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 2q97_1_T DATA FIRST_RESID 68 DATA SEQUENCE MQQELGLLRP EERLIAGQAK AAALQTVHQL GAVALTPEQA KAALLDEILR DATA SEQUENCE ATQNLDLRKY ENLNTEQQKA YEQVQRDLSQ LSPETKALLI ENQRKEKTLL DATA SEQUENCE EKARKLFQR 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 68 M HA 0.000 nan 4.480 nan 0.000 0.227 68 M C 0.000 176.300 176.300 -0.000 0.000 1.140 68 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 68 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 69 Q N 0.714 120.513 119.800 -0.000 0.000 2.211 69 Q HA 0.142 4.482 4.340 -0.000 0.000 0.242 69 Q C 1.119 177.119 176.000 -0.000 0.000 0.825 69 Q CA 0.280 56.082 55.803 -0.000 0.000 0.951 69 Q CB 0.194 28.931 28.738 -0.000 0.000 1.130 69 Q HN 0.632 nan 8.270 nan 0.000 0.496 70 Q N 1.757 121.557 119.800 -0.000 0.000 2.364 70 Q HA -0.197 4.143 4.340 -0.000 0.000 0.207 70 Q C 1.329 177.329 176.000 -0.001 0.000 0.970 70 Q CA 1.691 57.494 55.803 -0.001 0.000 0.888 70 Q CB -0.244 28.494 28.738 -0.001 0.000 0.951 70 Q HN 0.723 nan 8.270 nan 0.000 0.469 71 E N 1.756 121.955 120.200 -0.001 0.000 2.219 71 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 71 E C 2.006 178.606 176.600 -0.001 0.000 0.998 71 E CA 1.034 57.433 56.400 -0.001 0.000 0.818 71 E CB -0.689 29.010 29.700 -0.001 0.000 0.741 71 E HN 0.468 nan 8.360 nan 0.000 0.477 72 L N 0.809 122.032 121.223 -0.001 0.000 2.056 72 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 72 L C 2.806 179.675 176.870 -0.001 0.000 1.078 72 L CA 1.333 56.172 54.840 -0.001 0.000 0.749 72 L CB -0.707 41.352 42.059 -0.001 0.000 0.901 72 L HN 0.268 nan 8.230 nan 0.000 0.433 73 G N 0.300 109.099 108.800 -0.001 0.000 2.442 73 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 73 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 73 G C 1.508 176.408 174.900 -0.001 0.000 1.141 73 G CA 0.495 45.594 45.100 -0.001 0.000 0.763 73 G HN 0.310 nan 8.290 nan 0.000 0.554 74 L N -0.102 121.121 121.223 -0.001 0.000 2.642 74 L HA 0.114 4.454 4.340 -0.000 0.000 0.236 74 L C 2.057 178.927 176.870 -0.001 0.000 1.169 74 L CA 0.199 55.038 54.840 -0.001 0.000 0.851 74 L CB -0.231 41.827 42.059 -0.001 0.000 0.968 74 L HN 0.210 nan 8.230 nan 0.000 0.453 75 L N -1.144 120.078 121.223 -0.001 0.000 2.664 75 L HA 0.183 4.523 4.340 -0.000 0.000 0.233 75 L C 0.485 177.354 176.870 -0.001 0.000 1.113 75 L CA -0.331 54.508 54.840 -0.001 0.000 0.896 75 L CB 0.112 42.170 42.059 -0.001 0.000 1.163 75 L HN 0.108 nan 8.230 nan 0.000 0.497 76 R N 0.577 121.076 120.500 -0.001 0.000 2.607 76 R HA -0.193 4.147 4.340 -0.000 0.000 0.261 76 R C -1.852 174.448 176.300 -0.001 0.000 0.918 76 R CA -0.353 55.746 56.100 -0.001 0.000 0.760 76 R CB -0.822 29.478 30.300 -0.001 0.000 1.899 76 R HN 0.163 nan 8.270 nan 0.000 0.528 77 P HA -0.140 nan 4.420 nan 0.000 0.222 77 P C 0.413 177.712 177.300 -0.001 0.000 1.147 77 P CA 1.063 64.163 63.100 -0.001 0.000 0.790 77 P CB 0.281 31.981 31.700 -0.001 0.000 0.780 78 E N -0.107 120.093 120.200 -0.001 0.000 2.268 78 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 78 E C 1.809 178.409 176.600 -0.001 0.000 0.995 78 E CA 0.623 57.022 56.400 -0.001 0.000 0.836 78 E CB -0.722 28.977 29.700 -0.001 0.000 0.763 78 E HN 0.385 nan 8.360 nan 0.000 0.491 79 E N 0.994 121.193 120.200 -0.001 0.000 2.086 79 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 79 E C 0.139 176.738 176.600 -0.002 0.000 1.012 79 E CA 0.924 57.323 56.400 -0.001 0.000 0.812 79 E CB -0.036 29.664 29.700 -0.002 0.000 0.743 79 E HN 0.121 nan 8.360 nan 0.000 0.453 80 R N -0.936 119.563 120.500 -0.002 0.000 3.418 80 R HA -0.195 4.145 4.340 -0.000 0.000 0.274 80 R C 0.705 177.003 176.300 -0.002 0.000 1.108 80 R CA 0.207 56.306 56.100 -0.002 0.000 0.741 80 R CB -2.025 28.274 30.300 -0.002 0.000 1.223 80 R HN 0.155 nan 8.270 nan 0.000 0.434 81 L N 0.178 121.400 121.223 -0.002 0.000 2.201 81 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 