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 3hzb_1_F DATA FIRST_RESID 1 DATA SEQUENCE DVITVYKDcN YTGFSGGLTI GDYNLARLNS LGVLNDDISS LRITQGYQAI DATA SEQUENCE LYQDDNFGGA STVINSDNSc LNTTWNDKVS SIRVIANG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.195 176.300 -0.175 0.000 2.045 1 D CA 0.000 53.925 54.000 -0.124 0.000 0.868 1 D CB 0.000 40.731 40.800 -0.116 0.000 0.688 2 V N -2.116 117.644 119.914 -0.256 0.000 3.565 2 V HA 0.368 4.488 4.120 -0.000 0.000 0.260 2 V C 0.630 176.607 176.094 -0.195 0.000 1.231 2 V CA 0.571 62.658 62.300 -0.354 0.000 1.100 2 V CB 0.373 31.660 31.823 -0.893 0.000 0.807 2 V HN 0.456 nan 8.190 nan 0.000 0.454 3 I N 0.778 121.251 120.570 -0.162 0.000 2.647 3 I HA 0.624 4.794 4.170 -0.000 0.000 0.295 3 I C -0.721 175.312 176.117 -0.139 0.000 1.078 3 I CA 0.012 61.245 61.300 -0.111 0.000 1.048 3 I CB 1.785 39.722 38.000 -0.106 0.000 1.239 3 I HN 0.050 nan 8.210 nan 0.000 0.421 4 T N 4.838 119.325 114.554 -0.111 0.000 2.881 4 T HA 0.514 4.864 4.350 -0.000 0.000 0.291 4 T C -0.321 174.242 174.700 -0.228 0.000 0.990 4 T CA -0.548 61.415 62.100 -0.228 0.000 0.976 4 T CB 2.078 70.793 68.868 -0.254 0.000 0.970 4 T HN 0.436 nan 8.240 nan 0.000 0.438 5 V N 1.774 121.508 119.914 -0.300 0.000 2.483 5 V HA 0.781 4.901 4.120 -0.000 0.000 0.295 5 V C -1.422 174.506 176.094 -0.276 0.000 1.035 5 V CA -0.840 61.373 62.300 -0.144 0.000 0.896 5 V CB 0.572 32.359 31.823 -0.061 0.000 0.986 5 V HN 0.760 nan 8.190 nan 0.000 0.447 6 Y N 2.172 122.507 120.300 0.058 0.000 2.468 6 Y HA 0.512 5.062 4.550 -0.000 0.000 0.342 6 Y C 1.265 177.207 175.900 0.070 0.000 1.021 6 Y CA -0.865 57.271 58.100 0.060 0.000 1.079 6 Y CB 2.256 40.753 38.460 0.062 0.000 1.226 6 Y HN 0.724 nan 8.280 nan 0.000 0.460 7 K N 0.420 120.972 120.400 0.254 0.000 2.025 7 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 7 K C -0.489 176.192 176.600 0.135 0.000 1.049 7 K CA 1.466 57.864 56.287 0.184 0.000 0.933 7 K CB 0.078 32.695 32.500 0.195 0.000 0.714 7 K HN 0.707 nan 8.250 nan 0.000 0.438 8 D N -0.475 120.002 120.400 0.129 0.000 2.384 8 D HA 0.149 4.789 4.640 -0.000 0.000 0.250 8 D C -0.370 175.917 176.300 -0.021 0.000 1.029 8 D CA -0.585 53.444 54.000 0.048 0.000 0.990 8 D CB 1.298 42.117 40.800 0.032 0.000 1.175 8 D HN 0.119 nan 8.370 nan 0.000 0.532 9 c N -0.066 118.489 118.600 -0.074 0.000 2.656 9 c HA 0.105 4.675 4.570 -0.000 0.000 0.391 9 c C 1.127 175.047 174.090 -0.284 0.000 1.300 9 c CA -0.044 56.181 56.329 -0.174 0.000 2.302 9 c CB -1.000 41.435 42.510 -0.125 0.000 2.655 9 c HN 0.787 nan 8.230 nan 0.000 0.656 10 N N -0.437 117.952 118.700 -0.519 0.000 2.818 10 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 10 N C -0.766 174.387 175.510 -0.593 0.000 1.108 10 N CA 0.565 53.262 53.050 -0.587 0.000 0.745 10 N CB -1.739 36.604 38.487 -0.240 0.000 1.104 10 N HN 0.870 nan 8.380 nan 0.000 0.557 11 Y N -2.679 117.355 120.300 -0.443 0.000 3.234 11 Y HA -0.288 4.262 4.550 -0.000 0.000 0.207 11 Y C 0.739 176.125 175.900 -0.858 0.000 1.316 11 Y CA 0.818 58.228 58.100 -1.150 0.000 1.309 11 Y CB -2.629 35.240 