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 1yru_1_B DATA FIRST_RESID 79 DATA SEQUENCE TDSEEEIREA FRVFDKDGNG YISAAELRHV MTNLGEKLTD EEVDEMIREA DATA SEQUENCE DIDGDGQVNY EEFVQMMTA 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 79 T HA 0.000 nan 4.350 nan 0.000 0.000 79 T C 0.000 174.707 174.700 0.012 0.000 0.000 79 T CA 0.000 62.102 62.100 0.002 0.000 0.000 79 T CB 0.000 68.869 68.868 0.001 0.000 0.000 80 D N 2.687 123.096 120.400 0.016 0.000 2.419 80 D HA 0.297 4.936 4.640 -0.000 0.000 0.236 80 D C 0.988 177.313 176.300 0.041 0.000 1.165 80 D CA 0.339 54.359 54.000 0.033 0.000 0.882 80 D CB 0.765 41.592 40.800 0.045 0.000 1.201 80 D HN 0.571 nan 8.370 nan 0.000 0.443 81 S N 0.196 115.926 115.700 0.050 0.000 2.632 81 S HA 0.063 4.533 4.470 -0.000 0.000 0.267 81 S C 1.138 175.788 174.600 0.083 0.000 1.276 81 S CA -0.650 57.582 58.200 0.054 0.000 0.998 81 S CB 1.577 64.803 63.200 0.044 0.000 0.953 81 S HN 0.554 nan 8.310 nan 0.000 0.547 82 E N 0.863 121.113 120.200 0.083 0.000 2.118 82 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 82 E C 1.853 178.523 176.600 0.116 0.000 0.992 82 E CA 1.755 58.230 56.400 0.125 0.000 0.804 82 E CB -0.250 29.496 29.700 0.077 0.000 0.741 82 E HN 0.924 nan 8.360 nan 0.000 0.458 83 E N 0.224 120.465 120.200 0.068 0.000 2.107 83 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 83 E C 1.786 178.441 176.600 0.092 0.000 0.982 83 E CA 0.947 57.382 56.400 0.058 0.000 0.809 83 E CB -0.200 29.518 29.700 0.030 0.000 0.756 83 E HN 0.345 nan 8.360 nan 0.000 0.459 84 E N 1.041 121.298 120.200 0.096 0.000 2.031 84 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 84 E C 2.206 178.907 176.600 0.168 0.000 0.994 84 E CA 1.502 57.968 56.400 0.109 0.000 0.800 84 E CB -0.201 29.551 29.700 0.086 0.000 0.752 84 E HN 0.329 nan 8.360 nan 0.000 0.447 85 I N 0.886 121.575 120.570 0.199 0.000 2.335 85 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 85 I C 2.645 179.001 176.117 0.398 0.000 1.129 85 I CA 1.025 62.502 61.300 0.296 0.000 1.402 85 I CB -0.160 37.989 38.000 0.247 0.000 1.069 85 I HN 0.029 nan 8.210 nan 0.000 0.424 86 R N 1.175 121.866 120.500 0.319 0.000 2.153 86 R HA -0.107 4.233 4.340 -0.000 0.000 0.218 86 R C 1.880 178.312 176.300 0.219 0.000 1.072 86 R CA 1.059 57.321 56.100 0.271 0.000 0.990 86 R CB -0.008 30.328 30.300 0.060 0.000 0.889 86 R HN 0.375 nan 8.270 nan 0.000 0.452 87 E N 0.421 120.728 120.200 0.177 0.000 2.072 87 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 87 E C 2.022 178.729 176.600 0.178 0.000 0.982 87 E CA 1.089 57.575 56.400 0.143 0.000 0.803 87 E CB -0.098 29.667 29.700 0.108 0.000 0.755 87 E HN 0.462 nan 8.360 nan 0.000 0.453 88 A N 1.144 124.107 122.820 0.239 0.000 1.908 88 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 88 A C 1.990 179.727 177.584 0.255 0.000 1.181 88 A CA 