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_F 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 0.833 121.234 120.400 0.002 0.000 2.057 35 K HA -0.078 4.242 4.320 0.000 0.000 0.206 35 K C 1.620 178.222 176.600 0.003 0.000 1.050 35 K CA 2.095 58.383 56.287 0.002 0.000 0.935 35 K CB -0.139 32.362 32.500 0.001 0.000 0.715 35 K HN 0.642 nan 8.250 nan 0.000 0.439 36 Q N 0.357 120.159 119.800 0.003 0.000 2.061 36 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 36 Q C 2.332 178.335 176.000 0.005 0.000 0.984 36 Q CA 1.419 57.224 55.803 0.004 0.000 0.846 36 Q CB -0.110 28.630 28.738 0.004 0.000 0.902 36 Q HN 0.266 nan 8.270 nan 0.000 0.421 37 L N 0.528 121.753 121.223 0.004 0.000 2.042 37 L HA -0.236 4.104 4.340 0.000 0.000 0.210 37 L C 2.177 179.050 176.870 0.005 0.000 1.076 37 L CA 1.408 56.251 54.840 0.005 0.000 0.749 37 L CB -0.269 41.792 42.059 0.004 0.000 0.893 37 L HN 0.242 nan 8.230 nan 0.000 0.432 38 E N -0.421 119.781 120.200 0.003 0.000 2.152 38 E HA -0.190 4.160 4.350 0.000 0.000 0.192 38 E C 1.697 178.300 176.600 0.004 0.000 0.983 38 E CA 1.036 57.437 56.400 0.002 0.000 0.818 38 E CB -0.000 29.700 29.700 0.001 0.000 0.758 38 E HN 0.466 nan 8.360 nan 0.000 0.467 39 D N 0.787 121.190 120.400 0.005 0.000 2.097 39 D HA -0.152 4.488 4.640 0.000 0.000 0.195 39 D C 1.819 178.125 176.300 0.010 0.000 0.989 39 D CA 1.081 55.085 54.000 0.007 0.000 0.827 39 D CB -0.123 40.681 40.800 0.006 0.000 0.966 39 D HN -0.090 nan 8.370 nan 0.000 0.456 40 K N 0.510 120.916 120.400 0.010 0.000 2.103 40 K HA -0.078 4.242 4.320 0.000 0.000 0.207 40 K C 1.856 178.465 176.600 0.015 0.000 1.048 40 K CA 0.560 56.854 56.287 0.013 0.000 0.930 40 K CB -0.347 32.160 32.500 0.011 0.000 0.716 40 K HN -0.028 nan 8.250 nan 0.000 0.444 41 V N 0.605 120.526 119.914 0.011 0.000 2.427 41 V HA -0.190 3.930 4.120 0.000 0.000 0.248 41 V C 2.271 178.372 176.094 0.013 0.000 1.051 41 V CA 2.050 64.356 62.300 0.011 0.000 1.048 41 V CB -0.378 31.449 31.823 0.007 0.000 0.666 41 V HN 0.468 nan 8.190 nan 0.000 0.456 42 E N 0.146 120.353 120.200 0.011 0.000 2.072 42 E HA -0.263 4.087 4.350 0.000 0.000 0.191 42 E C 2.268 178.883 176.600 0.025 0.000 0.985 42 E CA 1.446 57.852 56.400 0.010 0.000 0.801 42 E CB -0.085 29.619 29.700 0.006 0.000 0.750 42 E HN 0.714 nan 8.360 nan 0.000 0.452 43 E N 0.471 120.688 120.200 0.028 0.000 2.017 43 E HA -0.216 4.134 4.350 0.000 0.000 0.193 43 E C 2.239 178.870 176.600 0.051 0.000 0.997 43 E CA 1.247 57.671 56.400 0.040 0.000 0.804 43 E CB -0.150 29.568 29.700 0.030 0.000 0.757 43 E HN 0.328 nan 8.360 nan 0.000 0.448 44 L N 0.699 121.947 121.223 0.041 0.000 2.191 44 L HA -0.169 4.171 4.340 0.000 0.000 0.212 44 L C 2.628 179.531 176.870 0.056 0.000 1.103 44 L CA 0.563 55.430 54.840 0.046 0.000 0.769 44 L CB -0.257 41.822 42.059 0.034 0.000 0.908 44 L HN 0.268 nan 8.230 nan 0.000 0.438 45 L N -1.313 119.938 121.223 0.046 0.000 2.109 45 L HA -0.173 