38.460 -0.986 0.000 1.408 11 Y HN 0.389 nan 8.280 nan 0.000 0.544 12 T N -2.229 112.154 114.554 -0.285 0.000 2.887 12 T HA 0.895 5.245 4.350 -0.000 0.000 0.292 12 T C 0.432 175.219 174.700 0.145 0.000 1.087 12 T CA -0.356 61.733 62.100 -0.017 0.000 1.009 12 T CB 2.239 71.090 68.868 -0.029 0.000 1.203 12 T HN 1.722 nan 8.240 nan 0.000 0.518 13 G N 0.451 109.342 108.800 0.152 0.000 2.796 13 G HA2 0.058 4.018 3.960 -0.000 0.000 0.571 13 G HA3 0.058 4.018 3.960 -0.000 0.000 0.571 13 G C -0.577 174.459 174.900 0.227 0.000 1.370 13 G CA -0.581 44.627 45.100 0.180 0.000 0.856 13 G HN 1.247 nan 8.290 nan 0.000 0.538 14 F N 1.687 121.690 119.950 0.089 0.000 2.623 14 F HA 0.419 4.946 4.527 -0.000 0.000 0.383 14 F C 1.240 177.053 175.800 0.020 0.000 1.077 14 F CA 1.036 59.066 58.000 0.051 0.000 1.268 14 F CB 0.485 39.500 39.000 0.025 0.000 1.053 14 F HN 1.124 nan 8.300 nan 0.000 0.571 15 S N 4.177 119.432 115.700 -0.741 0.000 2.600 15 S HA 0.915 5.385 4.470 -0.000 0.000 0.300 15 S C -0.416 173.783 174.600 -0.668 0.000 1.087 15 S CA -0.352 57.466 58.200 -0.637 0.000 0.965 15 S CB 1.797 64.549 63.200 -0.747 0.000 1.089 15 S HN 1.063 nan 8.310 nan 0.000 0.496 16 G N -0.205 108.352 108.800 -0.405 0.000 2.643 16 G HA2 0.632 4.592 3.960 -0.000 0.000 0.305 16 G HA3 0.632 4.592 3.960 -0.000 0.000 0.305 16 G C -0.266 174.477 174.900 -0.261 0.000 1.387 16 G CA -0.726 44.232 45.100 -0.237 0.000 0.982 16 G HN 1.018 nan 8.290 nan 0.000 0.501 17 G N 0.639 109.317 108.800 -0.203 0.000 2.332 17 G HA2 0.598 4.558 3.960 -0.000 0.000 0.310 17 G HA3 0.598 4.558 3.960 -0.000 0.000 0.310 17 G C -0.282 174.515 174.900 -0.171 0.000 1.123 17 G CA -0.475 44.514 45.100 -0.185 0.000 0.873 17 G HN 0.649 nan 8.290 nan 0.000 0.460 18 L N 1.310 122.403 121.223 -0.216 0.000 2.341 18 L HA 0.766 5.106 4.340 -0.000 0.000 0.267 18 L C 0.584 177.400 176.870 -0.089 0.000 1.009 18 L CA -1.016 53.672 54.840 -0.253 0.000 0.819 18 L CB 2.525 44.243 42.059 -0.569 0.000 1.323 18 L HN 0.695 nan 8.230 nan 0.000 0.425 19 T N -2.593 112.015 114.554 0.090 0.000 2.858 19 T HA 0.553 4.903 4.350 -0.000 0.000 0.285 19 T C 0.014 174.788 174.700 0.122 0.000 1.052 19 T CA -0.875 61.243 62.100 0.030 0.000 1.009 19 T CB 1.320 70.208 68.868 0.033 0.000 1.241 19 T HN 0.211 nan 8.240 nan 0.000 0.542 20 I N 2.046 122.645 120.570 0.047 0.000 2.906 20 I HA 0.408 4.578 4.170 -0.000 0.000 0.302 20 I C 1.335 177.512 176.117 0.099 0.000 1.220 20 I CA 1.624 62.980 61.300 0.093 0.000 1.441 20 I CB -0.630 37.423 38.000 0.089 0.000 1.336 20 I HN 1.251 nan 8.210 nan 0.000 0.565 21 G N 6.723 115.585 108.800 0.102 0.000 2.369 21 G HA2 0.031 3.991 3.960 -0.000 0.000 0.295 21 G HA3 0.031 3.991 3.960 -0.000 0.000 0.295 21 G C -1.660 173.245 174.900 0.009 0.000 1.298 21 G CA -0.851 44.250 45.100 0.001 0.000 0.940 21 G HN 0.454 nan 8.290 nan 0.000 0.536 22 D N 0.034 120.350 120.400 -0.139 0.000 2.217 22 D HA 0.559 5.199 4.640 -0.000 0.000 0.243 22 D C -1.082 175.208 176.300 -0.017 0.000 1.054 22 D CA 0.207 54.171 54.000 -0.060 0.000 0.838 22 D CB 1.445 42.122 40.800 -0.205 0.000 1.162 22 D HN 