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 3b83_1_D DATA FIRST_RESID 1 DATA SEQUENCE LQPPFNIKVT NITLTTAVVT WQPPILPIEG ILVTFGRKND PSDETTVDLT DATA SEQUENCE SSITSLTLTN LEPNTTYEIR IVARNGQQYS PPVSTTFTTG S 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.883 176.870 0.022 0.000 1.165 1 L CA 0.000 54.847 54.840 0.012 0.000 0.813 1 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 2 Q N 1.655 121.474 119.800 0.033 0.000 2.548 2 Q HA 0.403 4.744 4.340 0.001 0.000 0.232 2 Q C -2.853 173.191 176.000 0.074 0.000 0.838 2 Q CA -1.077 54.757 55.803 0.051 0.000 1.032 2 Q CB 2.139 30.906 28.738 0.048 0.000 1.548 2 Q HN 0.203 nan 8.270 nan 0.000 0.479 3 P HA 0.543 nan 4.420 nan 0.000 0.281 3 P C -2.563 174.855 177.300 0.197 0.000 1.281 3 P CA -1.465 61.705 63.100 0.116 0.000 0.811 3 P CB 1.377 33.138 31.700 0.102 0.000 1.154 4 P HA 0.417 nan 4.420 nan 0.000 0.337 4 P C -0.862 176.655 177.300 0.362 0.000 1.340 4 P CA 0.097 63.304 63.100 0.178 0.000 0.764 4 P CB 0.124 31.845 31.700 0.034 0.000 1.718 5 F N -5.368 114.656 119.950 0.123 0.000 2.940 5 F HA 0.349 4.877 4.527 0.001 0.000 0.334 5 F C -0.687 175.188 175.800 0.125 0.000 1.129 5 F CA -1.071 56.989 58.000 0.100 0.000 0.893 5 F CB -0.324 38.719 39.000 0.072 0.000 1.363 5 F HN 0.306 nan 8.300 nan 0.000 0.452 6 N N 0.972 119.852 118.700 0.299 0.000 2.815 6 N HA -0.164 4.577 4.740 0.001 0.000 0.249 6 N C -0.555 175.026 175.510 0.119 0.000 1.114 6 N CA 0.885 54.050 53.050 0.191 0.000 0.717 6 N CB -0.553 38.036 38.487 0.170 0.000 1.074 6 N HN 0.722 nan 8.380 nan 0.000 0.555 7 I N 1.034 121.687 120.570 0.139 0.000 2.752 7 I HA -0.105 4.066 4.170 0.001 0.000 0.289 7 I C 0.719 176.902 176.117 0.111 0.000 1.197 7 I CA 1.119 62.508 61.300 0.148 0.000 1.432 7 I CB 0.278 38.352 38.000 0.123 0.000 1.359 7 I HN -0.077 nan 8.210 nan 0.000 0.571 8 K N 5.355 125.811 120.400 0.093 0.000 2.513 8 K HA 0.528 4.849 4.320 0.001 0.000 0.251 8 K C -1.423 175.178 176.600 0.002 0.000 0.939 8 K CA -0.723 55.591 56.287 0.046 0.000 0.793 8 K CB 2.807 35.322 32.500 0.025 0.000 1.241 8 K HN 0.230 nan 8.250 nan 0.000 0.431 9 V N 2.586 122.477 119.914 -0.038 0.000 2.394 9 V HA 0.371 4.492 4.120 0.001 0.000 0.282 9 V C -0.013 175.994 176.094 -0.146 0.000 1.031 9 V CA -0.313 61.889 62.300 -0.164 0.000 0.881 9 V CB 1.487 33.128 31.823 -0.304 0.000 0.982 9 V HN 0.819 nan 8.190 nan 0.000 0.451 10 T N 2.789 117.244 114.554 -0.165 0.000 2.927 10 T HA 0.336 4.687 4.350 0.001 0.000 0.286 10 T C 0.198 174.816 174.700 -0.136 0.000 1.040 10 T CA -0.822 61.206 62.100 -0.120 0.000 1.010 10 T CB 0.725 69.537 68.868 -0.093 0.000 1.177 10 T HN 0.699 nan 8.240 nan 0.000 0.546 11 N N 0.844 119.490 118.700 -0.091 0.000 2.718 11 N HA -0.151 4.590 4.740 0.001 0.000 0.268 11 N C -0.658 174.799 175.510 -0.088 0.000 0.965 11 N CA 0.234 53.238 53.050 -0.076 0.000 0.817 11 N CB -1.327 37.118 38.487 -0.070 0.000 0.914 11 N HN 0.481 nan 8.380 nan 0.000 0.558 12 I N 0.323 120.844 120.570 -0.081 0.000 2.483 12 I HA 0.011 4.182 4.170 0.001 0.000 0.291 12 I C 1.600 177.712 