4.167 4.340 0.000 0.000 0.207 45 L C 2.817 179.733 176.870 0.077 0.000 1.086 45 L CA 1.006 55.873 54.840 0.045 0.000 0.760 45 L CB -0.296 41.771 42.059 0.013 0.000 0.910 45 L HN 0.210 nan 8.230 nan 0.000 0.437 46 S N -0.052 115.701 115.700 0.089 0.000 2.356 46 S HA -0.256 4.214 4.470 0.000 0.000 0.223 46 S C 2.075 176.833 174.600 0.264 0.000 1.032 46 S CA 1.714 60.011 58.200 0.161 0.000 1.005 46 S CB -0.055 63.243 63.200 0.163 0.000 0.867 46 S HN 0.302 nan 8.310 nan 0.000 0.449 47 K N 1.344 121.858 120.400 0.190 0.000 2.032 47 K HA -0.165 4.155 4.320 0.000 0.000 0.209 47 K C 2.276 178.967 176.600 0.152 0.000 1.048 47 K CA 1.704 58.096 56.287 0.174 0.000 0.927 47 K CB -0.465 32.094 32.500 0.099 0.000 0.712 47 K HN 0.435 nan 8.250 nan 0.000 0.441 48 N N -0.157 118.614 118.700 0.117 0.000 2.061 48 N HA -0.252 4.488 4.740 0.000 0.000 0.193 48 N C 1.916 177.486 175.510 0.101 0.000 1.030 48 N CA 1.678 54.784 53.050 0.094 0.000 0.856 48 N CB -0.263 38.273 38.487 0.080 0.000 1.023 48 N HN 0.300 nan 8.380 nan 0.000 0.424 49 Y N 1.277 121.552 120.300 -0.042 0.000 2.128 49 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 49 Y C 2.246 178.043 175.900 -0.172 0.000 1.154 49 Y CA 2.165 60.183 58.100 -0.136 0.000 1.149 49 Y CB -0.900 37.420 38.460 -0.233 0.000 0.976 49 Y HN 0.284 nan 8.280 nan 0.000 0.505 50 H N -0.746 118.311 119.070 -0.022 0.000 2.353 50 H HA -0.140 4.416 4.556 0.000 0.000 0.300 50 H C 2.277 177.542 175.328 -0.104 0.000 1.090 50 H CA 1.965 57.948 56.048 -0.109 0.000 1.327 50 H CB -0.384 29.372 29.762 -0.009 0.000 1.383 50 H HN 0.306 nan 8.280 nan 0.000 0.508 51 L N 0.366 121.620 121.223 0.052 0.000 2.046 51 L HA -0.177 4.163 4.340 0.000 0.000 0.208 51 L C 2.265 179.124 176.870 -0.019 0.000 1.077 51 L CA 1.371 56.226 54.840 0.024 0.000 0.747 51 L CB -0.278 41.807 42.059 0.044 0.000 0.896 51 L HN 0.385 nan 8.230 nan 0.000 0.432 52 E N -0.110 120.055 120.200 -0.058 0.000 2.051 52 E HA -0.201 4.149 4.350 0.000 0.000 0.192 52 E C 1.947 178.473 176.600 -0.123 0.000 0.991 52 E CA 1.139 57.493 56.400 -0.076 0.000 0.799 52 E CB -0.132 29.522 29.700 -0.076 0.000 0.748 52 E HN 0.481 nan 8.360 nan 0.000 0.449 53 N N 1.027 119.589 118.700 -0.231 0.000 2.104 53 N HA -0.200 4.540 4.740 0.000 0.000 0.190 53 N C 1.733 177.184 175.510 -0.100 0.000 1.024 53 N CA 0.979 53.903 53.050 -0.210 0.000 0.853 53 N CB -0.281 38.010 38.487 -0.326 0.000 1.008 53 N HN 0.274 nan 8.380 nan 0.000 0.424 54 E N 0.585 120.746 120.200 -0.065 0.000 2.085 54 E HA -0.115 4.235 4.350 0.000 0.000 0.194 54 E C 1.777 178.367 176.600 -0.018 0.000 0.994 54 E CA 0.870 57.255 56.400 -0.027 0.000 0.801 54 E CB 0.182 29.878 29.700 -0.006 0.000 0.743 54 E HN 0.027 nan 8.360 nan 0.000 0.453 55 V N 0.912 120.819 119.914 -0.012 0.000 2.427 55 V HA -0.234 3.886 4.120 0.000 0.000 0.248 55 V C 2.334 178.429 176.094 0.001 0.000 1.051 55 V CA 1.645 63.952 62.300 0.011 0.000 1.048 55 V CB -0.595 31.254 