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 2auc_1_A DATA FIRST_RESID 88 DATA SEQUENCE NGKLRIEDAS HNARKLGLAP SSTDEKKIRD LYGDSLTYEQ YLEYLTXCVH DATA SEQUENCE DRDNXEELIK XFSHFDNNSS GFLTKNQXKN ILTTWGDALT EQEANDALNA DATA SEQUENCE FSSEDRINYK LFCEDI 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 88 N HA 0.000 nan 4.740 nan 0.000 0.220 88 N C 0.000 175.508 175.510 -0.003 0.000 1.280 88 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 88 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 89 G N 0.496 109.294 108.800 -0.003 0.000 4.494 89 G HA2 0.146 4.106 3.960 0.000 0.000 0.238 89 G HA3 0.146 4.106 3.960 0.000 0.000 0.238 89 G C -1.071 173.828 174.900 -0.002 0.000 3.102 89 G CA -0.419 44.679 45.100 -0.002 0.000 0.616 89 G HN -0.107 nan 8.290 nan 0.000 0.237 90 K N 1.796 122.194 120.400 -0.003 0.000 3.041 90 K HA 0.470 4.790 4.320 0.000 0.000 0.243 90 K C 0.833 177.431 176.600 -0.002 0.000 1.167 90 K CA -0.352 55.933 56.287 -0.003 0.000 1.235 90 K CB -0.469 32.028 32.500 -0.005 0.000 1.205 90 K HN 0.725 nan 8.250 nan 0.000 0.448 91 L N -1.275 119.948 121.223 -0.001 0.000 0.585 91 L HA -0.230 4.110 4.340 0.000 0.000 0.356 91 L C 1.086 177.956 176.870 0.001 0.000 1.005 91 L CA -0.332 54.508 54.840 0.000 0.000 1.223 91 L CB -0.473 41.587 42.059 0.000 0.000 0.027 91 L HN 0.184 nan 8.230 nan 0.000 0.092 92 R N 1.953 122.453 120.500 -0.000 0.000 2.090 92 R HA 0.225 4.565 4.340 0.000 0.000 0.219 92 R C 1.919 178.224 176.300 0.009 0.000 1.100 92 R CA 1.528 57.628 56.100 0.001 0.000 0.991 92 R CB -0.038 30.260 30.300 -0.003 0.000 0.893 92 R HN 0.639 nan 8.270 nan 0.000 0.443 93 I N 1.104 121.669 120.570 -0.008 0.000 2.185 93 I HA -0.340 3.830 4.170 0.000 0.000 0.246 93 I C 1.682 177.828 176.117 0.048 0.000 1.088 93 I CA 1.741 63.026 61.300 -0.025 0.000 1.347 93 I CB -0.259 37.697 38.000 -0.073 0.000 1.041 93 I HN 0.233 nan 8.210 nan 0.000 0.415 94 E N 0.718 120.944 120.200 0.044 0.000 2.085 94 E HA -0.218 4.132 4.350 0.000 0.000 0.194 94 E C 1.829 178.488 176.600 0.098 0.000 0.994 94 E CA 1.447 57.885 56.400 0.063 0.000 0.801 94 E CB -0.196 29.520 29.700 0.026 0.000 0.743 94 E HN 0.475 nan 8.360 nan 0.000 0.453 95 D N 0.052 120.500 120.400 0.079 0.000 2.144 95 D HA -0.085 4.555 4.640 0.000 0.000 0.200 95 D C 1.891 178.279 176.300 0.147 0.000 0.978 95 D CA 1.273 55.336 54.000 0.105 0.000 0.833 95 D CB -0.244 40.584 40.800 0.046 0.000 0.961 95 D HN 0.197 nan 8.370 nan 0.000 0.470 96 A N 0.863 123.773 122.820 0.150 0.000 1.940 96 A HA -0.159 4.161 4.320 0.000 0.000 0.219 96 A C 2.451 180.311 177.584 0.460 0.000 1.176 96 A CA 1.759 53.974 52.037 0.298 0.000 0.631 96 A CB -0.486 18.735 19.000 0.370 0.000 0.814 96 A HN 0.150 nan 8.150 nan 0.000 0.446 97 S N -1.560 114.380 115.700 0.400 0.000 2.402 97 S HA -0.145 4.325 4.470 0.000 0.000 0.229 97 S C 1.877 176.623 174.600 0.243 0.000 1.021 97 S CA 1.002 59.401 58.200 0.333 0.000 0.974 97 S CB -0.541 62.824 63.200 0.274 0.000 0.800 97 S HN 0.789 nan 8.310 nan 0.000 0.484 98 H N 1.580 120.723 119.070 0.122 0.000 2.333 98 H HA -0.012 4.544 4.556 0.000 0.000 0.302 98 H C 1.693 177.069 175.328 0.081 0.000 1.075 98 H CA 1.235 57.331 56.048 0.079 0.000 1.348 98 H CB -0.009 29.786 29.762 0.055 0.000 1.393 98 H HN 0.256 nan 8.280 nan 0.000 0.509 99 N N 0.879 119.620 118.700 0.069 0.000 2.104 99 N HA -0.137 4.603 4.740 0.000 0.000 0.190 99 N C 2.028 177.582 175.510 0.075 0.000 1.024 99 N CA 1.295 54.365 53.050 0.034 0.000 0.853 99 N CB -0.626 37.907 38.487 0.077 0.000 1.008 99 N HN 0.411 nan 8.380 nan 0.000 0.424 100 A N 1.356 124.256 122.820 0.133 0.000 1.902 100 A HA -0.096 4.224 4.320 0.000 0.000 0.217 100 A C 2.244 179.822 177.584 -0.011 