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 3mab_1_B DATA FIRST_RESID 4 DATA SEQUENCE ANLSELPNIG KVLEQDLIKA GIKTPVELKD VGSKEAFLRI WENDSSVCMS DATA SEQUENCE ELYALEGAVQ GIRWHGLDEA KKIELKKFHQ SLEGHHHH 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.594 177.584 0.017 0.000 1.274 4 A CA 0.000 52.046 52.037 0.016 0.000 0.836 4 A CB 0.000 19.010 19.000 0.017 0.000 0.831 5 N N 0.617 119.328 118.700 0.019 0.000 2.515 5 N HA 0.436 5.166 4.740 -0.017 0.000 0.279 5 N C 1.448 176.973 175.510 0.025 0.000 1.164 5 N CA -0.498 52.565 53.050 0.021 0.000 0.982 5 N CB 1.291 39.790 38.487 0.020 0.000 1.170 5 N HN 0.624 nan 8.380 nan 0.000 0.474 6 L N 0.709 121.949 121.223 0.027 0.000 2.043 6 L HA -0.243 4.086 4.340 -0.017 0.000 0.212 6 L C 2.139 179.032 176.870 0.038 0.000 1.075 6 L CA 1.433 56.293 54.840 0.034 0.000 0.752 6 L CB -0.466 41.614 42.059 0.034 0.000 0.891 6 L HN 0.600 nan 8.230 nan 0.000 0.432 7 S N -1.507 114.214 115.700 0.035 0.000 2.607 7 S HA -0.078 4.381 4.470 -0.017 0.000 0.224 7 S C 1.390 176.012 174.600 0.037 0.000 0.969 7 S CA 0.441 58.663 58.200 0.038 0.000 0.927 7 S CB -0.220 62.999 63.200 0.033 0.000 0.772 7 S HN 0.498 nan 8.310 nan 0.000 0.533 8 E N 0.573 120.793 120.200 0.033 0.000 2.474 8 E HA 0.251 4.590 4.350 -0.017 0.000 0.194 8 E C -0.044 176.577 176.600 0.035 0.000 1.041 8 E CA -0.150 56.268 56.400 0.031 0.000 0.874 8 E CB 0.071 29.785 29.700 0.024 0.000 0.914 8 E HN 0.563 nan 8.360 nan 0.000 0.498 9 L N 2.439 123.687 121.223 0.041 0.000 2.436 9 L HA 0.217 4.547 4.340 -0.017 0.000 0.265 9 L C -2.075 174.832 176.870 0.061 0.000 1.168 9 L CA -2.250 52.618 54.840 0.047 0.000 0.815 9 L CB -0.206 41.884 42.059 0.051 0.000 1.109 9 L HN -0.200 nan 8.230 nan 0.000 0.462 10 P HA 0.010 nan 4.420 nan 0.000 0.265 10 P C -0.232 177.144 177.300 0.128 0.000 1.187 10 P CA 0.212 63.363 63.100 0.085 0.000 0.766 10 P CB 0.263 32.008 31.700 0.074 0.000 0.820 11 N N -0.426 118.373 118.700 0.165 0.000 2.955 11 N HA -0.183 4.547 4.740 -0.017 0.000 0.230 11 N C -0.231 175.373 175.510 0.156 0.000 0.891 11 N CA 0.954 54.138 53.050 0.224 0.000 1.002 11 N CB -1.721 36.956 38.487 0.316 0.000 1.063 11 N HN 0.467 nan 8.380 nan 0.000 0.601 12 I N 1.933 122.571 120.570 0.114 0.000 2.281 12 I HA 0.295 4.455 4.170 -0.017 0.000 0.293 12 I C 1.488 177.649 176.117 0.074 0.000 1.085 12 I CA -0.344 61.008 61.300 0.087 0.000 1.257 12 I CB 0.803 38.847 38.000 0.072 0.000 1.430 12 I HN 0.042 nan 8.210 nan 0.000 0.489 13 G N 4.569 113.412 108.800 0.071 0.000 2.621 13 G HA2 0.107 4.057 3.960 -0.017 0.000 0.271 13 G HA3 0.107 4.057 3.960 -0.017 0.000 0.271 13 G C 0.822 175.749 174.900 0.045 0.000 1.236 13 G CA -0.440 44.695 45.100 0.058 0.000 0.958 13 G HN 0.700 nan 8.290 nan 0.000 0.512 14 K N -1.092 119.330 120.400 0.038 0.000 2.026 14 K HA -0.106 4.204 4.320 -0.017 0.000 0.208 14 K C 2.371 178.988 176.600 0.027 0.000 1.048 14 K CA 1.567 57.872 56.287 0.030 0.000 0.929 14 K CB -0.319 32.196 32.500 0.025 0.000 0.713 14 K HN 0.227 nan 8.250 nan 0.000 0.439 15 V