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 3e1b_1_O DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 A N 1.598 124.450 122.820 0.053 0.000 2.239 2 A HA 0.281 4.601 4.320 0.000 0.000 0.209 2 A C 1.509 179.153 177.584 0.100 0.000 1.171 2 A CA 1.621 53.699 52.037 0.067 0.000 0.768 2 A CB -0.960 18.078 19.000 0.062 0.000 0.790 2 A HN 1.327 nan 8.150 nan 0.000 0.478 3 K N -2.230 118.234 120.400 0.107 0.000 3.451 3 K HA -0.262 4.058 4.320 0.000 0.000 0.306 3 K C -0.338 176.377 176.600 0.192 0.000 1.215 3 K CA 1.912 58.291 56.287 0.152 0.000 1.003 3 K CB -2.191 30.410 32.500 0.167 0.000 1.303 3 K HN 0.374 nan 8.250 nan 0.000 0.412 4 I N 2.031 122.702 120.570 0.168 0.000 2.396 4 I HA 0.127 4.297 4.170 0.000 0.000 0.289 4 I C 0.537 176.692 176.117 0.063 0.000 1.056 4 I CA 0.226 61.593 61.300 0.112 0.000 1.365 4 I CB 1.096 39.163 38.000 0.112 0.000 1.407 4 I HN 0.159 nan 8.210 nan 0.000 0.509 5 R N 6.283 126.802 120.500 0.030 0.000 2.513 5 R HA 0.271 4.611 4.340 0.000 0.000 0.283 5 R C 0.390 176.691 176.300 0.000 0.000 1.535 5 R CA -0.740 55.373 56.100 0.023 0.000 1.315 5 R CB 0.262 30.581 30.300 0.033 0.000 1.163 5 R HN 0.643 nan 8.270 nan 0.000 0.573 6 R N 1.371 121.874 120.500 0.005 0.000 3.729 6 R HA -0.231 4.109 4.340 0.000 0.000 0.254 6 R C -0.435 175.860 176.300 -0.009 0.000 1.131 6 R CA 1.817 57.918 56.100 0.001 0.000 0.744 6 R CB -0.531 29.773 30.300 0.008 0.000 1.094 6 R HN 0.657 nan 8.270 nan 0.000 0.508 7 D N -0.697 119.690 120.400 -0.021 0.000 2.473 7 D HA -0.030 4.610 4.640 0.000 0.000 0.230 7 D C 0.359 176.635 176.300 -0.039 0.000 1.097 7 D CA 0.337 54.318 54.000 -0.031 0.000 0.861 7 D CB 0.085 40.860 40.800 -0.041 0.000 1.114 7 D HN 0.485 nan 8.370 nan 0.000 0.500 8 D N 1.350 121.723 120.400 -0.045 0.000 2.371 8 D HA 0.031 4.671 4.640 0.000 0.000 0.242 8 D C -0.127 176.161 176.300 -0.021 0.000 1.218 8 D CA 0.016 53.981 54.000 -0.058 0.000 0.945 8 D CB 1.632 42.394 40.800 -0.063 0.000 1.137 8 D HN -0.097 nan 8.370 nan 0.000 0.464 9 E N 0.143 120.340 120.200 -0.005 0.000 2.155 9 E HA 0.415 4.765 4.350 0.000 0.000 0.264 9 E C -0.711 175.938 176.600 0.081 0.000 0.886 9 E CA -0.836 55.584 56.400 0.032 0.000 0.752 9 E CB 1.501 31.225 29.700 0.040 0.000 1.133 9 E HN 0.443 nan 8.360 nan 0.000 0.414 10 V N 2.410 122.358 119.914 0.057 0.000 3.158 10 V HA 0.758 4.878 4.120 0.000 0.000 0.315 10 V C -0.138 175.971 176.094 0.025 0.000 1.148 10 V CA -0.878 61.463 62.300 0.069 0.000 1.042 10 V CB 1.548 33.403 31.823 0.053 0.000 1.101 10 V HN 0.712 nan 8.190 nan 0.000 0.448 11 I N -1.007 119.579 120.570 0.028 0.000 2.969 11 I HA 0.816 4.986 4.170 0.000 0.000 0.307 11 I C -0.912 175.203 176.117 -0.004 0.000 1.149 11 I CA -1.200 60.083 61.300 -0.028 0.000 1.008 11 I CB 2.326 40.278 38.000 -0.081 0.000 1.232 11 I HN 0.472 nan 8.210 nan 0.000 0.435 12 V N 4.467 124.369 119.914 -0.020 0.000 2.530 12 V HA 0.216 4.336 4.120 0.000 0.000 0.282 12 V C 0.352 176.444 176.094 -0.003 0.000 1.048 12 V CA 0.025 62.321 62.300 -0.007 0.000 0.997 12 V CB 1.163 32.978 31.823 -0.013 0.000 0.987 12 V HN 0.760 nan 8.190 nan 0.000 0.477 13 L N 3.593 124.824 121.223 0.012 0.000 2.966 13 L HA 0.197 4.537 4.340 0.000 0.000 0.262 13 L C 1.819 178.699 176.870 0.016 0.000 1.068 13 L CA 1.034 55.884 54.840 0.017 0.000 1.004 13 L CB 0.662 42.740 42.059 0.033 0.000 1.629 13 L HN 0.705 nan 8.230 nan 0.000 0.542 14 T N 0.508 115.072 114.554 0.017 0.000 3.312 14 T HA 0.627 4.977 4.350 