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 2eio_1_C DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKC DATA SEQUENCE FLDANLA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.287 176.300 -0.021 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 3 K N 1.306 121.690 120.400 -0.027 0.000 2.515 3 K HA 0.206 4.527 4.320 0.002 0.000 0.196 3 K C 0.790 177.350 176.600 -0.066 0.000 1.038 3 K CA 0.453 56.719 56.287 -0.035 0.000 0.967 3 K CB -0.160 32.327 32.500 -0.021 0.000 0.780 3 K HN 0.420 nan 8.250 nan 0.000 0.483 4 I N 1.756 122.268 120.570 -0.096 0.000 2.588 4 I HA -0.037 4.134 4.170 0.002 0.000 0.283 4 I C 0.139 176.096 176.117 -0.267 0.000 1.119 4 I CA -0.151 61.037 61.300 -0.186 0.000 1.419 4 I CB 0.441 38.303 38.000 -0.231 0.000 1.394 4 I HN -0.057 nan 8.210 nan 0.000 0.562 5 I N 5.669 126.063 120.570 -0.294 0.000 2.460 5 I HA 0.297 4.468 4.170 0.002 0.000 0.298 5 I C -0.021 175.861 176.117 -0.393 0.000 0.989 5 I CA -0.517 60.630 61.300 -0.255 0.000 1.173 5 I CB 1.315 39.234 38.000 -0.136 0.000 1.338 5 I HN 0.447 nan 8.210 nan 0.000 0.456 6 H N 6.237 125.316 119.070 0.014 0.000 2.595 6 H HA 0.469 5.027 4.556 0.002 0.000 0.313 6 H C -0.164 175.191 175.328 0.044 0.000 1.023 6 H CA -0.448 55.630 56.048 0.049 0.000 1.218 6 H CB 1.612 31.411 29.762 0.063 0.000 1.403 6 H HN 0.368 nan 8.280 nan 0.000 0.477 7 L N 2.060 123.367 121.223 0.141 0.000 2.479 7 L HA 0.412 4.753 4.340 0.002 0.000 0.249 7 L C 1.082 178.023 176.870 0.118 0.000 1.178 7 L CA -0.402 54.512 54.840 0.122 0.000 0.811 7 L CB 0.824 42.985 42.059 0.170 0.000 1.187 7 L HN 0.617 nan 8.230 nan 0.000 0.480 8 T N -5.192 109.431 114.554 0.115 0.000 2.843 8 T HA 0.198 4.549 4.350 0.002 0.000 0.302 8 T C 0.226 174.976 174.700 0.084 0.000 1.232 8 T CA -0.799 61.343 62.100 0.070 0.000 1.009 8 T CB 1.525 70.425 68.868 0.054 0.000 1.254 8 T HN 0.505 nan 8.240 nan 0.000 0.504 9 D N 0.653 121.072 120.400 0.033 0.000 2.228 9 D HA -0.107 4.534 4.640 0.002 0.000 0.203 9 D C 0.760 177.105 176.300 0.075 0.000 0.988 9 D CA 1.829 55.841 54.000 0.019 0.000 0.864 9 D CB 0.106 40.902 40.800 -0.006 0.000 0.928 9 D HN 0.658 nan 8.370 nan 0.000 0.469 10 D N -0.334 120.114 120.400 0.079 0.000 2.355 10 D HA -0.092 4.549 4.640 0.002 0.000 0.233 10 D C 2.114 178.476 176.300 0.103 0.000 0.997 10 D CA 1.157 55.206 54.000 0.082 0.000 0.920 10 D CB -0.502 40.326 40.800 0.048 0.000 1.063 10 D HN 0.018 nan 8.370 nan 0.000 0.465 11 S N 0.407 116.156 115.700 0.082 0.000 2.428 11 S HA -0.310 4.161 4.470 0.002 0.000 0.240 11 S C 1.875 176.506 174.600 0.052 0.000 1.036 11 S CA 0.645 58.877 58.200 0.054 0.000 1.009 11 S CB -0.969 62.258 63.200 0.044 0.000 0.803 11 S HN 0.252 nan 8.310 nan 0.000 0.486 12 F N 3.157 123.086 119.950 -0.034 0.000 2.063 12 F HA -0.219 4.309 4.527 0.000 0.000 0.298 12 F C 2.413 178.169 175.800 -0.073 0.000 1.109 12 F CA 2.241 60.205 58.000 -0.060 0.000 1.212 12 F CB -0.679 38.307 39.000 -0.023 0.000 0.973 12 F HN 0.274 nan 8.300 nan 0.000 0.480 13 D N -1.062 119.398 120.400 0.100 0.000 2.149 13 D HA -0.162 4.479 4.640 0.002 0.000 0.198 13 D C 1.916 178.168 176.300 -0.081 0.000 0.990 13 D CA 1.939 55.950 54.000 0.019 0.000 0.839 13 D CB 0.035 40.881 40.800 0.077 0.000 0.948 13 D HN 0.346 nan 8.370 nan 0.000 0.460 14 T N 0.133 114.645 114.554 -0.070 0.000 2.866 14 T HA -0.067 4.284 4.350 0.002 0.000 0.250 14 T C 1.322 175.942 174.700 -0.133 0.000 1.033 14 T CA 0.765 62.818 62.100 -0.078 0.000 1.145 14 T CB -0.188 68.655 68.868 -0.042 0.000 0.866 14 T HN 0.034 nan 8.240 nan 0.000 0.434 15 D N 0.605 120.910 120.400 -0.157 0.000 2.178 15 D HA -0.035 4.606 4.640 0.002 