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 1xxb_1_A DATA FIRST_RESID 82 DATA SEQUENCE LKNLVLDIDY NDAVVVIHTS PGAAQLIARL LDSLGKAEGI LGTIAGDDTI DATA SEQUENCE FTTPANGFTV KDLYEAILEL F 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 82 L HA 0.000 nan 4.340 nan 0.000 0.000 82 L C 0.000 176.844 176.870 -0.044 0.000 0.000 82 L CA 0.000 54.814 54.840 -0.043 0.000 0.000 82 L CB 0.000 42.042 42.059 -0.028 0.000 0.000 83 K N 0.896 121.260 120.400 -0.061 0.000 2.450 83 K HA -0.377 3.943 4.320 0.000 0.000 0.211 83 K C 1.284 177.883 176.600 -0.002 0.000 0.957 83 K CA 2.628 58.886 56.287 -0.048 0.000 0.914 83 K CB -0.473 32.015 32.500 -0.021 0.000 1.105 83 K HN 0.684 nan 8.250 nan 0.000 0.505 84 N N 1.402 120.106 118.700 0.006 0.000 2.122 84 N HA -0.231 4.509 4.740 0.000 0.000 0.199 84 N C 1.559 177.088 175.510 0.032 0.000 1.007 84 N CA 2.055 55.118 53.050 0.021 0.000 0.892 84 N CB -0.521 37.974 38.487 0.013 0.000 1.050 84 N HN 0.315 nan 8.380 nan 0.000 0.468 85 L N -0.431 120.804 121.223 0.020 0.000 2.137 85 L HA -0.114 4.226 4.340 0.000 0.000 0.213 85 L C 0.499 177.407 176.870 0.064 0.000 1.085 85 L CA 0.554 55.413 54.840 0.031 0.000 0.760 85 L CB -0.455 41.610 42.059 0.010 0.000 0.893 85 L HN 0.016 nan 8.230 nan 0.000 0.434 86 V N 1.463 121.427 119.914 0.083 0.000 2.370 86 V HA -0.019 4.101 4.120 0.000 0.000 0.257 86 V C 1.138 177.324 176.094 0.153 0.000 1.064 86 V CA -0.250 62.143 62.300 0.156 0.000 0.975 86 V CB 0.847 32.823 31.823 0.256 0.000 1.067 86 V HN 0.135 nan 8.190 nan 0.000 0.485 87 L N 4.114 125.426 121.223 0.148 0.000 1.913 87 L HA 0.008 4.348 4.340 0.000 0.000 0.217 87 L C 0.938 177.887 176.870 0.132 0.000 1.086 87 L CA 1.647 56.562 54.840 0.125 0.000 0.772 87 L CB -0.439 41.690 42.059 0.116 0.000 0.887 87 L HN 0.946 nan 8.230 nan 0.000 0.432 88 D N -1.948 118.549 120.400 0.162 0.000 2.419 88 D HA 0.588 5.228 4.640 0.000 0.000 0.234 88 D C -0.725 175.700 176.300 0.209 0.000 1.014 88 D CA -0.427 53.665 54.000 0.154 0.000 0.919 88 D CB 1.514 42.368 40.800 0.091 0.000 1.366 88 D HN 0.078 nan 8.370 nan 0.000 0.490 89 I N 0.289 120.976 120.570 0.195 0.000 2.545 89 I HA 0.576 4.746 4.170 0.000 0.000 0.292 89 I C -0.965 175.355 176.117 0.339 0.000 1.040 89 I CA -0.744 60.701 61.300 0.243 0.000 1.068 89 I CB 1.929 40.021 38.000 0.154 0.000 1.251 89 I HN 0.485 nan 8.210 nan 0.000 0.424 90 D N 3.777 124.340 120.400 0.273 0.000 2.779 90 D HA 0.558 5.198 4.640 0.000 0.000 0.331 90 D C -1.717 174.612 176.300 0.049 