0.000 0.000 0.251 14 T C 0.407 175.114 174.700 0.011 0.000 1.012 14 T CA 0.440 62.548 62.100 0.015 0.000 0.925 14 T CB -0.322 68.557 68.868 0.018 0.000 1.049 14 T HN 0.378 nan 8.240 nan 0.000 0.583 15 G N 0.278 109.083 108.800 0.008 0.000 2.649 15 G HA2 0.432 4.392 3.960 0.000 0.000 0.290 15 G HA3 0.432 4.392 3.960 0.000 0.000 0.290 15 G C 0.228 175.129 174.900 0.002 0.000 1.426 15 G CA -0.821 44.282 45.100 0.005 0.000 0.794 15 G HN 0.008 nan 8.290 nan 0.000 0.483 16 K N -0.709 119.691 120.400 0.001 0.000 2.218 16 K HA -0.121 4.199 4.320 0.000 0.000 0.205 16 K C 1.152 177.749 176.600 -0.004 0.000 1.046 16 K CA 1.950 58.237 56.287 -0.001 0.000 0.933 16 K CB 0.019 32.519 32.500 -0.000 0.000 0.728 16 K HN 0.349 nan 8.250 nan 0.000 0.454 17 D N 0.939 121.336 120.400 -0.006 0.000 2.352 17 D HA -0.020 4.620 4.640 0.000 0.000 0.232 17 D C -0.502 175.787 176.300 -0.018 0.000 1.055 17 D CA 0.406 54.399 54.000 -0.012 0.000 0.891 17 D CB -0.063 40.730 40.800 -0.011 0.000 0.897 17 D HN 0.091 nan 8.370 nan 0.000 0.529 18 K N -0.092 120.300 120.400 -0.014 0.000 4.546 18 K HA -0.141 4.179 4.320 0.000 0.000 0.278 18 K C 1.163 177.744 176.600 -0.031 0.000 0.746 18 K CA 0.796 57.074 56.287 -0.015 0.000 0.826 18 K CB -0.785 31.711 32.500 -0.007 0.000 1.996 18 K HN 0.366 nan 8.250 nan 0.000 0.387 19 G N 1.876 110.646 108.800 -0.051 0.000 2.380 19 G HA2 -0.232 3.728 3.960 0.000 0.000 0.197 19 G HA3 -0.232 3.728 3.960 0.000 0.000 0.197 19 G C -0.351 174.478 174.900 -0.118 0.000 1.001 19 G CA -0.446 44.599 45.100 -0.093 0.000 0.668 19 G HN 0.415 nan 8.290 nan 0.000 0.483 20 K N 1.489 121.842 120.400 -0.079 0.000 2.402 20 K HA 0.247 4.567 4.320 0.000 0.000 0.279 20 K C 0.402 176.948 176.600 -0.090 0.000 1.082 20 K CA 0.241 56.483 56.287 -0.075 0.000 1.080 20 K CB 0.499 32.971 32.500 -0.046 0.000 0.899 20 K HN 0.388 nan 8.250 nan 0.000 0.469 21 R N 1.781 122.210 120.500 -0.117 0.000 2.562 21 R HA 0.555 4.895 4.340 0.000 0.000 0.298 21 R C -0.755 175.495 176.300 -0.084 0.000 0.961 21 R CA -0.499 55.517 56.100 -0.139 0.000 0.881 21 R CB 1.674 31.816 30.300 -0.265 0.000 1.159 21 R HN 0.774 nan 8.270 nan 0.000 0.450 22 G N 2.775 111.543 108.800 -0.054 0.000 2.547 22 G HA2 0.224 4.184 3.960 0.000 0.000 0.291 22 G HA3 0.224 4.184 3.960 0.000 0.000 0.291 22 G C -1.907 172.984 174.900 -0.014 0.000 1.471 22 G CA -0.814 44.267 45.100 -0.031 0.000 0.798 22 G HN 0.604 nan 8.290 nan 0.000 0.504 23 K N -0.930 119.463 120.400 -0.012 0.000 2.313 23 K HA 0.762 5.082 4.320 0.000 0.000 0.235 23 K C 1.180 177.775 176.600 -0.009 0.000 1.035 23 K CA 0.002 56.284 56.287 -0.009 0.000 0.868 23 K CB 2.288 34.780 32.500 -0.013 0.000 1.232 23 K HN 1.924 nan 8.250 nan 0.000 0.459 24 V N -2.403 117.505 119.914 -0.010 0.000 0.449 24 V HA -0.457 3.663 4.120 0.000 0.000 0.092 24 V C -0.277 175.816 176.094 -0.001 0.000 2.531 24 V CA 2.691 64.986 62.300 -0.008 0.000 3.708 24 V CB -2.513 29.304 31.823 -0.009 0.000 0.981 24 V HN 1.277 nan 8.190 nan 0.000 1.031 25 K N -0.288 120.112 120.400 0.001 0.000 1.112 25 K HA -0.093 4.227 4.320 0.000 0.000 0.821 25 K C -0.188 176.415 176.600 0.005 0.000 2.067 25 K CA 1.115 57.404 56.287 0.004 0.000 1.411 25 K CB -1.209 31.297 32.500 0.009 0.000 2.656 25 K HN 0.960 nan 8.250 nan 0.000 0.237 26 N N 0.318 119.022 118.700 0.007 0.000 2.448 26 N HA 0.455 5.195 4.740 0.000 0.000 0.279 26 N C -1.843 173.673 175.510 0.010 0.000 1.025 26 N CA -0.487 52.567 53.050 0.007 0.000 0.898 26 N CB 