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 3cm1_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSSGTSITCE VGLQLIXXXX XPVPLVARLD YSVDDPYAIR AAFHVXXXXP DATA SEQUENCE VEWIFARELL TVGIIRETGE GDVRIWPSQD GXERXVNIAL SXXXXXXRFH DATA SEQUENCE AQVAPLSEFL HRTYELVPAG QESDYIDIDA EIAEHL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.625 174.600 0.042 0.000 1.055 2 S CA 0.000 58.220 58.200 0.033 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 S N 0.543 116.259 115.700 0.028 0.000 2.500 3 S HA 0.816 5.297 4.470 0.019 0.000 0.301 3 S C 0.671 175.279 174.600 0.013 0.000 1.092 3 S CA -0.347 57.865 58.200 0.020 0.000 1.030 3 S CB 1.439 64.643 63.200 0.007 0.000 1.031 3 S HN 1.849 nan 8.310 nan 0.000 0.483 4 S N 0.805 116.512 115.700 0.011 0.000 2.540 4 S HA 0.498 4.980 4.470 0.019 0.000 0.222 4 S C 1.467 176.069 174.600 0.005 0.000 1.008 4 S CA 0.957 59.161 58.200 0.007 0.000 0.939 4 S CB 0.044 63.247 63.200 0.005 0.000 0.865 4 S HN 2.417 nan 8.310 nan 0.000 0.499 5 G N 0.553 109.354 108.800 0.003 0.000 2.284 5 G HA2 -0.314 3.657 3.960 0.019 0.000 0.230 5 G HA3 -0.314 3.657 3.960 0.019 0.000 0.230 5 G C 0.933 175.834 174.900 0.003 0.000 1.021 5 G CA 0.734 45.837 45.100 0.004 0.000 0.619 5 G HN 0.601 nan 8.290 nan 0.000 0.510 6 T N -0.741 113.811 114.554 -0.003 0.000 3.038 6 T HA 0.634 4.995 4.350 0.019 0.000 0.244 6 T C 1.086 175.758 174.700 -0.045 0.000 1.016 6 T CA 2.162 64.251 62.100 -0.018 0.000 1.098 6 T CB -0.174 68.688 68.868 -0.010 0.000 0.954 6 T HN 1.665 nan 8.240 nan 0.000 0.469 7 S N 0.336 116.024 115.700 -0.020 0.000 2.549 7 S HA 0.784 5.265 4.470 0.019 0.000 0.280 7 S C -0.918 173.704 174.600 0.037 0.000 1.109 7 S CA -0.796 57.397 58.200 -0.010 0.000 0.905 7 S CB 1.139 64.328 63.200 -0.018 0.000 1.081 7 S HN 0.327 nan 8.310 nan 0.000 0.477 8 I N 1.573 122.200 120.570 0.095 0.000 2.689 8 I HA 0.660 4.841 4.170 0.019 0.000 0.299 8 I C -0.493 175.765 176.117 0.236 0.000 1.059 8 I CA -0.750 60.632 61.300 0.136 0.000 1.055 8 I CB 2.520 40.583 38.000 0.105 0.000 1.243 8 I HN 0.519 nan 8.210 nan 0.000 0.425 9 T N 3.430 118.104 114.554 0.200 0.000 2.912 9 T HA 0.585 4.946 4.350 0.019 0.000 0.299 9 T C -0.993 173.757 174.700 0.084 0.000 1.052 9 T CA -0.476 61.702 62.100 0.129 0.000 0.996 9 T CB 1.834 70.722 68.868 0.035 0.000 1.070 9 T HN 0.888 nan 8.240 nan 0.000 0.465 10 C N 1.776 121.024 119.300 -0.085 0.000 3.291 10 C HA 0.835 5.307 4.460 0.019 0.000 0.316 10 C C -1.441 173.424 174.990 -0.208 0.000 1.391 10 C CA -0.812 58.135 59.018 -0.118 0.000 1.394 10 C CB 1.226 28.927 27.740 -0.066 0.000 1.744 10 C HN 0.915 nan 8.230 nan 0.000 0.461 11 E N 0.714 120.822 120.200 -0.153 0.000 2.199 11 E HA 0.718 5.080 4.350 0.019 0.000 0.269 11 E C -1.278 175.231 176.600 -0.153 0.000 0.899 11 E CA -0.616 55.687 56.400 -0.161 0.000 0.772 11 E CB 2.341 31.969 29.700 -0.119 0.000 1.155 11 E HN 0.577 nan 8.360 nan 0.000 0.408 12 V N 1.449 121.260 119.914 -0.171 0.000 2.760 12 V HA 0.454 4.586 4.120 0.019 0.000 0.309 12 V C 0.172 176.196 176.094 -0.117 0.000 1.077 12 V CA -0.866 61.350 62.300 -0.140 0.000 0.910 12 V CB 2.180 33.904 31.823 -0.165 0.000 1.008 12 V HN 0.816 nan 8.190 nan 0.000 0.424 13 G N 2.847 111.598 108.800 -0.083 0.000 2.380 13 G HA2 0.665 4.636 3.960 0.019 0.000 0.262 13 G HA3 0.665 4.636 3.960 0.019 0.000 0.262 13 G C -0.516 174.353 174.900 -0.051 0.000 1.243 13 G CA 0.557 45.621 45.100 -0.060 0.000 0.865 13 G HN 1.279 nan 8.290 nan 0.000 0.513 14 L N 1.818 123.027 121.223 -0.023 0.000 2.341 14 L HA 0.943 5.295 4.340 0.019 0.000 0.254 14 L C -0.259 176.638 176.870 0.045 0.000 1.040 14 L CA -1.298 53.548 54.840 0.010 0.000 0.837 14 L CB 1.398 43.480 42.059 0.039 0.000 1.425 14 L HN 0.699 nan 8.230 nan 0.000 0.414 15 Q N 0.756 