1.117 53.340 52.037 0.309 0.000 0.627 88 A CB -0.769 18.490 19.000 0.432 0.000 0.818 88 A HN 0.322 nan 8.150 nan 0.000 0.445 89 F N 0.802 120.710 119.950 -0.070 0.000 2.126 89 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 89 F C 2.363 178.055 175.800 -0.180 0.000 1.096 89 F CA 1.916 59.602 58.000 -0.524 0.000 1.255 89 F CB -0.186 38.606 39.000 -0.346 0.000 0.997 89 F HN 0.139 nan 8.300 nan 0.000 0.479 90 R N -0.470 120.087 120.500 0.096 0.000 2.152 90 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 90 R C 2.115 178.402 176.300 -0.022 0.000 1.117 90 R CA 1.271 57.384 56.100 0.022 0.000 0.981 90 R CB -0.679 29.671 30.300 0.082 0.000 0.870 90 R HN 0.257 nan 8.270 nan 0.000 0.451 91 V N 0.500 120.436 119.914 0.037 0.000 2.343 91 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 91 V C 1.840 177.901 176.094 -0.056 0.000 1.051 91 V CA 1.802 64.100 62.300 -0.002 0.000 1.036 91 V CB -0.455 31.378 31.823 0.018 0.000 0.654 91 V HN 0.139 nan 8.190 nan 0.000 0.451 92 F N 0.295 120.109 119.950 -0.227 0.000 2.098 92 F HA -0.033 4.494 4.527 -0.000 0.000 0.294 92 F C 1.601 177.229 175.800 -0.287 0.000 1.107 92 F CA 1.333 59.188 58.000 -0.242 0.000 1.234 92 F CB -0.420 38.389 39.000 -0.318 0.000 1.002 92 F HN 0.151 nan 8.300 nan 0.000 0.472 93 D N 0.812 121.050 120.400 -0.270 0.000 2.662 93 D HA -0.002 4.638 4.640 -0.000 0.000 0.228 93 D C 1.066 177.305 176.300 -0.101 0.000 1.093 93 D CA 0.234 54.072 54.000 -0.270 0.000 1.075 93 D CB -0.217 40.284 40.800 -0.499 0.000 1.122 93 D HN 0.179 nan 8.370 nan 0.000 0.475 94 K N 0.727 121.097 120.400 -0.049 0.000 2.032 94 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 94 K C 1.158 177.752 176.600 -0.010 0.000 1.048 94 K CA 1.351 57.621 56.287 -0.028 0.000 0.927 94 K CB -0.217 32.269 32.500 -0.022 0.000 0.712 94 K HN 0.509 nan 8.250 nan 0.000 0.441 95 D N -0.510 119.894 120.400 0.007 0.000 2.376 95 D HA -0.019 4.621 4.640 -0.000 0.000 0.268 95 D C 1.455 177.772 176.300 0.028 0.000 1.252 95 D CA 0.272 54.283 54.000 0.019 0.000 1.041 95 D CB -0.353 40.466 40.800 0.033 0.000 1.109 95 D HN 0.037 nan 8.370 nan 0.000 0.552 96 G N -0.168 108.655 108.800 0.037 0.000 2.604 96 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.216 96 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.216 96 G C 0.593 175.534 174.900 0.069 0.000 1.265 96 G CA 1.277 46.404 45.100 0.045 0.000 0.804 96 G HN 0.928 nan 8.290 nan 0.000 0.579 97 N N 0.600 119.358 118.700 0.097 0.000 2.174 97 N HA 0.245 4.985 4.740 -0.000 0.000 0.229 97 N C 0.617 176.221 175.510 0.157 0.000 1.259 97 N CA 0.834 53.976 53.050 0.153 0.000 0.859 97 N CB 0.197 38.828 38.487 0.240 0.000 1.086 97 N HN 0.240 nan 8.380 nan 0.000 0.446 98 G N -0.513 108.351 108.800 0.106 0.000 3.943 98 G HA2 0.320 4.280 3.960 -0.000 0.000 0.275 98 G HA3 0.320 4.280 3.960 -0.000 0.000 0.275 