176.117 -0.008 0.000 1.112 12 I CA -0.119 61.144 61.300 -0.063 0.000 1.350 12 I CB -0.087 37.903 38.000 -0.017 0.000 1.419 12 I HN 0.370 nan 8.210 nan 0.000 0.523 13 T N 3.009 117.558 114.554 -0.008 0.000 2.923 13 T HA 0.398 4.748 4.350 0.001 0.000 0.282 13 T C 1.225 175.948 174.700 0.039 0.000 1.137 13 T CA -0.628 61.478 62.100 0.011 0.000 0.958 13 T CB 0.574 69.440 68.868 -0.003 0.000 1.961 13 T HN 0.398 nan 8.240 nan 0.000 0.586 14 L N 0.900 122.144 121.223 0.036 0.000 2.072 14 L HA 0.082 4.423 4.340 0.001 0.000 0.205 14 L C 2.417 179.326 176.870 0.065 0.000 1.079 14 L CA 1.705 56.576 54.840 0.052 0.000 0.752 14 L CB -0.501 41.582 42.059 0.040 0.000 0.906 14 L HN 0.979 nan 8.230 nan 0.000 0.436 15 T N -5.299 109.281 114.554 0.044 0.000 3.209 15 T HA 0.173 4.524 4.350 0.001 0.000 0.295 15 T C 0.289 174.993 174.700 0.007 0.000 0.977 15 T CA 0.050 62.175 62.100 0.042 0.000 0.922 15 T CB -0.018 68.875 68.868 0.042 0.000 1.152 15 T HN 0.259 nan 8.240 nan 0.000 0.527 16 T N -1.018 113.530 114.554 -0.011 0.000 2.887 16 T HA 0.881 5.232 4.350 0.001 0.000 0.292 16 T C -1.163 173.479 174.700 -0.097 0.000 1.087 16 T CA -0.514 61.553 62.100 -0.056 0.000 1.009 16 T CB 1.967 70.804 68.868 -0.052 0.000 1.203 16 T HN 0.944 nan 8.240 nan 0.000 0.518 17 A N 0.499 123.221 122.820 -0.165 0.000 2.590 17 A HA 0.628 4.949 4.320 0.001 0.000 0.296 17 A C -1.508 175.924 177.584 -0.253 0.000 1.050 17 A CA -0.760 51.117 52.037 -0.268 0.000 0.697 17 A CB 1.255 19.945 19.000 -0.517 0.000 1.277 17 A HN 1.073 nan 8.150 nan 0.000 0.411 18 V N 1.700 121.472 119.914 -0.237 0.000 2.370 18 V HA 0.528 4.648 4.120 0.001 0.000 0.283 18 V C -0.278 175.714 176.094 -0.171 0.000 1.023 18 V CA -0.476 61.719 62.300 -0.175 0.000 0.857 18 V CB 1.433 33.178 31.823 -0.131 0.000 0.985 18 V HN 0.738 nan 8.190 nan 0.000 0.443 19 V N 4.714 124.568 119.914 -0.100 0.000 2.398 19 V HA 0.679 4.799 4.120 0.001 0.000 0.286 19 V C 0.281 176.443 176.094 0.113 0.000 1.026 19 V CA -0.361 61.946 62.300 0.011 0.000 0.868 19 V CB 1.774 33.640 31.823 0.073 0.000 0.982 19 V HN 1.012 nan 8.190 nan 0.000 0.443 20 T N 1.025 115.640 114.554 0.101 0.000 2.907 20 T HA 0.879 5.229 4.350 0.001 0.000 0.292 20 T C -1.002 173.793 174.700 0.158 0.000 1.043 20 T CA -0.724 61.354 62.100 -0.037 0.000 1.003 20 T CB 2.252 71.033 68.868 -0.144 0.000 1.084 20 T HN 0.984 nan 8.240 nan 0.000 0.483 21 W N -0.405 120.826 121.300 -0.114 0.000 2.959 21 W HA 0.694 5.354 4.660 0.001 0.000 0.358 21 W C -1.806 174.568 176.519 -0.242 0.000 1.228 21 W CA -1.038 56.211 57.345 -0.160 0.000 1.183 21 W CB 0.884 30.266 29.460 -0.129 0.000 1.467 21 W HN 0.566 nan 8.180 nan 0.000 0.578 22 Q N 1.410 121.080 119.800 -0.217 0.000 2.282 22 Q HA 0.493 4.834 4.340 0.001 0.000 0.260 22 Q C -2.370 173.435 176.000 -0.325 0.000 0.964 22 Q CA -1.879 53.622 55.803 -0.504 0.000 0.880 22 Q CB 2.020 30.090 28.738 -1.113 0.000 1.286 22 Q HN 0.144 nan 8.270 nan 0.000 0.445 23 P HA 0.261 nan 4.420 nan 0.000 0.276 23 P C -2.423 174.929 177.300 0.086 0.000 1.252 23 P CA -1.333 