120.603 119.800 0.077 0.000 2.356 15 Q HA 0.818 5.169 4.340 0.019 0.000 0.270 15 Q C -0.665 175.388 176.000 0.088 0.000 1.058 15 Q CA -0.599 55.257 55.803 0.087 0.000 0.802 15 Q CB 2.378 31.187 28.738 0.119 0.000 1.303 15 Q HN 1.339 nan 8.270 nan 0.000 0.444 16 L N 1.728 122.985 121.223 0.056 0.000 2.259 16 L HA 0.810 5.162 4.340 0.019 0.000 0.288 16 L C 0.425 177.311 176.870 0.027 0.000 1.051 16 L CA -0.413 54.447 54.840 0.033 0.000 0.824 16 L CB -0.434 41.627 42.059 0.004 0.000 1.206 16 L HN 0.738 nan 8.230 nan 0.000 0.429 24 V N 3.234 123.161 119.914 0.022 0.000 2.378 24 V HA 0.517 4.649 4.120 0.019 0.000 0.288 24 V C -2.190 173.922 176.094 0.031 0.000 1.016 24 V CA -1.291 61.023 62.300 0.023 0.000 0.840 24 V CB 1.856 33.692 31.823 0.021 0.000 0.994 24 V HN 0.537 nan 8.190 nan 0.000 0.431 25 P HA 0.631 nan 4.420 nan 0.000 0.278 25 P C -0.708 176.609 177.300 0.029 0.000 1.238 25 P CA -0.012 63.103 63.100 0.026 0.000 0.794 25 P CB 1.454 33.163 31.700 0.014 0.000 0.955 26 L N 2.378 123.621 121.223 0.034 0.000 2.582 26 L HA 0.584 4.935 4.340 0.019 0.000 0.257 26 L C -0.938 175.940 176.870 0.014 0.000 0.974 26 L CA -1.221 53.644 54.840 0.043 0.000 0.851 26 L CB 1.517 43.637 42.059 0.102 0.000 1.424 26 L HN 0.347 nan 8.230 nan 0.000 0.412 27 V N 1.353 121.258 119.914 -0.016 0.000 2.435 27 V HA 0.933 5.065 4.120 0.019 0.000 0.290 27 V C 0.532 176.564 176.094 -0.103 0.000 1.030 27 V CA 0.076 62.331 62.300 -0.074 0.000 0.881 27 V CB 1.295 33.054 31.823 -0.107 0.000 0.983 27 V HN 2.460 nan 8.190 nan 0.000 0.445 28 A N 6.705 129.400 122.820 -0.208 0.000 2.330 28 A HA 0.766 5.097 4.320 0.019 0.000 0.327 28 A C -0.213 177.180 177.584 -0.320 0.000 1.155 28 A CA -0.865 50.935 52.037 -0.395 0.000 0.803 28 A CB 0.956 19.563 19.000 -0.655 0.000 1.208 28 A HN 0.903 nan 8.150 nan 0.000 0.477 29 R N 2.884 123.203 120.500 -0.302 0.000 2.215 29 R HA 0.535 4.887 4.340 0.019 0.000 0.336 29 R C -1.393 174.715 176.300 -0.320 0.000 0.996 29 R CA -0.335 55.615 56.100 -0.250 0.000 0.847 29 R CB 0.275 30.492 30.300 -0.137 0.000 1.127 29 R HN 0.736 nan 8.270 nan 0.000 0.465 30 L N 4.562 125.534 121.223 -0.418 0.000 2.307 30 L HA 0.441 4.793 4.340 0.019 0.000 0.282 30 L C -0.598 176.042 176.870 -0.383 0.000 1.051 30 L CA -0.612 53.912 54.840 -0.527 0.000 0.804 30 L CB 1.529 42.990 42.059 -0.996 0.000 1.197 30 L HN 0.738 nan 8.230 nan 0.000 0.431 31 D N 0.811 121.149 120.400 -0.103 0.000 2.661 31 D HA 0.442 5.094 4.640 0.019 0.000 0.228 31 D C -1.340 175.133 176.300 0.288 0.000 1.210 31 D CA -0.602 53.492 54.000 0.157 0.000 0.826 31 D CB 1.564 42.395 40.800 0.051 0.000 1.542 31 D HN 0.329 nan 8.370 nan 0.000 0.447 32 Y N 0.265 120.669 120.300 0.173 0.000 2.442 32 Y HA 0.641 5.202 4.550 0.018 0.000 0.344 32 Y C -1.476 174.394 175.900 -0.050 0.000 0.976 32 Y CA -0.674 57.438 58.100 0.021 0.000 1.040 32 Y CB 2.362 40.763 38.460 -0.098 0.000 1.228 32 Y HN 0.569 nan 8.280 nan 0.000 0.451 33 S N 4.667 119.964 115.700 -0.671 0.000 2.557 33 S HA 0.351 4.833 4.470 0.019 0.000 0.291 33 S C 0.534 174.701 174.600 -0.721 0.000 1.116 33 S CA -0.242 57.663 58.200 -0.492 0.000 0.992 33 S CB 1.046 64.094 63.200 -0.254 0.000 1.028 33 S HN 1.110 nan 8.310 nan 0.000 0.484 34 V N 1.939 121.551 119.914 -0.503 0.000 2.568 34 V HA -0.082 4.050 4.120 0.019 0.000 0.253 34 V C 1.705 177.612 176.094 -0.310 0.000 1.072 34 V CA 2.197 64.191 62.300 -0.510 0.000 1.084 34 V CB -0.992 30.569 31.823 -0.437 0.000 0.676 34 V HN 0.902 nan 8.190 nan 0.000 0.469 35 D N -0.018 120.270 120.400 -0.186 0.000 2.371 35 D HA -0.068 4.583 4.640 0.019 0.000 0.221 35 D C 0.797 177.041 176.300 -0.094 0.000 0.986 35 D CA 1.118 55.072 54.000 -0.077 0.000 0.899 35 D CB -0.344 40.429 40.800 -0.045 0.000 0.902 35 D HN 0.620 nan 