0.297 nan 8.370 nan 0.000 0.472 23 Y N 1.665 122.189 120.300 0.373 0.000 2.555 23 Y HA 0.157 4.707 4.550 -0.000 0.000 0.326 23 Y C 0.978 177.014 175.900 0.228 0.000 0.984 23 Y CA -0.929 57.334 58.100 0.270 0.000 1.298 23 Y CB 0.560 39.126 38.460 0.177 0.000 1.094 23 Y HN 0.266 nan 8.280 nan 0.000 0.500 24 N N 1.376 120.173 118.700 0.162 0.000 2.327 24 N HA 0.173 4.913 4.740 -0.000 0.000 0.257 24 N C 0.972 176.478 175.510 -0.007 0.000 1.281 24 N CA -0.757 52.206 53.050 -0.144 0.000 0.942 24 N CB 1.228 39.571 38.487 -0.241 0.000 1.199 24 N HN 0.556 nan 8.380 nan 0.000 0.532 25 L N -0.287 120.902 121.223 -0.058 0.000 2.042 25 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 25 L C 2.646 179.528 176.870 0.020 0.000 1.076 25 L CA 1.869 56.707 54.840 -0.003 0.000 0.749 25 L CB -0.763 41.281 42.059 -0.026 0.000 0.893 25 L HN 0.869 nan 8.230 nan 0.000 0.432 26 A N -0.219 122.602 122.820 0.002 0.000 1.883 26 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 26 A C 2.372 179.983 177.584 0.045 0.000 1.186 26 A CA 2.017 54.062 52.037 0.013 0.000 0.624 26 A CB -0.640 18.360 19.000 -0.001 0.000 0.822 26 A HN 0.430 nan 8.150 nan 0.000 0.444 27 R N -0.579 119.962 120.500 0.069 0.000 2.092 27 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 27 R C 2.032 178.451 176.300 0.200 0.000 1.119 27 R CA 1.260 57.431 56.100 0.118 0.000 0.970 27 R CB -0.348 30.010 30.300 0.096 0.000 0.864 27 R HN 0.558 nan 8.270 nan 0.000 0.440 28 L N 0.556 121.897 121.223 0.197 0.000 2.046 28 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 28 L C 1.908 178.844 176.870 0.109 0.000 1.077 28 L CA 1.244 56.182 54.840 0.164 0.000 0.747 28 L CB -0.513 41.619 42.059 0.122 0.000 0.896 28 L HN 0.216 nan 8.230 nan 0.000 0.432 29 N N -0.206 118.537 118.700 0.073 0.000 2.223 29 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 29 N C 2.005 177.542 175.510 0.045 0.000 1.016 29 N CA 1.515 54.587 53.050 0.037 0.000 0.863 29 N CB -0.256 38.240 38.487 0.015 0.000 0.983 29 N HN 0.343 nan 8.380 nan 0.000 0.429 30 S N -0.446 115.294 115.700 0.067 0.000 2.507 30 S HA -0.006 4.463 4.470 -0.000 0.000 0.235 30 S C 1.499 176.153 174.600 0.090 0.000 0.988 30 S CA 0.588 58.828 58.200 0.066 0.000 0.944 30 S CB -0.278 62.962 63.200 0.066 0.000 0.762 30 S HN 0.284 nan 8.310 nan 0.000 0.526 31 L N 0.303 121.598 121.223 0.120 0.000 2.640 31 L HA 0.411 4.751 4.340 -0.000 0.000 0.230 31 L C 1.838 178.859 176.870 0.252 0.000 1.123 31 L CA 0.309 55.245 54.840 0.160 0.000 0.900 31 L CB -0.159 41.987 42.059 0.145 0.000 1.146 31 L HN 0.545 nan 8.230 nan 0.000 0.484 32 G N 0.204 109.078 108.800 0.125 0.000 2.175 32 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 32 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 32 G C 0.269 175.096 174.900 -0.122 0.000 0.982 32 G CA -0.007 45.049 45.100 -0.073 0.000 0.641 32 G HN 0.079 nan 8.290 nan 0.000 0.527 33 V N 2.262 122.249 119.914 0.122 0.000 2.508 33 V HA 0.499 4.619 4.120 -0.000 0.000 0.281 33 V C 1.118 177.232 176.094 0.034 0.000 1.041 33 V CA -0.152 62.221 62.300 0.121 0.000 1.016 33 V CB 1.257 33.157 