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_A DATA FIRST_RESID 3 DATA SEQUENCE LANLSELPNI GKVLEQDLIK AGIKTPVELK DVGSKEAFLR IWENDSSVCM DATA SEQUENCE SELYALEGAV QGIRWHGLDE AKKIELKKFH QSLEG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.877 176.870 0.011 0.000 1.165 3 L CA 0.000 54.846 54.840 0.010 0.000 0.813 3 L CB 0.000 42.066 42.059 0.011 0.000 0.961 4 A N 1.172 124.000 122.820 0.013 0.000 2.448 4 A HA 0.403 4.808 4.320 0.142 0.000 0.239 4 A C -0.082 177.512 177.584 0.016 0.000 1.080 4 A CA -0.116 51.929 52.037 0.014 0.000 0.779 4 A CB -0.040 18.970 19.000 0.016 0.000 1.026 4 A HN 0.693 nan 8.150 nan 0.000 0.499 5 N N 0.265 118.975 118.700 0.017 0.000 2.508 5 N HA 0.167 4.992 4.740 0.142 0.000 0.264 5 N C 1.316 176.840 175.510 0.023 0.000 1.216 5 N CA -0.253 52.809 53.050 0.019 0.000 0.943 5 N CB 0.785 39.283 38.487 0.018 0.000 1.113 5 N HN 0.590 nan 8.380 nan 0.000 0.447 6 L N 0.798 122.036 121.223 0.025 0.000 2.043 6 L HA -0.252 4.173 4.340 0.142 0.000 0.212 6 L C 2.150 179.042 176.870 0.036 0.000 1.075 6 L CA 1.457 56.316 54.840 0.032 0.000 0.752 6 L CB -0.506 41.573 42.059 0.033 0.000 0.891 6 L HN 0.612 nan 8.230 nan 0.000 0.432 7 S N -1.283 114.437 115.700 0.033 0.000 2.547 7 S HA -0.125 4.430 4.470 0.142 0.000 0.235 7 S C 1.428 176.048 174.600 0.034 0.000 0.980 7 S CA 0.734 58.956 58.200 0.036 0.000 0.941 7 S CB -0.314 62.904 63.200 0.031 0.000 0.763 7 S HN 0.523 nan 8.310 nan 0.000 0.532 8 E N 0.586 120.804 120.200 0.030 0.000 2.442 8 E HA 0.231 4.666 4.350 0.142 0.000 0.195 8 E C 0.059 176.677 176.600 0.030 0.000 1.030 8 E CA -0.150 56.265 56.400 0.026 0.000 0.869 8 E CB 0.005 29.717 29.700 0.020 0.000 0.857 8 E HN 0.554 nan 8.360 nan 0.000 0.505 9 L N 2.502 123.748 121.223 0.037 0.000 2.452 9 L HA 0.160 4.585 4.340 0.142 0.000 0.267 9 L C -2.129 174.773 176.870 0.054 0.000 1.188 9 L CA -2.110 52.756 54.840 0.043 0.000 0.821 9 L CB -0.253 41.835 42.059 0.048 0.000 1.102 9 L HN -0.238 nan 8.230 nan 0.000 0.470 10 P HA 0.006 nan 4.420 nan 0.000 0.264 10 P C -0.204 177.163 177.300 0.113 0.000 1.183 10 P CA 0.299 63.440 63.100 0.069 0.000 0.763 10 P CB 0.279 32.016 31.700 0.060 0.000 0.807 11 N N -0.277 118.503 118.700 0.135 0.000 2.955 11 N HA -0.139 4.686 4.740 0.142 0.000 0.230 11 N C -0.368 175.244 175.510 0.169 0.000 0.891 11 N CA 0.921 54.097 53.050 0.210 0.000 1.002 11 N CB -1.285 37.404 38.487 0.335 0.000 1.063 11 N HN 0.360 nan 8.380 nan 0.000 0.601 12 I N 1.623 122.263 120.570 0.117 0.000 2.312 12 I HA 0.433 4.688 4.170 0.142 0.000 0.290 12 I C 1.474 177.638 176.117 0.077 0.000 1.008 12 I CA -0.302 61.055 61.300 0.095 0.000 1.226 12 I CB 0.649 38.694 38.000 0.076 0.000 1.371 12 I HN 0.035 nan 8.210 nan 0.000 0.468 13 G N 4.933 113.778 108.800 0.076 0.000 2.568 13 G HA2 0.353 4.398 3.960 0.142 0.000 0.293 13 G HA3 0.353 4.398 3.960 0.142 0.000 0.293 13 G C 0.749 175.678 174.900 0.048 0.000 1.347 13 