31.823 0.043 0.000 0.666 55 V HN 0.412 nan 8.190 nan 0.000 0.456 56 A N -0.040 122.767 122.820 -0.022 0.000 1.902 56 A HA -0.214 4.106 4.320 0.000 0.000 0.217 56 A C 2.388 179.959 177.584 -0.022 0.000 1.181 56 A CA 1.737 53.759 52.037 -0.026 0.000 0.623 56 A CB -0.475 18.498 19.000 -0.045 0.000 0.818 56 A HN 0.480 nan 8.150 nan 0.000 0.443 57 R N -0.574 119.910 120.500 -0.026 0.000 2.080 57 R HA -0.094 4.246 4.340 0.000 0.000 0.236 57 R C 2.095 178.386 176.300 -0.015 0.000 1.137 57 R CA 1.644 57.731 56.100 -0.021 0.000 0.943 57 R CB -0.650 29.637 30.300 -0.021 0.000 0.846 57 R HN 0.515 nan 8.270 nan 0.000 0.431 58 L N 0.183 121.399 121.223 -0.011 0.000 2.127 58 L HA -0.202 4.138 4.340 0.000 0.000 0.211 58 L C 2.273 179.139 176.870 -0.006 0.000 1.089 58 L CA 1.462 56.296 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 0.190 nan 8.230 nan 0.000 0.434 59 R N -0.681 119.818 120.500 -0.000 0.000 2.300 59 R HA 0.062 4.402 4.340 0.000 0.000 0.199 59 R C 1.107 177.405 176.300 -0.004 0.000 0.920 59 R CA 0.088 56.190 56.100 0.004 0.000 1.046 59 R CB 0.244 30.554 30.300 0.017 0.000 0.984 59 R HN 0.299 nan 8.270 nan 0.000 0.493 60 S N 0.571 116.266 115.700 -0.009 0.000 2.603 60 S HA 0.423 4.893 4.470 0.000 0.000 0.268 60 S C 0.398 174.991 174.600 -0.011 0.000 1.317 60 S CA -0.704 57.490 58.200 -0.011 0.000 1.012 60 S CB 1.363 64.555 63.200 -0.013 0.000 0.926 60 S HN 0.212 nan 8.310 nan 0.000 0.539 61 A N 2.847 125.661 122.820 -0.010 0.000 2.425 61 A HA 0.557 4.877 4.320 0.000 0.000 0.242 61 A C -1.834 175.744 177.584 -0.011 0.000 1.077 61 A CA -1.228 50.803 52.037 -0.010 0.000 0.781 61 A CB -0.839 18.156 19.000 -0.008 0.000 1.020 61 A HN 0.847 nan 8.150 nan 0.000 0.494 62 P HA 0.499 nan 4.420 nan 0.000 0.279 62 P C -1.171 176.120 177.300 -0.016 0.000 1.239 62 P CA 0.003 63.096 63.100 -0.012 0.000 0.789 62 P CB 0.777 32.470 31.700 -0.011 0.000 0.933 63 L N 2.090 123.304 121.223 -0.016 0.000 2.370 63 L HA 0.436 4.776 4.340 0.000 0.000 0.266 63 L C -0.062 176.796 176.870 -0.020 0.000 1.002 63 L CA -1.364 53.464 54.840 -0.020 0.000 0.818 63 L CB 1.939 43.989 42.059 -0.016 0.000 1.325 63 L HN 0.225 nan 8.230 nan 0.000 0.418 64 L N 2.334 123.540 121.223 -0.029 0.000 2.326 64 L HA 0.442 4.782 4.340 0.000 0.000 0.278 64 L C -0.266 176.594 176.870 -0.018 0.000 1.092 64 L CA 0.041 54.866 54.840 -0.026 0.000 0.810 64 L CB 1.612 43.645 42.059 -0.044 0.000 1.153 64 L HN 0.246 nan 8.230 nan 0.000 0.439 65 V N 4.641 124.552 119.914 -0.006 0.000 2.607 65 V HA 0.816 4.936 4.120 0.000 0.000 0.289 65 V C 0.687 176.786 176.094 0.009 0.000 1.053 65 V CA 0.244 62.545 62.300 0.001 0.000 0.996 65 V CB 0.779 32.605 31.823 0.005 0.000 0.995 65 V HN 0.988 nan 8.190 nan 0.000 0.476 66 G N 2.681 111.488 108.800 0.013 0.000 2.721 66 G HA2 0.659 4.619 3.960 0.000 0.000 0.296 66 G HA3 0.659 4.619 3.960 0.000 0.000 0.296 66 G C -1.836 173.079 174.900 0.025 0.000 1.383 66 G CA -0.513 