31.823 0.129 0.000 0.984 33 V HN 0.346 nan 8.190 nan 0.000 0.478 34 L N 4.280 125.511 121.223 0.012 0.000 2.399 34 L HA 0.413 4.753 4.340 -0.000 0.000 0.265 34 L C 0.895 177.781 176.870 0.026 0.000 1.089 34 L CA -0.260 54.579 54.840 -0.001 0.000 0.802 34 L CB 0.648 42.692 42.059 -0.025 0.000 1.180 34 L HN 0.669 nan 8.230 nan 0.000 0.454 35 N N 0.702 119.412 118.700 0.017 0.000 2.453 35 N HA -0.073 4.667 4.740 -0.000 0.000 0.253 35 N C -0.616 174.910 175.510 0.028 0.000 1.252 35 N CA -0.350 52.715 53.050 0.025 0.000 0.917 35 N CB 0.521 39.014 38.487 0.010 0.000 1.117 35 N HN 0.589 nan 8.380 nan 0.000 0.442 36 D N 1.213 121.636 120.400 0.038 0.000 2.720 36 D HA -0.210 4.430 4.640 -0.000 0.000 0.229 36 D C -0.317 176.005 176.300 0.038 0.000 1.198 36 D CA 1.062 55.083 54.000 0.034 0.000 0.639 36 D CB -0.638 40.169 40.800 0.012 0.000 1.003 36 D HN 0.681 nan 8.370 nan 0.000 0.411 37 D N -1.439 118.994 120.400 0.055 0.000 2.186 37 D HA 0.148 4.788 4.640 -0.000 0.000 0.316 37 D C 0.636 176.984 176.300 0.080 0.000 1.071 37 D CA -0.270 53.765 54.000 0.057 0.000 0.869 37 D CB 0.498 41.326 40.800 0.047 0.000 1.623 37 D HN 0.245 nan 8.370 nan 0.000 0.531 38 I N 1.173 121.800 120.570 0.095 0.000 2.710 38 I HA 0.036 4.206 4.170 -0.000 0.000 0.286 38 I C 0.823 177.005 176.117 0.108 0.000 1.181 38 I CA 0.434 61.801 61.300 0.111 0.000 1.430 38 I CB 1.306 39.373 38.000 0.112 0.000 1.367 38 I HN -0.045 nan 8.210 nan 0.000 0.577 39 S N 2.223 117.986 115.700 0.105 0.000 2.593 39 S HA 0.138 4.608 4.470 -0.000 0.000 0.235 39 S C 0.069 174.695 174.600 0.042 0.000 1.059 39 S CA -0.097 58.145 58.200 0.070 0.000 0.953 39 S CB 0.453 63.677 63.200 0.040 0.000 0.897 39 S HN 0.838 nan 8.310 nan 0.000 0.507 40 S N 1.262 117.009 115.700 0.079 0.000 2.596 40 S HA 0.832 5.302 4.470 -0.000 0.000 0.270 40 S C -1.435 173.327 174.600 0.270 0.000 1.155 40 S CA -1.011 57.216 58.200 0.045 0.000 0.827 40 S CB 1.676 64.714 63.200 -0.270 0.000 1.130 40 S HN 0.442 nan 8.310 nan 0.000 0.467 41 L N -1.536 119.895 121.223 0.347 0.000 2.556 41 L HA 0.726 5.066 4.340 -0.000 0.000 0.257 41 L C -1.262 175.844 176.870 0.394 0.000 0.955 41 L CA -1.230 53.855 54.840 0.408 0.000 0.850 41 L CB 1.887 44.055 42.059 0.181 0.000 1.398 41 L HN 0.722 nan 8.230 nan 0.000 0.412 42 R N 2.715 123.386 120.500 0.285 0.000 2.346 42 R HA 0.713 5.053 4.340 -0.000 0.000 0.311 42 R C -1.008 175.315 176.300 0.039 0.000 0.983 42 R CA -0.741 55.401 56.100 0.070 0.000 0.880 42 R CB 1.888 32.184 30.300 -0.007 0.000 1.100 42 R HN 0.477 nan 8.270 nan 0.000 0.453 43 I N 2.816 123.399 120.570 0.022 0.000 2.382 43 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 43 I C 0.255 176.397 176.117 0.042 0.000 1.002 43 I CA -0.502 60.818 61.300 0.033 0.000 1.135 43 I CB 1.580 39.605 38.000 0.041 0.000 1.288 43 I HN 0.536 nan 8.210 nan 0.000 0.448 44 T N 5.867 120.460 114.554 0.064 0.000 2.901 44 T HA 0.060 4.410 4.350 -0.000 0.000 0.301 44 T C 0.454 175.269 174.700 0.191 0.000 1.012 44 T CA -0.072 62.091 62.100 0.106 0.000 1.135 44 T CB 0.492 69.417 68.868 0.095 0.000 0.936 44 T HN 