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 2p1m_1_A DATA FIRST_RESID 8 DATA SEQUENCE LKSXXXXXXX XXEAVALESQ TIAXXXXXXX XXXXXPLPNV TSKILAKVIE DATA SEQUENCE YXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXLILAANY DATA SEQUENCE LNIKNLLDLT CQTVADMIKG KTPEEIRTTF NIKNDFTPEE EEEVRRENQW DATA SEQUENCE AFE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.885 176.870 0.025 0.000 1.165 8 L CA 0.000 54.853 54.840 0.021 0.000 0.813 8 L CB 0.000 42.073 42.059 0.024 0.000 0.961 9 K N 1.821 122.238 120.400 0.029 0.000 2.235 9 K HA 0.589 4.909 4.320 -0.000 0.000 0.266 9 K C 0.163 176.785 176.600 0.037 0.000 0.980 9 K CA -0.526 55.778 56.287 0.028 0.000 0.849 9 K CB 2.238 34.752 32.500 0.023 0.000 1.098 9 K HN 0.647 nan 8.250 nan 0.000 0.445 21 A N 1.484 124.302 122.820 -0.004 0.000 1.908 21 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 21 A C 2.159 179.741 177.584 -0.003 0.000 1.181 21 A CA 1.889 53.922 52.037 -0.005 0.000 0.627 21 A CB -0.696 18.299 19.000 -0.008 0.000 0.818 21 A HN 0.145 nan 8.150 nan 0.000 0.445 22 V N -0.125 119.787 119.914 -0.003 0.000 2.332 22 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 22 V C 3.026 179.127 176.094 0.011 0.000 1.055 22 V CA 2.038 64.340 62.300 0.003 0.000 1.038 22 V CB -1.319 30.506 31.823 0.004 0.000 0.651 22 V HN 0.625 nan 8.190 nan 0.000 0.450 23 A N -0.412 122.413 122.820 0.007 0.000 1.969 23 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 23 A C 2.115 179.699 177.584 0.001 0.000 1.169 23 A CA 1.526 53.566 52.037 0.006 0.000 0.635 23 A CB -0.477 18.524 19.000 0.002 0.000 0.810 23 A HN 0.535 nan 8.150 nan 0.000 0.445 24 L N -0.336 120.887 121.223 -0.000 0.000 2.554 24 L HA -0.033 4.307 4.340 -0.000 0.000 0.226 24 L C 2.082 178.952 176.870 0.000 0.000 1.137 24 L CA 0.154 54.992 54.840 -0.004 0.000 0.863 24 L CB -0.277 41.779 42.059 -0.004 0.000 0.985 24 L HN 0.301 nan 8.230 nan 0.000 0.451 25 E N -0.001 120.205 120.200 0.010 0.000 2.085 25 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 25 E C 1.250 177.859 176.600 0.016 0.000 0.994 25 E CA 0.730 57.144 56.400 0.022 0.000 0.801 25 E CB -0.135 29.593 29.700 0.046 0.000 0.743 25 E HN 0.260 nan 8.360 nan 0.000 0.453 26 S N 0.921 116.623 115.700 0.004 0.000 2.455 26 S HA 0.018 4.488 4.470 -0.000 0.000 0.278 26 S C 0.856 175.434 174.600 -0.037 0.000 1.216 26 S CA -0.273 57.914 58.200 -0.022 0.000 1.055 26 S CB 1.185 64.363 63.200 -0.038 0.000 0.939 26 S HN 0.023 nan 8.310 nan 0.000 0.494 27 Q N 3.852 123.628 119.800 -0.040 0.000 2.297 27 Q HA -0.016 4.324 4.340 -0.000 0.000 0.204 27 Q C 1.746 177.707 176.000 -0.064 0.000 0.962 27 Q CA 1.887 57.665 55.803 -0.041 0.000 0.879 27 Q CB -0.355 28.365 28.738 -0.031 0.000 0.947 27 Q HN 0.854 nan 8.270 nan 0.000 0.462 28 T N 0.318 114.809 114.554 -0.104 0.000 2.674 28 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 28 T C 1.636 176.266 174.700 -0.117 0.000 1.039 28 T CA 1.481 63.490 62.100 -0.151 0.000 1.150 28 T CB -0.205 68.484 68.868 -0.298 0.000 