81 L C 2.477 179.345 176.870 -0.003 0.000 1.105 81 L CA 1.580 56.419 54.840 -0.002 0.000 0.775 81 L CB -0.256 41.801 42.059 -0.002 0.000 0.913 81 L HN 0.351 nan 8.230 nan 0.000 0.440 82 I N -1.074 119.495 120.570 -0.002 0.000 2.286 82 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 82 I C 2.595 178.711 176.117 -0.002 0.000 1.104 82 I CA 0.966 62.265 61.300 -0.002 0.000 1.397 82 I CB -0.564 37.435 38.000 -0.002 0.000 1.072 82 I HN 0.187 nan 8.210 nan 0.000 0.417 83 A N 1.313 124.132 122.820 -0.002 0.000 1.873 83 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 83 A C 2.455 180.038 177.584 -0.002 0.000 1.193 83 A CA 2.268 54.304 52.037 -0.002 0.000 0.629 83 A CB -1.600 17.399 19.000 -0.002 0.000 0.826 83 A HN 0.463 nan 8.150 nan 0.000 0.447 84 G N -1.519 107.280 108.800 -0.003 0.000 2.446 84 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 84 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 84 G C 1.583 176.481 174.900 -0.004 0.000 1.168 84 G CA 1.033 46.131 45.100 -0.003 0.000 0.771 84 G HN 0.483 nan 8.290 nan 0.000 0.551 85 Q N 0.271 120.068 119.800 -0.004 0.000 2.172 85 Q HA 0.083 4.423 4.340 -0.000 0.000 0.200 85 Q C 2.960 178.957 176.000 -0.005 0.000 0.964 85 Q CA 1.125 56.925 55.803 -0.005 0.000 0.855 85 Q CB -0.408 28.328 28.738 -0.005 0.000 0.918 85 Q HN 0.460 nan 8.270 nan 0.000 0.444 86 A N 1.505 124.323 122.820 -0.004 0.000 1.902 86 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 86 A C 2.066 179.648 177.584 -0.003 0.000 1.181 86 A CA 1.510 53.545 52.037 -0.003 0.000 0.623 86 A CB -0.271 18.728 19.000 -0.002 0.000 0.818 86 A HN 0.246 nan 8.150 nan 0.000 0.443 87 K N -0.340 120.058 120.400 -0.003 0.000 2.097 87 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 87 K C 2.185 178.783 176.600 -0.004 0.000 1.050 87 K CA 0.992 57.278 56.287 -0.003 0.000 0.938 87 K CB -0.263 32.236 32.500 -0.003 0.000 0.718 87 K HN 0.426 nan 8.250 nan 0.000 0.442 88 A N 1.318 124.135 122.820 -0.005 0.000 2.014 88 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 88 A C 2.264 179.843 177.584 -0.008 0.000 1.163 88 A CA 1.520 53.553 52.037 -0.007 0.000 0.652 88 A CB -0.374 18.622 19.000 -0.008 0.000 0.808 88 A HN 0.306 nan 8.150 nan 0.000 0.449 89 A N -0.270 122.546 122.820 -0.007 0.000 1.935 89 A HA 0.354 4.674 4.320 -0.000 0.000 0.214 89 A C 2.426 180.007 177.584 -0.006 0.000 1.178 89 A CA 1.425 53.457 52.037 -0.008 0.000 0.640 89 A CB -0.828 18.168 19.000 -0.007 0.000 0.825 89 A HN 0.907 nan 8.150 nan 0.000 0.447 90 A N -0.447 122.370 122.820 -0.004 0.000 1.933 90 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 90 A C 1.777 179.360 177.584 -0.002 0.000 1.175 90 A CA 1.571 53.606 52.037 -0.003 0.000 0.628 90 A CB -0.425 18.574 19.000 -0.002 0.000 0.814 90 A HN 0.367 nan 8.150 nan 0.000 0.444 91 L N 0.069 121.290 121.223 -0.004 0.000 2.552 91 L HA 0.048 4.388 4.340 -0.000 0.000 0.227 91 L C 1.079 177.946 176.870 -0.005 0.000 1.146 91 L CA 0.726 55.564 54.840 -0.003 0.000 0.858 91 L CB -1.167 40.890 42.059 -0.004 0.000 0.969 91 L HN 0.493 nan 8.230 nan 0.000 0.451 92 Q N -0.349 119.447 119.800 -0.007 0.000 2.354 92 Q HA 0.267 4.607 4.340 -0.000 0.000 0.244 92 Q C 0.616 176.613 176.000 -0.005 0.000 0.969 92 Q CA -0.055 55.741 55.803 -0.011 0.000 0.885 92 Q CB 0.668 29.395 28.738 -0.018 0.000 1.241 92 Q HN 0.297 nan 8.270 nan 0.000 0.461 93 T N -2.864 111.688 114.554 -0.004 0.000 2.918 93 T HA 0.228 4.578 4.350 -0.000 0.000 0.283 93 T C 1.384 176.095 174.700 0.019 0.000 1.001 93 T CA -0.667 61.440 62.100 0.012 0.000 1.041 93 T CB 0.913 69.795 68.868 0.023 0.000 1.028 93 T HN 0.401 nan 8.240 nan 0.000 0.511 94 V N -0.721 119.216 119.914 0.037 0.000 2.317 94 V HA -0.128 3.992 4.120 -0.000 0.000 0.251 94 V C 1.435 177.582 176.094 0.088 0.000 1.065 94 V CA 1.590 63.921 62.300 0.051 0.000 1.049 94 V CB -1.485 30.369 31.823 0.051 0.000 0.651 94 V HN 1.028 nan 8.190 nan 