98 G C -1.185 173.684 174.900 -0.052 0.000 1.234 98 G CA -0.300 44.844 45.100 0.072 0.000 1.522 98 G HN 0.544 nan 8.290 nan 0.000 0.636 99 Y N -0.797 119.640 120.300 0.227 0.000 2.504 99 Y HA 0.462 5.012 4.550 -0.000 0.000 0.344 99 Y C -0.047 175.873 175.900 0.033 0.000 1.023 99 Y CA -1.062 57.146 58.100 0.179 0.000 1.020 99 Y CB 2.201 40.728 38.460 0.111 0.000 1.282 99 Y HN -0.027 nan 8.280 nan 0.000 0.454 100 I N 3.239 123.901 120.570 0.154 0.000 2.304 100 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 100 I C 0.087 176.266 176.117 0.103 0.000 1.018 100 I CA -0.294 61.022 61.300 0.027 0.000 1.260 100 I CB 0.949 38.917 38.000 -0.052 0.000 1.390 100 I HN 0.657 nan 8.210 nan 0.000 0.475 101 S N 4.842 120.593 115.700 0.085 0.000 2.707 101 S HA 0.541 5.011 4.470 -0.000 0.000 0.276 101 S C 1.190 175.822 174.600 0.052 0.000 1.179 101 S CA -0.185 58.054 58.200 0.065 0.000 0.992 101 S CB 1.747 64.976 63.200 0.049 0.000 1.030 101 S HN 0.659 nan 8.310 nan 0.000 0.554 102 A N 1.052 123.891 122.820 0.031 0.000 1.902 102 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 102 A C 2.381 179.956 177.584 -0.015 0.000 1.181 102 A CA 1.919 53.965 52.037 0.015 0.000 0.623 102 A CB -1.751 17.251 19.000 0.002 0.000 0.818 102 A HN 1.336 nan 8.150 nan 0.000 0.443 103 A N -0.368 122.436 122.820 -0.026 0.000 1.902 103 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 103 A C 1.931 179.477 177.584 -0.063 0.000 1.181 103 A CA 1.761 53.747 52.037 -0.085 0.000 0.623 103 A CB -0.529 18.455 19.000 -0.027 0.000 0.818 103 A HN 0.629 nan 8.150 nan 0.000 0.443 104 E N -0.467 119.756 120.200 0.039 0.000 2.047 104 E HA -0.127 4.222 4.350 -0.000 0.000 0.191 104 E C 1.999 178.643 176.600 0.073 0.000 0.987 104 E CA 0.890 57.344 56.400 0.090 0.000 0.799 104 E CB -0.202 29.545 29.700 0.078 0.000 0.752 104 E HN 0.480 nan 8.360 nan 0.000 0.449 105 L N 1.335 122.609 121.223 0.085 0.000 2.083 105 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 105 L C 2.443 179.334 176.870 0.035 0.000 1.083 105 L CA 1.674 56.589 54.840 0.125 0.000 0.752 105 L CB -0.462 41.692 42.059 0.157 0.000 0.899 105 L HN 0.122 nan 8.230 nan 0.000 0.433 106 R N -1.259 119.217 120.500 -0.040 0.000 2.081 106 R HA -0.212 4.128 4.340 -0.000 0.000 0.235 106 R C 2.271 178.513 176.300 -0.097 0.000 1.131 106 R CA 1.390 57.435 56.100 -0.091 0.000 0.960 106 R CB -0.289 29.914 30.300 -0.161 0.000 0.856 106 R HN 0.460 nan 8.270 nan 0.000 0.436 107 H N -0.161 118.899 119.070 -0.017 0.000 2.387 107 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 107 H C 2.163 177.452 175.328 -0.067 0.000 1.099 107 H CA 1.666 57.693 56.048 -0.036 0.000 1.315 107 H CB -0.206 29.533 29.762 -0.037 0.000 1.380 107 H HN 0.071 nan 8.280 nan 0.000 0.513 108 V N 0.987 120.908 119.914 0.011 0.000 2.244 108 V HA -0.253 3.867 4.120 -0.000 0.000 0.244 108 