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 2c5j_1_A DATA FIRST_RESID 6 DATA SEQUENCE DPFQQVVKDT KEQLNRINNY ITRHNTAXXX XXEEEIQDIL KDVEETIVDL DATA SEQUENCE DRSIIVMKRD ENEDVSGREA QVKNIKQQLD ALKLRFD 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.347 176.300 0.079 0.000 2.045 6 D CA 0.000 54.040 54.000 0.066 0.000 0.868 6 D CB 0.000 40.851 40.800 0.085 0.000 0.688 7 P HA -0.126 nan 4.420 nan 0.000 0.215 7 P C 1.334 178.684 177.300 0.084 0.000 1.163 7 P CA 0.770 63.910 63.100 0.068 0.000 0.894 7 P CB 0.005 31.748 31.700 0.072 0.000 0.791 8 F N 0.519 120.468 119.950 -0.001 0.000 2.065 8 F HA -0.263 4.264 4.527 0.000 0.000 0.298 8 F C 2.242 178.041 175.800 -0.001 0.000 1.112 8 F CA 1.693 59.692 58.000 -0.001 0.000 1.212 8 F CB -0.667 38.333 39.000 -0.001 0.000 0.975 8 F HN -0.154 nan 8.300 nan 0.000 0.476 9 Q N 0.133 120.012 119.800 0.131 0.000 2.124 9 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 9 Q C 2.180 178.143 176.000 -0.061 0.000 0.977 9 Q CA 1.775 57.594 55.803 0.027 0.000 0.850 9 Q CB -0.785 28.012 28.738 0.099 0.000 0.901 9 Q HN 0.516 nan 8.270 nan 0.000 0.429 10 Q N 0.295 120.073 119.800 -0.038 0.000 2.084 10 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 10 Q C 2.065 178.010 176.000 -0.091 0.000 0.978 10 Q CA 1.278 57.053 55.803 -0.048 0.000 0.844 10 Q CB -0.159 28.566 28.738 -0.021 0.000 0.898 10 Q HN 0.196 nan 8.270 nan 0.000 0.426 11 V N -0.632 119.201 119.914 -0.135 0.000 2.295 11 V HA -0.237 3.883 4.120 0.000 0.000 0.246 11 V C 2.266 178.235 176.094 -0.209 0.000 1.049 11 V CA 1.588 63.790 62.300 -0.164 0.000 1.024 11 V CB -0.676 31.042 31.823 -0.175 0.000 0.648 11 V HN 0.231 nan 8.190 nan 0.000 0.447 12 V N 0.069 119.789 119.914 -0.323 0.000 2.287 12 V HA -0.347 3.773 4.120 0.000 0.000 0.248 12 V C 2.422 178.429 176.094 -0.145 0.000 1.053 12 V CA 2.579 64.710 62.300 -0.282 0.000 1.027 12 V CB -0.712 30.898 31.823 -0.356 0.000 0.646 12 V HN 0.582 nan 8.190 nan 0.000 0.447 13 K N 0.160 120.493 120.400 -0.112 0.000 1.978 13 K HA -0.257 4.064 4.320 0.000 0.000 0.214 13 K C 1.904 178.471 176.600 -0.056 0.000 1.049 13 K CA 2.284 58.533 56.287 -0.064 0.000 0.939 13 K CB -0.387 32.086 32.500 -0.044 0.000 0.721 13 K HN 0.464 nan 8.250 nan 0.000 0.441 14 D N -0.115 120.250 120.400 -0.059 0.000 2.149 14 D HA -0.140 4.500 4.640 0.000 0.000 0.198 14 D C 1.868 178.138 176.300 -0.050 0.000 0.990 14 D CA 1.597 55.568 54.000 -0.048 0.000 0.839 14 D CB -0.534 40.239 40.800 -0.046 0.000 0.948 14 D HN 0.360 nan 8.370 nan 0.000 0.460 15 T N 0.722 115.237 114.554 -0.065 0.000 2.701 15 T HA -0.128 4.222 4.350 0.000 0.000 0.263 15 T C 1.848 176.520 174.700 -0.046 0.000 1.040 15 T CA 1.165 63.230 62.100 -0.059 0.000 1.147 15 T CB -0.067 68.754 68.868 -0.077 0.000 0.865 15 T HN 0.123 nan 