1.667 40.157 38.487 0.006 0.000 1.303 26 N HN 0.338 nan 8.380 nan 0.000 0.495 27 V N 4.158 124.078 119.914 0.011 0.000 2.378 27 V HA 0.588 4.708 4.120 0.000 0.000 0.288 27 V C -0.282 175.818 176.094 0.011 0.000 1.016 27 V CA -0.747 61.560 62.300 0.013 0.000 0.840 27 V CB 1.244 33.077 31.823 0.017 0.000 0.994 27 V HN 0.535 nan 8.190 nan 0.000 0.431 28 L N 4.235 125.465 121.223 0.011 0.000 2.424 28 L HA 0.663 5.003 4.340 0.000 0.000 0.258 28 L C 0.436 177.311 176.870 0.009 0.000 0.995 28 L CA -0.198 54.647 54.840 0.009 0.000 0.821 28 L CB 2.624 44.687 42.059 0.007 0.000 1.383 28 L HN 0.733 nan 8.230 nan 0.000 0.410 29 S N 1.870 117.575 115.700 0.009 0.000 3.106 29 S HA 0.108 4.578 4.470 0.000 0.000 0.363 29 S C 0.680 175.285 174.600 0.008 0.000 1.191 29 S CA 0.517 58.722 58.200 0.009 0.000 1.191 29 S CB -0.673 62.532 63.200 0.008 0.000 0.884 29 S HN 1.116 nan 8.310 nan 0.000 0.526 30 S N 1.121 116.827 115.700 0.009 0.000 3.270 30 S HA -0.145 4.325 4.470 0.000 0.000 0.293 30 S C 0.909 175.513 174.600 0.007 0.000 1.278 30 S CA 0.768 58.972 58.200 0.008 0.000 1.038 30 S CB -2.131 61.073 63.200 0.006 0.000 1.218 30 S HN 1.554 nan 8.310 nan 0.000 0.659 31 G N 0.570 109.375 108.800 0.007 0.000 2.491 31 G HA2 0.315 4.275 3.960 0.000 0.000 0.238 31 G HA3 0.315 4.275 3.960 0.000 0.000 0.238 31 G C 0.401 175.306 174.900 0.008 0.000 1.277 31 G CA -0.384 44.720 45.100 0.007 0.000 0.851 31 G HN 0.475 nan 8.290 nan 0.000 0.573 32 K N 0.102 120.506 120.400 0.006 0.000 2.417 32 K HA 0.222 4.542 4.320 0.000 0.000 0.196 32 K C 0.382 176.987 176.600 0.009 0.000 1.023 32 K CA -0.187 56.104 56.287 0.007 0.000 1.122 32 K CB 0.296 32.799 32.500 0.004 0.000 0.850 32 K HN 0.332 nan 8.250 nan 0.000 0.521 33 V N 3.048 122.968 119.914 0.010 0.000 5.384 33 V HA -0.194 3.926 4.120 0.000 0.000 0.326 33 V C 0.933 177.033 176.094 0.010 0.000 0.689 33 V CA 0.595 62.902 62.300 0.012 0.000 1.241 33 V CB -1.562 30.271 31.823 0.017 0.000 1.471 33 V HN 0.451 nan 8.190 nan 0.000 0.451 34 I N 1.912 122.487 120.570 0.008 0.000 3.550 34 I HA 0.105 4.275 4.170 0.000 0.000 0.295 34 I C 1.689 177.808 176.117 0.003 0.000 1.291 34 I CA 0.966 62.269 61.300 0.006 0.000 1.298 34 I CB -0.927 37.076 38.000 0.006 0.000 1.026 34 I HN 0.603 nan 8.210 nan 0.000 0.491 35 V N 1.673 121.589 119.914 0.004 0.000 0.625 35 V HA -0.449 3.671 4.120 0.000 0.000 0.092 35 V C 1.783 177.876 176.094 -0.002 0.000 1.557 35 V CA 3.002 65.302 62.300 0.000 0.000 3.302 35 V CB -1.598 30.221 31.823 -0.007 0.000 0.571 35 V HN 0.802 nan 8.190 nan 0.000 0.581 36 E N 0.741 120.938 120.200 -0.005 0.000 2.712 36 E HA 0.479 4.829 4.350 0.000 0.000 0.221 36 E C 0.659 177.259 176.600 -0.001 0.000 0.943 36 E CA 0.651 57.048 56.400 -0.005 0.000 1.259 36 E CB 1.554 31.248 29.700 -0.010 0.000 1.167 36 E HN 2.119 nan 8.360 nan 0.000 0.569 37 G N 2.800 111.600 108.800 0.001 0.000 2.867 37 G HA2 -0.108 3.852 3.960 0.000 0.000 0.182 37 G HA3 -0.108 3.852 3.960 0.000 0.000 0.182 37 G C 0.374 175.277 174.900 0.004 0.000 1.029 37 G CA -0.072 45.032 45.100 0.006 0.000 1.093 37 G HN 0.358 nan 8.290 nan 0.000 0.585 38 I N -2.017 118.554 120.570 0.001 0.000 3.564 38 I HA 0.167 4.337 4.170 0.000 0.000 0.294 38 I C 0.568 176.685 176.117 0.000 0.000 1.289 38 I CA 0.033 61.331 61.300 -0.003 0.000 1.325 38 I CB -0.644 37.352 38.000 -0.008 0.000 1.039 38 I HN 0.236 nan 8.210 nan 0.000 0.474 39 N N 1.909 120.614 118.700 0.008 0.000 2.415 39 N HA 0.125 4.865 4.740 