61.795 63.100 0.047 0.000 0.802 23 P CB -0.025 31.707 31.700 0.053 0.000 1.035 24 P HA 0.158 nan 4.420 nan 0.000 0.269 24 P C 0.758 178.163 177.300 0.176 0.000 1.215 24 P CA 0.205 63.427 63.100 0.204 0.000 0.780 24 P CB 0.305 32.085 31.700 0.134 0.000 0.898 25 I N 0.536 121.213 120.570 0.180 0.000 2.439 25 I HA -0.095 4.076 4.170 0.001 0.000 0.251 25 I C 0.877 177.038 176.117 0.075 0.000 1.139 25 I CA 0.885 62.257 61.300 0.120 0.000 1.438 25 I CB -0.068 37.985 38.000 0.088 0.000 1.085 25 I HN 0.206 nan 8.210 nan 0.000 0.427 26 L N 1.124 122.388 121.223 0.067 0.000 2.357 26 L HA 0.327 4.668 4.340 0.001 0.000 0.273 26 L C -2.214 174.680 176.870 0.040 0.000 1.080 26 L CA -1.998 52.868 54.840 0.043 0.000 0.803 26 L CB 0.162 42.241 42.059 0.033 0.000 1.174 26 L HN -0.229 nan 8.230 nan 0.000 0.443 27 P HA 0.151 nan 4.420 nan 0.000 0.267 27 P C -0.896 176.413 177.300 0.014 0.000 1.205 27 P CA 0.198 63.311 63.100 0.021 0.000 0.765 27 P CB 0.387 32.095 31.700 0.013 0.000 0.828 28 I N -1.195 119.385 120.570 0.016 0.000 2.934 28 I HA 0.430 4.601 4.170 0.001 0.000 0.306 28 I C 0.582 176.700 176.117 0.002 0.000 1.110 28 I CA -0.949 60.353 61.300 0.003 0.000 1.019 28 I CB 2.701 40.709 38.000 0.013 0.000 1.227 28 I HN 0.181 nan 8.210 nan 0.000 0.434 29 E N 2.542 122.733 120.200 -0.015 0.000 2.060 29 E HA 0.242 4.593 4.350 0.001 0.000 0.189 29 E C 0.770 177.375 176.600 0.009 0.000 0.974 29 E CA 0.718 57.113 56.400 -0.008 0.000 0.808 29 E CB 0.271 29.957 29.700 -0.025 0.000 0.768 29 E HN 0.875 nan 8.360 nan 0.000 0.453 30 G N 0.056 108.861 108.800 0.009 0.000 2.687 30 G HA2 0.640 4.601 3.960 0.001 0.000 0.291 30 G HA3 0.640 4.601 3.960 0.001 0.000 0.291 30 G C -1.522 173.401 174.900 0.038 0.000 1.420 30 G CA -0.724 44.395 45.100 0.032 0.000 0.796 30 G HN -0.014 nan 8.290 nan 0.000 0.485 31 I N 0.246 120.844 120.570 0.047 0.000 2.569 31 I HA 0.351 4.522 4.170 0.001 0.000 0.290 31 I C -0.879 175.238 176.117 -0.001 0.000 1.088 31 I CA -0.603 60.709 61.300 0.020 0.000 1.047 31 I CB 2.396 40.407 38.000 0.020 0.000 1.237 31 I HN 0.139 nan 8.210 nan 0.000 0.421 32 L N 6.833 128.050 121.223 -0.010 0.000 2.265 32 L HA 0.540 4.880 4.340 0.001 0.000 0.289 32 L C -0.710 176.113 176.870 -0.077 0.000 1.033 32 L CA -0.838 53.996 54.840 -0.010 0.000 0.814 32 L CB 1.487 43.568 42.059 0.038 0.000 1.203 32 L HN 0.239 nan 8.230 nan 0.000 0.423 33 V N 2.232 122.103 119.914 -0.070 0.000 2.384 33 V HA 0.494 4.615 4.120 0.001 0.000 0.287 33 V C 0.132 176.281 176.094 0.090 0.000 1.020 33 V CA -0.366 61.882 62.300 -0.086 0.000 0.850 33 V CB 1.684 33.392 31.823 -0.191 0.000 0.987 33 V HN 0.740 nan 8.190 nan 0.000 0.436 34 T N 5.899 120.517 114.554 0.106 0.000 2.863 34 T HA 0.843 5.194 4.350 0.001 0.000 0.285 34 T C -0.720 174.146 174.700 0.277 0.000 1.009 34 T CA -0.303 61.877 62.100 0.134 0.000 0.989 34 T CB 1.348 70.224 68.868 0.014 0.000 1.004 34 T HN 0.609 nan 8.240 nan 0.000 0.455 35 F N -0.899 119.074 119.950 0.039 0.000 2.654 35 F HA 0.913 5.440 4.527 0.001 0.000 0.308 35 F C -0.083 175.800 