V C 2.607 178.648 176.094 -0.089 0.000 1.042 108 V CA 1.539 63.764 62.300 -0.125 0.000 1.006 108 V CB -0.406 31.223 31.823 -0.323 0.000 0.641 108 V HN 0.303 nan 8.190 nan 0.000 0.446 109 M N -0.419 119.156 119.600 -0.042 0.000 2.260 109 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 109 M C 2.039 178.331 176.300 -0.013 0.000 1.066 109 M CA 1.841 57.131 55.300 -0.016 0.000 1.082 109 M CB -1.696 30.910 32.600 0.011 0.000 1.388 109 M HN 0.368 nan 8.290 nan 0.000 0.419 110 T N -0.369 114.182 114.554 -0.006 0.000 3.051 110 T HA 0.060 4.410 4.350 -0.000 0.000 0.255 110 T C 1.533 176.233 174.700 -0.001 0.000 1.085 110 T CA 0.480 62.581 62.100 0.002 0.000 1.109 110 T CB -0.108 68.771 68.868 0.019 0.000 0.921 110 T HN 0.464 nan 8.240 nan 0.000 0.488 111 N N 0.785 119.480 118.700 -0.008 0.000 2.331 111 N HA 0.099 4.839 4.740 -0.000 0.000 0.180 111 N C 0.675 176.168 175.510 -0.028 0.000 1.019 111 N CA 0.570 53.608 53.050 -0.020 0.000 0.881 111 N CB 0.003 38.469 38.487 -0.035 0.000 0.972 111 N HN 0.288 nan 8.380 nan 0.000 0.435 112 L N 0.557 121.759 121.223 -0.035 0.000 2.888 112 L HA 0.263 4.603 4.340 -0.000 0.000 0.237 112 L C 0.672 177.534 176.870 -0.013 0.000 1.288 112 L CA -0.446 54.377 54.840 -0.028 0.000 1.110 112 L CB -0.354 41.683 42.059 -0.037 0.000 1.441 112 L HN 0.118 nan 8.230 nan 0.000 0.474 113 G N 0.646 109.440 108.800 -0.009 0.000 2.323 113 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.292 113 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.292 113 G C -0.045 174.854 174.900 -0.001 0.000 1.040 113 G CA 0.062 45.160 45.100 -0.004 0.000 0.942 113 G HN 0.453 nan 8.290 nan 0.000 0.506 114 E N -0.018 120.181 120.200 -0.000 0.000 2.316 114 E HA 0.238 4.588 4.350 -0.000 0.000 0.254 114 E C 0.033 176.633 176.600 0.000 0.000 0.902 114 E CA -0.643 55.758 56.400 0.002 0.000 0.801 114 E CB 1.161 30.864 29.700 0.005 0.000 1.270 114 E HN 0.460 nan 8.360 nan 0.000 0.414 115 K N 2.769 123.169 120.400 -0.000 0.000 2.379 115 K HA 0.389 4.708 4.320 -0.000 0.000 0.284 115 K C 0.042 176.640 176.600 -0.003 0.000 1.044 115 K CA 0.062 56.348 56.287 -0.002 0.000 0.974 115 K CB 0.842 33.341 32.500 -0.001 0.000 0.962 115 K HN 0.289 nan 8.250 nan 0.000 0.474 116 L N 1.902 123.120 121.223 -0.008 0.000 2.354 116 L HA 0.406 4.746 4.340 -0.000 0.000 0.264 116 L C 0.506 177.369 176.870 -0.011 0.000 1.008 116 L CA -1.075 53.761 54.840 -0.007 0.000 0.819 116 L CB 2.154 44.210 42.059 -0.005 0.000 1.339 116 L HN 0.730 nan 8.230 nan 0.000 0.420 117 T N -3.736 110.813 114.554 -0.008 0.000 2.816 117 T HA 0.135 4.485 4.350 -0.000 0.000 0.282 117 T C 0.512 175.205 174.700 -0.012 0.000 0.993 117 T CA -0.638 61.456 62.100 -0.009 0.000 0.994 117 T CB 1.272 70.136 68.868 -0.006 0.000 1.025 117 T HN 0.474 nan 8.240 nan 0.000 0.529 118 D N -0.012 120.380 120.400 -0.014 0.000 2.149 118 