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 2wg5_1_H DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSPPL 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 0.000 176.300 176.300 -0.000 0.000 1.140 34 M CA 0.000 55.300 55.300 0.000 0.000 0.988 34 M CB 0.000 32.600 32.600 0.000 0.000 1.302 35 K N 1.535 121.935 120.400 -0.001 0.000 2.362 35 K HA 0.081 4.401 4.320 -0.000 0.000 0.200 35 K C 2.091 178.691 176.600 -0.001 0.000 1.046 35 K CA 1.568 57.855 56.287 -0.001 0.000 0.952 35 K CB -1.457 31.042 32.500 -0.002 0.000 0.753 35 K HN 0.751 nan 8.250 nan 0.000 0.466 36 Q N 0.772 120.572 119.800 -0.000 0.000 2.234 36 Q HA -0.000 4.340 4.340 -0.000 0.000 0.206 36 Q C 2.072 178.072 176.000 0.001 0.000 0.980 36 Q CA 1.878 57.682 55.803 0.000 0.000 0.869 36 Q CB -0.797 27.941 28.738 0.000 0.000 0.912 36 Q HN 0.545 nan 8.270 nan 0.000 0.436 37 L N -0.826 120.398 121.223 0.001 0.000 2.270 37 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 37 L C 2.386 179.257 176.870 0.002 0.000 1.104 37 L CA 1.085 55.926 54.840 0.002 0.000 0.804 37 L CB -0.152 41.908 42.059 0.002 0.000 0.937 37 L HN 0.506 nan 8.230 nan 0.000 0.450 38 E N 0.220 120.420 120.200 0.000 0.000 2.107 38 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 38 E C 1.540 178.140 176.600 -0.001 0.000 0.982 38 E CA 1.090 57.490 56.400 -0.001 0.000 0.809 38 E CB 0.154 29.853 29.700 -0.002 0.000 0.756 38 E HN 0.385 nan 8.360 nan 0.000 0.459 39 D N 0.383 120.783 120.400 -0.001 0.000 2.117 39 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 39 D C 1.791 178.092 176.300 0.001 0.000 0.982 39 D CA 1.000 54.999 54.000 -0.001 0.000 0.828 39 D CB -0.062 40.738 40.800 -0.001 0.000 0.967 39 D HN -0.083 nan 8.370 nan 0.000 0.464 40 K N 0.607 121.008 120.400 0.003 0.000 2.057 40 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 40 K C 1.885 178.489 176.600 0.007 0.000 1.050 40 K CA 0.559 56.849 56.287 0.005 0.000 0.935 40 K CB -0.434 32.069 32.500 0.005 0.000 0.715 40 K HN -0.058 nan 8.250 nan 0.000 0.439 41 V N 1.122 121.039 119.914 0.006 0.000 2.332 41 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 41 V C 2.357 178.456 176.094 0.008 0.000 1.055 41 V CA 2.298 64.603 62.300 0.008 0.000 1.038 41 V CB -0.485 31.341 31.823 0.005 0.000 0.651 41 V HN 0.526 nan 8.190 nan 0.000 0.450 42 E N 0.086 120.288 120.200 0.003 0.000 2.072 42 E HA -0.273 4.077 4.350 -0.000 0.000 0.191 42 E C 2.267 178.871 176.600 0.007 0.000 0.985 42 E CA 1.459 57.859 56.400 0.000 0.000 0.801 42 E CB -0.167 29.529 29.700 -0.006 0.000 0.750 42 E HN 0.717 nan 8.360 nan 0.000 0.452 43 E N 0.349 120.554 120.200 0.008 0.000 2.085 43 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 43 E C 2.161 178.775 176.600 0.024 0.000 0.994 43 E CA 1.186 57.593 56.400 0.012 0.000 0.801 43 E CB -0.048 29.657 29.700 0.008 0.000 0.743 43 E HN 0.369 nan 8.360 nan 0.000 0.453 44 L N 0.454 121.692 121.223 0.025 0.000 2.179 44 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 44 L C 2.536 179.435 176.870 0.050 0.000 