175.800 0.137 0.000 1.108 35 F CA -0.868 57.190 58.000 0.096 0.000 0.957 35 F CB 1.403 40.467 39.000 0.106 0.000 1.309 35 F HN 0.978 nan 8.300 nan 0.000 0.446 36 G N 1.005 109.997 108.800 0.320 0.000 2.320 36 G HA2 0.299 4.260 3.960 0.001 0.000 0.297 36 G HA3 0.299 4.260 3.960 0.001 0.000 0.297 36 G C -1.982 172.960 174.900 0.070 0.000 1.344 36 G CA -1.524 43.723 45.100 0.245 0.000 0.851 36 G HN 0.824 nan 8.290 nan 0.000 0.567 37 R N 0.294 120.656 120.500 -0.230 0.000 2.570 37 R HA 0.155 4.496 4.340 0.001 0.000 0.277 37 R C 1.705 177.872 176.300 -0.221 0.000 1.039 37 R CA 0.330 56.170 56.100 -0.432 0.000 1.065 37 R CB 0.964 31.046 30.300 -0.364 0.000 0.964 37 R HN 0.680 nan 8.270 nan 0.000 0.428 38 K N 2.498 122.768 120.400 -0.216 0.000 2.152 38 K HA -0.153 4.167 4.320 0.001 0.000 0.206 38 K C 0.281 176.821 176.600 -0.100 0.000 1.048 38 K CA 1.446 57.657 56.287 -0.126 0.000 0.933 38 K CB 0.229 32.659 32.500 -0.116 0.000 0.721 38 K HN 0.466 nan 8.250 nan 0.000 0.447 39 N N 1.357 119.988 118.700 -0.114 0.000 2.538 39 N HA 0.021 4.762 4.740 0.001 0.000 0.291 39 N C -1.273 174.188 175.510 -0.083 0.000 1.323 39 N CA 0.101 53.099 53.050 -0.085 0.000 0.934 39 N CB 0.972 39.412 38.487 -0.079 0.000 1.255 39 N HN 0.181 nan 8.380 nan 0.000 0.509 40 D N -0.064 120.284 120.400 -0.086 0.000 2.445 40 D HA 0.224 4.865 4.640 0.001 0.000 0.236 40 D C -2.287 173.970 176.300 -0.071 0.000 1.315 40 D CA -1.272 52.682 54.000 -0.077 0.000 0.924 40 D CB 1.480 42.227 40.800 -0.089 0.000 1.447 40 D HN -0.092 nan 8.370 nan 0.000 0.532 41 P HA -0.026 nan 4.420 nan 0.000 0.234 41 P C 0.948 178.212 177.300 -0.059 0.000 1.167 41 P CA 0.686 63.752 63.100 -0.057 0.000 0.763 41 P CB 0.289 31.960 31.700 -0.048 0.000 0.835 42 S N -2.213 113.453 115.700 -0.057 0.000 2.556 42 S HA 0.041 4.512 4.470 0.001 0.000 0.216 42 S C 1.334 175.898 174.600 -0.061 0.000 0.970 42 S CA 0.160 58.328 58.200 -0.054 0.000 0.912 42 S CB -0.489 62.685 63.200 -0.044 0.000 0.790 42 S HN 0.025 nan 8.310 nan 0.000 0.504 43 D N 1.348 121.705 120.400 -0.070 0.000 2.392 43 D HA 0.064 4.705 4.640 0.001 0.000 0.206 43 D C 0.285 176.518 176.300 -0.112 0.000 1.046 43 D CA -0.046 53.909 54.000 -0.075 0.000 0.865 43 D CB -0.041 40.717 40.800 -0.070 0.000 0.969 43 D HN 0.474 nan 8.370 nan 0.000 0.509 44 E N 0.350 120.477 120.200 -0.123 0.000 2.481 44 E HA 0.110 4.461 4.350 0.001 0.000 0.263 44 E C -0.477 175.965 176.600 -0.264 0.000 0.992 44 E CA 0.671 56.962 56.400 -0.181 0.000 0.938 44 E CB 0.730 30.355 29.700 -0.125 0.000 0.933 44 E HN 0.109 nan 8.360 nan 0.000 0.453 45 T N 2.385 116.646 114.554 -0.487 0.000 2.881 45 T HA 0.376 4.727 4.350 0.001 0.000 0.290 45 T C -0.511 173.930 174.700 -0.432 0.000 1.000 45 T CA -0.700 61.082 62.100 -0.531 0.000 0.978 45 T CB 1.767 70.128 68.868 -0.845 0.000 0.997 45 T HN 0.283 nan 8.240 nan 0.000 0.443 46 T N 2.175 116.639 114.554 -0.150 0.000 2.893 46 T HA 0.714 5.065 4.350 0.001 0.000 0.291 46 T C -0.699 174.041 174.700 0.066 0.000 1.028 46 T CA -0.584 61.511 62.100 -0.009 0.000 0.995 46 T CB 