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_J 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 1.539 121.939 120.400 -0.000 0.000 2.362 35 K HA 0.080 4.400 4.320 0.000 0.000 0.200 35 K C 2.096 178.695 176.600 -0.001 0.000 1.046 35 K CA 1.572 57.859 56.287 -0.001 0.000 0.952 35 K CB -1.463 31.036 32.500 -0.002 0.000 0.753 35 K HN 0.752 nan 8.250 nan 0.000 0.466 36 Q N 0.770 120.570 119.800 -0.000 0.000 2.234 36 Q HA 0.001 4.341 4.340 0.000 0.000 0.206 36 Q C 2.070 178.071 176.000 0.001 0.000 0.980 36 Q CA 1.877 57.681 55.803 0.000 0.000 0.869 36 Q CB -0.798 27.941 28.738 0.001 0.000 0.912 36 Q HN 0.546 nan 8.270 nan 0.000 0.436 37 L N -0.827 120.397 121.223 0.001 0.000 2.270 37 L HA -0.029 4.311 4.340 0.000 0.000 0.210 37 L C 2.372 179.243 176.870 0.002 0.000 1.104 37 L CA 1.067 55.908 54.840 0.002 0.000 0.804 37 L CB -0.141 41.919 42.059 0.002 0.000 0.937 37 L HN 0.506 nan 8.230 nan 0.000 0.450 38 E N 0.208 120.408 120.200 0.000 0.000 2.107 38 E HA -0.191 4.159 4.350 0.000 0.000 0.191 38 E C 1.530 178.129 176.600 -0.001 0.000 0.982 38 E CA 1.059 57.459 56.400 -0.001 0.000 0.809 38 E CB 0.162 29.860 29.700 -0.002 0.000 0.756 38 E HN 0.381 nan 8.360 nan 0.000 0.459 39 D N 0.381 120.781 120.400 -0.001 0.000 2.117 39 D HA -0.140 4.500 4.640 0.000 0.000 0.198 39 D C 1.787 178.088 176.300 0.001 0.000 0.982 39 D CA 0.988 54.988 54.000 -0.001 0.000 0.828 39 D CB -0.052 40.747 40.800 -0.001 0.000 0.967 39 D HN -0.083 nan 8.370 nan 0.000 0.464 40 K N 0.587 120.989 120.400 0.003 0.000 2.057 40 K HA -0.047 4.273 4.320 0.000 0.000 0.206 40 K C 1.876 178.481 176.600 0.007 0.000 1.050 40 K CA 0.546 56.836 56.287 0.005 0.000 0.935 40 K CB -0.408 32.095 32.500 0.005 0.000 0.715 40 K HN -0.060 nan 8.250 nan 0.000 0.439 41 V N 1.106 121.024 119.914 0.006 0.000 2.332 41 V HA -0.243 3.877 4.120 0.000 0.000 0.248 41 V C 2.348 178.447 176.094 0.008 0.000 1.055 41 V CA 2.274 64.579 62.300 0.008 0.000 1.038 41 V CB -0.473 31.353 31.823 0.005 0.000 0.651 41 V HN 0.522 nan 8.190 nan 0.000 0.450 42 E N 0.109 120.311 120.200 0.003 0.000 2.072 42 E HA -0.272 4.079 4.350 0.000 0.000 0.191 42 E C 2.265 178.869 176.600 0.007 0.000 0.985 42 E CA 1.459 57.860 56.400 0.000 0.000 0.801 42 E CB -0.163 29.533 29.700 -0.006 0.000 0.750 42 E HN 0.715 nan 8.360 nan 0.000 0.452 43 E N 0.356 120.561 120.200 0.009 0.000 2.077 43 E HA -0.202 4.148 4.350 0.000 0.000 0.193 43 E C 2.170 178.784 176.600 0.024 0.000 0.989 43 E CA 1.165 57.572 56.400 0.013 0.000 0.800 43 E CB -0.047 29.658 29.700 0.008 0.000 0.746 43 E HN 0.368 nan 8.360 nan 0.000 0.452 44 L N 0.484 121.721 121.223 0.025 0.000 2.179 44 L HA -0.093 4.247 4.340 0.000 0.000 0.208 44 L C 2.544 179.444 176.870 0.050 0.000 1.096 44 L CA 0.326 55.187 54.840 0.034 0.000 0.779 44 L CB -0.169 41.907 42.059 0.028 0.000 0.922 44 L HN 0.226 nan 8.230 nan 0.000 0.443 45 L N -1.080 120.170 121.223 0.044 0.000 2.093 