0.864 28 T HN 0.263 nan 8.240 nan 0.000 0.427 29 I N 1.146 121.655 120.570 -0.102 0.000 2.179 29 I HA -0.071 4.099 4.170 -0.000 0.000 0.242 29 I C 1.848 177.940 176.117 -0.042 0.000 1.088 29 I CA 0.271 61.532 61.300 -0.064 0.000 1.357 29 I CB -0.581 37.391 38.000 -0.045 0.000 1.051 29 I HN 0.198 nan 8.210 nan 0.000 0.409 44 L N 3.118 124.400 121.223 0.098 0.000 2.457 44 L HA 0.330 4.669 4.340 -0.000 0.000 0.252 44 L C -1.559 175.387 176.870 0.127 0.000 1.132 44 L CA -1.569 53.382 54.840 0.185 0.000 0.938 44 L CB 2.019 44.199 42.059 0.201 0.000 1.246 44 L HN -0.019 nan 8.230 nan 0.000 0.476 45 P HA -0.115 nan 4.420 nan 0.000 0.218 45 P C 0.656 177.895 177.300 -0.102 0.000 1.146 45 P CA 1.256 64.355 63.100 -0.002 0.000 0.813 45 P CB 0.215 31.917 31.700 0.003 0.000 0.778 46 N N -1.582 116.962 118.700 -0.260 0.000 2.230 46 N HA 0.080 4.819 4.740 -0.000 0.000 0.202 46 N C -0.413 174.897 175.510 -0.333 0.000 1.119 46 N CA 0.190 52.941 53.050 -0.498 0.000 0.851 46 N CB 0.589 38.398 38.487 -1.131 0.000 0.990 46 N HN 0.024 nan 8.380 nan 0.000 0.497 47 V N 0.683 120.536 119.914 -0.101 0.000 2.487 47 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 47 V C 0.446 176.540 176.094 -0.000 0.000 1.028 47 V CA -0.802 61.497 62.300 -0.003 0.000 0.860 47 V CB 1.880 33.769 31.823 0.111 0.000 0.991 47 V HN -0.063 nan 8.190 nan 0.000 0.427 48 T N 2.922 117.470 114.554 -0.010 0.000 2.918 48 T HA 0.112 4.462 4.350 -0.000 0.000 0.302 48 T C 1.526 176.230 174.700 0.007 0.000 1.045 48 T CA 0.505 62.601 62.100 -0.006 0.000 1.114 48 T CB 1.266 70.126 68.868 -0.014 0.000 0.965 48 T HN 1.059 nan 8.240 nan 0.000 0.540 49 S N 3.181 118.885 115.700 0.007 0.000 2.374 49 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 49 S C 1.888 176.495 174.600 0.011 0.000 1.037 49 S CA 1.234 59.441 58.200 0.011 0.000 1.024 49 S CB -0.351 62.854 63.200 0.008 0.000 0.861 49 S HN 0.717 nan 8.310 nan 0.000 0.456 50 K N 0.647 121.050 120.400 0.006 0.000 2.032 50 K HA -0.055 4.265 4.320 -0.000 0.000 0.209 50 K C 2.004 178.609 176.600 0.008 0.000 1.048 50 K CA 1.710 58.000 56.287 0.005 0.000 0.927 50 K CB -0.317 32.183 32.500 -0.000 0.000 0.712 50 K HN 0.418 nan 8.250 nan 0.000 0.441 51 I N 1.120 121.694 120.570 0.006 0.000 2.353 51 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 51 I C 2.146 178.276 176.117 0.020 0.000 1.119 51 I CA 0.738 62.043 61.300 0.008 0.000 1.417 51 I CB -0.157 37.844 38.000 0.001 0.000 1.078 51 I HN 0.189 nan 8.210 nan 0.000 0.421 52 L N 0.239 121.478 121.223 0.027 0.000 2.042 52 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 52 L C 2.695 179.587 176.870 0.037 0.000 1.076 52 L CA 1.661 56.524 54.840 0.038 0.000 0.749 52 L CB -0.443 41.639 42.059 0.039 0.000 0.893 52 L HN 0.313 nan 8.230 nan 0.000 0.432 53 A N 0.037 122.874 122.820 0.029 0.000 1.892 53 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 53 A C 2.225 179.832 177.584 0.038 0.000 1.188 53 A CA 2.203 54.258 52.037 0.029 0.000 0.631 53 A CB -0.416 18.597 19.000 