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_A DATA FIRST_RESID 1 DATA SEQUENCE DVITVYKDcN YTGFSGGLTI GDYNLARLNS LGVLNDDISS LRITQGYQAI DATA SEQUENCE LYQDDNFGGA STVINSDNSc LNTTWNDKVS SIRVIA 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 0.000 176.191 176.300 -0.182 0.000 2.045 1 D CA 0.000 53.923 54.000 -0.128 0.000 0.868 1 D CB 0.000 40.730 40.800 -0.117 0.000 0.688 2 V N -2.522 117.235 119.914 -0.260 0.000 3.635 2 V HA 0.405 4.525 4.120 0.000 0.000 0.266 2 V C 0.477 176.457 176.094 -0.191 0.000 1.316 2 V CA 0.360 62.450 62.300 -0.350 0.000 1.060 2 V CB 0.577 31.857 31.823 -0.904 0.000 0.820 2 V HN 0.449 nan 8.190 nan 0.000 0.447 3 I N 0.933 121.408 120.570 -0.159 0.000 2.582 3 I HA 0.626 4.796 4.170 0.000 0.000 0.292 3 I C -0.751 175.286 176.117 -0.132 0.000 1.066 3 I CA 0.043 61.279 61.300 -0.107 0.000 1.053 3 I CB 1.802 39.739 38.000 -0.106 0.000 1.241 3 I HN 0.044 nan 8.210 nan 0.000 0.421 4 T N 5.035 119.531 114.554 -0.096 0.000 2.879 4 T HA 0.524 4.874 4.350 0.000 0.000 0.290 4 T C -0.299 174.284 174.700 -0.194 0.000 0.993 4 T CA -0.555 61.420 62.100 -0.209 0.000 0.975 4 T CB 2.098 70.824 68.868 -0.237 0.000 0.981 4 T HN 0.427 nan 8.240 nan 0.000 0.439 5 V N 1.795 121.541 119.914 -0.281 0.000 2.435 5 V HA 0.765 4.885 4.120 0.000 0.000 0.290 5 V C -1.429 174.524 176.094 -0.233 0.000 1.030 5 V CA -0.875 61.354 62.300 -0.118 0.000 0.881 5 V CB 0.452 32.245 31.823 -0.050 0.000 0.983 5 V HN 0.748 nan 8.190 nan 0.000 0.445 6 Y N 2.321 122.655 120.300 0.057 0.000 2.446 6 Y HA 0.515 5.065 4.550 0.000 0.000 0.338 6 Y C 1.287 177.228 175.900 0.068 0.000 1.055 6 Y CA -0.933 57.202 58.100 0.059 0.000 1.101 6 Y CB 2.193 40.690 38.460 0.062 0.000 1.221 6 Y HN 0.711 nan 8.280 nan 0.000 0.460 7 K N 0.429 120.978 120.400 0.249 0.000 2.057 7 K HA -0.086 4.234 4.320 0.000 0.000 0.206 7 K C -0.487 176.192 176.600 0.132 0.000 1.050 7 K CA 1.439 57.834 56.287 0.180 0.000 0.935 7 K CB 0.108 32.723 32.500 0.190 0.000 0.715 7 K HN 0.715 nan 8.250 nan 0.000 0.439 8 D N -0.567 119.908 120.400 0.125 0.000 2.384 8 D HA 0.149 4.789 4.640 0.000 0.000 0.250 8 D C -0.353 175.933 176.300 -0.024 0.000 1.029 8 D CA -0.589 53.439 54.000 0.047 0.000 0.990 8 D CB 1.343 42.163 40.800 0.033 0.000 1.175 8 D HN 0.107 nan 8.370 nan 0.000 0.532 9 c N -0.088 118.468 118.600 -0.074 0.000 2.649 9 c HA 0.084 4.654 4.570 0.000 0.000 0.377 9 c C 1.115 175.036 174.090 -0.281 0.000 1.321 9 c CA -0.025 56.201 56.329 -0.173 0.000 2.368 9 c CB -1.002 41.434 42.510 -0.124 0.000 2.597 9 c HN 0.796 nan 8.230 nan 0.000 0.678 10 N N -0.533 117.863 118.700 -0.508 