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 2wg6_1_B DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSAPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.301 176.300 0.002 0.000 1.140 34 M CA 0.000 55.301 55.300 0.002 0.000 0.988 34 M CB 0.000 32.601 32.600 0.001 0.000 1.302 35 K N 0.755 121.156 120.400 0.002 0.000 2.057 35 K HA -0.005 4.315 4.320 0.000 0.000 0.206 35 K C 1.596 178.197 176.600 0.003 0.000 1.050 35 K CA 2.189 58.477 56.287 0.002 0.000 0.935 35 K CB -1.314 31.187 32.500 0.001 0.000 0.715 35 K HN 0.760 nan 8.250 nan 0.000 0.439 36 Q N -0.324 119.478 119.800 0.003 0.000 2.061 36 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 36 Q C 2.366 178.369 176.000 0.005 0.000 0.984 36 Q CA 1.575 57.381 55.803 0.004 0.000 0.846 36 Q CB -0.334 28.407 28.738 0.004 0.000 0.902 36 Q HN 0.551 nan 8.270 nan 0.000 0.421 37 L N 0.514 121.740 121.223 0.004 0.000 2.042 37 L HA -0.233 4.107 4.340 0.000 0.000 0.210 37 L C 2.173 179.046 176.870 0.005 0.000 1.076 37 L CA 1.406 56.249 54.840 0.005 0.000 0.749 37 L CB -0.263 41.798 42.059 0.004 0.000 0.893 37 L HN 0.237 nan 8.230 nan 0.000 0.432 38 E N -0.413 119.789 120.200 0.003 0.000 2.152 38 E HA -0.191 4.160 4.350 0.000 0.000 0.192 38 E C 1.685 178.287 176.600 0.004 0.000 0.983 38 E CA 1.030 57.431 56.400 0.002 0.000 0.818 38 E CB -0.000 29.700 29.700 0.000 0.000 0.758 38 E HN 0.469 nan 8.360 nan 0.000 0.467 39 D N 0.785 121.188 120.400 0.005 0.000 2.097 39 D HA -0.151 4.489 4.640 0.000 0.000 0.195 39 D C 1.817 178.123 176.300 0.010 0.000 0.989 39 D CA 1.077 55.081 54.000 0.007 0.000 0.827 39 D CB -0.120 40.684 40.800 0.007 0.000 0.966 39 D HN -0.089 nan 8.370 nan 0.000 0.456 40 K N 0.493 120.899 120.400 0.010 0.000 2.152 40 K HA -0.071 4.249 4.320 0.000 0.000 0.206 40 K C 1.829 178.438 176.600 0.015 0.000 1.048 40 K CA 0.538 56.833 56.287 0.013 0.000 0.933 40 K CB -0.312 32.195 32.500 0.011 0.000 0.721 40 K HN -0.027 nan 8.250 nan 0.000 0.447 41 V N 0.551 120.472 119.914 0.011 0.000 2.427 41 V HA -0.176 3.944 4.120 0.000 0.000 0.248 41 V C 2.262 178.363 176.094 0.012 0.000 1.051 41 V CA 2.005 64.311 62.300 0.011 0.000 1.048 41 V CB -0.352 31.475 31.823 0.006 0.000 0.666 41 V HN 0.464 nan 8.190 nan 0.000 0.456 42 E N 0.185 120.391 120.200 0.010 0.000 2.072 42 E HA -0.264 4.086 4.350 0.000 0.000 0.191 42 E C 2.270 178.885 176.600 0.024 0.000 0.985 42 E CA 1.460 57.866 56.400 0.010 0.000 0.801 42 E CB -0.089 29.614 29.700 0.006 0.000 0.750 42 E HN 0.709 nan 8.360 nan 0.000 0.452 43 E N 0.481 120.698 120.200 0.028 0.000 2.031 43 E HA -0.215 4.135 4.350 0.000 0.000 0.193 43 E C 2.244 178.875 176.600 0.051 0.000 0.994 43 E CA 1.220 57.643 56.400 0.040 0.000 0.800 43 E CB -0.145 29.573 29.700 0.030 0.000 0.752 43 E HN 0.333 nan 8.360 nan 0.000 0.447 44 L N 0.694 121.941 121.223 0.041 0.000 2.191 44 L HA -0.166 4.174 4.340 0.000 0.000 0.212 44 L C 2.635 179.538 176.870 0.055 0.000 1.103 44 L CA 0.555 55.422 54.840 0.045 0.000 0.769 