0.000 0.201 15 D C 1.895 178.005 176.300 -0.316 0.000 0.980 15 D CA 0.750 54.634 54.000 -0.194 0.000 0.842 15 D CB 0.025 40.729 40.800 -0.161 0.000 0.948 15 D HN 0.245 nan 8.370 nan 0.000 0.472 16 V N -0.482 119.122 119.914 -0.517 0.000 3.001 16 V HA 0.045 4.165 4.120 0.002 0.000 0.228 16 V C 2.365 178.120 176.094 -0.564 0.000 1.204 16 V CA -0.031 61.842 62.300 -0.712 0.000 1.247 16 V CB -0.340 30.617 31.823 -1.442 0.000 1.093 16 V HN 0.030 nan 8.190 nan 0.000 0.504 17 L N 0.205 121.098 121.223 -0.550 0.000 2.129 17 L HA -0.207 4.134 4.340 0.002 0.000 0.212 17 L C 2.132 178.928 176.870 -0.123 0.000 1.087 17 L CA 1.867 56.558 54.840 -0.249 0.000 0.757 17 L CB -0.538 41.468 42.059 -0.090 0.000 0.896 17 L HN 0.350 nan 8.230 nan 0.000 0.434 18 K N -0.576 119.745 120.400 -0.132 0.000 2.355 18 K HA 0.270 4.591 4.320 0.002 0.000 0.198 18 K C 0.798 177.351 176.600 -0.078 0.000 1.039 18 K CA -0.059 56.184 56.287 -0.074 0.000 1.075 18 K CB 0.565 33.032 32.500 -0.054 0.000 0.870 18 K HN 0.163 nan 8.250 nan 0.000 0.540 19 A N 2.168 124.916 122.820 -0.121 0.000 2.547 19 A HA -0.093 4.228 4.320 0.002 0.000 0.233 19 A C -0.089 177.461 177.584 -0.057 0.000 1.067 19 A CA 0.329 52.305 52.037 -0.101 0.000 0.763 19 A CB 0.098 19.012 19.000 -0.142 0.000 1.007 19 A HN 0.237 nan 8.150 nan 0.000 0.506 20 D N 0.736 121.111 120.400 -0.042 0.000 2.225 20 D HA 0.474 5.115 4.640 0.002 0.000 0.248 20 D C 0.633 176.923 176.300 -0.015 0.000 1.096 20 D CA 1.300 55.286 54.000 -0.023 0.000 0.863 20 D CB 1.047 41.835 40.800 -0.019 0.000 1.156 20 D HN 1.347 nan 8.370 nan 0.000 0.450 21 G N 2.053 110.851 108.800 -0.003 0.000 2.760 21 G HA2 0.093 4.054 3.960 0.002 0.000 0.246 21 G HA3 0.093 4.054 3.960 0.002 0.000 0.246 21 G C -0.358 174.551 174.900 0.014 0.000 1.359 21 G CA -0.264 44.839 45.100 0.005 0.000 0.861 21 G HN 0.820 nan 8.290 nan 0.000 0.541 22 A N -0.409 122.423 122.820 0.020 0.000 2.401 22 A HA 0.690 5.011 4.320 0.002 0.000 0.259 22 A C 0.373 177.976 177.584 0.032 0.000 1.103 22 A CA 0.568 52.625 52.037 0.032 0.000 0.789 22 A CB 0.474 19.485 19.000 0.018 0.000 1.035 22 A HN 2.149 nan 8.150 nan 0.000 0.491 23 I N 2.840 123.448 120.570 0.065 0.000 2.548 23 I HA 0.494 4.664 4.170 0.002 0.000 0.287 23 I C -1.788 174.401 176.117 0.120 0.000 1.103 23 I CA -1.000 60.330 61.300 0.050 0.000 1.049 23 I CB 1.587 39.578 38.000 -0.015 0.000 1.232 23 I HN 0.591 nan 8.210 nan 0.000 0.429 24 L N 8.816 130.086 121.223 0.077 0.000 2.260 24 L HA 0.521 4.862 4.340 0.002 0.000 0.289 24 L C -1.057 175.884 176.870 0.118 0.000 1.057 24 L CA -0.081 54.826 54.840 0.112 0.000 0.811 24 L CB 1.367 43.459 42.059 0.054 0.000 1.184 24 L HN 0.446 nan 8.230 nan 0.000 0.429 25 V N 4.362 124.408 119.914 0.219 0.000 2.427 25 V HA 0.394 4.515 4.120 0.002 0.000 0.286 25 V C -0.600 175.620 176.094 0.208 0.000 1.034 25 V CA -0.627 61.784 62.300 0.185 0.000 0.893 25 V CB 1.624 33.630 31.823 0.305 0.000 0.982 25 V HN 0.778 nan 8.190 nan 0.000 0.452 26 D N 3.482 123.940 120.400 0.096 0.000 2.408 26 D HA 0.440 5.081 4.640 0.002 0.000 0.243 26 D C -0.952 175.465 176.300 0.196 0.000 1.075 26 D CA -0.315 53.801 54.000 0.192 0.000 0.832 26 D CB 0.955 41.814 40.800 0.098 0.000 1.162 26 D HN 0.278 nan 8.370 nan 0.000 0.515 27 F N 4.683 124.767 119.950 0.222 0.000 2.411 27 F HA 0.485 5.013 4.527 0.002 0.000 0.350 27 F C 0.175 176.152 175.800 0.296 0.000 1.114 27 F CA -0.691 57.444 58.000 0.224 0.000 1.135 27 F CB 0.757 39.826 39.000 0.115 0.000 1.120 27 F HN 0.311 nan 8.300 nan 0.000 0.495 28 W N 2.028 123.407 121.300 0.132 0.000 3.038 28 W HA 0.892 5.552 4.660 0.001 0.000 0.347 28 W C -2.006 174.548 