0.000 2.776 10 N HA -0.209 4.531 4.740 0.000 0.000 0.250 10 N C -0.712 174.444 175.510 -0.590 0.000 1.112 10 N CA 0.590 53.293 53.050 -0.578 0.000 0.733 10 N CB -1.787 36.559 38.487 -0.235 0.000 1.097 10 N HN 0.865 nan 8.380 nan 0.000 0.558 11 Y N -2.797 117.239 120.300 -0.439 0.000 3.234 11 Y HA -0.289 4.261 4.550 0.000 0.000 0.207 11 Y C 0.748 176.203 175.900 -0.742 0.000 1.316 11 Y CA 0.823 58.263 58.100 -1.099 0.000 1.309 11 Y CB -2.628 35.245 38.460 -0.978 0.000 1.408 11 Y HN 0.410 nan 8.280 nan 0.000 0.544 12 T N -2.177 112.249 114.554 -0.213 0.000 2.887 12 T HA 0.894 5.244 4.350 0.000 0.000 0.292 12 T C 0.416 175.214 174.700 0.163 0.000 1.087 12 T CA -0.341 61.774 62.100 0.025 0.000 1.009 12 T CB 2.287 71.150 68.868 -0.008 0.000 1.203 12 T HN 1.698 nan 8.240 nan 0.000 0.518 13 G N 0.476 109.373 108.800 0.162 0.000 2.756 13 G HA2 0.073 4.033 3.960 0.000 0.000 0.678 13 G HA3 0.073 4.033 3.960 0.000 0.000 0.678 13 G C -0.607 174.425 174.900 0.220 0.000 1.349 13 G CA -0.607 44.602 45.100 0.182 0.000 0.847 13 G HN 1.221 nan 8.290 nan 0.000 0.548 14 F N 1.655 121.654 119.950 0.081 0.000 2.623 14 F HA 0.428 4.955 4.527 0.000 0.000 0.383 14 F C 1.213 177.017 175.800 0.006 0.000 1.077 14 F CA 1.085 59.110 58.000 0.041 0.000 1.268 14 F CB 0.543 39.555 39.000 0.020 0.000 1.053 14 F HN 1.137 nan 8.300 nan 0.000 0.571 15 S N 4.111 119.373 115.700 -0.729 0.000 2.568 15 S HA 0.899 5.369 4.470 0.000 0.000 0.293 15 S C -0.462 173.757 174.600 -0.635 0.000 1.089 15 S CA -0.383 57.444 58.200 -0.621 0.000 0.945 15 S CB 1.751 64.471 63.200 -0.802 0.000 1.077 15 S HN 1.055 nan 8.310 nan 0.000 0.485 16 G N -0.089 108.482 108.800 -0.381 0.000 2.590 16 G HA2 0.641 4.601 3.960 0.000 0.000 0.310 16 G HA3 0.641 4.601 3.960 0.000 0.000 0.310 16 G C -0.199 174.549 174.900 -0.253 0.000 1.347 16 G CA -0.746 44.219 45.100 -0.226 0.000 0.963 16 G HN 1.019 nan 8.290 nan 0.000 0.494 17 G N 0.461 109.142 108.800 -0.198 0.000 2.356 17 G HA2 0.597 4.557 3.960 0.000 0.000 0.298 17 G HA3 0.597 4.557 3.960 0.000 0.000 0.298 17 G C -0.354 174.444 174.900 -0.170 0.000 1.145 17 G CA -0.472 44.519 45.100 -0.182 0.000 0.850 17 G HN 0.645 nan 8.290 nan 0.000 0.487 18 L N 1.271 122.365 121.223 -0.214 0.000 2.341 18 L HA 0.741 5.081 4.340 0.000 0.000 0.267 18 L C 0.488 177.301 176.870 -0.094 0.000 1.009 18 L CA -1.006 53.681 54.840 -0.255 0.000 0.819 18 L CB 2.610 44.322 42.059 -0.579 0.000 1.323 18 L HN 0.703 nan 8.230 nan 0.000 0.425 19 T N -2.343 112.260 114.554 0.081 0.000 2.888 19 T HA 0.561 4.911 4.350 0.000 0.000 0.288 19 T C 0.043 174.818 174.700 0.125 0.000 1.063 