8.240 nan 0.000 0.426 16 K N 1.037 121.408 120.400 -0.048 0.000 2.030 16 K HA -0.273 4.047 4.320 0.000 0.000 0.222 16 K C 2.313 178.900 176.600 -0.022 0.000 1.056 16 K CA 2.110 58.377 56.287 -0.032 0.000 0.957 16 K CB -0.180 32.300 32.500 -0.033 0.000 0.727 16 K HN 0.369 nan 8.250 nan 0.000 0.452 17 E N -0.060 120.126 120.200 -0.023 0.000 2.086 17 E HA -0.307 4.044 4.350 0.000 0.000 0.200 17 E C 2.223 178.815 176.600 -0.013 0.000 1.012 17 E CA 1.869 58.260 56.400 -0.015 0.000 0.812 17 E CB -0.036 29.653 29.700 -0.017 0.000 0.743 17 E HN 0.383 nan 8.360 nan 0.000 0.453 18 Q N 0.297 120.084 119.800 -0.021 0.000 2.084 18 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 18 Q C 2.218 178.209 176.000 -0.016 0.000 0.978 18 Q CA 1.030 56.819 55.803 -0.022 0.000 0.844 18 Q CB 0.009 28.729 28.738 -0.031 0.000 0.898 18 Q HN 0.304 nan 8.270 nan 0.000 0.426 19 L N 0.333 121.547 121.223 -0.015 0.000 2.046 19 L HA -0.191 4.150 4.340 0.000 0.000 0.208 19 L C 1.963 178.837 176.870 0.007 0.000 1.077 19 L CA 1.446 56.282 54.840 -0.007 0.000 0.747 19 L CB -0.474 41.580 42.059 -0.009 0.000 0.896 19 L HN 0.337 nan 8.230 nan 0.000 0.432 20 N N -0.423 118.281 118.700 0.007 0.000 2.166 20 N HA -0.160 4.580 4.740 0.000 0.000 0.186 20 N C 1.919 177.448 175.510 0.031 0.000 1.019 20 N CA 0.808 53.868 53.050 0.017 0.000 0.856 20 N CB -0.011 38.483 38.487 0.012 0.000 0.993 20 N HN 0.261 nan 8.380 nan 0.000 0.426 21 R N 0.716 121.232 120.500 0.027 0.000 2.073 21 R HA -0.036 4.305 4.340 0.000 0.000 0.234 21 R C 2.148 178.491 176.300 0.071 0.000 1.134 21 R CA 1.080 57.206 56.100 0.043 0.000 0.952 21 R CB -0.376 29.936 30.300 0.020 0.000 0.850 21 R HN 0.262 nan 8.270 nan 0.000 0.433 22 I N 0.945 121.539 120.570 0.040 0.000 2.208 22 I HA -0.296 3.874 4.170 0.000 0.000 0.245 22 I C 2.126 178.313 176.117 0.117 0.000 1.097 22 I CA 1.183 62.516 61.300 0.054 0.000 1.363 22 I CB -0.447 37.553 38.000 0.000 0.000 1.051 22 I HN 0.182 nan 8.210 nan 0.000 0.413 23 N N 1.406 120.152 118.700 0.077 0.000 2.025 23 N HA -0.202 4.539 4.740 0.000 0.000 0.194 23 N C 1.592 177.153 175.510 0.086 0.000 1.044 23 N CA 1.689 54.782 53.050 0.072 0.000 0.851 23 N CB -0.228 38.285 38.487 0.043 0.000 1.036 23 N HN 0.216 nan 8.380 nan 0.000 0.422 24 N N -0.453 118.298 118.700 0.084 0.000 2.137 24 N HA -0.221 4.519 4.740 0.000 0.000 0.190 24 N C 1.553 177.137 175.510 0.124 0.000 1.017 24 N CA 0.932 54.032 53.050 0.083 0.000 0.859 24 N CB -0.684 37.848 38.487 0.075 0.000 1.002 24 N HN 0.471 nan 8.380 nan 0.000 0.428 25 Y N 1.309 121.644 120.300 0.058 0.000 2.181 25 Y HA -0.031 4.519 4.550 0.000 0.000 0.288 25 Y C 2.179 178.167 175.900 0.146 0.000 1.146 25 Y CA 1.213 59.377 58.100 0.106 0.000 1.164 25 Y CB -0.244 38.232 38.460 0.026 0.000 0.982 25 Y HN -0.028 nan 8.280 