176.519 0.059 0.000 1.219 28 W CA -2.106 55.289 57.345 0.084 0.000 1.142 28 W CB 1.241 30.727 29.460 0.043 0.000 1.484 28 W HN 0.657 nan 8.180 nan 0.000 0.586 29 A N 0.985 123.844 122.820 0.065 0.000 2.520 29 A HA 0.452 4.773 4.320 0.002 0.000 0.298 29 A C -0.532 177.089 177.584 0.061 0.000 1.051 29 A CA -0.629 51.312 52.037 -0.160 0.000 0.690 29 A CB 1.992 20.965 19.000 -0.044 0.000 1.281 29 A HN 0.548 nan 8.150 nan 0.000 0.402 30 E N 0.126 120.274 120.200 -0.086 0.000 2.442 30 E HA 0.058 4.409 4.350 0.002 0.000 0.260 30 E C -0.132 176.467 176.600 -0.001 0.000 1.148 30 E CA 0.808 57.136 56.400 -0.120 0.000 0.976 30 E CB 0.069 29.520 29.700 -0.414 0.000 0.967 30 E HN 0.695 nan 8.360 nan 0.000 0.454 31 W N -1.459 119.911 121.300 0.117 0.000 3.572 31 W HA -0.299 4.362 4.660 0.001 0.000 0.298 31 W C 0.534 177.100 176.519 0.077 0.000 1.113 31 W CA 0.157 57.549 57.345 0.078 0.000 0.657 31 W CB -2.052 27.437 29.460 0.049 0.000 2.150 31 W HN 0.380 nan 8.180 nan 0.000 1.471 32 C N 1.342 120.786 119.300 0.240 0.000 2.281 32 C HA 0.658 5.119 4.460 0.002 0.000 0.336 32 C C 1.994 177.074 174.990 0.151 0.000 1.217 32 C CA 0.184 59.315 59.018 0.187 0.000 1.730 32 C CB -0.135 27.712 27.740 0.180 0.000 2.338 32 C HN 0.494 nan 8.230 nan 0.000 0.521 33 G N 6.851 115.728 108.800 0.129 0.000 2.587 33 G HA2 -0.139 3.821 3.960 0.002 0.000 0.217 33 G HA3 -0.139 3.821 3.960 0.002 0.000 0.217 33 G C -0.603 174.342 174.900 0.075 0.000 1.240 33 G CA 1.415 46.573 45.100 0.096 0.000 0.794 33 G HN 0.629 nan 8.290 nan 0.000 0.580 34 P HA -0.165 nan 4.420 nan 0.000 0.217 34 P C 2.080 179.413 177.300 0.056 0.000 1.158 34 P CA 1.878 65.010 63.100 0.053 0.000 0.887 34 P CB -0.258 31.474 31.700 0.053 0.000 0.792 35 C N -0.603 118.751 119.300 0.090 0.000 2.413 35 C HA -0.139 4.322 4.460 0.002 0.000 0.276 35 C C 2.471 177.477 174.990 0.027 0.000 1.236 35 C CA 0.784 59.861 59.018 0.099 0.000 1.735 35 C CB -1.503 26.365 27.740 0.214 0.000 2.031 35 C HN 0.257 nan 8.230 nan 0.000 0.474 36 K N 0.558 120.979 120.400 0.036 0.000 2.103 36 K HA -0.104 4.217 4.320 0.002 0.000 0.207 36 K C 1.992 178.583 176.600 -0.014 0.000 1.048 36 K CA 1.236 57.520 56.287 -0.004 0.000 0.930 36 K CB -0.478 32.037 32.500 0.025 0.000 0.716 36 K HN 0.485 nan 8.250 nan 0.000 0.444 37 M N 0.689 120.292 119.600 0.005 0.000 2.067 37 M HA -0.089 4.392 4.480 0.002 0.000 0.260 37 M C 2.372 178.663 176.300 -0.013 0.000 1.069 37 M CA 1.416 56.716 55.300 0.001 0.000 1.117 37 M CB -0.902 31.704 32.600 0.012 0.000 1.334 37 M HN 0.181 nan 8.290 nan 0.000 0.407 38 I N -2.448 118.113 120.570 -0.016 0.000 3.564 38 I HA 0.141 4.312 4.170 0.002 0.000 0.294 38 I C 2.183 178.267 176.117 -0.054 0.000 1.289 38 I CA 0.523 61.807 61.300 -0.026 0.000 1.325 38 I CB -0.614 37.375 38.000 -0.018 0.000 1.039 38 I HN 0.022 nan 8.210 nan 0.000 0.474 39 A N 3.245 126.017 122.820 -0.080 0.000 1.858 39 A HA -0.033 4.288 4.320 0.002 0.000 0.216 39 A C 0.454 177.977 177.584 -0.101 0.000 1.190 39 A CA 1.772 53.728 52.037 -0.135 0.000 0.617 39 A CB -2.021 16.868 19.000 -0.185 0.000 0.827 39 A HN 0.455 nan 8.150 nan 0.000 0.443 40 P HA -0.071 nan 4.420 nan 0.000 0.221 40 P C 1.406 178.685 177.300 -0.035 0.000 1.150 40 P CA 0.882 63.952 63.100 -0.050 0.000 0.800 40 P CB -0.134 31.545 31.700 -0.036 0.000 0.787 41 I N -0.775 119.777 120.570 -0.031 0.000 2.500 41 I HA -0.141 4.030 4.170 0.002 0.000 0.252 41 I C 2.541 178.645 176.117 -0.020 0.000 1.142 41 I CA 0.856 62.147 61.300 -0.016 0.000 1.451 41 I CB -0.495 37.499 38.000 -0.010 0.000 1.093 41 I HN -0.148 nan 8.210 nan 0.000 0.430 42 L N 0.362 121.560 121.223 -0.042 0.000 2.141 42 