1.594 70.447 68.868 -0.026 0.000 1.051 46 T HN 0.391 nan 8.240 nan 0.000 0.470 47 V N 1.833 121.814 119.914 0.112 0.000 2.789 47 V HA 0.516 4.636 4.120 0.001 0.000 0.311 47 V C -0.868 175.265 176.094 0.065 0.000 1.073 47 V CA -0.955 61.406 62.300 0.100 0.000 0.921 47 V CB 2.223 34.129 31.823 0.138 0.000 1.009 47 V HN 0.928 nan 8.190 nan 0.000 0.426 48 D N 3.135 123.570 120.400 0.060 0.000 2.349 48 D HA 0.623 5.264 4.640 0.001 0.000 0.232 48 D C -0.585 175.752 176.300 0.061 0.000 1.071 48 D CA -0.115 53.918 54.000 0.055 0.000 0.832 48 D CB 0.807 41.640 40.800 0.055 0.000 1.086 48 D HN 0.429 nan 8.370 nan 0.000 0.504 49 L N 1.776 123.040 121.223 0.068 0.000 2.298 49 L HA 0.608 4.949 4.340 0.001 0.000 0.268 49 L C 0.866 177.789 176.870 0.089 0.000 1.010 49 L CA -1.121 53.776 54.840 0.094 0.000 0.812 49 L CB 1.596 43.748 42.059 0.153 0.000 1.331 49 L HN 0.396 nan 8.230 nan 0.000 0.450 50 T N -3.542 111.068 114.554 0.093 0.000 2.918 50 T HA 0.150 4.501 4.350 0.001 0.000 0.283 50 T C 0.985 175.746 174.700 0.103 0.000 1.001 50 T CA -0.162 61.983 62.100 0.076 0.000 1.041 50 T CB 1.455 70.355 68.868 0.052 0.000 1.028 50 T HN 0.691 nan 8.240 nan 0.000 0.511 51 S N 0.264 116.014 115.700 0.082 0.000 2.507 51 S HA -0.104 4.366 4.470 0.001 0.000 0.235 51 S C 1.852 176.497 174.600 0.075 0.000 0.988 51 S CA 0.696 58.954 58.200 0.097 0.000 0.944 51 S CB -0.944 62.296 63.200 0.068 0.000 0.762 51 S HN 0.926 nan 8.310 nan 0.000 0.526 52 S N 0.530 116.259 115.700 0.047 0.000 2.528 52 S HA 0.334 4.805 4.470 0.001 0.000 0.219 52 S C 0.477 175.062 174.600 -0.025 0.000 0.985 52 S CA -0.539 57.664 58.200 0.005 0.000 0.914 52 S CB -0.591 62.608 63.200 -0.000 0.000 0.776 52 S HN 0.538 nan 8.310 nan 0.000 0.526 53 I N 2.901 123.482 120.570 0.018 0.000 2.365 53 I HA 0.229 4.400 4.170 0.001 0.000 0.291 53 I C 1.105 177.099 176.117 -0.203 0.000 1.004 53 I CA -0.242 61.039 61.300 -0.033 0.000 1.311 53 I CB 1.694 39.742 38.000 0.079 0.000 1.401 53 I HN 0.279 nan 8.210 nan 0.000 0.491 54 T N -0.007 114.227 114.554 -0.533 0.000 3.091 54 T HA 0.291 4.642 4.350 0.001 0.000 0.277 54 T C 0.101 173.872 174.700 -1.548 0.000 0.996 54 T CA -0.219 61.172 62.100 -1.182 0.000 0.897 54 T CB -0.045 68.386 68.868 -0.728 0.000 1.109 54 T HN 0.637 nan 8.240 nan 0.000 0.534 55 S N 0.459 115.548 115.700 -1.019 0.000 2.565 55 S HA 0.734 5.204 4.470 0.001 0.000 0.274 55 S C -1.998 172.526 174.600 -0.127 0.000 1.144 55 S CA -1.011 56.848 58.200 -0.568 0.000 0.849 55 S CB 1.534 64.518 63.200 -0.359 0.000 1.103 55 S HN 0.106 nan 8.310 nan 0.000 0.455 56 L N 1.021 122.271 121.223 0.045 0.000 2.350 56 L HA 0.829 5.170 4.340 0.001 0.000 0.260 56 L C -0.205 176.630 176.870 -0.058 0.000 1.015 56 L CA -0.189 54.667 54.840 0.026 0.000 0.821 56 L CB 2.107 44.205 42.059 0.065 0.000 1.370 56 L HN 1.011 nan 8.230 nan 0.000 0.416 57 T N 2.645 117.146 114.554 -0.087 0.000 2.812 57 T HA 0.720 5.071 4.350 0.001 0.000 0.282 57 T C -0.423 174.193 174.700 -0.141 0.000 0.990 57 T CA -0.378 61.655 62.100 -0.113 0.000 0.960 57 T CB 0.989 