0.021 0.000 0.822 53 A HN 0.391 nan 8.150 nan 0.000 0.447 54 K N -0.651 119.771 120.400 0.036 0.000 2.026 54 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 54 K C 1.841 178.485 176.600 0.073 0.000 1.048 54 K CA 1.380 57.694 56.287 0.046 0.000 0.929 54 K CB -0.397 32.119 32.500 0.025 0.000 0.713 54 K HN 0.281 nan 8.250 nan 0.000 0.439 55 V N 1.802 121.752 119.914 0.059 0.000 2.332 55 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 55 V C 2.155 178.325 176.094 0.126 0.000 1.055 55 V CA 1.480 63.827 62.300 0.078 0.000 1.038 55 V CB -0.515 31.339 31.823 0.051 0.000 0.651 55 V HN 0.266 nan 8.190 nan 0.000 0.450 56 I N -0.014 120.608 120.570 0.086 0.000 2.163 56 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 56 I C 2.530 178.691 176.117 0.073 0.000 1.081 56 I CA 1.628 62.970 61.300 0.071 0.000 1.353 56 I CB -1.393 36.634 38.000 0.044 0.000 1.054 56 I HN 0.479 nan 8.210 nan 0.000 0.407 57 E N 0.179 120.423 120.200 0.073 0.000 2.086 57 E HA -0.266 4.084 4.350 -0.000 0.000 0.200 57 E C 1.091 177.739 176.600 0.080 0.000 1.012 57 E CA 1.138 57.576 56.400 0.063 0.000 0.812 57 E CB -0.229 29.509 29.700 0.063 0.000 0.743 57 E HN 0.403 nan 8.360 nan 0.000 0.453 102 I N 0.952 121.500 120.570 -0.036 0.000 2.226 102 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 102 I C 2.409 178.525 176.117 -0.001 0.000 1.100 102 I CA 1.632 62.917 61.300 -0.024 0.000 1.374 102 I CB -1.069 36.924 38.000 -0.012 0.000 1.057 102 I HN 0.316 nan 8.210 nan 0.000 0.413 103 L N 1.101 122.326 121.223 0.004 0.000 2.046 103 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 103 L C 2.951 179.858 176.870 0.062 0.000 1.077 103 L CA 1.349 56.201 54.840 0.020 0.000 0.747 103 L CB -0.715 41.341 42.059 -0.005 0.000 0.896 103 L HN 0.214 nan 8.230 nan 0.000 0.432 104 A N 0.112 122.965 122.820 0.054 0.000 1.873 104 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 104 A C 2.548 180.191 177.584 0.098 0.000 1.186 104 A CA 1.525 53.631 52.037 0.115 0.000 0.616 104 A CB -0.741 18.301 19.000 0.069 0.000 0.823 104 A HN 0.367 nan 8.150 nan 0.000 0.442 105 A N 0.140 122.974 122.820 0.022 0.000 1.978 105 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 105 A C 1.945 179.534 177.584 0.009 0.000 1.170 105 A CA 2.257 54.285 52.037 -0.014 0.000 0.636 105 A CB -0.702 18.257 19.000 -0.069 0.000 0.810 105 A HN 0.637 nan 8.150 nan 0.000 0.448 106 N N -1.805 116.918 118.700 0.040 0.000 2.251 106 N HA -0.137 4.603 4.740 -0.000 0.000 0.181 106 N C 1.602 177.160 175.510 0.080 0.000 1.019 106 N CA 1.527 54.606 53.050 0.048 0.000 0.862 106 N CB -0.434 38.084 38.487 0.051 0.000 0.992 106 N HN 0.483 nan 8.380 nan 0.000 0.429 107 Y N 0.849 121.142 120.300 -0.011 0.000 2.181 107 Y HA 0.047 4.596 4.550 -0.000 0.000 0.288 107 Y C 1.433 177.331 175.900 -0.004 0.000 1.146 107 Y CA 1.464 59.560 58.100 -0.007 0.000 1.164 107 Y CB -0.247 38.209 38.460 -0.008 0.000 0.982 107 Y HN 0.103 nan 8.280 nan 0.000 0.515 108 L N 0.740 121.858 121.223 -0.175 0.000 2.591 108 L HA -0.003 4.337 4.340 -0.000 0.000 0.228 108 L C 0.698 177.485 176.870 -0.137 0.000 1.133 108 L CA 0.661 55.352 54.840 -0.248 0.000 0.880 108 L CB -0.647 41.350 42.059 -0.103 0.000 1.033 108 L HN 0.257 nan 8.230 nan 0.000 0.450 109 N N 1.710 120.360 118.700 -0.083 0.000 2.696 109 N HA -0.231 4.509 4.740 -0.000 0.000 0.256 109 N C -0.616 174.877 175.510 -0.028 0.000 1.031 109 N CA 0.506 53.528 53.050 -0.047 0.000 0.730 109 N CB -1.158 37.295 38.487 -0.058 0.000 0.894 109 N HN 0.359 nan 8.380 nan 0.000 0.544 110 I N 1.208 121.769 120.570 -0.015 0.000 2.337 110 I HA 0.095 4.265 4.170 -0.000 0.000 0.285 110 I C 1.576 177.702 176.117 0.015 0.000 1.041 110 I CA -0.658 60.648 61.300 0.011 0.000 1.199 110 I CB 1.303 39.319 38.000 0.026 0.000 1.370 110 I HN 0.177 nan 8.210 nan 0.000 0.470 111 K N 5.225 125.639 120.400 0.024 0.000 2.032 111 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 111 K C 1.540 178.161 176.600 0.035 0.000 1.048 111 K CA 2.652 58.953 56.287 0.023 0.000 0.927 111 K CB 0.055 32.569 32.500 0.023 0.000 0.712 111 K HN 0.792 nan 8.250 nan 0.000 0.441 112 N N 0.640 119.386 118.700 0.076 0.000 2.188 112 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 112 N C 1.864 177.424 175.510 0.083 0.000 1.018 112 N CA 0.900 54.023 53.050 0.122 0.000 0.858 112 N CB -0.407 38.202 38.487 0.202 0.000 0.989 112 N HN 0.066 nan 8.380 nan 0.000 0.426 113 L N 0.496 121.700 121.223 -0.031 0.000 2.083 113 L HA 0.064 4.404 4.340 -0.000 0.000 0.209 113 L C 1.989 178.745 176.870 -0.190 0.000 1.083 113 L CA 1.269 55.880 54.840 -0.381 0.000 0.752 113 L CB -0.650 41.093 42.059 -0.526 0.000 0.899 113 L HN 0.337 nan 8.230 nan 0.000 0.433 114 L N -0.774 120.397 121.223 -0.086 0.000 1.989 114 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 114 L C 2.273 179.125 176.870 -0.030 0.000 1.071 114 L CA 1.976 56.788 54.840 -0.046 0.000 0.749 114 L CB -0.672 41.377 42.059 -0.017 0.000 0.890 114 L HN 0.337 nan 8.230 nan 0.000 0.431 115 D N -0.124 120.270 120.400 -0.010 0.000 2.106 115 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 115 D C 2.164 178.465 176.300 0.003 0.000 0.997 115 D CA 1.098 55.102 54.000 0.006 0.000 0.834 115 D CB -0.391 40.424 40.800 0.025 0.000 0.956 115 D HN 0.262 nan 8.370 nan 0.000 0.448 116 L N 0.741 121.962 121.223 -0.004 0.000 1.990 116 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 116 L C 2.552 179.407 176.870 -0.025 0.000 1.072 116 L CA 2.191 57.029 54.840 -0.003 0.000 0.755 116 L CB -0.623 41.431 42.059 -0.007 0.000 0.889 116 L HN 0.227 nan 8.230 nan 0.000 0.432 117 T N -3.954 110.563 114.554 -0.060 0.000 2.777 117 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 117 T C 1.886 176.577 174.700 -0.016 0.000 1.040 117 T CA 1.262 63.331 62.100 -0.051 0.000 1.141 117 T CB -1.147 67.676 68.868 -0.076 0.000 0.868 117 T HN 0.451 nan 8.240 nan 0.000 0.444 118 C N 1.279 120.575 119.300 -0.006 0.000 2.450 118 C HA 0.071 4.531 4.460 -0.000 0.000 0.279 118 C C 2.944 177.950 174.990 0.026 0.000 1.335 118 