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 3ezi_1_D DATA FIRST_RESID 42 DATA SEQUENCE GSAHAINKAG SLRMQSYRLL AAVPLSEKDK PLIKEMEQTA FSAELTRAAE DATA SEQUENCE RDGQLAQLQG LQDYWRNELI PALMRAQNRE TVSADVSQFV AGLDQLVSGF 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 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 42 G C 0.000 174.764 174.900 -0.227 0.000 0.946 42 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 43 S N -0.520 115.019 115.700 -0.268 0.000 3.896 43 S HA 0.141 4.611 4.470 -0.000 0.000 0.589 43 S C 1.285 175.616 174.600 -0.448 0.000 0.691 43 S CA 1.106 59.067 58.200 -0.397 0.000 1.396 43 S CB -1.310 61.525 63.200 -0.609 0.000 0.831 43 S HN 2.274 nan 8.310 nan 0.000 0.800 44 A N 3.204 125.761 122.820 -0.438 0.000 1.972 44 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 44 A C 1.357 178.669 177.584 -0.453 0.000 1.169 44 A CA 2.180 53.953 52.037 -0.440 0.000 0.635 44 A CB -0.743 17.969 19.000 -0.481 0.000 0.810 44 A HN 1.034 nan 8.150 nan 0.000 0.446 45 H N -0.803 118.186 119.070 -0.136 0.000 2.428 45 H HA 0.235 4.791 4.556 -0.000 0.000 0.296 45 H C 2.343 177.592 175.328 -0.131 0.000 1.062 45 H CA 0.898 56.882 56.048 -0.108 0.000 1.350 45 H CB -0.019 29.689 29.762 -0.090 0.000 1.403 45 H HN 0.528 nan 8.280 nan 0.000 0.533 46 A N 0.907 123.617 122.820 -0.183 0.000 1.929 46 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 46 A C 2.213 179.726 177.584 -0.118 0.000 1.176 46 A CA 1.012 52.919 52.037 -0.217 0.000 0.628 46 A CB -0.526 18.136 19.000 -0.563 0.000 0.816 46 A HN 0.335 nan 8.150 nan 0.000 0.444 47 I N -0.303 120.172 120.570 -0.159 0.000 2.315 47 I HA -0.257 3.912 4.170 -0.000 0.000 0.248 47 I C 2.379 178.497 176.117 0.001 0.000 1.117 47 I CA 1.571 62.869 61.300 -0.004 0.000 1.404 47 I CB -0.393 37.595 38.000 -0.020 0.000 1.071 47 I HN 0.515 nan 8.210 nan 0.000 0.419 48 N N 0.601 119.287 118.700 -0.024 0.000 2.120 48 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 48 N C 1.898 177.419 175.510 0.018 0.000 1.024 48 N CA 0.872 53.925 53.050 0.005 0.000 0.852 48 N CB 0.218 38.718 38.487 0.021 0.000 1.003 48 N HN 0.097 nan 8.380 nan 0.000 0.424 49 K N 0.729 121.137 120.400 0.013 0.000 2.057 49 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 49 K C 1.963 178.572 176.600 0.015 0.000 1.049 49 K CA 1.061 57.355 56.287 0.012 0.000 0.931 49 K CB -0.535 31.965 32.500 0.000 0.000 0.714 49 K HN 0.255 nan 8.250 nan 0.000 0.440 50 A N 1.090 123.926 122.820 0.026 0.000 1.933 50 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 50 A C 2.485 180.081 177.584 0.019 0.000 1.175 50 A CA 2.084 54.129 52.037 0.013 0.000 0.628 50 A CB -1.078 17.944 19.000 0.038 0.000 0.814 50 A HN 0.389 nan 8.150 nan 0.000 0.444 51 G N -0.806 108.013 108.800 0.031 0.000 2.418 51 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 51 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 51 G C 1.817 176.753 174.900 0.060 0.000 1.158 51 G CA 1.294 46.420 45.100 0.043 0.000 0.771 51 G HN 0.485 nan 8.290 nan 0.000 0.545 52 S N 0.389 116.120 115.700 0.051 0.000 2.368 52 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 52 S C 2.301 176.953 174.600 0.086 0.000 1.030 52 S CA 0.801 59.038 58.200 0.061 0.000 0.999 52 S CB -0.243 62.982 63.200 0.042 0.000 0.844 52 S HN 0.317 nan 8.310 nan 0.000 0.459 53 L N 0.974 122.246 121.223 0.081 0.000 2.083 53 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 53 L C 2.724 179.718 176.870 0.208 0.000 1.083 53 L CA 1.217 56.146 54.840 0.148 0.000 0.752 53 L CB -0.409 41.725 42.059 0.124 0.000 0.899 53 L HN 0.262 nan 8.230 