45 L HA -0.197 4.143 4.340 0.000 0.000 0.208 45 L C 2.830 179.755 176.870 0.091 0.000 1.085 45 L CA 1.107 55.981 54.840 0.057 0.000 0.755 45 L CB -0.332 41.744 42.059 0.028 0.000 0.904 45 L HN 0.231 nan 8.230 nan 0.000 0.435 46 S N 0.023 115.767 115.700 0.073 0.000 2.356 46 S HA -0.256 4.214 4.470 0.000 0.000 0.223 46 S C 2.046 176.740 174.600 0.157 0.000 1.032 46 S CA 1.858 60.122 58.200 0.106 0.000 1.005 46 S CB -0.032 63.202 63.200 0.057 0.000 0.867 46 S HN 0.240 nan 8.310 nan 0.000 0.449 47 K N 2.158 122.621 120.400 0.105 0.000 2.032 47 K HA -0.069 4.251 4.320 0.000 0.000 0.209 47 K C 2.148 178.839 176.600 0.152 0.000 1.048 47 K CA 1.821 58.175 56.287 0.111 0.000 0.927 47 K CB -0.653 31.885 32.500 0.065 0.000 0.712 47 K HN 0.459 nan 8.250 nan 0.000 0.441 48 N N -0.623 118.153 118.700 0.127 0.000 2.061 48 N HA -0.249 4.491 4.740 0.000 0.000 0.193 48 N C 1.851 177.446 175.510 0.142 0.000 1.030 48 N CA 1.761 54.881 53.050 0.117 0.000 0.856 48 N CB -0.258 38.289 38.487 0.100 0.000 1.023 48 N HN 0.345 nan 8.380 nan 0.000 0.424 49 Y N 0.927 121.262 120.300 0.058 0.000 2.181 49 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 49 Y C 2.655 178.593 175.900 0.062 0.000 1.146 49 Y CA 2.385 60.514 58.100 0.048 0.000 1.164 49 Y CB -0.914 37.573 38.460 0.045 0.000 0.982 49 Y HN 0.313 nan 8.280 nan 0.000 0.515 50 H N -0.459 118.628 119.070 0.027 0.000 2.353 50 H HA -0.134 4.423 4.556 0.000 0.000 0.300 50 H C 1.993 177.275 175.328 -0.077 0.000 1.090 50 H CA 2.364 58.380 56.048 -0.054 0.000 1.327 50 H CB -0.451 29.326 29.762 0.025 0.000 1.383 50 H HN 0.386 nan 8.280 nan 0.000 0.508 51 L N 0.266 121.480 121.223 -0.014 0.000 2.046 51 L HA -0.149 4.191 4.340 0.000 0.000 0.208 51 L C 2.531 179.329 176.870 -0.120 0.000 1.077 51 L CA 1.716 56.516 54.840 -0.067 0.000 0.747 51 L CB -0.425 41.664 42.059 0.050 0.000 0.896 51 L HN 0.452 nan 8.230 nan 0.000 0.432 52 E N -0.023 120.115 120.200 -0.104 0.000 2.085 52 E HA -0.214 4.136 4.350 0.000 0.000 0.194 52 E C 1.955 178.444 176.600 -0.185 0.000 0.994 52 E CA 1.207 57.539 56.400 -0.114 0.000 0.801 52 E CB -0.102 29.539 29.700 -0.098 0.000 0.743 52 E HN 0.470 nan 8.360 nan 0.000 0.453 53 N N 0.898 119.415 118.700 -0.305 0.000 2.084 53 N HA -0.195 4.545 4.740 0.000 0.000 0.190 53 N C 1.717 177.082 175.510 -0.242 0.000 1.030 53 N CA 1.008 53.874 53.050 -0.307 0.000 0.849 53 N CB -0.298 37.941 38.487 -0.414 0.000 1.012 53 N HN 0.271 nan 8.380 nan 0.000 0.423 54 E N 0.656 120.673 120.200 -0.304 0.000 2.058 54 E HA -0.124 4.226 4.350 0.000 0.000 0.194 54 E C 1.775 178.296 176.600 -0.131 0.000 0.997 54 E CA 1.012 57.270 56.400 -0.237 0.000 0.801 54 E CB 0.120 29.636 29.700 -0.307 0.000 0.746 54 E HN 0.013 nan 8.360 nan 0.000 0.450 55 V N 1.189 121.040 119.914 -0.104 0.000 2.295 55 V HA -0.283 3.837 4.120 0.000 0.000 0.246 55 V C 2.458 178.531 176.094 -0.035 0.000 1.049 55 V CA 1.834 64.111 62.300 -0.039 