N 1.580 121.510 119.914 0.026 0.000 2.358 15 V HA -0.216 3.894 4.120 -0.017 0.000 0.246 15 V C 2.309 178.417 176.094 0.023 0.000 1.047 15 V CA 1.309 63.622 62.300 0.021 0.000 1.035 15 V CB -0.403 31.432 31.823 0.019 0.000 0.658 15 V HN 0.355 nan 8.190 nan 0.000 0.452 16 L N 0.611 121.852 121.223 0.030 0.000 2.083 16 L HA -0.167 4.163 4.340 -0.017 0.000 0.209 16 L C 2.423 179.313 176.870 0.034 0.000 1.083 16 L CA 2.317 57.178 54.840 0.035 0.000 0.752 16 L CB -0.794 41.293 42.059 0.047 0.000 0.899 16 L HN 0.517 nan 8.230 nan 0.000 0.433 17 E N -0.912 119.309 120.200 0.035 0.000 2.058 17 E HA -0.306 4.034 4.350 -0.017 0.000 0.194 17 E C 2.078 178.693 176.600 0.024 0.000 0.997 17 E CA 1.734 58.153 56.400 0.032 0.000 0.801 17 E CB -0.188 29.530 29.700 0.031 0.000 0.746 17 E HN 0.693 nan 8.360 nan 0.000 0.450 18 Q N 0.083 119.895 119.800 0.020 0.000 2.084 18 Q HA -0.175 4.155 4.340 -0.017 0.000 0.202 18 Q C 1.927 177.933 176.000 0.011 0.000 0.978 18 Q CA 1.595 57.406 55.803 0.014 0.000 0.844 18 Q CB 0.012 28.756 28.738 0.011 0.000 0.898 18 Q HN 0.352 nan 8.270 nan 0.000 0.426 19 D N 0.553 120.959 120.400 0.011 0.000 2.144 19 D HA -0.119 4.511 4.640 -0.017 0.000 0.199 19 D C 1.923 178.228 176.300 0.009 0.000 0.984 19 D CA 0.860 54.863 54.000 0.004 0.000 0.834 19 D CB -0.119 40.681 40.800 0.001 0.000 0.955 19 D HN 0.199 nan 8.370 nan 0.000 0.465 20 L N 0.417 121.652 121.223 0.019 0.000 2.017 20 L HA -0.147 4.183 4.340 -0.017 0.000 0.208 20 L C 2.541 179.423 176.870 0.020 0.000 1.073 20 L CA 0.820 55.675 54.840 0.025 0.000 0.745 20 L CB -0.294 41.785 42.059 0.034 0.000 0.894 20 L HN 0.008 nan 8.230 nan 0.000 0.432 21 I N -0.358 120.222 120.570 0.018 0.000 2.226 21 I HA -0.321 3.839 4.170 -0.017 0.000 0.245 21 I C 2.516 178.639 176.117 0.011 0.000 1.100 21 I CA 1.413 62.721 61.300 0.015 0.000 1.374 21 I CB -0.306 37.702 38.000 0.014 0.000 1.057 21 I HN 0.207 nan 8.210 nan 0.000 0.413 22 K N 0.787 121.191 120.400 0.007 0.000 2.152 22 K HA -0.127 4.183 4.320 -0.017 0.000 0.206 22 K C 1.880 178.482 176.600 0.003 0.000 1.048 22 K CA 1.470 57.758 56.287 0.002 0.000 0.933 22 K CB -0.216 32.283 32.500 -0.003 0.000 0.721 22 K HN 0.323 nan 8.250 nan 0.000 0.447 23 A N 0.250 123.074 122.820 0.007 0.000 2.259 23 A HA 0.206 4.516 4.320 -0.017 0.000 0.208 23 A C 1.239 178.833 177.584 0.017 0.000 1.201 23 A CA 0.750 52.794 52.037 0.011 0.000 0.824 23 A CB -0.269 18.740 19.000 0.014 0.000 0.838 23 A HN 0.419 nan 8.150 nan 0.000 0.485 24 G N -1.004 107.805 108.800 0.015 0.000 2.141 24 G HA2 -0.202 3.748 3.960 -0.017 0.000 0.242 24 G HA3 -0.202 3.748 3.960 -0.017 0.000 0.242 24 G C 0.003 174.915 174.900 0.020 0.000 0.982 24 G CA 0.205 45.315 45.100 0.017 0.000 0.662 24 G HN 0.498 nan 8.290 nan 0.000 0.527 25 I N 0.645 121.229 120.570 0.023 0.000 2.371 25 I HA 0.333 4.493 4.170 -0.017 0.000 0.282 25 I C 1.022 177.153 176.117 0.024 0.000 1.031 25 I CA -0.583 60.733 61.300 0.026 0.000 1.180 25 I CB 1.266 39.286 38.000 0.033 0.000 1.336 25 I HN 0.015 nan 8.210 nan 0.000 0.467 