0.527 nan 8.240 nan 0.000 0.539 45 Q N 1.432 121.296 119.800 0.106 0.000 2.304 45 Q HA 0.202 4.542 4.340 -0.000 0.000 0.315 45 Q C 1.207 177.223 176.000 0.025 0.000 1.075 45 Q CA 1.223 57.059 55.803 0.054 0.000 0.988 45 Q CB -0.257 28.492 28.738 0.019 0.000 1.146 45 Q HN 1.056 nan 8.270 nan 0.000 0.383 46 G N 2.583 111.326 108.800 -0.094 0.000 2.179 46 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 46 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 46 G C -0.831 173.682 174.900 -0.645 0.000 0.990 46 G CA 0.096 44.986 45.100 -0.349 0.000 0.646 46 G HN 0.602 nan 8.290 nan 0.000 0.517 47 Y N 0.072 120.364 120.300 -0.013 0.000 2.634 47 Y HA 0.731 5.281 4.550 -0.000 0.000 0.340 47 Y C 0.247 176.136 175.900 -0.017 0.000 1.058 47 Y CA -0.558 57.535 58.100 -0.011 0.000 1.081 47 Y CB 1.639 40.095 38.460 -0.008 0.000 1.295 47 Y HN 0.428 nan 8.280 nan 0.000 0.487 48 Q N 0.653 120.550 119.800 0.162 0.000 2.472 48 Q HA 0.891 5.231 4.340 -0.000 0.000 0.281 48 Q C -2.023 174.008 176.000 0.052 0.000 0.997 48 Q CA -1.406 54.437 55.803 0.067 0.000 0.828 48 Q CB 2.526 31.273 28.738 0.016 0.000 1.443 48 Q HN 0.744 nan 8.270 nan 0.000 0.390 49 A N 2.540 125.364 122.820 0.007 0.000 2.318 49 A HA 0.702 5.022 4.320 -0.000 0.000 0.324 49 A C -0.724 176.822 177.584 -0.064 0.000 1.170 49 A CA -0.835 51.199 52.037 -0.005 0.000 0.810 49 A CB 0.640 19.631 19.000 -0.016 0.000 1.198 49 A HN 0.683 nan 8.150 nan 0.000 0.484 50 I N 3.745 124.289 120.570 -0.042 0.000 2.307 50 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 50 I C -0.542 175.453 176.117 -0.204 0.000 1.021 50 I CA -0.139 61.057 61.300 -0.173 0.000 1.224 50 I CB 0.960 38.886 38.000 -0.123 0.000 1.376 50 I HN 0.496 nan 8.210 nan 0.000 0.470 51 L N 6.770 127.779 121.223 -0.357 0.000 2.334 51 L HA 0.443 4.783 4.340 -0.000 0.000 0.277 51 L C -0.980 175.763 176.870 -0.213 0.000 1.075 51 L CA -0.630 54.091 54.840 -0.198 0.000 0.804 51 L CB 0.644 42.513 42.059 -0.316 0.000 1.174 51 L HN 0.414 nan 8.230 nan 0.000 0.438 52 Y N 0.575 121.083 120.300 0.347 0.000 2.446 52 Y HA 0.228 4.778 4.550 -0.000 0.000 0.345 52 Y C 0.873 176.999 175.900 0.377 0.000 0.984 52 Y CA -0.699 57.640 58.100 0.398 0.000 1.058 52 Y CB 1.812 40.437 38.460 0.276 0.000 1.220 52 Y HN 0.500 nan 8.280 nan 0.000 0.455 53 Q N 0.810 120.845 119.800 0.393 0.000 2.079 53 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 53 Q C -0.394 175.666 176.000 0.101 0.000 0.974 53 Q CA 1.358 57.215 55.803 0.090 0.000 0.840 53 Q CB 0.110 28.796 28.738 -0.086 0.000 0.898 53 Q HN 0.725 nan 8.270 nan 0.000 0.430 54 D N 0.303 120.781 120.400 0.131 0.000 2.384 54 D HA 0.144 4.784 4.640 -0.000 0.000 0.250 54 D C -0.414 175.885 176.300 -0.002 0.000 1.029 54 D CA -0.567 53.462 54.000 0.048 0.000 0.990 54 D CB 0.846 41.659 40.800 0.021 0.000 1.175 54 D HN -0.113 nan 8.370 nan 0.000 0.532 55 D N -0.249 120.109 120.400 -0.071 0.000 2.361 55 D HA 0.002 4.642 4.640 -0.000 0.000 0.239 55 D C 0.272 176.377 176.300 -0.325 0.000 1.200 55 D CA 0.152 54.046 54.000 -0.176 0.000 0.915 55 D CB 0.298 41.019 40.800 -0.131 0.000 