L HA -0.205 4.136 4.340 0.002 0.000 0.209 42 L C 1.987 178.830 176.870 -0.046 0.000 1.094 42 L CA 1.154 55.964 54.840 -0.051 0.000 0.763 42 L CB -0.603 41.409 42.059 -0.078 0.000 0.908 42 L HN 0.223 nan 8.230 nan 0.000 0.437 43 D N 0.078 120.449 120.400 -0.049 0.000 2.144 43 D HA -0.169 4.472 4.640 0.002 0.000 0.199 43 D C 2.103 178.397 176.300 -0.011 0.000 0.984 43 D CA 1.068 55.045 54.000 -0.039 0.000 0.834 43 D CB 0.026 40.800 40.800 -0.043 0.000 0.955 43 D HN 0.370 nan 8.370 nan 0.000 0.465 44 E N -0.172 120.028 120.200 0.001 0.000 2.152 44 E HA -0.072 4.279 4.350 0.002 0.000 0.192 44 E C 1.921 178.559 176.600 0.063 0.000 0.983 44 E CA 0.236 56.651 56.400 0.026 0.000 0.818 44 E CB 0.219 29.935 29.700 0.026 0.000 0.758 44 E HN 0.219 nan 8.360 nan 0.000 0.467 45 I N 1.201 121.804 120.570 0.056 0.000 2.252 45 I HA -0.166 4.005 4.170 0.002 0.000 0.245 45 I C 2.495 178.680 176.117 0.114 0.000 1.102 45 I CA 0.903 62.260 61.300 0.096 0.000 1.385 45 I CB -1.332 36.649 38.000 -0.031 0.000 1.064 45 I HN -0.001 nan 8.210 nan 0.000 0.414 46 A N 0.516 123.360 122.820 0.040 0.000 1.986 46 A HA -0.223 4.098 4.320 0.002 0.000 0.220 46 A C 1.964 179.582 177.584 0.056 0.000 1.171 46 A CA 2.033 54.088 52.037 0.031 0.000 0.640 46 A CB -0.451 18.542 19.000 -0.013 0.000 0.811 46 A HN 0.414 nan 8.150 nan 0.000 0.451 47 D N -0.823 119.612 120.400 0.058 0.000 2.269 47 D HA -0.041 4.600 4.640 0.002 0.000 0.220 47 D C 1.855 178.189 176.300 0.056 0.000 0.962 47 D CA 1.008 55.035 54.000 0.044 0.000 0.884 47 D CB -0.442 40.372 40.800 0.023 0.000 1.023 47 D HN 0.603 nan 8.370 nan 0.000 0.484 48 E N -0.082 120.171 120.200 0.089 0.000 2.209 48 E HA -0.170 4.181 4.350 0.002 0.000 0.196 48 E C 0.635 177.205 176.600 -0.050 0.000 0.993 48 E CA 0.816 57.237 56.400 0.035 0.000 0.819 48 E CB -0.026 29.722 29.700 0.079 0.000 0.745 48 E HN 0.377 nan 8.360 nan 0.000 0.477 49 Y N 0.593 120.888 120.300 -0.008 0.000 2.708 49 Y HA 0.136 4.686 4.550 0.001 0.000 0.287 49 Y C 0.477 176.370 175.900 -0.012 0.000 1.145 49 Y CA -0.672 57.422 58.100 -0.009 0.000 1.249 49 Y CB 0.011 38.468 38.460 -0.005 0.000 1.152 49 Y HN -0.064 nan 8.280 nan 0.000 0.532 50 Q N 0.772 120.621 119.800 0.082 0.000 2.333 50 Q HA 0.258 4.599 4.340 0.002 0.000 0.299 50 Q C 1.510 177.527 176.000 0.029 0.000 1.067 50 Q CA 1.529 57.358 55.803 0.044 0.000 0.943 50 Q CB 0.523 29.271 28.738 0.016 0.000 1.233 50 Q HN 0.668 nan 8.270 nan 0.000 0.401 51 G N 3.197 112.010 108.800 0.023 0.000 2.284 51 G HA2 -0.397 3.564 3.960 0.002 0.000 0.261 51 G HA3 -0.397 3.564 3.960 0.002 0.000 0.261 51 G C 0.867 175.780 174.900 0.022 0.000 0.997 51 G CA 0.925 46.033 45.100 0.014 0.000 0.621 51 G HN 0.723 nan 8.290 nan 0.000 0.534 52 K N -0.840 119.588 120.400 0.047 0.000 2.367 52 K HA 0.580 4.901 4.320 0.002 0.000 0.198 52 K C 0.585 177.229 176.600 0.072 0.000 1.132 52 K CA 0.678 57.001 56.287 0.059 0.000 0.941 52 K CB 0.180 32.727 32.500 0.077 0.000 1.052 52 K HN 0.672 nan 8.250 nan 0.000 0.507 53 L N 0.666 121.948 121.223 0.098 0.000 2.381 53 L HA 0.547 4.888 4.340 0.002 0.000 0.268 53 L C -1.431 175.458 176.870 0.033 0.000 0.997 53 L CA -0.173 54.704 54.840 0.061 0.000 0.818 53 L CB 2.344 44.434 42.059 0.051 0.000 1.310 53 L HN 0.056 nan 8.230 nan 0.000 0.416 54 T N 3.628 118.185 114.554 0.004 0.000 2.794 54 T HA 0.559 4.909 4.350 0.002 0.000 0.280 54 T C -0.751 173.931 174.700 -0.029 0.000 0.987 54 T CA -0.372 61.718 62.100 -0.018 0.000 0.993 54 T CB 1.475 70.323 68.868 -0.034 0.000 0.939 54 T HN 0.353 nan 8.240 nan 0.000 0.449 55 V N 3.141 123.027 119.914 -0.046 0.000 2.333 55 V HA 0.650 4.771 4.120 0.002 0.000 