26 K N 3.037 123.450 120.400 0.021 0.000 2.355 26 K HA 0.181 4.490 4.320 -0.017 0.000 0.198 26 K C 0.405 177.017 176.600 0.020 0.000 1.039 26 K CA 0.240 56.539 56.287 0.019 0.000 1.075 26 K CB 0.783 33.293 32.500 0.016 0.000 0.870 26 K HN 0.695 nan 8.250 nan 0.000 0.540 27 T N -3.054 111.513 114.554 0.022 0.000 2.864 27 T HA 0.270 4.610 4.350 -0.017 0.000 0.299 27 T C -2.657 172.057 174.700 0.024 0.000 1.166 27 T CA -1.860 60.253 62.100 0.021 0.000 1.007 27 T CB 2.191 71.070 68.868 0.018 0.000 1.219 27 T HN -0.361 nan 8.240 nan 0.000 0.506 28 P HA -0.097 nan 4.420 nan 0.000 0.216 28 P C 1.959 179.274 177.300 0.023 0.000 1.150 28 P CA 1.361 64.477 63.100 0.026 0.000 0.837 28 P CB -0.292 31.422 31.700 0.024 0.000 0.786 29 V N -1.804 118.121 119.914 0.020 0.000 2.343 29 V HA -0.236 3.874 4.120 -0.017 0.000 0.247 29 V C 1.982 178.087 176.094 0.018 0.000 1.051 29 V CA 1.770 64.080 62.300 0.017 0.000 1.036 29 V CB -1.674 30.158 31.823 0.014 0.000 0.654 29 V HN 0.074 nan 8.190 nan 0.000 0.451 30 E N 0.424 120.635 120.200 0.020 0.000 2.110 30 E HA -0.160 4.180 4.350 -0.017 0.000 0.193 30 E C 2.080 178.695 176.600 0.025 0.000 0.988 30 E CA 1.466 57.879 56.400 0.021 0.000 0.804 30 E CB -0.262 29.451 29.700 0.021 0.000 0.745 30 E HN 0.569 nan 8.360 nan 0.000 0.458 31 L N 1.755 122.995 121.223 0.029 0.000 2.017 31 L HA -0.187 4.142 4.340 -0.017 0.000 0.208 31 L C 2.215 179.103 176.870 0.030 0.000 1.073 31 L CA 1.903 56.764 54.840 0.034 0.000 0.745 31 L CB -0.311 41.773 42.059 0.041 0.000 0.894 31 L HN -0.104 nan 8.230 nan 0.000 0.432 32 K N -0.796 119.620 120.400 0.026 0.000 2.057 32 K HA -0.211 4.099 4.320 -0.017 0.000 0.207 32 K C 1.765 178.375 176.600 0.016 0.000 1.049 32 K CA 1.825 58.124 56.287 0.020 0.000 0.931 32 K CB -0.197 32.314 32.500 0.018 0.000 0.714 32 K HN 0.373 nan 8.250 nan 0.000 0.440 33 D N 0.167 120.577 120.400 0.016 0.000 2.123 33 D HA -0.154 4.476 4.640 -0.017 0.000 0.196 33 D C 1.852 178.160 176.300 0.013 0.000 0.992 33 D CA 1.703 55.711 54.000 0.013 0.000 0.833 33 D CB -0.020 40.788 40.800 0.014 0.000 0.954 33 D HN 0.307 nan 8.370 nan 0.000 0.455 34 V N -3.059 116.866 119.914 0.018 0.000 2.992 34 V HA 0.394 4.504 4.120 -0.017 0.000 0.250 34 V C 1.155 177.256 176.094 0.012 0.000 1.090 34 V CA 0.836 63.147 62.300 0.018 0.000 1.101 34 V CB -0.500 31.340 31.823 0.028 0.000 0.743 34 V HN 0.255 nan 8.190 nan 0.000 0.468 35 G N 0.918 109.727 108.800 0.015 0.000 2.781 35 G HA2 -0.179 3.771 3.960 -0.017 0.000 0.683 35 G HA3 -0.179 3.771 3.960 -0.017 0.000 0.683 35 G C 0.548 175.459 174.900 0.018 0.000 1.390 35 G CA 0.532 45.636 45.100 0.006 0.000 0.850 35 G HN 1.436 nan 8.290 nan 0.000 0.557 36 S N -0.324 115.382 115.700 0.010 0.000 2.387 36 S HA -0.037 4.423 4.470 -0.017 0.000 0.226 36 S C 1.993 176.625 174.600 0.053 0.000 1.026 36 S CA 1.773 59.999 58.200 0.043 0.000 0.972 36 S CB -0.146 63.075 63.200 0.036 0.000 0.814 36 S HN 0.815 nan 8.310 nan 0.000 0.477 37 K N 1.179 121.532 120.400 -0.077 0.000 2.025 37 K HA -0.066 4.244 4.320 -0.017 