0.000 0.450 95 H N 0.174 119.244 119.070 0.000 0.000 2.505 95 H HA 0.583 5.139 4.556 -0.000 0.000 0.338 95 H C -0.712 174.616 175.328 0.000 0.000 1.057 95 H CA -0.709 55.339 56.048 0.000 0.000 1.202 95 H CB 1.818 31.580 29.762 0.001 0.000 1.466 95 H HN 0.389 nan 8.280 nan 0.000 0.499 96 Q N 3.647 123.155 119.800 -0.485 0.000 2.235 96 Q HA 0.404 4.744 4.340 -0.000 0.000 0.256 96 Q C -0.368 175.392 176.000 -0.401 0.000 0.951 96 Q CA -0.609 55.006 55.803 -0.313 0.000 0.890 96 Q CB 1.571 30.193 28.738 -0.194 0.000 1.279 96 Q HN 0.607 nan 8.270 nan 0.000 0.444 97 L N 0.515 121.649 121.223 -0.148 0.000 2.657 97 L HA 0.541 4.881 4.340 -0.000 0.000 0.240 97 L C 1.201 178.038 176.870 -0.056 0.000 1.151 97 L CA 0.067 54.870 54.840 -0.061 0.000 0.831 97 L CB 0.205 42.273 42.059 0.015 0.000 1.539 97 L HN 0.988 nan 8.230 nan 0.000 0.511 98 G N -0.379 108.411 108.800 -0.017 0.000 2.304 98 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 98 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 98 G C 0.681 175.573 174.900 -0.014 0.000 1.014 98 G CA 0.161 45.252 45.100 -0.015 0.000 0.619 98 G HN 1.561 nan 8.290 nan 0.000 0.525 99 A N -1.957 120.848 122.820 -0.024 0.000 2.578 99 A HA 0.048 4.368 4.320 -0.000 0.000 0.298 99 A C 0.716 178.292 177.584 -0.013 0.000 1.472 99 A CA 1.241 53.271 52.037 -0.012 0.000 0.734 99 A CB -1.784 17.226 19.000 0.016 0.000 1.091 99 A HN 1.783 nan 8.150 nan 0.000 0.426 100 V N 0.987 120.886 119.914 -0.025 0.000 2.096 100 V HA 0.453 4.573 4.120 -0.000 0.000 0.259 100 V C 1.377 177.462 176.094 -0.016 0.000 1.420 100 V CA -0.006 62.282 62.300 -0.019 0.000 1.336 100 V CB -0.610 31.201 31.823 -0.021 0.000 1.394 100 V HN 2.109 nan 8.190 nan 0.000 0.494 101 A N 4.786 127.602 122.820 -0.007 0.000 2.062 101 A HA -0.144 4.176 4.320 -0.000 0.000 0.330 101 A C 0.292 177.873 177.584 -0.004 0.000 0.781 101 A CA 0.672 52.709 52.037 -0.001 0.000 1.457 101 A CB -0.455 18.547 19.000 0.003 0.000 0.630 101 A HN 0.725 nan 8.150 nan 0.000 0.241 102 L N 3.332 124.554 121.223 -0.002 0.000 2.397 102 L HA 0.291 4.631 4.340 -0.000 0.000 0.271 102 L C 1.462 178.333 176.870 0.002 0.000 1.148 102 L CA -0.086 54.752 54.840 -0.002 0.000 0.825 102 L CB 0.724 42.783 42.059 0.000 0.000 1.117 102 L HN 0.913 nan 8.230 nan 0.000 0.456 103 T N -0.397 114.157 114.554 0.000 0.000 2.900 103 T HA 0.110 4.460 4.350 -0.000 0.000 0.307 103 T C -1.778 172.925 174.700 0.004 0.000 1.065 103 T CA -1.423 60.678 62.100 0.002 0.000 1.105 103 T CB 0.887 69.755 68.868 0.000 0.000 0.979 103 T HN 0.384 nan 8.240 nan 0.000 0.544 104 P HA -0.149 nan 4.420 nan 0.000 0.217 104 P C 1.169 178.472 177.300 0.006 0.000 1.151 104 P CA 1.271 64.374 63.100 0.006 0.000 0.849 104 P CB 0.020 31.722 31.700 0.005 0.000 0.787 105 E N -0.554 119.648 120.200 0.004 0.000 2.106 105 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 105 E C 2.117 178.719 176.600 0.004 0.000 0.984 105 E CA 1.051 57.453 56.400 0.003 0.000 0.806 105 E CB -0.900 28.801 29.700 0.002 0.000 0.750 105 E HN 0.415 nan 8.360 nan 0.000 0.458 106 Q N 0.388 120.190 119.800 0.004 0.000 2.079 106 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 106 Q C 2.310 178.315 176.000 0.009 0.000 0.974 106 Q CA 1.339 57.144 55.803 0.003 0.000 0.840 106 Q CB -0.266 28.471 28.738 -0.001 0.000 0.898 106 Q HN 0.338 nan 8.270 nan 0.000 0.430 107 A N 1.580 124.407 122.820 0.012 0.000 1.883 107 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 107 A C 2.052 179.647 177.584 0.019 0.000 1.186 107 A CA 1.337 53.387 52.037 0.021 0.000 0.624 107 A CB -0.334 18.679 19.000 0.021 0.000 0.822 107 A HN 0.075 nan 8.150 nan 0.000 0.444 108 K N -0.426 119.981 120.400 0.013 0.000 2.032 108 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 108 K C 2.320 178.926 176.600 0.010 0.000 1.048 108 K CA 1.409 57.702 56.287 0.010 0.000 0.927 108 K CB -0.570 31.933 32.500 0.006 0.000 0.712 108 K HN 0.448 nan 8.250 nan 0.000 