0.000 1.181 100 A CA 1.152 53.214 52.037 0.041 0.000 0.623 100 A CB -0.391 18.584 19.000 -0.042 0.000 0.818 100 A HN 0.229 nan 8.150 nan 0.000 0.443 101 R N -0.435 120.061 120.500 -0.006 0.000 2.115 101 R HA -0.081 4.259 4.340 0.000 0.000 0.230 101 R C 2.048 178.315 176.300 -0.055 0.000 1.111 101 R CA 1.525 57.612 56.100 -0.021 0.000 0.976 101 R CB -0.224 30.084 30.300 0.014 0.000 0.870 101 R HN 0.485 nan 8.270 nan 0.000 0.445 102 K N 0.436 120.773 120.400 -0.105 0.000 2.211 102 K HA -0.046 4.275 4.320 0.000 0.000 0.203 102 K C 1.685 178.258 176.600 -0.046 0.000 1.050 102 K CA 0.818 57.042 56.287 -0.105 0.000 0.945 102 K CB 0.093 32.495 32.500 -0.164 0.000 0.732 102 K HN 0.141 nan 8.250 nan 0.000 0.451 103 L N -0.721 120.487 121.223 -0.025 0.000 2.599 103 L HA 0.078 4.418 4.340 0.000 0.000 0.230 103 L C 1.193 178.052 176.870 -0.020 0.000 1.141 103 L CA 0.460 55.294 54.840 -0.010 0.000 0.877 103 L CB 0.211 42.273 42.059 0.005 0.000 1.009 103 L HN 0.455 nan 8.230 nan 0.000 0.447 104 G N -0.308 108.477 108.800 -0.025 0.000 2.195 104 G HA2 -0.237 3.723 3.960 0.000 0.000 0.224 104 G HA3 -0.237 3.723 3.960 0.000 0.000 0.224 104 G C 0.194 175.076 174.900 -0.030 0.000 0.990 104 G CA -0.365 44.721 45.100 -0.023 0.000 0.639 104 G HN 0.145 nan 8.290 nan 0.000 0.514 105 L N 0.847 122.046 121.223 -0.041 0.000 2.466 105 L HA 0.659 4.999 4.340 0.000 0.000 0.257 105 L C 0.818 177.662 176.870 -0.043 0.000 1.189 105 L CA 0.145 54.952 54.840 -0.056 0.000 0.813 105 L CB 1.402 43.404 42.059 -0.094 0.000 1.118 105 L HN 0.491 nan 8.230 nan 0.000 0.471 106 A N 2.081 124.874 122.820 -0.046 0.000 2.745 106 A HA 0.600 4.920 4.320 0.000 0.000 0.301 106 A C -2.533 175.032 177.584 -0.031 0.000 1.188 106 A CA -1.140 50.882 52.037 -0.025 0.000 0.746 106 A CB 0.161 19.154 19.000 -0.011 0.000 1.207 106 A HN 0.371 nan 8.150 nan 0.000 0.432 107 P HA 0.276 nan 4.420 nan 0.000 0.271 107 P C 0.508 177.824 177.300 0.027 0.000 1.226 107 P CA 0.128 63.215 63.100 -0.022 0.000 0.765 107 P CB 1.146 32.843 31.700 -0.004 0.000 0.835 108 S N 1.178 116.891 115.700 0.023 0.000 2.634 108 S HA 0.111 4.581 4.470 0.000 0.000 0.261 108 S C 1.562 176.193 174.600 0.051 0.000 1.271 108 S CA 0.109 58.325 58.200 0.026 0.000 0.985 108 S CB 0.343 63.545 63.200 0.002 0.000 0.968 108 S HN 0.478 nan 8.310 nan 0.000 0.568 109 S N 0.478 116.203 115.700 0.042 0.000 2.383 109 S HA -0.156 4.314 4.470 0.000 0.000 0.229 109 S C 1.690 176.321 174.600 0.052 0.000 1.030 109 S CA 1.578 59.807 58.200 0.049 0.000 1.002 109 S CB -1.711 61.513 63.200 0.039 0.000 0.829 109 S HN 0.801 nan 8.310 nan 0.000 0.467 110 T N 2.323 116.900 114.554 0.038 0.000 2.708 110 T HA -0.094 4.256 4.350 0.000 0.000 0.266 110 T C 1.452 176.193 174.700 0.067 0.000 1.037 110 T CA 1.556 63.680 62.100 0.040 0.000 1.146 110 T CB -0.728 68.150 68.868 0.018 0.000 0.865 110 T HN 0.389 nan 8.240 nan 0.000 0.435 111 D N 1.211 121.663 120.400 0.086 0.000 2.133 111 D HA -0.099 4.541 4.640 0.000 0.000 0.195 111 D C 2.228 178.670 176.300 0.236 0.000 0.997 111 D CA 1.117 55.209 54.000 0.153 0.000 0.840 111 D CB -0.224 40.650 40.800 0.125 0.000 0.947 111 D HN 0.564 nan 8.370 nan 0.000 0.452 112 E N 0.325 120.639 120.200 0.191 0.000 2.152 112 E HA -0.093 4.257 4.350 0.000 0.000 0.192 112 E C 2.022 178.658 176.600 0.061 0.000 0.983 112 E CA 0.567 57.059 56.400 0.153 0.000 0.818 112 E CB 0.089 29.870 29.700 0.134 0.000 0.758 112 E HN 0.267 nan 8.360 nan 0.000 0.467 113 K N 1.056 121.489 120.400 0.056 0.000 2.057 113 K HA -0.105 4.215 4.320 0.000 0.000 0.206 113 K C 2.074 178.682 176.600 0.013 0.000 1.050 113 K CA 0.956 57.259 56.287 0.028 0.000 0.935 113 K CB 0.011 32.529 32.500 0.030 0.000 0.715 113 