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_F 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 0.000 176.788 176.870 -0.136 0.000 0.000 82 L CA 0.000 54.781 54.840 -0.098 0.000 0.000 82 L CB 0.000 42.005 42.059 -0.091 0.000 0.000 83 K N 0.718 121.023 120.400 -0.159 0.000 1.966 83 K HA -0.049 4.271 4.320 -0.000 0.000 0.290 83 K C 0.639 177.176 176.600 -0.105 0.000 1.683 83 K CA 0.315 56.492 56.287 -0.184 0.000 1.431 83 K CB -0.362 32.062 32.500 -0.127 0.000 1.924 83 K HN 0.431 nan 8.250 nan 0.000 0.441 84 N N 1.381 120.039 118.700 -0.069 0.000 2.521 84 N HA 0.141 4.881 4.740 -0.000 0.000 0.188 84 N C 1.307 176.797 175.510 -0.034 0.000 1.146 84 N CA 0.545 53.572 53.050 -0.037 0.000 0.893 84 N CB 0.190 38.661 38.487 -0.027 0.000 0.975 84 N HN 0.210 nan 8.380 nan 0.000 0.451 85 L N -0.668 120.522 121.223 -0.056 0.000 2.354 85 L HA 0.148 4.487 4.340 -0.000 0.000 0.212 85 L C 0.128 176.982 176.870 -0.027 0.000 1.091 85 L CA 0.238 55.053 54.840 -0.042 0.000 0.828 85 L CB 0.285 42.307 42.059 -0.061 0.000 0.973 85 L HN -0.115 nan 8.230 nan 0.000 0.461 86 V N 1.603 121.486 119.914 -0.052 0.000 2.381 86 V HA -0.042 4.078 4.120 -0.000 0.000 0.257 86 V C 1.258 177.386 176.094 0.056 0.000 1.057 86 V CA -0.103 62.197 62.300 -0.000 0.000 1.013 86 V CB 0.923 32.713 31.823 -0.056 0.000 1.069 86 V HN 0.184 nan 8.190 nan 0.000 0.484 87 L N 3.935 125.213 121.223 0.092 0.000 2.027 87 L HA 0.042 4.382 4.340 -0.000 0.000 0.206 87 L C 0.864 177.800 176.870 0.111 0.000 1.074 87 L CA 1.580 56.476 54.840 0.094 0.000 0.745 87 L CB -0.636 41.487 42.059 0.107 0.000 0.898 87 L HN 1.057 nan 8.230 nan 0.000 0.433 88 D N -3.119 117.382 120.400 0.169 0.000 2.725 88 D HA 0.408 5.048 4.640 -0.000 0.000 0.292 88 D C -0.848 175.589 176.300 0.227 0.000 1.288 88 D CA -0.485 53.619 54.000 0.173 0.000 0.784 88 D CB 0.867 41.744 40.800 0.128 0.000 1.308 88 D HN -0.095 nan 8.370 nan 0.000 0.429 89 I N 0.343 121.045 120.570 0.219 0.000 2.560 89 I HA 0.448 4.617 4.170 -0.000 0.000 0.283 89 I C -1.264 175.012 176.117 0.265 0.000 1.115 89 I CA -0.544 60.907 61.300 0.251 0.000 1.066 89 I CB 1.538 39.686 38.000 0.246 0.000 1.221 89 I HN 0.409 nan 8.210 nan 0.000 0.450 90 D N 4.418 124.940 120.400 0.204 0.000 2.758 90 D HA 0.723 5.363 4.640 -0.000 0.000 0.262 90 D C -1.164 175.209 176.300 0.121 0.000 1.113 90 D CA 0.081 54.106 54.000 0.043 0.000 1.114 90 D CB 1.928 42.708 40.800 -0.033 0.000 1.363 90 D HN 0.370 nan 8.370 nan 0.000 0.617 91 Y N -2.014 118.264 120.300 -0.038 0.000 2.965 91 Y HA 0.498 5.048 4.550 0.000 0.000 0.341 91 Y C -1.384 174.466 175.900 -0.084 0.000 1.443 91 Y CA -0.935 57.128 58.100 -0.062 0.000 1.101 91 Y CB -0.005 38.425 38.460 -0.049 0.000 1.969 91 Y HN 0.559 nan 8.280 nan 0.000 0.419 92 N N -1.796 117.116 118.700 0.354 0.000 3.575 92 N HA 0.181 4.921 4.740 -0.000 0.000 0.343 92 N C -0.403 175.205 175.510 0.163 