nan 0.000 0.515 26 I N -0.813 119.865 120.570 0.180 0.000 2.315 26 I HA -0.308 3.863 4.170 0.000 0.000 0.248 26 I C 2.196 178.331 176.117 0.030 0.000 1.117 26 I CA 1.648 63.004 61.300 0.093 0.000 1.404 26 I CB -0.600 37.465 38.000 0.108 0.000 1.071 26 I HN 0.214 nan 8.210 nan 0.000 0.419 27 T N 0.609 115.179 114.554 0.027 0.000 2.674 27 T HA -0.153 4.197 4.350 0.000 0.000 0.265 27 T C 2.012 176.686 174.700 -0.044 0.000 1.039 27 T CA 1.312 63.411 62.100 -0.002 0.000 1.150 27 T CB -0.213 68.659 68.868 0.006 0.000 0.864 27 T HN 0.307 nan 8.240 nan 0.000 0.427 28 R N 0.224 120.682 120.500 -0.071 0.000 2.096 28 R HA -0.058 4.282 4.340 0.000 0.000 0.235 28 R C 2.335 178.446 176.300 -0.316 0.000 1.127 28 R CA 1.223 57.217 56.100 -0.177 0.000 0.968 28 R CB -0.338 29.848 30.300 -0.191 0.000 0.861 28 R HN 0.584 nan 8.270 nan 0.000 0.440 29 H N -0.437 118.466 119.070 -0.278 0.000 2.512 29 H HA 0.081 4.637 4.556 0.000 0.000 0.279 29 H C 1.386 176.635 175.328 -0.132 0.000 0.999 29 H CA 0.569 56.464 56.048 -0.255 0.000 1.283 29 H CB 0.134 29.646 29.762 -0.417 0.000 1.421 29 H HN 0.381 nan 8.280 nan 0.000 0.554 30 N N 0.368 119.057 118.700 -0.018 0.000 2.142 30 N HA -0.129 4.612 4.740 0.000 0.000 0.186 30 N C 2.144 177.632 175.510 -0.038 0.000 1.023 30 N CA 1.693 54.733 53.050 -0.016 0.000 0.852 30 N CB 0.122 38.606 38.487 -0.005 0.000 0.998 30 N HN 0.324 nan 8.380 nan 0.000 0.424 31 T N -0.818 113.698 114.554 -0.063 0.000 2.821 31 T HA 0.112 4.462 4.350 0.000 0.000 0.267 31 T C 1.082 175.733 174.700 -0.082 0.000 1.046 31 T CA 0.487 62.547 62.100 -0.067 0.000 1.139 31 T CB -0.225 68.600 68.868 -0.071 0.000 0.871 31 T HN 0.157 nan 8.240 nan 0.000 0.454 39 E N 0.758 120.948 120.200 -0.017 0.000 2.153 39 E HA -0.230 4.120 4.350 0.000 0.000 0.194 39 E C 1.231 177.809 176.600 -0.037 0.000 0.988 39 E CA 1.660 58.047 56.400 -0.022 0.000 0.811 39 E CB 0.125 29.815 29.700 -0.017 0.000 0.746 39 E HN 0.267 nan 8.360 nan 0.000 0.466 40 E N 0.225 120.392 120.200 -0.054 0.000 2.106 40 E HA -0.160 4.191 4.350 0.000 0.000 0.192 40 E C 1.955 178.498 176.600 -0.095 0.000 0.984 40 E CA 0.895 57.247 56.400 -0.081 0.000 0.806 40 E CB -0.003 29.630 29.700 -0.113 0.000 0.750 40 E HN 0.282 nan 8.360 nan 0.000 0.458 41 I N 1.713 122.225 120.570 -0.096 0.000 2.252 41 I HA -0.259 3.911 4.170 0.000 0.000 0.245 41 I C 2.562 178.648 176.117 -0.051 0.000 1.102 41 I CA 1.461 62.709 61.300 -0.086 0.000 1.385 41 I CB -1.623 36.344 38.000 -0.055 0.000 1.064 41 I HN 0.275 nan 8.210 nan 0.000 0.414 42 Q N 0.838 120.617 119.800 -0.035 0.000 2.096 42 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 42 Q C 1.446 177.429 176.000 -0.028 0.000 0.982 42 Q CA 1.956 57.744 55.803 -0.024 0.000 0.850 42 Q CB -0.393 28.335 28.738 -0.016 0.000 0.901 42 Q HN 0.399 