nan 0.000 0.433 54 R N -0.200 120.386 120.500 0.145 0.000 2.075 54 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 54 R C 2.337 178.798 176.300 0.268 0.000 1.126 54 R CA 1.321 57.534 56.100 0.188 0.000 0.963 54 R CB 0.006 30.400 30.300 0.157 0.000 0.858 54 R HN 0.218 nan 8.270 nan 0.000 0.435 55 M N 0.543 120.270 119.600 0.212 0.000 2.175 55 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 55 M C 2.061 178.476 176.300 0.192 0.000 1.063 55 M CA 1.619 57.046 55.300 0.212 0.000 1.119 55 M CB -0.802 31.878 32.600 0.133 0.000 1.377 55 M HN 0.214 nan 8.290 nan 0.000 0.415 56 Q N 0.026 119.921 119.800 0.160 0.000 2.124 56 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 56 Q C 2.222 178.303 176.000 0.136 0.000 0.977 56 Q CA 2.122 58.011 55.803 0.142 0.000 0.850 56 Q CB -0.273 28.549 28.738 0.140 0.000 0.901 56 Q HN 0.653 nan 8.270 nan 0.000 0.429 57 S N -0.450 115.332 115.700 0.138 0.000 2.368 57 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 57 S C 1.759 176.319 174.600 -0.065 0.000 1.029 57 S CA 0.915 59.134 58.200 0.031 0.000 0.988 57 S CB -0.544 62.682 63.200 0.043 0.000 0.838 57 S HN 0.360 nan 8.310 nan 0.000 0.462 58 Y N 2.099 122.467 120.300 0.113 0.000 2.314 58 Y HA 0.202 4.752 4.550 -0.000 0.000 0.293 58 Y C 2.815 178.753 175.900 0.063 0.000 1.129 58 Y CA 0.797 58.945 58.100 0.080 0.000 1.201 58 Y CB -0.298 38.204 38.460 0.069 0.000 0.999 58 Y HN 0.196 nan 8.280 nan 0.000 0.541 59 R N -0.253 120.363 120.500 0.193 0.000 2.096 59 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 59 R C 2.080 178.433 176.300 0.089 0.000 1.127 59 R CA 1.415 57.591 56.100 0.127 0.000 0.968 59 R CB -0.563 29.801 30.300 0.106 0.000 0.861 59 R HN 0.341 nan 8.270 nan 0.000 0.440 60 L N 0.358 121.624 121.223 0.072 0.000 2.093 60 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 60 L C 2.368 179.253 176.870 0.026 0.000 1.085 60 L CA 0.547 55.410 54.840 0.038 0.000 0.755 60 L CB -0.375 41.695 42.059 0.018 0.000 0.904 60 L HN 0.179 nan 8.230 nan 0.000 0.435 61 L N 0.377 121.619 121.223 0.032 0.000 2.046 61 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 61 L C 2.584 179.488 176.870 0.057 0.000 1.077 61 L CA 1.995 56.857 54.840 0.036 0.000 0.747 61 L CB -0.654 41.437 42.059 0.054 0.000 0.896 61 L HN 0.141 nan 8.230 nan 0.000 0.432 62 A N -0.756 122.114 122.820 0.082 0.000 2.015 62 A HA 0.037 4.356 4.320 -0.000 0.000 0.219 62 A C 2.274 179.885 177.584 0.045 0.000 1.163 62 A CA 1.318 53.397 52.037 0.070 0.000 0.646 62 A CB -0.902 18.147 19.000 0.081 0.000 0.806 62 A HN 0.542 nan 8.150 nan 0.000 0.448 63 A N -0.670 122.173 122.820 0.039 0.000 2.208 63 A HA 0.411 4.731 4.320 -0.000 0.000 0.209 63 A C 0.834 178.427 177.584 0.014 0.000 1.161 63 A CA 0.040 52.093 52.037 0.026 0.000 0.782 63 A CB -0.417 18.598 19.000 0.025 0.000 0.816 63 A HN 0.216 nan 8.150 nan 0.000 0.477 64 V N 2.160 122.082 119.914 0.012 0.000 2.599 64 V HA 0.093 4.213 4.120 -0.000 0.000 0.300 64 V C -2.162 173.934 176.094 0.004 0.000 1.034 64 V CA -0.739 61.562 62.300 0.002 0.000 1.115 64 V CB 0.616 32.439 31.823 -0.000 0.000 0.934 64 V HN 0.305 nan 8.190 nan 0.000 0.485 65 P HA 0.300 nan 4.420 nan 0.000 0.281 65 P C -0.300 176.995 177.300 -0.009 0.000 1.252 65 P CA -0.338 62.757 63.100 -0.008 0.000 0.778 65 P CB 0.485 32.180 31.700 -0.009 0.000 0.895 66 L N 1.971 123.184 121.223 -0.016 0.000 2.467 66 L HA 0.352 4.691 4.340 -0.000 0.000 0.270 66 L C 1.084 177.947 176.870 -0.013 0.000 1.205 66 L CA 0.441 55.272 54.840 -0.014 0.000 0.828 66 L CB 0.255 42.299 42.059 -0.025 0.000 1.101 66 L HN 0.548 nan 8.230 