G CA -0.265 44.871 45.100 0.060 0.000 1.039 13 G HN 0.396 nan 8.290 nan 0.000 0.523 14 K N -0.717 119.707 120.400 0.039 0.000 2.063 14 K HA -0.085 4.320 4.320 0.142 0.000 0.208 14 K C 2.395 179.014 176.600 0.031 0.000 1.048 14 K CA 0.864 57.170 56.287 0.032 0.000 0.928 14 K CB -0.959 31.557 32.500 0.026 0.000 0.713 14 K HN 0.207 nan 8.250 nan 0.000 0.442 15 V N 0.463 120.398 119.914 0.034 0.000 2.453 15 V HA -0.129 4.076 4.120 0.142 0.000 0.247 15 V C 1.964 178.077 176.094 0.032 0.000 1.048 15 V CA 1.097 63.415 62.300 0.029 0.000 1.049 15 V CB -0.195 31.645 31.823 0.028 0.000 0.672 15 V HN 0.171 nan 8.190 nan 0.000 0.457 16 L N 0.634 121.884 121.223 0.045 0.000 2.093 16 L HA -0.104 4.321 4.340 0.142 0.000 0.208 16 L C 2.420 179.316 176.870 0.044 0.000 1.085 16 L CA 2.498 57.369 54.840 0.051 0.000 0.755 16 L CB -0.906 41.195 42.059 0.071 0.000 0.904 16 L HN 0.590 nan 8.230 nan 0.000 0.435 17 E N -1.107 119.117 120.200 0.041 0.000 2.077 17 E HA -0.275 4.160 4.350 0.142 0.000 0.193 17 E C 2.038 178.653 176.600 0.026 0.000 0.989 17 E CA 1.399 57.820 56.400 0.034 0.000 0.800 17 E CB -0.087 29.631 29.700 0.032 0.000 0.746 17 E HN 0.644 nan 8.360 nan 0.000 0.452 18 Q N 0.070 119.883 119.800 0.021 0.000 2.084 18 Q HA -0.172 4.253 4.340 0.142 0.000 0.202 18 Q C 1.883 177.889 176.000 0.010 0.000 0.978 18 Q CA 1.526 57.338 55.803 0.014 0.000 0.844 18 Q CB 0.007 28.751 28.738 0.011 0.000 0.898 18 Q HN 0.337 nan 8.270 nan 0.000 0.426 19 D N 0.603 121.009 120.400 0.011 0.000 2.117 19 D HA -0.109 4.616 4.640 0.142 0.000 0.198 19 D C 1.957 178.263 176.300 0.009 0.000 0.982 19 D CA 0.838 54.840 54.000 0.003 0.000 0.828 19 D CB -0.111 40.688 40.800 -0.000 0.000 0.967 19 D HN 0.185 nan 8.370 nan 0.000 0.464 20 L N 0.398 121.634 121.223 0.022 0.000 2.046 20 L HA -0.147 4.278 4.340 0.142 0.000 0.208 20 L C 2.507 179.390 176.870 0.020 0.000 1.077 20 L CA 0.758 55.615 54.840 0.027 0.000 0.747 20 L CB -0.286 41.795 42.059 0.036 0.000 0.896 20 L HN 0.015 nan 8.230 nan 0.000 0.432 21 I N -0.257 120.324 120.570 0.017 0.000 2.226 21 I HA -0.311 3.944 4.170 0.142 0.000 0.245 21 I C 2.413 178.536 176.117 0.009 0.000 1.100 21 I CA 1.442 62.750 61.300 0.014 0.000 1.374 21 I CB -0.262 37.745 38.000 0.012 0.000 1.057 21 I HN 0.179 nan 8.210 nan 0.000 0.413 22 K N 0.744 121.147 120.400 0.005 0.000 2.280 22 K HA -0.072 4.333 4.320 0.142 0.000 0.202 22 K C 1.791 178.391 176.600 -0.000 0.000 1.047 22 K CA 1.253 57.539 56.287 -0.001 0.000 0.942 22 K CB -0.154 32.341 32.500 -0.009 0.000 0.739 22 K HN 0.319 nan 8.250 nan 0.000 0.457 23 A N 0.168 122.991 122.820 0.005 0.000 2.275 23 A HA 0.263 4.668 4.320 0.142 0.000 0.212 23 A C 1.288 178.882 177.584 0.017 0.000 1.201 23 A CA 0.591 52.635 52.037 0.011 0.000 0.843 23 A CB -0.180 18.831 19.000 0.017 0.000 0.873 23 A HN 0.366 nan 8.150 nan 0.000 0.492 24 G N -0.862 107.947 108.800 0.015 0.000 2.157 24 G HA2 -0.209 3.836 