K HN -0.020 nan 8.250 nan 0.000 0.439 114 K N 0.614 121.034 120.400 0.033 0.000 2.025 114 K HA -0.122 4.198 4.320 0.000 0.000 0.207 114 K C 2.128 178.717 176.600 -0.019 0.000 1.049 114 K CA 1.021 57.318 56.287 0.016 0.000 0.933 114 K CB -0.162 32.369 32.500 0.051 0.000 0.714 114 K HN 0.019 nan 8.250 nan 0.000 0.438 115 I N 1.355 121.921 120.570 -0.007 0.000 2.394 115 I HA -0.205 3.965 4.170 0.000 0.000 0.251 115 I C 2.304 178.368 176.117 -0.088 0.000 1.136 115 I CA 1.217 62.477 61.300 -0.067 0.000 1.425 115 I CB -0.070 37.768 38.000 -0.270 0.000 1.079 115 I HN 0.025 nan 8.210 nan 0.000 0.425 116 R N 0.132 120.586 120.500 -0.077 0.000 2.092 116 R HA -0.155 4.185 4.340 0.000 0.000 0.231 116 R C 1.788 178.053 176.300 -0.059 0.000 1.119 116 R CA 1.550 57.618 56.100 -0.054 0.000 0.970 116 R CB -0.214 30.064 30.300 -0.036 0.000 0.864 116 R HN 0.335 nan 8.270 nan 0.000 0.440 117 D N 0.411 120.769 120.400 -0.070 0.000 2.178 117 D HA -0.143 4.497 4.640 0.000 0.000 0.201 117 D C 1.831 178.040 176.300 -0.152 0.000 0.980 117 D CA 1.015 54.965 54.000 -0.084 0.000 0.842 117 D CB 0.084 40.845 40.800 -0.066 0.000 0.948 117 D HN 0.287 nan 8.370 nan 0.000 0.472 118 L N -1.135 119.935 121.223 -0.255 0.000 2.084 118 L HA -0.086 4.254 4.340 0.000 0.000 0.202 118 L C 0.965 177.462 176.870 -0.623 0.000 1.074 118 L CA 0.817 55.324 54.840 -0.554 0.000 0.757 118 L CB -0.024 41.515 42.059 -0.866 0.000 0.918 118 L HN 0.021 nan 8.230 nan 0.000 0.444 119 Y N -0.409 119.871 120.300 -0.034 0.000 2.716 119 Y HA 0.466 5.016 4.550 0.000 0.000 0.260 119 Y C 1.143 177.024 175.900 -0.032 0.000 1.141 119 Y CA -0.153 57.929 58.100 -0.030 0.000 1.168 119 Y CB -0.009 38.431 38.460 -0.033 0.000 1.189 119 Y HN 0.210 nan 8.280 nan 0.000 0.549 120 G N 1.692 110.520 108.800 0.047 0.000 2.550 120 G HA2 -0.413 3.547 3.960 0.000 0.000 0.277 120 G HA3 -0.413 3.547 3.960 0.000 0.000 0.277 120 G C 0.673 175.585 174.900 0.020 0.000 1.190 120 G CA 0.769 45.885 45.100 0.027 0.000 0.971 120 G HN 0.419 nan 8.290 nan 0.000 0.559 121 D N 0.051 120.462 120.400 0.018 0.000 2.366 121 D HA 0.337 4.977 4.640 0.000 0.000 0.205 121 D C 1.401 177.704 176.300 0.005 0.000 1.022 121 D CA 1.340 55.343 54.000 0.006 0.000 0.868 121 D CB 0.084 40.887 40.800 0.005 0.000 0.953 121 D HN 1.180 nan 8.370 nan 0.000 0.514 122 S N -0.711 114.999 115.700 0.016 0.000 2.632 122 S HA 0.734 5.204 4.470 0.000 0.000 0.289 122 S C -0.953 173.656 174.600 0.015 0.000 1.115 122 S CA -1.044 57.162 58.200 0.010 0.000 0.889 122 S CB 1.733 64.938 63.200 0.009 0.000 1.116 122 S HN 0.099 nan 8.310 nan 0.000 0.486 123 L N 1.850 123.074 121.223 0.002 0.000 2.381 123 L HA 0.590 4.930 4.340 0.000 0.000 0.268 123 L C 0.445 177.313 176.870 -0.004 0.000 0.997 123 L CA -0.883 53.948 54.840 -0.015 0.000 0.818 123 L CB 2.590 44.650 42.059 0.001 0.000 1.310 123 L HN 1.014 nan 8.230 nan 0.000 0.416 124 T N -2.543 111.992 114.554 -0.031 0.000 2.788 124 T HA 0.073 4.423 4.350 0.000 0.000 0.287 124 T C 0.899 175.648 174.700 0.082 0.000 1.007 124 T CA -0.092 62.019 62.100 0.019 0.000 1.005 124 T CB 0.818 69.680 68.868 -0.010 0.000 1.012 124 T HN 0.496 nan 8.240 nan 0.000 0.530 125 Y N 0.553 120.865 120.300 0.020 0.000 2.224 125 Y HA -0.048 4.502 4.550 0.000 0.000 0.289 125 Y C 2.567 178.534 175.900 0.112 0.000 1.146 125 Y CA 1.832 59.988 58.100 0.093 0.000 1.182 125 Y CB -0.281 38.217 38.460 0.063 0.000 0.983 125 Y HN 0.844 nan 8.280 nan 0.000 0.524 126 E N -0.479 119.760 120.200 0.065 0.000 2.072 126 E HA -0.260 4.090 4.350 0.000 0.000 0.191 126 E C 2.095 178.617 176.600 -0.129 0.000 0.985 126 E CA 1.376 57.753 56.400 -0.037 0.000 0.801 126 E CB -0.117 29.576 29.700 -0.012 0.000 0.750 126 E HN 