69.805 68.868 -0.086 0.000 0.948 57 T HN 0.245 nan 8.240 nan 0.000 0.438 58 L N 3.433 124.546 121.223 -0.183 0.000 2.325 58 L HA 0.742 5.083 4.340 0.001 0.000 0.278 58 L C 0.784 177.582 176.870 -0.120 0.000 1.023 58 L CA -0.772 53.945 54.840 -0.204 0.000 0.811 58 L CB 1.839 43.706 42.059 -0.320 0.000 1.249 58 L HN 0.756 nan 8.230 nan 0.000 0.431 59 T N -2.353 112.161 114.554 -0.068 0.000 2.864 59 T HA 0.407 4.758 4.350 0.001 0.000 0.289 59 T C 0.231 174.939 174.700 0.012 0.000 1.082 59 T CA -0.744 61.340 62.100 -0.026 0.000 1.009 59 T CB 1.644 70.504 68.868 -0.013 0.000 1.234 59 T HN 0.605 nan 8.240 nan 0.000 0.526 60 N N -0.204 118.512 118.700 0.027 0.000 2.741 60 N HA -0.124 4.617 4.740 0.001 0.000 0.251 60 N C -0.256 175.304 175.510 0.082 0.000 1.112 60 N CA 0.482 53.566 53.050 0.056 0.000 0.750 60 N CB -1.565 36.961 38.487 0.067 0.000 1.119 60 N HN 0.677 nan 8.380 nan 0.000 0.561 61 L N 0.706 121.961 121.223 0.053 0.000 2.466 61 L HA 0.227 4.567 4.340 0.001 0.000 0.257 61 L C 1.212 178.190 176.870 0.180 0.000 1.189 61 L CA -0.135 54.752 54.840 0.078 0.000 0.813 61 L CB 0.497 42.473 42.059 -0.139 0.000 1.118 61 L HN 0.099 nan 8.230 nan 0.000 0.471 62 E N 1.387 121.782 120.200 0.325 0.000 2.301 62 E HA 0.262 4.613 4.350 0.001 0.000 0.275 62 E C -2.344 174.376 176.600 0.200 0.000 1.030 62 E CA -1.893 54.635 56.400 0.213 0.000 0.852 62 E CB 1.313 31.114 29.700 0.168 0.000 1.060 62 E HN 0.245 nan 8.360 nan 0.000 0.401 63 P HA -0.090 nan 4.420 nan 0.000 0.269 63 P C -0.804 176.555 177.300 0.099 0.000 1.215 63 P CA 0.062 63.226 63.100 0.106 0.000 0.780 63 P CB 0.352 32.093 31.700 0.070 0.000 0.898 64 N N 1.060 119.818 118.700 0.097 0.000 2.676 64 N HA -0.189 4.551 4.740 0.001 0.000 0.290 64 N C -1.214 174.328 175.510 0.053 0.000 1.109 64 N CA 1.165 54.260 53.050 0.075 0.000 0.779 64 N CB -0.682 37.833 38.487 0.047 0.000 0.947 64 N HN 0.348 nan 8.380 nan 0.000 0.566 65 T N 1.477 116.074 114.554 0.071 0.000 2.923 65 T HA 0.309 4.660 4.350 0.001 0.000 0.311 65 T C -0.635 174.014 174.700 -0.086 0.000 1.183 65 T CA -0.499 61.577 62.100 -0.041 0.000 1.020 65 T CB 1.627 70.445 68.868 -0.084 0.000 1.165 65 T HN 0.154 nan 8.240 nan 0.000 0.482 66 T N 2.859 117.275 114.554 -0.230 0.000 2.749 66 T HA 0.569 4.920 4.350 0.001 0.000 0.287 66 T C -1.049 173.389 174.700 -0.436 0.000 0.970 66 T CA -0.315 61.635 62.100 -0.250 0.000 0.980 66 T CB 0.039 68.809 68.868 -0.162 0.000 0.924 66 T HN 0.357 nan 8.240 nan 0.000 0.456 67 Y N 1.336 121.307 120.300 -0.548 0.000 2.528 67 Y HA 0.559 5.110 4.550 0.001 0.000 0.335 67 Y C 0.561 176.225 175.900 -0.392 0.000 1.093 67 Y CA -1.271 56.540 58.100 -0.482 0.000 1.134 67 Y CB 1.507 39.609 38.460 -0.597 0.000 1.253 67 Y HN 0.566 nan 8.280 nan 0.000 0.478 68 E N 2.046 122.258 120.200 0.020 0.000 2.222 68 E HA 0.594 4.945 4.350 0.001 0.000 0.267 68 E C -1.695 175.006 176.600 0.168 0.000 0.884 68 E CA -0.504 55.935 56.400 0.065 0.000 0.764 68 E CB 1.246 30.960 29.700 0.024 0.000 1.169 68 E HN 0.595 nan 8.360 nan 0.000 0.413 69 I N 3.993 124.679 