1.096 44 L CA 0.294 55.155 54.840 0.034 0.000 0.779 44 L CB -0.150 41.926 42.059 0.028 0.000 0.922 44 L HN 0.227 nan 8.230 nan 0.000 0.443 45 L N -1.104 120.145 121.223 0.044 0.000 2.093 45 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 45 L C 2.821 179.746 176.870 0.090 0.000 1.085 45 L CA 1.101 55.974 54.840 0.056 0.000 0.755 45 L CB -0.324 41.751 42.059 0.027 0.000 0.904 45 L HN 0.224 nan 8.230 nan 0.000 0.435 46 S N -0.023 115.720 115.700 0.071 0.000 2.356 46 S HA -0.253 4.217 4.470 -0.000 0.000 0.223 46 S C 2.038 176.731 174.600 0.155 0.000 1.032 46 S CA 1.826 60.089 58.200 0.105 0.000 1.005 46 S CB -0.026 63.208 63.200 0.057 0.000 0.867 46 S HN 0.238 nan 8.310 nan 0.000 0.449 47 K N 2.162 122.624 120.400 0.104 0.000 2.063 47 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 47 K C 2.141 178.832 176.600 0.152 0.000 1.048 47 K CA 1.785 58.138 56.287 0.111 0.000 0.928 47 K CB -0.614 31.925 32.500 0.064 0.000 0.713 47 K HN 0.450 nan 8.250 nan 0.000 0.442 48 N N -0.611 118.166 118.700 0.128 0.000 2.069 48 N HA -0.246 4.494 4.740 -0.000 0.000 0.191 48 N C 1.850 177.445 175.510 0.143 0.000 1.031 48 N CA 1.732 54.852 53.050 0.118 0.000 0.852 48 N CB -0.266 38.281 38.487 0.101 0.000 1.018 48 N HN 0.331 nan 8.380 nan 0.000 0.423 49 Y N 1.001 121.336 120.300 0.058 0.000 2.181 49 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 49 Y C 2.665 178.602 175.900 0.061 0.000 1.146 49 Y CA 2.436 60.565 58.100 0.048 0.000 1.164 49 Y CB -0.944 37.544 38.460 0.045 0.000 0.982 49 Y HN 0.324 nan 8.280 nan 0.000 0.515 50 H N -0.501 118.584 119.070 0.025 0.000 2.357 50 H HA -0.127 4.429 4.556 0.000 0.000 0.301 50 H C 1.988 177.270 175.328 -0.076 0.000 1.082 50 H CA 2.306 58.322 56.048 -0.053 0.000 1.342 50 H CB -0.436 29.341 29.762 0.025 0.000 1.389 50 H HN 0.391 nan 8.280 nan 0.000 0.511 51 L N 0.230 121.444 121.223 -0.014 0.000 2.046 51 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 51 L C 2.519 179.317 176.870 -0.120 0.000 1.077 51 L CA 1.690 56.490 54.840 -0.066 0.000 0.747 51 L CB -0.412 41.677 42.059 0.050 0.000 0.896 51 L HN 0.443 nan 8.230 nan 0.000 0.432 52 E N -0.029 120.108 120.200 -0.105 0.000 2.085 52 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 52 E C 1.954 178.443 176.600 -0.185 0.000 0.994 52 E CA 1.149 57.481 56.400 -0.113 0.000 0.801 52 E CB -0.081 29.560 29.700 -0.098 0.000 0.743 52 E HN 0.470 nan 8.360 nan 0.000 0.453 53 N N 0.915 119.432 118.700 -0.305 0.000 2.084 53 N HA -0.194 4.545 4.740 -0.000 0.000 0.190 53 N C 1.728 177.094 175.510 -0.240 0.000 1.030 53 N CA 0.996 53.862 53.050 -0.306 0.000 0.849 53 N CB -0.322 37.918 38.487 -0.411 0.000 1.012 53 N HN 0.262 nan 8.380 nan 0.000 0.423 54 E N 0.716 120.734 120.200 -0.304 0.000 2.058 54 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 54 E C 1.805 178.327 176.600 -0.131 0.000 0.997 54 E CA 1.144 57.403 56.400 -0.235 0.000 0.801 54 E CB 0.098 29.618 29.700 -0.300 0.000 0.746 54 E HN 0.012 nan 8.360 nan 0.000 0.450 55 V N 1.179 121.031 119.914 -0.103 0.000 2.295 55 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 55 V C 2.461 178.534 176.094 -0.036 0.000 1.049 55 V CA 1.878 64.154 62.300 -0.040 0.000 1.024 55 V CB -0.917 30.915 31.823 0.016 0.000 0.648 55 V HN 0.484 nan 8.190 nan 0.000 0.447 56 A N -0.221 122.564 122.820 -0.059 0.000 1.892 56 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 56 A C 2.352 179.906 177.584 -0.051 0.000 1.188 56 A CA 2.399 54.404 52.037 -0.053 0.000 0.631 56 A CB -0.587 18.369 19.000 -0.075 0.000 0.822 56 A HN 0.483 nan 8.150 nan 0.000 0.447 57 R N -0.695 119.763 120.500 -0.069 0.000 2.073 57 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 57 R C 2.048 178.321 176.300 -0.045 0.000 1.134 57 R CA 1.520 57.585 56.100 -0.058 0.000 0.952 57 R CB -0.459 29.798 30.300 -0.072 0.000 0.850 57 R HN 0.554 nan 8.270 nan 0.000 0.433 58 L N -0.183 121.012 121.223 -0.046 0.000 2.191 58 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 58 L C 1.969 178.822 176.870 -0.027 0.000 1.103 58 L CA 1.351 56.169 54.840 -0.037 0.000 0.769 58 L CB -0.148 41.889 42.059 -0.036 0.000 0.908 58 L HN 0.147 nan 8.230 nan 0.000 0.438 59 R N -1.169 119.320 120.500 -0.018 0.000 2.334 59 R HA 0.109 4.449 4.340 -0.000 0.000 0.216 59 R C 0.820 177.113 176.300 -0.013 0.000 0.905 59 R CA -0.158 55.937 56.100 -0.007 0.000 1.064 59 R CB 0.404 30.712 30.300 0.014 0.000 1.046 59 R HN 0.089 nan 8.270 nan 0.000 0.508 60 S N 1.627 117.315 115.700 -0.021 0.000 2.580 60 S HA 0.243 4.713 4.470 -0.000 0.000 0.274 60 S C -2.224 172.365 174.600 -0.019 0.000 1.329 60 S CA -1.567 56.620 58.200 -0.021 0.000 1.036 60 S CB 0.801 63.986 63.200 -0.026 0.000 0.919 60 S HN -0.112 nan 8.310 nan 0.000 0.515 61 P HA 0.179 nan 4.420 nan 0.000 0.269 61 P C -2.426 174.863 177.300 -0.017 0.000 1.211 61 P CA -0.832 62.259 63.100 -0.016 0.000 0.781 61 P CB -0.271 31.422 31.700 -0.012 0.000 0.877 62 P HA 0.231 nan 4.420 nan 0.000 0.280 62 P C -1.046 176.241 177.300 -0.022 0.000 1.244 62 P CA 0.266 63.356 63.100 -0.017 0.000 0.784 62 P CB 0.605 32.296 31.700 -0.016 0.000 0.913 63 L N 2.537 123.748 121.223 -0.020 0.000 2.354 63 L HA 0.473 4.813 4.340 -0.000 0.000 0.269 63 L C 0.126 176.981 176.870 -0.024 0.000 1.005 63 L CA -1.344 53.481 54.840 -0.025 0.000 0.819 63 L CB 1.781 43.827 42.059 -0.021 0.000 1.311 63 L HN 0.229 nan 8.230 nan 0.000 0.423 64 L N 2.306 123.509 121.223 -0.033 0.000 2.350 64 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 64 L C -0.387 176.471 176.870 -0.020 0.000 1.099 64 L CA 0.008 54.831 54.840 -0.029 0.000 0.808 64 L CB 1.563 43.594 42.059 -0.047 0.000 1.149 64 L HN 0.263 nan 8.230 nan 0.000 0.442 65 V N 5.043 124.952 119.914 -0.009 0.000 2.546 65 V HA 0.799 4.919 4.120 -0.000 0.000 0.284 65 V C 0.714 176.812 176.094 0.007 0.000 1.050 65 V CA 0.258 62.557 62.300 -0.001 0.000 0.981 65 V CB 0.602 32.426 31.823 0.002 0.000 0.990 65 V HN 0.995 nan 8.190 nan 0.000 0.474 66 G N 2.915 111.722 108.800 0.011 0.000 2.921 66 G HA2 0.702 4.662 3.960 -0.000 0.000 0.291 66 G HA3 0.702 