0.000 1.024 55 V CB -0.860 30.973 31.823 0.016 0.000 0.648 55 V HN 0.471 nan 8.190 nan 0.000 0.447 56 A N -0.191 122.594 122.820 -0.058 0.000 1.908 56 A HA -0.298 4.022 4.320 0.000 0.000 0.218 56 A C 2.350 179.903 177.584 -0.052 0.000 1.181 56 A CA 2.310 54.316 52.037 -0.052 0.000 0.627 56 A CB -0.574 18.382 19.000 -0.073 0.000 0.818 56 A HN 0.477 nan 8.150 nan 0.000 0.445 57 R N -0.648 119.810 120.500 -0.069 0.000 2.083 57 R HA -0.044 4.296 4.340 0.000 0.000 0.237 57 R C 2.042 178.314 176.300 -0.045 0.000 1.137 57 R CA 1.591 57.656 56.100 -0.059 0.000 0.951 57 R CB -0.477 29.780 30.300 -0.072 0.000 0.851 57 R HN 0.553 nan 8.270 nan 0.000 0.434 58 L N -0.210 120.986 121.223 -0.046 0.000 2.191 58 L HA -0.163 4.177 4.340 0.000 0.000 0.212 58 L C 2.004 178.858 176.870 -0.027 0.000 1.103 58 L CA 1.361 56.179 54.840 -0.037 0.000 0.769 58 L CB -0.150 41.887 42.059 -0.037 0.000 0.908 58 L HN 0.160 nan 8.230 nan 0.000 0.438 59 R N -1.235 119.254 120.500 -0.019 0.000 2.334 59 R HA 0.110 4.450 4.340 0.000 0.000 0.216 59 R C 0.852 177.145 176.300 -0.013 0.000 0.905 59 R CA -0.157 55.939 56.100 -0.007 0.000 1.064 59 R CB 0.426 30.734 30.300 0.014 0.000 1.046 59 R HN 0.087 nan 8.270 nan 0.000 0.508 60 S N 1.668 117.355 115.700 -0.021 0.000 2.580 60 S HA 0.228 4.699 4.470 0.000 0.000 0.274 60 S C -2.215 172.374 174.600 -0.019 0.000 1.329 60 S CA -1.530 56.657 58.200 -0.021 0.000 1.036 60 S CB 0.767 63.952 63.200 -0.026 0.000 0.919 60 S HN -0.111 nan 8.310 nan 0.000 0.515 61 P HA 0.195 nan 4.420 nan 0.000 0.269 61 P C -2.425 174.865 177.300 -0.017 0.000 1.217 61 P CA -0.865 62.225 63.100 -0.016 0.000 0.783 61 P CB -0.290 31.403 31.700 -0.012 0.000 0.898 62 P HA 0.249 nan 4.420 nan 0.000 0.280 62 P C -1.053 176.234 177.300 -0.022 0.000 1.244 62 P CA 0.214 63.304 63.100 -0.017 0.000 0.784 62 P CB 0.622 32.313 31.700 -0.016 0.000 0.913 63 L N 2.460 123.671 121.223 -0.020 0.000 2.354 63 L HA 0.477 4.818 4.340 0.000 0.000 0.269 63 L C 0.118 176.974 176.870 -0.024 0.000 1.005 63 L CA -1.339 53.486 54.840 -0.025 0.000 0.819 63 L CB 1.753 43.800 42.059 -0.021 0.000 1.311 63 L HN 0.229 nan 8.230 nan 0.000 0.423 64 L N 2.228 123.431 121.223 -0.032 0.000 2.350 64 L HA 0.470 4.810 4.340 0.000 0.000 0.275 64 L C -0.393 176.465 176.870 -0.019 0.000 1.099 64 L CA 0.000 54.824 54.840 -0.028 0.000 0.808 64 L CB 1.563 43.594 42.059 -0.045 0.000 1.149 64 L HN 0.264 nan 8.230 nan 0.000 0.442 65 V N 4.999 124.908 119.914 -0.008 0.000 2.546 65 V HA 0.802 4.922 4.120 0.000 0.000 0.284 65 V C 0.713 176.811 176.094 0.007 0.000 1.050 65 V CA 0.250 62.549 62.300 -0.001 0.000 0.981 65 V CB 0.631 32.456 31.823 0.002 0.000 0.990 65 V HN 0.995 nan 8.190 nan 0.000 0.474 66 G N 2.851 111.658 108.800 0.011 0.000 2.921 66 G HA2 0.703 4.663 3.960 0.000 0.000 0.291 66 G HA3 0.703 4.663 3.960 0.000 0.000 0.291 66 G C -1.635 173.279 174.900 0.023 0.000 1.370 66 G CA -0.566 44.549 