0.000 0.000 0.248 39 N C 0.263 175.780 175.510 0.011 0.000 1.271 39 N CA 0.147 53.206 53.050 0.014 0.000 0.913 39 N CB 1.652 40.156 38.487 0.028 0.000 1.129 39 N HN 0.320 nan 8.380 nan 0.000 0.444 40 L N 2.052 123.282 121.223 0.011 0.000 2.598 40 L HA 0.425 4.765 4.340 0.000 0.000 0.205 40 L C -0.359 176.514 176.870 0.005 0.000 1.054 40 L CA 0.497 55.340 54.840 0.004 0.000 0.934 40 L CB 0.077 42.136 42.059 0.000 0.000 1.704 40 L HN 0.305 nan 8.230 nan 0.000 0.491 41 V N 1.907 121.828 119.914 0.011 0.000 2.564 41 V HA 0.456 4.576 4.120 0.000 0.000 0.259 41 V C -1.331 174.777 176.094 0.024 0.000 0.936 41 V CA -0.263 62.044 62.300 0.013 0.000 0.867 41 V CB 0.556 32.383 31.823 0.005 0.000 1.076 41 V HN 0.267 nan 8.190 nan 0.000 0.476 42 K N 5.306 125.732 120.400 0.044 0.000 2.613 42 K HA 0.409 4.729 4.320 0.000 0.000 0.248 42 K C -0.177 176.498 176.600 0.125 0.000 0.959 42 K CA -0.794 55.531 56.287 0.063 0.000 0.855 42 K CB 2.300 34.831 32.500 0.052 0.000 1.143 42 K HN 0.686 nan 8.250 nan 0.000 0.437 43 K N 1.858 122.325 120.400 0.110 0.000 2.485 43 K HA -0.123 4.197 4.320 0.000 0.000 0.271 43 K C -0.759 176.028 176.600 0.312 0.000 0.967 43 K CA 0.834 57.212 56.287 0.151 0.000 0.915 43 K CB 0.200 32.747 32.500 0.077 0.000 0.930 43 K HN 0.476 nan 8.250 nan 0.000 0.527 44 H N -0.496 118.573 119.070 -0.001 0.000 2.895 44 H HA 0.282 4.838 4.556 0.000 0.000 0.373 44 H C -0.600 174.728 175.328 -0.001 0.000 1.174 44 H CA -0.775 55.272 56.048 -0.001 0.000 1.144 44 H CB 1.647 31.408 29.762 -0.001 0.000 1.793 44 H HN 0.484 nan 8.280 nan 0.000 0.551 45 Q N 1.020 120.871 119.800 0.086 0.000 2.212 45 Q HA 0.354 4.694 4.340 0.000 0.000 0.238 45 Q C -0.285 175.740 176.000 0.042 0.000 0.955 45 Q CA -0.742 55.084 55.803 0.038 0.000 0.906 45 Q CB 1.495 30.233 28.738 0.001 0.000 1.215 45 Q HN 0.427 nan 8.270 nan 0.000 0.478 46 K N 2.004 122.419 120.400 0.026 0.000 2.961 46 K HA 0.240 4.560 4.320 0.000 0.000 0.187 46 K C -1.917 174.691 176.600 0.013 0.000 1.110 46 K CA -1.254 55.046 56.287 0.021 0.000 0.968 46 K CB 0.725 33.236 32.500 0.020 0.000 1.287 46 K HN 0.385 nan 8.250 nan 0.000 0.578 47 P HA 0.006 nan 4.420 nan 0.000 0.252 47 P C -0.100 177.204 177.300 0.007 0.000 1.265 47 P CA 0.090 63.194 63.100 0.006 0.000 0.775 47 P CB 0.320 32.022 31.700 0.003 0.000 1.128 48 V N 2.123 122.042 119.914 0.009 0.000 2.577 48 V HA 0.290 4.410 4.120 0.000 0.000 0.294 48 V C -2.156 173.943 176.094 0.008 0.000 1.052 48 V CA -1.775 60.530 62.300 0.008 0.000 0.891 48 V CB 2.472 34.300 31.823 0.009 0.000 1.017 48 V HN -0.179 nan 8.190 nan 0.000 0.436 49 P HA 0.221 nan 4.420 nan 0.000 0.245 49 P C 0.484 177.787 177.300 0.005 0.000 1.212 49 P CA 0.363 63.467 63.100 0.005 0.000 0.774 49 P CB 0.444 32.146 31.700 0.004 0.000 0.999 50 A N 0.347 123.170 122.820 0.005 0.000 2.251 50 A HA 0.240 4.560 4.320 0.000 0.000 0.278 50 A C 1.400 178.987 177.584 0.005 0.000 1.206 50 A CA -0.259 51.781 52.037 0.005 0.000 0.822 50 A CB -0.187 18.816 19.000 0.005 0.000 1.187 50 A HN -0.065 nan 8.150 nan 0.000 0.504 51 L N 0.880 122.105 121.223 0.004 0.000 2.217 51 L HA -0.107 4.233 4.340 0.000 0.000 0.211 51 L C 2.165 179.037 176.870 0.004 0.000 1.107 51 L CA 1.893 56.734 54.840 0.003 0.000 0.783 51 L CB -1.526 40.534 42.059 0.002 0.000 0.919 51 L HN 0.947 nan 8.230 nan 0.000 0.442 52 N N 0.516 119.219 118.700 0.006 0.000 2.494 52 N HA -0.189 4.551 4.740 0.000 0.000 0.182 52 N C 0.434 175.951 175.510 0.012 0.000 1.076 