8.370 nan 0.000 0.530 36 D N -0.049 120.232 120.400 -0.199 0.000 2.656 36 D HA 0.139 4.790 4.640 0.019 0.000 0.303 36 D C -1.883 174.271 176.300 -0.243 0.000 1.199 36 D CA -1.850 52.066 54.000 -0.141 0.000 0.797 36 D CB 1.119 41.852 40.800 -0.112 0.000 1.170 36 D HN -0.098 nan 8.370 nan 0.000 0.509 37 P HA -0.109 nan 4.420 nan 0.000 0.226 37 P C 0.743 177.944 177.300 -0.166 0.000 1.153 37 P CA 0.624 63.533 63.100 -0.319 0.000 0.777 37 P CB 0.098 31.590 31.700 -0.346 0.000 0.794 38 Y N -0.116 120.228 120.300 0.073 0.000 2.500 38 Y HA 0.376 4.937 4.550 0.018 0.000 0.270 38 Y C 1.640 177.624 175.900 0.140 0.000 1.134 38 Y CA -0.199 57.975 58.100 0.124 0.000 1.293 38 Y CB -0.201 38.316 38.460 0.096 0.000 1.063 38 Y HN -0.075 nan 8.280 nan 0.000 0.534 39 A N 0.468 123.420 122.820 0.221 0.000 2.320 39 A HA 0.711 5.043 4.320 0.019 0.000 0.334 39 A C -0.768 176.909 177.584 0.154 0.000 1.147 39 A CA -0.443 51.683 52.037 0.149 0.000 0.820 39 A CB 0.793 19.827 19.000 0.056 0.000 1.218 39 A HN 0.061 nan 8.150 nan 0.000 0.482 40 I N 1.052 121.648 120.570 0.043 0.000 2.533 40 I HA 0.392 4.574 4.170 0.019 0.000 0.290 40 I C -0.129 175.808 176.117 -0.300 0.000 1.056 40 I CA -0.270 61.021 61.300 -0.015 0.000 1.057 40 I CB 1.869 39.889 38.000 0.032 0.000 1.240 40 I HN 0.771 nan 8.210 nan 0.000 0.423 41 R N 3.476 123.870 120.500 -0.176 0.000 2.407 41 R HA 0.803 5.154 4.340 0.019 0.000 0.303 41 R C -0.501 175.653 176.300 -0.243 0.000 0.981 41 R CA -0.516 55.460 56.100 -0.206 0.000 0.905 41 R CB 2.209 32.449 30.300 -0.101 0.000 1.099 41 R HN 0.760 nan 8.270 nan 0.000 0.459 42 A N 1.580 124.250 122.820 -0.251 0.000 2.355 42 A HA 0.786 5.117 4.320 0.019 0.000 0.317 42 A C -1.129 176.263 177.584 -0.321 0.000 1.094 42 A CA -0.671 51.170 52.037 -0.327 0.000 0.764 42 A CB 1.788 20.582 19.000 -0.343 0.000 1.230 42 A HN 0.719 nan 8.150 nan 0.000 0.448 43 A N 2.096 124.674 122.820 -0.403 0.000 2.310 43 A HA 0.742 5.074 4.320 0.019 0.000 0.304 43 A C -0.858 176.488 177.584 -0.397 0.000 1.231 43 A CA -0.372 51.487 52.037 -0.297 0.000 0.799 43 A CB 0.093 18.996 19.000 -0.161 0.000 1.162 43 A HN 0.623 nan 8.150 nan 0.000 0.486 44 F N 0.773 120.546 119.950 -0.294 0.000 2.380 44 F HA 0.674 5.233 4.527 0.052 0.000 0.319 44 F C 0.782 176.378 175.800 -0.340 0.000 1.113 44 F CA 0.343 58.203 58.000 -0.233 0.000 1.056 44 F CB 1.255 40.063 39.000 -0.320 0.000 1.289 44 F HN 0.632 nan 8.300 nan 0.000 0.515 45 H N -1.128 118.015 119.070 0.123 0.000 2.985 45 H HA 0.808 5.378 4.556 0.022 0.000 0.360 45 H C -0.577 174.783 175.328 0.053 0.000 1.221 45 H CA -0.712 55.371 56.048 0.058 0.000 1.121 45 H CB 1.142 30.914 29.762 0.016 0.000 1.854 45 H HN 0.600 nan 8.280 nan 0.000 0.551 52 V N 0.075 119.948 119.914 -0.069 0.000 2.686 52 V HA 0.554 4.686 4.120 0.019 0.000 0.306 52 V C -0.927 175.244 176.094 0.128 0.000 1.065 52 V CA -0.314 62.030 62.300 0.073 0.000 0.894 52 V CB 2.062 33.977 31.823 0.154 0.000 1.004 52 V HN 0.711 nan 8.190 nan 0.000 0.424 53 E N 5.619 125.928 120.200 0.181 0.000 2.151 53 E HA 0.379 4.740 4.350 0.019 0.000 0.275 53 E C -1.747 175.113 176.600 0.433 0.000 0.936 53 E CA -0.665 55.850 56.400 0.191 0.000 0.777 53 E CB 1.019 30.767 29.700 0.081 0.000 1.108 53 E HN 0.667 nan 8.360 nan 0.000 0.401 54 W N 3.424 124.789 121.300 0.109 0.000 2.551 54 W HA 0.484 5.131 4.660 -0.022 0.000 0.330 54 W C -0.322 176.171 176.519 -0.044 0.000 1.063 54 W CA -0.868 56.553 57.345 0.128 0.000 1.222 54 W CB 1.290 30.947 29.460 0.329 0.000 1.349 54 W HN 0.208 nan 8.180 nan 0.000 0.536 55 I N 6.177 126.851 120.570 0.174 0.000 2.447 55 I HA 0.711 4.892 4.170 0.019 0.000 0.287 55 I C -1.405 174.748 176.117 0.060 0.000 1.023 55 I CA -0.957 60.325 61.300 -0.030 0.000 1.083 55 I CB 0.031 38.037 38.000 