C CA 0.740 59.768 59.018 0.016 0.000 1.749 118 C CB -1.037 26.711 27.740 0.015 0.000 1.963 118 C HN 0.647 nan 8.230 nan 0.000 0.501 119 Q N 1.128 120.940 119.800 0.019 0.000 2.046 119 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 119 Q C 2.049 178.066 176.000 0.028 0.000 0.975 119 Q CA 2.475 58.292 55.803 0.024 0.000 0.836 119 Q CB -0.710 28.041 28.738 0.022 0.000 0.896 119 Q HN 0.548 nan 8.270 nan 0.000 0.428 120 T N -0.068 114.498 114.554 0.019 0.000 2.699 120 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 120 T C 1.726 176.443 174.700 0.028 0.000 1.036 120 T CA 1.590 63.699 62.100 0.016 0.000 1.147 120 T CB -0.370 68.498 68.868 -0.000 0.000 0.862 120 T HN 0.144 nan 8.240 nan 0.000 0.446 121 V N 1.508 121.446 119.914 0.040 0.000 2.427 121 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 121 V C 2.830 179.005 176.094 0.136 0.000 1.051 121 V CA 1.562 63.916 62.300 0.090 0.000 1.048 121 V CB -1.139 30.752 31.823 0.113 0.000 0.666 121 V HN 0.523 nan 8.190 nan 0.000 0.456 122 A N -0.206 122.667 122.820 0.089 0.000 1.969 122 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 122 A C 1.930 179.556 177.584 0.068 0.000 1.169 122 A CA 1.794 53.875 52.037 0.074 0.000 0.635 122 A CB -0.506 18.521 19.000 0.046 0.000 0.810 122 A HN 0.524 nan 8.150 nan 0.000 0.445 123 D N -0.478 119.957 120.400 0.059 0.000 2.264 123 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 123 D C 1.726 178.064 176.300 0.063 0.000 0.966 123 D CA 0.920 54.950 54.000 0.050 0.000 0.864 123 D CB -0.248 40.573 40.800 0.036 0.000 0.933 123 D HN 0.504 nan 8.370 nan 0.000 0.499 124 M N -0.480 119.175 119.600 0.092 0.000 2.562 124 M HA 0.071 4.551 4.480 -0.000 0.000 0.257 124 M C 1.636 178.037 176.300 0.168 0.000 1.099 124 M CA 0.645 56.019 55.300 0.123 0.000 1.099 124 M CB 0.398 33.074 32.600 0.126 0.000 1.427 124 M HN -0.014 nan 8.290 nan 0.000 0.489 125 I N -1.217 119.435 120.570 0.136 0.000 3.445 125 I HA 0.011 4.181 4.170 -0.000 0.000 0.288 125 I C 0.584 176.730 176.117 0.047 0.000 1.198 125 I CA 0.023 61.375 61.300 0.087 0.000 1.417 125 I CB 0.163 38.187 38.000 0.040 0.000 1.205 125 I HN 0.014 nan 8.210 nan 0.000 0.448 126 K N 1.789 122.215 120.400 0.044 0.000 2.524 126 K HA 0.073 4.393 4.320 -0.000 0.000 0.279 126 K C 1.114 177.731 176.600 0.029 0.000 0.993 126 K CA 1.000 57.305 56.287 0.030 0.000 1.030 126 K CB 0.092 32.610 32.500 0.029 0.000 0.891 126 K HN 0.427 nan 8.250 nan 0.000 0.488 127 G N 2.274 111.088 108.800 0.023 0.000 2.196 127 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.268 127 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.268 127 G C -0.112 174.802 174.900 0.023 0.000 0.975 127 G CA 0.504 45.617 45.100 0.022 0.000 0.648 127 G HN 0.551 nan 8.290 nan 0.000 0.538 128 K N 1.030 121.446 120.400 0.025 0.000 2.098 128 K HA 0.523 4.843 4.320 -0.000 0.000 0.258 128 K C 1.004 177.615 176.600 0.018 0.000 0.973 128 K CA 0.092 56.395 56.287 0.027 0.000 0.898 128 K CB 1.036 33.561 32.500 0.041 0.000 1.057 128 K