1.170 55 D HN 0.227 nan 8.370 nan 0.000 0.444 56 N N 1.599 119.936 118.700 -0.604 0.000 2.721 56 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 56 N C -0.183 174.835 175.510 -0.821 0.000 1.072 56 N CA 0.981 53.545 53.050 -0.810 0.000 0.710 56 N CB -1.625 36.673 38.487 -0.315 0.000 0.993 56 N HN 0.565 nan 8.380 nan 0.000 0.547 57 F N -3.242 116.502 119.950 -0.344 0.000 3.074 57 F HA -0.228 4.299 4.527 -0.000 0.000 0.287 57 F C 1.281 176.772 175.800 -0.515 0.000 0.932 57 F CA 0.639 58.068 58.000 -0.953 0.000 0.995 57 F CB -1.783 36.588 39.000 -1.048 0.000 0.966 57 F HN 0.267 nan 8.300 nan 0.000 0.721 58 G N -0.399 108.342 108.800 -0.099 0.000 2.509 58 G HA2 0.785 4.745 3.960 -0.000 0.000 0.328 58 G HA3 0.785 4.745 3.960 -0.000 0.000 0.328 58 G C 0.340 175.352 174.900 0.187 0.000 1.194 58 G CA 0.103 45.239 45.100 0.058 0.000 0.967 58 G HN 1.231 nan 8.290 nan 0.000 0.488 59 G N -1.003 107.894 108.800 0.162 0.000 2.693 59 G HA2 0.357 4.317 3.960 -0.000 0.000 0.226 59 G HA3 0.357 4.317 3.960 -0.000 0.000 0.226 59 G C 0.484 175.520 174.900 0.227 0.000 1.354 59 G CA 0.044 45.236 45.100 0.154 0.000 0.873 59 G HN 2.086 nan 8.290 nan 0.000 0.562 60 A N -0.309 122.611 122.820 0.166 0.000 2.425 60 A HA 0.746 5.066 4.320 -0.000 0.000 0.242 60 A C 0.987 178.806 177.584 0.391 0.000 1.077 60 A CA 1.433 53.597 52.037 0.213 0.000 0.781 60 A CB 0.170 19.240 19.000 0.117 0.000 1.020 60 A HN 2.511 nan 8.150 nan 0.000 0.494 61 S N -0.248 115.655 115.700 0.339 0.000 2.627 61 S HA 0.837 5.307 4.470 -0.000 0.000 0.283 61 S C -0.529 174.051 174.600 -0.033 0.000 1.127 61 S CA -0.205 58.061 58.200 0.111 0.000 0.863 61 S CB 1.925 64.930 63.200 -0.325 0.000 1.121 61 S HN 1.316 nan 8.310 nan 0.000 0.479 62 T N 0.573 114.827 114.554 -0.501 0.000 2.982 62 T HA 0.548 4.898 4.350 -0.000 0.000 0.321 62 T C -1.631 172.772 174.700 -0.495 0.000 1.229 62 T CA -0.450 61.330 62.100 -0.534 0.000 1.044 62 T CB 1.389 69.692 68.868 -0.941 0.000 1.184 62 T HN 0.716 nan 8.240 nan 0.000 0.477 63 V N 5.644 125.375 119.914 -0.306 0.000 2.439 63 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 63 V C -0.242 175.734 176.094 -0.196 0.000 1.039 63 V CA -0.834 61.334 62.300 -0.220 0.000 0.913 63 V CB 1.352 33.097 31.823 -0.131 0.000 0.983 63 V HN 0.677 nan 8.190 nan 0.000 0.460 64 I N 5.189 125.662 120.570 -0.162 0.000 2.354 64 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 64 I C 0.193 176.278 176.117 -0.053 0.000 1.007 64 I CA -0.344 60.889 61.300 -0.112 0.000 1.167 64 I CB 1.359 39.295 38.000 -0.106 0.000 1.320 64 I HN 0.839 nan 8.210 nan 0.000 0.458 65 N N 2.831 121.509 118.700 -0.038 0.000 2.200 65 N HA 0.089 4.829 4.740 -0.000 0.000 0.224 65 N C -0.116 175.394 175.510 -0.001 0.000 1.179 65 N CA -0.394 52.648 53.050 -0.014 0.000 0.877 65 N CB 0.643 39.117 38.487 -0.022 0.000 1.072 65 N HN 0.490 nan 8.380 nan 0.000 0.519 66 S N -1.597 114.105 115.700 0.003 0.000 2.565 66 S HA 0.361 4.831 4.470 -0.000 0.000 0.269 66 S C -1.620 173.001 174.600 0.034 0.000 1.153 66 S CA -1.049 57.160 58.200 0.014 0.000 0.835 66 S CB 1.207 64.412 63.200 