52 N CA -0.057 52.998 53.050 0.008 0.000 0.908 52 N CB -0.404 38.089 38.487 0.009 0.000 0.967 52 N HN 0.353 nan 8.380 nan 0.000 0.449 53 Q N 1.500 121.308 119.800 0.013 0.000 2.810 53 Q HA -0.122 4.218 4.340 0.000 0.000 0.213 53 Q C -1.960 174.054 176.000 0.023 0.000 1.337 53 Q CA -0.242 55.571 55.803 0.017 0.000 0.734 53 Q CB -0.490 28.255 28.738 0.012 0.000 0.854 53 Q HN 0.389 nan 8.270 nan 0.000 0.368 54 P HA -0.090 nan 4.420 nan 0.000 0.247 54 P C 0.635 177.959 177.300 0.040 0.000 1.147 54 P CA 0.597 63.734 63.100 0.062 0.000 0.964 54 P CB 0.283 32.054 31.700 0.117 0.000 0.944 55 G N 3.248 112.039 108.800 -0.015 0.000 3.124 55 G HA2 0.130 4.090 3.960 0.000 0.000 0.212 55 G HA3 0.130 4.090 3.960 0.000 0.000 0.212 55 G C 0.873 175.679 174.900 -0.157 0.000 1.181 55 G CA -0.075 44.993 45.100 -0.053 0.000 0.803 55 G HN 0.592 nan 8.290 nan 0.000 0.529 56 G N -0.676 107.909 108.800 -0.358 0.000 2.667 56 G HA2 0.391 4.351 3.960 0.000 0.000 0.250 56 G HA3 0.391 4.351 3.960 0.000 0.000 0.250 56 G C 0.223 174.761 174.900 -0.603 0.000 1.212 56 G CA -0.379 44.229 45.100 -0.820 0.000 0.874 56 G HN 0.335 nan 8.290 nan 0.000 0.561 57 I N -0.573 119.755 120.570 -0.403 0.000 4.604 57 I HA 0.234 4.404 4.170 0.000 0.000 0.384 57 I C -0.401 175.707 176.117 -0.016 0.000 1.155 57 I CA 0.067 61.314 61.300 -0.088 0.000 1.313 57 I CB 0.463 38.431 38.000 -0.054 0.000 2.167 57 I HN 0.410 nan 8.210 nan 0.000 0.704 58 V N -0.057 119.839 119.914 -0.030 0.000 3.160 58 V HA 0.460 4.580 4.120 0.000 0.000 0.310 58 V C 0.661 176.786 176.094 0.051 0.000 1.181 58 V CA 0.251 62.556 62.300 0.007 0.000 1.047 58 V CB 2.018 33.826 31.823 -0.026 0.000 1.068 58 V HN 0.453 nan 8.190 nan 0.000 0.441 59 E N 0.270 120.494 120.200 0.040 0.000 4.537 59 E HA -0.318 4.032 4.350 0.000 0.000 0.247 59 E C 0.329 176.961 176.600 0.053 0.000 0.792 59 E CA 1.805 58.229 56.400 0.040 0.000 1.356 59 E CB -0.792 28.927 29.700 0.032 0.000 1.709 59 E HN 0.861 nan 8.360 nan 0.000 0.385 60 K N 2.090 122.546 120.400 0.093 0.000 2.518 60 K HA 0.022 4.342 4.320 0.000 0.000 0.276 60 K C 0.113 176.727 176.600 0.024 0.000 0.974 60 K CA 0.484 56.810 56.287 0.065 0.000 0.986 60 K CB 0.385 32.921 32.500 0.060 0.000 0.901 60 K HN 0.085 nan 8.250 nan 0.000 0.497 61 E N 1.362 121.564 120.200 0.003 0.000 1.180 61 E HA -0.241 4.109 4.350 0.000 0.000 0.173 61 E C -0.654 175.947 176.600 0.002 0.000 0.522 61 E CA 0.091 56.490 56.400 -0.001 0.000 0.339 61 E CB -0.799 28.894 29.700 -0.012 0.000 1.065 61 E HN 0.585 nan 8.360 nan 0.000 0.235 62 A N 2.191 125.015 122.820 0.007 0.000 2.489 62 A HA 0.386 4.706 4.320 0.000 0.000 0.289 62 A C 0.470 178.057 177.584 0.005 0.000 1.216 62 A CA 0.375 52.416 52.037 0.006 0.000 0.883 62 A CB 0.216 19.221 19.000 0.008 0.000 1.110 62 A HN 0.532 nan 8.150 nan 0.000 0.523 63 A N 2.482 125.304 122.820 0.004 0.000 2.440 63 A HA 0.552 4.872 4.320 0.000 0.000 0.251 63 A C -0.034 177.553 177.584 0.006 0.000 1.089 63 A CA 0.006 52.046 52.037 0.005 0.000 0.779 63 A CB -0.007 18.995 19.000 0.004 0.000 1.022 63 A HN 1.563 nan 8.150 nan 0.000 0.492 64 I N 1.574 122.148 120.570 0.008 0.000 2.850 64 I HA 0.115 4.285 4.170 0.000 0.000 0.282 64 I C -0.079 176.046 176.117 0.014 0.000 1.629 64 I CA 0.174 61.480 61.300 0.010 0.000 0.792 64 I CB 0.495 38.501 38.000 0.009 0.000 1.776 64 I HN 0.841 nan 8.210 nan 0.000 0.578 65 Q N 2.743 122.551 119.800 0.014 0.000 2.394 65 Q HA 0.248 4.588 4.340 0.000 0.000 0.303 65 Q C 1.282 