0.000 1.331 90 D CA -0.047 53.965 54.000 0.022 0.000 0.866 90 D CB 1.980 42.762 40.800 -0.030 0.000 1.409 90 D HN 0.431 nan 8.370 nan 0.000 0.486 91 Y N -1.082 119.028 120.300 -0.316 0.000 2.871 91 Y HA 0.693 5.243 4.550 0.000 0.000 0.331 91 Y C -0.855 174.927 175.900 -0.196 0.000 1.378 91 Y CA -0.751 57.207 58.100 -0.235 0.000 1.079 91 Y CB 0.234 38.555 38.460 -0.232 0.000 1.441 91 Y HN 0.558 nan 8.280 nan 0.000 0.446 92 N N -1.339 117.327 118.700 -0.057 0.000 3.667 92 N HA 0.117 4.857 4.740 0.000 0.000 0.347 92 N C 0.042 175.563 175.510 0.018 0.000 1.550 92 N CA 0.194 53.166 53.050 -0.131 0.000 0.731 92 N CB -0.448 37.960 38.487 -0.131 0.000 2.741 92 N HN 0.742 nan 8.380 nan 0.000 0.555 93 D N -0.470 119.918 120.400 -0.020 0.000 2.144 93 D HA -0.015 4.625 4.640 0.000 0.000 0.199 93 D C 1.204 177.512 176.300 0.013 0.000 0.984 93 D CA 1.882 55.886 54.000 0.005 0.000 0.834 93 D CB -0.316 40.477 40.800 -0.012 0.000 0.955 93 D HN 0.577 nan 8.370 nan 0.000 0.465 94 A N 0.496 123.308 122.820 -0.014 0.000 1.969 94 A HA 0.402 4.722 4.320 0.000 0.000 0.205 94 A C 1.233 178.791 177.584 -0.043 0.000 1.364 94 A CA 0.949 52.973 52.037 -0.022 0.000 0.756 94 A CB 0.211 19.193 19.000 -0.031 0.000 0.988 94 A HN 0.288 nan 8.150 nan 0.000 0.490 95 V N -3.454 116.396 119.914 -0.106 0.000 3.167 95 V HA 0.786 4.906 4.120 0.000 0.000 0.310 95 V C -0.775 175.245 176.094 -0.123 0.000 1.207 95 V CA -0.961 61.248 62.300 -0.151 0.000 1.059 95 V CB 1.463 33.078 31.823 -0.347 0.000 1.079 95 V HN 0.076 nan 8.190 nan 0.000 0.446 96 V N 1.032 120.890 119.914 -0.094 0.000 2.483 96 V HA 0.620 4.740 4.120 0.000 0.000 0.295 96 V C -0.317 175.734 176.094 -0.073 0.000 1.035 96 V CA -0.453 61.846 62.300 -0.003 0.000 0.896 96 V CB 1.623 33.476 31.823 0.050 0.000 0.986 96 V HN 0.752 nan 8.190 nan 0.000 0.447 97 V N 6.212 126.109 119.914 -0.028 0.000 2.350 97 V HA 0.480 4.600 4.120 0.000 0.000 0.285 97 V C -0.218 175.923 176.094 0.078 0.000 1.014 97 V CA -0.327 61.968 62.300 -0.007 0.000 0.831 97 V CB 1.430 33.234 31.823 -0.031 0.000 1.000 97 V HN 0.660 nan 8.190 nan 0.000 0.433 98 I N 4.736 125.340 120.570 0.056 0.000 2.321 98 I HA 0.440 4.610 4.170 0.000 0.000 0.291 98 I C -0.136 175.993 176.117 0.021 0.000 0.998 98 I CA -0.477 60.883 61.300 0.100 0.000 1.227 98 I CB 0.949 39.021 38.000 0.119 0.000 1.368 98 I HN 0.601 nan 8.210 nan 0.000 0.466 99 H N 3.230 122.373 119.070 0.122 0.000 2.483 99 H HA 0.601 5.157 4.556 0.000 0.000 0.338 99 H C 0.265 175.652 175.328 