4.662 3.960 -0.000 0.000 0.291 66 G C -1.642 173.272 174.900 0.023 0.000 1.370 66 G CA -0.565 44.551 45.100 0.026 0.000 0.847 66 G HN 0.543 nan 8.290 nan 0.000 0.532 67 V N 0.004 119.936 119.914 0.030 0.000 2.656 67 V HA 0.436 4.556 4.120 -0.000 0.000 0.307 67 V C 0.083 176.194 176.094 0.028 0.000 1.051 67 V CA -0.730 61.585 62.300 0.024 0.000 0.893 67 V CB 1.754 33.589 31.823 0.021 0.000 0.999 67 V HN 0.588 nan 8.190 nan 0.000 0.426 68 V N 3.280 123.207 119.914 0.022 0.000 2.585 68 V HA 0.123 4.243 4.120 -0.000 0.000 0.296 68 V C 1.276 177.382 176.094 0.019 0.000 1.035 68 V CA 1.224 63.537 62.300 0.022 0.000 1.084 68 V CB 1.294 33.127 31.823 0.016 0.000 0.953 68 V HN 1.095 nan 8.190 nan 0.000 0.483 69 S N 2.342 118.054 115.700 0.020 0.000 2.591 69 S HA 0.145 4.615 4.470 -0.000 0.000 0.235 69 S C 0.336 174.942 174.600 0.011 0.000 1.074 69 S CA 0.557 58.765 58.200 0.015 0.000 0.925 69 S CB 0.174 63.383 63.200 0.015 0.000 0.818 69 S HN 1.005 nan 8.310 nan 0.000 0.535 70 D N -0.151 120.257 120.400 0.012 0.000 2.671 70 D HA 0.256 4.896 4.640 -0.000 0.000 0.273 70 D C -1.383 174.923 176.300 0.010 0.000 1.264 70 D CA -0.623 53.382 54.000 0.009 0.000 0.788 70 D CB 0.734 41.537 40.800 0.005 0.000 1.324 70 D HN 0.172 nan 8.370 nan 0.000 0.424 71 I N 1.001 121.575 120.570 0.007 0.000 2.433 71 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 71 I C 0.322 176.442 176.117 0.005 0.000 1.001 71 I CA -0.696 60.608 61.300 0.007 0.000 1.119 71 I CB 1.549 39.552 38.000 0.005 0.000 1.289 71 I HN 0.359 nan 8.210 nan 0.000 0.438 72 L N 3.554 124.780 121.223 0.005 0.000 2.439 72 L HA 0.408 4.748 4.340 -0.000 0.000 0.259 72 L C 1.882 178.753 176.870 0.002 0.000 1.129 72 L CA -0.269 54.573 54.840 0.004 0.000 0.803 72 L CB 0.516 42.578 42.059 0.005 0.000 1.161 72 L HN 0.810 nan 8.230 nan 0.000 0.462 73 E N 1.104 121.304 120.200 0.001 0.000 2.085 73 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 73 E C 1.354 177.954 176.600 -0.000 0.000 0.994 73 E CA 1.658 58.058 56.400 0.000 0.000 0.801 73 E CB -0.813 28.887 29.700 0.000 0.000 0.743 73 E HN 0.909 nan 8.360 nan 0.000 0.453 74 D N -1.763 118.637 120.400 -0.000 0.000 2.378 74 D HA 0.205 4.845 4.640 -0.000 0.000 0.227 74 D C 1.495 177.793 176.300 -0.003 0.000 1.012 74 D CA 1.281 55.280 54.000 -0.002 0.000 0.905 74 D CB -0.045 40.754 40.800 -0.001 0.000 0.895 74 D HN 0.932 nan 8.370 nan 0.000 0.532 75 G N -0.038 108.761 108.800 -0.002 0.000 2.232 75 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.226 75 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.226 75 G C 0.399 175.297 174.900 -0.003 0.000 0.996 75 G CA -0.107 44.990 45.100 -0.004 0.000 0.626 75 G HN 0.479 nan 8.290 nan 0.000 0.509 76 R N -0.099 120.401 120.500 -0.000 0.000 2.679 76 R HA 0.554 4.894 4.340 -0.000 0.000 0.269 76 R C -0.021 176.284 176.300 0.009 0.000 1.076 76 R CA 0.060 56.162 56.100 0.004 0.000 1.160 76 R CB 1.087 31.392 30.300 0.009 0.000 1.054 76 R HN 0.129 nan 8.270 nan 0.000 0.507 77 V N 1.728 121.651 119.914 0.015 