44 L CB -0.261 41.818 42.059 0.033 0.000 0.908 44 L HN 0.269 nan 8.230 nan 0.000 0.438 45 L N -1.279 119.972 121.223 0.046 0.000 2.109 45 L HA -0.177 4.163 4.340 0.000 0.000 0.207 45 L C 2.823 179.738 176.870 0.075 0.000 1.086 45 L CA 1.005 55.872 54.840 0.044 0.000 0.760 45 L CB -0.289 41.777 42.059 0.012 0.000 0.910 45 L HN 0.212 nan 8.230 nan 0.000 0.437 46 S N -0.029 115.723 115.700 0.088 0.000 2.356 46 S HA -0.264 4.207 4.470 0.000 0.000 0.223 46 S C 2.079 176.834 174.600 0.259 0.000 1.032 46 S CA 1.770 60.065 58.200 0.159 0.000 1.005 46 S CB -0.065 63.231 63.200 0.161 0.000 0.867 46 S HN 0.305 nan 8.310 nan 0.000 0.449 47 K N 1.308 121.821 120.400 0.189 0.000 2.032 47 K HA -0.164 4.157 4.320 0.000 0.000 0.209 47 K C 2.278 178.968 176.600 0.150 0.000 1.048 47 K CA 1.694 58.085 56.287 0.173 0.000 0.927 47 K CB -0.451 32.108 32.500 0.099 0.000 0.712 47 K HN 0.439 nan 8.250 nan 0.000 0.441 48 N N -0.125 118.644 118.700 0.116 0.000 2.061 48 N HA -0.251 4.490 4.740 0.000 0.000 0.193 48 N C 1.912 177.482 175.510 0.099 0.000 1.030 48 N CA 1.651 54.757 53.050 0.093 0.000 0.856 48 N CB -0.276 38.259 38.487 0.079 0.000 1.023 48 N HN 0.293 nan 8.380 nan 0.000 0.424 49 Y N 1.338 121.612 120.300 -0.044 0.000 2.128 49 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 49 Y C 2.260 178.060 175.900 -0.168 0.000 1.154 49 Y CA 2.211 60.229 58.100 -0.137 0.000 1.149 49 Y CB -0.940 37.378 38.460 -0.236 0.000 0.976 49 Y HN 0.290 nan 8.280 nan 0.000 0.505 50 H N -0.752 118.300 119.070 -0.029 0.000 2.353 50 H HA -0.143 4.413 4.556 0.000 0.000 0.300 50 H C 2.287 177.552 175.328 -0.105 0.000 1.090 50 H CA 1.948 57.928 56.048 -0.114 0.000 1.327 50 H CB -0.402 29.352 29.762 -0.013 0.000 1.383 50 H HN 0.307 nan 8.280 nan 0.000 0.508 51 L N 0.405 121.659 121.223 0.053 0.000 2.046 51 L HA -0.193 4.148 4.340 0.000 0.000 0.208 51 L C 2.286 179.145 176.870 -0.019 0.000 1.077 51 L CA 1.450 56.305 54.840 0.025 0.000 0.747 51 L CB -0.305 41.781 42.059 0.044 0.000 0.896 51 L HN 0.387 nan 8.230 nan 0.000 0.432 52 E N -0.138 120.029 120.200 -0.056 0.000 2.077 52 E HA -0.204 4.146 4.350 0.000 0.000 0.193 52 E C 1.956 178.484 176.600 -0.120 0.000 0.989 52 E CA 1.161 57.517 56.400 -0.074 0.000 0.800 52 E CB -0.149 29.508 29.700 -0.072 0.000 0.746 52 E HN 0.485 nan 8.360 nan 0.000 0.452 53 N N 1.017 119.581 118.700 -0.226 0.000 2.120 53 N HA -0.196 4.544 4.740 0.000 0.000 0.188 53 N C 1.728 177.180 175.510 -0.098 0.000 1.024 53 N CA 0.973 53.899 53.050 -0.207 0.000 0.852 53 N CB -0.278 38.014 38.487 -0.326 0.000 1.003 53 N HN 0.273 nan 8.380 nan 0.000 0.424 54 E N 0.562 120.724 120.200 -0.064 0.000 2.077 54 E HA -0.108 4.242 4.350 0.000 0.000 0.193 54 E C 1.763 178.352 176.600 -0.017 0.000 0.989 54 E CA 0.819 57.203 56.400 -0.026 0.000 0.800 54 E CB 0.188 29.884 29.700 -0.006 0.000 0.746 54 E HN 0.024 nan 8.360 nan 0.000 0.452 55 V N 0.887 120.794 119.914 -0.011 0.000 2.427 55 V HA -0.228 3.892 4.120 0.000 0.000 0.248 55 V C 