19 T CA -0.895 61.219 62.100 0.023 0.000 1.010 19 T CB 1.375 70.258 68.868 0.026 0.000 1.214 19 T HN 0.210 nan 8.240 nan 0.000 0.533 20 I N 2.030 122.632 120.570 0.054 0.000 2.996 20 I HA 0.376 4.546 4.170 0.000 0.000 0.311 20 I C 1.349 177.532 176.117 0.111 0.000 1.219 20 I CA 1.702 63.064 61.300 0.104 0.000 1.452 20 I CB -0.822 37.237 38.000 0.099 0.000 1.319 20 I HN 1.269 nan 8.210 nan 0.000 0.564 21 G N 6.693 115.560 108.800 0.111 0.000 2.357 21 G HA2 0.030 3.990 3.960 0.000 0.000 0.289 21 G HA3 0.030 3.990 3.960 0.000 0.000 0.289 21 G C -1.643 173.272 174.900 0.026 0.000 1.302 21 G CA -0.836 44.271 45.100 0.012 0.000 0.936 21 G HN 0.473 nan 8.290 nan 0.000 0.513 22 D N -0.020 120.307 120.400 -0.121 0.000 2.192 22 D HA 0.568 5.208 4.640 0.000 0.000 0.246 22 D C -1.141 175.164 176.300 0.008 0.000 1.042 22 D CA 0.160 54.135 54.000 -0.042 0.000 0.847 22 D CB 1.566 42.236 40.800 -0.217 0.000 1.186 22 D HN 0.296 nan 8.370 nan 0.000 0.461 23 Y N 1.596 122.118 120.300 0.370 0.000 2.526 23 Y HA 0.156 4.706 4.550 0.000 0.000 0.328 23 Y C 0.944 176.980 175.900 0.226 0.000 0.995 23 Y CA -0.920 57.340 58.100 0.267 0.000 1.304 23 Y CB 0.662 39.227 38.460 0.176 0.000 1.096 23 Y HN 0.264 nan 8.280 nan 0.000 0.499 24 N N 1.552 120.346 118.700 0.157 0.000 2.364 24 N HA 0.195 4.935 4.740 0.000 0.000 0.264 24 N C 0.970 176.479 175.510 -0.002 0.000 1.263 24 N CA -0.765 52.204 53.050 -0.136 0.000 0.959 24 N CB 1.273 39.615 38.487 -0.242 0.000 1.204 24 N HN 0.562 nan 8.380 nan 0.000 0.550 25 L N -0.170 121.023 121.223 -0.051 0.000 2.013 25 L HA -0.266 4.074 4.340 0.000 0.000 0.212 25 L C 2.647 179.531 176.870 0.023 0.000 1.073 25 L CA 2.077 56.918 54.840 0.002 0.000 0.753 25 L CB -0.811 41.235 42.059 -0.022 0.000 0.890 25 L HN 0.876 nan 8.230 nan 0.000 0.432 26 A N -0.282 122.540 122.820 0.004 0.000 1.908 26 A HA -0.300 4.020 4.320 0.000 0.000 0.218 26 A C 2.367 179.978 177.584 0.045 0.000 1.181 26 A CA 2.050 54.096 52.037 0.014 0.000 0.627 26 A CB -0.650 18.349 19.000 -0.002 0.000 0.818 26 A HN 0.454 nan 8.150 nan 0.000 0.445 27 R N -0.537 120.004 120.500 0.067 0.000 2.092 27 R HA -0.018 4.322 4.340 0.000 0.000 0.231 27 R C 2.025 178.442 176.300 0.195 0.000 1.119 27 R CA 1.257 57.426 56.100 0.114 0.000 0.970 27 R CB -0.355 30.000 30.300 0.090 0.000 0.864 27 R HN 0.556 nan 8.270 nan 0.000 0.440 28 L N 0.639 121.980 121.223 0.196 0.000 2.046 28 L HA -0.205 4.135 4.340 0.000 0.000 0.208 28 L C 1.908 178.846 176.870 0.113 0.000 1.077 28 L CA 1.287 56.227 54.840 0.167 0.000 0.747 28 L CB -0.550 41.584 42.059 0.125 0.000 0.896 28 L HN 0.230 nan 