0.274 55 V C 0.324 176.360 176.094 -0.097 0.000 1.028 55 V CA -0.760 61.505 62.300 -0.059 0.000 0.851 55 V CB 0.589 32.372 31.823 -0.067 0.000 1.000 55 V HN 1.065 nan 8.190 nan 0.000 0.456 56 A N 6.249 129.023 122.820 -0.077 0.000 2.317 56 A HA 0.812 5.133 4.320 0.002 0.000 0.327 56 A C -0.220 177.319 177.584 -0.074 0.000 1.178 56 A CA -0.784 51.191 52.037 -0.104 0.000 0.817 56 A CB 1.023 19.968 19.000 -0.091 0.000 1.189 56 A HN 0.622 nan 8.150 nan 0.000 0.489 57 K N 1.400 121.752 120.400 -0.081 0.000 2.221 57 K HA 0.553 4.874 4.320 0.002 0.000 0.258 57 K C -1.769 174.962 176.600 0.218 0.000 0.944 57 K CA -0.662 55.671 56.287 0.077 0.000 0.823 57 K CB 2.120 34.661 32.500 0.068 0.000 1.113 57 K HN 0.492 nan 8.250 nan 0.000 0.431 58 L N 3.383 124.733 121.223 0.213 0.000 2.415 58 L HA 0.297 4.638 4.340 0.002 0.000 0.268 58 L C -0.712 176.106 176.870 -0.087 0.000 0.984 58 L CA -0.450 54.403 54.840 0.022 0.000 0.853 58 L CB 1.234 43.108 42.059 -0.309 0.000 1.215 58 L HN 0.486 nan 8.230 nan 0.000 0.419 59 N N 4.949 123.521 118.700 -0.213 0.000 2.416 59 N HA 0.042 4.783 4.740 0.002 0.000 0.265 59 N C 1.431 176.710 175.510 -0.384 0.000 1.195 59 N CA 0.080 52.697 53.050 -0.721 0.000 0.943 59 N CB 0.636 38.717 38.487 -0.676 0.000 1.115 59 N HN 0.824 nan 8.380 nan 0.000 0.481 60 I N 0.558 120.939 120.570 -0.315 0.000 2.454 60 I HA -0.162 4.008 4.170 0.002 0.000 0.254 60 I C 0.948 176.991 176.117 -0.123 0.000 1.156 60 I CA 0.988 62.222 61.300 -0.110 0.000 1.433 60 I CB 0.001 37.999 38.000 -0.003 0.000 1.082 60 I HN 0.222 nan 8.210 nan 0.000 0.432 61 D N 1.810 122.093 120.400 -0.194 0.000 2.077 61 D HA -0.185 4.456 4.640 0.002 0.000 0.197 61 D C 2.217 178.450 176.300 -0.112 0.000 0.983 61 D CA 1.672 55.590 54.000 -0.136 0.000 0.841 61 D CB -0.502 40.205 40.800 -0.156 0.000 0.992 61 D HN 0.576 nan 8.370 nan 0.000 0.450 62 Q N 0.225 119.939 119.800 -0.143 0.000 2.541 62 Q HA 0.002 4.343 4.340 0.002 0.000 0.215 62 Q C -0.150 175.804 176.000 -0.077 0.000 0.977 62 Q CA 0.557 56.301 55.803 -0.098 0.000 0.934 62 Q CB 0.068 28.743 28.738 -0.105 0.000 0.988 62 Q HN 0.192 nan 8.270 nan 0.000 0.521 63 N N 0.472 119.119 118.700 -0.087 0.000 2.710 63 N HA 0.116 4.857 4.740 0.002 0.000 0.244 63 N C -2.470 173.012 175.510 -0.047 0.000 1.321 63 N CA -0.771 52.242 53.050 -0.062 0.000 0.758 63 N CB 1.657 40.103 38.487 -0.069 0.000 1.284 63 N HN 0.029 nan 8.380 nan 0.000 0.530 64 P HA 0.157 nan 4.420 nan 0.000 0.261 64 P C 0.937 178.227 177.300 -0.017 0.000 1.268 64 P CA 0.305 63.392 63.100 -0.021 0.000 0.833 64 P CB 0.627 32.313 31.700 -0.025 0.000 1.231 65 G N -0.239 108.546 108.800 -0.026 0.000 2.709 65 G HA2 -0.086 3.875 3.960 0.002 0.000 0.208 65 G HA3 -0.086 3.875 3.960 0.002 0.000 0.208 65 G C 1.461 176.331 174.900 -0.050 0.000 1.129 65 G CA 0.790 45.869 45.100 -0.034 0.000 0.793 65 G HN 0.293 nan 8.290 nan 0.000 0.524 66 T N 0.677 115.193 114.554 -0.062 0.000 2.851 66 T HA 0.184 4.535 4.350 0.002 0.000 0.262 66 T C 2.684 177.422 174.700 0.064 0.000 1.043 66 T CA 1.893 63.919 62.100 -0.125 0.000 1.140 66 T CB -0.361 68.305 68.868 -0.336 0.000 0.872 66 T HN 0.211 nan 8.240 nan 0.000 0.446 67 A N 2.235 125.166 122.820 0.185 0.000 1.883 67 A HA 0.044 4.365 4.320 0.002 0.000 0.217 67 A C 0.274 177.897 177.584 0.066 0.000 1.186 67 A CA 1.607 53.808 52.037 0.273 0.000 0.624 67 A CB -1.674 17.470 19.000 0.241 0.000 0.822 67 A HN 0.485 nan 8.150 nan 0.000 0.444 68 P HA -0.121 nan 4.420 nan 0.000 0.218 68 P C 1.038 178.289 177.300 -0.082 0.000 1.149 68 P CA 1.294 64.373 63.100 -0.035 0.000 0.817 68 P CB -0.081 31.597 31.700 -0.036 0.000 0.785 69 K N -1.759 118.555 