0.000 1.574 92 N CA 0.117 53.280 53.050 0.189 0.000 0.832 92 N CB -0.118 38.383 38.487 0.023 0.000 2.151 92 N HN 0.594 nan 8.380 nan 0.000 0.552 93 D N -0.164 120.274 120.400 0.064 0.000 2.133 93 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 93 D C 1.291 177.588 176.300 -0.004 0.000 0.997 93 D CA 2.506 56.522 54.000 0.027 0.000 0.840 93 D CB -0.267 40.539 40.800 0.010 0.000 0.947 93 D HN 0.618 nan 8.370 nan 0.000 0.452 94 A N 0.480 123.284 122.820 -0.027 0.000 1.969 94 A HA 0.258 4.578 4.320 -0.000 0.000 0.205 94 A C 1.210 178.745 177.584 -0.081 0.000 1.364 94 A CA 0.566 52.573 52.037 -0.050 0.000 0.756 94 A CB 0.037 19.006 19.000 -0.052 0.000 0.988 94 A HN 0.155 nan 8.150 nan 0.000 0.490 95 V N -3.271 116.564 119.914 -0.132 0.000 3.204 95 V HA 0.800 4.920 4.120 -0.000 0.000 0.316 95 V C -0.645 175.380 176.094 -0.114 0.000 1.160 95 V CA -0.834 61.357 62.300 -0.182 0.000 1.044 95 V CB 1.623 33.191 31.823 -0.425 0.000 1.136 95 V HN 0.078 nan 8.190 nan 0.000 0.455 96 V N 1.585 121.445 119.914 -0.089 0.000 2.325 96 V HA 0.351 4.471 4.120 -0.000 0.000 0.280 96 V C -0.193 175.916 176.094 0.026 0.000 1.016 96 V CA -0.402 61.920 62.300 0.037 0.000 0.818 96 V CB 1.276 33.123 31.823 0.041 0.000 1.019 96 V HN 0.729 nan 8.190 nan 0.000 0.434 97 V N 6.703 126.633 119.914 0.026 0.000 2.427 97 V HA 0.353 4.473 4.120 -0.000 0.000 0.268 97 V C 0.213 176.382 176.094 0.126 0.000 1.046 97 V CA 0.013 62.361 62.300 0.081 0.000 0.970 97 V CB 0.943 32.820 31.823 0.089 0.000 1.001 97 V HN 0.619 nan 8.190 nan 0.000 0.476 98 I N 5.203 125.834 120.570 0.102 0.000 2.321 98 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 98 I C -0.155 175.973 176.117 0.018 0.000 0.998 98 I CA -0.471 60.907 61.300 0.131 0.000 1.227 98 I CB 0.909 39.017 38.000 0.181 0.000 1.368 98 I HN 0.610 nan 8.210 nan 0.000 0.466 99 H N 3.388 122.541 119.070 0.138 0.000 2.467 99 H HA 0.530 5.086 4.556 0.000 0.000 0.331 99 H C 0.236 175.612 175.328 0.081 0.000 1.120 99 H CA -0.126 55.982 56.048 0.100 0.000 1.270 99 H CB 1.557 31.369 29.762 0.083 0.000 1.466 99 H HN 0.640 nan 8.280 nan 0.000 0.504 100 T N -0.989 113.660 114.554 0.158 0.000 2.831 100 T HA 0.508 4.858 4.350 -0.000 0.000 0.287 100 T C -0.248 174.495 174.700 0.072 0.000 1.070 100 T CA -1.161 60.993 62.100 0.090 0.000 1.010 100 T CB 0.893 69.789 68.868 0.048 0.000 1.264 100 T HN 0.539 nan 8.240 nan 0.000 0.532 101 S N 1.077 116.800 115.700 0.038 0.000 2.593 101 S HA 0.441 4.910 4.470 -0.000 0.000 0.269 101 S C -2.643 171.971 174.600 0.023 0.000 1.334 101 S CA -1.001 57.214 58.200 0.026 0.000 1.015 101 S CB -0.587 62.618 63.200 0.009 0.000 0.912 101 S HN 0.660 nan 8.310 nan 0.000 0.541 102 P HA 0.213 nan 4.420 nan 0.000 0.266 102 P C 1.248 178.551 177.300 0.005 0.000 1.195 102 P CA 1.232 64.340 63.100 0.013 0.000 0.768 102 P CB 0.074 31.781 31.700 0.010 0.000 0.838 103 G N 2.492 111.293 