nan 0.000 0.479 67 S N -0.584 115.111 115.700 -0.007 0.000 2.794 67 S HA 0.227 4.697 4.470 -0.000 0.000 0.299 67 S C 0.406 175.004 174.600 -0.003 0.000 1.179 67 S CA -0.682 57.514 58.200 -0.006 0.000 0.838 67 S CB 1.540 64.738 63.200 -0.003 0.000 1.206 67 S HN 0.571 nan 8.310 nan 0.000 0.523 68 E N 1.562 121.761 120.200 -0.002 0.000 2.147 68 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 68 E C 1.671 178.275 176.600 0.006 0.000 1.005 68 E CA 2.258 58.658 56.400 0.001 0.000 0.810 68 E CB -0.463 29.238 29.700 0.001 0.000 0.736 68 E HN 0.709 nan 8.360 nan 0.000 0.460 69 K N -0.417 119.988 120.400 0.008 0.000 2.515 69 K HA -0.086 4.233 4.320 -0.000 0.000 0.196 69 K C 0.666 177.276 176.600 0.017 0.000 1.038 69 K CA 1.378 57.672 56.287 0.012 0.000 0.967 69 K CB 0.171 32.678 32.500 0.012 0.000 0.780 69 K HN 0.071 nan 8.250 nan 0.000 0.483 70 D N 1.425 121.834 120.400 0.015 0.000 2.339 70 D HA 0.017 4.656 4.640 -0.000 0.000 0.217 70 D C 1.075 177.391 176.300 0.027 0.000 1.050 70 D CA 0.309 54.321 54.000 0.021 0.000 0.856 70 D CB 0.338 41.146 40.800 0.013 0.000 0.922 70 D HN 0.295 nan 8.370 nan 0.000 0.518 71 K N 0.779 121.193 120.400 0.023 0.000 2.057 71 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 71 K C -0.692 175.935 176.600 0.045 0.000 1.049 71 K CA 1.018 57.323 56.287 0.031 0.000 0.931 71 K CB -0.642 31.872 32.500 0.022 0.000 0.714 71 K HN 0.110 nan 8.250 nan 0.000 0.440 72 P HA -0.184 nan 4.420 nan 0.000 0.215 72 P C 1.300 178.635 177.300 0.058 0.000 1.153 72 P CA 0.920 64.047 63.100 0.044 0.000 0.853 72 P CB 0.095 31.816 31.700 0.035 0.000 0.788 73 L N -0.925 120.334 121.223 0.060 0.000 2.093 73 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 73 L C 2.123 179.057 176.870 0.106 0.000 1.085 73 L CA 1.651 56.535 54.840 0.074 0.000 0.755 73 L CB -1.138 40.962 42.059 0.067 0.000 0.904 73 L HN -0.128 nan 8.230 nan 0.000 0.435 74 I N -0.370 120.267 120.570 0.112 0.000 2.226 74 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 74 I C 2.549 178.798 176.117 0.220 0.000 1.100 74 I CA 1.508 62.916 61.300 0.179 0.000 1.374 74 I CB -0.397 37.674 38.000 0.119 0.000 1.057 74 I HN 0.314 nan 8.210 nan 0.000 0.413 75 K N 1.084 121.570 120.400 0.144 0.000 2.097 75 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 75 K C 2.099 178.758 176.600 0.099 0.000 1.049 75 K CA 1.562 57.924 56.287 0.125 0.000 0.933 75 K CB -0.053 32.496 32.500 0.082 0.000 0.717 75 K HN 0.297 nan 8.250 nan 0.000 0.442 76 E N 0.503 120.753 120.200 0.084 0.000 2.077 76 E HA -0.231 4.118 4.350 -0.000 0.000 0.193 76 E C 2.051 178.681 176.600 0.049 0.000 0.989 76 E CA 1.213 57.649 56.400 0.060 0.000 0.800 76 E CB -0.072 29.663 29.700 0.059 0.000 0.746 76 E HN 0.355 nan 8.360 nan 0.000 0.452 77 M N 0.671 120.321 119.600 0.083 0.000 2.159 77 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 77 M C 2.205 178.408 176.300 -0.162 0.000 1.063 77 M CA 1.649 56.971 55.300 0.038 0.000 1.110 77 M CB -0.026 32.695 32.600 0.202 0.000 1.374 77 M HN 0.103 nan 8.290 nan 0.000 0.411 78 E N -0.170 119.988 120.200 -0.069 0.000 2.077 78 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 78 E C 1.862 178.452 176.600 -0.018 0.000 0.989 78 E CA 1.552 57.845 56.400 -0.180 0.000 0.800 78 E CB -0.071 29.722 29.700 0.155 0.000 0.746 78 E HN 0.656 nan 8.360 nan 0.000 0.452 79 Q N -0.363 119.449 119.800 0.020 0.000 2.124 79 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 79 Q C 2.196 178.197 176.000 0.002 0.000 0.977 79 Q CA 1.836 57.661 55.803 0.038 0.000 0.850 79 Q CB -0.034 28.723 28.738 0.032 0.000 0.901 79 Q HN 