0.008 0.000 1.122 66 S HN -0.063 nan 8.310 nan 0.000 0.462 67 D N 2.359 122.784 120.400 0.042 0.000 2.583 67 D HA 0.129 4.769 4.640 -0.000 0.000 0.232 67 D C -0.376 176.025 176.300 0.168 0.000 1.128 67 D CA 0.955 55.017 54.000 0.103 0.000 0.859 67 D CB 0.023 40.840 40.800 0.028 0.000 1.169 67 D HN 0.517 nan 8.370 nan 0.000 0.481 68 N N 0.695 119.527 118.700 0.220 0.000 2.483 68 N HA 0.021 4.761 4.740 -0.000 0.000 0.267 68 N C 0.470 176.022 175.510 0.070 0.000 0.998 68 N CA -0.360 52.764 53.050 0.124 0.000 0.918 68 N CB 1.146 39.667 38.487 0.057 0.000 1.215 68 N HN 0.179 nan 8.380 nan 0.000 0.500 69 S N 1.409 117.081 115.700 -0.048 0.000 2.522 69 S HA 0.061 4.531 4.470 -0.000 0.000 0.227 69 S C 0.771 175.177 174.600 -0.323 0.000 0.986 69 S CA -0.151 57.788 58.200 -0.435 0.000 0.929 69 S CB -0.136 62.891 63.200 -0.289 0.000 0.769 69 S HN 0.537 nan 8.310 nan 0.000 0.529 70 c N 1.320 119.838 118.600 -0.138 0.000 3.072 70 c HA 0.370 4.940 4.570 -0.000 0.000 0.400 70 c C -0.447 173.637 174.090 -0.010 0.000 1.075 70 c CA -1.126 55.155 56.329 -0.080 0.000 1.272 70 c CB -0.451 42.013 42.510 -0.077 0.000 1.670 70 c HN 0.623 nan 8.230 nan 0.000 0.516 71 L N 5.750 126.990 121.223 0.028 0.000 2.483 71 L HA 0.211 4.551 4.340 -0.000 0.000 0.276 71 L C 1.243 178.172 176.870 0.097 0.000 1.213 71 L CA 0.494 55.387 54.840 0.088 0.000 0.843 71 L CB 0.431 42.580 42.059 0.150 0.000 1.107 71 L HN 0.812 nan 8.230 nan 0.000 0.487 72 N N 0.279 119.061 118.700 0.137 0.000 2.294 72 N HA 0.034 4.774 4.740 -0.000 0.000 0.248 72 N C 0.453 176.021 175.510 0.097 0.000 1.300 72 N CA -0.490 52.627 53.050 0.111 0.000 0.925 72 N CB 0.423 38.985 38.487 0.124 0.000 1.188 72 N HN 0.491 nan 8.380 nan 0.000 0.512 73 T N -0.352 114.233 114.554 0.051 0.000 2.803 73 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 73 T C 1.663 176.343 174.700 -0.033 0.000 1.052 73 T CA 1.643 63.750 62.100 0.011 0.000 1.136 73 T CB -0.468 68.399 68.868 -0.002 0.000 0.864 73 T HN 0.591 nan 8.240 nan 0.000 0.467 74 T N -0.112 114.413 114.554 -0.048 0.000 2.904 74 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 74 T C 1.220 175.625 174.700 -0.491 0.000 1.059 74 T CA 0.840 62.791 62.100 -0.248 0.000 1.137 74 T CB -0.193 68.531 68.868 -0.241 0.000 0.879 74 T HN 0.596 nan 8.240 nan 0.000 0.467 75 W N 0.707 122.010 121.300 0.006 0.000 2.915 75 W HA 0.388 5.048 4.660 -0.000 0.000 0.276 75 W C 0.819 177.346 176.519 0.013 0.000 1.215 75 W CA -0.828 56.523 57.345 0.010 0.000 1.514 75 W CB 0.155 29.619 29.460 0.007 0.000 1.017 75 W HN -0.037 nan 8.180 nan 0.000 0.598 76 N N 1.932 120.729 118.700 0.163 0.000 2.483 76 N HA -0.044 4.696 4.740 -0.000 0.000 0.264 76 N C -0.138 175.411 175.510 0.065 0.000 1.197 76 N CA 1.052 54.168 53.050 0.109 0.000 0.927 76 N CB 0.330 38.859 38.487 0.069 0.000 1.065 76 N HN 0.048 nan 8.380 nan 0.000 0.461 77 D N 1.896 122.340 120.400 0.073 0.000 2.772 77 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 77 D C 0.183 176.502 176.300 0.031 0.000 1.143 77 D CA 0.730 54.759 54.000 0.049 0.000 0.700 77 D CB -0.215 40.602 40.800 0.027 