0.000 2.680 77 V HA 0.301 4.421 4.120 -0.000 0.000 0.309 77 V C -0.329 175.785 176.094 0.034 0.000 1.052 77 V CA -0.928 61.384 62.300 0.020 0.000 0.908 77 V CB 2.137 33.969 31.823 0.016 0.000 1.001 77 V HN 0.412 nan 8.190 nan 0.000 0.431 78 V N 4.757 124.690 119.914 0.032 0.000 2.407 78 V HA 0.557 4.677 4.120 -0.000 0.000 0.278 78 V C -0.094 176.030 176.094 0.051 0.000 1.037 78 V CA -0.349 61.977 62.300 0.043 0.000 0.900 78 V CB 1.567 33.404 31.823 0.022 0.000 0.983 78 V HN 0.757 nan 8.190 nan 0.000 0.459 79 V N 2.295 122.261 119.914 0.086 0.000 2.823 79 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 79 V C -0.506 175.658 176.094 0.117 0.000 1.072 79 V CA -1.131 61.222 62.300 0.089 0.000 0.937 79 V CB 1.856 33.731 31.823 0.087 0.000 1.013 79 V HN 0.788 nan 8.190 nan 0.000 0.430 80 K N 3.002 123.452 120.400 0.084 0.000 2.253 80 K HA 0.523 4.843 4.320 -0.000 0.000 0.277 80 K C 0.331 176.994 176.600 0.105 0.000 1.053 80 K CA -0.108 56.231 56.287 0.087 0.000 0.892 80 K CB 1.128 33.654 32.500 0.045 0.000 1.102 80 K HN 1.114 nan 8.250 nan 0.000 0.469 81 S N 1.959 117.759 115.700 0.165 0.000 2.601 81 S HA 0.023 4.493 4.470 -0.000 0.000 0.271 81 S C 1.128 175.779 174.600 0.084 0.000 1.305 81 S CA -0.372 57.904 58.200 0.127 0.000 1.022 81 S CB 1.548 64.854 63.200 0.177 0.000 0.940 81 S HN 0.672 nan 8.310 nan 0.000 0.525 82 S N 0.485 116.216 115.700 0.052 0.000 2.507 82 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 82 S C 1.781 176.406 174.600 0.042 0.000 0.988 82 S CA 0.886 59.109 58.200 0.037 0.000 0.944 82 S CB -1.418 61.795 63.200 0.022 0.000 0.762 82 S HN 1.002 nan 8.310 nan 0.000 0.526 83 T N -2.116 112.472 114.554 0.058 0.000 2.867 83 T HA 0.362 4.712 4.350 -0.000 0.000 0.268 83 T C 1.727 176.471 174.700 0.073 0.000 1.057 83 T CA 1.457 63.595 62.100 0.064 0.000 1.136 83 T CB -0.567 68.345 68.868 0.074 0.000 0.874 83 T HN 0.941 nan 8.240 nan 0.000 0.466 84 G N 1.054 109.907 108.800 0.089 0.000 3.465 84 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.196 84 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.196 84 G C -2.483 172.446 174.900 0.049 0.000 1.170 84 G CA -0.307 44.828 45.100 0.058 0.000 0.887 84 G HN 0.618 nan 8.290 nan 0.000 0.444 85 P HA 0.476 nan 4.420 nan 0.000 0.275 85 P C -0.455 176.780 177.300 -0.107 0.000 1.266 85 P CA 0.049 63.098 63.100 -0.084 0.000 0.793 85 P CB 0.573 32.139 31.700 -0.224 0.000 1.074 86 K N 0.267 120.474 120.400 -0.323 0.000 2.164 86 K HA 0.623 4.943 4.320 -0.000 0.000 0.258 86 K C -0.846 175.424 176.600 -0.550 0.000 0.951 86 K CA -0.310 55.840 56.287 -0.230 0.000 0.844 86 K CB 0.887 33.314 32.500 -0.121 0.000 1.099 86 K HN 0.327 nan 8.250 nan 0.000 0.435 87 F N 0.142 120.090 119.950 -0.004 0.000 2.599 87 F HA 0.341 4.868 4.527 -0.000 0.000 0.311 87 F C -0.437 175.360 175.800 -0.005 0.000 1.076 87 F CA -1.152 56.846 58.000 -0.005 0.000 0.937 87 F CB 1.580 40.577 39.000 -0.005 0.000 1.282 87 F HN 0.024 nan 8.300 nan 0.000 0.460 88 V N 3.550 123.569 119.914 0.174 0.000 2.350 88 V