0.000 0.207 37 K C 2.441 179.074 176.600 0.056 0.000 1.049 37 K CA 1.485 57.660 56.287 -0.186 0.000 0.933 37 K CB -0.216 31.873 32.500 -0.685 0.000 0.714 37 K HN 0.609 nan 8.250 nan 0.000 0.438 38 E N 0.869 121.084 120.200 0.024 0.000 2.077 38 E HA -0.192 4.148 4.350 -0.017 0.000 0.193 38 E C 1.962 178.638 176.600 0.127 0.000 0.989 38 E CA 1.065 57.515 56.400 0.083 0.000 0.800 38 E CB -0.038 29.689 29.700 0.045 0.000 0.746 38 E HN 0.302 nan 8.360 nan 0.000 0.452 39 A N 0.613 123.503 122.820 0.118 0.000 1.902 39 A HA -0.184 4.126 4.320 -0.017 0.000 0.217 39 A C 2.030 179.711 177.584 0.161 0.000 1.181 39 A CA 1.377 53.485 52.037 0.119 0.000 0.623 39 A CB -0.957 18.105 19.000 0.103 0.000 0.818 39 A HN 0.530 nan 8.150 nan 0.000 0.443 40 F N 0.506 120.515 119.950 0.098 0.000 2.095 40 F HA -0.160 4.356 4.527 -0.018 0.000 0.298 40 F C 1.942 177.853 175.800 0.186 0.000 1.104 40 F CA 1.793 59.872 58.000 0.132 0.000 1.232 40 F CB -0.239 38.849 39.000 0.145 0.000 0.987 40 F HN 0.146 nan 8.300 nan 0.000 0.475 41 L N -0.099 121.309 121.223 0.308 0.000 2.042 41 L HA -0.237 4.093 4.340 -0.017 0.000 0.210 41 L C 2.641 179.631 176.870 0.200 0.000 1.076 41 L CA 1.529 56.536 54.840 0.278 0.000 0.749 41 L CB -0.587 41.654 42.059 0.304 0.000 0.893 41 L HN 0.083 nan 8.230 nan 0.000 0.432 42 R N 0.183 120.759 120.500 0.126 0.000 2.081 42 R HA -0.157 4.173 4.340 -0.017 0.000 0.235 42 R C 2.299 178.617 176.300 0.030 0.000 1.131 42 R CA 1.814 57.961 56.100 0.078 0.000 0.960 42 R CB -0.450 29.888 30.300 0.063 0.000 0.856 42 R HN 0.497 nan 8.270 nan 0.000 0.436 43 I N -3.029 117.531 120.570 -0.018 0.000 2.353 43 I HA -0.093 4.067 4.170 -0.017 0.000 0.248 43 I C 2.126 178.194 176.117 -0.081 0.000 1.119 43 I CA 1.035 62.296 61.300 -0.065 0.000 1.417 43 I CB -0.466 37.484 38.000 -0.083 0.000 1.078 43 I HN 0.159 nan 8.210 nan 0.000 0.421 44 W N 2.602 123.670 121.300 -0.388 0.000 2.402 44 W HA -0.146 4.504 4.660 -0.017 0.000 0.286 44 W C 2.464 178.882 176.519 -0.167 0.000 1.221 44 W CA 1.830 58.962 57.345 -0.356 0.000 1.257 44 W CB -0.014 29.137 29.460 -0.516 0.000 1.120 44 W HN 0.294 nan 8.180 nan 0.000 0.551 45 E N 0.054 120.262 120.200 0.012 0.000 2.118 45 E HA -0.268 4.072 4.350 -0.017 0.000 0.195 45 E C 1.621 178.115 176.600 -0.176 0.000 0.992 45 E CA 1.612 57.936 56.400 -0.126 0.000 0.804 45 E CB -0.316 29.394 29.700 0.017 0.000 0.741 45 E HN 0.199 nan 8.360 nan 0.000 0.458 46 N N 0.399 119.028 118.700 -0.119 0.000 2.446 46 N HA -0.038 4.691 4.740 -0.017 0.000 0.179 46 N C -0.527 174.905 175.510 -0.131 0.000 1.054 46 N CA 0.807 53.795 53.050 -0.104 0.000 0.905 46 N CB 0.490 38.940 38.487 -0.062 0.000 0.973 46 N HN 0.127 nan 8.380 nan 0.000 0.448 47 D N -1.146 119.149 120.400 -0.175 0.000 2.362 47 D HA 0.033 4.663 4.640 -0.017 0.000 0.228 47 D C 0.144 176.316 176.300 -0.214 0.000 1.326 47 D CA -0.182 53.724 54.000 -0.158 0.000 0.927 47 D CB 0.070 40.816 40.800 -0.089 0.000 1.501 47 D HN -0.048 nan 8.370 nan 0.000 0.519 48 S N 0.882 116.381 115.700 -0.335 0.000 2.603 48 