3.960 0.142 0.000 0.248 24 G HA3 -0.209 3.836 3.960 0.142 0.000 0.248 24 G C 0.020 174.931 174.900 0.019 0.000 0.979 24 G CA 0.267 45.376 45.100 0.016 0.000 0.650 24 G HN 0.500 nan 8.290 nan 0.000 0.529 25 I N 0.348 120.931 120.570 0.022 0.000 2.359 25 I HA 0.373 4.628 4.170 0.142 0.000 0.284 25 I C 0.935 177.066 176.117 0.023 0.000 1.018 25 I CA -0.563 60.752 61.300 0.024 0.000 1.173 25 I CB 1.497 39.516 38.000 0.031 0.000 1.326 25 I HN 0.009 nan 8.210 nan 0.000 0.462 26 K N 2.891 123.303 120.400 0.020 0.000 2.380 26 K HA 0.168 4.573 4.320 0.142 0.000 0.198 26 K C 0.350 176.961 176.600 0.018 0.000 1.070 26 K CA 0.237 56.534 56.287 0.018 0.000 1.040 26 K CB 0.814 33.323 32.500 0.015 0.000 0.903 26 K HN 0.738 nan 8.250 nan 0.000 0.549 27 T N -3.582 110.984 114.554 0.019 0.000 2.843 27 T HA 0.276 4.711 4.350 0.142 0.000 0.302 27 T C -2.637 172.075 174.700 0.021 0.000 1.232 27 T CA -1.876 60.235 62.100 0.019 0.000 1.009 27 T CB 1.978 70.856 68.868 0.016 0.000 1.254 27 T HN -0.362 nan 8.240 nan 0.000 0.504 28 P HA -0.027 nan 4.420 nan 0.000 0.218 28 P C 1.725 179.036 177.300 0.020 0.000 1.148 28 P CA 0.494 63.607 63.100 0.023 0.000 0.822 28 P CB -0.066 31.647 31.700 0.021 0.000 0.784 29 V N 0.161 120.084 119.914 0.016 0.000 2.343 29 V HA -0.245 3.960 4.120 0.142 0.000 0.247 29 V C 2.217 178.320 176.094 0.015 0.000 1.051 29 V CA 1.849 64.157 62.300 0.014 0.000 1.036 29 V CB -1.155 30.676 31.823 0.012 0.000 0.654 29 V HN 0.202 nan 8.190 nan 0.000 0.451 30 E N -0.139 120.071 120.200 0.017 0.000 2.110 30 E HA -0.238 4.197 4.350 0.142 0.000 0.193 30 E C 2.120 178.733 176.600 0.021 0.000 0.988 30 E CA 1.326 57.736 56.400 0.018 0.000 0.804 30 E CB -0.233 29.478 29.700 0.019 0.000 0.745 30 E HN 0.445 nan 8.360 nan 0.000 0.458 31 L N 1.691 122.929 121.223 0.024 0.000 2.017 31 L HA -0.174 4.251 4.340 0.142 0.000 0.208 31 L C 1.886 178.769 176.870 0.022 0.000 1.073 31 L CA 1.885 56.742 54.840 0.028 0.000 0.745 31 L CB -0.143 41.937 42.059 0.034 0.000 0.894 31 L HN -0.120 nan 8.230 nan 0.000 0.432 32 K N -0.588 119.823 120.400 0.019 0.000 2.097 32 K HA -0.158 4.247 4.320 0.142 0.000 0.206 32 K C 1.798 178.403 176.600 0.008 0.000 1.049 32 K CA 1.359 57.654 56.287 0.013 0.000 0.933 32 K CB -0.239 32.268 32.500 0.012 0.000 0.717 32 K HN 0.380 nan 8.250 nan 0.000 0.442 33 D N 0.247 120.654 120.400 0.011 0.000 2.097 33 D HA -0.146 4.579 4.640 0.142 0.000 0.195 33 D C 1.930 178.235 176.300 0.008 0.000 0.989 33 D CA 1.508 55.513 54.000 0.009 0.000 0.827 33 D CB -0.073 40.734 40.800 0.011 0.000 0.966 33 D HN 0.149 nan 8.370 nan 0.000 0.456 34 V N -2.697 117.225 119.914 0.013 0.000 2.788 34 V HA 0.325 4.530 4.120 0.142 0.000 0.251 34 V C 1.173 177.270 176.094 0.005 0.000 1.068 34 V CA 0.964 63.272 62.300 0.014 0.000 1.090 34 V CB -0.748 31.090 31.823 0.025 0.000 0.710 34 V HN 0.276 nan 8.190 nan 0.000 0.467 35 G N 0.642 109.443 108.800 0.002 0.000 2.758 