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 118 D C 1.898 178.193 176.300 -0.008 0.000 0.990 118 D CA 1.323 55.313 54.000 -0.015 0.000 0.839 118 D CB -0.179 40.612 40.800 -0.015 0.000 0.948 118 D HN 0.853 nan 8.370 nan 0.000 0.460 119 E N 0.217 120.414 120.200 -0.005 0.000 2.153 119 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 119 E C 1.664 178.265 176.600 0.001 0.000 0.988 119 E CA 0.847 57.246 56.400 -0.002 0.000 0.811 119 E CB 0.144 29.843 29.700 -0.002 0.000 0.746 119 E HN 0.323 nan 8.360 nan 0.000 0.466 120 E N -0.626 119.574 120.200 0.000 0.000 2.158 120 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 120 E C 2.046 178.650 176.600 0.007 0.000 0.982 120 E CA 0.839 57.241 56.400 0.004 0.000 0.823 120 E CB 0.333 30.035 29.700 0.003 0.000 0.766 120 E HN 0.131 nan 8.360 nan 0.000 0.468 121 V N 1.518 121.433 119.914 0.003 0.000 2.244 121 V HA -0.266 3.854 4.120 -0.000 0.000 0.244 121 V C 2.094 178.196 176.094 0.014 0.000 1.042 121 V CA 2.002 64.307 62.300 0.008 0.000 1.006 121 V CB -0.574 31.246 31.823 -0.006 0.000 0.641 121 V HN 0.243 nan 8.190 nan 0.000 0.446 122 D N 0.346 120.750 120.400 0.007 0.000 2.192 122 D HA -0.271 4.369 4.640 -0.000 0.000 0.189 122 D C 2.158 178.466 176.300 0.013 0.000 1.007 122 D CA 2.180 56.185 54.000 0.009 0.000 0.859 122 D CB -0.204 40.598 40.800 0.004 0.000 0.936 122 D HN 0.567 nan 8.370 nan 0.000 0.447 123 E N -1.143 119.064 120.200 0.011 0.000 2.130 123 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 123 E C 2.324 178.934 176.600 0.016 0.000 0.998 123 E CA 0.989 57.396 56.400 0.011 0.000 0.806 123 E CB -0.055 29.650 29.700 0.009 0.000 0.738 123 E HN 0.439 nan 8.360 nan 0.000 0.459 124 M N -0.177 119.437 119.600 0.023 0.000 2.193 124 M HA -0.124 4.356 4.480 -0.000 0.000 0.265 124 M C 2.134 178.455 176.300 0.034 0.000 1.071 124 M CA 0.737 56.055 55.300 0.031 0.000 1.140 124 M CB -0.101 32.528 32.600 0.047 0.000 1.369 124 M HN 0.146 nan 8.290 nan 0.000 0.423 125 I N 0.440 121.033 120.570 0.038 0.000 2.099 125 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 125 I C 2.518 178.654 176.117 0.032 0.000 1.066 125 I CA 1.677 63.002 61.300 0.042 0.000 1.324 125 I CB -1.215 36.808 38.000 0.038 0.000 1.037 125 I HN 0.369 nan 8.210 nan 0.000 0.401 126 R N 0.669 121.183 120.500 0.023 0.000 2.113 126 R HA -0.246 4.094 4.340 -0.000 0.000 0.244 126 R C 2.213 178.522 176.300 0.014 0.000 1.142 126 R CA 1.983 58.093 56.100 0.017 0.000 0.953 126 R CB -0.300 30.007 30.300 0.012 0.000 0.860 126 R HN 0.305 nan 8.270 nan 0.000 0.438 127 E N -0.496 119.711 120.200 0.011 0.000 2.268 127 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 127 E C 1.370 177.970 176.600 -0.000 0.000 0.995 127 E CA 1.201 57.603 56.400 0.004 0.000 0.836 127 E CB 0.175 29.876 29.700 0.002 0.000 0.763 127 E HN 0.543 nan 8.360 nan 0.000 0.491 