177.295 176.000 0.021 0.000 1.117 65 Q CA 1.194 57.007 55.803 0.016 0.000 0.966 65 Q CB 0.890 29.637 28.738 0.014 0.000 1.275 65 Q HN 0.497 nan 8.270 nan 0.000 0.429 66 V N -0.849 119.079 119.914 0.023 0.000 0.582 66 V HA -0.371 3.749 4.120 0.000 0.000 0.092 66 V C -0.027 176.089 176.094 0.036 0.000 1.874 66 V CA 1.738 64.056 62.300 0.029 0.000 3.418 66 V CB -1.694 30.147 31.823 0.030 0.000 0.707 66 V HN 1.108 nan 8.190 nan 0.000 0.732 67 S N -0.918 114.805 115.700 0.038 0.000 3.087 67 S HA 0.059 4.529 4.470 0.000 0.000 0.248 67 S C -0.229 174.400 174.600 0.048 0.000 0.514 67 S CA 0.188 58.415 58.200 0.045 0.000 0.611 67 S CB -0.447 62.785 63.200 0.055 0.000 0.778 67 S HN 0.568 nan 8.310 nan 0.000 0.673 68 N N 2.097 120.824 118.700 0.045 0.000 2.461 68 N HA 0.080 4.820 4.740 0.000 0.000 0.188 68 N C -0.121 175.424 175.510 0.058 0.000 1.134 68 N CA 0.665 53.742 53.050 0.046 0.000 0.878 68 N CB 0.512 39.022 38.487 0.038 0.000 0.972 68 N HN 0.371 nan 8.380 nan 0.000 0.456 69 V N 1.097 121.054 119.914 0.071 0.000 2.488 69 V HA 0.343 4.463 4.120 0.000 0.000 0.293 69 V C -0.253 175.897 176.094 0.093 0.000 1.027 69 V CA -1.285 61.069 62.300 0.089 0.000 0.862 69 V CB 1.471 33.370 31.823 0.127 0.000 1.008 69 V HN 0.068 nan 8.190 nan 0.000 0.428 70 A N 6.475 129.343 122.820 0.081 0.000 2.537 70 A HA 0.401 4.721 4.320 0.000 0.000 0.260 70 A C 0.651 178.288 177.584 0.088 0.000 1.082 70 A CA -0.150 51.935 52.037 0.080 0.000 0.765 70 A CB -0.351 18.681 19.000 0.054 0.000 1.019 70 A HN 1.340 nan 8.150 nan 0.000 0.507 71 I N 1.018 121.667 120.570 0.131 0.000 3.310 71 I HA -0.230 3.940 4.170 0.000 0.000 0.345 71 I C 0.859 177.101 176.117 0.209 0.000 1.215 71 I CA 0.385 61.782 61.300 0.161 0.000 1.472 71 I CB -0.097 37.959 38.000 0.093 0.000 1.305 71 I HN 0.701 nan 8.210 nan 0.000 0.500 72 F N 8.086 128.080 119.950 0.073 0.000 2.043 72 F HA -0.350 4.177 4.527 0.000 0.000 0.297 72 F C 2.304 178.150 175.800 0.077 0.000 1.121 72 F CA 2.690 60.724 58.000 0.056 0.000 1.199 72 F CB -0.498 38.519 39.000 0.028 0.000 0.968 72 F HN 1.004 nan 8.300 nan 0.000 0.478 73 N N 0.089 118.818 118.700 0.048 0.000 2.587 73 N HA -0.421 4.319 4.740 0.000 0.000 0.214 73 N C 0.932 176.323 175.510 -0.198 0.000 0.367 73 N CA 3.441 56.496 53.050 0.007 0.000 3.628 73 N CB -1.577 37.010 38.487 0.167 0.000 0.883 73 N HN 0.616 nan 8.380 nan 0.000 0.328 74 A N -0.948 121.498 122.820 -0.623 0.000 1.857 74 A HA 0.800 5.120 4.320 0.000 0.000 0.198 74 A C 1.726 178.825 177.584 -0.808 0.000 1.775 74 A CA 1.497 53.222 52.037 -0.518 0.000 1.281 74 A CB 0.007 18.864 19.000 -0.239 0.000 1.355 74 A HN 1.402 nan 8.150 nan 0.000 0.417 75 A N -1.859 120.386 122.820 -0.958 0.000 1.535 75 A HA 0.516 4.836 4.320 0.000 0.000 0.215 75 A C 0.477 177.885 177.584 -0.294 0.000 1.813 75 A CA 1.170 52.913 52.037 -0.491 0.000 1.373 75 A CB 0.221 19.101 19.000 -0.200 0.000 1.304 75 A HN 0.303 nan 8.150 nan 0.000 0.391 76 T N -0.037 114.361 114.554 -0.260 0.000 2.886 76 T HA 0.517 4.867 4.350 0.000 0.000 0.292 76 T C 0.518 175.179 174.700 -0.065 0.000 1.012 76 T CA 0.140 62.181 62.100 -0.098 0.000 0.982 76 T CB 1.643 70.454 68.868 -0.095 0.000 1.018 76 T HN 0.603 nan 8.240 nan 0.000 0.451 77 G N 2.664 111.466 108.800 0.003 0.000 3.327 77 G HA2 0.305 4.265 3.960 0.000 0.000 0.240 77 G HA3 0.305 4.265 3.960 0.000 0.000 0.240 77 G C 0.178 175.093 174.900 0.026 0.000 1.222 77 G CA -0.227 44.894 45.100 0.035 0.000 0.871 77 G HN 0.644 nan 