S HA -0.094 4.366 4.470 -0.017 0.000 0.229 48 S C 1.652 176.223 174.600 -0.049 0.000 0.972 48 S CA 0.887 58.791 58.200 -0.493 0.000 0.935 48 S CB -0.219 62.581 63.200 -0.665 0.000 0.769 48 S HN 0.331 nan 8.310 nan 0.000 0.536 49 S N 1.498 117.186 115.700 -0.020 0.000 2.515 49 S HA 0.066 4.526 4.470 -0.017 0.000 0.231 49 S C 0.856 175.524 174.600 0.115 0.000 0.987 49 S CA 0.131 58.365 58.200 0.057 0.000 0.936 49 S CB -1.194 62.014 63.200 0.014 0.000 0.766 49 S HN 0.783 nan 8.310 nan 0.000 0.528 50 V N 1.108 121.092 119.914 0.117 0.000 2.763 50 V HA 0.533 4.643 4.120 -0.017 0.000 0.306 50 V C 0.578 176.881 176.094 0.349 0.000 1.059 50 V CA -1.007 61.377 62.300 0.140 0.000 1.138 50 V CB -0.576 31.242 31.823 -0.008 0.000 0.940 50 V HN 0.797 nan 8.190 nan 0.000 0.489 51 C N 3.463 122.941 119.300 0.296 0.000 3.221 51 C HA 0.648 5.097 4.460 -0.017 0.000 0.371 51 C C 1.193 176.021 174.990 -0.269 0.000 2.951 51 C CA -0.018 59.092 59.018 0.153 0.000 1.273 51 C CB 0.807 28.577 27.740 0.050 0.000 3.371 51 C HN 0.862 nan 8.230 nan 0.000 0.457 52 M N 2.330 121.512 119.600 -0.695 0.000 2.117 52 M HA -0.022 4.448 4.480 -0.017 0.000 0.262 52 M C 2.247 178.099 176.300 -0.748 0.000 1.065 52 M CA 2.464 57.195 55.300 -0.948 0.000 1.114 52 M CB -1.101 30.958 32.600 -0.901 0.000 1.361 52 M HN 0.813 nan 8.290 nan 0.000 0.408 53 S N 0.262 115.647 115.700 -0.525 0.000 2.372 53 S HA -0.232 4.228 4.470 -0.017 0.000 0.227 53 S C 1.816 176.224 174.600 -0.322 0.000 1.044 53 S CA 1.930 59.850 58.200 -0.467 0.000 1.050 53 S CB -0.555 62.455 63.200 -0.317 0.000 0.901 53 S HN 0.554 nan 8.310 nan 0.000 0.447 54 E N 0.652 120.770 120.200 -0.136 0.000 2.106 54 E HA -0.037 4.303 4.350 -0.017 0.000 0.192 54 E C 2.009 178.646 176.600 0.063 0.000 0.984 54 E CA 0.451 56.868 56.400 0.028 0.000 0.806 54 E CB -0.295 29.512 29.700 0.179 0.000 0.750 54 E HN 0.279 nan 8.360 nan 0.000 0.458 55 L N -0.219 120.959 121.223 -0.075 0.000 2.017 55 L HA -0.181 4.149 4.340 -0.017 0.000 0.208 55 L C 1.760 178.610 176.870 -0.033 0.000 1.073 55 L CA 1.758 56.496 54.840 -0.169 0.000 0.745 55 L CB -0.627 41.039 42.059 -0.655 0.000 0.894 55 L HN 0.156 nan 8.230 nan 0.000 0.432 56 Y N 0.161 120.329 120.300 -0.219 0.000 2.165 56 Y HA -0.211 4.330 4.550 -0.015 0.000 0.286 56 Y C 2.661 178.535 175.900 -0.044 0.000 1.155 56 Y CA 0.884 58.888 58.100 -0.159 0.000 1.164 56 Y CB -1.558 36.688 38.460 -0.358 0.000 0.978 56 Y HN 0.325 nan 8.280 nan 0.000 0.513 57 A N -0.027 122.823 122.820 0.050 0.000 1.908 57 A HA -0.173 4.137 4.320 -0.017 0.000 0.218 57 A C 2.437 180.106 177.584 0.142 0.000 1.181 57 A CA 1.721 53.831 52.037 0.123 0.000 0.627 57 A CB -1.129 17.906 19.000 0.059 0.000 0.818 57 A HN 0.454 nan 8.150 nan 0.000 0.445 58 L N -1.163 120.131 121.223 0.118 0.000 2.056 58 L HA -0.168 4.162 4.340 -0.017 0.000 0.207 58 L C 2.677 179.608 176.870 0.101 0.000 1.078 58 L CA 1.693 56.601 54.840 0.113 0.000 0.749 58 L CB -0.437 41.701 42.059 0.132 0.000 0.901 58 L HN 0.462 nan 8.230 nan 0.000 0.433 59 E N 0.578 120.841 