HN 0.316 nan 8.250 nan 0.000 0.447 129 T N -1.199 113.365 114.554 0.018 0.000 2.828 129 T HA 0.124 4.474 4.350 -0.000 0.000 0.290 129 T C -1.875 172.830 174.700 0.008 0.000 1.019 129 T CA -1.574 60.533 62.100 0.012 0.000 1.031 129 T CB 0.812 69.689 68.868 0.013 0.000 1.001 129 T HN 0.215 nan 8.240 nan 0.000 0.531 130 P HA -0.113 nan 4.420 nan 0.000 0.216 130 P C 1.448 178.757 177.300 0.015 0.000 1.150 130 P CA 1.027 64.129 63.100 0.003 0.000 0.843 130 P CB 0.103 31.805 31.700 0.004 0.000 0.787 131 E N 0.151 120.363 120.200 0.020 0.000 2.072 131 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 131 E C 1.857 178.479 176.600 0.037 0.000 0.982 131 E CA 1.354 57.771 56.400 0.029 0.000 0.803 131 E CB -0.699 29.016 29.700 0.025 0.000 0.755 131 E HN 0.270 nan 8.360 nan 0.000 0.453 132 E N -0.251 119.971 120.200 0.036 0.000 2.153 132 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 132 E C 2.111 178.756 176.600 0.076 0.000 0.988 132 E CA 0.991 57.421 56.400 0.050 0.000 0.811 132 E CB -0.107 29.619 29.700 0.044 0.000 0.746 132 E HN 0.351 nan 8.360 nan 0.000 0.466 133 I N 1.445 122.046 120.570 0.052 0.000 2.133 133 I HA -0.271 3.899 4.170 -0.000 0.000 0.238 133 I C 2.560 178.728 176.117 0.084 0.000 1.074 133 I CA 1.208 62.532 61.300 0.040 0.000 1.342 133 I CB -0.284 37.663 38.000 -0.088 0.000 1.053 133 I HN 0.073 nan 8.210 nan 0.000 0.404 134 R N 0.130 120.653 120.500 0.039 0.000 2.237 134 R HA -0.060 4.280 4.340 -0.000 0.000 0.219 134 R C 1.814 178.185 176.300 0.118 0.000 1.080 134 R CA 1.375 57.519 56.100 0.073 0.000 0.995 134 R CB -1.109 29.214 30.300 0.039 0.000 0.875 134 R HN 0.245 nan 8.270 nan 0.000 0.462 135 T N 1.458 116.076 114.554 0.106 0.000 2.732 135 T HA -0.117 4.233 4.350 -0.000 0.000 0.261 135 T C 1.988 176.756 174.700 0.113 0.000 1.040 135 T CA 2.158 64.313 62.100 0.091 0.000 1.145 135 T CB -0.271 68.635 68.868 0.065 0.000 0.866 135 T HN 0.604 nan 8.240 nan 0.000 0.427 136 T N 0.228 114.879 114.554 0.163 0.000 2.788 136 T HA 0.049 4.399 4.350 -0.000 0.000 0.268 136 T C 1.093 175.849 174.700 0.093 0.000 1.044 136 T CA 0.689 62.869 62.100 0.135 0.000 1.139 136 T CB -0.653 68.316 68.868 0.169 0.000 0.867 136 T HN 0.260 nan 8.240 nan 0.000 0.454 137 F N 1.642 121.595 119.950 0.004 0.000 2.192 137 F HA 0.427 4.954 4.527 -0.000 0.000 0.269 137 F C 1.365 177.166 175.800 0.001 0.000 0.946 137 F CA -1.132 56.869 58.000 0.001 0.000 1.139 137 F CB 0.379 39.380 39.000 0.002 0.000 1.877 137 F HN -0.039 nan 8.300 nan 0.000 0.571 138 N N -0.187 118.642 118.700 0.215 0.000 2.646 138 N HA 0.345 5.085 4.740 -0.000 0.000 0.303 138 N C -1.547 174.016 175.510 0.089 0.000 1.921 138 N CA -0.026 53.090 53.050 0.110 0.000 0.872 138 N CB 0.182 38.704 38.487 0.058 0.000 1.327 138 N HN 0.257 nan 8.380 nan 0.000 0.492 139 I N 1.384 122.010 120.570 0.094 0.000 2.428 139 I HA 0.235 4.405 4.170 -0.000 0.000 0.296 139 I C 0.312 176.445 176.117 0.027 0.000 0.985 139 I CA -0.787 60.540 61.300 0.045 0.000 1.260 139 I CB 1.298 39.308 38.000 