2.320 178.415 176.094 0.001 0.000 1.051 55 V CA 1.633 63.940 62.300 0.012 0.000 1.048 55 V CB -0.555 31.294 31.823 0.044 0.000 0.666 55 V HN 0.408 nan 8.190 nan 0.000 0.456 56 A N -0.032 122.776 122.820 -0.021 0.000 1.902 56 A HA -0.208 4.112 4.320 0.000 0.000 0.217 56 A C 2.383 179.955 177.584 -0.021 0.000 1.181 56 A CA 1.694 53.716 52.037 -0.025 0.000 0.623 56 A CB -0.471 18.504 19.000 -0.043 0.000 0.818 56 A HN 0.479 nan 8.150 nan 0.000 0.443 57 R N -0.535 119.949 120.500 -0.026 0.000 2.080 57 R HA -0.099 4.242 4.340 0.000 0.000 0.236 57 R C 2.074 178.365 176.300 -0.015 0.000 1.137 57 R CA 1.650 57.738 56.100 -0.021 0.000 0.943 57 R CB -0.650 29.638 30.300 -0.021 0.000 0.846 57 R HN 0.516 nan 8.270 nan 0.000 0.431 58 L N 0.163 121.379 121.223 -0.011 0.000 2.127 58 L HA -0.194 4.146 4.340 0.000 0.000 0.211 58 L C 2.253 179.119 176.870 -0.006 0.000 1.089 58 L CA 1.433 56.268 54.840 -0.009 0.000 0.757 58 L CB -0.266 41.791 42.059 -0.004 0.000 0.899 58 L HN 0.189 nan 8.230 nan 0.000 0.434 59 R N -0.660 119.840 120.500 -0.000 0.000 2.312 59 R HA 0.064 4.404 4.340 0.000 0.000 0.205 59 R C 1.119 177.417 176.300 -0.003 0.000 0.904 59 R CA 0.090 56.193 56.100 0.005 0.000 1.052 59 R CB 0.253 30.564 30.300 0.018 0.000 1.014 59 R HN 0.297 nan 8.270 nan 0.000 0.503 60 S N 0.609 116.303 115.700 -0.009 0.000 2.593 60 S HA 0.413 4.884 4.470 0.000 0.000 0.269 60 S C 0.402 174.996 174.600 -0.011 0.000 1.334 60 S CA -0.698 57.495 58.200 -0.011 0.000 1.015 60 S CB 1.352 64.544 63.200 -0.013 0.000 0.912 60 S HN 0.212 nan 8.310 nan 0.000 0.541 61 A N 2.862 125.676 122.820 -0.010 0.000 2.425 61 A HA 0.570 4.891 4.320 0.000 0.000 0.242 61 A C -1.839 175.739 177.584 -0.011 0.000 1.077 61 A CA -1.260 50.771 52.037 -0.010 0.000 0.781 61 A CB -0.826 18.169 19.000 -0.008 0.000 1.020 61 A HN 0.848 nan 8.150 nan 0.000 0.494 62 P HA 0.509 nan 4.420 nan 0.000 0.279 62 P C -1.156 176.134 177.300 -0.017 0.000 1.239 62 P CA -0.019 63.073 63.100 -0.012 0.000 0.789 62 P CB 0.802 32.495 31.700 -0.012 0.000 0.933 63 L N 1.949 123.162 121.223 -0.016 0.000 2.370 63 L HA 0.447 4.788 4.340 0.000 0.000 0.266 63 L C -0.084 176.773 176.870 -0.021 0.000 1.002 63 L CA -1.365 53.463 54.840 -0.021 0.000 0.818 63 L CB 1.955 44.004 42.059 -0.017 0.000 1.325 63 L HN 0.226 nan 8.230 nan 0.000 0.418 64 L N 2.143 123.347 121.223 -0.031 0.000 2.326 64 L HA 0.454 4.794 4.340 0.000 0.000 0.278 64 L C -0.292 176.567 176.870 -0.020 0.000 1.092 64 L CA 0.003 54.826 54.840 -0.028 0.000 0.810 64 L CB 1.643 43.673 42.059 -0.047 0.000 1.153 64 L HN 0.239 nan 8.230 nan 0.000 0.439 65 V N 4.678 124.588 119.914 -0.008 0.000 2.607 65 V HA 0.805 4.925 4.120 0.000 0.000 0.289 65 V C 0.694 176.792 176.094 0.007 0.000 1.053 65 V CA 0.276 62.576 62.300 -0.001 0.000 0.996 65 V CB 0.767 32.593 31.823 0.004 0.000 0.995 65 V HN 0.987 nan 8.190 nan 0.000 0.476 66 G N 2.753 111.560 108.800 0.011 0.000 2.721 66 G HA2 0.660 4.621 3.960 0.000 0.000 0.296 66 G HA3 0.660 4.621 