HA 0.618 4.738 4.120 -0.000 0.000 0.276 88 V C -0.358 175.799 176.094 0.106 0.000 1.028 88 V CA -0.656 61.706 62.300 0.103 0.000 0.860 88 V CB 1.055 32.912 31.823 0.057 0.000 0.990 88 V HN 0.625 nan 8.190 nan 0.000 0.453 89 V N 2.186 122.144 119.914 0.072 0.000 3.046 89 V HA 0.731 4.851 4.120 -0.000 0.000 0.316 89 V C -0.244 175.858 176.094 0.013 0.000 1.104 89 V CA -0.883 61.440 62.300 0.038 0.000 1.006 89 V CB 2.201 34.039 31.823 0.025 0.000 1.058 89 V HN 0.646 nan 8.190 nan 0.000 0.440 90 N N 0.647 119.344 118.700 -0.005 0.000 2.448 90 N HA 0.707 5.447 4.740 -0.000 0.000 0.274 90 N C -0.363 175.132 175.510 -0.025 0.000 1.239 90 N CA 0.432 53.472 53.050 -0.017 0.000 0.982 90 N CB 1.823 40.295 38.487 -0.025 0.000 1.199 90 N HN 1.191 nan 8.380 nan 0.000 0.576 91 T N -3.010 111.521 114.554 -0.037 0.000 2.900 91 T HA 0.364 4.714 4.350 -0.000 0.000 0.303 91 T C -0.191 174.467 174.700 -0.070 0.000 1.142 91 T CA -0.868 61.208 62.100 -0.041 0.000 1.007 91 T CB 1.118 69.967 68.868 -0.031 0.000 1.156 91 T HN 0.314 nan 8.240 nan 0.000 0.490 92 S N 0.778 116.434 115.700 -0.072 0.000 2.562 92 S HA 0.058 4.528 4.470 -0.000 0.000 0.281 92 S C 1.548 176.039 174.600 -0.182 0.000 1.333 92 S CA -0.008 58.112 58.200 -0.133 0.000 1.052 92 S CB 0.477 63.638 63.200 -0.065 0.000 0.884 92 S HN 0.911 nan 8.310 nan 0.000 0.506 93 Q N 2.968 122.548 119.800 -0.366 0.000 2.436 93 Q HA -0.099 4.241 4.340 -0.000 0.000 0.209 93 Q C 0.039 175.917 176.000 -0.203 0.000 0.965 93 Q CA 1.354 56.959 55.803 -0.330 0.000 0.910 93 Q CB -0.336 28.152 28.738 -0.417 0.000 0.980 93 Q HN 0.901 nan 8.270 nan 0.000 0.491 94 Y N 0.660 120.956 120.300 -0.007 0.000 2.495 94 Y HA 0.402 4.952 4.550 -0.000 0.000 0.293 94 Y C 0.406 176.302 175.900 -0.006 0.000 1.186 94 Y CA -1.072 57.024 58.100 -0.007 0.000 1.266 94 Y CB 0.094 38.549 38.460 -0.009 0.000 1.101 94 Y HN 0.047 nan 8.280 nan 0.000 0.517 95 I N 0.746 121.372 120.570 0.095 0.000 2.428 95 I HA 0.098 4.267 4.170 -0.000 0.000 0.296 95 I C 0.225 176.370 176.117 0.046 0.000 0.985 95 I CA -0.829 60.507 61.300 0.059 0.000 1.260 95 I CB 0.913 38.928 38.000 0.026 0.000 1.389 95 I HN -0.026 nan 8.210 nan 0.000 0.484 96 N N 4.542 123.265 118.700 0.039 0.000 2.416 96 N HA 0.058 4.798 4.740 -0.000 0.000 0.265 96 N C 0.916 176.437 175.510 0.019 0.000 1.195 96 N CA 0.636 53.703 53.050 0.028 0.000 0.943 96 N CB 1.124 39.625 38.487 0.023 0.000 1.115 96 N HN 0.694 nan 8.380 nan 0.000 0.481 97 E N 2.775 122.985 120.200 0.016 0.000 2.153 97 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 97 E C 1.731 178.336 176.600 0.009 0.000 0.988 97 E CA 1.792 58.198 56.400 0.010 0.000 0.811 97 E CB -1.388 28.317 29.700 0.008 0.000 0.746 97 E HN 0.839 nan 8.360 nan 0.000 0.466 98 E N 1.019 121.225 120.200 0.010 0.000 2.160 98 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 98 E C 1.847 178.452 176.600 0.009 0.000 0.991 98 E CA 1.401 57.806 56.400 0.009 0.000 0.810 98 E CB -0.614 29.091 29.700 0.009 0.000 0.742 98 E HN 0.831 nan 8.360 nan 0.000 0.466 