8.290 nan 0.000 0.525 78 K N -2.127 118.273 120.400 -0.001 0.000 2.499 78 K HA 0.749 5.069 4.320 0.000 0.000 0.277 78 K C -0.966 175.636 176.600 0.002 0.000 1.025 78 K CA -1.082 55.215 56.287 0.017 0.000 0.900 78 K CB 1.165 33.675 32.500 0.016 0.000 1.494 78 K HN -0.044 nan 8.250 nan 0.000 0.442 79 A N 1.092 123.940 122.820 0.048 0.000 2.404 79 A HA 0.051 4.371 4.320 0.000 0.000 0.273 79 A C 0.497 178.189 177.584 0.180 0.000 1.144 79 A CA -0.158 51.933 52.037 0.090 0.000 0.806 79 A CB 0.090 19.136 19.000 0.077 0.000 1.080 79 A HN 0.895 nan 8.150 nan 0.000 0.509 80 D N 2.614 123.104 120.400 0.150 0.000 2.137 80 D HA -0.151 4.489 4.640 0.000 0.000 0.202 80 D C 1.811 178.214 176.300 0.172 0.000 0.970 80 D CA 0.985 55.099 54.000 0.190 0.000 0.837 80 D CB 0.001 40.871 40.800 0.116 0.000 0.981 80 D HN 0.735 nan 8.370 nan 0.000 0.475 81 R N 0.632 121.180 120.500 0.080 0.000 2.096 81 R HA -0.105 4.235 4.340 0.000 0.000 0.240 81 R C 0.693 176.942 176.300 -0.086 0.000 1.139 81 R CA 0.647 56.753 56.100 0.009 0.000 0.952 81 R CB -0.441 29.861 30.300 0.004 0.000 0.854 81 R HN -0.020 nan 8.270 nan 0.000 0.436 82 V N 1.910 121.746 119.914 -0.131 0.000 2.810 82 V HA -0.195 3.925 4.120 0.000 0.000 0.290 82 V C 1.752 177.345 176.094 -0.836 0.000 1.029 82 V CA 1.078 63.157 62.300 -0.368 0.000 1.219 82 V CB 0.214 31.931 31.823 -0.178 0.000 0.829 82 V HN 0.652 nan 8.190 nan 0.000 0.457 83 G N 3.853 112.396 108.800 -0.429 0.000 2.402 83 G HA2 -0.033 3.927 3.960 0.000 0.000 0.216 83 G HA3 -0.033 3.927 3.960 0.000 0.000 0.216 83 G C 0.430 175.183 174.900 -0.245 0.000 1.162 83 G CA 0.896 45.814 45.100 -0.302 0.000 0.777 83 G HN 0.811 nan 8.290 nan 0.000 0.539 84 F N -0.623 119.120 119.950 -0.344 0.000 2.183 84 F HA -0.182 4.345 4.527 0.000 0.000 0.318 84 F C 0.131 175.933 175.800 0.005 0.000 0.695 84 F CA 0.717 58.660 58.000 -0.095 0.000 0.912 84 F CB -0.503 38.557 39.000 0.100 0.000 4.135 84 F HN 0.629 nan 8.300 nan 0.000 0.137 85 R N 0.682 120.548 120.500 -1.057 0.000 2.831 85 R HA 0.692 5.032 4.340 0.000 0.000 0.266 85 R C -0.838 175.211 176.300 -0.418 0.000 1.051 85 R CA -0.466 55.276 56.100 -0.596 0.000 0.943 85 R CB 0.567 30.542 30.300 -0.542 0.000 1.228 85 R HN 0.908 nan 8.270 nan 0.000 0.467 86 F N 0.487 120.278 119.950 -0.266 0.000 2.514 86 F HA 0.134 4.661 4.527 0.000 0.000 0.399 86 F C 0.548 176.316 175.800 -0.052 0.000 1.011 86 F CA -0.116 57.814 58.000 -0.116 0.000 1.109 86 F CB 0.427 39.382 39.000 -0.075 0.000 0.980 86 F HN 0.890 nan 8.300 nan 0.000 0.538 87 E N 1.098 121.345 120.200 0.078 0.000 2.489 87 E HA 0.058 4.408 4.350 0.000 0.000 0.208 87 E C 0.672 177.330 176.600 0.098 0.000 0.814 87 E CA 0.563 57.003 56.400 0.066 0.000 1.348 87 E CB 0.215 30.017 29.700 0.170 0.000 1.334 87 E HN 0.696 nan 8.360 nan 0.000 0.672 88 D N -1.128 119.341 120.400 0.114 0.000 2.498 88 D HA 0.211 4.851 4.640 0.000 0.000 0.223 88 D C 0.920 177.271 176.300 0.087 0.000 1.125 88 D CA 0.732 54.787 54.000 0.092 0.000 0.835 88 D CB 1.311 42.161 40.800 0.084 0.000 1.086 88 D HN 0.305 nan 8.370 nan 0.000 0.510 89 G N 2.525 111.385 108.800 0.099 0.000 2.234 89 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 89 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 89 G C 1.044 175.973 174.900 0.048 0.000 0.987 89 G CA 1.227 46.371 45.100 0.074 0.000 0.625 89 G HN 0.479 nan 8.290 nan 0.000 0.532 90 K N -0.321 120.109 120.400 0.049 0.000 2.554 90 K HA 0.391 4.711 4.320 0.000 0.000 0.211 90 