3.960 0.000 0.000 0.296 66 G C -1.819 173.095 174.900 0.024 0.000 1.383 66 G CA -0.515 44.600 45.100 0.025 0.000 0.788 66 G HN 0.539 nan 8.290 nan 0.000 0.500 67 V N 0.331 120.264 119.914 0.032 0.000 2.531 67 V HA 0.412 4.533 4.120 0.000 0.000 0.301 67 V C 0.194 176.306 176.094 0.030 0.000 1.034 67 V CA -0.725 61.590 62.300 0.026 0.000 0.865 67 V CB 1.553 33.390 31.823 0.024 0.000 0.995 67 V HN 0.629 nan 8.190 nan 0.000 0.424 68 V N 3.652 123.580 119.914 0.024 0.000 2.673 68 V HA 0.090 4.210 4.120 0.000 0.000 0.303 68 V C 1.357 177.465 176.094 0.023 0.000 1.046 68 V CA 1.311 63.625 62.300 0.024 0.000 1.126 68 V CB 1.338 33.172 31.823 0.019 0.000 0.934 68 V HN 1.093 nan 8.190 nan 0.000 0.487 69 S N 2.597 118.312 115.700 0.025 0.000 2.591 69 S HA 0.165 4.635 4.470 0.000 0.000 0.235 69 S C 0.223 174.832 174.600 0.014 0.000 1.074 69 S CA 0.693 58.904 58.200 0.019 0.000 0.925 69 S CB 0.152 63.364 63.200 0.020 0.000 0.818 69 S HN 1.065 nan 8.310 nan 0.000 0.535 70 D N -0.769 119.641 120.400 0.016 0.000 2.710 70 D HA 0.372 5.012 4.640 0.000 0.000 0.276 70 D C -1.261 175.046 176.300 0.013 0.000 1.267 70 D CA -0.750 53.257 54.000 0.012 0.000 0.772 70 D CB 0.406 41.211 40.800 0.008 0.000 1.299 70 D HN 0.132 nan 8.370 nan 0.000 0.421 71 I N 0.479 121.054 120.570 0.009 0.000 2.433 71 I HA 0.384 4.554 4.170 0.000 0.000 0.292 71 I C -0.481 175.640 176.117 0.006 0.000 1.001 71 I CA -0.812 60.493 61.300 0.009 0.000 1.119 71 I CB 1.400 39.404 38.000 0.007 0.000 1.289 71 I HN 0.407 nan 8.210 nan 0.000 0.438 72 L N 3.669 124.896 121.223 0.007 0.000 2.343 72 L HA 0.391 4.731 4.340 0.000 0.000 0.275 72 L C 1.751 178.622 176.870 0.003 0.000 1.056 72 L CA -0.277 54.566 54.840 0.005 0.000 0.804 72 L CB 1.353 43.415 42.059 0.006 0.000 1.203 72 L HN 0.847 nan 8.230 nan 0.000 0.440 73 E N 1.646 121.847 120.200 0.002 0.000 2.136 73 E HA -0.298 4.052 4.350 0.000 0.000 0.208 73 E C 1.211 177.811 176.600 -0.000 0.000 1.035 73 E CA 2.119 58.520 56.400 0.000 0.000 0.838 73 E CB -0.938 28.762 29.700 0.000 0.000 0.748 73 E HN 0.903 nan 8.360 nan 0.000 0.459 74 D N -1.460 118.940 120.400 -0.000 0.000 2.378 74 D HA 0.218 4.858 4.640 0.000 0.000 0.227 74 D C 1.459 177.757 176.300 -0.003 0.000 1.012 74 D CA 1.052 55.051 54.000 -0.002 0.000 0.905 74 D CB -0.347 40.452 40.800 -0.001 0.000 0.895 74 D HN 1.115 nan 8.370 nan 0.000 0.532 75 G N 0.468 109.267 108.800 -0.002 0.000 2.179 75 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 75 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 75 G C 0.288 175.187 174.900 -0.002 0.000 0.977 75 G CA -0.021 45.076 45.100 -0.004 0.000 0.641 75 G HN 0.466 nan 8.290 nan 0.000 0.533 76 R N -0.579 119.922 120.500 0.002 0.000 2.560 76 R HA 0.597 4.938 4.340 0.000 0.000 0.270 76 R C -0.001 176.307 176.300 0.013 0.000 1.074 76 R CA -0.319 55.785 56.100 0.007 0.000 1.140 76 R CB 1.365 31.672 30.300 0.012 0.000 1.073 76 R HN 0.115 nan 8.270 nan 0.000 0.527 77 V N 1.928 121.854 119.914 0.019 