108.800 0.001 0.000 2.435 103 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.245 103 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.245 103 G C 1.331 176.228 174.900 -0.005 0.000 1.073 103 G CA 0.645 45.743 45.100 -0.003 0.000 0.638 103 G HN 0.681 nan 8.290 nan 0.000 0.521 104 A N 0.860 123.678 122.820 -0.003 0.000 1.972 104 A HA 0.353 4.673 4.320 -0.000 0.000 0.219 104 A C 2.889 180.471 177.584 -0.003 0.000 1.169 104 A CA 2.793 54.825 52.037 -0.008 0.000 0.635 104 A CB -0.970 18.025 19.000 -0.010 0.000 0.810 104 A HN 2.084 nan 8.150 nan 0.000 0.446 105 A N -0.443 122.378 122.820 0.002 0.000 1.879 105 A HA -0.368 3.952 4.320 -0.000 0.000 0.222 105 A C 2.018 179.606 177.584 0.008 0.000 1.368 105 A CA 2.199 54.239 52.037 0.005 0.000 0.707 105 A CB -0.926 18.068 19.000 -0.010 0.000 0.846 105 A HN 0.528 nan 8.150 nan 0.000 0.468 106 Q N -0.787 119.013 119.800 0.000 0.000 2.248 106 Q HA -0.161 4.179 4.340 -0.000 0.000 0.208 106 Q C 2.182 178.186 176.000 0.007 0.000 0.984 106 Q CA 1.426 57.231 55.803 0.003 0.000 0.875 106 Q CB -0.449 28.287 28.738 -0.003 0.000 0.910 106 Q HN 0.762 nan 8.270 nan 0.000 0.433 107 L N -0.513 120.711 121.223 0.002 0.000 2.023 107 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 107 L C 2.118 178.993 176.870 0.008 0.000 1.073 107 L CA 0.555 55.395 54.840 -0.002 0.000 0.745 107 L CB -0.195 41.855 42.059 -0.016 0.000 0.900 107 L HN 0.153 nan 8.230 nan 0.000 0.435 108 I N 0.149 120.725 120.570 0.009 0.000 2.226 108 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 108 I C 2.709 178.895 176.117 0.115 0.000 1.100 108 I CA 1.568 62.894 61.300 0.042 0.000 1.374 108 I CB -0.823 37.203 38.000 0.044 0.000 1.057 108 I HN 0.168 nan 8.210 nan 0.000 0.413 109 A N 0.038 122.908 122.820 0.083 0.000 1.940 109 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 109 A C 2.496 180.114 177.584 0.057 0.000 1.176 109 A CA 1.802 53.883 52.037 0.074 0.000 0.631 109 A CB -0.714 18.314 19.000 0.046 0.000 0.814 109 A HN 0.382 nan 8.150 nan 0.000 0.446 110 R N -0.975 119.550 120.500 0.042 0.000 2.237 110 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 110 R C 1.832 178.156 176.300 0.041 0.000 1.080 110 R CA 1.023 57.141 56.100 0.030 0.000 0.995 110 R CB -0.251 30.060 30.300 0.018 0.000 0.875 110 R HN 0.461 nan 8.270 nan 0.000 0.462 111 L N 0.302 121.567 121.223 0.069 0.000 2.049 111 L HA -0.065 4.275 4.340 -0.000 0.000 0.203 111 L C 1.634 178.564 176.870 0.100 0.000 1.074 111 L CA 1.553 56.452 54.840 0.098 0.000 0.749 111 L CB -0.607 41.545 42.059 0.156 0.000 0.907 111 L HN 0.124 nan 8.230 nan 0.000 0.439 112 L N 0.075 121.363 121.223 0.108 0.000 2.079 112 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 112 L C 2.064 178.936 176.870 0.004 0.000 1.081 112 L CA 1.534 56.393 54.840 0.033 0.000 0.752 112 L CB -1.339 40.729 42.059 0.015 0.000 0.896 112 L HN 0.306 nan 8.230 