99 E N -0.854 119.352 120.200 0.010 0.000 2.435 99 E HA 0.196 4.546 4.350 -0.000 0.000 0.195 99 E C 0.390 176.996 176.600 0.009 0.000 1.029 99 E CA -0.291 56.115 56.400 0.010 0.000 0.865 99 E CB 0.185 29.892 29.700 0.011 0.000 0.833 99 E HN 0.382 nan 8.360 nan 0.000 0.510 100 L N 3.267 124.495 121.223 0.009 0.000 2.334 100 L HA 0.197 4.537 4.340 -0.000 0.000 0.286 100 L C -0.182 176.693 176.870 0.007 0.000 1.108 100 L CA -0.043 54.802 54.840 0.008 0.000 0.875 100 L CB -0.046 42.017 42.059 0.007 0.000 1.246 100 L HN 0.028 nan 8.230 nan 0.000 0.439 101 K N 3.314 123.719 120.400 0.008 0.000 2.568 101 K HA 0.560 4.880 4.320 -0.000 0.000 0.273 101 K C -3.028 173.577 176.600 0.008 0.000 0.951 101 K CA -2.092 54.199 56.287 0.007 0.000 0.854 101 K CB 1.399 33.903 32.500 0.006 0.000 1.424 101 K HN -0.061 nan 8.250 nan 0.000 0.427 102 P HA -0.135 nan 4.420 nan 0.000 0.263 102 P C 0.802 178.107 177.300 0.008 0.000 1.162 102 P CA 2.391 65.495 63.100 0.008 0.000 0.758 102 P CB 0.175 31.879 31.700 0.006 0.000 0.773 103 G N 1.543 110.348 108.800 0.009 0.000 2.267 103 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 103 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 103 G C 0.494 175.400 174.900 0.009 0.000 0.998 103 G CA 0.103 45.208 45.100 0.009 0.000 0.620 103 G HN 0.884 nan 8.290 nan 0.000 0.529 104 A N 0.318 123.144 122.820 0.010 0.000 2.498 104 A HA 0.598 4.918 4.320 -0.000 0.000 0.239 104 A C 0.754 178.344 177.584 0.010 0.000 1.068 104 A CA 0.736 52.779 52.037 0.009 0.000 0.766 104 A CB 0.176 19.182 19.000 0.009 0.000 1.003 104 A HN 0.697 nan 8.150 nan 0.000 0.497 105 R N 1.103 121.608 120.500 0.009 0.000 2.340 105 R HA 0.456 4.796 4.340 -0.000 0.000 0.300 105 R C -0.461 175.844 176.300 0.008 0.000 1.069 105 R CA -0.075 56.031 56.100 0.009 0.000 0.984 105 R CB 0.504 30.809 30.300 0.008 0.000 1.003 105 R HN 0.735 nan 8.270 nan 0.000 0.459 106 V N 0.675 120.594 119.914 0.008 0.000 2.914 106 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 106 V C -0.608 175.487 176.094 0.001 0.000 1.084 106 V CA -1.195 61.109 62.300 0.005 0.000 0.963 106 V CB 1.859 33.686 31.823 0.006 0.000 1.025 106 V HN 0.840 nan 8.190 nan 0.000 0.432 107 A N 4.214 127.033 122.820 -0.003 0.000 2.276 107 A HA 0.870 5.190 4.320 -0.000 0.000 0.316 107 A C -0.575 176.999 177.584 -0.016 0.000 1.229 107 A CA -0.639 51.393 52.037 -0.009 0.000 0.851 107 A CB 0.473 19.469 19.000 -0.006 0.000 1.165 107 A HN 0.945 nan 8.150 nan 0.000 0.513 108 L N 2.638 123.844 121.223 -0.028 0.000 2.346 108 L HA 0.393 4.733 4.340 -0.000 0.000 0.276 108 L C 0.455 177.292 176.870 -0.055 0.000 1.006 108 L CA -0.984 53.828 54.840 -0.047 0.000 0.817 108 L CB 1.557 43.576 42.059 -0.066 0.000 1.272 108 L HN 0.803 nan 8.230 nan 0.000 0.421 109 N N 2.257 120.921 118.700 -0.060 0.000 2.454 109 N HA -0.039 4.701 4.740 -0.000 0.000 0.260 109 N C 0.610 176.068 175.510 -0.086 0.000 1.218 109 N CA 0.368 53.381 53.050 -0.062 0.000 0.904 109 N CB 1.233 39.685 38.487 -0.059 0.000 1.065 109 N HN 0.723 nan 