45.100 0.025 0.000 0.847 66 G HN 0.545 nan 8.290 nan 0.000 0.532 67 V N -0.019 119.913 119.914 0.030 0.000 2.656 67 V HA 0.440 4.560 4.120 0.000 0.000 0.307 67 V C 0.067 176.178 176.094 0.028 0.000 1.051 67 V CA -0.727 61.588 62.300 0.024 0.000 0.893 67 V CB 1.765 33.600 31.823 0.021 0.000 0.999 67 V HN 0.584 nan 8.190 nan 0.000 0.426 68 V N 3.253 123.180 119.914 0.022 0.000 2.655 68 V HA 0.133 4.253 4.120 0.000 0.000 0.300 68 V C 1.263 177.369 176.094 0.019 0.000 1.044 68 V CA 1.206 63.519 62.300 0.022 0.000 1.095 68 V CB 1.310 33.143 31.823 0.016 0.000 0.952 68 V HN 1.094 nan 8.190 nan 0.000 0.485 69 S N 2.319 118.031 115.700 0.020 0.000 2.591 69 S HA 0.145 4.615 4.470 0.000 0.000 0.235 69 S C 0.339 174.946 174.600 0.011 0.000 1.074 69 S CA 0.554 58.762 58.200 0.015 0.000 0.925 69 S CB 0.175 63.384 63.200 0.015 0.000 0.818 69 S HN 1.003 nan 8.310 nan 0.000 0.535 70 D N -0.177 120.230 120.400 0.012 0.000 2.671 70 D HA 0.267 4.907 4.640 0.000 0.000 0.273 70 D C -1.379 174.927 176.300 0.010 0.000 1.264 70 D CA -0.619 53.386 54.000 0.009 0.000 0.788 70 D CB 0.766 41.570 40.800 0.005 0.000 1.324 70 D HN 0.179 nan 8.370 nan 0.000 0.424 71 I N 0.967 121.541 120.570 0.007 0.000 2.465 71 I HA 0.348 4.518 4.170 0.000 0.000 0.291 71 I C 0.277 176.397 176.117 0.005 0.000 1.014 71 I CA -0.688 60.616 61.300 0.007 0.000 1.093 71 I CB 1.589 39.592 38.000 0.005 0.000 1.267 71 I HN 0.360 nan 8.210 nan 0.000 0.431 72 L N 3.502 124.728 121.223 0.005 0.000 2.439 72 L HA 0.419 4.759 4.340 0.000 0.000 0.259 72 L C 1.879 178.750 176.870 0.002 0.000 1.129 72 L CA -0.263 54.580 54.840 0.004 0.000 0.803 72 L CB 0.527 42.589 42.059 0.005 0.000 1.161 72 L HN 0.810 nan 8.230 nan 0.000 0.462 73 E N 1.003 121.204 120.200 0.001 0.000 2.085 73 E HA -0.249 4.102 4.350 0.000 0.000 0.194 73 E C 1.347 177.947 176.600 -0.000 0.000 0.994 73 E CA 1.608 58.008 56.400 0.000 0.000 0.801 73 E CB -0.796 28.904 29.700 0.000 0.000 0.743 73 E HN 0.903 nan 8.360 nan 0.000 0.453 74 D N -1.786 118.614 120.400 -0.000 0.000 2.378 74 D HA 0.203 4.844 4.640 0.000 0.000 0.227 74 D C 1.498 177.796 176.300 -0.003 0.000 1.012 74 D CA 1.265 55.264 54.000 -0.002 0.000 0.905 74 D CB -0.032 40.768 40.800 -0.001 0.000 0.895 74 D HN 0.920 nan 8.370 nan 0.000 0.532 75 G N -0.023 108.775 108.800 -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 0.394 175.292 174.900 -0.003 0.000 0.996 75 G CA -0.110 44.988 45.100 -0.004 0.000 0.626 75 G HN 0.477 nan 8.290 nan 0.000 0.509 76 R N -0.111 120.389 120.500 -0.000 0.000 2.679 76 R HA 0.559 4.899 4.340 0.000 0.000 0.269 76 R C -0.026 176.279 176.300 0.009 0.000 1.076 76 R CA 0.026 56.129 56.100 0.004 0.000 1.160 76 R CB 1.114 31.419 30.300 0.008 0.000 1.054 76 R HN 0.123 nan 8.270 nan 0.000 0.507 77 V N 1.761 121.684 119.914 0.015 0.000 2.680 77 V HA 0.302 4.422 4.120 0.000 0.000 0.309 77 V C -0.333 175.782 176.094 0.034 0.000 1.052 77 V CA -0.915 