35 G HA2 -0.159 3.886 3.960 0.142 0.000 0.686 35 G HA3 -0.159 3.886 3.960 0.142 0.000 0.686 35 G C 0.514 175.407 174.900 -0.011 0.000 1.389 35 G CA 0.511 45.602 45.100 -0.015 0.000 0.845 35 G HN 1.448 nan 8.290 nan 0.000 0.572 36 S N -0.026 115.655 115.700 -0.031 0.000 2.368 36 S HA -0.096 4.459 4.470 0.142 0.000 0.225 36 S C 2.029 176.611 174.600 -0.030 0.000 1.030 36 S CA 1.894 60.085 58.200 -0.015 0.000 0.999 36 S CB -0.217 62.960 63.200 -0.037 0.000 0.844 36 S HN 0.847 nan 8.310 nan 0.000 0.459 37 K N 0.953 121.240 120.400 -0.189 0.000 2.026 37 K HA -0.089 4.316 4.320 0.142 0.000 0.208 37 K C 2.439 179.030 176.600 -0.015 0.000 1.048 37 K CA 1.631 57.691 56.287 -0.378 0.000 0.929 37 K CB -0.240 31.696 32.500 -0.940 0.000 0.713 37 K HN 0.438 nan 8.250 nan 0.000 0.439 38 E N 1.089 121.288 120.200 -0.002 0.000 2.106 38 E HA -0.114 4.321 4.350 0.142 0.000 0.192 38 E C 1.755 178.429 176.600 0.123 0.000 0.984 38 E CA 1.302 57.755 56.400 0.088 0.000 0.806 38 E CB -0.124 29.604 29.700 0.047 0.000 0.750 38 E HN 0.278 nan 8.360 nan 0.000 0.458 39 A N 0.156 123.039 122.820 0.105 0.000 1.883 39 A HA -0.170 4.235 4.320 0.142 0.000 0.217 39 A C 2.218 179.902 177.584 0.167 0.000 1.186 39 A CA 1.539 53.645 52.037 0.114 0.000 0.624 39 A CB -1.121 17.936 19.000 0.095 0.000 0.822 39 A HN 0.483 nan 8.150 nan 0.000 0.444 40 F N 0.603 120.602 119.950 0.082 0.000 2.095 40 F HA -0.190 4.343 4.527 0.011 0.000 0.298 40 F C 1.981 177.901 175.800 0.199 0.000 1.104 40 F CA 1.902 59.984 58.000 0.137 0.000 1.232 40 F CB -0.219 38.870 39.000 0.149 0.000 0.987 40 F HN 0.149 nan 8.300 nan 0.000 0.475 41 L N -0.250 121.177 121.223 0.339 0.000 2.083 41 L HA -0.220 4.205 4.340 0.142 0.000 0.209 41 L C 2.574 179.551 176.870 0.178 0.000 1.083 41 L CA 1.436 56.419 54.840 0.240 0.000 0.752 41 L CB -0.633 41.576 42.059 0.251 0.000 0.899 41 L HN 0.096 nan 8.230 nan 0.000 0.433 42 R N -0.113 120.463 120.500 0.127 0.000 2.115 42 R HA -0.073 4.352 4.340 0.142 0.000 0.230 42 R C 2.238 178.566 176.300 0.046 0.000 1.111 42 R CA 1.087 57.238 56.100 0.086 0.000 0.976 42 R CB -0.204 30.137 30.300 0.069 0.000 0.870 42 R HN 0.336 nan 8.270 nan 0.000 0.445 43 I N -1.094 119.480 120.570 0.007 0.000 2.286 43 I HA -0.239 4.016 4.170 0.142 0.000 0.245 43 I C 2.124 178.202 176.117 -0.065 0.000 1.104 43 I CA 0.961 62.232 61.300 -0.049 0.000 1.397 43 I CB -0.248 37.697 38.000 -0.092 0.000 1.072 43 I HN 0.273 nan 8.210 nan 0.000 0.417 44 W N 2.334 123.451 121.300 -0.306 0.000 2.350 44 W HA -0.213 4.524 4.660 0.128 0.000 0.289 44 W C 2.279 178.717 176.519 -0.135 0.000 1.215 44 W CA 1.564 58.746 57.345 -0.271 0.000 1.236 44 W CB -0.022 29.231 29.460 -0.344 0.000 1.130 44 W HN 0.098 nan 8.180 nan 0.000 0.541 45 E N -0.477 119.776 120.200 0.087 0.000 2.204 45 E HA -0.211 4.224 4.350 0.142 0.000 0.195 45 E C 1.672 178.192 176.600 -0.133 0.000 0.990 45 E CA 1.109 57.493 56.400 -0.026 0.000 0.821 