0.010 0.000 1.245 55 I HN 0.314 nan 8.210 nan 0.000 0.434 56 F N 5.019 125.066 119.950 0.162 0.000 2.643 56 F HA 0.940 5.475 4.527 0.013 0.000 0.314 56 F C 0.227 176.113 175.800 0.145 0.000 1.096 56 F CA -1.210 56.873 58.000 0.139 0.000 0.953 56 F CB 0.748 39.839 39.000 0.152 0.000 1.345 56 F HN 0.757 nan 8.300 nan 0.000 0.468 57 A N 1.820 124.900 122.820 0.434 0.000 2.548 57 A HA 0.220 4.552 4.320 0.019 0.000 0.247 57 A C 1.639 179.468 177.584 0.408 0.000 1.067 57 A CA 0.208 52.446 52.037 0.335 0.000 0.757 57 A CB -0.122 19.017 19.000 0.232 0.000 0.996 57 A HN 1.031 nan 8.150 nan 0.000 0.504 58 R N 1.875 122.577 120.500 0.337 0.000 2.103 58 R HA -0.243 4.109 4.340 0.019 0.000 0.242 58 R C 1.771 178.228 176.300 0.262 0.000 1.142 58 R CA 2.344 58.610 56.100 0.277 0.000 0.960 58 R CB -0.256 30.131 30.300 0.145 0.000 0.858 58 R HN 0.926 nan 8.270 nan 0.000 0.439 59 E N 0.393 120.752 120.200 0.265 0.000 2.265 59 E HA -0.208 4.154 4.350 0.019 0.000 0.196 59 E C 1.832 178.539 176.600 0.178 0.000 0.996 59 E CA 1.154 57.694 56.400 0.235 0.000 0.832 59 E CB -0.486 29.341 29.700 0.212 0.000 0.756 59 E HN 0.391 nan 8.360 nan 0.000 0.491 60 L N -0.322 121.004 121.223 0.172 0.000 2.093 60 L HA 0.052 4.404 4.340 0.019 0.000 0.208 60 L C 2.098 179.010 176.870 0.069 0.000 1.085 60 L CA 1.231 56.133 54.840 0.103 0.000 0.755 60 L CB -0.400 41.705 42.059 0.077 0.000 0.904 60 L HN 0.334 nan 8.230 nan 0.000 0.435 61 L N -1.486 119.802 121.223 0.110 0.000 2.131 61 L HA -0.099 4.252 4.340 0.019 0.000 0.206 61 L C 2.301 179.241 176.870 0.117 0.000 1.087 61 L CA 1.910 56.806 54.840 0.092 0.000 0.767 61 L CB -0.775 41.404 42.059 0.199 0.000 0.917 61 L HN 0.224 nan 8.230 nan 0.000 0.441 62 T N -1.226 113.426 114.554 0.162 0.000 2.746 62 T HA -0.156 4.206 4.350 0.019 0.000 0.267 62 T C 1.910 176.675 174.700 0.109 0.000 1.039 62 T CA 1.718 63.918 62.100 0.166 0.000 1.142 62 T CB -0.261 68.752 68.868 0.242 0.000 0.866 62 T HN 0.178 nan 8.240 nan 0.000 0.444 63 V N 1.225 121.199 119.914 0.099 0.000 2.379 63 V HA -0.004 4.128 4.120 0.019 0.000 0.245 63 V C 2.894 179.030 176.094 0.070 0.000 1.044 63 V CA 1.751 64.096 62.300 0.076 0.000 1.036 63 V CB -1.307 30.560 31.823 0.073 0.000 0.664 63 V HN 0.568 nan 8.190 nan 0.000 0.453 64 G N -0.098 108.742 108.800 0.066 0.000 2.462 64 G HA2 -0.210 3.762 3.960 0.019 0.000 0.220 64 G HA3 -0.210 3.762 3.960 0.019 0.000 0.220 64 G C 1.549 176.477 174.900 0.047 0.000 1.121 64 G CA 0.778 45.916 45.100 0.062 0.000 0.758 64 G HN 0.505 nan 8.290 nan 0.000 0.559 65 I N 0.469 121.063 120.570 0.040 0.000 2.394 65 I HA -0.079 4.103 4.170 0.019 0.000 0.251 65 I C 2.136 178.275 176.117 0.036 0.000 1.136 65 I CA 0.476 61.792 61.300 0.027 0.000 1.425 65 I CB 0.034 38.055 38.000 0.036 0.000 1.079 65 I HN 0.102 nan 8.210 nan 0.000 0.425 66 I N 0.345 120.944 120.570 0.048 0.000 2.731 66 I HA 0.052 4.234 4.170 0.019 0.000 0.260 66 I C 1.139 177.292 176.117 0.059 0.000 1.138 66 I CA 0.861 62.189 61.300 0.047 0.000 1.461 66 I CB -0.603 37.421 38.000 0.041 0.000 1.128 66 I HN 0.296 nan 8.210 nan 0.000 0.438 67 R N 0.840 121.384 120.500 0.074 0.000 2.692 67 R HA 0.264 4.616 4.340 0.019 0.000 0.269 67 R C -0.491 175.880 176.300 0.120 0.000 1.030 67 R CA -0.676 55.477 56.100 0.090 0.000 0.882 67 R CB 1.630 31.969 30.300 0.065 0.000 1.250 67 R HN -0.107 nan 8.270 nan 0.000 0.465 68 E N 1.707 121.992 120.200 0.142 0.000 2.480 68 E HA 0.044 4.405 4.350 0.019 0.000 0.258 68 E C -1.173 175.490 176.600 0.106 0.000 0.984 68 E CA 1.061 57.561 56.400 0.166 0.000 0.930 68 E CB 0.897 30.655 29.700 0.096 0.000 0.936 68 E HN 0.581 nan 8.360 nan 0.000 0.466 69 T N 1.604 116.229 114.554 0.120 0.000 2.711 69 T HA 0.745 5.107 4.350 0.019 0.000 0.302 69 T C -1.051 173.695 