nan 0.000 0.433 113 D N -1.290 119.120 120.400 0.016 0.000 2.351 113 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 113 D C 2.282 178.582 176.300 0.000 0.000 0.968 113 D CA 1.121 55.123 54.000 0.004 0.000 0.899 113 D CB 0.008 40.814 40.800 0.009 0.000 0.907 113 D HN 0.463 nan 8.370 nan 0.000 0.514 114 S N -0.646 115.059 115.700 0.007 0.000 2.436 114 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 114 S C 1.970 176.565 174.600 -0.009 0.000 1.014 114 S CA 0.102 58.305 58.200 0.005 0.000 0.950 114 S CB -0.186 63.025 63.200 0.017 0.000 0.784 114 S HN 0.182 nan 8.310 nan 0.000 0.504 115 L N 1.393 122.603 121.223 -0.023 0.000 1.960 115 L HA 0.285 4.625 4.340 -0.000 0.000 0.209 115 L C 1.780 178.619 176.870 -0.051 0.000 1.090 115 L CA 1.136 55.948 54.840 -0.048 0.000 0.759 115 L CB -1.829 40.181 42.059 -0.082 0.000 0.892 115 L HN 0.676 nan 8.230 nan 0.000 0.436 116 G N -0.820 107.944 108.800 -0.060 0.000 2.710 116 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.668 116 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.668 116 G C 0.254 175.107 174.900 -0.079 0.000 1.320 116 G CA -0.005 45.063 45.100 -0.053 0.000 0.860 116 G HN 0.256 nan 8.290 nan 0.000 0.538 117 K N 0.069 120.436 120.400 -0.055 0.000 2.052 117 K HA -0.193 4.127 4.320 -0.000 0.000 0.215 117 K C 3.025 179.587 176.600 -0.065 0.000 1.053 117 K CA 2.445 58.701 56.287 -0.052 0.000 0.934 117 K CB -0.432 32.065 32.500 -0.005 0.000 0.717 117 K HN 1.150 nan 8.250 nan 0.000 0.450 118 A N 2.078 124.883 122.820 -0.024 0.000 2.054 118 A HA -0.205 4.115 4.320 -0.000 0.000 0.223 118 A C 1.563 179.134 177.584 -0.022 0.000 1.169 118 A CA 1.883 53.928 52.037 0.013 0.000 0.655 118 A CB -0.333 18.676 19.000 0.014 0.000 0.812 118 A HN 0.402 nan 8.150 nan 0.000 0.462 119 E N -1.485 118.622 120.200 -0.155 0.000 2.465 119 E HA 0.325 4.675 4.350 -0.000 0.000 0.195 119 E C 0.986 177.195 176.600 -0.652 0.000 1.028 119 E CA 0.570 56.823 56.400 -0.246 0.000 0.899 119 E CB -0.506 29.093 29.700 -0.168 0.000 1.032 119 E HN 1.014 nan 8.360 nan 0.000 0.468 120 G N 1.533 109.729 108.800 -1.006 0.000 2.134 120 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.209 120 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.209 120 G C 0.009 174.498 174.900 -0.684 0.000 0.993 120 G CA -0.104 43.958 45.100 -1.730 0.000 0.669 120 G HN 0.341 nan 8.290 nan 0.000 0.519 121 I N 1.006 121.343 120.570 -0.388 0.000 2.339 121 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 121 I C 1.509 177.550 176.117 -0.126 0.000 0.994 121 I CA -0.887 60.284 61.300 -0.215 0.000 1.191 121 I CB 1.285 39.184 38.000 -0.169 0.000 1.343 121 I HN 0.082 nan 8.210 nan 0.000 0.458 122 L N 6.321 127.495 121.223 -0.082 0.000 2.034 122 L HA 0.287 4.627 4.340 -0.000 0.000 0.203 122 L C 0.814 177.669 176.870 -0.026 0.000 1.074 122 L CA 0.822 55.640 54.840 -0.036 0.000 0.748 122 L CB 