8.230 nan 0.000 0.432 29 N N -0.175 118.570 118.700 0.075 0.000 2.223 29 N HA -0.170 4.570 4.740 0.000 0.000 0.185 29 N C 2.024 177.563 175.510 0.048 0.000 1.016 29 N CA 1.542 54.616 53.050 0.040 0.000 0.863 29 N CB -0.293 38.204 38.487 0.016 0.000 0.983 29 N HN 0.350 nan 8.380 nan 0.000 0.429 30 S N -0.310 115.431 115.700 0.068 0.000 2.469 30 S HA -0.025 4.445 4.470 0.000 0.000 0.238 30 S C 1.514 176.169 174.600 0.093 0.000 0.998 30 S CA 0.641 58.882 58.200 0.067 0.000 0.957 30 S CB -0.313 62.927 63.200 0.067 0.000 0.764 30 S HN 0.293 nan 8.310 nan 0.000 0.514 31 L N 0.341 121.638 121.223 0.123 0.000 2.640 31 L HA 0.397 4.737 4.340 0.000 0.000 0.230 31 L C 1.823 178.850 176.870 0.262 0.000 1.123 31 L CA 0.300 55.238 54.840 0.162 0.000 0.900 31 L CB -0.255 41.890 42.059 0.143 0.000 1.146 31 L HN 0.556 nan 8.230 nan 0.000 0.484 32 G N 0.337 109.220 108.800 0.139 0.000 2.176 32 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 32 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 32 G C 0.232 175.079 174.900 -0.088 0.000 0.979 32 G CA 0.002 45.073 45.100 -0.048 0.000 0.641 32 G HN 0.093 nan 8.290 nan 0.000 0.530 33 V N 2.098 122.090 119.914 0.130 0.000 2.488 33 V HA 0.521 4.641 4.120 0.000 0.000 0.277 33 V C 1.092 177.210 176.094 0.040 0.000 1.046 33 V CA -0.304 62.071 62.300 0.126 0.000 0.986 33 V CB 1.355 33.257 31.823 0.131 0.000 0.989 33 V HN 0.336 nan 8.190 nan 0.000 0.475 34 L N 4.266 125.501 121.223 0.019 0.000 2.399 34 L HA 0.405 4.746 4.340 0.000 0.000 0.265 34 L C 0.896 177.784 176.870 0.030 0.000 1.089 34 L CA -0.237 54.606 54.840 0.005 0.000 0.802 34 L CB 0.679 42.726 42.059 -0.019 0.000 1.180 34 L HN 0.672 nan 8.230 nan 0.000 0.454 35 N N 0.860 119.573 118.700 0.021 0.000 2.453 35 N HA -0.074 4.667 4.740 0.000 0.000 0.253 35 N C -0.612 174.916 175.510 0.031 0.000 1.252 35 N CA -0.331 52.736 53.050 0.029 0.000 0.917 35 N CB 0.529 39.024 38.487 0.013 0.000 1.117 35 N HN 0.585 nan 8.380 nan 0.000 0.442 36 D N 1.235 121.659 120.400 0.041 0.000 2.755 36 D HA -0.209 4.431 4.640 0.000 0.000 0.227 36 D C -0.314 176.010 176.300 0.039 0.000 1.211 36 D CA 1.056 55.078 54.000 0.037 0.000 0.663 36 D CB -0.640 40.169 40.800 0.014 0.000 0.983 36 D HN 0.687 nan 8.370 nan 0.000 0.407 37 D N -1.426 119.008 120.400 0.057 0.000 2.186 37 D HA 0.145 4.785 4.640 0.000 0.000 0.316 37 D C 0.601 176.949 176.300 0.081 0.000 1.071 37 D CA -0.258 53.777 54.000 0.058 0.000 0.869 37 D CB 0.488 41.318 40.800 0.049 0.000 1.623 37 D HN 0.251 nan 8.370 nan 0.000 0.531 38 I N 1.152 121.780 120.570 0.096 0.000 2.648 38 I HA 0.062 4.232 4.170 0.000 