0.017 0.000 1.389 139 I HN 0.134 nan 8.210 nan 0.000 0.484 140 K N 4.229 124.633 120.400 0.008 0.000 2.118 140 K HA 0.301 4.621 4.320 -0.000 0.000 0.267 140 K C -0.367 176.229 176.600 -0.006 0.000 0.991 140 K CA -0.729 55.561 56.287 0.005 0.000 0.916 140 K CB 1.090 33.589 32.500 -0.002 0.000 1.041 140 K HN 0.412 nan 8.250 nan 0.000 0.455 141 N N 2.802 121.513 118.700 0.018 0.000 2.402 141 N HA -0.043 4.697 4.740 -0.000 0.000 0.259 141 N C -0.615 174.895 175.510 0.001 0.000 1.167 141 N CA -0.241 52.836 53.050 0.044 0.000 0.949 141 N CB 0.610 39.154 38.487 0.095 0.000 1.212 141 N HN 0.719 nan 8.380 nan 0.000 0.493 142 D N 2.725 123.058 120.400 -0.111 0.000 2.342 142 D HA -0.002 4.638 4.640 -0.000 0.000 0.221 142 D C -0.115 176.073 176.300 -0.185 0.000 1.101 142 D CA -0.198 53.709 54.000 -0.155 0.000 0.837 142 D CB -0.729 39.955 40.800 -0.194 0.000 0.938 142 D HN 0.253 nan 8.370 nan 0.000 0.508 143 F N 2.019 121.959 119.950 -0.017 0.000 2.427 143 F HA 0.198 4.725 4.527 -0.000 0.000 0.352 143 F C 1.548 177.338 175.800 -0.016 0.000 1.100 143 F CA -0.809 57.180 58.000 -0.018 0.000 1.191 143 F CB 1.032 40.020 39.000 -0.021 0.000 1.128 143 F HN -0.206 nan 8.300 nan 0.000 0.533 144 T N 1.613 116.277 114.554 0.183 0.000 2.930 144 T HA 0.115 4.465 4.350 -0.000 0.000 0.306 144 T C -1.862 172.891 174.700 0.088 0.000 1.045 144 T CA -1.567 60.593 62.100 0.101 0.000 1.134 144 T CB 1.239 70.145 68.868 0.064 0.000 0.961 144 T HN 0.309 nan 8.240 nan 0.000 0.545 145 P HA -0.167 nan 4.420 nan 0.000 0.217 145 P C 1.605 178.898 177.300 -0.011 0.000 1.151 145 P CA 1.097 64.205 63.100 0.014 0.000 0.849 145 P CB 0.100 31.805 31.700 0.008 0.000 0.787 146 E N -0.040 120.159 120.200 -0.002 0.000 2.051 146 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 146 E C 1.966 178.548 176.600 -0.031 0.000 0.991 146 E CA 1.295 57.684 56.400 -0.018 0.000 0.799 146 E CB -0.703 28.993 29.700 -0.007 0.000 0.748 146 E HN 0.469 nan 8.360 nan 0.000 0.449 147 E N 0.753 120.959 120.200 0.009 0.000 2.077 147 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 147 E C 2.132 178.648 176.600 -0.140 0.000 0.989 147 E CA 1.052 57.464 56.400 0.020 0.000 0.800 147 E CB -0.059 29.762 29.700 0.201 0.000 0.746 147 E HN 0.298 nan 8.360 nan 0.000 0.452 148 E N 0.836 120.920 120.200 -0.193 0.000 2.150 148 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 148 E C 2.035 178.472 176.600 -0.272 0.000 0.985 148 E CA 1.298 57.458 56.400 -0.400 0.000 0.814 148 E CB 0.083 29.626 29.700 -0.263 0.000 0.752 148 E HN 0.365 nan 8.360 nan 0.000 0.466 149 E N 0.427 120.524 120.200 -0.172 0.000 2.107 149 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 149 E C 2.045 178.529 176.600 -0.194 0.000 0.982 149 E CA 1.079 57.385 56.400 -0.158 0.000 0.809 149 E CB -0.250 29.381 29.700 -0.114 0.000 0.756 149 E HN 0.283 nan 8.360 nan 0.000 0.459 150 E N 0.844 120.939 120.200 -0.175 0.000 2.072 150 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 150 E C 2.166 178.658 176.600 -0.180 