44.603 45.100 0.026 0.000 0.788 66 G HN 0.541 nan 8.290 nan 0.000 0.500 67 V N 0.317 120.251 119.914 0.032 0.000 2.531 67 V HA 0.416 4.536 4.120 0.000 0.000 0.301 67 V C 0.195 176.307 176.094 0.030 0.000 1.034 67 V CA -0.730 61.586 62.300 0.026 0.000 0.865 67 V CB 1.562 33.399 31.823 0.024 0.000 0.995 67 V HN 0.634 nan 8.190 nan 0.000 0.424 68 V N 3.629 123.558 119.914 0.024 0.000 2.673 68 V HA 0.092 4.213 4.120 0.000 0.000 0.303 68 V C 1.353 177.460 176.094 0.023 0.000 1.046 68 V CA 1.312 63.626 62.300 0.025 0.000 1.126 68 V CB 1.331 33.166 31.823 0.019 0.000 0.934 68 V HN 1.094 nan 8.190 nan 0.000 0.487 69 S N 2.632 118.346 115.700 0.025 0.000 2.591 69 S HA 0.164 4.634 4.470 0.000 0.000 0.235 69 S C 0.230 174.839 174.600 0.014 0.000 1.074 69 S CA 0.701 58.912 58.200 0.019 0.000 0.925 69 S CB 0.161 63.372 63.200 0.019 0.000 0.818 69 S HN 1.062 nan 8.310 nan 0.000 0.535 70 D N -0.780 119.629 120.400 0.015 0.000 2.710 70 D HA 0.380 5.020 4.640 0.000 0.000 0.276 70 D C -1.250 175.057 176.300 0.013 0.000 1.267 70 D CA -0.753 53.254 54.000 0.011 0.000 0.772 70 D CB 0.436 41.241 40.800 0.008 0.000 1.299 70 D HN 0.138 nan 8.370 nan 0.000 0.421 71 I N 0.478 121.054 120.570 0.009 0.000 2.433 71 I HA 0.379 4.549 4.170 0.000 0.000 0.292 71 I C -0.472 175.649 176.117 0.006 0.000 1.001 71 I CA -0.821 60.484 61.300 0.008 0.000 1.119 71 I CB 1.405 39.409 38.000 0.007 0.000 1.289 71 I HN 0.399 nan 8.210 nan 0.000 0.438 72 L N 3.683 124.909 121.223 0.006 0.000 2.343 72 L HA 0.383 4.723 4.340 0.000 0.000 0.275 72 L C 1.758 178.630 176.870 0.003 0.000 1.056 72 L CA -0.260 54.583 54.840 0.005 0.000 0.804 72 L CB 1.319 43.382 42.059 0.006 0.000 1.203 72 L HN 0.847 nan 8.230 nan 0.000 0.440 73 E N 1.634 121.835 120.200 0.002 0.000 2.136 73 E HA -0.298 4.053 4.350 0.000 0.000 0.208 73 E C 1.218 177.818 176.600 -0.000 0.000 1.035 73 E CA 2.099 58.499 56.400 0.000 0.000 0.838 73 E CB -0.933 28.767 29.700 0.000 0.000 0.748 73 E HN 0.904 nan 8.360 nan 0.000 0.459 74 D N -1.479 118.920 120.400 -0.000 0.000 2.378 74 D HA 0.217 4.857 4.640 0.000 0.000 0.227 74 D C 1.463 177.761 176.300 -0.003 0.000 1.012 74 D CA 1.052 55.051 54.000 -0.002 0.000 0.905 74 D CB -0.359 40.440 40.800 -0.001 0.000 0.895 74 D HN 1.108 nan 8.370 nan 0.000 0.532 75 G N 0.433 109.232 108.800 -0.002 0.000 2.179 75 G HA2 -0.333 3.628 3.960 0.000 0.000 0.260 75 G HA3 -0.333 3.628 3.960 0.000 0.000 0.260 75 G C 0.293 175.192 174.900 -0.002 0.000 0.977 75 G CA -0.004 45.094 45.100 -0.004 0.000 0.641 75 G HN 0.470 nan 8.290 nan 0.000 0.533 76 R N -0.612 119.889 120.500 0.002 0.000 2.560 76 R HA 0.609 4.949 4.340 0.000 0.000 0.270 76 R C -0.041 176.267 176.300 0.013 0.000 1.074 76 R CA -0.333 55.771 56.100 0.007 0.000 1.140 76 R CB 1.389 31.696 30.300 0.011 0.000 1.073 76 R HN 0.116 nan 8.270 nan 0.000 0.527 77 V N 1.860 121.785 119.914 0.019 0.000 2.604 77 V HA 0.268 4.388 4.120 0.000 0.000 0.305 77 V C -0.256 