174.700 0.076 0.000 1.373 69 T CA 0.136 62.282 62.100 0.076 0.000 1.000 69 T CB 1.569 70.478 68.868 0.068 0.000 1.483 69 T HN 0.618 nan 8.240 nan 0.000 0.499 70 G N 0.462 109.290 108.800 0.048 0.000 2.466 70 G HA2 0.537 4.509 3.960 0.019 0.000 0.291 70 G HA3 0.537 4.509 3.960 0.019 0.000 0.291 70 G C -2.035 172.879 174.900 0.023 0.000 1.460 70 G CA -0.444 44.678 45.100 0.036 0.000 0.791 70 G HN 0.732 nan 8.290 nan 0.000 0.505 71 E N -0.008 120.201 120.200 0.016 0.000 2.317 71 E HA 0.496 4.857 4.350 0.019 0.000 0.270 71 E C 0.794 177.396 176.600 0.004 0.000 0.899 71 E CA 0.387 56.797 56.400 0.016 0.000 0.814 71 E CB 0.970 30.690 29.700 0.033 0.000 1.296 71 E HN 2.001 nan 8.360 nan 0.000 0.404 72 G N 3.519 112.317 108.800 -0.004 0.000 2.602 72 G HA2 -0.530 3.442 3.960 0.019 0.000 0.310 72 G HA3 -0.530 3.442 3.960 0.019 0.000 0.310 72 G C 0.810 175.695 174.900 -0.026 0.000 1.183 72 G CA 1.080 46.172 45.100 -0.015 0.000 0.979 72 G HN 0.723 nan 8.290 nan 0.000 0.545 73 D N -0.239 120.135 120.400 -0.043 0.000 2.305 73 D HA 0.478 5.129 4.640 0.019 0.000 0.206 73 D C 1.445 177.705 176.300 -0.066 0.000 0.974 73 D CA 1.412 55.374 54.000 -0.063 0.000 0.871 73 D CB 0.009 40.752 40.800 -0.094 0.000 0.947 73 D HN 0.949 nan 8.370 nan 0.000 0.516 74 V N 1.110 120.987 119.914 -0.062 0.000 2.715 74 V HA 0.480 4.611 4.120 0.019 0.000 0.299 74 V C 0.249 176.351 176.094 0.013 0.000 1.054 74 V CA -0.454 61.816 62.300 -0.049 0.000 1.077 74 V CB 1.279 33.066 31.823 -0.060 0.000 0.972 74 V HN 0.350 nan 8.190 nan 0.000 0.484 75 R N 4.241 124.793 120.500 0.086 0.000 2.533 75 R HA 0.618 4.969 4.340 0.019 0.000 0.288 75 R C -1.418 175.084 176.300 0.335 0.000 1.039 75 R CA -0.470 55.739 56.100 0.183 0.000 0.909 75 R CB 2.164 32.567 30.300 0.172 0.000 1.195 75 R HN 0.647 nan 8.270 nan 0.000 0.438 76 I N 2.985 123.731 120.570 0.293 0.000 2.545 76 I HA 0.571 4.752 4.170 0.019 0.000 0.292 76 I C -0.914 175.436 176.117 0.388 0.000 1.040 76 I CA -0.894 60.538 61.300 0.221 0.000 1.068 76 I CB 1.777 39.785 38.000 0.013 0.000 1.251 76 I HN 0.628 nan 8.210 nan 0.000 0.424 77 W N 6.825 128.135 121.300 0.017 0.000 3.213 77 W HA 0.696 5.362 4.660 0.011 0.000 0.318 77 W C -3.297 173.242 176.519 0.034 0.000 1.248 77 W CA -1.766 55.593 57.345 0.023 0.000 1.187 77 W CB 0.574 30.048 29.460 0.024 0.000 1.403 77 W HN 0.058 nan 8.180 nan 0.000 0.556 78 P HA 0.650 nan 4.420 nan 0.000 0.278 78 P C -0.593 176.749 177.300 0.071 0.000 1.266 78 P CA 0.145 63.251 63.100 0.010 0.000 0.807 78 P CB 1.854 33.587 31.700 0.055 0.000 1.094 79 S N -1.491 114.227 115.700 0.031 0.000 2.615 79 S HA 0.661 5.142 4.470 0.019 0.000 0.269 79 S C -0.651 173.986 174.600 0.061 0.000 1.161 79 S CA -0.564 57.691 58.200 0.091 0.000 0.817 79 S CB 0.524 63.803 63.200 0.131 0.000 1.131 79 S HN 0.627 nan 8.310 nan 0.000 0.467 80 Q N 0.006 119.853 119.800 0.078 0.000 2.301 80 Q HA 0.745 5.096 4.340 0.019 0.000 0.267 80 Q C -1.214 174.828 176.000 0.070 0.000 1.035 80 Q CA -0.619 55.218 55.803 0.056 0.000 0.856 80 Q CB 1.049 29.816 28.738 0.049 0.000 1.337 80 Q HN 0.647 nan 8.270 nan 0.000 0.450 81 D N 0.070 120.501 120.400 0.051 0.000 2.891 81 D HA 0.490 5.142 4.640 0.019 0.000 0.332 81 D C 0.403 176.724 176.300 0.035 0.000 1.369 81 D CA 1.046 55.080 54.000 0.056 0.000 0.827 81 D CB 0.599 41.437 40.800 0.062 0.000 1.141 81 D HN 1.174 nan 8.370 nan 0.000 0.464 88 N N 3.995 122.349 118.700 -0.577 0.000 2.372 88 N HA 0.730 5.481 4.740 0.019 0.000 0.285 88 N C -1.184 173.868 175.510 -0.762 0.000 1.008 88 N CA -0.354 52.188 53.050 -0.846 0.000 0.880 88 N CB 2.773 40.198 38.487 -1.770 0.000 1.239 88 N HN 0.605 nan 8.380 nan 0.000 0.484 89 I N 1.028 121.399 120.570 -0.331 0.000 2.474 89 I HA 0.572 4.753 4.170 0.019 0.000 0.294 89 I C -0.267 175.933 176.117 0.138 0.000 1.005 89 I CA -0.911 60.364 61.300 -0.042 0.000 1.113 89 I CB 1.966 40.026 38.000 0.101 0.000 1.289 89 I HN 0.446 nan 8.210 nan 0.000 0.436 90 A N 6.119 129.100 122.820 0.268 0.000 2.768 90 A HA 0.683 5.015 4.320 0.019 0.000 0.299 90 A C -0.487 177.188 177.584 0.152 0.000 1.171 90 A CA -0.422 51.795 52.037 0.299 0.000 0.759 90 A CB 0.723 20.021 19.000 0.497 0.000 1.267 90 A HN 0.689 nan 8.150 nan 0.000 0.421 91 L N 1.351 122.594 121.223 0.034 0.000 2.313 91 L HA 0.775 5.127 4.340 0.019 0.000 0.282 91 L C 0.721 177.527 176.870 -0.107 0.000 1.092 91 L CA -0.158 54.561 54.840 -0.201 0.000 0.831 91 L CB -0.126 41.491 42.059 -0.737 0.000 1.159 91 L HN 0.755 nan 8.230 nan 0.000 0.442 100 F N 1.578 121.583 119.950 0.092 0.000 2.425 100 F HA 0.496 5.034 4.527 0.019 0.000 0.331 100 F C 0.467 176.311 175.800 0.074 0.000 1.085 100 F CA -0.994 57.056 58.000 0.084 0.000 1.028 100 F CB 1.778 40.848 39.000 0.117 0.000 1.177 100 F HN 0.554 nan 8.300 nan 0.000 0.487 101 H N 0.531 119.576 119.070 -0.041 0.000 2.744 101 H HA 0.672 5.239 4.556 0.018 0.000 0.339 101 H C -0.746 174.551 175.328 -0.052 0.000 1.004 101 H CA -0.129 55.873 56.048 -0.077 0.000 1.257 101 H CB 1.147 30.880 29.762 -0.048 0.000 1.552 101 H HN 1.008 nan 8.280 nan 0.000 0.522 102 A N 2.995 125.634 122.820 -0.302 0.000 2.587 102 A HA 0.735 5.066 4.320 0.019 0.000 0.293 102 A C -0.698 176.730 177.584 -0.259 0.000 1.087 102 A CA -0.208 51.695 52.037 -0.225 0.000 0.692 102 A CB 0.809 19.741 19.000 -0.113 0.000 1.291 102 A HN 0.917 nan 8.150 nan 0.000 0.407 103 Q N -0.226 119.468 119.800 -0.176 0.000 2.373 103 Q HA 0.483 4.835 4.340 0.019 0.000 0.255 103 Q C 0.845 176.790 176.000 -0.093 0.000 0.980 103 Q CA 0.326 56.049 55.803 -0.133 0.000 0.882 103 Q CB 0.328 29.013 28.738 -0.088 0.000 1.249 103 Q HN 1.416 nan 8.270 nan 0.000 0.438 104 V N 1.614 121.485 119.914 -0.073 0.000 2.379 104 V HA -0.154 3.978 4.120 0.019 0.000 0.245 104 V C 2.761 178.846 176.094 -0.014 0.000 1.044 104 V CA 2.164 64.440 62.300 -0.039 0.000 1.036 104 V CB -1.097 30.708 31.823 -0.030 0.000 0.664 104 V HN 1.057 nan 8.190 nan 0.000 0.453 105 A N 0.950 123.759 122.820 -0.019 0.000 1.884 105 A HA -0.212 4.119 4.320 0.019 0.000 0.219 105 A C 0.611 178.200 177.584 0.008 0.000 1.197 105 A CA 2.606 54.638 52.037 -0.008 0.000 0.637 105 A CB -2.095 16.896 19.000 -0.015 0.000 0.827 105 A HN 0.565 nan 8.150 nan 0.000 0.450 106 P HA -0.086 nan 4.420 nan 0.000 0.216 106 P C 1.541 178.875 177.300 0.058 0.000 1.153 106 P CA 0.812 63.921 63.100 0.015 0.000 0.848 106 P CB -0.183 31.506 31.700 -0.020 0.000 0.787 107 L N -0.960 120.289 121.223 0.044 0.000 2.046 107 L HA -0.162 4.190 4.340 0.019 0.000 0.208 107 L C 2.638 179.598 176.870 0.151 0.000 1.077 107 L CA 1.701 56.602 54.840 0.101 0.000 0.747 107 L CB -1.187 40.910 42.059 0.064 0.000 0.896 107 L HN 0.065 nan 8.230 nan 0.000 0.432 108 S N -0.228 115.530 115.700 0.096 0.000 2.356 108 S HA -0.242 4.239 4.470 0.019 0.000 0.223 108 S C 1.911 176.579 174.600 0.114 0.000 1.032 108 S CA 1.764 60.023 58.200 0.098 0.000 1.005 108 S CB -0.084 63.150 63.200 0.056 0.000 0.867 108 S HN 0.409 nan 8.310 nan 0.000 0.449 109 E N 0.541 120.800 120.200 0.097 0.000 2.077 109 E HA -0.137 4.224 4.350 0.019 0.000 0.193 109 E C 1.692 178.372 176.600 0.132 0.000 0.989 109 E CA 1.481 57.940 56.400 0.098 0.000 0.800 109 E CB -0.732 29.008 29.700 0.066 0.000 0.746 109 E HN 0.598 nan 8.360 nan 0.000 0.452 110 F N 0.521 120.473 119.950 0.003 0.000 2.095 110 F HA -0.126 4.414 4.527 0.022 0.000 0.298 110 F C 1.874 177.624 175.800 -0.083 0.000 1.104 110 F CA 1.519 59.499 58.000 -0.034 0.000 1.232 110 F CB -0.352 38.623 39.000 -0.042 0.000 0.987 110 F HN 0.061 nan 8.300 nan 0.000 0.475 