45 E CB -0.179 29.561 29.700 0.066 0.000 0.750 45 E HN 0.338 nan 8.360 nan 0.000 0.477 46 N N 0.232 118.861 118.700 -0.120 0.000 2.387 46 N HA -0.045 4.780 4.740 0.142 0.000 0.176 46 N C -0.114 175.293 175.510 -0.172 0.000 1.022 46 N CA 0.691 53.668 53.050 -0.121 0.000 0.883 46 N CB 0.544 38.987 38.487 -0.073 0.000 1.019 46 N HN -0.006 nan 8.380 nan 0.000 0.435 47 D N -0.569 119.702 120.400 -0.216 0.000 2.375 47 D HA 0.119 4.844 4.640 0.142 0.000 0.241 47 D C 0.001 176.104 176.300 -0.329 0.000 1.361 47 D CA -0.256 53.609 54.000 -0.226 0.000 0.995 47 D CB 0.738 41.460 40.800 -0.131 0.000 1.312 47 D HN -0.021 nan 8.370 nan 0.000 0.576 48 S N 1.120 116.525 115.700 -0.491 0.000 2.607 48 S HA -0.082 4.473 4.470 0.142 0.000 0.224 48 S C 1.578 176.056 174.600 -0.203 0.000 0.969 48 S CA 0.575 58.340 58.200 -0.726 0.000 0.927 48 S CB -0.249 62.380 63.200 -0.951 0.000 0.772 48 S HN 0.331 nan 8.310 nan 0.000 0.533 49 S N 0.494 116.127 115.700 -0.111 0.000 2.522 49 S HA 0.119 4.674 4.470 0.142 0.000 0.227 49 S C 0.681 175.319 174.600 0.065 0.000 0.986 49 S CA -0.003 58.197 58.200 -0.001 0.000 0.929 49 S CB -0.689 62.499 63.200 -0.020 0.000 0.769 49 S HN 0.406 nan 8.310 nan 0.000 0.529 50 V N 3.143 123.084 119.914 0.046 0.000 2.694 50 V HA 0.241 4.446 4.120 0.142 0.000 0.306 50 V C 0.564 176.840 176.094 0.303 0.000 1.054 50 V CA -0.247 62.104 62.300 0.084 0.000 1.161 50 V CB -0.446 31.311 31.823 -0.110 0.000 0.916 50 V HN 0.792 nan 8.190 nan 0.000 0.490 51 C N 5.689 125.165 119.300 0.293 0.000 2.630 51 C HA 0.520 5.065 4.460 0.142 0.000 0.346 51 C C 1.515 176.469 174.990 -0.060 0.000 1.245 51 C CA -0.281 58.842 59.018 0.174 0.000 1.804 51 C CB 1.392 29.150 27.740 0.030 0.000 2.279 51 C HN 1.069 nan 8.230 nan 0.000 0.498 52 M N 1.685 120.934 119.600 -0.586 0.000 2.082 52 M HA -0.143 4.422 4.480 0.142 0.000 0.258 52 M C 2.238 178.006 176.300 -0.887 0.000 1.069 52 M CA 2.685 57.387 55.300 -0.997 0.000 1.102 52 M CB -0.517 31.427 32.600 -1.093 0.000 1.336 52 M HN 0.931 nan 8.290 nan 0.000 0.404 53 S N 0.099 115.389 115.700 -0.682 0.000 2.400 53 S HA -0.180 4.375 4.470 0.142 0.000 0.232 53 S C 1.554 175.859 174.600 -0.493 0.000 1.025 53 S CA 1.756 59.533 58.200 -0.704 0.000 0.993 53 S CB -0.339 62.642 63.200 -0.365 0.000 0.808 53 S HN 0.633 nan 8.310 nan 0.000 0.478 54 E N 0.032 120.107 120.200 -0.209 0.000 2.216 54 E HA -0.058 4.377 4.350 0.142 0.000 0.192 54 E C 1.930 178.536 176.600 0.009 0.000 0.988 54 E CA 0.584 56.971 56.400 -0.021 0.000 0.834 54 E CB -0.129 29.647 29.700 0.126 0.000 0.772 54 E HN 0.347 nan 8.360 nan 0.000 0.479 55 L N 0.413 121.553 121.223 -0.139 0.000 2.046 55 L HA -0.196 4.229 4.340 0.142 0.000 0.208 55 L C 1.919 178.710 176.870 -0.132 0.000 1.077 55 L CA 1.720 56.409 54.840 -0.252 0.000 0.747 55 L CB -0.530 41.083 42.059 -0.743 0.000 0.896 55 L HN 0.099 nan 8.230 nan 0.000 0.432 56 Y N 0.165 120.202 120.300 -0.438 