0.279 nan 8.270 nan 0.000 0.429 80 T N 0.900 115.425 114.554 -0.049 0.000 2.770 80 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 80 T C 1.971 176.581 174.700 -0.149 0.000 1.039 80 T CA 1.126 63.184 62.100 -0.070 0.000 1.142 80 T CB -0.248 68.588 68.868 -0.053 0.000 0.868 80 T HN 0.387 nan 8.240 nan 0.000 0.435 81 A N 0.791 123.426 122.820 -0.308 0.000 1.972 81 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 81 A C 1.435 178.623 177.584 -0.661 0.000 1.169 81 A CA 1.227 52.934 52.037 -0.549 0.000 0.635 81 A CB -0.714 17.697 19.000 -0.981 0.000 0.810 81 A HN 0.524 nan 8.150 nan 0.000 0.446 82 F N 0.898 120.757 119.950 -0.152 0.000 2.639 82 F HA 0.167 4.694 4.527 0.000 0.000 0.300 82 F C 1.233 177.004 175.800 -0.048 0.000 1.109 82 F CA -0.022 57.929 58.000 -0.080 0.000 1.335 82 F CB -0.054 38.902 39.000 -0.074 0.000 1.014 82 F HN 0.114 nan 8.300 nan 0.000 0.537 83 S N 0.275 115.989 115.700 0.022 0.000 2.549 83 S HA 0.283 4.753 4.470 -0.000 0.000 0.286 83 S C 1.495 176.112 174.600 0.029 0.000 1.314 83 S CA -0.156 58.058 58.200 0.025 0.000 1.062 83 S CB 1.524 64.721 63.200 -0.005 0.000 0.865 83 S HN 0.318 nan 8.310 nan 0.000 0.498 84 A N 1.840 124.678 122.820 0.031 0.000 1.940 84 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 84 A C 2.116 179.708 177.584 0.015 0.000 1.176 84 A CA 1.869 53.922 52.037 0.027 0.000 0.631 84 A CB -0.947 18.064 19.000 0.019 0.000 0.814 84 A HN 0.948 nan 8.150 nan 0.000 0.446 85 E N -0.461 119.740 120.200 0.003 0.000 2.112 85 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 85 E C 1.742 178.335 176.600 -0.011 0.000 0.979 85 E CA 0.914 57.310 56.400 -0.007 0.000 0.814 85 E CB -0.385 29.309 29.700 -0.010 0.000 0.762 85 E HN 0.371 nan 8.360 nan 0.000 0.460 86 L N 0.386 121.606 121.223 -0.006 0.000 2.083 86 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 86 L C 2.044 178.938 176.870 0.040 0.000 1.083 86 L CA 2.078 56.924 54.840 0.009 0.000 0.752 86 L CB -0.939 41.119 42.059 -0.002 0.000 0.899 86 L HN 0.148 nan 8.230 nan 0.000 0.433 87 T N -0.648 113.923 114.554 0.029 0.000 2.737 87 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 87 T C 1.998 176.726 174.700 0.047 0.000 1.038 87 T CA 1.415 63.541 62.100 0.044 0.000 1.144 87 T CB -0.117 68.781 68.868 0.051 0.000 0.866 87 T HN 0.339 nan 8.240 nan 0.000 0.434 88 R N 0.929 121.447 120.500 0.030 0.000 2.081 88 R HA 0.005 4.344 4.340 -0.000 0.000 0.235 88 R C 2.752 179.068 176.300 0.026 0.000 1.131 88 R CA 1.308 57.422 56.100 0.024 0.000 0.960 88 R CB -0.425 29.881 30.300 0.010 0.000 0.856 88 R HN 0.344 nan 8.270 nan 0.000 0.436 89 A N 1.123 123.947 122.820 0.007 0.000 1.898 89 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 89 A C 2.355 180.034 177.584 0.159 0.000 1.181 89 A CA 1.542 53.569 52.037 -0.016 0.000 0.620 89 A CB -0.561 18.287 19.000 -0.253 0.000 0.819 89 A HN 0.389 nan 8.150 nan 0.000 0.442 90 A N -0.090 122.865 122.820 0.224 0.000 1.933 90 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 90 A C 1.909 179.571 177.584 0.131 0.000 1.175 90 A CA 1.617 53.802 52.037 0.247 0.000 0.628 90 A CB -0.492 18.602 19.000 0.157 0.000 0.814 90 A HN 0.649 nan 8.150 nan 0.000 0.444 91 E N -0.404 119.850 120.200 0.090 0.000 2.051 91 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 91 E C 2.312 178.946 176.600 0.058 0.000 0.991 91 E CA 1.113 57.549 56.400 0.060 0.000 0.799 91 E CB -0.223 29.504 29.700 0.045 0.000 0.748 91 E HN 0.522 nan 8.360 nan 0.000 0.449 92 R N 0.688 121.224 120.500 0.060 0.000 2.120 92 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 92 R C 