0.099 0.000 1.152 99 H CA -0.233 55.877 56.048 0.104 0.000 1.264 99 H CB 1.589 31.403 29.762 0.086 0.000 1.510 99 H HN 0.649 nan 8.280 nan 0.000 0.530 100 T N -1.592 113.071 114.554 0.183 0.000 2.838 100 T HA 0.528 4.878 4.350 0.000 0.000 0.292 100 T C -0.295 174.466 174.700 0.103 0.000 1.113 100 T CA -1.209 60.966 62.100 0.126 0.000 1.008 100 T CB 1.056 69.975 68.868 0.085 0.000 1.259 100 T HN 0.438 nan 8.240 nan 0.000 0.520 101 S N 2.321 118.064 115.700 0.072 0.000 2.580 101 S HA 0.425 4.895 4.470 0.000 0.000 0.274 101 S C -2.419 172.208 174.600 0.045 0.000 1.329 101 S CA -0.672 57.561 58.200 0.054 0.000 1.036 101 S CB -0.055 63.168 63.200 0.039 0.000 0.919 101 S HN 0.614 nan 8.310 nan 0.000 0.515 102 P HA -0.013 nan 4.420 nan 0.000 0.261 102 P C 1.022 178.335 177.300 0.021 0.000 1.158 102 P CA 1.570 64.688 63.100 0.030 0.000 0.758 102 P CB -0.079 31.635 31.700 0.024 0.000 0.763 103 G N 2.980 111.789 108.800 0.017 0.000 2.245 103 G HA2 -0.349 3.611 3.960 0.000 0.000 0.264 103 G HA3 -0.349 3.611 3.960 0.000 0.000 0.264 103 G C 0.974 175.880 174.900 0.009 0.000 0.985 103 G CA 0.368 45.474 45.100 0.010 0.000 0.625 103 G HN 0.747 nan 8.290 nan 0.000 0.536 104 A N 0.177 123.007 122.820 0.016 0.000 2.275 104 A HA 0.744 5.064 4.320 0.000 0.000 0.212 104 A C 2.491 180.087 177.584 0.019 0.000 1.201 104 A CA 1.464 53.510 52.037 0.014 0.000 0.843 104 A CB -0.398 18.611 19.000 0.016 0.000 0.873 104 A HN 1.702 nan 8.150 nan 0.000 0.492 105 A N -0.468 122.365 122.820 0.022 0.000 1.940 105 A HA -0.208 4.112 4.320 0.000 0.000 0.219 105 A C 2.043 179.638 177.584 0.019 0.000 1.176 105 A CA 1.610 53.661 52.037 0.024 0.000 0.631 105 A CB -0.344 18.661 19.000 0.008 0.000 0.814 105 A HN 0.456 nan 8.150 nan 0.000 0.446 106 Q N -0.967 118.837 119.800 0.007 0.000 2.311 106 Q HA 0.066 4.406 4.340 0.000 0.000 0.203 106 Q C 2.006 178.007 176.000 0.002 0.000 0.954 106 Q CA 0.526 56.331 55.803 0.003 0.000 0.885 106 Q CB -0.082 28.654 28.738 -0.003 0.000 0.963 106 Q HN 0.729 nan 8.270 nan 0.000 0.471 107 L N -0.225 120.998 121.223 -0.000 0.000 2.102 107 L HA -0.072 4.268 4.340 0.000 0.000 0.202 107 L C 1.907 178.766 176.870 -0.018 0.000 1.076 107 L CA 0.623 55.456 54.840 -0.011 0.000 0.761 107 L CB -0.033 42.016 42.059 -0.017 0.000 0.921 107 L HN 0.137 nan 8.230 nan 0.000 0.444 108 I N 0.477 121.042 120.570 -0.008 0.000 2.353 108 I HA -0.160 4.010 4.170 0.000 0.000 0.248 108 I C 2.857 179.003 176.117 0.050 0.000 1.119 108 I CA 1.316 62.609 