0.000 2.165 56 Y HA -0.164 4.452 4.550 0.109 0.000 0.286 56 Y C 2.673 178.376 175.900 -0.327 0.000 1.155 56 Y CA 0.754 58.558 58.100 -0.493 0.000 1.164 56 Y CB -1.589 36.240 38.460 -1.051 0.000 0.978 56 Y HN 0.332 nan 8.280 nan 0.000 0.513 57 A N 0.088 122.796 122.820 -0.186 0.000 1.902 57 A HA -0.162 4.243 4.320 0.142 0.000 0.217 57 A C 2.439 180.097 177.584 0.123 0.000 1.181 57 A CA 1.602 53.697 52.037 0.097 0.000 0.623 57 A CB -1.136 17.933 19.000 0.116 0.000 0.818 57 A HN 0.440 nan 8.150 nan 0.000 0.443 58 L N -1.025 120.246 121.223 0.079 0.000 2.046 58 L HA -0.193 4.232 4.340 0.142 0.000 0.208 58 L C 2.667 179.575 176.870 0.064 0.000 1.077 58 L CA 1.760 56.650 54.840 0.083 0.000 0.747 58 L CB -0.440 41.678 42.059 0.098 0.000 0.896 58 L HN 0.503 nan 8.230 nan 0.000 0.432 59 E N 0.538 120.765 120.200 0.045 0.000 2.072 59 E HA -0.149 4.286 4.350 0.142 0.000 0.191 59 E C 2.134 178.770 176.600 0.060 0.000 0.985 59 E CA 1.414 57.831 56.400 0.028 0.000 0.801 59 E CB -0.389 29.308 29.700 -0.005 0.000 0.750 59 E HN 0.313 nan 8.360 nan 0.000 0.452 60 G N 0.336 109.206 108.800 0.117 0.000 2.440 60 G HA2 -0.277 3.768 3.960 0.142 0.000 0.218 60 G HA3 -0.277 3.768 3.960 0.142 0.000 0.218 60 G C 1.707 176.674 174.900 0.111 0.000 1.154 60 G CA 1.190 46.379 45.100 0.147 0.000 0.767 60 G HN 0.456 nan 8.290 nan 0.000 0.552 61 A N 0.105 122.991 122.820 0.110 0.000 1.877 61 A HA 0.060 4.465 4.320 0.142 0.000 0.216 61 A C 2.610 180.228 177.584 0.056 0.000 1.186 61 A CA 1.841 53.927 52.037 0.082 0.000 0.620 61 A CB -0.703 18.346 19.000 0.083 0.000 0.822 61 A HN 0.267 nan 8.150 nan 0.000 0.443 62 V N 0.061 120.003 119.914 0.047 0.000 2.332 62 V HA -0.295 3.910 4.120 0.142 0.000 0.248 62 V C 2.449 178.557 176.094 0.024 0.000 1.055 62 V CA 2.247 64.565 62.300 0.029 0.000 1.038 62 V CB -0.770 31.064 31.823 0.018 0.000 0.651 62 V HN 0.658 nan 8.190 nan 0.000 0.450 63 Q N -0.509 119.309 119.800 0.029 0.000 2.451 63 Q HA 0.179 4.604 4.340 0.142 0.000 0.206 63 Q C 1.563 177.578 176.000 0.025 0.000 0.947 63 Q CA 0.593 56.409 55.803 0.022 0.000 0.937 63 Q CB 0.358 29.108 28.738 0.021 0.000 1.025 63 Q HN 0.755 nan 8.270 nan 0.000 0.511 64 G N 2.262 111.082 108.800 0.033 0.000 2.198 64 G HA2 -0.261 3.784 3.960 0.142 0.000 0.257 64 G HA3 -0.261 3.784 3.960 0.142 0.000 0.257 64 G C 0.063 174.981 174.900 0.029 0.000 1.042 64 G CA 0.688 45.806 45.100 0.030 0.000 0.791 64 G HN 0.479 nan 8.290 nan 0.000 0.502 65 I N -3.994 116.602 120.570 0.043 0.000 2.865 65 I HA 0.769 5.024 4.170 0.142 0.000 0.302 65 I C 0.121 176.277 176.117 0.064 0.000 1.140 65 I CA -1.924 59.398 61.300 0.037 0.000 1.021 65 I CB 1.674 39.691 38.000 0.028 0.000 1.233 65 I HN 0.076 nan 8.210 nan 0.000 0.427 66 R N 4.619 125.134 120.500 0.025 0.000 2.570 66 R HA 0.043 4.468 4.340 0.142 0.000 0.277 66 R C 1.065 177.419 176.300 0.090 0.000 1.039 66 R CA 0.089 56.200 56.100 0.017 0.000 1.065 66 R CB 