0.000 1.076 77 D HN 0.623 nan 8.370 nan 0.000 0.430 78 K N -1.227 119.204 120.400 0.051 0.000 2.529 78 K HA 0.149 4.469 4.320 -0.000 0.000 0.215 78 K C 0.412 177.053 176.600 0.069 0.000 1.286 78 K CA -0.034 56.255 56.287 0.005 0.000 0.997 78 K CB 1.194 33.626 32.500 -0.115 0.000 1.063 78 K HN 0.050 nan 8.250 nan 0.000 0.590 79 V N 2.213 122.227 119.914 0.167 0.000 2.585 79 V HA 0.020 4.140 4.120 -0.000 0.000 0.296 79 V C 1.064 177.249 176.094 0.151 0.000 1.035 79 V CA 0.663 63.101 62.300 0.230 0.000 1.084 79 V CB 1.327 33.300 31.823 0.251 0.000 0.953 79 V HN 0.184 nan 8.190 nan 0.000 0.483 80 S N 1.842 117.637 115.700 0.158 0.000 2.589 80 S HA 0.209 4.679 4.470 -0.000 0.000 0.235 80 S C 0.337 174.980 174.600 0.072 0.000 1.051 80 S CA 0.270 58.523 58.200 0.088 0.000 0.978 80 S CB 0.533 63.760 63.200 0.045 0.000 0.929 80 S HN 0.946 nan 8.310 nan 0.000 0.523 81 S N 0.581 116.375 115.700 0.156 0.000 2.547 81 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 81 S C -1.385 173.475 174.600 0.434 0.000 1.150 81 S CA -0.885 57.402 58.200 0.145 0.000 0.850 81 S CB 1.295 64.338 63.200 -0.263 0.000 1.118 81 S HN 0.166 nan 8.310 nan 0.000 0.461 82 I N 0.736 121.625 120.570 0.533 0.000 2.802 82 I HA 0.557 4.727 4.170 -0.000 0.000 0.298 82 I C -0.539 175.935 176.117 0.596 0.000 1.176 82 I CA -0.840 60.779 61.300 0.531 0.000 1.025 82 I CB 2.601 40.753 38.000 0.253 0.000 1.243 82 I HN 0.564 nan 8.210 nan 0.000 0.424 83 R N 3.532 124.297 120.500 0.441 0.000 2.534 83 R HA 0.741 5.081 4.340 -0.000 0.000 0.301 83 R C -1.447 174.962 176.300 0.181 0.000 0.961 83 R CA -0.811 55.434 56.100 0.241 0.000 0.871 83 R CB 2.692 33.068 30.300 0.127 0.000 1.170 83 R HN 0.300 nan 8.270 nan 0.000 0.446 84 V N 5.537 125.557 119.914 0.177 0.000 2.448 84 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 84 V C 0.110 176.278 176.094 0.124 0.000 1.025 84 V CA -0.596 61.786 62.300 0.138 0.000 0.859 84 V CB 1.400 33.309 31.823 0.144 0.000 0.988 84 V HN 0.668 nan 8.190 nan 0.000 0.431 85 I N 1.515 122.161 120.570 0.127 0.000 3.174 85 I HA 0.984 5.154 4.170 -0.000 0.000 0.313 85 I C -0.029 176.196 176.117 0.181 0.000 1.155 85 I CA -1.292 60.083 61.300 0.125 0.000 0.977 85 I CB 2.285 40.321 38.000 0.061 0.000 1.248 85 I HN 0.552 nan 8.210 nan 0.000 0.453 86 A N 2.322 125.210 122.820 0.112 0.000 2.409 86 A HA 0.390 4.710 4.320 -0.000 0.000 0.262 86 A C -0.209 177.318 177.584 -0.094 0.000 1.113 86 A CA -0.107 51.905 52.037 -0.042 0.000 0.790 86 A CB 0.248 19.197 19.000 -0.086 0.000 1.046 86 A HN 0.894 nan 8.150 nan 0.000 0.496 87 N N 1.701 120.296 118.700 -0.175 0.000 2.205 87 N HA 0.599 5.339 4.740 -0.000 0.000 0.214 87 N C 0.464 175.891 175.510 -0.138 0.000 1.196 87 N CA 0.952 53.934 53.050 -0.113 0.000 1.092 87 N CB 0.566 39.010 38.487 -0.070 0.000 1.422 87 N HN 1.039 nan 8.380 nan 0.000 0.483 88 G N 0.000 108.715 108.800 -0.142 0.000 5.446 88 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 88 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 88 G CA 0.000 45.028 45.100 -0.120 0.000 0.502 88 G HN 0.000 nan 8.290 nan 0.000 0.925