128 A N 0.386 123.211 122.820 0.008 0.000 2.014 128 A HA -0.031 4.289 4.320 -0.000 0.000 0.210 128 A C 1.060 178.655 177.584 0.019 0.000 1.188 128 A CA 0.085 52.124 52.037 0.003 0.000 0.731 128 A CB 0.124 19.130 19.000 0.010 0.000 0.858 128 A HN 0.026 nan 8.150 nan 0.000 0.464 129 D N 1.070 121.489 120.400 0.031 0.000 2.540 129 D HA 0.147 4.787 4.640 -0.000 0.000 0.237 129 D C 1.121 177.440 176.300 0.031 0.000 1.181 129 D CA -0.015 54.010 54.000 0.042 0.000 1.119 129 D CB -0.522 40.303 40.800 0.042 0.000 1.119 129 D HN 0.422 nan 8.370 nan 0.000 0.498 130 I N 1.383 121.970 120.570 0.028 0.000 2.069 130 I HA -0.320 3.850 4.170 -0.000 0.000 0.237 130 I C 1.837 177.969 176.117 0.024 0.000 1.053 130 I CA 1.499 62.811 61.300 0.020 0.000 1.311 130 I CB -0.365 37.645 38.000 0.016 0.000 1.030 130 I HN 0.368 nan 8.210 nan 0.000 0.398 131 D N 0.700 121.121 120.400 0.035 0.000 2.378 131 D HA -0.007 4.633 4.640 -0.000 0.000 0.227 131 D C 1.567 177.883 176.300 0.028 0.000 1.012 131 D CA 0.913 54.933 54.000 0.033 0.000 0.905 131 D CB -0.278 40.549 40.800 0.046 0.000 0.895 131 D HN 0.542 nan 8.370 nan 0.000 0.532 132 G N 0.716 109.532 108.800 0.027 0.000 2.179 132 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 132 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 132 G C 0.033 174.941 174.900 0.013 0.000 0.977 132 G CA 0.350 45.461 45.100 0.018 0.000 0.641 132 G HN 0.745 nan 8.290 nan 0.000 0.533 133 D N 0.348 120.757 120.400 0.015 0.000 2.363 133 D HA 0.449 5.089 4.640 -0.000 0.000 0.240 133 D C 1.281 177.577 176.300 -0.006 0.000 1.236 133 D CA 0.166 54.161 54.000 -0.009 0.000 0.927 133 D CB 0.473 41.259 40.800 -0.024 0.000 1.150 133 D HN 0.564 nan 8.370 nan 0.000 0.458 134 G N -0.202 108.584 108.800 -0.024 0.000 3.562 134 G HA2 0.235 4.195 3.960 -0.000 0.000 0.279 134 G HA3 0.235 4.195 3.960 -0.000 0.000 0.279 134 G C 0.122 175.029 174.900 0.012 0.000 1.314 134 G CA -0.319 44.778 45.100 -0.004 0.000 1.189 134 G HN 0.615 nan 8.290 nan 0.000 0.562 135 Q N -1.690 118.129 119.800 0.032 0.000 2.615 135 Q HA 0.641 4.980 4.340 -0.000 0.000 0.298 135 Q C -1.706 174.393 176.000 0.165 0.000 1.023 135 Q CA -1.066 54.789 55.803 0.086 0.000 0.768 135 Q CB 1.967 30.742 28.738 0.063 0.000 1.500 135 Q HN -0.105 nan 8.270 nan 0.000 0.441 136 V N 2.311 122.350 119.914 0.209 0.000 2.347 136 V HA 0.278 4.398 4.120 -0.000 0.000 0.280 136 V C -0.097 176.198 176.094 0.334 0.000 1.021 136 V CA -0.592 61.845 62.300 0.229 0.000 0.847 136 V CB 0.498 32.431 31.823 0.183 0.000 0.990 136 V HN 0.839 nan 8.190 nan 0.000 0.444 137 N N 3.060 121.944 118.700 0.306 0.000 2.447 137 N HA 0.189 4.929 4.740 -0.000 0.000 0.271 137 N C 0.980 176.570 175.510 0.133 0.000 1.226 137 N CA -0.676 52.488 53.050 0.189 0.000 0.980 137 N CB 1.233 39.798 38.487 0.130 0.000 1.206 137 N HN 0.454 nan 8.380 nan 0.000 0.558 