120.400 -0.143 0.000 2.228 69 K HA -0.152 4.169 4.320 0.002 0.000 0.205 69 K C -0.008 176.273 176.600 -0.533 0.000 1.045 69 K CA 1.181 57.255 56.287 -0.355 0.000 0.931 69 K CB -0.381 31.825 32.500 -0.491 0.000 0.727 69 K HN 0.315 nan 8.250 nan 0.000 0.458 70 Y N -0.188 120.107 120.300 -0.007 0.000 2.341 70 Y HA 0.289 4.840 4.550 0.000 0.000 0.338 70 Y C 0.869 176.720 175.900 -0.082 0.000 0.965 70 Y CA -1.213 56.877 58.100 -0.017 0.000 1.108 70 Y CB 1.677 40.145 38.460 0.014 0.000 1.180 70 Y HN -0.075 nan 8.280 nan 0.000 0.458 71 G N 4.860 113.688 108.800 0.046 0.000 2.554 71 G HA2 -0.031 3.929 3.960 0.002 0.000 0.280 71 G HA3 -0.031 3.929 3.960 0.002 0.000 0.280 71 G C -0.006 174.868 174.900 -0.043 0.000 0.635 71 G CA 0.056 45.151 45.100 -0.008 0.000 2.103 71 G HN 0.644 nan 8.290 nan 0.000 0.551 72 I N 1.489 122.009 120.570 -0.083 0.000 2.276 72 I HA 0.165 4.336 4.170 0.002 0.000 0.290 72 I C 0.684 176.742 176.117 -0.098 0.000 1.109 72 I CA -0.382 60.830 61.300 -0.147 0.000 1.229 72 I CB 0.579 38.394 38.000 -0.309 0.000 1.452 72 I HN 0.195 nan 8.210 nan 0.000 0.497 73 R N 5.224 125.681 120.500 -0.071 0.000 3.657 73 R HA 0.482 4.823 4.340 0.002 0.000 0.220 73 R C 0.226 176.501 176.300 -0.042 0.000 1.548 73 R CA -0.340 55.732 56.100 -0.047 0.000 1.465 73 R CB 0.361 30.640 30.300 -0.035 0.000 1.330 73 R HN 0.839 nan 8.270 nan 0.000 0.707 74 G N 1.543 110.318 108.800 -0.041 0.000 2.484 74 G HA2 0.009 3.970 3.960 0.002 0.000 0.685 74 G HA3 0.009 3.970 3.960 0.002 0.000 0.685 74 G C -0.831 174.058 174.900 -0.018 0.000 1.294 74 G CA -0.898 44.189 45.100 -0.021 0.000 0.879 74 G HN 0.426 nan 8.290 nan 0.000 0.646 75 I N -1.650 118.931 120.570 0.018 0.000 3.095 75 I HA 0.855 5.026 4.170 0.002 0.000 0.310 75 I C -2.312 173.845 176.117 0.066 0.000 1.196 75 I CA -2.693 58.640 61.300 0.055 0.000 0.985 75 I CB 2.535 40.602 38.000 0.111 0.000 1.250 75 I HN 0.499 nan 8.210 nan 0.000 0.446 76 P HA 0.244 nan 4.420 nan 0.000 0.276 76 P C -0.707 176.630 177.300 0.062 0.000 1.243 76 P CA 0.220 63.387 63.100 0.112 0.000 0.768 76 P CB 1.060 32.826 31.700 0.110 0.000 0.856 77 T N 3.347 117.952 114.554 0.085 0.000 2.887 77 T HA 0.567 4.918 4.350 0.002 0.000 0.288 77 T C -0.200 174.557 174.700 0.095 0.000 1.021 77 T CA -0.513 61.589 62.100 0.003 0.000 1.000 77 T CB 0.958 69.755 68.868 -0.117 0.000 1.034 77 T HN 0.240 nan 8.240 nan 0.000 0.467 78 L N 3.043 124.269 121.223 0.004 0.000 2.362 78 L HA 0.592 4.933 4.340 0.002 0.000 0.275 78 L C -1.352 175.547 176.870 0.048 0.000 0.998 78 L CA -1.030 53.849 54.840 0.065 0.000 0.820 78 L CB 1.639 43.673 42.059 -0.042 0.000 1.270 78 L HN 0.302 nan 8.230 nan 0.000 0.415 79 L N 3.953 125.280 121.223 0.174 0.000 2.322 79 L HA 0.493 4.834 4.340 0.002 0.000 0.281 79 L C -0.612 176.300 176.870 0.070 0.000 1.014 79 L CA -0.285 54.586 54.840 0.052 0.000 0.815 79 L CB 1.800 43.886 42.059 0.046 0.000 1.247 79 L HN 0.355 nan 8.230 nan 0.000 0.421 80 L N 4.222 125.433 121.223 -0.019 0.000 2.276 80 L HA 0.560 4.901 4.340 0.002 0.000 0.286 80 L C -1.185 175.593 176.870 -0.154 0.000 1.024 80 L CA 0.200 55.049 54.840 0.015 0.000 0.826 80 L CB 0.285 42.366 42.059 0.037 0.000 1.211 80 L HN 0.267 nan 8.230 nan 0.000 0.422 81 F N 4.510 124.460 119.950 0.000 0.000 2.408 81 F HA 0.507 5.037 4.527 0.004 0.000 0.344 81 F C 0.373 176.156 175.800 -0.028 0.000 1.112 81 F CA -0.302 57.685 58.000 -0.022 0.000 1.096 81 F CB 1.283 40.249 39.000 -0.057 0.000 1.129 81 F HN 0.310 nan 8.300 nan 0.000 0.486 82 K N 3.171 123.656 120.400 0.140 0.000 2.616 82 K HA 0.274 4.595 4.320 0.002 0.000 0.241 82 K C -0.682 175.969 176.600 0.084 0.000 0.961 