8.380 nan 0.000 0.462 110 Q N 2.040 121.796 119.800 -0.074 0.000 2.170 110 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 110 Q C 0.975 176.915 176.000 -0.100 0.000 0.976 110 Q CA 1.572 57.325 55.803 -0.084 0.000 0.858 110 Q CB 0.230 28.933 28.738 -0.057 0.000 0.907 110 Q HN 0.635 nan 8.270 nan 0.000 0.433 111 Q N -1.168 118.582 119.800 -0.083 0.000 2.123 111 Q HA -0.053 4.287 4.340 -0.000 0.000 0.196 111 Q C 1.818 177.757 176.000 -0.101 0.000 0.958 111 Q CA 1.759 57.515 55.803 -0.078 0.000 0.841 111 Q CB 0.227 28.933 28.738 -0.053 0.000 0.915 111 Q HN 0.465 nan 8.270 nan 0.000 0.455 112 T N -3.267 111.224 114.554 -0.106 0.000 3.010 112 T HA 0.264 4.614 4.350 -0.000 0.000 0.257 112 T C 0.716 175.322 174.700 -0.155 0.000 1.020 112 T CA -0.192 61.844 62.100 -0.107 0.000 0.938 112 T CB 0.146 68.974 68.868 -0.068 0.000 1.049 112 T HN 0.218 nan 8.240 nan 0.000 0.522 113 L N -0.099 121.009 121.223 -0.193 0.000 4.137 113 L HA -0.211 4.129 4.340 -0.000 0.000 0.421 113 L C 0.949 177.752 176.870 -0.112 0.000 1.162 113 L CA 0.041 54.757 54.840 -0.206 0.000 0.978 113 L CB -2.654 39.166 42.059 -0.398 0.000 1.957 113 L HN 0.593 nan 8.230 nan 0.000 0.978 114 A N 0.488 123.260 122.820 -0.081 0.000 2.540 114 A HA 0.390 4.710 4.320 -0.000 0.000 0.239 114 A C 0.436 177.995 177.584 -0.043 0.000 1.061 114 A CA 0.013 52.019 52.037 -0.052 0.000 0.758 114 A CB 0.056 19.026 19.000 -0.049 0.000 0.991 114 A HN 0.307 nan 8.150 nan 0.000 0.502 115 I N 3.360 123.912 120.570 -0.030 0.000 2.436 115 I HA 0.057 4.227 4.170 -0.000 0.000 0.289 115 I C 0.964 177.070 176.117 -0.018 0.000 1.083 115 I CA -0.026 61.262 61.300 -0.020 0.000 1.372 115 I CB 0.952 38.946 38.000 -0.010 0.000 1.408 115 I HN 0.471 nan 8.210 nan 0.000 0.516 116 V N 5.665 125.572 119.914 -0.011 0.000 2.672 116 V HA 0.152 4.272 4.120 -0.000 0.000 0.242 116 V C 0.496 176.600 176.094 0.018 0.000 1.059 116 V CA 0.957 63.258 62.300 0.001 0.000 1.081 116 V CB -0.238 31.583 31.823 -0.003 0.000 0.752 116 V HN 0.745 nan 8.190 nan 0.000 0.472 117 N N -0.923 117.784 118.700 0.012 0.000 2.331 117 N HA 0.403 5.143 4.740 -0.000 0.000 0.280 117 N C -1.198 174.318 175.510 0.011 0.000 1.155 117 N CA -0.300 52.761 53.050 0.017 0.000 0.822 117 N CB 2.836 41.331 38.487 0.014 0.000 1.619 117 N HN -0.107 nan 8.380 nan 0.000 0.476 118 V N 1.863 121.785 119.914 0.014 0.000 2.583 118 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 118 V C 0.140 176.239 176.094 0.009 0.000 1.051 118 V CA -0.474 61.832 62.300 0.011 0.000 1.010 118 V CB 0.873 32.703 31.823 0.012 0.000 0.988 118 V HN 0.415 nan 8.190 nan 0.000 0.478 119 L N 6.903 128.130 121.223 0.007 0.000 2.375 119 L HA 0.608 4.948 4.340 -0.000 0.000 0.268 119 L C -1.457 175.417 176.870 0.006 0.000 1.058 119 L CA -1.998 52.845 54.840 0.006 0.000 0.803 119 L CB 0.663 42.724 42.059 0.004 0.000 1.212 119 L HN 0.494 nan 8.230 nan 0.000 0.451 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.103 63.100 0.004 0.000 0.800 120 P CB 0.000 31.702 31.700 0.003 0.000 0.726