0.441 109 A N 1.122 123.948 122.820 0.009 0.000 1.933 109 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 109 A C 2.349 179.940 177.584 0.011 0.000 1.175 109 A CA 1.926 53.968 52.037 0.008 0.000 0.628 109 A CB -0.479 18.524 19.000 0.005 0.000 0.814 109 A HN 0.346 nan 8.150 nan 0.000 0.444 110 A N -0.342 122.487 122.820 0.016 0.000 1.877 110 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 110 A C 2.097 179.696 177.584 0.026 0.000 1.186 110 A CA 1.701 53.752 52.037 0.024 0.000 0.620 110 A CB -0.701 18.320 19.000 0.036 0.000 0.822 110 A HN 0.664 nan 8.150 nan 0.000 0.443 111 L N -0.030 121.207 121.223 0.024 0.000 2.013 111 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 111 L C 2.253 179.130 176.870 0.011 0.000 1.073 111 L CA 1.856 56.707 54.840 0.018 0.000 0.753 111 L CB -0.533 41.534 42.059 0.014 0.000 0.890 111 L HN 0.429 nan 8.230 nan 0.000 0.432 112 L N -1.114 120.114 121.223 0.009 0.000 2.217 112 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 112 L C 2.211 179.085 176.870 0.006 0.000 1.107 112 L CA 1.055 55.899 54.840 0.005 0.000 0.783 112 L CB -0.676 41.385 42.059 0.004 0.000 0.919 112 L HN 0.322 nan 8.230 nan 0.000 0.442 113 D N 0.409 120.815 120.400 0.009 0.000 2.103 113 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 113 D C 2.069 178.375 176.300 0.011 0.000 0.978 113 D CA 1.191 55.197 54.000 0.010 0.000 0.829 113 D CB 0.235 41.042 40.800 0.012 0.000 0.981 113 D HN 0.238 nan 8.370 nan 0.000 0.464 114 E N -0.336 119.872 120.200 0.014 0.000 2.106 114 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 114 E C 2.419 179.023 176.600 0.007 0.000 0.984 114 E CA 0.458 56.866 56.400 0.014 0.000 0.806 114 E CB -0.034 29.678 29.700 0.019 0.000 0.750 114 E HN 0.318 nan 8.360 nan 0.000 0.458 115 I N 0.618 121.190 120.570 0.004 0.000 2.118 115 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 115 I C 2.235 178.352 176.117 -0.001 0.000 1.070 115 I CA 0.787 62.087 61.300 -0.000 0.000 1.327 115 I CB -0.207 37.792 38.000 -0.002 0.000 1.034 115 I HN 0.205 nan 8.210 nan 0.000 0.405 116 L N 0.319 121.542 121.223 0.001 0.000 2.191 116 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 116 L C 2.505 179.375 176.870 0.001 0.000 1.103 116 L CA 1.700 56.541 54.840 0.000 0.000 0.769 116 L CB -0.863 41.197 42.059 0.001 0.000 0.908 116 L HN 0.142 nan 8.230 nan 0.000 0.438 117 R N -1.318 119.185 120.500 0.003 0.000 2.062 117 R HA 0.080 4.420 4.340 -0.000 0.000 0.226 117 R C 1.871 178.173 176.300 0.004 0.000 1.125 117 R CA 0.985 57.087 56.100 0.005 0.000 0.966 117 R CB -0.366 29.939 30.300 0.008 0.000 0.861 117 R HN 0.286 nan 8.270 nan 0.000 0.433 118 A N -0.187 122.635 122.820 0.003 0.000 2.258 118 A HA -0.009 4.311 4.320 -0.000 0.000 0.206 118 A C 1.323 178.907 177.584 0.001 0.000 1.222 118 A CA 1.021 53.059 52.037 0.002 0.000 0.822 118 A CB -0.076 18.923 19.000 -0.001 0.000 0.804 118 A HN 0.209 nan 8.150 nan 0.000 0.483 119 T N -1.180 113.374 114.554 0.000 0.000 3.010 119 T HA -0.009 4.341 4.350 -0.000 0.000 0.252 119 T C 1.993 176.692 174.700 -0.000 0.000 0.963 119 T CA 0.543 62.641 62.100 -0.002 0.000 0.952 119 T CB -0.048 68.817 68.868 -0.005 0.000 1.182 119 T HN 0.747 nan 8.240 nan 0.000 0.495 120 Q N 1.381 121.181 119.800 0.001 0.000 2.133 120 Q HA -0.142 4.198 4.340 -0.000 0.000 0.208 120 Q C 1.194 177.196 176.000 0.003 0.000 0.991 120 Q CA 1.687 57.491 55.803 0.002 0.000 0.867 120 Q CB -0.300 28.440 28.738 0.003 0.000 0.911 120 Q HN 0.344 nan 8.270 nan 0.000 0.417 121 N N -0.109 118.594 118.700 0.005 0.000 2.184 121 N HA 0.138 4.878 4.740 -0.000 0.000 0.206 121 N C -0.402 175.113 175.510 0.009 0.000 1.151 121 N CA -0.213 52.841 53.050 0.007 0.000 0.878 121 N CB 0.613 39.104 38.487 0.007 0.000 1.014 121 N HN 0.142 nan 8.380 nan 0.000 0.512 122 L N 3.209 124.438 121.223 0.009 0.000 2.584 122 L HA -0.033 4.307 4.340 -0.000 0.000 0.272 122 L C 1.297 178.177 176.870 0.017 0.000 1.195 