82 K CA -0.704 55.629 56.287 0.077 0.000 0.942 82 K CB 1.103 33.617 32.500 0.023 0.000 1.153 82 K HN 0.639 nan 8.250 nan 0.000 0.452 83 N N 1.539 120.283 118.700 0.073 0.000 2.818 83 N HA -0.196 4.545 4.740 0.002 0.000 0.250 83 N C 0.578 176.136 175.510 0.079 0.000 1.108 83 N CA 1.382 54.465 53.050 0.056 0.000 0.745 83 N CB -1.085 37.427 38.487 0.042 0.000 1.104 83 N HN 1.050 nan 8.380 nan 0.000 0.557 84 G N -0.918 107.957 108.800 0.124 0.000 2.195 84 G HA2 -0.331 3.630 3.960 0.002 0.000 0.246 84 G HA3 -0.331 3.630 3.960 0.002 0.000 0.246 84 G C -0.200 174.879 174.900 0.299 0.000 0.984 84 G CA 0.416 45.605 45.100 0.149 0.000 0.633 84 G HN 0.677 nan 8.290 nan 0.000 0.525 85 E N 0.492 120.857 120.200 0.274 0.000 2.187 85 E HA 0.546 4.897 4.350 0.002 0.000 0.268 85 E C 0.321 176.972 176.600 0.084 0.000 0.896 85 E CA -0.839 55.693 56.400 0.218 0.000 0.766 85 E CB 1.787 31.558 29.700 0.119 0.000 1.142 85 E HN 0.131 nan 8.360 nan 0.000 0.408 86 V N 4.409 124.262 119.914 -0.102 0.000 2.475 86 V HA -0.044 4.077 4.120 0.002 0.000 0.292 86 V C 1.041 177.007 176.094 -0.212 0.000 1.003 86 V CA 1.194 63.202 62.300 -0.488 0.000 1.120 86 V CB 0.412 31.958 31.823 -0.461 0.000 0.937 86 V HN 0.894 nan 8.190 nan 0.000 0.476 87 A N 4.547 127.246 122.820 -0.202 0.000 1.924 87 A HA 0.702 5.023 4.320 0.002 0.000 0.211 87 A C 1.022 178.560 177.584 -0.076 0.000 1.198 87 A CA 0.948 52.925 52.037 -0.100 0.000 0.657 87 A CB 0.164 19.115 19.000 -0.081 0.000 0.852 87 A HN 1.223 nan 8.150 nan 0.000 0.454 88 A N -1.775 121.006 122.820 -0.064 0.000 2.606 88 A HA 0.640 4.961 4.320 0.002 0.000 0.293 88 A C -0.483 177.199 177.584 0.164 0.000 1.082 88 A CA 0.286 52.360 52.037 0.063 0.000 0.685 88 A CB 0.833 19.850 19.000 0.028 0.000 1.284 88 A HN 0.735 nan 8.150 nan 0.000 0.408 89 T N -0.035 114.630 114.554 0.185 0.000 2.912 89 T HA 0.697 5.048 4.350 0.002 0.000 0.299 89 T C -1.305 173.315 174.700 -0.134 0.000 1.052 89 T CA -0.481 61.639 62.100 0.035 0.000 0.996 89 T CB 1.437 70.275 68.868 -0.051 0.000 1.070 89 T HN 0.763 nan 8.240 nan 0.000 0.465 90 K N 3.442 123.613 120.400 -0.382 0.000 2.507 90 K HA 0.676 4.997 4.320 0.002 0.000 0.252 90 K C -1.346 175.077 176.600 -0.294 0.000 0.943 90 K CA -0.641 55.314 56.287 -0.553 0.000 0.808 90 K CB 1.586 33.358 32.500 -1.213 0.000 1.142 90 K HN 0.538 nan 8.250 nan 0.000 0.426 91 V N 3.146 122.943 119.914 -0.196 0.000 2.612 91 V HA 0.835 4.956 4.120 0.002 0.000 0.301 91 V C 0.458 176.493 176.094 -0.098 0.000 1.046 91 V CA 0.275 62.501 62.300 -0.122 0.000 0.946 91 V CB 1.044 32.815 31.823 -0.088 0.000 1.003 91 V HN 0.985 nan 8.190 nan 0.000 0.459 92 G N 2.891 111.653 108.800 -0.062 0.000 2.781 92 G HA2 0.264 4.224 3.960 0.002 0.000 0.683 92 G HA3 0.264 4.224 3.960 0.002 0.000 0.683 92 G C -0.100 174.777 174.900 -0.038 0.000 1.390 92 G CA -0.387 44.690 45.100 -0.040 0.000 0.850 92 G HN 1.625 nan 8.290 nan 0.000 0.557 93 A N 0.100 122.909 122.820 -0.018 0.000 2.445 93 A HA 0.755 5.076 4.320 0.002 0.000 0.242 93 A C 0.764 178.333 177.584 -0.025 0.000 1.075 93 A CA 0.958 52.987 52.037 -0.013 0.000 0.777 93 A CB -0.019 18.982 19.000 0.002 0.000 1.013 93 A HN 2.225 nan 8.150 nan 0.000 0.493 94 L N -0.066 121.142 121.223 -0.025 0.000 2.540 94 L HA 0.798 5.139 4.340 0.002 0.000 0.256 94 L C -0.066 176.797 176.870 -0.011 0.000 1.001 94 L CA -0.747 54.078 54.840 -0.025 0.000 0.843 94 L CB 1.628 43.658 42.059 -0.049 0.000 1.436 94 L HN 0.723 nan 8.230 nan 0.000 0.410 95 S N 0.039 115.738 115.700 -0.002 0.000 2.645 95 S HA 0.299 4.770 4.470 0.002 0.000 0.266 95 S C 0.845 175.454 174.600 0.014 0.000 1.258 95 S CA -0.443 57.762 58.200 