0.000 0.985 150 E CA 1.337 57.632 56.400 -0.175 0.000 0.801 150 E CB 0.198 29.829 29.700 -0.114 0.000 0.750 150 E HN 0.218 nan 8.360 nan 0.000 0.452 151 V N 1.050 120.851 119.914 -0.189 0.000 2.270 151 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 151 V C 2.603 178.604 176.094 -0.154 0.000 1.043 151 V CA 2.054 64.252 62.300 -0.170 0.000 1.014 151 V CB -0.607 31.055 31.823 -0.269 0.000 0.645 151 V HN 0.271 nan 8.190 nan 0.000 0.447 152 R N 0.063 120.446 120.500 -0.193 0.000 2.091 152 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 152 R C 2.516 178.726 176.300 -0.149 0.000 1.136 152 R CA 2.087 58.101 56.100 -0.142 0.000 0.959 152 R CB -0.284 29.932 30.300 -0.139 0.000 0.856 152 R HN 0.423 nan 8.270 nan 0.000 0.437 153 R N 0.480 120.818 120.500 -0.271 0.000 2.070 153 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 153 R C 2.193 178.228 176.300 -0.441 0.000 1.137 153 R CA 2.071 57.847 56.100 -0.541 0.000 0.945 153 R CB -0.249 29.590 30.300 -0.769 0.000 0.845 153 R HN 0.336 nan 8.270 nan 0.000 0.430 154 E N -0.023 120.027 120.200 -0.250 0.000 2.058 154 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 154 E C 1.646 178.289 176.600 0.071 0.000 0.997 154 E CA 1.633 57.984 56.400 -0.083 0.000 0.801 154 E CB -0.008 29.710 29.700 0.030 0.000 0.746 154 E HN 0.345 nan 8.360 nan 0.000 0.450 155 N N 0.563 119.342 118.700 0.132 0.000 2.036 155 N HA -0.216 4.524 4.740 -0.000 0.000 0.195 155 N C 1.820 177.435 175.510 0.174 0.000 1.037 155 N CA 1.615 54.794 53.050 0.215 0.000 0.855 155 N CB -0.353 38.190 38.487 0.093 0.000 1.033 155 N HN 0.330 nan 8.380 nan 0.000 0.423 156 Q N -1.387 118.489 119.800 0.126 0.000 2.096 156 Q HA -0.040 4.300 4.340 -0.000 0.000 0.197 156 Q C 1.784 177.948 176.000 0.274 0.000 0.964 156 Q CA 0.851 56.770 55.803 0.193 0.000 0.838 156 Q CB -0.111 28.760 28.738 0.222 0.000 0.906 156 Q HN 0.446 nan 8.270 nan 0.000 0.444 157 W N -0.036 121.220 121.300 -0.074 0.000 2.436 157 W HA 0.109 4.769 4.660 -0.000 0.000 0.284 157 W C 2.032 178.438 176.519 -0.189 0.000 1.225 157 W CA 0.815 58.096 57.345 -0.108 0.000 1.271 157 W CB -0.405 28.995 29.460 -0.100 0.000 1.114 157 W HN 0.142 nan 8.180 nan 0.000 0.559 158 A N -2.438 120.322 122.820 -0.100 0.000 2.108 158 A HA 0.251 4.571 4.320 -0.000 0.000 0.206 158 A C 1.144 178.359 177.584 -0.615 0.000 1.212 158 A CA 0.457 52.179 52.037 -0.524 0.000 0.843 158 A CB -0.459 17.917 19.000 -1.041 0.000 0.902 158 A HN 0.158 nan 8.150 nan 0.000 0.477 159 F N -0.099 119.890 119.950 0.065 0.000 2.724 159 F HA 0.377 4.904 4.527 -0.000 0.000 0.310 159 F C 0.592 176.412 175.800 0.035 0.000 1.107 159 F CA -0.187 57.836 58.000 0.039 0.000 1.218 159 F CB 0.710 39.725 39.000 0.025 0.000 1.042 159 F HN 0.094 nan 8.300 nan 0.000 0.540 160 E N 0.000 120.286 120.200 0.144 0.000 2.725 160 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 160 E CA 0.000 56.460 56.400 0.099 0.000 0.976 160 E CB 0.000 29.756 29.700 0.093 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440