61.397 62.300 0.019 0.000 0.908 77 V CB 2.149 33.982 31.823 0.016 0.000 1.001 77 V HN 0.413 nan 8.190 nan 0.000 0.431 78 V N 4.765 124.698 119.914 0.032 0.000 2.407 78 V HA 0.569 4.690 4.120 0.000 0.000 0.278 78 V C -0.109 176.016 176.094 0.051 0.000 1.037 78 V CA -0.354 61.972 62.300 0.043 0.000 0.900 78 V CB 1.566 33.403 31.823 0.023 0.000 0.983 78 V HN 0.756 nan 8.190 nan 0.000 0.459 79 V N 2.260 122.226 119.914 0.086 0.000 2.823 79 V HA 0.661 4.781 4.120 0.000 0.000 0.312 79 V C -0.531 175.633 176.094 0.117 0.000 1.072 79 V CA -1.129 61.224 62.300 0.089 0.000 0.937 79 V CB 1.877 33.752 31.823 0.086 0.000 1.013 79 V HN 0.789 nan 8.190 nan 0.000 0.430 80 K N 2.978 123.429 120.400 0.084 0.000 2.253 80 K HA 0.527 4.847 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 -0.102 56.238 56.287 0.088 0.000 0.892 80 K CB 1.145 33.672 32.500 0.045 0.000 1.102 80 K HN 1.119 nan 8.250 nan 0.000 0.469 81 S N 1.979 117.777 115.700 0.164 0.000 2.601 81 S HA 0.021 4.491 4.470 0.000 0.000 0.271 81 S C 1.133 175.784 174.600 0.085 0.000 1.305 81 S CA -0.343 57.933 58.200 0.127 0.000 1.022 81 S CB 1.548 64.856 63.200 0.179 0.000 0.940 81 S HN 0.674 nan 8.310 nan 0.000 0.525 82 S N 0.595 116.326 115.700 0.052 0.000 2.507 82 S HA -0.125 4.345 4.470 0.000 0.000 0.235 82 S C 1.795 176.420 174.600 0.042 0.000 0.988 82 S CA 0.896 59.119 58.200 0.038 0.000 0.944 82 S CB -1.432 61.781 63.200 0.022 0.000 0.762 82 S HN 1.005 nan 8.310 nan 0.000 0.526 83 T N -2.055 112.533 114.554 0.057 0.000 2.867 83 T HA 0.352 4.702 4.350 0.000 0.000 0.268 83 T C 1.730 176.473 174.700 0.072 0.000 1.057 83 T CA 1.507 63.645 62.100 0.063 0.000 1.136 83 T CB -0.607 68.305 68.868 0.073 0.000 0.874 83 T HN 0.948 nan 8.240 nan 0.000 0.466 84 G N 1.050 109.903 108.800 0.088 0.000 3.465 84 G HA2 0.001 3.961 3.960 0.000 0.000 0.196 84 G HA3 0.001 3.961 3.960 0.000 0.000 0.196 84 G C -2.482 172.447 174.900 0.048 0.000 1.170 84 G CA -0.303 44.831 45.100 0.057 0.000 0.887 84 G HN 0.617 nan 8.290 nan 0.000 0.444 85 P HA 0.469 nan 4.420 nan 0.000 0.275 85 P C -0.450 176.787 177.300 -0.105 0.000 1.266 85 P CA 0.071 63.119 63.100 -0.086 0.000 0.793 85 P CB 0.561 32.123 31.700 -0.230 0.000 1.074 86 K N 0.217 120.426 120.400 -0.318 0.000 2.156 86 K HA 0.627 4.948 4.320 0.000 0.000 0.254 86 K C -0.856 175.424 176.600 -0.534 0.000 0.950 86 K CA -0.320 55.835 56.287 -0.220 0.000 0.849 86 K CB 0.916 33.345 32.500 -0.119 0.000 1.100 86 K HN 0.327 nan 8.250 nan 0.000 0.434 87 F N 0.128 120.076 119.950 -0.004 0.000 2.599 87 F HA 0.331 4.858 4.527 0.000 0.000 0.311 87 F C -0.442 175.355 175.800 -0.005 0.000 1.076 87 F CA -1.151 56.846 58.000 -0.005 0.000 0.937 87 F CB 1.587 40.584 39.000 -0.005 0.000 1.282 87 F HN 0.024 nan 8.300 nan 0.000 0.460 88 V N 3.607 123.626 119.914 0.176 0.000 2.364 88 V HA 0.612 4.732 4.120 0.000 0.000 0.272 88 V C -0.354 175.804 176.094 0.106 0.000 1.036 88 V CA -0.647 61.715 62.300 0.103 0.000 0.880 88 V CB 1.041 32.898 31.823 0.057 0.000 0.991 88 V HN 0.619 nan 8.190 nan 0.000 0.460 89 V N 2.161 122.118 119.914 0.072 0.000 3.046 89 V HA 0.723 4.844 4.120 0.000 0.000 0.316 89 V C -0.206 175.895 176.094 0.012 0.000 1.104 89 V CA -0.908 61.414 62.300 0.036 0.000 1.006 89 V CB 2.171 34.008 31.823 0.022 0.000 1.058 89 V HN 0.644 nan 8.190 nan 0.000 0.440 90 N N 0.729 119.426 118.700 -0.005 0.000 2.405 90 N HA 0.689 5.430 4.740 0.000 0.000 0.269 90 N C -0.340 175.155 175.510 -0.026 0.000 1.249 90 N CA 0.452 53.491 53.050 -0.018 0.000 0.974 90 N CB 1.766 40.238 38.487 -0.026 0.000 1.204 90 N HN 1.187 nan 8.380 nan 0.000 0.565 91 T N -2.976 111.555 114.554 -0.037 0.000 2.900 91 T HA 0.352 4.702 4.350 0.000 0.000 0.303 91 T C -0.185 174.472 174.700 -0.070 0.000 1.142 91 T CA -0.878 61.197 62.100 -0.041 0.000 1.007 91 T CB 1.129 69.978 68.868 -0.032 0.000 1.156 91 T HN 0.320 nan 8.240 nan 0.000 0.490 92 S N 0.858 116.514 115.700 -0.073 0.000 2.568 92 S HA 0.052 4.522 4.470 0.000 0.000 0.282 92 S C 1.535 176.027 174.600 -0.181 0.000 1.338 92 S CA 0.018 58.138 58.200 -0.134 0.000 1.045 92 S CB 0.468 63.628 63.200 -0.065 0.000 0.873 92 S HN 0.913 nan 8.310 nan 0.000 0.516 93 Q N 2.931 122.513 119.800 -0.364 0.000 2.436 93 Q HA -0.087 4.253 4.340 0.000 0.000 0.209 93 Q C 0.025 175.903 176.000 -0.204 0.000 0.965 93 Q CA 1.292 56.899 55.803 -0.327 0.000 0.910 93 Q CB -0.323 28.168 28.738 -0.413 0.000 0.980 93 Q HN 0.900 nan 8.270 nan 0.000 0.491 94 Y N 0.688 120.983 120.300 -0.007 0.000 2.495 94 Y HA 0.404 4.954 4.550 0.000 0.000 0.293 94 Y C 0.367 176.263 175.900 -0.006 0.000 1.186 94 Y CA -1.065 57.031 58.100 -0.007 0.000 1.266 94 Y CB 0.082 38.537 38.460 -0.009 0.000 1.101 94 Y HN 0.047 nan 8.280 nan 0.000 0.517 95 I N 0.723 121.349 120.570 0.093 0.000 2.428 95 I HA 0.106 4.276 4.170 0.000 0.000 0.296 95 I C 0.209 176.353 176.117 0.046 0.000 0.985 95 I CA -0.855 60.481 61.300 0.059 0.000 1.260 95 I CB 0.938 38.954 38.000 0.025 0.000 1.389 95 I HN -0.029 nan 8.210 nan 0.000 0.484 96 N N 4.558 123.281 118.700 0.038 0.000 2.416 96 N HA 0.054 4.794 4.740 0.000 0.000 0.265 96 N C 0.935 176.456 175.510 0.019 0.000 1.195 96 N CA 0.656 53.723 53.050 0.028 0.000 0.943 96 N CB 1.101 39.602 38.487 0.023 0.000 1.115 96 N HN 0.697 nan 8.380 nan 0.000 0.481 97 E N 2.777 122.987 120.200 0.016 0.000 2.153 97 E HA -0.191 4.159 4.350 0.000 0.000 0.194 97 E C 1.738 178.344 176.600 0.009 0.000 0.988 97 E CA 1.800 58.206 56.400 0.010 0.000 0.811 97 E CB -1.393 28.311 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 -0.235 4.116 4.350 0.000 0.000 0.195 98 E C 1.856 178.461 176.600 0.009 0.000 0.991 98 E CA 1.417 57.822 56.400 0.009 0.000 0.810 98 E CB -0.618 29.087 29.700 0.009 0.000 0.742 98 E HN 0.832 nan 8.360 nan 0.000 0.466 99 E N -0.833 119.372 120.200 0.010 0.000 2.435 99 E HA 0.191 4.541 4.350 0.000 0.000 