61.300 -0.011 0.000 1.417 108 I CB -1.564 36.452 38.000 0.028 0.000 1.078 108 I HN 0.187 nan 8.210 nan 0.000 0.421 109 A N 0.651 123.507 122.820 0.060 0.000 1.978 109 A HA -0.246 4.074 4.320 0.000 0.000 0.220 109 A C 2.508 180.119 177.584 0.045 0.000 1.170 109 A CA 1.727 53.805 52.037 0.068 0.000 0.636 109 A CB -0.713 18.315 19.000 0.046 0.000 0.810 109 A HN 0.381 nan 8.150 nan 0.000 0.448 110 R N -0.558 119.954 120.500 0.020 0.000 2.115 110 R HA 0.004 4.344 4.340 0.000 0.000 0.230 110 R C 1.931 178.232 176.300 0.001 0.000 1.111 110 R CA 1.115 57.219 56.100 0.005 0.000 0.976 110 R CB -0.343 29.953 30.300 -0.007 0.000 0.870 110 R HN 0.531 nan 8.270 nan 0.000 0.445 111 L N 0.320 121.539 121.223 -0.007 0.000 2.017 111 L HA -0.216 4.124 4.340 0.000 0.000 0.208 111 L C 2.020 178.910 176.870 0.034 0.000 1.073 111 L CA 0.886 55.712 54.840 -0.022 0.000 0.745 111 L CB -0.300 41.694 42.059 -0.107 0.000 0.894 111 L HN 0.252 nan 8.230 nan 0.000 0.432 112 L N -0.255 121.018 121.223 0.084 0.000 2.079 112 L HA -0.261 4.079 4.340 0.000 0.000 0.210 112 L C 1.760 178.653 176.870 0.038 0.000 1.081 112 L CA 1.699 56.595 54.840 0.093 0.000 0.752 112 L CB -1.062 41.060 42.059 0.105 0.000 0.896 112 L HN 0.251 nan 8.230 nan 0.000 0.433 113 D N -1.615 118.800 120.400 0.024 0.000 2.392 113 D HA -0.090 4.551 4.640 0.000 0.000 0.228 113 D C 2.146 178.446 176.300 0.001 0.000 1.003 113 D CA 0.867 54.872 54.000 0.007 0.000 0.917 113 D CB -0.033 40.770 40.800 0.005 0.000 0.890 113 D HN 0.398 nan 8.370 nan 0.000 0.532 114 S N -1.116 114.587 115.700 0.005 0.000 2.496 114 S HA 0.057 4.527 4.470 0.000 0.000 0.224 114 S C 1.517 176.116 174.600 -0.002 0.000 0.996 114 S CA -0.055 58.145 58.200 0.000 0.000 0.927 114 S CB -0.016 63.185 63.200 0.001 0.000 0.774 114 S HN 0.171 nan 8.310 nan 0.000 0.524 115 L N 1.302 122.523 121.223 -0.003 0.000 1.958 115 L HA 0.458 4.798 4.340 0.000 0.000 0.215 115 L C 1.493 178.342 176.870 -0.035 0.000 1.146 115 L CA 0.903 55.731 54.840 -0.020 0.000 1.182 115 L CB -0.968 41.074 42.059 -0.029 0.000 1.060 115 L HN 0.635 nan 8.230 nan 0.000 0.623 116 G N -1.661 107.105 108.800 -0.057 0.000 2.355 116 G HA2 -0.105 3.855 3.960 0.000 0.000 0.619 116 G HA3 -0.105 3.855 3.960 0.000 0.000 0.619 116 G C -0.189 174.648 174.900 -0.105 0.000 1.337 116 G CA -0.202 44.861 45.100 -0.062 0.000 0.993 116 G HN 0.196 nan 8.290 nan 0.000 0.599 117 K N -0.010 120.337 120.400 -0.088 0.000 2.059 117 K HA -0.120 4.201 4.320 0.000 0.000 0.212 117 K C 2.804 