120.570 0.193 0.000 2.404 69 I HA 0.457 4.627 4.170 0.001 0.000 0.293 69 I C -0.206 175.969 176.117 0.095 0.000 0.992 69 I CA -0.726 60.688 61.300 0.190 0.000 1.149 69 I CB 1.616 39.741 38.000 0.210 0.000 1.315 69 I HN 0.389 nan 8.210 nan 0.000 0.446 70 R N 6.637 127.172 120.500 0.058 0.000 2.599 70 R HA 0.726 5.067 4.340 0.001 0.000 0.295 70 R C -1.208 175.059 176.300 -0.055 0.000 0.963 70 R CA -0.742 55.362 56.100 0.007 0.000 0.883 70 R CB 2.549 32.854 30.300 0.008 0.000 1.171 70 R HN 0.520 nan 8.270 nan 0.000 0.450 71 I N 2.898 123.409 120.570 -0.098 0.000 2.447 71 I HA 0.394 4.565 4.170 0.001 0.000 0.287 71 I C -0.776 175.279 176.117 -0.103 0.000 1.023 71 I CA -1.036 60.146 61.300 -0.197 0.000 1.083 71 I CB 2.174 39.937 38.000 -0.395 0.000 1.245 71 I HN 0.217 nan 8.210 nan 0.000 0.434 72 V N 4.959 124.832 119.914 -0.068 0.000 2.656 72 V HA 0.689 4.810 4.120 0.001 0.000 0.307 72 V C 0.160 176.274 176.094 0.033 0.000 1.051 72 V CA -0.601 61.707 62.300 0.013 0.000 0.893 72 V CB 1.901 33.761 31.823 0.062 0.000 0.999 72 V HN 0.818 nan 8.190 nan 0.000 0.426 73 A N 4.999 127.849 122.820 0.051 0.000 2.293 73 A HA 0.955 5.276 4.320 0.001 0.000 0.302 73 A C -0.059 177.542 177.584 0.029 0.000 1.119 73 A CA -0.582 51.478 52.037 0.039 0.000 0.823 73 A CB 0.848 19.872 19.000 0.039 0.000 1.097 73 A HN 1.006 nan 8.150 nan 0.000 0.491 74 R N 1.040 121.513 120.500 -0.044 0.000 2.740 74 R HA 0.683 5.023 4.340 0.001 0.000 0.273 74 R C -1.661 174.513 176.300 -0.210 0.000 0.998 74 R CA -0.852 55.100 56.100 -0.247 0.000 0.900 74 R CB 1.575 31.688 30.300 -0.311 0.000 1.223 74 R HN 0.552 nan 8.270 nan 0.000 0.466 75 N N 0.992 119.515 118.700 -0.294 0.000 2.699 75 N HA 0.252 4.993 4.740 0.001 0.000 0.271 75 N C -0.192 175.199 175.510 -0.198 0.000 1.216 75 N CA 0.983 53.929 53.050 -0.174 0.000 0.844 75 N CB 1.804 40.229 38.487 -0.105 0.000 1.462 75 N HN 1.062 nan 8.380 nan 0.000 0.555 76 G N 3.199 111.903 108.800 -0.160 0.000 2.550 76 G HA2 -0.347 3.614 3.960 0.001 0.000 0.277 76 G HA3 -0.347 3.614 3.960 0.001 0.000 0.277 76 G C 0.038 174.824 174.900 -0.190 0.000 1.190 76 G CA 0.632 45.660 45.100 -0.121 0.000 0.971 76 G HN 0.609 nan 8.290 nan 0.000 0.559 77 Q N 0.625 120.357 119.800 -0.114 0.000 2.212 77 Q HA 0.436 4.777 4.340 0.001 0.000 0.213 77 Q C 0.497 176.447 176.000 -0.085 0.000 0.874 77 Q CA 0.468 56.244 55.803 -0.044 0.000 0.965 77 Q CB 0.504 29.279 28.738 0.063 0.000 1.074 77 Q HN 0.482 nan 8.270 nan 0.000 0.473 78 Q N 0.856 120.488 119.800 -0.279 0.000 2.325 78 Q HA 0.356 4.697 4.340 0.001 0.000 0.262 78 Q C -1.124 174.642 176.000 -0.389 0.000 0.968 78 Q CA -0.337 55.358 55.803 -0.181 0.000 0.877 78 Q CB 1.091 29.767 28.738 -0.103 0.000 1.253 78 Q HN 0.312 nan 8.270 nan 0.000 0.448 79 Y N -0.161 120.143 120.300 0.007 0.000 2.429 79 Y HA 0.298 4.848 4.550 0.001 0.000 0.342 79 Y C 0.813 176.718 175.900 0.009 0.000 1.004 79 Y CA -0.767 57.337 58.100 0.006 0.000 1.075 79 Y CB 1.725 40.186 38.460 0.001 0.000 1.214 79 Y HN 0.511 nan 8.280 nan 0.000 0.455 80 S N 3.435 119.215 