0.195 99 E C 0.412 177.018 176.600 0.009 0.000 1.029 99 E CA -0.287 56.118 56.400 0.010 0.000 0.865 99 E CB 0.168 29.875 29.700 0.011 0.000 0.833 99 E HN 0.386 nan 8.360 nan 0.000 0.510 100 L N 3.296 124.524 121.223 0.009 0.000 2.334 100 L HA 0.181 4.521 4.340 0.000 0.000 0.286 100 L C -0.145 176.730 176.870 0.007 0.000 1.108 100 L CA 0.005 54.850 54.840 0.008 0.000 0.875 100 L CB -0.090 41.973 42.059 0.006 0.000 1.246 100 L HN 0.032 nan 8.230 nan 0.000 0.439 101 K N 3.279 123.684 120.400 0.008 0.000 2.551 101 K HA 0.559 4.879 4.320 0.000 0.000 0.269 101 K C -3.023 173.582 176.600 0.008 0.000 0.949 101 K CA -2.112 54.179 56.287 0.007 0.000 0.849 101 K CB 1.399 33.902 32.500 0.006 0.000 1.411 101 K HN -0.066 nan 8.250 nan 0.000 0.432 102 P HA -0.132 nan 4.420 nan 0.000 0.263 102 P C 0.788 178.092 177.300 0.008 0.000 1.162 102 P CA 2.395 65.499 63.100 0.008 0.000 0.758 102 P CB 0.181 31.885 31.700 0.006 0.000 0.773 103 G N 1.673 110.479 108.800 0.009 0.000 2.253 103 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 103 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 103 G C 0.491 175.396 174.900 0.009 0.000 0.998 103 G CA 0.071 45.177 45.100 0.009 0.000 0.621 103 G HN 0.879 nan 8.290 nan 0.000 0.524 104 A N 0.401 123.227 122.820 0.009 0.000 2.511 104 A HA 0.585 4.905 4.320 0.000 0.000 0.242 104 A C 0.756 178.347 177.584 0.010 0.000 1.069 104 A CA 0.805 52.847 52.037 0.009 0.000 0.763 104 A CB 0.158 19.163 19.000 0.009 0.000 1.001 104 A HN 0.713 nan 8.150 nan 0.000 0.498 105 R N 1.166 121.672 120.500 0.009 0.000 2.340 105 R HA 0.457 4.797 4.340 0.000 0.000 0.300 105 R C -0.442 175.863 176.300 0.008 0.000 1.069 105 R CA -0.094 56.011 56.100 0.009 0.000 0.984 105 R CB 0.517 30.821 30.300 0.008 0.000 1.003 105 R HN 0.731 nan 8.270 nan 0.000 0.459 106 V N 0.696 120.615 119.914 0.008 0.000 2.914 106 V HA 0.851 4.971 4.120 0.000 0.000 0.314 106 V C -0.559 175.535 176.094 0.000 0.000 1.084 106 V CA -1.208 61.095 62.300 0.005 0.000 0.963 106 V CB 1.841 33.668 31.823 0.006 0.000 1.025 106 V HN 0.844 nan 8.190 nan 0.000 0.432 107 A N 4.168 126.986 122.820 -0.003 0.000 2.276 107 A HA 0.861 5.181 4.320 0.000 0.000 0.316 107 A C -0.552 177.022 177.584 -0.017 0.000 1.229 107 A CA -0.621 51.411 52.037 -0.009 0.000 0.851 107 A CB 0.391 19.388 19.000 -0.006 0.000 1.165 107 A HN 0.934 nan 8.150 nan 0.000 0.513 108 L N 2.690 123.896 121.223 -0.029 0.000 2.346 108 L HA 0.390 4.730 4.340 0.000 0.000 0.276 108 L C 0.490 177.327 176.870 -0.055 0.000 1.006 108 L CA -0.965 53.846 54.840 -0.047 0.000 0.817 108 L CB 1.527 43.546 42.059 -0.067 0.000 1.272 108 L HN 0.801 nan 8.230 nan 0.000 0.421 109 N N 2.298 120.962 118.700 -0.060 0.000 2.447 109 N HA -0.040 4.700 4.740 0.000 0.000 0.263 109 N C 0.615 176.074 175.510 -0.085 0.000 1.226 109 N CA 0.348 53.361 53.050 -0.062 0.000 0.906 109 N CB 1.211 39.662 38.487 -0.059 0.000 1.060 109 N HN 0.726 nan 