K C 0.558 177.183 176.600 0.042 0.000 1.226 90 K CA 0.423 56.733 56.287 0.037 0.000 1.025 90 K CB 0.460 32.979 32.500 0.032 0.000 1.021 90 K HN 0.628 nan 8.250 nan 0.000 0.600 91 K N -0.295 120.139 120.400 0.056 0.000 2.556 91 K HA 0.546 4.866 4.320 0.000 0.000 0.289 91 K C -1.498 175.157 176.600 0.091 0.000 1.040 91 K CA -1.087 55.240 56.287 0.066 0.000 0.894 91 K CB 2.125 34.662 32.500 0.062 0.000 1.547 91 K HN -0.133 nan 8.250 nan 0.000 0.417 92 V N 1.312 121.293 119.914 0.113 0.000 2.668 92 V HA 0.417 4.537 4.120 0.000 0.000 0.304 92 V C -1.165 175.060 176.094 0.218 0.000 1.071 92 V CA -0.864 61.541 62.300 0.175 0.000 0.894 92 V CB 1.895 33.813 31.823 0.159 0.000 1.008 92 V HN 0.818 nan 8.190 nan 0.000 0.425 93 R N 3.709 124.364 120.500 0.258 0.000 2.346 93 R HA 0.760 5.100 4.340 0.000 0.000 0.311 93 R C -1.347 175.128 176.300 0.292 0.000 0.983 93 R CA -0.395 55.838 56.100 0.222 0.000 0.880 93 R CB 1.722 32.095 30.300 0.122 0.000 1.100 93 R HN 0.453 nan 8.270 nan 0.000 0.453 94 F N 2.864 122.845 119.950 0.050 0.000 2.598 94 F HA 0.474 5.001 4.527 0.000 0.000 0.327 94 F C -0.608 175.207 175.800 0.026 0.000 1.057 94 F CA -1.810 56.183 58.000 -0.011 0.000 0.957 94 F CB 1.882 40.930 39.000 0.080 0.000 1.278 94 F HN 0.584 nan 8.300 nan 0.000 0.484 95 F N 1.419 120.605 119.950 -1.274 0.000 2.083 95 F HA 0.378 4.905 4.527 0.000 0.000 0.225 95 F C -0.716 174.348 175.800 -1.227 0.000 1.146 95 F CA -0.248 57.182 58.000 -0.951 0.000 1.267 95 F CB 0.487 39.087 39.000 -0.665 0.000 1.684 95 F HN 0.375 nan 8.300 nan 0.000 0.436 96 K N -0.612 119.031 120.400 -1.262 0.000 2.607 96 K HA 0.206 4.526 4.320 0.000 0.000 0.287 96 K C 0.227 176.621 176.600 -0.344 0.000 0.996 96 K CA 0.091 55.944 56.287 -0.723 0.000 0.876 96 K CB 1.559 33.791 32.500 -0.446 0.000 1.496 96 K HN 0.298 nan 8.250 nan 0.000 0.415 97 S N 0.497 116.212 115.700 0.026 0.000 2.400 97 S HA -0.304 4.166 4.470 0.000 0.000 0.234 97 S C 1.236 175.829 174.600 -0.010 0.000 1.049 97 S CA 1.897 60.162 58.200 0.109 0.000 1.039 97 S CB -0.972 62.273 63.200 0.075 0.000 0.856 97 S HN 0.797 nan 8.310 nan 0.000 0.465 98 N N 1.143 119.755 118.700 -0.147 0.000 2.373 98 N HA -0.021 4.719 4.740 0.000 0.000 0.181 98 N C 0.022 175.426 175.510 -0.178 0.000 1.082 98 N CA 0.723 53.685 53.050 -0.148 0.000 0.885 98 N CB 0.047 38.425 38.487 -0.183 0.000 0.977 98 N HN 0.610 nan 8.380 nan 0.000 0.462 99 S N -0.020 115.511 115.700 -0.281 0.000 2.317 99 S HA 0.294 4.765 4.470 0.000 0.000 0.144 99 S C 0.230 174.704 174.600 -0.211 0.000 1.660 99 S CA -0.767 57.264 58.200 -0.282 0.000 1.273 99 S CB 1.388 64.258 63.200 -0.550 0.000 1.330 99 S HN 0.033 nan 8.310 nan 0.000 0.395 100 E N 1.250 121.388 120.200 -0.104 0.000 3.663 100 E HA -0.344 4.006 4.350 0.000 0.000 0.457 100 E C 0.631 176.894 176.600 -0.562 0.000 1.577 100 E CA 2.621 58.964 56.400 -0.094 0.000 1.373 100 E CB -1.259 28.445 29.700 0.007 0.000 1.259 100 E HN 0.738 nan 8.360 nan 0.000 0.343 101 T N -0.973 113.256 114.554 -0.542 0.000 2.654 101 T HA 0.621 4.971 4.350 0.000 0.000 0.289 101 T C -0.293 174.362 174.700 -0.074 0.000 1.062 101 T CA -0.183 61.653 62.100 -0.440 0.000 1.041 101 T CB 1.078 69.492 68.868 -0.757 0.000 1.417 101 T HN 0.264 nan 8.240 nan 0.000 0.510 102 I N 0.000 120.454 120.570 -0.193 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.077 61.300 -0.371 0.000 1.566 102 I CB 0.000 37.586 38.000 -0.690 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494