0.007 0.000 0.990 95 S CB 1.444 64.651 63.200 0.011 0.000 0.967 95 S HN 0.869 nan 8.310 nan 0.000 0.556 96 K N 1.012 121.424 120.400 0.020 0.000 2.009 96 K HA -0.117 4.204 4.320 0.002 0.000 0.210 96 K C 2.144 178.772 176.600 0.048 0.000 1.049 96 K CA 1.941 58.247 56.287 0.032 0.000 0.929 96 K CB -1.360 31.160 32.500 0.033 0.000 0.714 96 K HN 0.865 nan 8.250 nan 0.000 0.440 97 G N 0.875 109.701 108.800 0.045 0.000 2.432 97 G HA2 -0.257 3.704 3.960 0.002 0.000 0.219 97 G HA3 -0.257 3.704 3.960 0.002 0.000 0.219 97 G C 1.452 176.387 174.900 0.059 0.000 1.135 97 G CA 0.548 45.681 45.100 0.053 0.000 0.767 97 G HN 0.475 nan 8.290 nan 0.000 0.550 98 Q N -0.704 119.124 119.800 0.047 0.000 2.119 98 Q HA 0.028 4.369 4.340 0.002 0.000 0.201 98 Q C 2.426 178.474 176.000 0.080 0.000 0.972 98 Q CA 0.793 56.627 55.803 0.051 0.000 0.847 98 Q CB -0.215 28.537 28.738 0.024 0.000 0.903 98 Q HN 0.430 nan 8.270 nan 0.000 0.433 99 L N 1.213 122.475 121.223 0.065 0.000 2.141 99 L HA -0.115 4.226 4.340 0.002 0.000 0.209 99 L C 1.804 178.757 176.870 0.139 0.000 1.094 99 L CA 1.747 56.643 54.840 0.093 0.000 0.763 99 L CB -0.161 41.919 42.059 0.034 0.000 0.908 99 L HN -0.029 nan 8.230 nan 0.000 0.437 100 K N -1.496 118.970 120.400 0.110 0.000 2.057 100 K HA -0.133 4.188 4.320 0.002 0.000 0.206 100 K C 2.142 178.818 176.600 0.127 0.000 1.050 100 K CA 1.532 57.901 56.287 0.137 0.000 0.935 100 K CB -0.403 32.196 32.500 0.165 0.000 0.715 100 K HN 0.409 nan 8.250 nan 0.000 0.439 101 C N 0.422 119.791 119.300 0.116 0.000 2.425 101 C HA -0.135 4.326 4.460 0.002 0.000 0.277 101 C C 2.374 177.427 174.990 0.103 0.000 1.280 101 C CA 0.435 59.510 59.018 0.095 0.000 1.744 101 C CB -0.848 26.943 27.740 0.085 0.000 1.989 101 C HN 0.465 nan 8.230 nan 0.000 0.491 102 F N 1.330 121.278 119.950 -0.002 0.000 2.075 102 F HA -0.116 4.411 4.527 0.001 0.000 0.297 102 F C 2.146 177.931 175.800 -0.024 0.000 1.113 102 F CA 1.654 59.644 58.000 -0.017 0.000 1.218 102 F CB -0.443 38.539 39.000 -0.029 0.000 0.984 102 F HN 0.088 nan 8.300 nan 0.000 0.472 103 L N 0.347 121.456 121.223 -0.190 0.000 1.970 103 L HA -0.273 4.068 4.340 0.002 0.000 0.212 103 L C 2.219 178.971 176.870 -0.196 0.000 1.071 103 L CA 1.730 56.378 54.840 -0.319 0.000 0.751 103 L CB -1.008 40.895 42.059 -0.259 0.000 0.889 103 L HN 0.134 nan 8.230 nan 0.000 0.432 104 D N 0.170 120.556 120.400 -0.024 0.000 2.228 104 D HA -0.173 4.468 4.640 0.002 0.000 0.203 104 D C 1.954 178.227 176.300 -0.045 0.000 0.988 104 D CA 1.498 55.513 54.000 0.024 0.000 0.864 104 D CB -0.025 40.817 40.800 0.069 0.000 0.928 104 D HN 0.367 nan 8.370 nan 0.000 0.469 105 A N -0.122 122.638 122.820 -0.100 0.000 2.251 105 A HA 0.020 4.341 4.320 0.002 0.000 0.209 105 A C 1.389 178.883 177.584 -0.149 0.000 1.187 105 A CA 0.339 52.317 52.037 -0.098 0.000 0.823 105 A CB 0.140 19.097 19.000 -0.073 0.000 0.846 105 A HN 0.076 nan 8.150 nan 0.000 0.486 106 N N -0.775 117.788 118.700 -0.228 0.000 2.143 106 N HA 0.192 4.933 4.740 0.002 0.000 0.222 106 N C -0.091 175.322 175.510 -0.162 0.000 1.264 106 N CA 0.035 52.945 53.050 -0.234 0.000 0.897 106 N CB 0.667 38.906 38.487 -0.414 0.000 1.092 106 N HN 0.342 nan 8.380 nan 0.000 0.516 107 L N 1.751 122.907 121.223 -0.110 0.000 3.035 107 L HA 0.426 4.767 4.340 0.002 0.000 0.232 107 L C 0.635 177.488 176.870 -0.029 0.000 1.341 107 L CA -0.203 54.606 54.840 -0.053 0.000 1.177 107 L CB -0.598 41.460 42.059 -0.002 0.000 1.555 107 L HN 0.023 nan 8.230 nan 0.000 0.473 108 A N 0.000 122.797 122.820 -0.039 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 108 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486