175.862 176.094 0.039 0.000 1.043 77 V CA -0.975 61.340 62.300 0.024 0.000 0.888 77 V CB 2.047 33.882 31.823 0.021 0.000 0.995 77 V HN 0.429 nan 8.190 nan 0.000 0.429 78 V N 5.154 125.090 119.914 0.037 0.000 2.432 78 V HA 0.453 4.573 4.120 0.000 0.000 0.271 78 V C 0.052 176.180 176.094 0.057 0.000 1.046 78 V CA -0.255 62.075 62.300 0.049 0.000 0.945 78 V CB 1.418 33.259 31.823 0.029 0.000 0.992 78 V HN 0.759 nan 8.190 nan 0.000 0.471 79 V N 2.434 122.404 119.914 0.093 0.000 2.680 79 V HA 0.645 4.765 4.120 0.000 0.000 0.309 79 V C -0.425 175.745 176.094 0.126 0.000 1.052 79 V CA -1.186 61.170 62.300 0.094 0.000 0.908 79 V CB 1.745 33.623 31.823 0.092 0.000 1.001 79 V HN 0.787 nan 8.190 nan 0.000 0.431 80 K N 3.176 123.630 120.400 0.090 0.000 2.262 80 K HA 0.502 4.822 4.320 0.000 0.000 0.282 80 K C 0.396 177.065 176.600 0.115 0.000 1.066 80 K CA -0.076 56.269 56.287 0.097 0.000 0.901 80 K CB 0.982 33.513 32.500 0.051 0.000 1.089 80 K HN 1.119 nan 8.250 nan 0.000 0.476 81 S N 2.141 117.948 115.700 0.179 0.000 2.584 81 S HA 0.014 4.484 4.470 0.000 0.000 0.273 81 S C 1.177 175.832 174.600 0.091 0.000 1.311 81 S CA -0.263 58.015 58.200 0.131 0.000 1.034 81 S CB 1.568 64.866 63.200 0.163 0.000 0.939 81 S HN 0.695 nan 8.310 nan 0.000 0.513 82 S N 0.783 116.516 115.700 0.055 0.000 2.469 82 S HA -0.157 4.313 4.470 0.000 0.000 0.238 82 S C 1.749 176.376 174.600 0.046 0.000 0.998 82 S CA 1.166 59.390 58.200 0.041 0.000 0.957 82 S CB -1.544 61.672 63.200 0.025 0.000 0.764 82 S HN 1.084 nan 8.310 nan 0.000 0.514 83 T N -2.351 112.240 114.554 0.061 0.000 3.155 83 T HA 0.406 4.756 4.350 0.000 0.000 0.264 83 T C 1.571 176.316 174.700 0.076 0.000 1.160 83 T CA 1.183 63.323 62.100 0.067 0.000 1.075 83 T CB -0.586 68.329 68.868 0.079 0.000 0.921 83 T HN 1.044 nan 8.240 nan 0.000 0.533 84 G N 1.354 110.199 108.800 0.076 0.000 3.047 84 G HA2 -0.120 3.840 3.960 0.000 0.000 0.203 84 G HA3 -0.120 3.840 3.960 0.000 0.000 0.203 84 G C -2.372 172.553 174.900 0.041 0.000 1.444 84 G CA -0.323 44.807 45.100 0.051 0.000 1.020 84 G HN 0.663 nan 8.290 nan 0.000 0.563 85 P HA 0.474 nan 4.420 nan 0.000 0.274 85 P C -0.494 176.737 177.300 -0.115 0.000 1.256 85 P CA 0.033 63.072 63.100 -0.101 0.000 0.795 85 P CB 0.545 32.096 31.700 -0.249 0.000 1.038 86 K N 0.469 120.687 120.400 -0.304 0.000 2.156 86 K HA 0.638 4.958 4.320 0.000 0.000 0.254 86 K C -0.783 175.526 176.600 -0.485 0.000 0.950 86 K CA -0.327 55.844 56.287 -0.193 0.000 0.849 86 K CB 1.058 33.498 32.500 -0.099 0.000 1.100 86 K HN 0.326 nan 8.250 nan 0.000 0.434 87 F N -0.098 119.851 119.950 -0.002 0.000 2.613 87 F HA 0.339 4.866 4.527 -0.000 0.000 0.314 87 F C -0.441 175.357 175.800 -0.003 0.000 1.075 87 F CA -1.126 56.872 58.000 -0.002 0.000 0.945 87 F CB 1.648 40.647 39.000 -0.002 0.000 1.310 87 F HN 0.026 nan 8.300 nan 0.000 0.467 88 V N 3.355 123.388 119.914 0.198 0.000 2.370 88 V HA 0.674 4.794 4.120 0.000 0.000 0.283 