0.166 42.215 42.059 -0.017 0.000 0.905 122 L HN 0.704 nan 8.230 nan 0.000 0.439 123 G N -1.568 107.219 108.800 -0.022 0.000 2.632 123 G HA2 0.476 4.436 3.960 -0.000 0.000 0.292 123 G HA3 0.476 4.436 3.960 -0.000 0.000 0.292 123 G C -1.503 173.399 174.900 0.004 0.000 1.465 123 G CA -0.334 44.762 45.100 -0.007 0.000 0.824 123 G HN -0.005 nan 8.290 nan 0.000 0.509 124 T N -0.037 114.524 114.554 0.013 0.000 2.906 124 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 124 T C -0.610 174.111 174.700 0.036 0.000 1.061 124 T CA -0.538 61.581 62.100 0.031 0.000 1.000 124 T CB 2.017 70.899 68.868 0.024 0.000 1.103 124 T HN 0.515 nan 8.240 nan 0.000 0.486 125 I N 1.269 121.869 120.570 0.050 0.000 2.610 125 I HA 0.594 4.764 4.170 -0.000 0.000 0.289 125 I C -0.664 175.453 176.117 -0.001 0.000 1.163 125 I CA -0.984 60.329 61.300 0.022 0.000 1.044 125 I CB 1.854 39.864 38.000 0.017 0.000 1.251 125 I HN 0.858 nan 8.210 nan 0.000 0.424 126 A N 4.073 126.882 122.820 -0.019 0.000 2.340 126 A HA 0.894 5.214 4.320 -0.000 0.000 0.331 126 A C 0.208 177.753 177.584 -0.065 0.000 1.140 126 A CA -0.089 51.925 52.037 -0.039 0.000 0.801 126 A CB 1.534 20.527 19.000 -0.010 0.000 1.234 126 A HN 0.831 nan 8.150 nan 0.000 0.469 127 G N -0.636 108.110 108.800 -0.090 0.000 2.992 127 G HA2 0.225 4.185 3.960 -0.000 0.000 0.201 127 G HA3 0.225 4.185 3.960 -0.000 0.000 0.201 127 G C 0.556 175.424 174.900 -0.053 0.000 2.057 127 G CA 0.980 46.029 45.100 -0.086 0.000 0.800 127 G HN 0.672 nan 8.290 nan 0.000 0.700 128 D N -0.545 119.827 120.400 -0.046 0.000 2.525 128 D HA -0.014 4.626 4.640 -0.000 0.000 0.248 128 D C 0.354 176.646 176.300 -0.013 0.000 1.000 128 D CA 1.103 55.089 54.000 -0.024 0.000 0.923 128 D CB 0.495 41.285 40.800 -0.017 0.000 1.101 128 D HN 0.305 nan 8.370 nan 0.000 0.493 129 D N -0.157 120.235 120.400 -0.013 0.000 2.692 129 D HA 0.121 4.761 4.640 -0.000 0.000 0.290 129 D C -0.797 175.501 176.300 -0.004 0.000 1.455 129 D CA -0.194 53.814 54.000 0.013 0.000 0.796 129 D CB 0.216 41.044 40.800 0.047 0.000 1.131 129 D HN -0.166 nan 8.370 nan 0.000 0.467 130 T N 0.189 114.699 114.554 -0.072 0.000 2.909 130 T HA 0.605 4.954 4.350 -0.000 0.000 0.299 130 T C -0.449 174.187 174.700 -0.106 0.000 1.073 130 T CA -0.546 61.454 62.100 -0.167 0.000 0.999 130 T CB 2.018 70.731 68.868 -0.258 0.000 1.098 130 T HN 0.049 nan 8.240 nan 0.000 0.477 131 I N 2.665 123.220 120.570 -0.025 0.000 2.476 131 I HA 0.365 4.535 4.170 -0.000 0.000 0.281 131 I C -1.228 175.044 176.117 0.259 0.000 1.040 131 I CA -0.669 60.674 61.300 0.073 0.000 1.094 131 I CB 1.184 39.236 38.000 0.087 0.000 1.219 131 I HN 0.450 nan 8.210 nan 0.000 0.450 132 F N 4.235 124.164 119.950 -0.034 0.000 2.411 132 F HA 0.469 4.996 4.527 -0.000 0.000 0.355 132 F C 0.756 176.546 175.800 -0.016 0.000 1.117 132 F CA -0.513 57.474 58.000 -0.022 0.000 1.139 132 F CB 1.562 40.552 39.000 -0.017 0.000 1.120 132 F HN 0.265 nan 8.300 nan 0.000 0.493 133 T N 2.000 116.614 114.554 0.101 0.000 2.926 133 T HA 0.642 4.992 4.350 -0.000 0.000 0.289 133 T C -0.904 173.782 174.700 -0.024 0.000 1.054 133 T CA -0.389 61.730 62.100 0.030 0.000 1.015 133 T CB 1.745 70.611 68.868 -0.004 0.000 1.167 133 T HN 0.626 nan 8.240 nan 0.000 0.526 134 T N 3.318 117.851 114.554 -0.034 0.000 3.032 134 T HA 0.637 4.987 4.350 -0.000 0.000 0.312 134 T C -2.934 171.729 174.700 -0.063 0.000 1.078 134 T CA -1.507 60.565 62.100 -0.047 0.000 1.028 134 T CB 1.763 70.618 68.868 -0.022 0.000 1.091 134 T HN 0.467 nan 8.240 nan 0.000 0.457 135 P HA 0.479 nan 4.420 nan 0.000 0.274 135 P C -0.978 176.314 177.300 -0.014 0.000 1.246 135 P CA -0.421 62.632 63.100 -0.078 0.000 0.795 135 P CB 0.759 32.435 31.700 -0.039 0.000 1.006 136 A N 1.590 124.417 122.820 0.012 0.000 2.282 136 A HA 0.306 4.626 4.320 -0.000 0.000 0.319 136 A C 0.404 178.140 177.584 0.254 0.000 1.121 136 A CA -0.609 51.495 52.037 0.113 0.000 0.836 136 A CB -0.273 18.786 19.000 0.098 0.000 1.146 136 A HN 0.600 nan 8.150 nan 0.000 0.494 137 N N 0.153 118.942 118.700 0.149 0.000 2.315 137 N HA 0.290 5.030 4.740 -0.000 0.000 0.270 137 N C 1.013 176.569 175.510 0.077 0.000 1.329 137 N CA 2.045 55.152 53.050 0.095 0.000 0.860 137 N CB 0.169 38.683 38.487 0.046 0.000 1.095 137 N HN 1.343 nan 8.380 nan 0.000 0.487 138 G N 1.752 110.537 108.800 -0.026 0.000 2.296 138 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.188 138 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.188 138 G C -0.544 173.989 174.900 -0.611 0.000 1.000 138 G CA -0.215 44.681 45.100 -0.339 0.000 0.672 138 G HN 0.466 nan 8.290 nan 0.000 0.483 139 F N 1.397 121.327 119.950 -0.035 0.000 2.591 139 F HA 0.700 5.227 4.527 -0.000 0.000 0.309 139 F C 0.609 176.375 175.800 -0.056 0.000 1.098 139 F CA -0.422 57.551 58.000 -0.045 0.000 0.937 139 F CB 1.311 40.280 39.000 -0.050 0.000 1.250 139 F HN 0.214 nan 8.300 nan 0.000 0.447 140 T N -2.079 112.547 114.554 0.120 0.000 2.867 140 T HA 0.415 4.765 4.350 -0.000 0.000 0.286 140 T C 0.979 175.649 174.700 -0.050 0.000 1.022 140 T CA -0.559 61.553 62.100 0.021 0.000 0.933 140 T CB 0.881 69.743 68.868 -0.009 0.000 1.280 140 T HN 0.310 nan 8.240 nan 0.000 0.566 141 V N 1.095 120.925 119.914 -0.140 0.000 2.548 141 V HA -0.060 4.060 4.120 -0.000 0.000 0.249 141 V C 2.812 178.531 176.094 -0.626 0.000 1.055 141 V CA 1.793 63.905 62.300 -0.314 0.000 1.065 141 V CB -0.947 30.706 31.823 -0.283 0.000 0.681 141 V HN 0.924 nan 8.190 nan 0.000 0.462 142 K N 0.503 120.591 120.400 -0.520 0.000 2.009 142 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 142 K C 1.817 178.360 176.600 -0.095 0.000 1.049 142 K CA 2.211 58.246 56.287 -0.421 0.000 0.929 142 K CB -0.407 32.056 32.500 -0.061 0.000 0.714 142 K HN 0.424 nan 8.250 nan 0.000 0.440 143 D N 1.657 122.032 