nan 8.270 nan 0.000 0.422 43 D N 1.253 121.632 120.400 -0.035 0.000 2.097 43 D HA -0.089 4.551 4.640 0.000 0.000 0.197 43 D C 2.115 178.391 176.300 -0.039 0.000 0.984 43 D CA 1.281 55.260 54.000 -0.034 0.000 0.826 43 D CB -0.264 40.513 40.800 -0.037 0.000 0.973 43 D HN 0.352 nan 8.370 nan 0.000 0.460 44 I N 0.773 121.312 120.570 -0.052 0.000 2.208 44 I HA -0.263 3.907 4.170 0.000 0.000 0.245 44 I C 2.409 178.502 176.117 -0.041 0.000 1.097 44 I CA 0.825 62.093 61.300 -0.054 0.000 1.363 44 I CB -0.204 37.751 38.000 -0.076 0.000 1.051 44 I HN -0.019 nan 8.210 nan 0.000 0.413 45 L N 0.189 121.391 121.223 -0.035 0.000 2.093 45 L HA -0.200 4.140 4.340 0.000 0.000 0.208 45 L C 2.502 179.360 176.870 -0.021 0.000 1.085 45 L CA 1.381 56.206 54.840 -0.025 0.000 0.755 45 L CB -0.568 41.480 42.059 -0.018 0.000 0.904 45 L HN 0.175 nan 8.230 nan 0.000 0.435 46 K N -0.044 120.344 120.400 -0.021 0.000 2.057 46 K HA -0.172 4.148 4.320 0.000 0.000 0.207 46 K C 1.733 178.322 176.600 -0.018 0.000 1.049 46 K CA 1.503 57.780 56.287 -0.017 0.000 0.931 46 K CB -0.152 32.338 32.500 -0.016 0.000 0.714 46 K HN 0.213 nan 8.250 nan 0.000 0.440 47 D N 0.343 120.730 120.400 -0.023 0.000 2.104 47 D HA -0.143 4.497 4.640 0.000 0.000 0.194 47 D C 1.929 178.215 176.300 -0.024 0.000 0.994 47 D CA 1.046 55.032 54.000 -0.024 0.000 0.830 47 D CB -0.287 40.496 40.800 -0.029 0.000 0.959 47 D HN -0.065 nan 8.370 nan 0.000 0.452 48 V N 0.867 120.765 119.914 -0.026 0.000 2.343 48 V HA -0.225 3.895 4.120 0.000 0.000 0.247 48 V C 2.273 178.354 176.094 -0.021 0.000 1.051 48 V CA 1.634 63.918 62.300 -0.026 0.000 1.036 48 V CB -0.504 31.303 31.823 -0.027 0.000 0.654 48 V HN 0.154 nan 8.190 nan 0.000 0.451 49 E N -0.031 120.160 120.200 -0.016 0.000 2.070 49 E HA -0.299 4.051 4.350 0.000 0.000 0.197 49 E C 2.278 178.873 176.600 -0.009 0.000 1.004 49 E CA 1.790 58.183 56.400 -0.010 0.000 0.805 49 E CB -0.175 29.520 29.700 -0.008 0.000 0.744 49 E HN 0.723 nan 8.360 nan 0.000 0.451 50 E N -0.058 120.136 120.200 -0.010 0.000 2.051 50 E HA -0.196 4.154 4.350 0.000 0.000 0.192 50 E C 1.884 178.479 176.600 -0.009 0.000 0.991 50 E CA 1.767 58.162 56.400 -0.008 0.000 0.799 50 E CB 0.034 29.729 29.700 -0.009 0.000 0.748 50 E HN 0.142 nan 8.360 nan 0.000 0.449 51 T N 1.154 115.698 114.554 -0.016 0.000 2.699 51 T HA -0.181 4.169 4.350 0.000 0.000 0.268 51 T C 1.860 176.548 174.700 -0.020 0.000 1.036 51 T CA 1.612 63.699 62.100 -0.022 0.000 1.147 51 T CB -0.215 68.632 68.868 -0.035 0.000 0.862 51 T HN 0.209 nan 8.240 nan 0.000 0.446 52 I N 1.344 121.904 120.570 -0.017 0.000 2.286 52 I HA -0.130 4.041 4.170 0.000 0.000 0.245 52 I C 2.660 178.783 176.117 0.010 0.000 1.104 52 I CA 0.823 62.117 61.300 -0.009 0.000 1.397 52 I CB -0.514 37.481 38.000 -0.009 0.000 1.072 52 I HN 