111 L N -0.464 120.700 121.223 -0.098 0.000 2.083 111 L HA -0.257 4.094 4.340 0.019 0.000 0.209 111 L C 2.532 179.260 176.870 -0.236 0.000 1.083 111 L CA 1.826 56.500 54.840 -0.276 0.000 0.752 111 L CB -1.011 41.053 42.059 0.008 0.000 0.899 111 L HN 0.268 nan 8.230 nan 0.000 0.433 112 H N -0.038 118.981 119.070 -0.085 0.000 2.353 112 H HA -0.121 4.446 4.556 0.019 0.000 0.300 112 H C 2.449 177.705 175.328 -0.120 0.000 1.090 112 H CA 1.576 57.620 56.048 -0.008 0.000 1.327 112 H CB 0.169 29.936 29.762 0.008 0.000 1.383 112 H HN 0.032 nan 8.280 nan 0.000 0.508 113 R N -0.371 120.011 120.500 -0.197 0.000 2.091 113 R HA -0.125 4.226 4.340 0.019 0.000 0.238 113 R C 2.535 178.558 176.300 -0.461 0.000 1.136 113 R CA 1.815 57.744 56.100 -0.285 0.000 0.959 113 R CB -0.892 29.276 30.300 -0.219 0.000 0.856 113 R HN 0.651 nan 8.270 nan 0.000 0.437 114 T N -1.646 112.458 114.554 -0.751 0.000 2.788 114 T HA -0.166 4.196 4.350 0.019 0.000 0.268 114 T C 1.863 176.091 174.700 -0.786 0.000 1.044 114 T CA 1.125 62.592 62.100 -1.054 0.000 1.139 114 T CB -0.492 67.313 68.868 -1.771 0.000 0.867 114 T HN 0.159 nan 8.240 nan 0.000 0.454 115 Y N 2.049 122.055 120.300 -0.489 0.000 2.352 115 Y HA 0.138 4.699 4.550 0.020 0.000 0.292 115 Y C 2.604 178.318 175.900 -0.310 0.000 1.136 115 Y CA 0.431 58.321 58.100 -0.350 0.000 1.227 115 Y CB -0.491 37.803 38.460 -0.277 0.000 0.991 115 Y HN 0.427 nan 8.280 nan 0.000 0.545 116 E N -0.211 119.842 120.200 -0.246 0.000 2.107 116 E HA -0.138 4.224 4.350 0.019 0.000 0.191 116 E C 2.041 178.569 176.600 -0.119 0.000 0.982 116 E CA 0.943 57.226 56.400 -0.195 0.000 0.809 116 E CB -0.210 29.355 29.700 -0.224 0.000 0.756 116 E HN 0.434 nan 8.360 nan 0.000 0.459 117 L N 0.187 121.321 121.223 -0.148 0.000 2.044 117 L HA -0.033 4.319 4.340 0.019 0.000 0.205 117 L C 0.669 177.485 176.870 -0.091 0.000 1.075 117 L CA 0.636 55.419 54.840 -0.095 0.000 0.747 117 L CB 0.254 42.264 42.059 -0.082 0.000 0.903 117 L HN -0.087 nan 8.230 nan 0.000 0.435 118 V N 0.205 120.045 119.914 -0.123 0.000 2.439 118 V HA 0.299 4.431 4.120 0.019 0.000 0.277 118 V C -2.423 173.682 176.094 0.018 0.000 1.008 118 V CA -1.441 60.805 62.300 -0.090 0.000 0.846 118 V CB 1.179 32.869 31.823 -0.222 0.000 1.031 118 V HN -0.046 nan 8.190 nan 0.000 0.441 119 P HA 0.177 nan 4.420 nan 0.000 0.269 119 P C 0.076 177.448 177.300 0.120 0.000 1.215 119 P CA 0.117 63.274 63.100 0.094 0.000 0.780 119 P CB 0.613 32.334 31.700 0.035 0.000 0.898 120 A N 2.621 125.493 122.820 0.087 0.000 2.548 120 A HA 0.389 4.720 4.320 0.019 0.000 0.247 120 A C 1.528 179.145 177.584 0.055 0.000 1.067 120 A CA 0.945 53.027 52.037 0.074 0.000 0.757 120 A CB -1.527 17.409 19.000 -0.108 0.000 0.996 120 A HN 0.878 nan 8.150 nan 0.000 0.504 121 G N 1.465 110.321 108.800 0.093 0.000 2.194 121 G HA2 -0.239 3.733 3.960 0.019 0.000 0.236 121 G HA3 -0.239 3.733 3.960 0.019 0.000 0.236 121 G C 0.475 175.426 174.900 0.085 0.000 0.987 121 G CA 0.606 45.760 45.100 0.088 0.000 0.635 121 G HN 0.808 nan 8.290 nan 0.000 0.520 122 Q N -0.406 119.445 119.800 0.086 0.000 2.172 122 Q HA 0.324 4.675 4.340 0.019 0.000 0.217 122 Q C 1.570 177.662 176.000 0.153 0.000 0.832 122 Q CA 0.099 55.967 55.803 0.108 0.000 1.010 122 Q CB 0.407 29.217 28.738 0.120 0.000 1.133 122 Q HN 0.540 nan 8.270 nan 0.000 0.489 123 E N 0.153 120.383 120.200 0.049 0.000 2.153 123 E HA -0.152 4.210 4.350 0.019 0.000 0.194 123 E C 1.686 178.326 176.600 0.067 0.000 0.988 123 E CA 1.160 57.517 56.400 -0.071 0.000 0.811 123 E CB 0.051 29.318 29.700 -0.722 0.000 0.746 123 E HN 0.116 nan 8.360 nan 0.000 0.466 124 S N 1.128 116.886 115.700 0.096 0.000 2.380 124 S HA -0.216 4.266 4.470 0.019 0.000 0.229 124 S C 1.303 175.930 174.600 0.045 0.000 1.043 124 S CA 1.547 