138 Y N 0.681 120.833 120.300 -0.247 0.000 2.081 138 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 138 Y C 2.519 178.357 175.900 -0.103 0.000 1.163 138 Y CA 2.632 60.461 58.100 -0.453 0.000 1.135 138 Y CB -0.346 37.718 38.460 -0.660 0.000 0.970 138 Y HN 0.876 nan 8.280 nan 0.000 0.498 139 E N 0.000 120.161 120.200 -0.066 0.000 2.153 139 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 139 E C 1.668 178.212 176.600 -0.093 0.000 0.988 139 E CA 1.978 58.321 56.400 -0.095 0.000 0.811 139 E CB -0.561 29.147 29.700 0.013 0.000 0.746 139 E HN 0.671 nan 8.360 nan 0.000 0.466 140 E N -0.454 119.738 120.200 -0.013 0.000 2.107 140 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 140 E C 1.608 178.194 176.600 -0.024 0.000 0.982 140 E CA 0.951 57.352 56.400 0.002 0.000 0.809 140 E CB -0.308 29.428 29.700 0.060 0.000 0.756 140 E HN 0.333 nan 8.360 nan 0.000 0.459 141 F N 1.079 120.942 119.950 -0.145 0.000 2.171 141 F HA -0.196 4.331 4.527 0.000 0.000 0.300 141 F C 1.944 177.595 175.800 -0.249 0.000 1.090 141 F CA 0.906 58.806 58.000 -0.167 0.000 1.293 141 F CB -0.018 38.963 39.000 -0.033 0.000 1.013 141 F HN -0.189 nan 8.300 nan 0.000 0.486 142 V N 0.353 120.084 119.914 -0.306 0.000 2.343 142 V HA -0.302 3.817 4.120 -0.000 0.000 0.247 142 V C 2.434 178.367 176.094 -0.268 0.000 1.051 142 V CA 1.890 63.987 62.300 -0.338 0.000 1.036 142 V CB -0.776 30.851 31.823 -0.327 0.000 0.654 142 V HN 0.329 nan 8.190 nan 0.000 0.451 143 Q N -1.004 118.673 119.800 -0.205 0.000 2.046 143 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 143 Q C 2.154 178.040 176.000 -0.189 0.000 0.975 143 Q CA 1.474 57.185 55.803 -0.154 0.000 0.836 143 Q CB -0.560 28.117 28.738 -0.101 0.000 0.896 143 Q HN 0.535 nan 8.270 nan 0.000 0.428 144 M N -0.345 119.108 119.600 -0.246 0.000 2.539 144 M HA -0.043 4.436 4.480 -0.000 0.000 0.261 144 M C 1.485 177.573 176.300 -0.353 0.000 1.069 144 M CA 1.046 56.182 55.300 -0.273 0.000 1.081 144 M CB 0.075 32.490 32.600 -0.308 0.000 1.412 144 M HN 0.058 nan 8.290 nan 0.000 0.482 145 M N -2.247 117.100 119.600 -0.421 0.000 2.545 145 M HA 0.112 4.591 4.480 -0.000 0.000 0.264 145 M C 1.438 177.620 176.300 -0.198 0.000 1.155 145 M CA 0.950 56.029 55.300 -0.368 0.000 1.162 145 M CB -0.885 31.439 32.600 -0.460 0.000 1.330 145 M HN 0.082 nan 8.290 nan 0.000 0.479 146 T N 0.809 115.264 114.554 -0.166 0.000 3.160 146 T HA 0.248 4.598 4.350 -0.000 0.000 0.257 146 T C 0.980 175.631 174.700 -0.083 0.000 1.147 146 T CA 0.235 62.274 62.100 -0.103 0.000 1.064 146 T CB -0.228 68.588 68.868 -0.087 0.000 0.949 146 T HN 0.318 nan 8.240 nan 0.000 0.526 147 A N 0.000 122.763 122.820 -0.095 0.000 2.254 147 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 147 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 147 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486