0.000 2.604 77 V HA 0.268 4.389 4.120 0.000 0.000 0.305 77 V C -0.226 175.892 176.094 0.040 0.000 1.043 77 V CA -0.975 61.339 62.300 0.024 0.000 0.888 77 V CB 2.031 33.867 31.823 0.021 0.000 0.995 77 V HN 0.430 nan 8.190 nan 0.000 0.429 78 V N 5.128 125.065 119.914 0.037 0.000 2.432 78 V HA 0.432 4.552 4.120 0.000 0.000 0.271 78 V C 0.060 176.189 176.094 0.058 0.000 1.046 78 V CA -0.277 62.053 62.300 0.050 0.000 0.945 78 V CB 1.358 33.199 31.823 0.030 0.000 0.992 78 V HN 0.754 nan 8.190 nan 0.000 0.471 79 V N 2.407 122.377 119.914 0.094 0.000 2.628 79 V HA 0.639 4.759 4.120 0.000 0.000 0.306 79 V C -0.386 175.785 176.094 0.129 0.000 1.045 79 V CA -1.175 61.181 62.300 0.094 0.000 0.905 79 V CB 1.708 33.585 31.823 0.090 0.000 0.997 79 V HN 0.791 nan 8.190 nan 0.000 0.436 80 K N 3.288 123.743 120.400 0.092 0.000 2.262 80 K HA 0.490 4.811 4.320 0.000 0.000 0.282 80 K C 0.420 177.090 176.600 0.116 0.000 1.066 80 K CA -0.069 56.278 56.287 0.100 0.000 0.901 80 K CB 0.954 33.486 32.500 0.053 0.000 1.089 80 K HN 1.119 nan 8.250 nan 0.000 0.476 81 S N 2.164 117.972 115.700 0.179 0.000 2.580 81 S HA 0.012 4.483 4.470 0.000 0.000 0.274 81 S C 1.161 175.815 174.600 0.089 0.000 1.329 81 S CA -0.250 58.026 58.200 0.127 0.000 1.036 81 S CB 1.560 64.852 63.200 0.153 0.000 0.919 81 S HN 0.692 nan 8.310 nan 0.000 0.515 82 S N 0.703 116.435 115.700 0.054 0.000 2.469 82 S HA -0.147 4.323 4.470 0.000 0.000 0.238 82 S C 1.736 176.363 174.600 0.045 0.000 0.998 82 S CA 1.093 59.317 58.200 0.040 0.000 0.957 82 S CB -1.509 61.705 63.200 0.024 0.000 0.764 82 S HN 1.078 nan 8.310 nan 0.000 0.514 83 T N -2.381 112.209 114.554 0.060 0.000 3.155 83 T HA 0.410 4.760 4.350 0.000 0.000 0.264 83 T C 1.570 176.316 174.700 0.076 0.000 1.160 83 T CA 1.167 63.306 62.100 0.066 0.000 1.075 83 T CB -0.571 68.343 68.868 0.076 0.000 0.921 83 T HN 1.028 nan 8.240 nan 0.000 0.533 84 G N 1.363 110.210 108.800 0.078 0.000 3.047 84 G HA2 -0.120 3.841 3.960 0.000 0.000 0.203 84 G HA3 -0.120 3.841 3.960 0.000 0.000 0.203 84 G C -2.366 172.561 174.900 0.046 0.000 1.444 84 G CA -0.328 44.804 45.100 0.054 0.000 1.020 84 G HN 0.661 nan 8.290 nan 0.000 0.563 85 P HA 0.465 nan 4.420 nan 0.000 0.273 85 P C -0.476 176.769 177.300 -0.092 0.000 1.250 85 P CA 0.070 63.117 63.100 -0.088 0.000 0.793 85 P CB 0.515 32.070 31.700 -0.241 0.000 1.011 86 K N 0.461 120.692 120.400 -0.283 0.000 2.156 86 K HA 0.635 4.955 4.320 0.000 0.000 0.254 86 K C -0.774 175.542 176.600 -0.474 0.000 0.950 86 K CA -0.333 55.849 56.287 -0.175 0.000 0.849 86 K CB 1.059 33.505 32.500 -0.091 0.000 1.100 86 K HN 0.322 nan 8.250 nan 0.000 0.434 87 F N -0.100 119.849 119.950 -0.002 0.000 2.613 87 F HA 0.358 4.885 4.527 0.001 0.000 0.314 87 F C -0.433 175.366 175.800 -0.003 0.000 1.075 87 F CA -1.122 56.877 58.000 -0.002 0.000 0.945 87 F CB 1.643 40.641 39.000 -0.002 0.000 1.310 87 F HN 0.024 nan 8.300 nan 0.000 0.467 88 V N 3.252 123.286 119.914 0.200 0.000 2.370 88 V HA 0.688 4.808 4.120 