0.998 177.338 176.300 0.066 0.000 1.123 92 R CA 1.215 57.346 56.100 0.051 0.000 0.975 92 R CB -0.069 30.252 30.300 0.035 0.000 0.866 92 R HN 0.102 nan 8.270 nan 0.000 0.446 93 D N -1.171 119.295 120.400 0.109 0.000 2.340 93 D HA 0.119 4.759 4.640 -0.000 0.000 0.217 93 D C 0.656 176.993 176.300 0.063 0.000 1.081 93 D CA 0.498 54.568 54.000 0.116 0.000 0.842 93 D CB 0.726 41.670 40.800 0.241 0.000 0.934 93 D HN 0.361 nan 8.370 nan 0.000 0.511 94 G N 1.142 109.971 108.800 0.048 0.000 2.179 94 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 94 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 94 G C 0.708 175.610 174.900 0.002 0.000 1.010 94 G CA -0.012 45.101 45.100 0.022 0.000 0.736 94 G HN 0.413 nan 8.290 nan 0.000 0.513 95 Q N -1.114 118.689 119.800 0.005 0.000 2.172 95 Q HA 0.357 4.697 4.340 -0.000 0.000 0.217 95 Q C 2.183 178.172 176.000 -0.019 0.000 0.832 95 Q CA -0.379 55.399 55.803 -0.042 0.000 1.010 95 Q CB 0.330 28.988 28.738 -0.134 0.000 1.133 95 Q HN 0.448 nan 8.270 nan 0.000 0.489 96 L N 0.971 122.201 121.223 0.013 0.000 2.046 96 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 96 L C 2.151 179.029 176.870 0.014 0.000 1.077 96 L CA 2.106 56.960 54.840 0.023 0.000 0.747 96 L CB -0.491 41.588 42.059 0.034 0.000 0.896 96 L HN 0.219 nan 8.230 nan 0.000 0.432 97 A N -1.247 121.577 122.820 0.007 0.000 1.908 97 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 97 A C 2.132 179.714 177.584 -0.002 0.000 1.181 97 A CA 1.827 53.869 52.037 0.008 0.000 0.627 97 A CB -0.545 18.457 19.000 0.003 0.000 0.818 97 A HN 0.550 nan 8.150 nan 0.000 0.445 98 Q N -0.764 119.019 119.800 -0.029 0.000 2.050 98 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 98 Q C 2.042 178.013 176.000 -0.049 0.000 0.980 98 Q CA 1.465 57.235 55.803 -0.055 0.000 0.840 98 Q CB -0.668 28.008 28.738 -0.104 0.000 0.898 98 Q HN 0.599 nan 8.270 nan 0.000 0.424 99 L N 0.585 121.782 121.223 -0.044 0.000 2.017 99 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 99 L C 1.922 178.790 176.870 -0.003 0.000 1.073 99 L CA 1.866 56.685 54.840 -0.035 0.000 0.745 99 L CB -0.578 41.472 42.059 -0.016 0.000 0.894 99 L HN 0.228 nan 8.230 nan 0.000 0.432 100 Q N -0.552 119.263 119.800 0.024 0.000 2.181 100 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 100 Q C 2.084 178.139 176.000 0.090 0.000 0.980 100 Q CA 1.337 57.179 55.803 0.065 0.000 0.862 100 Q CB -0.580 28.201 28.738 0.072 0.000 0.905 100 Q HN 0.730 nan 8.270 nan 0.000 0.429 101 G N 0.860 109.702 108.800 0.070 0.000 2.418 101 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 101 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 101 G C 1.385 176.379 174.900 0.156 0.000 1.158 101 G CA 0.431 45.588 45.100 0.094 0.000 0.771 101 G HN 0.176 nan 8.290 nan 0.000 0.545 102 L N -0.195 121.101 121.223 0.122 0.000 2.056 102 L HA -0.109 4.230 4.340 -0.000 0.000 0.207 102 L C 3.193 180.277 176.870 0.357 0.000 1.078 102 L CA 1.171 56.148 54.840 0.229 0.000 0.749 102 L CB -0.373 41.723 42.059 0.063 0.000 0.901 102 L HN 0.281 nan 8.230 nan 0.000 0.433 103 Q N -0.335 119.568 119.800 0.171 0.000 2.084 103 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 103 Q C 1.787 177.990 176.000 0.338 0.000 0.978 103 Q CA 1.569 57.452 55.803 0.132 0.000 0.844 103 Q CB -0.086 28.608 28.738 -0.074 0.000 0.898 103 Q HN 0.457 nan 8.270 nan 0.000 0.426 104 D N -0.206 120.362 120.400 0.280 0.000 2.117 104 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 104 D C 1.572 178.021 176.300 0.249 0.000 0.987 104 D CA 0.981 55.131 54.000 0.250 0.000 0.829 104 D CB -0.336 