179.318 176.600 -0.143 0.000 1.050 117 K CA 2.053 58.273 56.287 -0.112 0.000 0.927 117 K CB -0.277 32.191 32.500 -0.053 0.000 0.714 117 K HN 0.876 nan 8.250 nan 0.000 0.447 118 A N 1.670 124.450 122.820 -0.067 0.000 2.259 118 A HA -0.125 4.195 4.320 0.000 0.000 0.212 118 A C 0.786 178.357 177.584 -0.021 0.000 1.178 118 A CA 1.284 53.316 52.037 -0.008 0.000 0.734 118 A CB -0.177 18.834 19.000 0.018 0.000 0.774 118 A HN 0.368 nan 8.150 nan 0.000 0.481 119 E N -2.174 117.913 120.200 -0.188 0.000 2.876 119 E HA 0.353 4.703 4.350 0.000 0.000 0.208 119 E C 0.953 177.190 176.600 -0.605 0.000 0.981 119 E CA 0.495 56.770 56.400 -0.208 0.000 1.174 119 E CB -0.586 29.062 29.700 -0.087 0.000 1.047 119 E HN 0.777 nan 8.360 nan 0.000 0.477 120 G N 1.880 109.901 108.800 -1.298 0.000 2.490 120 G HA2 -0.287 3.673 3.960 0.000 0.000 0.214 120 G HA3 -0.287 3.673 3.960 0.000 0.000 0.214 120 G C 0.364 174.891 174.900 -0.622 0.000 1.151 120 G CA -0.117 44.044 45.100 -1.565 0.000 0.684 120 G HN 0.289 nan 8.290 nan 0.000 0.518 121 I N 2.188 122.537 120.570 -0.368 0.000 2.742 121 I HA 0.073 4.243 4.170 0.000 0.000 0.287 121 I C 1.707 177.731 176.117 -0.156 0.000 1.186 121 I CA 0.157 61.339 61.300 -0.195 0.000 1.417 121 I CB 1.011 38.938 38.000 -0.123 0.000 1.377 121 I HN 0.329 nan 8.210 nan 0.000 0.556 122 L N 7.207 128.368 121.223 -0.105 0.000 2.316 122 L HA 0.466 4.806 4.340 0.000 0.000 0.207 122 L C 0.712 177.561 176.870 -0.034 0.000 1.070 122 L CA 1.091 55.894 54.840 -0.063 0.000 0.820 122 L CB 0.111 42.147 42.059 -0.039 0.000 0.992 122 L HN 0.662 nan 8.230 nan 0.000 0.466 123 G N -2.016 106.771 108.800 -0.022 0.000 2.523 123 G HA2 0.512 4.472 3.960 0.000 0.000 0.291 123 G HA3 0.512 4.472 3.960 0.000 0.000 0.291 123 G C -1.555 173.354 174.900 0.015 0.000 1.450 123 G CA -0.188 44.911 45.100 -0.002 0.000 0.790 123 G HN -0.095 nan 8.290 nan 0.000 0.496 124 T N 0.403 114.972 114.554 0.025 0.000 3.041 124 T HA 0.595 4.945 4.350 0.000 0.000 0.321 124 T C -0.823 173.900 174.700 0.039 0.000 1.184 124 T CA -0.316 61.810 62.100 0.044 0.000 1.050 124 T CB 1.344 70.236 68.868 0.040 0.000 1.159 124 T HN 0.523 nan 8.240 nan 0.000 0.469 125 I N 2.143 122.744 120.570 0.052 0.000 2.498 125 I HA 0.741 4.911 4.170 0.000 0.000 0.290 125 I C -0.220 175.896 176.117 -0.002 0.000 1.032 125 I CA -1.042 60.266 61.300 0.013 0.000 1.073 125 I CB 1.871 39.864 38.000 -0.012 0.000 1.251 125 I HN 0.744 nan 8.210 nan 0.000 0.426 126 A N 3.842 126.650 122.820 -0.020 0.000 