122 L CA 0.368 55.217 54.840 0.014 0.000 0.920 122 L CB 0.509 42.574 42.059 0.010 0.000 1.173 122 L HN 0.131 nan 8.230 nan 0.000 0.489 123 D N 4.219 124.636 120.400 0.027 0.000 2.232 123 D HA -0.110 4.530 4.640 -0.000 0.000 0.220 123 D C 1.130 177.461 176.300 0.053 0.000 0.982 123 D CA 0.759 54.779 54.000 0.033 0.000 0.892 123 D CB -0.322 40.497 40.800 0.032 0.000 1.040 123 D HN 0.543 nan 8.370 nan 0.000 0.463 124 L N -0.444 120.829 121.223 0.084 0.000 3.839 124 L HA -0.259 4.081 4.340 -0.000 0.000 0.416 124 L C 1.005 177.995 176.870 0.200 0.000 1.195 124 L CA 0.180 55.124 54.840 0.173 0.000 0.946 124 L CB -1.171 40.990 42.059 0.170 0.000 1.891 124 L HN 0.109 nan 8.230 nan 0.000 0.963 125 R N 0.870 121.437 120.500 0.112 0.000 2.328 125 R HA -0.101 4.239 4.340 -0.000 0.000 0.207 125 R C 1.853 178.199 176.300 0.076 0.000 1.056 125 R CA 1.153 57.307 56.100 0.090 0.000 1.016 125 R CB -0.072 30.258 30.300 0.051 0.000 0.872 125 R HN 0.553 nan 8.270 nan 0.000 0.471 126 K N -0.863 119.572 120.400 0.058 0.000 2.589 126 K HA -0.107 4.213 4.320 -0.000 0.000 0.192 126 K C 0.262 176.790 176.600 -0.120 0.000 1.029 126 K CA 1.032 57.296 56.287 -0.039 0.000 1.031 126 K CB 0.162 32.608 32.500 -0.091 0.000 0.821 126 K HN 0.245 nan 8.250 nan 0.000 0.502 127 Y N 1.473 121.773 120.300 -0.000 0.000 2.442 127 Y HA 0.219 4.769 4.550 -0.000 0.000 0.250 127 Y C 0.491 176.391 175.900 -0.000 0.000 1.113 127 Y CA -0.512 57.587 58.100 -0.001 0.000 1.273 127 Y CB 0.633 39.092 38.460 -0.002 0.000 1.138 127 Y HN 0.128 nan 8.280 nan 0.000 0.522 128 E N 0.772 121.049 120.200 0.129 0.000 2.416 128 E HA -0.038 4.312 4.350 -0.000 0.000 0.254 128 E C 0.364 176.995 176.600 0.051 0.000 1.241 128 E CA 0.369 56.817 56.400 0.079 0.000 0.969 128 E CB 0.103 29.837 29.700 0.057 0.000 0.999 128 E HN 0.432 nan 8.360 nan 0.000 0.481 129 N N 0.241 118.966 118.700 0.041 0.000 2.712 129 N HA -0.263 4.477 4.740 -0.000 0.000 0.263 129 N C -0.406 175.118 175.510 0.023 0.000 0.954 129 N CA 0.210 53.278 53.050 0.029 0.000 0.812 129 N CB -0.907 37.593 38.487 0.022 0.000 0.912 129 N HN 0.298 nan 8.380 nan 0.000 0.551 130 L N -0.624 120.618 121.223 0.032 0.000 3.154 130 L HA 0.430 4.770 4.340 -0.000 0.000 0.266 130 L C 0.281 177.167 176.870 0.027 0.000 1.300 130 L CA -0.189 54.666 54.840 0.025 0.000 1.028 130 L CB 0.084 42.165 42.059 0.038 0.000 1.412 130 L HN 0.538 nan 8.230 nan 0.000 0.564 131 N N -2.285 116.429 118.700 0.024 0.000 2.939 131 N HA -0.060 4.680 4.740 -0.000 0.000 0.185 131 N C 0.803 176.328 175.510 0.024 0.000 1.249 131 N CA 0.918 53.981 53.050 0.022 0.000 2.154 131 N CB 0.025 38.525 38.487 0.022 0.000 1.223 131 N HN 0.220 nan 8.380 nan 0.000 0.707 132 T N -2.025 112.545 114.554 0.025 0.000 3.014 132 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 132 T C 1.455 176.176 174.700 0.035 0.000 1.078 132 T CA 1.080 63.199 62.100 0.032 0.000 1.135 132 T CB -0.096 68.789 68.868 0.028 0.000 0.895 132 T HN 0.116 nan 8.240 nan 0.000 0.480 133 E N 2.519 122.736 120.200 0.027 0.000 2.065 133 E HA -0.246 4.104 4.350 -0.000 0.000 0.201 133 E C 2.190 178.813 176.600 0.038 0.000 1.016 133 E CA 1.577 57.993 56.400 0.028 0.000 0.818 133 E CB -0.719 28.994 29.700 0.021 0.000 0.749 133 E HN 0.660 nan 8.360 nan 0.000 0.453 134 Q N -0.126 119.695 119.800 0.034 0.000 2.084 134 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 134 Q C 2.297 178.337 176.000 0.068 0.000 0.978 134 Q CA 1.811 57.638 55.803 0.039 0.000 0.844 134 Q CB -0.031 28.717 28.738 0.017 0.000 0.898 134 Q HN 0.250 nan 8.270 nan 0.000 0.426 135 Q N 0.071 119.910 119.800 0.065 0.000 2.049 135 Q HA -0.133 4.207 4.340 -0.000 0.000 0.198 135 Q C 1.816 177.901 176.000 0.141 0.000 0.971 135 Q CA 1.461 57.328 55.803 0.106 0.000 0.833 135 Q CB 0.130 28.911 28.738 0.073 0.000 0.896 135 Q HN 0.137 nan 8.270 nan 0.000 0.434 136 K N 0.202 120.653 120.400 0.085 0.000 2.009 136 K HA -0.084 4.236 4.320 -0.000 