40.577 40.800 0.187 0.000 0.961 104 D HN 0.248 nan 8.370 nan 0.000 0.460 105 Y N -0.318 120.091 120.300 0.182 0.000 2.181 105 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 105 Y C 2.227 178.192 175.900 0.107 0.000 1.146 105 Y CA 1.568 59.757 58.100 0.148 0.000 1.164 105 Y CB -0.409 38.174 38.460 0.206 0.000 0.982 105 Y HN 0.057 nan 8.280 nan 0.000 0.515 106 W N 1.202 122.534 121.300 0.055 0.000 2.333 106 W HA -0.207 4.452 4.660 -0.000 0.000 0.316 106 W C 2.647 179.071 176.519 -0.158 0.000 1.215 106 W CA 2.596 59.827 57.345 -0.190 0.000 1.278 106 W CB -0.478 28.908 29.460 -0.124 0.000 1.154 106 W HN -0.096 nan 8.180 nan 0.000 0.486 107 R N -0.253 120.328 120.500 0.136 0.000 2.073 107 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 107 R C 1.636 177.833 176.300 -0.172 0.000 1.120 107 R CA 1.630 57.702 56.100 -0.046 0.000 0.967 107 R CB -0.371 30.091 30.300 0.271 0.000 0.862 107 R HN 0.191 nan 8.270 nan 0.000 0.436 108 N N -0.335 118.295 118.700 -0.117 0.000 2.373 108 N HA -0.021 4.719 4.740 -0.000 0.000 0.181 108 N C 0.555 175.925 175.510 -0.234 0.000 1.082 108 N CA 0.734 53.702 53.050 -0.138 0.000 0.885 108 N CB 0.646 39.104 38.487 -0.049 0.000 0.977 108 N HN 0.361 nan 8.380 nan 0.000 0.462 109 E N -0.688 119.269 120.200 -0.405 0.000 2.940 109 E HA 0.107 4.456 4.350 -0.000 0.000 0.203 109 E C 1.229 177.483 176.600 -0.575 0.000 0.995 109 E CA -0.218 55.873 56.400 -0.515 0.000 1.396 109 E CB 0.067 29.309 29.700 -0.763 0.000 1.310 109 E HN -0.063 nan 8.360 nan 0.000 0.613 110 L N 1.974 122.746 121.223 -0.752 0.000 2.005 110 L HA -0.072 4.267 4.340 -0.000 0.000 0.207 110 L C 2.044 178.607 176.870 -0.512 0.000 1.072 110 L CA 1.485 55.980 54.840 -0.574 0.000 0.744 110 L CB -0.257 41.453 42.059 -0.582 0.000 0.895 110 L HN 0.116 nan 8.230 nan 0.000 0.433 111 I N 0.073 120.228 120.570 -0.692 0.000 2.226 111 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 111 I C -0.083 175.803 176.117 -0.386 0.000 1.100 111 I CA 1.396 62.328 61.300 -0.613 0.000 1.374 111 I CB -2.589 34.874 38.000 -0.895 0.000 1.057 111 I HN 0.222 nan 8.210 nan 0.000 0.413 112 P HA -0.115 nan 4.420 nan 0.000 0.215 112 P C 1.729 178.914 177.300 -0.191 0.000 1.153 112 P CA 1.980 64.941 63.100 -0.232 0.000 0.853 112 P CB 0.046 31.621 31.700 -0.209 0.000 0.788 113 A N -0.775 121.920 122.820 -0.209 0.000 1.898 113 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 113 A C 2.179 179.682 177.584 -0.134 0.000 1.181 113 A CA 1.387 53.332 52.037 -0.154 0.000 0.620 113 A CB -1.659 17.250 19.000 -0.153 0.000 0.819 113 A HN 0.107 nan 8.150 nan 0.000 0.442 114 L N -0.857 120.266 121.223 -0.166 0.000 2.131 114 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 114 L C 2.652 179.458 176.870 -0.107 0.000 1.092 114 L CA 0.868 55.630 54.840 -0.129 0.000 0.759 114 L CB -0.407 41.560 42.059 -0.152 0.000 0.903 114 L HN 0.340 nan 8.230 nan 0.000 0.435 115 M N -0.795 118.729 119.600 -0.125 0.000 2.254 115 M HA -0.129 4.351 4.480 -0.000 0.000 0.265 115 M C 2.199 178.454 176.300 -0.075 0.000 1.066 115 M CA 1.604 56.845 55.300 -0.098 0.000 1.123 115 M CB -0.987 31.547 32.600 -0.111 0.000 1.388 115 M HN 0.172 nan 8.290 nan 0.000 0.425 116 R N -0.001 120.452 120.500 -0.079 0.000 2.240 116 R HA 0.265 4.604 4.340 -0.000 0.000 0.203 116 R C 0.622 176.894 176.300 -0.048 0.000 1.011 116 R CA 0.130 56.194 56.100 -0.060 0.000 1.007 116 R CB -0.022 30.240 30.300 -0.063 0.000 0.911 116 R HN 0.234 nan 8.270 nan 0.000 0.468 117 A N 1.283 124.073 122.820 -0.050 0.000 2.492 117 A HA 0.026 4.346 4.320 -0.000 0.000 0.254 117 A C 0.532 