59.808 58.200 0.101 0.000 1.038 124 S CB -0.398 62.852 63.200 0.083 0.000 0.872 124 S HN 0.344 nan 8.310 nan 0.000 0.456 125 D N 0.147 120.538 120.400 -0.016 0.000 2.144 125 D HA -0.098 4.553 4.640 0.019 0.000 0.199 125 D C 1.576 177.709 176.300 -0.277 0.000 0.984 125 D CA 1.195 55.080 54.000 -0.192 0.000 0.834 125 D CB -0.350 40.253 40.800 -0.328 0.000 0.955 125 D HN 0.531 nan 8.370 nan 0.000 0.465 126 Y N 0.505 120.789 120.300 -0.026 0.000 2.337 126 Y HA -0.022 4.540 4.550 0.020 0.000 0.293 126 Y C 2.371 178.260 175.900 -0.018 0.000 1.123 126 Y CA 0.033 58.112 58.100 -0.035 0.000 1.201 126 Y CB -0.047 38.373 38.460 -0.067 0.000 1.011 126 Y HN -0.088 nan 8.280 nan 0.000 0.545 127 I N 0.219 120.864 120.570 0.126 0.000 2.252 127 I HA -0.259 3.923 4.170 0.019 0.000 0.245 127 I C 1.717 177.870 176.117 0.061 0.000 1.102 127 I CA 1.339 62.702 61.300 0.105 0.000 1.385 127 I CB -1.120 36.968 38.000 0.147 0.000 1.064 127 I HN 0.233 nan 8.210 nan 0.000 0.414 128 D N 0.941 121.359 120.400 0.030 0.000 2.116 128 D HA -0.176 4.475 4.640 0.019 0.000 0.193 128 D C 2.349 178.652 176.300 0.004 0.000 0.998 128 D CA 1.275 55.280 54.000 0.009 0.000 0.836 128 D CB -0.181 40.608 40.800 -0.017 0.000 0.951 128 D HN 0.321 nan 8.370 nan 0.000 0.449 129 I N 1.034 121.595 120.570 -0.015 0.000 2.226 129 I HA -0.245 3.937 4.170 0.019 0.000 0.245 129 I C 1.838 177.971 176.117 0.027 0.000 1.100 129 I CA 1.028 62.325 61.300 -0.006 0.000 1.374 129 I CB -0.103 37.880 38.000 -0.029 0.000 1.057 129 I HN -0.138 nan 8.210 nan 0.000 0.413 130 D N 1.006 121.430 120.400 0.040 0.000 2.123 130 D HA -0.176 4.476 4.640 0.019 0.000 0.196 130 D C 2.239 178.563 176.300 0.039 0.000 0.992 130 D CA 1.596 55.622 54.000 0.043 0.000 0.833 130 D CB -0.213 40.616 40.800 0.048 0.000 0.954 130 D HN 0.369 nan 8.370 nan 0.000 0.455 131 A N 0.698 123.540 122.820 0.037 0.000 1.930 131 A HA -0.175 4.157 4.320 0.019 0.000 0.217 131 A C 2.069 179.676 177.584 0.037 0.000 1.175 131 A CA 1.374 53.430 52.037 0.031 0.000 0.627 131 A CB -0.474 18.542 19.000 0.027 0.000 0.815 131 A HN 0.185 nan 8.150 nan 0.000 0.443 132 E N -0.281 119.949 120.200 0.051 0.000 2.110 132 E HA -0.134 4.227 4.350 0.019 0.000 0.193 132 E C 1.838 178.533 176.600 0.158 0.000 0.988 132 E CA 1.110 57.566 56.400 0.094 0.000 0.804 132 E CB -0.260 29.483 29.700 0.071 0.000 0.745 132 E HN 0.688 nan 8.360 nan 0.000 0.458 133 I N 1.002 121.632 120.570 0.100 0.000 2.142 133 I HA -0.300 3.881 4.170 0.019 0.000 0.240 133 I C 2.535 178.716 176.117 0.106 0.000 1.078 133 I CA 1.068 62.428 61.300 0.100 0.000 1.343 133 I CB -0.311 37.721 38.000 0.054 0.000 1.046 133 I HN 0.109 nan 8.210 nan 0.000 0.405 134 A N 0.400 123.256 122.820 0.060 0.000 1.902 134 A HA -0.253 4.079 4.320 0.019 0.000 0.217 134 A C 2.095 179.673 177.584 -0.011 0.000 1.181 134 A CA 1.786 53.840 52.037 0.027 0.000 0.623 134 A CB -0.715 18.293 19.000 0.014 0.000 0.818 134 A HN 0.448 nan 8.150 nan 0.000 0.443 135 E N -0.832 119.336 120.200 -0.053 0.000 2.333 135 E HA -0.172 4.189 4.350 0.019 0.000 0.200 135 E C -0.366 175.968 176.600 -0.443 0.000 1.010 135 E CA 1.058 57.321 56.400 -0.229 0.000 0.841 135 E CB -0.194 29.350 29.700 -0.261 0.000 0.757 135 E HN 0.845 nan 8.360 nan 0.000 0.508 136 H N -0.679 118.391 119.070 0.001 0.000 2.675 136 H HA 0.394 4.962 4.556 0.019 0.000 0.258 136 H C -0.578 174.751 175.328 0.001 0.000 1.271 136 H CA -0.276 55.773 56.048 0.001 0.000 1.462 136 H CB 0.419 30.180 29.762 -0.000 0.000 1.467 136 H HN -0.089 nan 8.280 nan 0.000 0.501 137 L N 0.000 121.264 121.223 0.068 0.000 2.949 137 L HA 0.000 4.351 4.340 0.019 0.000 0.249 137 L CA 0.000 54.868 54.840 0.047 0.000 0.813 137 L CB 0.000 42.075 42.059 0.027 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502