0.000 0.210 136 K C 2.019 178.655 176.600 0.060 0.000 1.049 136 K CA 1.414 57.737 56.287 0.061 0.000 0.929 136 K CB -0.994 31.528 32.500 0.037 0.000 0.714 136 K HN 0.297 nan 8.250 nan 0.000 0.440 137 A N 0.824 123.686 122.820 0.069 0.000 1.940 137 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 137 A C 2.232 179.866 177.584 0.084 0.000 1.176 137 A CA 1.758 53.833 52.037 0.062 0.000 0.631 137 A CB -0.826 18.211 19.000 0.062 0.000 0.814 137 A HN 0.432 nan 8.150 nan 0.000 0.446 138 Y N 0.799 121.102 120.300 0.004 0.000 2.114 138 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 138 Y C 2.170 178.072 175.900 0.003 0.000 1.143 138 Y CA 2.206 60.308 58.100 0.003 0.000 1.135 138 Y CB -0.575 37.888 38.460 0.004 0.000 0.980 138 Y HN 0.473 nan 8.280 nan 0.000 0.499 139 E N 0.087 120.178 120.200 -0.182 0.000 2.058 139 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 139 E C 2.257 178.746 176.600 -0.186 0.000 0.997 139 E CA 1.519 57.766 56.400 -0.256 0.000 0.801 139 E CB -0.286 29.375 29.700 -0.066 0.000 0.746 139 E HN 0.614 nan 8.360 nan 0.000 0.450 140 Q N 0.184 119.929 119.800 -0.093 0.000 2.118 140 Q HA -0.241 4.099 4.340 -0.000 0.000 0.211 140 Q C 2.340 178.288 176.000 -0.087 0.000 0.998 140 Q CA 1.990 57.754 55.803 -0.065 0.000 0.872 140 Q CB -0.136 28.585 28.738 -0.028 0.000 0.925 140 Q HN 0.219 nan 8.270 nan 0.000 0.414 141 V N 0.430 120.275 119.914 -0.115 0.000 2.283 141 V HA -0.219 3.901 4.120 -0.000 0.000 0.243 141 V C 2.147 178.151 176.094 -0.151 0.000 1.039 141 V CA 1.481 63.716 62.300 -0.107 0.000 1.016 141 V CB -0.554 31.225 31.823 -0.073 0.000 0.650 141 V HN 0.295 nan 8.190 nan 0.000 0.449 142 Q N 0.104 119.737 119.800 -0.279 0.000 2.226 142 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 142 Q C 2.266 178.172 176.000 -0.157 0.000 0.975 142 Q CA 1.305 56.953 55.803 -0.258 0.000 0.866 142 Q CB -0.520 27.954 28.738 -0.439 0.000 0.915 142 Q HN 0.580 nan 8.270 nan 0.000 0.440 143 R N 0.675 121.089 120.500 -0.143 0.000 2.103 143 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 143 R C 1.731 177.993 176.300 -0.064 0.000 1.132 143 R CA 1.736 57.784 56.100 -0.087 0.000 0.925 143 R CB -0.277 29.980 30.300 -0.071 0.000 0.842 143 R HN 0.297 nan 8.270 nan 0.000 0.430 144 D N 0.485 120.849 120.400 -0.060 0.000 2.178 144 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 144 D C 1.864 178.142 176.300 -0.038 0.000 0.980 144 D CA 1.025 55.000 54.000 -0.042 0.000 0.842 144 D CB -0.105 40.673 40.800 -0.035 0.000 0.948 144 D HN 0.263 nan 8.370 nan 0.000 0.472 145 L N 0.827 122.021 121.223 -0.048 0.000 2.418 145 L HA -0.018 4.322 4.340 -0.000 0.000 0.218 145 L C 2.300 179.151 176.870 -0.031 0.000 1.125 145 L CA 0.553 55.371 54.840 -0.036 0.000 0.835 145 L CB -0.351 41.684 42.059 -0.039 0.000 0.953 145 L HN 0.035 nan 8.230 nan 0.000 0.454 146 S N -0.864 114.814 115.700 -0.036 0.000 2.474 146 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 146 S C 1.824 176.412 174.600 -0.020 0.000 0.997 146 S CA 0.584 58.767 58.200 -0.027 0.000 0.949 146 S CB -0.090 63.091 63.200 -0.031 0.000 0.766 146 S HN 0.296 nan 8.310 nan 0.000 0.517 147 Q N 1.071 120.859 119.800 -0.020 0.000 2.291 147 Q HA 0.211 4.551 4.340 -0.000 0.000 0.206 147 Q C 1.234 177.227 176.000 -0.012 0.000 0.976 147 Q CA 0.840 56.634 55.803 -0.016 0.000 0.875 147 Q CB -0.566 28.162 28.738 -0.016 0.000 0.927 147 Q HN 0.656 nan 8.270 nan 0.000 0.450 148 L N -1.127 120.090 121.223 -0.011 0.000 2.584 148 L HA 0.187 4.527 4.340 -0.000 0.000 0.153 148 L C 0.467 177.333 176.870 -0.007 0.000 1.336 148 L CA 0.186 55.021 54.840 -0.008 0.000 2.295 148 L CB -0.241 41.813 42.059 -0.008 0.000 2.581 148 L HN 0.127 nan 8.230 nan 0.000 0.640 149 S N -3.515 112.182 115.700 -0.005 0.000 2.680 149 S HA 0.201 4.671 4.470 -0.000 0.000 0.284 149 S C -2.601 171.997 174.600 -0.003 0.000 1.055 149 S CA -0.969 57.229 58.200 -0.004 0.000 0.849 149 S CB 0.912 64.110 