88 V C -0.516 175.647 176.094 0.115 0.000 1.023 88 V CA -0.633 61.736 62.300 0.115 0.000 0.857 88 V CB 1.261 33.122 31.823 0.064 0.000 0.985 88 V HN 0.638 nan 8.190 nan 0.000 0.443 89 V N 2.429 122.389 119.914 0.077 0.000 3.102 89 V HA 0.725 4.846 4.120 0.000 0.000 0.312 89 V C -0.279 175.825 176.094 0.017 0.000 1.135 89 V CA -0.885 61.440 62.300 0.043 0.000 1.022 89 V CB 2.263 34.100 31.823 0.024 0.000 1.056 89 V HN 0.640 nan 8.190 nan 0.000 0.436 90 N N 0.752 119.453 118.700 0.000 0.000 2.364 90 N HA 0.672 5.412 4.740 0.000 0.000 0.264 90 N C -0.273 175.228 175.510 -0.015 0.000 1.263 90 N CA 0.560 53.604 53.050 -0.010 0.000 0.959 90 N CB 1.627 40.104 38.487 -0.017 0.000 1.204 90 N HN 1.193 nan 8.380 nan 0.000 0.550 91 T N -3.156 111.384 114.554 -0.024 0.000 2.900 91 T HA 0.355 4.705 4.350 0.000 0.000 0.303 91 T C -0.161 174.513 174.700 -0.044 0.000 1.142 91 T CA -0.874 61.210 62.100 -0.026 0.000 1.007 91 T CB 1.166 70.021 68.868 -0.022 0.000 1.156 91 T HN 0.313 nan 8.240 nan 0.000 0.490 92 S N 0.687 116.365 115.700 -0.037 0.000 2.572 92 S HA 0.062 4.532 4.470 0.000 0.000 0.279 92 S C 1.497 176.016 174.600 -0.136 0.000 1.341 92 S CA -0.058 58.104 58.200 -0.064 0.000 1.043 92 S CB 0.435 63.644 63.200 0.014 0.000 0.887 92 S HN 0.905 nan 8.310 nan 0.000 0.516 93 Q N 2.611 122.227 119.800 -0.307 0.000 2.488 93 Q HA -0.070 4.270 4.340 0.000 0.000 0.211 93 Q C -0.250 175.528 176.000 -0.370 0.000 0.967 93 Q CA 1.232 56.809 55.803 -0.378 0.000 0.926 93 Q CB -0.291 28.149 28.738 -0.497 0.000 0.992 93 Q HN 0.897 nan 8.270 nan 0.000 0.506 94 Y N 0.518 120.816 120.300 -0.003 0.000 2.658 94 Y HA 0.430 4.980 4.550 0.000 0.000 0.276 94 Y C 0.236 176.134 175.900 -0.003 0.000 1.167 94 Y CA -1.010 57.088 58.100 -0.003 0.000 1.230 94 Y CB 0.288 38.745 38.460 -0.004 0.000 1.144 94 Y HN 0.032 nan 8.280 nan 0.000 0.529 95 I N 0.959 121.579 120.570 0.084 0.000 2.532 95 I HA 0.057 4.227 4.170 0.000 0.000 0.292 95 I C 0.544 176.689 176.117 0.047 0.000 1.014 95 I CA -0.337 60.998 61.300 0.058 0.000 1.340 95 I CB 0.934 38.950 38.000 0.026 0.000 1.422 95 I HN 0.227 nan 8.210 nan 0.000 0.528 96 N N 3.488 122.212 118.700 0.041 0.000 2.401 96 N HA -0.032 4.708 4.740 0.000 0.000 0.255 96 N C 0.736 176.257 175.510 0.020 0.000 1.110 96 N CA -0.048 53.020 53.050 0.030 0.000 0.949 96 N CB 0.905 39.408 38.487 0.027 0.000 1.110 96 N HN 0.486 nan 8.380 nan 0.000 0.490 97 E N 2.512 122.721 120.200 0.015 0.000 2.160 97 E HA -0.233 4.117 4.350 0.000 0.000 0.195 97 E C 1.436 178.042 176.600 0.009 0.000 0.991 97 E CA 1.336 57.741 56.400 0.009 0.000 0.810 97 E CB -0.193 29.510 29.700 0.005 0.000 0.742 97 E HN 0.825 nan 8.360 nan 0.000 0.466 98 E N 0.241 120.448 120.200 0.011 0.000 2.130 98 E HA -0.254 4.096 4.350 0.000 0.000 0.196 98 E C 1.848 178.453 176.600 0.009 0.000 0.998 98 E CA 1.736 58.142 56.400 0.009 0.000 0.806 98 E CB -0.041 29.665 29.700 0.010 0.000 0.738 98 E HN 0.507 nan 8.360 