2.374 126 A HA 0.886 5.206 4.320 0.000 0.000 0.317 126 A C 0.114 177.664 177.584 -0.057 0.000 1.094 126 A CA -0.210 51.811 52.037 -0.027 0.000 0.765 126 A CB 1.603 20.602 19.000 -0.002 0.000 1.268 126 A HN 0.844 nan 8.150 nan 0.000 0.438 127 G N -0.637 108.119 108.800 -0.072 0.000 2.968 127 G HA2 0.243 4.203 3.960 0.000 0.000 0.206 127 G HA3 0.243 4.203 3.960 0.000 0.000 0.206 127 G C 0.537 175.413 174.900 -0.040 0.000 2.051 127 G CA 1.015 46.071 45.100 -0.073 0.000 0.773 127 G HN 0.663 nan 8.290 nan 0.000 0.741 128 D N -0.350 120.031 120.400 -0.032 0.000 2.615 128 D HA -0.001 4.639 4.640 0.000 0.000 0.259 128 D C 0.347 176.648 176.300 0.001 0.000 0.999 128 D CA 1.181 55.174 54.000 -0.011 0.000 0.938 128 D CB 0.531 41.328 40.800 -0.006 0.000 1.121 128 D HN 0.313 nan 8.370 nan 0.000 0.487 129 D N -0.400 120.002 120.400 0.003 0.000 2.712 129 D HA 0.149 4.789 4.640 0.000 0.000 0.300 129 D C -0.894 175.403 176.300 -0.005 0.000 1.521 129 D CA -0.225 53.791 54.000 0.026 0.000 0.790 129 D CB 0.362 41.200 40.800 0.062 0.000 1.155 129 D HN -0.191 nan 8.370 nan 0.000 0.456 130 T N 0.295 114.813 114.554 -0.060 0.000 2.952 130 T HA 0.580 4.930 4.350 0.000 0.000 0.305 130 T C -0.743 173.921 174.700 -0.059 0.000 1.064 130 T CA -0.466 61.548 62.100 -0.143 0.000 1.008 130 T CB 1.675 70.435 68.868 -0.179 0.000 1.078 130 T HN 0.045 nan 8.240 nan 0.000 0.459 131 I N 2.600 123.186 120.570 0.026 0.000 2.466 131 I HA 0.495 4.665 4.170 0.000 0.000 0.289 131 I C -1.194 175.112 176.117 0.316 0.000 1.026 131 I CA -0.721 60.645 61.300 0.111 0.000 1.078 131 I CB 1.621 39.678 38.000 0.094 0.000 1.249 131 I HN 0.466 nan 8.210 nan 0.000 0.429 132 F N 4.208 124.143 119.950 -0.026 0.000 2.311 132 F HA 0.380 4.907 4.527 0.000 0.000 0.371 132 F C 0.591 176.388 175.800 -0.005 0.000 1.083 132 F CA -0.839 57.153 58.000 -0.014 0.000 1.113 132 F CB 1.498 40.491 39.000 -0.012 0.000 1.349 132 F HN 0.277 nan 8.300 nan 0.000 0.470 133 T N 2.155 116.776 114.554 0.111 0.000 2.902 133 T HA 0.581 4.931 4.350 0.000 0.000 0.283 133 T C -0.317 174.389 174.700 0.010 0.000 1.009 133 T CA -0.142 61.990 62.100 0.054 0.000 1.051 133 T CB 1.269 70.153 68.868 0.026 0.000 0.999 133 T HN 0.561 nan 8.240 nan 0.000 0.474 134 T N 4.475 119.031 114.554 0.004 0.000 2.893 134 T HA 0.688 5.038 4.350 0.000 0.000 0.291 134 T C -2.862 171.819 174.700 -0.032 0.000 1.028 134 T CA -1.821 60.273 62.100 -0.011 0.000 0.995 134 T CB 1.579 70.453 68.868 0.011 0.000 1.051 134 T HN 0.428 nan 8.240 