0.633 nan 8.360 nan 0.000 0.452 127 Q N -0.513 119.177 119.800 -0.184 0.000 2.224 127 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 127 Q C 1.844 177.784 176.000 -0.100 0.000 0.970 127 Q CA 1.073 56.680 55.803 -0.326 0.000 0.865 127 Q CB -0.123 28.253 28.738 -0.603 0.000 0.922 127 Q HN 0.358 nan 8.270 nan 0.000 0.445 128 Y N 0.886 121.088 120.300 -0.163 0.000 2.242 128 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 128 Y C 1.598 177.434 175.900 -0.106 0.000 1.137 128 Y CA 1.131 59.178 58.100 -0.088 0.000 1.181 128 Y CB -0.106 38.256 38.460 -0.164 0.000 0.989 128 Y HN -0.001 nan 8.280 nan 0.000 0.527 129 L N -0.039 120.943 121.223 -0.401 0.000 2.093 129 L HA -0.165 4.175 4.340 0.000 0.000 0.208 129 L C 2.416 179.141 176.870 -0.241 0.000 1.085 129 L CA 1.305 55.892 54.840 -0.421 0.000 0.755 129 L CB -0.512 41.373 42.059 -0.291 0.000 0.904 129 L HN 0.157 nan 8.230 nan 0.000 0.435 130 E N -0.532 119.595 120.200 -0.122 0.000 2.153 130 E HA -0.240 4.111 4.350 0.000 0.000 0.194 130 E C 1.962 178.592 176.600 0.050 0.000 0.988 130 E CA 1.092 57.480 56.400 -0.021 0.000 0.811 130 E CB -0.343 29.380 29.700 0.040 0.000 0.746 130 E HN 0.445 nan 8.360 nan 0.000 0.466 131 Y N 1.627 121.861 120.300 -0.110 0.000 2.145 131 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 131 Y C 2.167 177.987 175.900 -0.133 0.000 1.145 131 Y CA 1.214 59.268 58.100 -0.077 0.000 1.148 131 Y CB -0.565 37.866 38.460 -0.048 0.000 0.981 131 Y HN -0.067 nan 8.280 nan 0.000 0.507 132 L N -0.722 120.297 121.223 -0.339 0.000 2.046 132 L HA -0.161 4.179 4.340 0.000 0.000 0.208 132 L C 1.395 178.134 176.870 -0.218 0.000 1.077 132 L CA 1.119 55.725 54.840 -0.389 0.000 0.747 132 L CB -1.223 40.569 42.059 -0.444 0.000 0.896 132 L HN 0.088 nan 8.230 nan 0.000 0.432 136 V N 1.320 121.205 119.914 -0.048 0.000 2.287 136 V HA -0.257 3.863 4.120 0.000 0.000 0.248 136 V C 2.194 178.295 176.094 0.011 0.000 1.053 136 V CA 2.995 65.279 62.300 -0.026 0.000 1.027 136 V CB -0.761 31.045 31.823 -0.029 0.000 0.646 136 V HN 0.706 nan 8.190 nan 0.000 0.447 137 H N 0.190 119.237 119.070 -0.038 0.000 2.353 137 H HA -0.163 4.394 4.556 0.000 0.000 0.300 137 H C 2.020 177.339 175.328 -0.015 0.000 1.090 137 H CA 2.117 58.152 56.048 -0.021 0.000 1.327 137 H CB -0.084 29.670 29.762 -0.013 0.000 1.383 137 H HN 0.406 nan 8.280 nan 0.000 0.508 138 D N -0.501 119.926 120.400 0.045 0.000 2.144 138 D HA -0.103 4.537 4.640 0.000 0.000 0.200 138 D C 2.300 178.570 176.300 -0.050 0.000 0.978 138 D CA 0.926 54.926 54.000 0.001 0.000 0.833 138 D CB -0.186 40.638 40.800 0.040 0.000 0.961 138 D HN 0.323 nan 8.370 nan 0.000 0.470 139 R N 0.454 120.925 120.500 -0.049 0.000 2.075 139 R HA -0.106 4.234 4.340 0.000 0.000 0.232 139 R C 1.283 177.541 176.300 -0.070 0.000 1.126 139 R CA 1.297 57.367 56.100 -0.050 0.000 0.963 139 R CB 0.083 30.357 30.300 -0.043 0.000 0.858 139 R HN -0.010 nan 8.270 nan 0.000 0.435 140 D N 0.377 120.715 120.400 -0.105 0.000 2.097 140 D HA -0.157 4.483 4.640 0.000 0.000 0.195 140 D C 0.656 176.862 176.300 -0.157 0.000 0.989 140 D CA 0.986 54.907 54.000 -0.131 0.000 0.827 140 D CB -0.588 40.114 40.800 -0.163 0.000 0.966 140 D HN 0.228 nan 8.370 nan 0.000 0.456 144 E N 0.884 121.037 120.200 -0.077 0.000 2.110 144 E HA -0.083 4.267 4.350 0.000 0.000 0.193 144 E C 1.585 178.094 176.600 -0.152 0.000 0.988 144 E CA 1.810 58.145 56.400 -0.107 0.000 0.804 144 E CB -0.112 29.532 29.700 -0.093 0.000 0.745 144 E HN 0.442 nan 8.360 nan 0.000 0.458 145 L N -0.062 121.072 121.223 -0.149 0.000 2.209 145 L HA 0.108 4.448 4.340 0.000 0.000 0.207 145 L C 2.515 179.175 176.870 -0.351 0.000 1.094 145 L CA 0.500 55.142 54.840 -0.330 0.000 0.790 145 