nan 0.000 0.459 99 E N -0.190 120.017 120.200 0.011 0.000 2.442 99 E HA 0.055 4.405 4.350 0.000 0.000 0.195 99 E C 0.269 176.875 176.600 0.010 0.000 1.030 99 E CA -0.179 56.228 56.400 0.011 0.000 0.869 99 E CB 0.242 29.950 29.700 0.012 0.000 0.857 99 E HN 0.240 nan 8.360 nan 0.000 0.505 100 L N 3.222 124.451 121.223 0.010 0.000 2.404 100 L HA 0.137 4.477 4.340 0.000 0.000 0.277 100 L C -0.286 176.589 176.870 0.009 0.000 1.184 100 L CA 0.116 54.962 54.840 0.010 0.000 1.013 100 L CB -0.414 41.650 42.059 0.008 0.000 1.318 100 L HN 0.032 nan 8.230 nan 0.000 0.435 101 K N 3.368 123.774 120.400 0.009 0.000 2.548 101 K HA 0.625 4.945 4.320 0.000 0.000 0.282 101 K C -2.986 173.620 176.600 0.010 0.000 1.006 101 K CA -2.126 54.167 56.287 0.009 0.000 0.892 101 K CB 1.165 33.669 32.500 0.007 0.000 1.499 101 K HN -0.088 nan 8.250 nan 0.000 0.433 102 P HA -0.068 nan 4.420 nan 0.000 0.263 102 P C 0.630 177.935 177.300 0.009 0.000 1.168 102 P CA 2.172 65.278 63.100 0.010 0.000 0.759 102 P CB 0.255 31.960 31.700 0.008 0.000 0.782 103 G N 1.862 110.669 108.800 0.011 0.000 2.225 103 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 103 G HA3 -0.252 3.708 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 0.048 45.154 45.100 0.010 0.000 0.625 103 G HN 0.871 nan 8.290 nan 0.000 0.527 104 A N 0.467 123.294 122.820 0.011 0.000 2.520 104 A HA 0.580 4.900 4.320 0.000 0.000 0.245 104 A C 0.782 178.373 177.584 0.012 0.000 1.072 104 A CA 0.800 52.844 52.037 0.011 0.000 0.761 104 A CB 0.142 19.149 19.000 0.011 0.000 1.004 104 A HN 0.736 nan 8.150 nan 0.000 0.499 105 R N 1.421 121.928 120.500 0.011 0.000 2.438 105 R HA 0.460 4.800 4.340 0.000 0.000 0.287 105 R C -0.377 175.929 176.300 0.010 0.000 1.077 105 R CA -0.010 56.097 56.100 0.011 0.000 1.034 105 R CB 0.468 30.774 30.300 0.009 0.000 0.993 105 R HN 0.745 nan 8.270 nan 0.000 0.459 106 V N 0.273 120.194 119.914 0.010 0.000 3.102 106 V HA 0.872 4.992 4.120 0.000 0.000 0.312 106 V C -0.881 175.214 176.094 0.003 0.000 1.135 106 V CA -1.192 61.113 62.300 0.008 0.000 1.022 106 V CB 1.902 33.730 31.823 0.009 0.000 1.056 106 V HN 0.845 nan 8.190 nan 0.000 0.436 107 A N 3.171 125.990 122.820 -0.001 0.000 2.287 107 A HA 0.871 5.191 4.320 0.000 0.000 0.317 107 A C -0.696 176.879 177.584 -0.015 0.000 1.220 107 A CA -0.604 51.429 52.037 -0.007 0.000 0.835 107 A CB 0.488 19.486 19.000 -0.003 0.000 1.180 107 A HN 0.930 nan 8.150 nan 0.000 0.500 108 L N 2.919 124.124 121.223 -0.029 0.000 2.322 108 L HA 0.388 4.728 4.340 0.000 0.000 0.281 108 L C 0.633 177.469 176.870 -0.056 0.000 1.014 108 L CA -0.960 53.850 54.840 -0.050 0.000 0.815 108 L CB 1.394 43.406 42.059 -0.078 0.000 1.247 108 L HN 0.813 nan 8.230 nan 0.000 0.421 109 N N 2.283 120.950 118.700 -0.056 0.000 2.353 109 N HA -0.097 4.643 4.740 0.000 0.000 0.248 109 N C 0.459 175.919 175.510 -0.083 0.000 1.240 109 N CA 0.553 53.569 53.050 -0.057 0.000 0.862 109 N CB 1.170 39.626 