0.172 nan 8.210 nan 0.000 0.417 53 V N -1.144 118.776 119.914 0.009 0.000 2.490 53 V HA -0.243 3.877 4.120 0.000 0.000 0.250 53 V C 1.857 177.965 176.094 0.024 0.000 1.061 53 V CA 2.028 64.338 62.300 0.016 0.000 1.064 53 V CB -0.684 31.145 31.823 0.011 0.000 0.670 53 V HN 0.305 nan 8.190 nan 0.000 0.461 54 D N 0.619 121.031 120.400 0.019 0.000 2.144 54 D HA -0.047 4.593 4.640 0.000 0.000 0.200 54 D C 2.166 178.498 176.300 0.055 0.000 0.978 54 D CA 1.689 55.706 54.000 0.028 0.000 0.833 54 D CB -0.218 40.592 40.800 0.016 0.000 0.961 54 D HN 0.498 nan 8.370 nan 0.000 0.470 55 L N 0.833 122.090 121.223 0.057 0.000 2.046 55 L HA -0.186 4.154 4.340 0.000 0.000 0.208 55 L C 2.046 179.014 176.870 0.163 0.000 1.077 55 L CA 1.065 55.983 54.840 0.130 0.000 0.747 55 L CB -0.332 41.764 42.059 0.062 0.000 0.896 55 L HN -0.088 nan 8.230 nan 0.000 0.432 56 D N 0.076 120.534 120.400 0.097 0.000 2.123 56 D HA -0.161 4.479 4.640 0.000 0.000 0.196 56 D C 2.370 178.705 176.300 0.059 0.000 0.992 56 D CA 1.214 55.259 54.000 0.076 0.000 0.833 56 D CB -0.101 40.727 40.800 0.048 0.000 0.954 56 D HN 0.252 nan 8.370 nan 0.000 0.455 57 R N 0.471 121.002 120.500 0.051 0.000 2.096 57 R HA -0.074 4.266 4.340 0.000 0.000 0.235 57 R C 2.459 178.783 176.300 0.040 0.000 1.127 57 R CA 1.422 57.545 56.100 0.037 0.000 0.968 57 R CB -0.287 30.031 30.300 0.030 0.000 0.861 57 R HN 0.207 nan 8.270 nan 0.000 0.440 58 S N 0.721 116.460 115.700 0.066 0.000 2.402 58 S HA -0.085 4.385 4.470 0.000 0.000 0.229 58 S C 2.012 176.626 174.600 0.024 0.000 1.021 58 S CA 0.797 59.037 58.200 0.066 0.000 0.974 58 S CB -0.317 62.963 63.200 0.134 0.000 0.800 58 S HN 0.197 nan 8.310 nan 0.000 0.484 59 I N 1.560 122.143 120.570 0.021 0.000 2.202 59 I HA -0.128 4.043 4.170 0.000 0.000 0.242 59 I C 2.473 178.570 176.117 -0.033 0.000 1.091 59 I CA 1.337 62.608 61.300 -0.049 0.000 1.368 59 I CB -0.427 37.547 38.000 -0.042 0.000 1.058 59 I HN 0.271 nan 8.210 nan 0.000 0.410 60 I N 0.167 120.733 120.570 -0.007 0.000 2.151 60 I HA -0.320 3.850 4.170 0.000 0.000 0.243 60 I C 2.536 178.647 176.117 -0.010 0.000 1.080 60 I CA 1.453 62.749 61.300 -0.007 0.000 1.339 60 I CB -0.454 37.548 38.000 0.003 0.000 1.039 60 I HN 0.061 nan 8.210 nan 0.000 0.409 61 V N 0.291 120.202 119.914 -0.005 0.000 2.469 61 V HA -0.334 3.786 4.120 0.000 0.000 0.251 61 V C 2.355 178.439 176.094 -0.017 0.000 1.064 61 V CA 1.897 64.193 62.300 -0.006 0.000 1.066 61 V CB -0.484 31.341 31.823 0.002 0.000 0.667 61 V HN 0.471 nan 8.190 nan 0.000 0.461 62 M N -0.599 118.983 119.600 -0.031 0.000 2.156 62 M HA -0.167 4.314 4.480 0.000 0.000 0.264 62 M C 2.294 178.568 176.300 -0.044 0.000 1.067 62 M CA 1.758 57.030 55.300 -0.048 0.000 1.131 62 M CB -0.130 32.418 32.600 -0.087 0.000 1.368 62 M HN 0.240 nan 8.290 nan 