L CB -0.175 41.719 42.059 -0.275 0.000 0.932 145 L HN 0.199 nan 8.230 nan 0.000 0.447 146 I N -0.059 120.507 120.570 -0.007 0.000 2.614 146 I HA -0.197 3.973 4.170 0.000 0.000 0.258 146 I C 1.767 177.920 176.117 0.061 0.000 1.189 146 I CA 0.641 62.051 61.300 0.183 0.000 1.462 146 I CB 0.083 38.210 38.000 0.211 0.000 1.092 146 I HN 0.174 nan 8.210 nan 0.000 0.442 150 S N -0.207 115.393 115.700 -0.167 0.000 2.383 150 S HA -0.203 4.267 4.470 0.000 0.000 0.227 150 S C 1.709 176.297 174.600 -0.021 0.000 1.026 150 S CA 1.829 60.013 58.200 -0.026 0.000 0.981 150 S CB -0.479 62.771 63.200 0.084 0.000 0.818 150 S HN 0.545 nan 8.310 nan 0.000 0.472 151 H N 0.704 119.670 119.070 -0.173 0.000 2.319 151 H HA -0.054 4.502 4.556 0.000 0.000 0.299 151 H C 1.360 176.478 175.328 -0.350 0.000 1.092 151 H CA 1.776 57.626 56.048 -0.330 0.000 1.302 151 H CB -0.317 29.105 29.762 -0.567 0.000 1.373 151 H HN 0.405 nan 8.280 nan 0.000 0.497 152 F N -0.249 119.655 119.950 -0.077 0.000 2.710 152 F HA 0.058 4.585 4.527 0.001 0.000 0.298 152 F C 0.872 176.641 175.800 -0.052 0.000 1.137 152 F CA 0.471 58.426 58.000 -0.075 0.000 1.444 152 F CB 0.027 39.054 39.000 0.044 0.000 1.111 152 F HN 0.144 nan 8.300 nan 0.000 0.580 153 D N 0.474 120.926 120.400 0.088 0.000 2.498 153 D HA 0.019 4.659 4.640 0.000 0.000 0.229 153 D C 1.001 177.334 176.300 0.056 0.000 1.188 153 D CA 0.180 54.250 54.000 0.117 0.000 1.028 153 D CB -0.298 40.630 40.800 0.212 0.000 1.087 153 D HN -0.037 nan 8.370 nan 0.000 0.510 154 N N 2.257 120.975 118.700 0.031 0.000 2.006 154 N HA -0.204 4.536 4.740 0.000 0.000 0.196 154 N C 0.871 176.388 175.510 0.012 0.000 1.057 154 N CA 1.306 54.348 53.050 -0.012 0.000 0.853 154 N CB -0.438 38.046 38.487 -0.005 0.000 1.051 154 N HN 0.492 nan 8.380 nan 0.000 0.423 155 N N 0.082 118.806 118.700 0.040 0.000 2.471 155 N HA 0.060 4.800 4.740 0.000 0.000 0.205 155 N C -0.397 175.150 175.510 0.061 0.000 1.251 155 N CA 0.175 53.250 53.050 0.043 0.000 0.843 155 N CB -0.034 38.479 38.487 0.043 0.000 1.044 155 N HN -0.017 nan 8.380 nan 0.000 0.461 156 S N -1.148 114.596 115.700 0.073 0.000 3.477 156 S HA -0.262 4.208 4.470 0.000 0.000 0.371 156 S C 1.235 175.901 174.600 0.110 0.000 0.965 156 S CA 0.685 58.941 58.200 0.093 0.000 1.239 156 S CB -1.722 61.514 63.200 0.061 0.000 0.918 156 S HN 0.679 nan 8.310 nan 0.000 0.498 157 S N 0.733 116.525 115.700 0.155 0.000 2.406 157 S HA 0.246 4.716 4.470 0.000 0.000 0.228 157 S C 1.923 176.642 174.600 0.199 0.000 1.020 157 S CA 1.656 59.977 58.200 0.202 0.000 0.965 157 S CB -0.507 62.845 63.200 0.253 0.000 0.798 157 S HN 2.251 nan 8.310 nan 0.000 0.488 158 G N -0.506 108.347 108.800 0.087 0.000 2.176 158 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 158 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 158 G C 0.003 174.562 174.900 -0.568 0.000 0.979 158 G CA 0.300 45.196 45.100 -0.340 0.000 0.641 158 G HN 0.492 nan 8.290 nan 0.000 0.530 159 F N -0.589 119.408 119.950 0.078 0.000 2.532 159 F HA 0.851 5.377 4.527 -0.001 0.000 0.321 159 F C 0.070 175.985 175.800 0.191 0.000 1.089 159 F CA -1.190 56.871 58.000 0.102 0.000 0.926 159 F CB 2.003 41.026 39.000 0.039 0.000 1.168 159 F HN 0.023 nan 8.300 nan 0.000 0.459 160 L N 1.072 122.486 121.223 0.319 0.000 2.350 160 L HA 0.613 4.953 4.340 0.000 0.000 0.260 160 L C 0.023 176.948 176.870 0.091 0.000 1.015 160 L CA -0.649 54.287 54.840 0.160 0.000 0.821 160 L CB 2.474 44.559 42.059 0.045 0.000 1.370 160 L HN 0.713 nan 8.230 nan 0.000 0.416 161 T N -2.271 112.311 114.554 0.047 0.000 2.849 161 T HA 0.308 4.658 4.350 0.000 0.000 0.284 161 T C 1.028 175.708 174.700 -0.033 0.000 1.004 161 T CA -0.435 61.675 62.100 0.016 0.000 1.021 