0.000 0.000 0.283 88 V C -0.544 175.619 176.094 0.114 0.000 1.023 88 V CA -0.639 61.730 62.300 0.115 0.000 0.857 88 V CB 1.311 33.172 31.823 0.063 0.000 0.985 88 V HN 0.646 nan 8.190 nan 0.000 0.443 89 V N 2.426 122.387 119.914 0.077 0.000 3.102 89 V HA 0.729 4.849 4.120 0.000 0.000 0.312 89 V C -0.324 175.780 176.094 0.017 0.000 1.135 89 V CA -0.872 61.453 62.300 0.043 0.000 1.022 89 V CB 2.286 34.123 31.823 0.024 0.000 1.056 89 V HN 0.643 nan 8.190 nan 0.000 0.436 90 N N 0.669 119.369 118.700 0.001 0.000 2.405 90 N HA 0.688 5.428 4.740 0.000 0.000 0.269 90 N C -0.325 175.176 175.510 -0.015 0.000 1.249 90 N CA 0.551 53.595 53.050 -0.009 0.000 0.974 90 N CB 1.681 40.158 38.487 -0.016 0.000 1.204 90 N HN 1.194 nan 8.380 nan 0.000 0.565 91 T N -3.110 111.429 114.554 -0.024 0.000 2.900 91 T HA 0.346 4.696 4.350 0.000 0.000 0.303 91 T C -0.160 174.514 174.700 -0.044 0.000 1.142 91 T CA -0.869 61.215 62.100 -0.026 0.000 1.007 91 T CB 1.164 70.019 68.868 -0.022 0.000 1.156 91 T HN 0.317 nan 8.240 nan 0.000 0.490 92 S N 0.725 116.403 115.700 -0.037 0.000 2.568 92 S HA 0.054 4.524 4.470 0.000 0.000 0.282 92 S C 1.503 176.022 174.600 -0.135 0.000 1.338 92 S CA -0.001 58.161 58.200 -0.064 0.000 1.045 92 S CB 0.421 63.630 63.200 0.014 0.000 0.873 92 S HN 0.909 nan 8.310 nan 0.000 0.516 93 Q N 2.524 122.141 119.800 -0.306 0.000 2.488 93 Q HA -0.063 4.277 4.340 0.000 0.000 0.211 93 Q C -0.215 175.566 176.000 -0.366 0.000 0.967 93 Q CA 1.213 56.790 55.803 -0.377 0.000 0.926 93 Q CB -0.281 28.159 28.738 -0.497 0.000 0.992 93 Q HN 0.895 nan 8.270 nan 0.000 0.506 94 Y N 0.530 120.828 120.300 -0.003 0.000 2.658 94 Y HA 0.429 4.979 4.550 0.000 0.000 0.276 94 Y C 0.252 176.150 175.900 -0.003 0.000 1.167 94 Y CA -0.995 57.104 58.100 -0.003 0.000 1.230 94 Y CB 0.299 38.757 38.460 -0.004 0.000 1.144 94 Y HN 0.035 nan 8.280 nan 0.000 0.529 95 I N 0.920 121.540 120.570 0.082 0.000 2.532 95 I HA 0.059 4.229 4.170 0.000 0.000 0.292 95 I C 0.538 176.683 176.117 0.047 0.000 1.014 95 I CA -0.358 60.976 61.300 0.058 0.000 1.340 95 I CB 0.953 38.969 38.000 0.026 0.000 1.422 95 I HN 0.218 nan 8.210 nan 0.000 0.528 96 N N 3.434 122.159 118.700 0.040 0.000 2.401 96 N HA -0.032 4.708 4.740 0.000 0.000 0.255 96 N C 0.739 176.260 175.510 0.019 0.000 1.110 96 N CA -0.049 53.020 53.050 0.030 0.000 0.949 96 N CB 0.904 39.407 38.487 0.027 0.000 1.110 96 N HN 0.484 nan 8.380 nan 0.000 0.490 97 E N 2.517 122.726 120.200 0.015 0.000 2.160 97 E HA -0.237 4.114 4.350 0.000 0.000 0.195 97 E C 1.438 178.043 176.600 0.009 0.000 0.991 97 E CA 1.368 57.773 56.400 0.009 0.000 0.810 97 E CB -0.200 29.503 29.700 0.005 0.000 0.742 97 E HN 0.826 nan 8.360 nan 0.000 0.466 98 E N 0.243 120.450 120.200 0.010 0.000 2.130 98 E HA -0.255 4.095 4.350 0.000 0.000 0.196 98 E C 1.853 178.458 176.600 0.009 0.000 0.998 98 E CA 1.759 58.164 56.400 0.009 0.000 0.806 98 E CB -0.046 29.660 29.700 0.010 0.000 0.738 98 E HN 0.506 nan 8.360 nan 0.000 0.459 99 E N -0.194 120.013 120.200 0.011 0.000 2.442 99 E HA 0.056 4.406 4.350 0.000 0.000 0.195 99 E C 0.272 176.878 176.600 0.010 0.000 1.030 99 E CA -0.184 56.222 56.400 0.010 0.000 0.869 99 E CB 0.240 29.947 29.700 0.012 0.000 0.857 99 E HN 0.241 nan 8.360 nan 0.000 0.505 100 L N 3.233 124.462 121.223 0.010 0.000 2.404 100 L HA 0.135 4.475 4.340 0.000 0.000 0.277 100 L C -0.275 176.600 176.870 0.009 0.000 1.184 100 L CA 0.125 54.971 54.840 0.009 0.000 1.013 100 L CB -0.435 41.629 42.059 0.008 0.000 1.318 100 L HN 0.033 nan 8.230 nan 0.000 0.435 101 K N 3.289 123.695 120.400 0.009 0.000 2.522 101 K HA 0.635 4.955 4.320 0.000 0.000 0.275 101 K C -2.981 173.625 176.600 0.010 0.000 1.006 101 K CA -2.160 54.132 56.287 0.009 0.000 0.890 101 K CB 1.176 33.680 32.500 0.007 0.000 1.475 101 K HN -0.092 nan 8.250 nan 0.000 0.441 102 P HA -0.062 nan 4.420 nan 0.000 0.263 102 P C 0.608 177.914 177.300 0.009 0.000 1.168 102 P CA 2.126 65.231 63.100 0.010 0.000 0.759 102 P CB 0.269 31.973 31.700 0.008 0.000 0.782 103 G N 1.915 110.722 108.800 0.011 0.000 2.225 103 G HA2 -0.251 3.710 3.960 0.000 0.000 0.254 103 G HA3 -0.251 3.710 3.960 0.000 0.000 0.254 103 G C 0.483 175.390 174.900 0.011 0.000 0.988 103 G CA 0.039 45.145 45.100 0.011 0.000 0.625 103 G HN 0.868 nan 8.290 nan 0.000 0.527 104 A N 0.458 123.284 122.820 0.011 0.000 2.520 104 A HA 0.576 4.896 4.320 0.000 0.000 0.245 104 A C 0.783 178.374 177.584 0.012 0.000 1.072 104 A CA 0.818 52.861 52.037 0.011 0.000 0.761 104 A CB 0.138 19.145 19.000 0.011 0.000 1.004 104 A HN 0.741 nan 8.150 nan 0.000 0.499 105 R N 1.444 121.951 120.500 0.011 0.000 2.390 105 R HA 0.461 4.801 4.340 0.000 0.000 0.291 105 R C -0.372 175.934 176.300 0.010 0.000 1.070 105 R CA -0.017 56.090 56.100 0.011 0.000 1.014 105 R CB 0.471 30.777 30.300 0.009 0.000 1.007 105 R HN 0.750 nan 8.270 nan 0.000 0.466 106 V N 0.295 120.215 119.914 0.010 0.000 3.102 106 V HA 0.873 4.993 4.120 0.000 0.000 0.312 106 V C -0.878 175.217 176.094 0.002 0.000 1.135 106 V CA -1.187 61.117 62.300 0.007 0.000 1.022 106 V CB 1.903 33.731 31.823 0.008 0.000 1.056 106 V HN 0.844 nan 8.190 nan 0.000 0.436 107 A N 3.165 125.984 122.820 -0.001 0.000 2.287 107 A HA 0.869 5.189 4.320 0.000 0.000 0.317 107 A C -0.684 176.891 177.584 -0.016 0.000 1.220 107 A CA -0.602 51.430 52.037 -0.007 0.000 0.835 107 A CB 0.448 19.446 19.000 -0.004 0.000 1.180 107 A HN 0.929 nan 8.150 nan 0.000 0.500 108 L N 2.910 124.115 121.223 -0.030 0.000 2.322 108 L HA 0.392 4.733 4.340 0.000 0.000 0.281 108 L C 0.638 177.473 176.870 -0.058 0.000 1.014 108 L CA -0.966 53.842 54.840 -0.052 0.000 0.815 108 L CB 1.396 43.406 42.059 -0.081 0.000 1.247 108 L HN 0.814 nan 8.230 nan 0.000 0.421 109 N N 2.247 120.913 118.700 -0.058 0.000 2.353 109 N HA -0.095 4.645 4.740 0.000 0.000 0.248 109 N C 0.459 175.918 175.510 -0.084 0.000 1.240 109 N CA 0.534 53.549 53.050 -0.058 0.000 0.862 109 N CB 1.178 39.635 38.487 -0.052 0.000 1.086 109 N HN 0.746 nan 8.380 nan 