120.200 0.104 0.000 2.072 59 E HA -0.142 4.198 4.350 -0.017 0.000 0.191 59 E C 2.109 178.763 176.600 0.090 0.000 0.985 59 E CA 1.407 57.857 56.400 0.083 0.000 0.801 59 E CB -0.375 29.375 29.700 0.083 0.000 0.750 59 E HN 0.313 nan 8.360 nan 0.000 0.452 60 G N 0.335 109.214 108.800 0.133 0.000 2.418 60 G HA2 -0.248 3.702 3.960 -0.017 0.000 0.217 60 G HA3 -0.248 3.702 3.960 -0.017 0.000 0.217 60 G C 1.715 176.677 174.900 0.103 0.000 1.158 60 G CA 1.148 46.328 45.100 0.132 0.000 0.771 60 G HN 0.450 nan 8.290 nan 0.000 0.545 61 A N 0.235 123.121 122.820 0.109 0.000 1.883 61 A HA 0.013 4.323 4.320 -0.017 0.000 0.217 61 A C 2.615 180.235 177.584 0.060 0.000 1.186 61 A CA 1.962 54.049 52.037 0.083 0.000 0.624 61 A CB -0.769 18.282 19.000 0.085 0.000 0.822 61 A HN 0.280 nan 8.150 nan 0.000 0.444 62 V N 0.019 119.967 119.914 0.057 0.000 2.332 62 V HA -0.305 3.805 4.120 -0.017 0.000 0.248 62 V C 2.463 178.576 176.094 0.032 0.000 1.055 62 V CA 2.255 64.578 62.300 0.040 0.000 1.038 62 V CB -0.819 31.025 31.823 0.035 0.000 0.651 62 V HN 0.655 nan 8.190 nan 0.000 0.450 63 Q N -0.452 119.369 119.800 0.035 0.000 2.451 63 Q HA 0.167 4.497 4.340 -0.017 0.000 0.206 63 Q C 1.568 177.582 176.000 0.023 0.000 0.947 63 Q CA 0.601 56.418 55.803 0.024 0.000 0.937 63 Q CB 0.314 29.066 28.738 0.022 0.000 1.025 63 Q HN 0.771 nan 8.270 nan 0.000 0.511 64 G N 2.312 111.131 108.800 0.030 0.000 2.198 64 G HA2 -0.258 3.692 3.960 -0.017 0.000 0.257 64 G HA3 -0.258 3.692 3.960 -0.017 0.000 0.257 64 G C 0.057 174.969 174.900 0.021 0.000 1.042 64 G CA 0.693 45.809 45.100 0.026 0.000 0.791 64 G HN 0.479 nan 8.290 nan 0.000 0.502 65 I N -3.434 117.154 120.570 0.031 0.000 2.865 65 I HA 0.764 4.924 4.170 -0.017 0.000 0.302 65 I C 0.407 176.547 176.117 0.039 0.000 1.140 65 I CA -1.981 59.330 61.300 0.018 0.000 1.021 65 I CB 1.629 39.629 38.000 0.001 0.000 1.233 65 I HN 0.240 nan 8.210 nan 0.000 0.427 66 R N 4.416 124.920 120.500 0.008 0.000 2.640 66 R HA 0.037 4.367 4.340 -0.017 0.000 0.270 66 R C 0.794 177.099 176.300 0.007 0.000 1.024 66 R CA -0.148 55.965 56.100 0.021 0.000 1.085 66 R CB 0.478 30.739 30.300 -0.064 0.000 0.963 66 R HN 1.026 nan 8.270 nan 0.000 0.426 67 W N 3.098 124.463 121.300 0.109 0.000 2.392 67 W HA -0.177 4.478 4.660 -0.008 0.000 0.279 67 W C 0.403 176.858 176.519 -0.106 0.000 1.225 67 W CA 0.785 58.102 57.345 -0.048 0.000 1.233 67 W CB -1.013 28.393 29.460 -0.091 0.000 1.122 67 W HN 0.707 nan 8.180 nan 0.000 0.561 68 H N 1.093 119.561 119.070 -1.004 0.000 2.457 68 H HA -0.011 4.538 4.556 -0.011 0.000 0.297 68 H C 2.614 177.716 175.328 -0.376 0.000 1.092 68 H CA 1.993 57.491 56.048 -0.917 0.000 1.309 68 H CB -1.078 28.145 29.762 -0.899 0.000 1.382 68 H HN 0.289 nan 8.280 nan 0.000 0.535 69 G N 0.043 108.764 108.800 -0.133 0.000 2.985 69 G HA2 0.106 4.056 3.960 -0.017 0.000 0.209 69 G HA3 0.106 4.056 3.960 -0.017 0.000 0.209 69 G C 0.302 175.162 174.900 -0.066 0.000 1.165 69 G CA -0.310 44.737 45.100 -0.090 0.000 0.776 69 G HN 0.179 nan 8.290 nan 0.000 0.541 70 L