161 T CB 0.809 69.685 68.868 0.014 0.000 1.013 161 T HN 0.560 nan 8.240 nan 0.000 0.527 162 K N 0.740 121.119 120.400 -0.035 0.000 2.032 162 K HA -0.172 4.149 4.320 0.000 0.000 0.209 162 K C 2.312 178.882 176.600 -0.050 0.000 1.048 162 K CA 1.768 58.018 56.287 -0.061 0.000 0.927 162 K CB -0.401 32.081 32.500 -0.031 0.000 0.712 162 K HN 0.682 nan 8.250 nan 0.000 0.441 163 N N 1.040 119.722 118.700 -0.031 0.000 2.149 163 N HA -0.143 4.597 4.740 0.000 0.000 0.188 163 N C 0.525 176.012 175.510 -0.039 0.000 1.019 163 N CA 1.045 54.077 53.050 -0.030 0.000 0.857 163 N CB 0.138 38.611 38.487 -0.023 0.000 0.997 163 N HN 0.173 nan 8.380 nan 0.000 0.426 167 N N 1.728 120.401 118.700 -0.046 0.000 2.166 167 N HA -0.057 4.683 4.740 0.000 0.000 0.186 167 N C 1.830 177.263 175.510 -0.129 0.000 1.019 167 N CA 1.535 54.520 53.050 -0.108 0.000 0.856 167 N CB -0.073 38.330 38.487 -0.140 0.000 0.993 167 N HN 0.323 nan 8.380 nan 0.000 0.426 168 I N 0.575 121.139 120.570 -0.009 0.000 2.233 168 I HA -0.168 4.002 4.170 0.000 0.000 0.243 168 I C 1.961 178.122 176.117 0.074 0.000 1.093 168 I CA 0.654 62.022 61.300 0.115 0.000 1.380 168 I CB -0.148 37.965 38.000 0.188 0.000 1.067 168 I HN 0.015 nan 8.210 nan 0.000 0.413 169 L N 0.291 121.570 121.223 0.094 0.000 2.131 169 L HA -0.178 4.162 4.340 0.000 0.000 0.210 169 L C 2.520 179.404 176.870 0.023 0.000 1.092 169 L CA 1.792 56.689 54.840 0.095 0.000 0.759 169 L CB -0.840 41.321 42.059 0.171 0.000 0.903 169 L HN 0.427 nan 8.230 nan 0.000 0.435 170 T N -6.495 108.039 114.554 -0.034 0.000 3.129 170 T HA -0.057 4.293 4.350 0.000 0.000 0.251 170 T C 1.515 176.119 174.700 -0.159 0.000 1.117 170 T CA 0.977 63.032 62.100 -0.074 0.000 1.034 170 T CB 0.198 69.022 68.868 -0.074 0.000 0.968 170 T HN 0.236 nan 8.240 nan 0.000 0.526 171 T N -0.872 113.523 114.554 -0.265 0.000 3.058 171 T HA 0.266 4.617 4.350 0.000 0.000 0.247 171 T C -0.390 174.035 174.700 -0.458 0.000 0.987 171 T CA -0.410 61.394 62.100 -0.493 0.000 1.062 171 T CB 0.208 68.541 68.868 -0.892 0.000 1.048 171 T HN 0.391 nan 8.240 nan 0.000 0.468 172 W N 1.539 122.806 121.300 -0.055 0.000 2.497 172 W HA 0.557 5.217 4.660 0.000 0.000 0.359 172 W C 1.257 177.735 176.519 -0.068 0.000 1.131 172 W CA -0.033 57.273 57.345 -0.064 0.000 1.280 172 W CB 0.281 29.689 29.460 -0.086 0.000 1.319 172 W HN 0.657 nan 8.180 nan 0.000 0.626 173 G N 1.480 110.399 108.800 0.198 0.000 2.569 173 G HA2 -0.263 3.697 3.960 0.000 0.000 0.259 173 G HA3 -0.263 3.697 3.960 0.000 0.000 0.259 173 G C -0.387 174.553 174.900 0.066 0.000 1.263 173 G CA -0.215 44.933 45.100 0.079 0.000 0.928 173 G HN 0.418 nan 8.290 nan 0.000 0.572 174 D N 2.379 122.812 120.400 0.055 0.000 2.498 174 D HA 0.481 5.121 4.640 0.000 0.000 0.229 174 D C 1.105 177.436 176.300 0.051 0.000 1.188 174 D CA 0.974 55.015 54.000 0.068 0.000 1.028 174 D CB 0.022 40.884 40.800 0.103 0.000 1.087 174 D HN 0.942 nan 8.370 nan 0.000 0.510 175 A N 2.930 125.769 122.820 0.032 0.000 2.584 175 A HA 0.031 4.351 4.320 0.000 0.000 0.239 175 A C 0.593 178.188 177.584 0.018 0.000 1.043 175 A CA 0.229 52.272 52.037 0.009 0.000 0.756 175 A CB 0.132 19.113 19.000 -0.032 0.000 0.963 175 A HN 0.573 nan 8.150 nan 0.000 0.511 176 L N 2.075 123.314 121.223 0.026 0.000 2.421 176 L HA 0.415 4.755 4.340 0.000 0.000 0.263 176 L C 1.357 178.235 176.870 0.013 0.000 1.122 176 L CA -0.560 54.300 54.840 0.033 0.000 0.804 176 L CB 1.172 43.268 42.059 0.062 0.000 1.150 176 L HN 0.903 nan 8.230 nan 0.000 0.457 177 T N -3.150 111.413 114.554 0.014 0.000 2.860 177 T HA 0.037 4.387 4.350 0.000 0.000 0.299 177 T C 0.892 175.596 174.700 0.008 0.000 1.045 177 T CA -0.499 61.603 62.100 0.004 0.000 1.071 177 T CB 