0.000 0.284 38 I C 0.813 176.994 176.117 0.107 0.000 1.153 38 I CA 0.407 61.774 61.300 0.112 0.000 1.426 38 I CB 1.368 39.437 38.000 0.115 0.000 1.381 38 I HN -0.055 nan 8.210 nan 0.000 0.571 39 S N 2.198 117.959 115.700 0.102 0.000 2.589 39 S HA 0.146 4.616 4.470 0.000 0.000 0.235 39 S C 0.022 174.642 174.600 0.034 0.000 1.051 39 S CA -0.125 58.114 58.200 0.065 0.000 0.978 39 S CB 0.430 63.652 63.200 0.037 0.000 0.929 39 S HN 0.837 nan 8.310 nan 0.000 0.523 40 S N 1.233 116.974 115.700 0.069 0.000 2.588 40 S HA 0.821 5.291 4.470 0.000 0.000 0.269 40 S C -1.449 173.301 174.600 0.250 0.000 1.157 40 S CA -1.027 57.189 58.200 0.027 0.000 0.824 40 S CB 1.646 64.672 63.200 -0.289 0.000 1.126 40 S HN 0.454 nan 8.310 nan 0.000 0.464 41 L N -1.501 119.915 121.223 0.322 0.000 2.556 41 L HA 0.740 5.080 4.340 0.000 0.000 0.257 41 L C -1.268 175.834 176.870 0.386 0.000 0.955 41 L CA -1.227 53.853 54.840 0.401 0.000 0.850 41 L CB 1.877 44.047 42.059 0.185 0.000 1.398 41 L HN 0.736 nan 8.230 nan 0.000 0.412 42 R N 2.639 123.317 120.500 0.297 0.000 2.407 42 R HA 0.736 5.076 4.340 0.000 0.000 0.303 42 R C -1.060 175.270 176.300 0.051 0.000 0.981 42 R CA -0.793 55.362 56.100 0.091 0.000 0.905 42 R CB 1.958 32.265 30.300 0.012 0.000 1.099 42 R HN 0.480 nan 8.270 nan 0.000 0.459 43 I N 2.567 123.154 120.570 0.028 0.000 2.411 43 I HA 0.161 4.331 4.170 0.000 0.000 0.284 43 I C 0.156 176.301 176.117 0.046 0.000 1.012 43 I CA -0.561 60.762 61.300 0.038 0.000 1.119 43 I CB 1.510 39.537 38.000 0.044 0.000 1.261 43 I HN 0.536 nan 8.210 nan 0.000 0.448 44 T N 6.499 121.093 114.554 0.067 0.000 2.888 44 T HA 0.109 4.459 4.350 0.000 0.000 0.301 44 T C 0.671 175.487 174.700 0.193 0.000 1.001 44 T CA -0.370 61.795 62.100 0.108 0.000 1.147 44 T CB 0.279 69.205 68.868 0.097 0.000 0.931 44 T HN 0.534 nan 8.240 nan 0.000 0.541 45 Q N 1.971 121.834 119.800 0.106 0.000 2.283 45 Q HA 0.290 4.630 4.340 0.000 0.000 0.301 45 Q C 1.063 177.078 176.000 0.026 0.000 1.063 45 Q CA 0.250 56.086 55.803 0.055 0.000 0.952 45 Q CB -0.043 28.706 28.738 0.017 0.000 1.166 45 Q HN 0.998 nan 8.270 nan 0.000 0.381 46 G N 1.673 110.414 108.800 -0.099 0.000 2.184 46 G HA2 -0.225 3.735 3.960 0.000 0.000 0.206 46 G HA3 -0.225 3.735 3.960 0.000 0.000 0.206 46 G C -0.622 173.863 174.900 -0.691 0.000 0.995 46 G CA -0.029 44.851 45.100 -0.366 0.000 0.651 46 G HN 0.633 nan 8.290 nan 0.000 0.511 47 Y N 0.130 120.423 120.300 -0.011 0.000 2.638 47 Y HA 0.733 5.284 4.550 0.000 0.000 0.339 47 Y C 0.235 176.127 175.900 -0.015 0.000 1.084 47 Y CA -0.543 57.552 58.100 -0.009 0.000 1.068 47 Y CB 