120.400 -0.041 0.000 2.133 143 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 143 D C 1.968 178.246 176.300 -0.037 0.000 0.997 143 D CA 0.791 54.809 54.000 0.029 0.000 0.840 143 D CB -0.360 40.511 40.800 0.119 0.000 0.947 143 D HN 0.198 nan 8.370 nan 0.000 0.452 144 L N 0.576 121.735 121.223 -0.106 0.000 1.989 144 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 144 L C 2.440 179.226 176.870 -0.140 0.000 1.071 144 L CA 1.726 56.468 54.840 -0.162 0.000 0.749 144 L CB -1.115 40.842 42.059 -0.170 0.000 0.890 144 L HN 0.123 nan 8.230 nan 0.000 0.431 145 Y N 1.131 121.280 120.300 -0.252 0.000 2.069 145 Y HA -0.336 4.214 4.550 -0.000 0.000 0.278 145 Y C 2.491 178.344 175.900 -0.077 0.000 1.175 145 Y CA 2.421 60.441 58.100 -0.133 0.000 1.134 145 Y CB -0.430 37.981 38.460 -0.083 0.000 0.965 145 Y HN 0.292 nan 8.280 nan 0.000 0.498 146 E N 0.363 120.395 120.200 -0.281 0.000 2.058 146 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 146 E C 2.329 178.748 176.600 -0.302 0.000 0.997 146 E CA 1.631 57.818 56.400 -0.355 0.000 0.801 146 E CB -0.500 29.174 29.700 -0.043 0.000 0.746 146 E HN 0.604 nan 8.360 nan 0.000 0.450 147 A N 0.023 122.716 122.820 -0.213 0.000 2.121 147 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 147 A C 2.059 179.481 177.584 -0.269 0.000 1.154 147 A CA 0.744 52.662 52.037 -0.198 0.000 0.679 147 A CB -0.349 18.547 19.000 -0.173 0.000 0.795 147 A HN 0.247 nan 8.150 nan 0.000 0.458 148 I N -1.333 119.022 120.570 -0.358 0.000 2.400 148 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 148 I C 1.907 177.682 176.117 -0.571 0.000 1.109 148 I CA 0.553 61.541 61.300 -0.521 0.000 1.425 148 I CB 0.042 37.746 38.000 -0.492 0.000 1.094 148 I HN 0.227 nan 8.210 nan 0.000 0.425 149 L N 0.768 121.726 121.223 -0.441 0.000 2.201 149 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 149 L C 2.393 179.171 176.870 -0.154 0.000 1.105 149 L CA 1.567 56.244 54.840 -0.273 0.000 0.775 149 L CB -0.757 41.090 42.059 -0.353 0.000 0.913 149 L HN 0.302 nan 8.230 nan 0.000 0.440 150 E N -0.123 119.964 120.200 -0.189 0.000 2.017 150 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 150 E C 2.248 178.819 176.600 -0.049 0.000 0.997 150 E CA 1.444 57.783 56.400 -0.102 0.000 0.804 150 E CB -0.321 29.313 29.700 -0.109 0.000 0.757 150 E HN 0.297 nan 8.360 nan 0.000 0.448 151 L N 0.659 121.825 121.223 -0.094 0.000 2.042 151 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 151 L C 0.707 177.730 176.870 0.256 0.000 1.076 151 L CA 1.364 56.211 54.840 0.012 0.000 0.749 151 L CB -0.414 41.589 42.059 -0.094 0.000 0.893 151 L HN 0.067 nan 8.230 nan 0.000 0.432 152 F N 0.000 119.924 119.950 -0.044 0.000 0.000 152 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 152 F CA 0.000 57.982 58.000 -0.031 0.000 0.000 152 F CB 0.000 38.984 39.000 -0.027 0.000 0.000 152 F HN 0.000 nan 8.300 nan 0.000 0.000