nan 0.000 0.470 135 P HA 0.450 nan 4.420 nan 0.000 0.279 135 P C -1.137 176.151 177.300 -0.020 0.000 1.239 135 P CA -0.381 62.696 63.100 -0.039 0.000 0.789 135 P CB 0.669 32.381 31.700 0.019 0.000 0.933 136 A N 3.262 126.044 122.820 -0.065 0.000 2.296 136 A HA 0.259 4.579 4.320 0.000 0.000 0.264 136 A C 0.340 177.982 177.584 0.098 0.000 1.097 136 A CA -0.400 51.628 52.037 -0.015 0.000 0.811 136 A CB -0.181 18.769 19.000 -0.083 0.000 1.072 136 A HN 0.502 nan 8.150 nan 0.000 0.495 137 N N -0.312 118.447 118.700 0.099 0.000 2.454 137 N HA 0.351 5.091 4.740 0.000 0.000 0.254 137 N C 1.127 176.760 175.510 0.206 0.000 1.228 137 N CA 1.606 54.728 53.050 0.119 0.000 0.900 137 N CB 1.048 39.579 38.487 0.074 0.000 1.089 137 N HN 1.171 nan 8.380 nan 0.000 0.449 138 G N 0.671 109.561 108.800 0.151 0.000 2.397 138 G HA2 -0.246 3.714 3.960 0.000 0.000 0.211 138 G HA3 -0.246 3.714 3.960 0.000 0.000 0.211 138 G C -0.095 174.793 174.900 -0.020 0.000 1.077 138 G CA -0.366 44.776 45.100 0.069 0.000 0.649 138 G HN 0.427 nan 8.290 nan 0.000 0.511 139 F N 2.073 122.015 119.950 -0.013 0.000 2.364 139 F HA 0.722 5.249 4.527 0.000 0.000 0.316 139 F C 1.153 176.940 175.800 -0.022 0.000 1.133 139 F CA 0.154 58.142 58.000 -0.021 0.000 1.051 139 F CB 1.150 40.134 39.000 -0.027 0.000 1.342 139 F HN 0.358 nan 8.300 nan 0.000 0.507 140 T N -3.212 111.441 114.554 0.166 0.000 2.907 140 T HA 0.435 4.785 4.350 0.000 0.000 0.290 140 T C 0.401 175.118 174.700 0.028 0.000 1.066 140 T CA -0.737 61.408 62.100 0.075 0.000 1.012 140 T CB 1.206 70.098 68.868 0.041 0.000 1.184 140 T HN 0.218 nan 8.240 nan 0.000 0.522 141 V N 1.206 121.121 119.914 0.001 0.000 2.720 141 V HA -0.091 4.029 4.120 0.000 0.000 0.256 141 V C 2.761 178.625 176.094 -0.383 0.000 1.082 141 V CA 1.648 63.900 62.300 -0.080 0.000 1.101 141 V CB -0.870 30.993 31.823 0.066 0.000 0.693 141 V HN 0.882 nan 8.190 nan 0.000 0.479 142 K N 0.265 120.511 120.400 -0.258 0.000 2.007 142 K HA -0.162 4.159 4.320 0.000 0.000 0.206 142 K C 1.862 178.359 176.600 -0.172 0.000 1.047 142 K CA 1.679 57.758 56.287 -0.347 0.000 0.937 142 K CB -0.378 32.121 32.500 -0.003 0.000 0.718 142 K HN 0.397 nan 8.250 nan 0.000 0.438 143 D N 1.745 122.120 120.400 -0.041 0.000 2.116 143 D HA -0.224 4.416 4.640 0.000 0.000 0.193 143 D C 1.854 178.172 176.300 0.030 0.000 0.998 143 D CA 0.709 54.733 54.000 0.040 0.000 0.836 143 D CB -0.368 40.523 40.800 0.152 0.000 0.951 143 D HN 0.140 nan 8.370 nan 0.000 0.449 144 L N 0.093 121.316 