38.487 -0.051 0.000 1.086 109 N HN 0.746 nan 8.380 nan 0.000 0.453 110 Q N 1.564 121.322 119.800 -0.070 0.000 2.212 110 Q HA -0.108 4.232 4.340 0.000 0.000 0.199 110 Q C 1.131 177.073 176.000 -0.096 0.000 0.950 110 Q CA 1.013 56.767 55.803 -0.081 0.000 0.863 110 Q CB 0.256 28.962 28.738 -0.053 0.000 0.944 110 Q HN 0.617 nan 8.270 nan 0.000 0.465 111 Q N -0.874 118.880 119.800 -0.076 0.000 2.049 111 Q HA -0.075 4.265 4.340 0.000 0.000 0.198 111 Q C 1.930 177.875 176.000 -0.092 0.000 0.971 111 Q CA 2.034 57.796 55.803 -0.068 0.000 0.833 111 Q CB -0.144 28.568 28.738 -0.044 0.000 0.896 111 Q HN 0.464 nan 8.270 nan 0.000 0.434 112 T N -3.079 111.417 114.554 -0.098 0.000 3.022 112 T HA 0.260 4.610 4.350 0.000 0.000 0.250 112 T C 0.823 175.424 174.700 -0.164 0.000 1.060 112 T CA -0.011 62.028 62.100 -0.103 0.000 1.013 112 T CB 0.158 68.987 68.868 -0.064 0.000 0.982 112 T HN 0.231 nan 8.240 nan 0.000 0.508 113 L N -0.485 120.614 121.223 -0.205 0.000 4.625 113 L HA -0.196 4.144 4.340 0.000 0.000 0.428 113 L C 0.966 177.756 176.870 -0.133 0.000 1.129 113 L CA 0.026 54.718 54.840 -0.247 0.000 0.978 113 L CB -2.575 39.172 42.059 -0.519 0.000 2.043 113 L HN 0.586 nan 8.230 nan 0.000 0.847 114 A N 0.592 123.360 122.820 -0.087 0.000 2.531 114 A HA 0.368 4.688 4.320 0.000 0.000 0.236 114 A C 0.479 178.039 177.584 -0.039 0.000 1.062 114 A CA 0.116 52.124 52.037 -0.049 0.000 0.760 114 A CB 0.090 19.067 19.000 -0.039 0.000 0.995 114 A HN 0.290 nan 8.150 nan 0.000 0.501 115 I N 3.213 123.770 120.570 -0.023 0.000 2.396 115 I HA 0.081 4.251 4.170 0.000 0.000 0.289 115 I C 0.694 176.808 176.117 -0.005 0.000 1.056 115 I CA -0.073 61.220 61.300 -0.012 0.000 1.365 115 I CB 1.118 39.115 38.000 -0.004 0.000 1.407 115 I HN 0.451 nan 8.210 nan 0.000 0.509 116 V N 5.534 125.448 119.914 -0.000 0.000 3.212 116 V HA 0.140 4.260 4.120 0.000 0.000 0.244 116 V C 0.354 176.464 176.094 0.026 0.000 1.151 116 V CA 0.626 62.934 62.300 0.014 0.000 1.119 116 V CB -0.120 31.707 31.823 0.007 0.000 0.838 116 V HN 0.786 nan 8.190 nan 0.000 0.470 117 N N -1.441 117.270 118.700 0.018 0.000 2.367 117 N HA 0.474 5.215 4.740 0.000 0.000 0.278 117 N C -1.309 174.210 175.510 0.015 0.000 1.117 117 N CA -0.480 52.582 53.050 0.020 0.000 0.867 117 N CB 3.074 41.570 38.487 0.014 0.000 1.649 117 N HN -0.116 nan 8.380 nan 0.000 0.479 118 V N 2.238 122.162 119.914 0.017 0.000 2.583 118 V HA 0.338 4.458 4.120 0.000 0.000 0.287 118 V C -0.211 175.890 176.094 0.011 0.000 1.051 118 V CA -0.351 61.957 62.300 0.013 0.000 1.010 118 V CB 0.742 32.573 31.823 0.014 0.000 0.988 118 V HN 0.428 nan 8.190 nan 0.000 0.478 119 L N 6.904 128.132 121.223 0.009 0.000 2.334 119 L HA 0.643 4.983 4.340 0.000 0.000 0.270 119 L C -1.635 175.240 176.870 0.007 0.000 1.018 119 L CA -1.892 52.953 54.840 0.007 0.000 0.811 119 L CB 0.981 43.044 42.059 0.006 0.000 1.271 119 L HN 0.476 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