0.500 30.724 30.300 -0.128 0.000 0.964 66 R HN 0.956 nan 8.270 nan 0.000 0.428 67 W N 4.764 126.161 121.300 0.162 0.000 2.421 67 W HA -0.158 4.610 4.660 0.179 0.000 0.270 67 W C 0.297 176.862 176.519 0.076 0.000 1.233 67 W CA 0.380 57.785 57.345 0.099 0.000 1.226 67 W CB -0.481 29.034 29.460 0.091 0.000 1.121 67 W HN 0.716 nan 8.180 nan 0.000 0.579 68 H N 1.360 120.149 119.070 -0.468 0.000 2.422 68 H HA -0.040 4.600 4.556 0.139 0.000 0.298 68 H C 2.627 177.878 175.328 -0.128 0.000 1.098 68 H CA 1.981 57.761 56.048 -0.446 0.000 1.315 68 H CB -1.093 28.347 29.762 -0.536 0.000 1.382 68 H HN 0.303 nan 8.280 nan 0.000 0.523 69 G N -0.006 108.819 108.800 0.041 0.000 2.920 69 G HA2 0.050 4.095 3.960 0.142 0.000 0.208 69 G HA3 0.050 4.095 3.960 0.142 0.000 0.208 69 G C 0.398 175.309 174.900 0.019 0.000 1.159 69 G CA -0.273 44.837 45.100 0.017 0.000 0.784 69 G HN 0.192 nan 8.290 nan 0.000 0.535 70 L N 2.233 123.477 121.223 0.036 0.000 2.514 70 L HA 0.084 4.509 4.340 0.142 0.000 0.280 70 L C 0.739 177.588 176.870 -0.035 0.000 1.223 70 L CA -0.431 54.404 54.840 -0.008 0.000 0.864 70 L CB 0.432 42.457 42.059 -0.056 0.000 1.118 70 L HN 0.379 nan 8.230 nan 0.000 0.494 71 D N 1.980 122.360 120.400 -0.035 0.000 2.400 71 D HA -0.103 4.622 4.640 0.142 0.000 0.238 71 D C 0.593 176.864 176.300 -0.048 0.000 1.157 71 D CA -0.421 53.559 54.000 -0.033 0.000 0.889 71 D CB 1.289 42.074 40.800 -0.024 0.000 1.199 71 D HN 0.527 nan 8.370 nan 0.000 0.436 72 E N 1.527 121.706 120.200 -0.034 0.000 2.110 72 E HA -0.160 4.275 4.350 0.142 0.000 0.193 72 E C 2.044 178.624 176.600 -0.033 0.000 0.988 72 E CA 1.869 58.250 56.400 -0.033 0.000 0.804 72 E CB -0.545 29.146 29.700 -0.015 0.000 0.745 72 E HN 0.611 nan 8.360 nan 0.000 0.458 73 A N 0.490 123.295 122.820 -0.026 0.000 1.908 73 A HA -0.218 4.187 4.320 0.142 0.000 0.218 73 A C 2.131 179.697 177.584 -0.030 0.000 1.181 73 A CA 2.074 54.098 52.037 -0.021 0.000 0.627 73 A CB -0.552 18.438 19.000 -0.017 0.000 0.818 73 A HN 0.173 nan 8.150 nan 0.000 0.445 74 K N 0.288 120.660 120.400 -0.048 0.000 2.057 74 K HA -0.079 4.326 4.320 0.142 0.000 0.206 74 K C 1.855 178.402 176.600 -0.089 0.000 1.050 74 K CA 1.909 58.158 56.287 -0.064 0.000 0.935 74 K CB -0.284 32.173 32.500 -0.070 0.000 0.715 74 K HN 0.486 nan 8.250 nan 0.000 0.439 75 K N 0.055 120.367 120.400 -0.146 0.000 2.063 75 K HA -0.090 4.315 4.320 0.142 0.000 0.208 75 K C 2.127 178.733 176.600 0.010 0.000 1.048 75 K CA 1.832 57.987 56.287 -0.220 0.000 0.928 75 K CB -0.264 32.050 32.500 -0.311 0.000 0.713 75 K HN 0.139 nan 8.250 nan 0.000 0.442 76 I N 1.078 121.653 120.570 0.008 0.000 2.226 76 I HA -0.268 3.987 4.170 0.142 0.000 0.245 76 I C 2.659 178.804 176.117 0.047 0.000 1.100 76 I CA 1.201 62.524 61.300 0.038 0.000 1.374 76 I CB -0.236 37.776 38.000 0.020 0.000 1.057 76 I HN 0.288 nan 8.210 nan 0.000 0.413 77 E N 1.426 121.642 120.200 0.027 0.000 2.070 77 E HA -0.247 4.188 4.350 0.142 0.000 0.197 77 E C 2.339 178.977 176.600 0.063 0.000 1.004 77 E CA 1.490 57.908 56.400 0.030 0.000 0.805 77 E CB -0.062 29.634 29.700 -0.005 0.000 0.744 77 E HN 0.462 nan 8.360 nan 0.000 0.451 78 L N 0.399 121.660 121.223 0.064 0.000 2.093 78 L HA -0.136 4.289 4.340 0.142 0.000 0.208 78 L C 2.814 179.761 176.870 0.128 0.000 1.085 78 L CA 1.190 56.085 54.840 0.092 0.000 0.755 78 L CB -0.384 41.752 42.059 0.130 0.000 0.904 78 L HN 0.106 nan 8.230 nan 0.000 0.435 79 K N 0.708 121.192 120.400 0.140 0.000 2.057 79 K HA -0.204 4.201 4.320 0.142 0.000 0.207 79 K C 2.137 178.781 176.600 0.074 0.000 1.049 79 K CA 1.441 57.771 56.287 0.073 0.000 0.931 79 K CB 0.096 32.644 32.500 0.081 0.000 0.714 79 K HN 0.161 nan 8.250 nan 0.000 0.440 80 K N -0.360 120.085 120.400 0.075 0.000 2.057 80 K HA -0.169 4.236 4.320 0.142 0.000 0.207 80 K C 1.993 178.624 176.600 0.052 0.000 1.049 80 K CA 1.636 57.953 56.287 0.050 0.000 0.931 80 K CB -0.281 32.249 32.500 0.050 0.000 0.714 80 K HN 0.134 nan 8.250 nan 0.000 0.440 81 F N 1.524 121.441 119.950 -0.056 0.000 2.102 81 F HA -0.265 4.351 4.527 0.148 0.000 0.298 81 F C 2.485 178.210 175.800 -0.126 0.000 1.105 81 F CA 1.703 59.650 58.000 -0.088 0.000 1.239 81 F CB -0.281 38.663 39.000 -0.094 0.000 0.991 81 F HN 0.194 nan 8.300 nan 0.000 0.474 82 H N 0.132 119.106 119.070 -0.160 0.000 2.389 82 H HA -0.129 4.509 4.556 0.137 0.000 0.299 82 H C 2.051 177.228 175.328 -0.252 0.000 1.081 82 H CA 1.929 57.806 56.048 -0.286 0.000 1.345 82 H CB -0.114 29.490 29.762 -0.264 0.000 1.393 82 H HN 0.445 nan 8.280 nan 0.000 0.520 83 Q N 0.264 119.971 119.800 -0.154 0.000 2.084 83 Q HA -0.128 4.297 4.340 0.142 0.000 0.202 83 Q C 2.668 178.533 176.000 -0.225 0.000 0.978 83 Q CA 2.002 57.712 55.803 -0.155 0.000 0.844 83 Q CB 0.019 28.721 28.738 -0.059 0.000 0.898 83 Q HN 0.512 nan 8.270 nan 0.000 0.426 84 S N 0.557 116.102 115.700 -0.257 0.000 2.382 84 S HA -0.161 4.394 4.470 0.142 0.000 0.228 84 S C 1.894 176.278 174.600 -0.361 0.000 1.027 84 S CA 1.007 59.043 58.200 -0.272 0.000 0.991 84 S CB -0.301 62.740 63.200 -0.266 0.000 0.823 84 S HN 0.315 nan 8.310 nan 0.000 0.469 85 L N 1.563 122.464 121.223 -0.537 0.000 2.072 85 L HA 0.214 4.639 4.340 0.142 0.000 0.205 85 L C 1.035 177.633 176.870 -0.453 0.000 1.079 85 L CA 1.636 56.107 54.840 -0.614 0.000 0.752 85 L CB -0.422 41.112 42.059 -0.875 0.000 0.906 85 L HN 0.309 nan 8.230 nan 0.000 0.436 86 E N 0.344 120.296 120.200 -0.413 0.000 2.989 86 E HA 0.296 4.731 4.350 0.142 0.000 0.224 86 E C 0.081 176.601 176.600 -0.132 0.000 1.175 86 E CA 0.031 56.284 56.400 -0.245 0.000 1.300 86 E CB 0.284 29.795 29.700 -0.314 0.000 1.422 86 E HN 0.458 nan 8.360 nan 0.000 0.439 87 G N 0.000 108.741 108.800 -0.099 0.000 5.446 87 G HA2 0.000 4.045 3.960 0.142 0.000 0.244 87 G HA3 0.000 4.045 3.960 0.142 0.000 0.244 87 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925