1.637 40.094 38.460 -0.006 0.000 1.294 47 Y HN 0.436 nan 8.280 nan 0.000 0.480 48 Q N 0.628 120.524 119.800 0.161 0.000 2.522 48 Q HA 0.898 5.238 4.340 0.000 0.000 0.285 48 Q C -2.041 173.992 176.000 0.056 0.000 0.982 48 Q CA -1.429 54.415 55.803 0.068 0.000 0.805 48 Q CB 2.517 31.265 28.738 0.017 0.000 1.457 48 Q HN 0.749 nan 8.270 nan 0.000 0.394 49 A N 2.309 125.135 122.820 0.010 0.000 2.318 49 A HA 0.699 5.019 4.320 0.000 0.000 0.317 49 A C -0.772 176.776 177.584 -0.059 0.000 1.159 49 A CA -0.827 51.209 52.037 -0.001 0.000 0.799 49 A CB 0.662 19.655 19.000 -0.013 0.000 1.194 49 A HN 0.672 nan 8.150 nan 0.000 0.479 50 I N 3.717 124.266 120.570 -0.035 0.000 2.312 50 I HA 0.238 4.408 4.170 0.000 0.000 0.290 50 I C -0.496 175.490 176.117 -0.219 0.000 1.008 50 I CA -0.161 61.039 61.300 -0.167 0.000 1.226 50 I CB 0.999 38.941 38.000 -0.097 0.000 1.371 50 I HN 0.497 nan 8.210 nan 0.000 0.468 51 L N 6.798 127.783 121.223 -0.396 0.000 2.334 51 L HA 0.421 4.761 4.340 0.000 0.000 0.277 51 L C -0.997 175.693 176.870 -0.299 0.000 1.075 51 L CA -0.596 54.087 54.840 -0.261 0.000 0.804 51 L CB 0.663 42.478 42.059 -0.406 0.000 1.174 51 L HN 0.421 nan 8.230 nan 0.000 0.438 52 Y N 0.773 121.280 120.300 0.345 0.000 2.409 52 Y HA 0.221 4.771 4.550 0.000 0.000 0.343 52 Y C 0.868 177.006 175.900 0.396 0.000 0.973 52 Y CA -0.683 57.662 58.100 0.408 0.000 1.064 52 Y CB 1.817 40.449 38.460 0.287 0.000 1.207 52 Y HN 0.504 nan 8.280 nan 0.000 0.452 53 Q N 0.886 120.928 119.800 0.404 0.000 2.079 53 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 53 Q C -0.365 175.697 176.000 0.104 0.000 0.974 53 Q CA 1.369 57.224 55.803 0.088 0.000 0.840 53 Q CB 0.108 28.785 28.738 -0.101 0.000 0.898 53 Q HN 0.727 nan 8.270 nan 0.000 0.430 54 D N 0.426 120.906 120.400 0.134 0.000 2.384 54 D HA 0.143 4.783 4.640 0.000 0.000 0.250 54 D C -0.392 175.916 176.300 0.013 0.000 1.029 54 D CA -0.539 53.494 54.000 0.055 0.000 0.990 54 D CB 0.805 41.622 40.800 0.028 0.000 1.175 54 D HN -0.098 nan 8.370 nan 0.000 0.532 55 D N -0.291 120.073 120.400 -0.060 0.000 2.360 55 D HA 0.012 4.652 4.640 0.000 0.000 0.242 55 D C 0.289 176.402 176.300 -0.312 0.000 1.184 55 D CA 0.115 54.014 54.000 -0.167 0.000 0.930 55 D CB 0.301 41.025 40.800 -0.127 0.000 1.161 55 D HN 0.238 nan 8.370 nan 0.000 0.447 56 N N 1.623 119.961 118.700 -0.604 0.000 2.725 56 N HA -0.264 4.476 4.740 0.000 0.000 0.249 56 N C -0.185 174.850 175.510 -0.792 0.000 1.103 56 N CA 0.969 53.537 53.050 -0.803 0.000 0.707 56 N CB -1.670 36.631 38.487 -0.310 0.000 1.043 56 N HN 0.576 nan 8.380 nan 0.000 0.553 57 F N -3.081 