0.000 0.416 63 K N -0.414 119.962 120.400 -0.041 0.000 2.057 63 K HA -0.195 4.125 4.320 0.000 0.000 0.207 63 K C 2.146 178.732 176.600 -0.023 0.000 1.049 63 K CA 1.398 57.665 56.287 -0.033 0.000 0.931 63 K CB -0.341 32.142 32.500 -0.028 0.000 0.714 63 K HN 0.339 nan 8.250 nan 0.000 0.440 64 R N 1.223 121.712 120.500 -0.018 0.000 2.080 64 R HA -0.175 4.165 4.340 0.000 0.000 0.236 64 R C 1.607 177.899 176.300 -0.013 0.000 1.137 64 R CA 2.078 58.170 56.100 -0.013 0.000 0.943 64 R CB -0.180 30.114 30.300 -0.009 0.000 0.846 64 R HN 0.145 nan 8.270 nan 0.000 0.431 65 D N 0.252 120.643 120.400 -0.015 0.000 2.149 65 D HA -0.156 4.484 4.640 0.000 0.000 0.198 65 D C 1.730 178.021 176.300 -0.016 0.000 0.990 65 D CA 1.297 55.289 54.000 -0.014 0.000 0.839 65 D CB -0.092 40.699 40.800 -0.014 0.000 0.948 65 D HN 0.439 nan 8.370 nan 0.000 0.460 66 E N 0.067 120.255 120.200 -0.021 0.000 2.107 66 E HA -0.089 4.261 4.350 0.000 0.000 0.191 66 E C 1.715 178.305 176.600 -0.017 0.000 0.982 66 E CA 0.400 56.788 56.400 -0.021 0.000 0.809 66 E CB 0.037 29.720 29.700 -0.028 0.000 0.756 66 E HN 0.192 nan 8.360 nan 0.000 0.459 67 N N 1.237 119.928 118.700 -0.016 0.000 2.149 67 N HA -0.168 4.572 4.740 0.000 0.000 0.188 67 N C 1.444 176.948 175.510 -0.010 0.000 1.019 67 N CA 1.044 54.087 53.050 -0.013 0.000 0.857 67 N CB -0.142 38.338 38.487 -0.012 0.000 0.997 67 N HN 0.265 nan 8.380 nan 0.000 0.426 68 E N 0.153 120.347 120.200 -0.010 0.000 2.106 68 E HA -0.108 4.242 4.350 0.000 0.000 0.192 68 E C 0.950 177.545 176.600 -0.008 0.000 0.984 68 E CA 0.819 57.214 56.400 -0.008 0.000 0.806 68 E CB 0.031 29.727 29.700 -0.007 0.000 0.750 68 E HN 0.327 nan 8.360 nan 0.000 0.458 69 D N 0.252 120.646 120.400 -0.010 0.000 2.097 69 D HA -0.131 4.509 4.640 0.000 0.000 0.195 69 D C 2.073 178.368 176.300 -0.009 0.000 0.989 69 D CA 0.783 54.778 54.000 -0.009 0.000 0.827 69 D CB -0.321 40.473 40.800 -0.011 0.000 0.966 69 D HN 0.010 nan 8.370 nan 0.000 0.456 70 V N 0.815 120.723 119.914 -0.010 0.000 2.237 70 V HA -0.247 3.873 4.120 0.000 0.000 0.245 70 V C 2.576 178.665 176.094 -0.008 0.000 1.046 70 V CA 1.808 64.103 62.300 -0.009 0.000 1.007 70 V CB -0.742 31.075 31.823 -0.010 0.000 0.638 70 V HN 0.146 nan 8.190 nan 0.000 0.445 71 S N 0.370 116.066 115.700 -0.007 0.000 2.381 71 S HA -0.257 4.213 4.470 0.000 0.000 0.230 71 S C 2.037 176.634 174.600 -0.005 0.000 1.052 71 S CA 1.789 59.986 58.200 -0.006 0.000 1.068 71 S CB -0.952 62.244 63.200 -0.006 0.000 0.918 71 S HN 0.741 nan 8.310 nan 0.000 0.448 72 G N 1.193 109.990 108.800 -0.005 0.000 2.440 72 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 72 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 72 G C 1.471 176.368 174.900 -0.005 0.000 1.154 72 G CA 0.640 45.737 45.100 -0.005 0.000 0.767 72 