N 1.917 123.100 121.223 -0.067 0.000 2.514 70 L HA 0.129 4.459 4.340 -0.017 0.000 0.280 70 L C 0.507 177.338 176.870 -0.065 0.000 1.223 70 L CA -0.530 54.273 54.840 -0.062 0.000 0.864 70 L CB 0.412 42.414 42.059 -0.094 0.000 1.118 70 L HN 0.380 nan 8.230 nan 0.000 0.494 71 D N 0.556 120.930 120.400 -0.044 0.000 2.400 71 D HA -0.072 4.558 4.640 -0.017 0.000 0.238 71 D C 0.764 177.042 176.300 -0.036 0.000 1.157 71 D CA -0.451 53.528 54.000 -0.035 0.000 0.889 71 D CB 0.771 41.557 40.800 -0.023 0.000 1.199 71 D HN 0.516 nan 8.370 nan 0.000 0.436 72 E N 1.212 121.396 120.200 -0.026 0.000 2.110 72 E HA -0.181 4.159 4.350 -0.017 0.000 0.193 72 E C 2.035 178.632 176.600 -0.005 0.000 0.988 72 E CA 1.630 58.020 56.400 -0.017 0.000 0.804 72 E CB -0.558 29.137 29.700 -0.009 0.000 0.745 72 E HN 0.594 nan 8.360 nan 0.000 0.458 73 A N 0.523 123.340 122.820 -0.005 0.000 1.902 73 A HA -0.204 4.106 4.320 -0.017 0.000 0.217 73 A C 2.126 179.715 177.584 0.007 0.000 1.181 73 A CA 2.029 54.067 52.037 0.001 0.000 0.623 73 A CB -0.532 18.466 19.000 -0.002 0.000 0.818 73 A HN 0.161 nan 8.150 nan 0.000 0.443 74 K N 0.335 120.735 120.400 0.001 0.000 2.057 74 K HA -0.062 4.248 4.320 -0.017 0.000 0.206 74 K C 1.874 178.496 176.600 0.037 0.000 1.050 74 K CA 1.847 58.139 56.287 0.009 0.000 0.935 74 K CB -0.278 32.220 32.500 -0.003 0.000 0.715 74 K HN 0.482 nan 8.250 nan 0.000 0.439 75 K N 0.029 120.437 120.400 0.014 0.000 2.057 75 K HA -0.087 4.223 4.320 -0.017 0.000 0.207 75 K C 2.135 178.833 176.600 0.164 0.000 1.049 75 K CA 1.738 58.072 56.287 0.077 0.000 0.931 75 K CB -0.247 32.218 32.500 -0.058 0.000 0.714 75 K HN 0.157 nan 8.250 nan 0.000 0.440 76 I N 1.111 121.731 120.570 0.082 0.000 2.252 76 I HA -0.259 3.901 4.170 -0.017 0.000 0.245 76 I C 2.647 178.801 176.117 0.062 0.000 1.102 76 I CA 1.156 62.495 61.300 0.067 0.000 1.385 76 I CB -0.214 37.808 38.000 0.036 0.000 1.064 76 I HN 0.278 nan 8.210 nan 0.000 0.414 77 E N 1.417 121.649 120.200 0.053 0.000 2.085 77 E HA -0.235 4.104 4.350 -0.017 0.000 0.194 77 E C 2.326 178.967 176.600 0.069 0.000 0.994 77 E CA 1.342 57.769 56.400 0.045 0.000 0.801 77 E CB -0.022 29.689 29.700 0.019 0.000 0.743 77 E HN 0.476 nan 8.360 nan 0.000 0.453 78 L N 0.509 121.786 121.223 0.090 0.000 2.072 78 L HA -0.119 4.211 4.340 -0.017 0.000 0.205 78 L C 2.830 179.738 176.870 0.062 0.000 1.079 78 L CA 1.176 56.072 54.840 0.094 0.000 0.752 78 L CB -0.387 41.751 42.059 0.132 0.000 0.906 78 L HN 0.100 nan 8.230 nan 0.000 0.436 79 K N 0.201 120.629 120.400 0.047 0.000 2.057 79 K HA -0.192 4.117 4.320 -0.017 0.000 0.207 79 K C 2.206 178.809 176.600 0.005 0.000 1.049 79 K CA 1.153 57.433 56.287 -0.012 0.000 0.931 79 K CB 0.183 32.691 32.500 0.014 0.000 0.714 79 K HN 0.020 nan 8.250 nan 0.000 0.440 80 K N 0.399 120.819 120.400 0.035 0.000 2.057 80 K HA -0.163 4.147 4.320 -0.017 0.000 0.207 80 K C 1.931 178.536 176.600 0.009 0.000 1.049 80 K CA 1.235 57.537 56.287 0.026 0.000 0.931 80 K CB -0.673 31.860 32.500 0.054 0.000 0.714 80 K HN 0.220 nan 8.250 