8.380 nan 0.000 0.468 110 Q N 2.040 121.796 119.800 -0.073 0.000 2.170 110 Q HA -0.197 4.143 4.340 0.000 0.000 0.203 110 Q C 0.963 176.903 176.000 -0.100 0.000 0.976 110 Q CA 1.586 57.339 55.803 -0.083 0.000 0.858 110 Q CB 0.237 28.941 28.738 -0.057 0.000 0.907 110 Q HN 0.638 nan 8.270 nan 0.000 0.433 111 Q N -1.193 118.556 119.800 -0.084 0.000 2.123 111 Q HA -0.052 4.289 4.340 0.000 0.000 0.196 111 Q C 1.821 177.761 176.000 -0.100 0.000 0.958 111 Q CA 1.751 57.508 55.803 -0.078 0.000 0.841 111 Q CB 0.237 28.943 28.738 -0.053 0.000 0.915 111 Q HN 0.460 nan 8.270 nan 0.000 0.455 112 T N -3.213 111.278 114.554 -0.105 0.000 3.010 112 T HA 0.261 4.611 4.350 0.000 0.000 0.257 112 T C 0.708 175.314 174.700 -0.155 0.000 1.020 112 T CA -0.210 61.826 62.100 -0.107 0.000 0.938 112 T CB 0.121 68.949 68.868 -0.068 0.000 1.049 112 T HN 0.222 nan 8.240 nan 0.000 0.522 113 L N -0.049 121.059 121.223 -0.193 0.000 4.137 113 L HA -0.217 4.123 4.340 0.000 0.000 0.421 113 L C 0.980 177.782 176.870 -0.113 0.000 1.162 113 L CA 0.047 54.764 54.840 -0.206 0.000 0.978 113 L CB -2.672 39.148 42.059 -0.398 0.000 1.957 113 L HN 0.598 nan 8.230 nan 0.000 0.978 114 A N 0.469 123.240 122.820 -0.082 0.000 2.540 114 A HA 0.364 4.684 4.320 0.000 0.000 0.239 114 A C 0.448 178.006 177.584 -0.044 0.000 1.061 114 A CA 0.043 52.048 52.037 -0.053 0.000 0.758 114 A CB 0.046 19.016 19.000 -0.050 0.000 0.991 114 A HN 0.311 nan 8.150 nan 0.000 0.502 115 I N 3.389 123.941 120.570 -0.031 0.000 2.436 115 I HA 0.052 4.222 4.170 0.000 0.000 0.289 115 I C 0.983 177.089 176.117 -0.018 0.000 1.083 115 I CA -0.034 61.254 61.300 -0.020 0.000 1.372 115 I CB 0.927 38.921 38.000 -0.010 0.000 1.408 115 I HN 0.473 nan 8.210 nan 0.000 0.516 116 V N 5.750 125.657 119.914 -0.012 0.000 2.672 116 V HA 0.139 4.259 4.120 0.000 0.000 0.242 116 V C 0.520 176.624 176.094 0.017 0.000 1.059 116 V CA 1.002 63.302 62.300 0.001 0.000 1.081 116 V CB -0.251 31.570 31.823 -0.003 0.000 0.752 116 V HN 0.744 nan 8.190 nan 0.000 0.472 117 N N -0.965 117.741 118.700 0.011 0.000 2.331 117 N HA 0.397 5.138 4.740 0.000 0.000 0.280 117 N C -1.184 174.333 175.510 0.011 0.000 1.155 117 N CA -0.305 52.755 53.050 0.017 0.000 0.822 117 N CB 2.819 41.314 38.487 0.014 0.000 1.619 117 N HN -0.108 nan 8.380 nan 0.000 0.476 118 V N 1.862 121.784 119.914 0.013 0.000 2.583 118 V HA 0.271 4.391 4.120 0.000 0.000 0.287 118 V C 0.123 176.222 176.094 0.009 0.000 1.051 118 V CA -0.437 61.869 62.300 0.010 0.000 1.010 118 V CB 0.856 32.686 31.823 0.012 0.000 0.988 118 V HN 0.413 nan 8.190 nan 0.000 0.478 119 L N 6.844 128.071 121.223 0.007 0.000 2.352 119 L HA 0.608 4.948 4.340 0.000 0.000 0.269 119 L C -1.471 175.402 176.870 0.005 0.000 1.034 119 L CA -2.008 52.835 54.840 0.005 0.000 0.806 119 L CB 0.709 42.771 42.059 0.004 0.000 1.244 119 L HN 0.493 nan 8.230 nan 0.000 0.447 120 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