63.200 -0.004 0.000 1.068 149 S HN 0.158 nan 8.310 nan 0.000 0.453 150 P HA -0.105 nan 4.420 nan 0.000 0.225 150 P C 0.861 178.160 177.300 -0.002 0.000 1.141 150 P CA 1.300 64.399 63.100 -0.001 0.000 0.774 150 P CB 0.127 31.826 31.700 -0.001 0.000 0.760 151 E N -1.304 118.895 120.200 -0.002 0.000 2.048 151 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 151 E C 2.050 178.648 176.600 -0.002 0.000 0.956 151 E CA 1.192 57.591 56.400 -0.002 0.000 0.846 151 E CB -1.405 28.294 29.700 -0.002 0.000 0.827 151 E HN 0.082 nan 8.360 nan 0.000 0.466 152 T N 3.364 117.916 114.554 -0.003 0.000 2.624 152 T HA -0.265 4.085 4.350 -0.000 0.000 0.266 152 T C 1.828 176.526 174.700 -0.003 0.000 1.050 152 T CA 2.731 64.829 62.100 -0.003 0.000 1.163 152 T CB -0.382 68.484 68.868 -0.004 0.000 0.861 152 T HN 0.294 nan 8.240 nan 0.000 0.443 153 K N 1.622 122.021 120.400 -0.003 0.000 2.103 153 K HA 0.286 4.606 4.320 -0.000 0.000 0.204 153 K C 2.604 179.203 176.600 -0.001 0.000 1.052 153 K CA 1.055 57.341 56.287 -0.002 0.000 0.945 153 K CB -0.362 32.137 32.500 -0.002 0.000 0.722 153 K HN 0.306 nan 8.250 nan 0.000 0.443 154 A N 1.918 124.738 122.820 -0.001 0.000 1.972 154 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 154 A C 2.167 179.750 177.584 -0.002 0.000 1.169 154 A CA 1.109 53.146 52.037 -0.001 0.000 0.635 154 A CB -0.590 18.409 19.000 -0.001 0.000 0.810 154 A HN 0.273 nan 8.150 nan 0.000 0.446 155 L N -0.991 120.230 121.223 -0.002 0.000 2.240 155 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 155 L C 2.322 179.190 176.870 -0.003 0.000 1.106 155 L CA 0.391 55.229 54.840 -0.003 0.000 0.793 155 L CB -0.323 41.735 42.059 -0.003 0.000 0.927 155 L HN 0.311 nan 8.230 nan 0.000 0.446 156 L N -0.535 120.687 121.223 -0.003 0.000 2.109 156 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 156 L C 2.400 179.269 176.870 -0.002 0.000 1.086 156 L CA 1.158 55.997 54.840 -0.002 0.000 0.760 156 L CB -0.224 41.834 42.059 -0.002 0.000 0.910 156 L HN 0.191 nan 8.230 nan 0.000 0.437 157 I N -0.390 120.179 120.570 -0.002 0.000 2.252 157 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 157 I C 2.559 178.674 176.117 -0.003 0.000 1.102 157 I CA 0.927 62.226 61.300 -0.001 0.000 1.385 157 I CB -0.133 37.867 38.000 -0.000 0.000 1.064 157 I HN 0.212 nan 8.210 nan 0.000 0.414 158 E N 1.233 121.431 120.200 -0.003 0.000 2.106 158 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 158 E C 1.773 178.370 176.600 -0.005 0.000 0.984 158 E CA 1.389 57.786 56.400 -0.004 0.000 0.806 158 E CB -0.244 29.453 29.700 -0.004 0.000 0.750 158 E HN 0.357 nan 8.360 nan 0.000 0.458 159 N N 0.245 118.942 118.700 -0.005 0.000 2.080 159 N HA -0.199 4.541 4.740 -0.000 0.000 0.189 159 N C 1.805 177.311 175.510 -0.007 0.000 1.036 159 N CA 1.839 54.886 53.050 -0.006 0.000 0.846 159 N CB -0.316 38.168 38.487 -0.005 0.000 1.015 159 N HN 0.260 nan 8.380 nan 0.000 0.423 160 Q N 0.260 120.057 119.800 -0.006 0.000 2.112 160 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 160 Q C 2.267 178.262 176.000 -0.008 0.000 0.987 160 Q CA 1.408 57.207 55.803 -0.007 0.000 0.858 160 Q CB -0.160 28.576 28.738 -0.004 0.000 0.905 160 Q HN 0.354 nan 8.270 nan 0.000 0.420 161 R N 0.176 120.671 120.500 -0.007 0.000 2.080 161 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 161 R C 2.232 178.525 176.300 -0.011 0.000 1.137 161 R CA 1.991 58.086 56.100 -0.008 0.000 0.943 161 R CB -0.007 30.289 30.300 -0.006 0.000 0.846 161 R HN 0.210 nan 8.270 nan 0.000 0.431 162 K N 0.088 120.481 120.400 -0.011 0.000 2.147 162 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 162 K C 2.014 178.603 176.600 -0.017 0.000 1.049 162 K CA 1.427 57.706 56.287 -0.013 0.000 0.936 162 K CB -0.048 32.446 32.500 -0.011 0.000 0.722 162 K HN 0.375 nan 8.250 nan 0.000 0.446 163 E N 1.083 121.273 120.200 -0.017 0.000 2.051 163 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 163 E C 1.931 178.515 