nan 0.000 0.440 81 F N 1.739 121.626 119.950 -0.106 0.000 2.102 81 F HA -0.232 4.285 4.527 -0.017 0.000 0.298 81 F C 2.505 178.176 175.800 -0.214 0.000 1.105 81 F CA 1.799 59.706 58.000 -0.155 0.000 1.239 81 F CB -0.520 38.396 39.000 -0.140 0.000 0.991 81 F HN 0.267 nan 8.300 nan 0.000 0.474 82 H N 0.121 118.908 119.070 -0.471 0.000 2.357 82 H HA -0.142 4.405 4.556 -0.016 0.000 0.301 82 H C 2.109 177.183 175.328 -0.424 0.000 1.082 82 H CA 2.054 57.730 56.048 -0.621 0.000 1.342 82 H CB -0.154 29.307 29.762 -0.502 0.000 1.389 82 H HN 0.438 nan 8.280 nan 0.000 0.511 83 Q N 0.119 119.750 119.800 -0.281 0.000 2.096 83 Q HA -0.113 4.217 4.340 -0.017 0.000 0.204 83 Q C 2.609 178.450 176.000 -0.265 0.000 0.982 83 Q CA 1.893 57.572 55.803 -0.207 0.000 0.850 83 Q CB 0.097 28.782 28.738 -0.089 0.000 0.901 83 Q HN 0.355 nan 8.270 nan 0.000 0.422 84 S N 0.841 116.305 115.700 -0.394 0.000 2.382 84 S HA -0.101 4.359 4.470 -0.017 0.000 0.228 84 S C 1.893 176.191 174.600 -0.503 0.000 1.027 84 S CA 0.867 58.683 58.200 -0.640 0.000 0.991 84 S CB -0.177 62.551 63.200 -0.787 0.000 0.823 84 S HN 0.285 nan 8.310 nan 0.000 0.469 85 L N 1.013 121.877 121.223 -0.599 0.000 2.141 85 L HA -0.012 4.318 4.340 -0.017 0.000 0.209 85 L C 1.816 178.513 176.870 -0.288 0.000 1.094 85 L CA 0.980 55.470 54.840 -0.583 0.000 0.763 85 L CB -0.231 41.174 42.059 -1.090 0.000 0.908 85 L HN 0.215 nan 8.230 nan 0.000 0.437 86 E N 0.005 120.023 120.200 -0.303 0.000 2.419 86 E HA 0.137 4.476 4.350 -0.017 0.000 0.190 86 E C 0.954 177.550 176.600 -0.006 0.000 1.040 86 E CA 0.531 56.882 56.400 -0.082 0.000 0.900 86 E CB 0.546 30.142 29.700 -0.173 0.000 1.054 86 E HN 0.435 nan 8.360 nan 0.000 0.462 87 G N 1.900 110.648 108.800 -0.086 0.000 2.140 87 G HA2 -0.195 3.755 3.960 -0.017 0.000 0.211 87 G HA3 -0.195 3.755 3.960 -0.017 0.000 0.211 87 G C 0.038 174.639 174.900 -0.498 0.000 1.013 87 G CA -0.359 44.616 45.100 -0.208 0.000 0.705 87 G HN 0.386 nan 8.290 nan 0.000 0.508 88 H N -0.074 118.988 119.070 -0.013 0.000 2.439 88 H HA 0.273 4.819 4.556 -0.017 0.000 0.230 88 H C 0.355 175.659 175.328 -0.040 0.000 1.420 88 H CA -0.666 55.374 56.048 -0.013 0.000 1.305 88 H CB 0.166 29.891 29.762 -0.062 0.000 1.667 88 H HN 0.520 nan 8.280 nan 0.000 0.515 89 H N 1.007 120.087 119.070 0.017 0.000 2.852 89 H HA -0.009 4.537 4.556 -0.016 0.000 0.362 89 H C 0.914 176.265 175.328 0.038 0.000 1.122 89 H CA 0.340 56.382 56.048 -0.011 0.000 1.419 89 H CB 0.517 30.235 29.762 -0.074 0.000 1.401 89 H HN 0.597 nan 8.280 nan 0.000 0.609 90 H N 0.310 119.472 119.070 0.154 0.000 2.852 90 H HA 0.126 4.672 4.556 -0.017 0.000 0.362 90 H C -0.372 175.111 175.328 0.258 0.000 1.122 90 H CA 0.050 56.156 56.048 0.098 0.000 1.419 90 H CB 0.288 30.089 29.762 0.066 0.000 1.401 90 H HN 0.665 nan 8.280 nan 0.000 0.609 91 H N 0.000 119.224 119.070 0.256 0.000 2.539 91 H HA 0.000 4.546 4.556 -0.017 0.000 0.296 91 H CA 0.000 56.142 56.048 0.156 0.000 1.023 91 H CB 0.000 29.817 29.762 0.091 0.000 1.292 91 H HN 0.000 nan 8.280 nan 0.000 0.496