1.224 70.095 68.868 0.004 0.000 0.985 177 T HN 0.757 nan 8.240 nan 0.000 0.537 178 E N 0.187 120.386 120.200 -0.003 0.000 2.085 178 E HA -0.291 4.059 4.350 0.000 0.000 0.194 178 E C 2.082 178.690 176.600 0.013 0.000 0.994 178 E CA 1.514 57.914 56.400 -0.000 0.000 0.801 178 E CB -0.090 29.604 29.700 -0.011 0.000 0.743 178 E HN 0.795 nan 8.360 nan 0.000 0.453 179 Q N 0.969 120.777 119.800 0.013 0.000 2.061 179 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 179 Q C 1.706 177.725 176.000 0.032 0.000 0.984 179 Q CA 2.280 58.094 55.803 0.019 0.000 0.846 179 Q CB -0.059 28.687 28.738 0.014 0.000 0.902 179 Q HN 0.335 nan 8.270 nan 0.000 0.421 180 E N -0.423 119.799 120.200 0.036 0.000 2.150 180 E HA -0.126 4.224 4.350 0.000 0.000 0.193 180 E C 1.824 178.470 176.600 0.076 0.000 0.985 180 E CA 0.735 57.167 56.400 0.052 0.000 0.814 180 E CB -0.194 29.535 29.700 0.049 0.000 0.752 180 E HN 0.500 nan 8.360 nan 0.000 0.466 181 A N 2.637 125.499 122.820 0.070 0.000 1.825 181 A HA -0.223 4.097 4.320 0.000 0.000 0.214 181 A C 1.879 179.518 177.584 0.093 0.000 1.206 181 A CA 1.905 53.997 52.037 0.092 0.000 0.609 181 A CB -0.799 18.238 19.000 0.062 0.000 0.851 181 A HN 0.368 nan 8.150 nan 0.000 0.445 182 N N -0.187 118.548 118.700 0.058 0.000 2.512 182 N HA -0.114 4.626 4.740 0.000 0.000 0.183 182 N C 0.985 176.538 175.510 0.071 0.000 1.073 182 N CA 1.364 54.445 53.050 0.051 0.000 0.911 182 N CB -0.492 38.012 38.487 0.027 0.000 0.964 182 N HN 0.474 nan 8.380 nan 0.000 0.447 183 D N 0.745 121.191 120.400 0.076 0.000 2.097 183 D HA 0.008 4.649 4.640 0.000 0.000 0.197 183 D C 1.719 178.090 176.300 0.118 0.000 0.984 183 D CA 1.383 55.431 54.000 0.081 0.000 0.826 183 D CB -0.091 40.749 40.800 0.067 0.000 0.973 183 D HN 0.337 nan 8.370 nan 0.000 0.460 184 A N 0.478 123.390 122.820 0.153 0.000 1.930 184 A HA -0.057 4.263 4.320 0.000 0.000 0.217 184 A C 2.549 180.332 177.584 0.332 0.000 1.175 184 A CA 0.711 52.885 52.037 0.228 0.000 0.627 184 A CB -0.677 18.477 19.000 0.257 0.000 0.815 184 A HN 0.295 nan 8.150 nan 0.000 0.443 185 L N -0.160 121.212 121.223 0.248 0.000 2.093 185 L HA -0.149 4.191 4.340 0.000 0.000 0.208 185 L C 1.627 178.608 176.870 0.185 0.000 1.085 185 L CA 0.975 55.916 54.840 0.168 0.000 0.755 185 L CB -0.487 41.571 42.059 -0.002 0.000 0.904 185 L HN 0.339 nan 8.230 nan 0.000 0.435 186 N N -0.169 118.616 118.700 0.142 0.000 2.461 186 N HA 0.014 4.754 4.740 0.000 0.000 0.188 186 N C 1.479 177.064 175.510 0.125 0.000 1.134 186 N CA 0.913 54.032 53.050 0.114 0.000 0.878 186 N CB 0.368 38.900 38.487 0.075 0.000 0.972 186 N HN 0.287 nan 8.380 nan 0.000 0.456 187 A N -0.696 122.228 122.820 0.174 0.000 2.014 187 A HA 0.134 4.454 4.320 0.000 0.000 0.210 187 A C 1.822 179.522 177.584 0.194 0.000 1.188 187 A CA 0.038 52.168 52.037 0.156 0.000 0.731 187 A CB -0.290 18.800 19.000 0.149 0.000 0.858 187 A HN 0.155 nan 8.150 nan 0.000 0.464 188 F N 0.308 120.340 119.950 0.136 0.000 2.074 188 F HA 0.144 4.671 4.527 0.000 0.000 0.290 188 F C 1.766 177.628 175.800 0.104 0.000 1.118 188 F CA 1.459 59.550 58.000 0.151 0.000 1.199 188 F CB -0.280 38.904 39.000 0.307 0.000 1.012 188 F HN 0.296 nan 8.300 nan 0.000 0.472 189 S N -0.435 115.452 115.700 0.312 0.000 3.711 189 S HA -0.421 4.049 4.470 0.000 0.000 0.625 189 S C 1.199 175.846 174.600 0.078 0.000 2.458 189 S CA 3.047 61.338 58.200 0.151 0.000 4.059 189 S CB -1.677 61.585 63.200 0.102 0.000 0.257 189 S HN 1.739 nan 8.310 nan 0.000 0.974 190 S N 0.118 115.842 115.700 0.040 0.000 4.148 190 S HA -0.370 4.100 4.470 0.000 0.000 0.515 190 S C 0.329 174.948 174.600 0.032 0.000 1.828 190 S CA 2.299 60.511 58.200 0.021 0.000 4.202 190 S CB -1.681 61.517 63.200 -0.003 0.000 0.562 190 S HN 1.357 nan 8.310 nan 0.000 0.454 191 E N 1.820 122.048 120.200 0.046 0.000 2.349 191 E HA 0.407 4.757 4.350 0.000 0.000 0.262 191 E C 0.860 177.493 176.600 0.056 0.000 1.088 191 E CA 0.217 56.645 56.400 0.045 0.000 0.899 191 E CB 0.993 30.727 29.700 0.056 0.000 1.044 191 E HN 0.476 nan 8.360 nan 0.000 0.420 192 D N 1.726 122.146 120.400 0.034 0.000 2.123 192 D HA -0.073 4.567 4.640 0.000 0.000 0.200 192 D C -0.046 176.281 176.300 0.046 0.000 0.976 192 D CA 0.887 54.905 54.000 0.030 0.000 0.831 192 D CB 0.362 41.169 40.800 0.012 0.000 0.974 192 D HN 0.209 nan 8.370 nan 0.000 0.469 193 R N 0.430 120.964 120.500 0.056 0.000 2.347 193 R HA 0.382 4.722 4.340 0.000 0.000 0.304 193 R C -0.323 176.127 176.300 0.250 0.000 1.072 193 R CA -0.030 56.144 56.100 0.124 0.000 0.980 193 R CB 1.149 31.470 30.300 0.035 0.000 0.986 193 R HN 0.236 nan 8.270 nan 0.000 0.448 194 I N 2.196 122.917 120.570 0.251 0.000 2.474 194 I HA 0.101 4.271 4.170 0.000 0.000 0.294 194 I C 0.037 176.195 176.117 0.068 0.000 1.005 194 I CA -1.045 60.375 61.300 0.201 0.000 1.113 194 I CB 1.951 39.952 38.000 0.001 0.000 1.289 194 I HN 0.448 nan 8.210 nan 0.000 0.436 195 N N 4.998 123.656 118.700 -0.070 0.000 2.406 195 N HA -0.026 4.714 4.740 0.000 0.000 0.269 195 N C 0.629 175.939 175.510 -0.333 0.000 1.210 195 N CA 0.097 52.843 53.050 -0.507 0.000 0.966 195 N CB 0.198 38.433 38.487 -0.419 0.000 1.293 195 N HN 0.486 nan 8.380 nan 0.000 0.491 196 Y N 2.725 122.822 120.300 -0.337 0.000 2.352 196 Y HA 0.035 4.585 4.550 -0.000 0.000 0.292 196 Y C 1.598 177.423 175.900 -0.124 0.000 1.136 196 Y CA 0.654 58.544 58.100 -0.350 0.000 1.227 196 Y CB -0.111 38.010 38.460 -0.566 0.000 0.991 196 Y HN 0.213 nan 8.280 nan 0.000 0.545 197 K N 1.110 121.297 120.400 -0.353 0.000 2.032 197 K HA -0.144 4.176 4.320 0.000 0.000 0.209 197 K C 2.087 178.651 176.600 -0.060 0.000 1.048 197 K CA 1.496 57.688 56.287 -0.158 0.000 0.927 197 K CB -0.705 31.631 32.500 -0.274 0.000 0.712 197 K HN 0.466 nan 8.250 nan 0.000 0.441 198 L N 0.065 121.248 121.223 -0.066 0.000 2.217 198 L HA -0.095 4.245 4.340 0.000 0.000 0.211 198 L C 2.332 179.207 176.870 0.009 0.000 1.107 198 L CA 0.503 55.384 54.840 0.069 0.000 0.783 198 L CB -0.146 42.045 42.059 0.220 0.000 0.919 198 L HN 0.030 nan 8.230 nan 0.000 0.442 199 F N -0.572 119.099 119.950 -0.464 0.000 2.146 199 F HA -0.246 4.281 4.527 0.000 0.000 0.298 199 F C 2.414 178.012 175.800 -0.338 0.000 1.096 199 F CA 1.564 59.026 58.000 -0.896 0.000 1.275 199 F CB -0.433 37.998 39.000 -0.948 0.000 1.008 199 F HN 0.041 nan 8.300 nan 0.000 0.480 200 C N 1.392 120.653 119.300 -0.064 0.000 2.446 200 C HA -0.156 4.304 4.460 0.000 0.000 0.277 200 C C 2.551 177.485 174.990 -0.093 0.000 1.275 200 C CA 1.328 60.334 59.018 -0.020 0.000 1.727 200 C CB -1.465 26.387 27.740 0.187 0.000 2.010 200 C HN 0.657 nan 8.230 nan 0.000 0.486 201 E N 0.160 120.327 120.200 -0.056 0.000 2.502 201 E HA -0.070 4.280 4.350 0.000 0.000 0.194 201 E C 0.368 176.947 176.600 -0.036 0.000 1.062 201 E CA 0.816 57.198 56.400 -0.031 0.000 0.867 201 E CB -0.197 29.503 29.700 0.001 0.000 0.888 201 E HN 0.531 nan 8.360 nan 0.000 0.510 202 D N 0.437 120.783 120.400 -0.089 0.000 2.454 202 D HA 0.201 4.841 4.640 0.000 0.000 0.219 202 D C 0.690 176.921 176.300 -0.115 0.000 1.081 202 D CA -0.192 53.784 54.000 -0.039 0.000 0.867 202 D CB 0.640 41.518 40.800 0.130 0.000 1.054 202 D HN 0.213 nan 8.370 nan 0.000 0.500 203 I N 0.000 120.410 120.570 -0.267 0.000 2.984 203 I HA 0.000 4.170 4.170 0.000 0.000 0.288 203 I CA 0.000 61.162 61.300 -0.230 0.000 1.566 203 I CB 0.000 37.773 38.000 -0.379 0.000 1.214 203 I HN 0.000 nan 8.210 nan 0.000 0.494