176.600 -0.027 0.000 0.991 163 E CA 1.230 57.617 56.400 -0.021 0.000 0.799 163 E CB 0.058 29.748 29.700 -0.017 0.000 0.748 163 E HN 0.211 nan 8.360 nan 0.000 0.449 164 K N 0.054 120.440 120.400 -0.023 0.000 2.113 164 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 164 K C 2.251 178.833 176.600 -0.030 0.000 1.047 164 K CA 1.768 58.040 56.287 -0.025 0.000 0.928 164 K CB -0.155 32.334 32.500 -0.017 0.000 0.716 164 K HN 0.123 nan 8.250 nan 0.000 0.446 165 T N 1.935 116.473 114.554 -0.027 0.000 2.674 165 T HA -0.139 4.210 4.350 -0.000 0.000 0.265 165 T C 1.881 176.557 174.700 -0.040 0.000 1.039 165 T CA 1.155 63.238 62.100 -0.029 0.000 1.150 165 T CB -0.297 68.557 68.868 -0.023 0.000 0.864 165 T HN 0.114 nan 8.240 nan 0.000 0.427 166 L N 0.232 121.430 121.223 -0.042 0.000 2.042 166 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 166 L C 2.563 179.385 176.870 -0.081 0.000 1.076 166 L CA 0.727 55.534 54.840 -0.054 0.000 0.749 166 L CB -0.610 41.421 42.059 -0.046 0.000 0.893 166 L HN 0.206 nan 8.230 nan 0.000 0.432 167 L N -0.264 120.914 121.223 -0.075 0.000 2.083 167 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 167 L C 2.633 179.439 176.870 -0.108 0.000 1.083 167 L CA 1.691 56.473 54.840 -0.096 0.000 0.752 167 L CB -1.039 40.982 42.059 -0.064 0.000 0.899 167 L HN 0.258 nan 8.230 nan 0.000 0.433 168 E N -0.304 119.851 120.200 -0.075 0.000 2.046 168 E HA -0.221 4.129 4.350 -0.000 0.000 0.190 168 E C 2.153 178.708 176.600 -0.075 0.000 0.982 168 E CA 0.752 57.114 56.400 -0.063 0.000 0.800 168 E CB 0.114 29.790 29.700 -0.039 0.000 0.756 168 E HN 0.205 nan 8.360 nan 0.000 0.449 169 K N 0.883 121.240 120.400 -0.071 0.000 2.211 169 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 169 K C 1.769 178.300 176.600 -0.114 0.000 1.047 169 K CA 1.295 57.540 56.287 -0.071 0.000 0.935 169 K CB -0.347 32.120 32.500 -0.056 0.000 0.728 169 K HN 0.097 nan 8.250 nan 0.000 0.452 170 A N 1.636 124.347 122.820 -0.181 0.000 1.845 170 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 170 A C 1.983 179.283 177.584 -0.474 0.000 1.195 170 A CA 1.888 53.716 52.037 -0.348 0.000 0.616 170 A CB -0.671 18.079 19.000 -0.416 0.000 0.832 170 A HN 0.431 nan 8.150 nan 0.000 0.443 171 R N -0.052 120.235 120.500 -0.355 0.000 2.307 171 R HA 0.065 4.405 4.340 -0.000 0.000 0.199 171 R C 1.464 177.761 176.300 -0.004 0.000 1.000 171 R CA 1.283 57.276 56.100 -0.177 0.000 1.023 171 R CB -0.478 29.794 30.300 -0.047 0.000 0.908 171 R HN 0.474 nan 8.270 nan 0.000 0.473 172 K N 1.372 121.749 120.400 -0.040 0.000 2.097 172 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 172 K C 2.016 178.637 176.600 0.035 0.000 1.050 172 K CA 1.022 57.310 56.287 0.002 0.000 0.938 172 K CB -0.007 32.484 32.500 -0.016 0.000 0.718 172 K HN 0.282 nan 8.250 nan 0.000 0.442 173 L N -0.721 120.521 121.223 0.031 0.000 2.209 173 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 173 L C 2.346 179.342 176.870 0.210 0.000 1.094 173 L CA 0.513 55.405 54.840 0.087 0.000 0.790 173 L CB -0.518 41.578 42.059 0.062 0.000 0.932 173 L HN 0.077 nan 8.230 nan 0.000 0.447 174 F N 1.585 121.535 119.950 0.001 0.000 2.011 174 F HA -0.327 4.200 4.527 -0.000 0.000 0.296 174 F C 2.652 178.452 175.800 0.001 0.000 1.144 174 F CA 1.373 59.373 58.000 0.001 0.000 1.185 174 F CB -0.030 38.970 39.000 0.001 0.000 0.961 174 F HN 0.231 nan 8.300 nan 0.000 0.485 175 Q N 1.109 121.033 119.800 0.206 0.000 2.451 175 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 175 Q C 0.477 176.512 176.000 0.059 0.000 0.947 175 Q CA 0.130 55.989 55.803 0.093 0.000 0.937 175 Q CB -0.492 28.296 28.738 0.085 0.000 1.025 175 Q HN 0.423 nan 8.270 nan 0.000 0.511 176 R N 0.000 120.541 120.500 0.068 0.000 2.786 176 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 176 R CA 0.000 56.126 56.100 0.044 0.000 0.921 176 R CB 0.000 30.326 30.300 0.043 0.000 0.687 176 R HN 0.000 nan 8.270 nan 0.000 0.535