178.101 177.584 -0.025 0.000 1.091 117 A CA -0.099 51.917 52.037 -0.036 0.000 0.768 117 A CB 0.471 19.449 19.000 -0.036 0.000 1.028 117 A HN 0.114 nan 8.150 nan 0.000 0.498 118 Q N 1.045 120.834 119.800 -0.018 0.000 2.319 118 Q HA 0.102 4.441 4.340 -0.000 0.000 0.209 118 Q C -0.014 175.982 176.000 -0.006 0.000 0.884 118 Q CA 0.563 56.358 55.803 -0.012 0.000 0.938 118 Q CB 0.146 28.878 28.738 -0.011 0.000 1.098 118 Q HN 0.984 nan 8.270 nan 0.000 0.517 119 N N -1.530 117.166 118.700 -0.005 0.000 2.825 119 N HA 0.291 5.031 4.740 -0.000 0.000 0.253 119 N C -0.198 175.314 175.510 0.003 0.000 1.426 119 N CA -0.652 52.399 53.050 0.001 0.000 0.851 119 N CB 1.007 39.495 38.487 0.003 0.000 1.470 119 N HN -0.224 nan 8.380 nan 0.000 0.517 120 R N 0.191 120.698 120.500 0.012 0.000 2.310 120 R HA 0.057 4.397 4.340 -0.000 0.000 0.202 120 R C 1.006 177.318 176.300 0.020 0.000 0.933 120 R CA 0.400 56.511 56.100 0.018 0.000 1.054 120 R CB 0.047 30.365 30.300 0.031 0.000 0.985 120 R HN 0.650 nan 8.270 nan 0.000 0.489 121 E N 0.268 120.477 120.200 0.015 0.000 2.065 121 E HA -0.238 4.112 4.350 -0.000 0.000 0.201 121 E C 1.730 178.340 176.600 0.016 0.000 1.016 121 E CA 2.255 58.665 56.400 0.015 0.000 0.818 121 E CB -0.084 29.622 29.700 0.010 0.000 0.749 121 E HN 0.401 nan 8.360 nan 0.000 0.453 122 T N -1.904 112.656 114.554 0.010 0.000 3.023 122 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 122 T C 1.888 176.595 174.700 0.012 0.000 1.050 122 T CA 0.174 62.281 62.100 0.011 0.000 1.088 122 T CB 0.126 68.997 68.868 0.005 0.000 0.946 122 T HN 0.044 nan 8.240 nan 0.000 0.480 123 V N 3.074 122.990 119.914 0.003 0.000 2.913 123 V HA -0.109 4.010 4.120 -0.000 0.000 0.260 123 V C 2.742 178.844 176.094 0.013 0.000 1.098 123 V CA 1.982 64.279 62.300 -0.005 0.000 1.121 123 V CB -0.778 31.029 31.823 -0.027 0.000 0.714 123 V HN 0.790 nan 8.190 nan 0.000 0.487 124 S N 0.859 116.576 115.700 0.027 0.000 2.383 124 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 124 S C 2.120 176.753 174.600 0.055 0.000 1.030 124 S CA 1.438 59.666 58.200 0.047 0.000 1.002 124 S CB -0.740 62.497 63.200 0.061 0.000 0.829 124 S HN 0.776 nan 8.310 nan 0.000 0.467 125 A N 2.275 125.127 122.820 0.053 0.000 1.969 125 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 125 A C 1.939 179.574 177.584 0.086 0.000 1.169 125 A CA 1.505 53.579 52.037 0.062 0.000 0.635 125 A CB -0.680 18.351 19.000 0.052 0.000 0.810 125 A HN 0.532 nan 8.150 nan 0.000 0.445 126 D N -0.211 120.244 120.400 0.092 0.000 2.144 126 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 126 D C 2.041 178.458 176.300 0.194 0.000 0.978 126 D CA 1.262 55.365 54.000 0.171 0.000 0.833 126 D CB -0.356 40.498 40.800 0.089 0.000 0.961 126 D HN 0.232 nan 8.370 nan 0.000 0.470 127 V N 0.874 120.839 119.914 0.085 0.000 2.358 127 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 127 V C 2.562 178.690 176.094 0.057 0.000 1.047 127 V CA 1.462 63.784 62.300 0.036 0.000 1.035 127 V CB -0.419 31.333 31.823 -0.118 0.000 0.658 127 V HN 0.131 nan 8.190 nan 0.000 0.452 128 S N -0.818 114.919 115.700 0.062 0.000 2.368 128 S HA -0.299 4.170 4.470 -0.000 0.000 0.225 128 S C 2.010 176.642 174.600 0.053 0.000 1.030 128 S CA 1.990 60.235 58.200 0.074 0.000 0.999 128 S CB -0.286 62.962 63.200 0.079 0.000 0.844 128 S HN 0.722 nan 8.310 nan 0.000 0.459 129 Q N -0.435 119.398 119.800 0.054 0.000 2.119 129 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 129 Q C 1.901 177.843 176.000 -0.097 0.000 0.972 129 Q CA 1.266 57.042 55.803 -0.044 0.000 0.847 129 Q CB -0.239 28.450 28.738 -0.082 0.000 0.903 129 Q HN 0.545 nan 8.270 nan 0.000 0.433 130 F N 0.222 120.100 119.950 -0.120 0.000 2.146 130 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 130 F C 1.854 177.624 175.800 -0.051 0.000 1.096 130 F CA 1.190 59.147 58.000 -0.072 0.000 1.275 130 F CB -0.340 38.761 39.000 0.169 0.000 1.008 130 F HN -0.085 nan 8.300 nan 0.000 0.480 131 V N 0.455 120.352 119.914 -0.028 0.000 2.407 131 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 131 V C 2.727 178.752 176.094 -0.115 0.000 1.055 131 V CA 1.633 63.878 62.300 -0.091 0.000 1.049 131 V CB -1.530 30.325 31.823 0.054 0.000 0.662 131 V HN 0.470 nan 8.190 nan 0.000 0.455 132 A N 0.539 123.306 122.820 -0.087 0.000 1.933 132 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 132 A C 2.410 179.904 177.584 -0.150 0.000 1.175 132 A CA 1.921 53.903 52.037 -0.091 0.000 0.628 132 A CB -1.111 17.847 19.000 -0.071 0.000 0.814 132 A HN 0.522 nan 8.150 nan 0.000 0.444 133 G N -0.164 108.506 108.800 -0.218 0.000 2.402 133 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 133 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 133 G C 1.548 176.278 174.900 -0.285 0.000 1.162 133 G CA 0.984 45.932 45.100 -0.253 0.000 0.777 133 G HN 0.434 nan 8.290 nan 0.000 0.539 134 L N 0.482 121.481 121.223 -0.372 0.000 2.046 134 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 134 L C 2.496 179.255 176.870 -0.185 0.000 1.077 134 L CA 1.208 55.862 54.840 -0.311 0.000 0.747 134 L CB -0.437 41.422 42.059 -0.333 0.000 0.896 134 L HN 0.073 nan 8.230 nan 0.000 0.432 135 D N -0.420 119.892 120.400 -0.145 0.000 2.144 135 D HA -0.226 4.414 4.640 -0.000 0.000 0.199 135 D C 2.155 178.388 176.300 -0.111 0.000 0.984 135 D CA 1.104 55.049 54.000 -0.093 0.000 0.834 135 D CB -0.072 40.693 40.800 -0.059 0.000 0.955 135 D HN 0.273 nan 8.370 nan 0.000 0.465 136 Q N 0.308 120.025 119.800 -0.138 0.000 2.079 136 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 136 Q C 2.006 177.879 176.000 -0.212 0.000 0.974 136 Q CA 0.907 56.620 55.803 -0.148 0.000 0.840 136 Q CB -0.499 28.154 28.738 -0.142 0.000 0.898 136 Q HN 0.254 nan 8.270 nan 0.000 0.430 137 L N -0.461 120.605 121.223 -0.261 0.000 2.046 137 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 137 L C 2.120 178.665 176.870 -0.542 0.000 1.077 137 L CA 1.510 56.097 54.840 -0.423 0.000 0.747 137 L CB -0.580 41.268 42.059 -0.351 0.000 0.896 137 L HN 0.195 nan 8.230 nan 0.000 0.432 138 V N -1.255 118.521 119.914 -0.231 0.000 2.427 138 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 138 V C 2.533 178.598 176.094 -0.048 0.000 1.051 138 V CA 1.803 64.088 62.300 -0.026 0.000 1.048 138 V CB -0.542 31.306 31.823 0.042 0.000 0.666 138 V HN 0.473 nan 8.190 nan 0.000 0.456 139 S N 0.532 116.173 115.700 -0.098 0.000 2.419 139 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 139 S C 1.970 176.514 174.600 -0.093 0.000 1.016 139 S CA 1.167 59.326 58.200 -0.069 0.000 0.974 139 S CB -0.382 62.775 63.200 -0.071 0.000 0.786 139 S HN 0.710 nan 8.310 nan 0.000 0.492 140 G N 0.158 108.835 108.800 -0.205 0.000 2.572 140 G HA2 0.083 4.043 3.960 -0.000 0.000 0.216 140 G HA3 0.083 4.043 3.960 -0.000 0.000 0.216 140 G C 0.338 175.150 174.900 -0.147 0.000 1.133 140 G CA 0.114 45.081 45.100 -0.222 0.000 0.791 140 G HN 0.276 nan 8.290 nan 0.000 0.538 141 F N 0.000 119.927 119.950 -0.039 0.000 2.286 141 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 141 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 141 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 141 F HN 0.000 nan 8.300 nan 0.000 0.574