G HN 0.429 nan 8.290 nan 0.000 0.552 73 R N 0.323 120.820 120.500 -0.005 0.000 2.081 73 R HA -0.021 4.319 4.340 0.000 0.000 0.235 73 R C 2.577 178.874 176.300 -0.005 0.000 1.131 73 R CA 1.375 57.472 56.100 -0.005 0.000 0.960 73 R CB -0.310 29.987 30.300 -0.006 0.000 0.856 73 R HN 0.472 nan 8.270 nan 0.000 0.436 74 E N 0.598 120.795 120.200 -0.005 0.000 2.058 74 E HA -0.217 4.133 4.350 0.000 0.000 0.194 74 E C 2.064 178.661 176.600 -0.004 0.000 0.997 74 E CA 1.334 57.731 56.400 -0.005 0.000 0.801 74 E CB -0.170 29.527 29.700 -0.005 0.000 0.746 74 E HN 0.366 nan 8.360 nan 0.000 0.450 75 A N 1.137 123.954 122.820 -0.004 0.000 1.940 75 A HA -0.292 4.028 4.320 0.000 0.000 0.219 75 A C 2.062 179.645 177.584 -0.003 0.000 1.176 75 A CA 1.614 53.649 52.037 -0.003 0.000 0.631 75 A CB -0.478 18.521 19.000 -0.003 0.000 0.814 75 A HN 0.206 nan 8.150 nan 0.000 0.446 76 Q N -0.653 119.145 119.800 -0.003 0.000 2.084 76 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 76 Q C 2.157 178.155 176.000 -0.003 0.000 0.978 76 Q CA 1.720 57.521 55.803 -0.003 0.000 0.844 76 Q CB -0.299 28.438 28.738 -0.003 0.000 0.898 76 Q HN 0.521 nan 8.270 nan 0.000 0.426 77 V N 1.167 121.078 119.914 -0.004 0.000 2.358 77 V HA -0.257 3.863 4.120 0.000 0.000 0.246 77 V C 2.209 178.301 176.094 -0.004 0.000 1.047 77 V CA 1.873 64.171 62.300 -0.004 0.000 1.035 77 V CB -0.505 31.315 31.823 -0.005 0.000 0.658 77 V HN 0.319 nan 8.190 nan 0.000 0.452 78 K N 0.691 121.089 120.400 -0.003 0.000 2.147 78 K HA -0.222 4.098 4.320 0.000 0.000 0.205 78 K C 2.085 178.684 176.600 -0.002 0.000 1.049 78 K CA 1.643 57.928 56.287 -0.003 0.000 0.936 78 K CB -0.282 32.216 32.500 -0.003 0.000 0.722 78 K HN 0.567 nan 8.250 nan 0.000 0.446 79 N N 0.805 119.504 118.700 -0.002 0.000 2.216 79 N HA -0.134 4.606 4.740 0.000 0.000 0.183 79 N C 1.831 177.341 175.510 -0.000 0.000 1.017 79 N CA 0.944 53.993 53.050 -0.001 0.000 0.861 79 N CB 0.021 38.508 38.487 -0.000 0.000 0.986 79 N HN 0.234 nan 8.380 nan 0.000 0.428 80 I N 1.299 121.869 120.570 -0.002 0.000 2.252 80 I HA -0.228 3.942 4.170 0.000 0.000 0.245 80 I C 2.332 178.447 176.117 -0.003 0.000 1.102 80 I CA 0.975 62.274 61.300 -0.002 0.000 1.385 80 I CB -0.097 37.901 38.000 -0.003 0.000 1.064 80 I HN 0.108 nan 8.210 nan 0.000 0.414 81 K N 0.295 120.693 120.400 -0.004 0.000 2.020 81 K HA -0.297 4.023 4.320 0.000 0.000 0.212 81 K C 2.165 178.763 176.600 -0.002 0.000 1.050 81 K CA 1.735 58.020 56.287 -0.005 0.000 0.929 81 K CB -0.296 32.202 32.500 -0.005 0.000 0.714 81 K HN 0.335 nan 8.250 nan 0.000 0.443 82 Q N 0.422 120.222 119.800 -0.001 0.000 2.096 82 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 82 Q C 2.157 178.159 176.000 0.004 0.000 0.982 82 Q CA 1.381 57.185 55.803 0.002 0.000 0.850 82 Q CB 0.193 28.932 