115.700 0.133 0.000 2.632 80 S HA 0.534 5.005 4.470 0.001 0.000 0.267 80 S C -2.632 172.022 174.600 0.091 0.000 1.276 80 S CA -1.366 56.888 58.200 0.090 0.000 0.998 80 S CB 0.892 64.134 63.200 0.069 0.000 0.953 80 S HN 0.432 nan 8.310 nan 0.000 0.547 81 P HA 0.275 nan 4.420 nan 0.000 0.271 81 P C -2.609 174.720 177.300 0.049 0.000 1.218 81 P CA -1.280 61.851 63.100 0.052 0.000 0.780 81 P CB -0.469 31.257 31.700 0.043 0.000 0.901 82 P HA 0.123 nan 4.420 nan 0.000 0.277 82 P C -0.711 176.609 177.300 0.034 0.000 1.240 82 P CA -0.158 62.958 63.100 0.026 0.000 0.798 82 P CB 0.781 32.489 31.700 0.013 0.000 0.979 83 V N 2.335 122.267 119.914 0.030 0.000 2.384 83 V HA 0.401 4.522 4.120 0.001 0.000 0.287 83 V C 0.717 176.831 176.094 0.035 0.000 1.020 83 V CA -0.088 62.242 62.300 0.049 0.000 0.850 83 V CB 1.101 32.967 31.823 0.070 0.000 0.987 83 V HN 0.841 nan 8.190 nan 0.000 0.436 84 S N 3.333 119.063 115.700 0.049 0.000 2.709 84 S HA 0.914 5.385 4.470 0.001 0.000 0.302 84 S C -0.531 174.116 174.600 0.078 0.000 1.127 84 S CA -0.605 57.628 58.200 0.055 0.000 0.905 84 S CB 2.521 65.749 63.200 0.046 0.000 1.151 84 S HN 0.745 nan 8.310 nan 0.000 0.510 85 T N 0.165 114.780 114.554 0.101 0.000 2.749 85 T HA 0.725 5.076 4.350 0.001 0.000 0.310 85 T C -1.584 173.212 174.700 0.160 0.000 1.496 85 T CA -0.222 61.955 62.100 0.129 0.000 1.006 85 T CB 1.349 70.306 68.868 0.149 0.000 1.457 85 T HN 1.265 nan 8.240 nan 0.000 0.497 86 T N 0.840 115.496 114.554 0.170 0.000 2.906 86 T HA 0.906 5.256 4.350 0.001 0.000 0.295 86 T C -1.131 173.724 174.700 0.258 0.000 1.075 86 T CA -0.826 61.356 62.100 0.136 0.000 1.005 86 T CB 1.644 70.538 68.868 0.044 0.000 1.136 86 T HN 0.984 nan 8.240 nan 0.000 0.498 87 F N -2.116 117.894 119.950 0.099 0.000 2.770 87 F HA 0.750 5.278 4.527 0.001 0.000 0.313 87 F C -1.608 174.269 175.800 0.128 0.000 1.154 87 F CA -0.991 57.064 58.000 0.092 0.000 0.923 87 F CB 1.018 40.064 39.000 0.076 0.000 1.301 87 F HN 0.680 nan 8.300 nan 0.000 0.449 88 T N 1.013 115.722 114.554 0.257 0.000 2.886 88 T HA 0.582 4.933 4.350 0.001 0.000 0.292 88 T C -0.442 174.435 174.700 0.294 0.000 1.012 88 T CA -0.511 61.687 62.100 0.164 0.000 0.982 88 T CB 1.676 70.591 68.868 0.078 0.000 1.018 88 T HN 0.938 nan 8.240 nan 0.000 0.451 89 T N 0.475 115.200 114.554 0.285 0.000 2.868 89 T HA 0.537 4.888 4.350 0.001 0.000 0.292 89 T C 1.066 175.854 174.700 0.147 0.000 1.028 89 T CA -0.699 61.548 62.100 0.244 0.000 1.059 89 T CB 0.542 69.559 68.868 0.248 0.000 0.991 89 T HN 0.731 nan 8.240 nan 0.000 0.531 90 G N 1.115 109.982 108.800 0.111 0.000 2.630 90 G HA2 0.407 4.368 3.960 0.001 0.000 0.236 90 G HA3 0.407 4.368 3.960 0.001 0.000 0.236 90 G C 0.315 175.255 174.900 0.066 0.000 1.248 90 G CA -0.210 44.936 45.100 0.076 0.000 0.844 90 G HN 1.153 nan 8.290 nan 0.000 0.588 91 S N 0.000 115.730 115.700 0.050 0.000 2.498 91 S HA 0.000 4.471 4.470 0.001 0.000 0.327 91 S CA 0.000 58.224 58.200 0.041 0.000 1.107 91 S CB 0.000 63.220 63.200 0.033 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517