0.000 0.453 110 Q N 1.505 121.262 119.800 -0.070 0.000 2.212 110 Q HA -0.112 4.229 4.340 0.000 0.000 0.199 110 Q C 1.147 177.090 176.000 -0.095 0.000 0.950 110 Q CA 1.034 56.789 55.803 -0.081 0.000 0.863 110 Q CB 0.251 28.957 28.738 -0.053 0.000 0.944 110 Q HN 0.618 nan 8.270 nan 0.000 0.465 111 Q N -0.884 118.871 119.800 -0.075 0.000 2.049 111 Q HA -0.077 4.263 4.340 0.000 0.000 0.198 111 Q C 1.919 177.865 176.000 -0.090 0.000 0.971 111 Q CA 2.041 57.804 55.803 -0.067 0.000 0.833 111 Q CB -0.125 28.587 28.738 -0.043 0.000 0.896 111 Q HN 0.467 nan 8.270 nan 0.000 0.434 112 T N -3.186 111.310 114.554 -0.097 0.000 3.001 112 T HA 0.271 4.621 4.350 0.000 0.000 0.251 112 T C 0.824 175.426 174.700 -0.163 0.000 1.040 112 T CA -0.006 62.034 62.100 -0.101 0.000 0.985 112 T CB 0.187 69.017 68.868 -0.063 0.000 1.011 112 T HN 0.227 nan 8.240 nan 0.000 0.509 113 L N -0.511 120.589 121.223 -0.205 0.000 4.625 113 L HA -0.195 4.145 4.340 0.000 0.000 0.428 113 L C 0.975 177.765 176.870 -0.134 0.000 1.129 113 L CA 0.037 54.728 54.840 -0.248 0.000 0.978 113 L CB -2.562 39.186 42.059 -0.518 0.000 2.043 113 L HN 0.586 nan 8.230 nan 0.000 0.847 114 A N 0.611 123.379 122.820 -0.087 0.000 2.531 114 A HA 0.362 4.682 4.320 0.000 0.000 0.236 114 A C 0.487 178.048 177.584 -0.039 0.000 1.062 114 A CA 0.116 52.123 52.037 -0.049 0.000 0.760 114 A CB 0.084 19.061 19.000 -0.038 0.000 0.995 114 A HN 0.287 nan 8.150 nan 0.000 0.501 115 I N 3.197 123.753 120.570 -0.023 0.000 2.452 115 I HA 0.072 4.242 4.170 0.000 0.000 0.287 115 I C 0.713 176.827 176.117 -0.005 0.000 1.079 115 I CA -0.067 61.225 61.300 -0.013 0.000 1.387 115 I CB 1.056 39.053 38.000 -0.004 0.000 1.404 115 I HN 0.451 nan 8.210 nan 0.000 0.522 116 V N 5.555 125.468 119.914 -0.001 0.000 3.085 116 V HA 0.132 4.252 4.120 0.000 0.000 0.245 116 V C 0.363 176.473 176.094 0.026 0.000 1.114 116 V CA 0.647 62.955 62.300 0.013 0.000 1.108 116 V CB -0.135 31.692 31.823 0.006 0.000 0.798 116 V HN 0.786 nan 8.190 nan 0.000 0.471 117 N N -1.384 117.327 118.700 0.017 0.000 2.367 117 N HA 0.467 5.207 4.740 0.000 0.000 0.278 117 N C -1.298 174.220 175.510 0.014 0.000 1.117 117 N CA -0.461 52.601 53.050 0.020 0.000 0.867 117 N CB 3.074 41.569 38.487 0.014 0.000 1.649 117 N HN -0.113 nan 8.380 nan 0.000 0.479 118 V N 2.340 122.264 119.914 0.016 0.000 2.583 118 V HA 0.330 4.451 4.120 0.000 0.000 0.287 118 V C -0.207 175.894 176.094 0.011 0.000 1.051 118 V CA -0.325 61.983 62.300 0.013 0.000 1.010 118 V CB 0.732 32.563 31.823 0.014 0.000 0.988 118 V HN 0.431 nan 8.190 nan 0.000 0.478 119 L N 7.046 128.274 121.223 0.009 0.000 2.334 119 L HA 0.644 4.984 4.340 0.000 0.000 0.270 119 L C -1.638 175.236 176.870 0.007 0.000 1.018 119 L CA -1.900 52.944 54.840 0.007 0.000 0.811 119 L CB 1.035 43.097 42.059 0.006 0.000 1.271 119 L HN 0.474 nan 8.230 nan 0.000 0.443 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.103 63.100 0.006 0.000 0.800 120 P CB 0.000 31.703 31.700 0.005 0.000 0.726