116.685 119.950 -0.307 0.000 3.074 57 F HA -0.221 4.306 4.527 0.000 0.000 0.287 57 F C 1.256 176.792 175.800 -0.440 0.000 0.932 57 F CA 0.633 58.120 58.000 -0.856 0.000 0.995 57 F CB -1.790 36.608 39.000 -1.004 0.000 0.966 57 F HN 0.270 nan 8.300 nan 0.000 0.721 58 G N -0.423 108.349 108.800 -0.047 0.000 2.509 58 G HA2 0.799 4.759 3.960 0.000 0.000 0.328 58 G HA3 0.799 4.759 3.960 0.000 0.000 0.328 58 G C 0.310 175.330 174.900 0.201 0.000 1.194 58 G CA 0.059 45.209 45.100 0.084 0.000 0.967 58 G HN 1.243 nan 8.290 nan 0.000 0.488 59 G N -1.117 107.783 108.800 0.167 0.000 2.741 59 G HA2 0.359 4.320 3.960 0.000 0.000 0.222 59 G HA3 0.359 4.320 3.960 0.000 0.000 0.222 59 G C 0.489 175.524 174.900 0.225 0.000 1.364 59 G CA 0.025 45.218 45.100 0.154 0.000 0.866 59 G HN 2.104 nan 8.290 nan 0.000 0.555 60 A N -0.245 122.670 122.820 0.159 0.000 2.507 60 A HA 0.704 5.024 4.320 0.000 0.000 0.235 60 A C 1.049 178.868 177.584 0.391 0.000 1.070 60 A CA 1.564 53.725 52.037 0.206 0.000 0.768 60 A CB 0.075 19.138 19.000 0.104 0.000 1.011 60 A HN 2.538 nan 8.150 nan 0.000 0.502 61 S N -0.141 115.767 115.700 0.348 0.000 2.627 61 S HA 0.850 5.320 4.470 0.000 0.000 0.283 61 S C -0.508 174.069 174.600 -0.039 0.000 1.127 61 S CA -0.090 58.181 58.200 0.119 0.000 0.863 61 S CB 1.942 64.947 63.200 -0.326 0.000 1.121 61 S HN 1.407 nan 8.310 nan 0.000 0.479 62 T N 0.330 114.574 114.554 -0.517 0.000 2.932 62 T HA 0.568 4.918 4.350 0.000 0.000 0.318 62 T C -1.766 172.640 174.700 -0.491 0.000 1.265 62 T CA -0.448 61.334 62.100 -0.530 0.000 1.036 62 T CB 1.473 69.791 68.868 -0.917 0.000 1.209 62 T HN 0.743 nan 8.240 nan 0.000 0.484 63 V N 5.245 124.975 119.914 -0.308 0.000 2.427 63 V HA 0.563 4.683 4.120 0.000 0.000 0.286 63 V C -0.348 175.630 176.094 -0.193 0.000 1.034 63 V CA -0.866 61.302 62.300 -0.220 0.000 0.893 63 V CB 1.466 33.211 31.823 -0.130 0.000 0.982 63 V HN 0.677 nan 8.190 nan 0.000 0.452 64 I N 5.044 125.518 120.570 -0.159 0.000 2.355 64 I HA 0.370 4.540 4.170 0.000 0.000 0.288 64 I C 0.212 176.298 176.117 -0.052 0.000 0.999 64 I CA -0.351 60.884 61.300 -0.108 0.000 1.163 64 I CB 1.340 39.280 38.000 -0.100 0.000 1.316 64 I HN 0.834 nan 8.210 nan 0.000 0.454 65 N N 2.745 121.423 118.700 -0.036 0.000 2.200 65 N HA 0.089 4.829 4.740 0.000 0.000 0.224 65 N C -0.128 175.382 175.510 -0.000 0.000 1.179 65 N CA -0.391 52.651 53.050 -0.014 0.000 0.877 65 N CB 0.648 39.121 38.487 -0.023 0.000 1.072 65 N HN 0.506 nan 8.380 nan 0.000 0.519 66 S N -1.527 114.175 115.700 0.004 0.000 2.565 66 S HA 0.351 4.821 4.470 0.000 0.000 0.269 66 S C -1.641 172.979 