121.223 0.001 0.000 2.042 144 L HA -0.234 4.107 4.340 0.000 0.000 0.210 144 L C 2.277 179.080 176.870 -0.112 0.000 1.076 144 L CA 1.618 56.423 54.840 -0.058 0.000 0.749 144 L CB -0.803 41.211 42.059 -0.076 0.000 0.893 144 L HN 0.089 nan 8.230 nan 0.000 0.432 145 Y N 1.443 121.550 120.300 -0.321 0.000 2.070 145 Y HA -0.306 4.244 4.550 0.000 0.000 0.280 145 Y C 2.596 178.370 175.900 -0.211 0.000 1.148 145 Y CA 2.392 60.287 58.100 -0.342 0.000 1.125 145 Y CB -0.422 37.644 38.460 -0.656 0.000 0.975 145 Y HN 0.298 nan 8.280 nan 0.000 0.492 146 E N -0.204 119.832 120.200 -0.274 0.000 2.085 146 E HA -0.225 4.125 4.350 0.000 0.000 0.194 146 E C 2.324 178.787 176.600 -0.229 0.000 0.994 146 E CA 1.136 57.375 56.400 -0.268 0.000 0.801 146 E CB -0.400 29.254 29.700 -0.077 0.000 0.743 146 E HN 0.579 nan 8.360 nan 0.000 0.453 147 A N 0.571 123.301 122.820 -0.149 0.000 1.972 147 A HA -0.186 4.134 4.320 0.000 0.000 0.219 147 A C 2.035 179.533 177.584 -0.143 0.000 1.169 147 A CA 1.118 53.096 52.037 -0.098 0.000 0.635 147 A CB -0.311 18.663 19.000 -0.044 0.000 0.810 147 A HN 0.123 nan 8.150 nan 0.000 0.446 148 I N -0.350 120.063 120.570 -0.261 0.000 2.286 148 I HA -0.135 4.035 4.170 0.000 0.000 0.245 148 I C 2.317 178.158 176.117 -0.459 0.000 1.104 148 I CA 0.831 61.907 61.300 -0.373 0.000 1.397 148 I CB -0.502 37.195 38.000 -0.505 0.000 1.072 148 I HN 0.265 nan 8.210 nan 0.000 0.417 149 L N -0.153 120.789 121.223 -0.467 0.000 2.079 149 L HA -0.241 4.100 4.340 0.000 0.000 0.210 149 L C 2.487 179.302 176.870 -0.092 0.000 1.081 149 L CA 1.418 56.068 54.840 -0.318 0.000 0.752 149 L CB -0.635 41.214 42.059 -0.351 0.000 0.896 149 L HN 0.228 nan 8.230 nan 0.000 0.433 150 E N 0.548 120.694 120.200 -0.088 0.000 2.023 150 E HA -0.247 4.103 4.350 0.000 0.000 0.196 150 E C 2.132 178.766 176.600 0.056 0.000 1.003 150 E CA 1.376 57.767 56.400 -0.015 0.000 0.809 150 E CB -0.360 29.325 29.700 -0.025 0.000 0.755 150 E HN 0.163 nan 8.360 nan 0.000 0.449 151 L N 0.108 121.388 121.223 0.095 0.000 2.127 151 L HA -0.078 4.262 4.340 0.000 0.000 0.211 151 L C 0.470 177.543 176.870 0.339 0.000 1.089 151 L CA 1.288 56.253 54.840 0.209 0.000 0.757 151 L CB -0.748 41.474 42.059 0.270 0.000 0.899 151 L HN 0.077 nan 8.230 nan 0.000 0.434 152 F N 0.000 119.924 119.950 -0.043 0.000 0.000 152 F HA 0.000 4.527 4.527 0.000 0.000 0.000 152 F CA 0.000 57.981 58.000 -0.032 0.000 0.000 152 F CB 0.000 38.979 39.000 -0.034 0.000 0.000 152 F HN 0.000 nan 8.300 nan 0.000 0.000