28.738 0.002 0.000 0.901 82 Q HN 0.253 nan 8.270 nan 0.000 0.422 83 Q N 0.209 120.011 119.800 0.004 0.000 2.084 83 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 83 Q C 2.105 178.109 176.000 0.007 0.000 0.978 83 Q CA 0.840 56.647 55.803 0.007 0.000 0.844 83 Q CB -0.611 28.131 28.738 0.006 0.000 0.898 83 Q HN 0.323 nan 8.270 nan 0.000 0.426 84 L N 1.637 122.861 121.223 0.001 0.000 2.012 84 L HA -0.194 4.146 4.340 0.000 0.000 0.210 84 L C 1.468 178.337 176.870 -0.000 0.000 1.073 84 L CA 2.022 56.860 54.840 -0.003 0.000 0.748 84 L CB -0.711 41.341 42.059 -0.011 0.000 0.891 84 L HN 0.058 nan 8.230 nan 0.000 0.431 85 D N -0.347 120.054 120.400 0.002 0.000 2.117 85 D HA -0.114 4.526 4.640 0.000 0.000 0.198 85 D C 2.219 178.529 176.300 0.015 0.000 0.982 85 D CA 1.490 55.493 54.000 0.005 0.000 0.828 85 D CB -0.247 40.555 40.800 0.003 0.000 0.967 85 D HN 0.481 nan 8.370 nan 0.000 0.464 86 A N 0.714 123.544 122.820 0.017 0.000 1.908 86 A HA -0.167 4.153 4.320 0.000 0.000 0.218 86 A C 2.156 179.763 177.584 0.038 0.000 1.181 86 A CA 1.087 53.138 52.037 0.024 0.000 0.627 86 A CB -0.732 18.279 19.000 0.019 0.000 0.818 86 A HN 0.252 nan 8.150 nan 0.000 0.445 87 L N -0.421 120.825 121.223 0.039 0.000 2.093 87 L HA -0.108 4.232 4.340 0.000 0.000 0.208 87 L C 2.211 179.138 176.870 0.094 0.000 1.085 87 L CA 2.119 56.996 54.840 0.062 0.000 0.755 87 L CB -0.425 41.661 42.059 0.045 0.000 0.904 87 L HN 0.342 nan 8.230 nan 0.000 0.435 88 K N -1.000 119.432 120.400 0.054 0.000 2.025 88 K HA -0.171 4.149 4.320 0.000 0.000 0.207 88 K C 1.999 178.665 176.600 0.109 0.000 1.049 88 K CA 1.546 57.866 56.287 0.054 0.000 0.933 88 K CB -0.506 31.995 32.500 0.001 0.000 0.714 88 K HN 0.230 nan 8.250 nan 0.000 0.438 89 L N 1.724 122.990 121.223 0.073 0.000 2.013 89 L HA -0.223 4.117 4.340 0.000 0.000 0.212 89 L C 2.327 179.248 176.870 0.086 0.000 1.073 89 L CA 1.768 56.649 54.840 0.068 0.000 0.753 89 L CB -0.373 41.711 42.059 0.042 0.000 0.890 89 L HN 0.063 nan 8.230 nan 0.000 0.432 90 R N -1.578 118.975 120.500 0.089 0.000 2.096 90 R HA -0.224 4.117 4.340 0.000 0.000 0.235 90 R C 2.368 178.721 176.300 0.088 0.000 1.127 90 R CA 1.798 57.941 56.100 0.072 0.000 0.968 90 R CB -0.547 29.790 30.300 0.061 0.000 0.861 90 R HN 0.462 nan 8.270 nan 0.000 0.440 91 F N 1.863 121.813 119.950 -0.001 0.000 2.202 91 F HA -0.177 4.350 4.527 0.000 0.000 0.301 91 F C 0.747 176.546 175.800 -0.001 0.000 1.082 91 F CA 1.031 59.030 58.000 -0.001 0.000 1.313 91 F CB -0.051 38.948 39.000 -0.001 0.000 1.024 91 F HN 0.047 nan 8.300 nan 0.000 0.495 92 D N 0.000 120.518 120.400 0.197 0.000 6.856 92 D HA 0.000 4.640 4.640 0.000 0.000 0.175 92 D CA 0.000 54.063 54.000 0.104 0.000 0.868 92 D CB 0.000 40.853 40.800 0.088 0.000 0.688 92 D HN 0.000 nan 8.370 nan 0.000 0.683