174.600 0.034 0.000 1.153 66 S CA -1.066 57.143 58.200 0.014 0.000 0.835 66 S CB 1.230 64.435 63.200 0.008 0.000 1.122 66 S HN -0.066 nan 8.310 nan 0.000 0.462 67 D N 2.365 122.791 120.400 0.043 0.000 2.583 67 D HA 0.119 4.759 4.640 0.000 0.000 0.232 67 D C -0.350 176.048 176.300 0.164 0.000 1.128 67 D CA 0.998 55.061 54.000 0.105 0.000 0.859 67 D CB 0.016 40.836 40.800 0.033 0.000 1.169 67 D HN 0.523 nan 8.370 nan 0.000 0.481 68 N N 0.642 119.468 118.700 0.210 0.000 2.483 68 N HA 0.023 4.763 4.740 0.000 0.000 0.267 68 N C 0.428 175.964 175.510 0.043 0.000 0.998 68 N CA -0.388 52.728 53.050 0.111 0.000 0.918 68 N CB 1.178 39.693 38.487 0.047 0.000 1.215 68 N HN 0.170 nan 8.380 nan 0.000 0.500 69 S N 1.408 117.066 115.700 -0.070 0.000 2.522 69 S HA 0.068 4.538 4.470 0.000 0.000 0.227 69 S C 0.765 175.169 174.600 -0.326 0.000 0.986 69 S CA -0.157 57.773 58.200 -0.449 0.000 0.929 69 S CB -0.151 62.865 63.200 -0.307 0.000 0.769 69 S HN 0.537 nan 8.310 nan 0.000 0.529 70 c N 1.354 119.868 118.600 -0.144 0.000 3.072 70 c HA 0.375 4.945 4.570 0.000 0.000 0.400 70 c C -0.426 173.655 174.090 -0.015 0.000 1.075 70 c CA -1.133 55.146 56.329 -0.085 0.000 1.272 70 c CB -0.452 42.010 42.510 -0.080 0.000 1.670 70 c HN 0.622 nan 8.230 nan 0.000 0.516 71 L N 5.658 126.894 121.223 0.022 0.000 2.483 71 L HA 0.205 4.545 4.340 0.000 0.000 0.276 71 L C 1.246 178.171 176.870 0.091 0.000 1.213 71 L CA 0.505 55.393 54.840 0.080 0.000 0.843 71 L CB 0.429 42.574 42.059 0.142 0.000 1.107 71 L HN 0.814 nan 8.230 nan 0.000 0.487 72 N N 0.227 119.004 118.700 0.129 0.000 2.285 72 N HA 0.039 4.779 4.740 0.000 0.000 0.262 72 N C 0.463 176.029 175.510 0.094 0.000 1.299 72 N CA -0.469 52.644 53.050 0.105 0.000 0.930 72 N CB 0.376 38.933 38.487 0.116 0.000 1.157 72 N HN 0.493 nan 8.380 nan 0.000 0.532 73 T N -0.474 114.110 114.554 0.051 0.000 2.881 73 T HA -0.120 4.230 4.350 0.000 0.000 0.270 73 T C 1.674 176.359 174.700 -0.026 0.000 1.068 73 T CA 1.596 63.704 62.100 0.014 0.000 1.131 73 T CB -0.470 68.398 68.868 0.000 0.000 0.871 73 T HN 0.580 nan 8.240 nan 0.000 0.479 74 T N -0.081 114.453 114.554 -0.033 0.000 2.904 74 T HA -0.034 4.316 4.350 0.000 0.000 0.267 74 T C 1.204 175.636 174.700 -0.447 0.000 1.059 74 T CA 0.837 62.804 62.100 -0.221 0.000 1.137 74 T CB -0.192 68.552 68.868 -0.207 0.000 0.879 74 T HN 0.594 nan 8.240 nan 0.000 0.467 75 W N 0.919 122.221 121.300 0.004 0.000 2.993 75 W HA 0.394 5.054 4.660 0.000 0.000 0.290 75 W C 0.658 177.184 176.519 0.011 0.000 1.203 75 W CA -0.958 56.391 57.345 0.007 0.000 1.582 75 W CB -0.056 29.406 29.460 0.004 0.000 1.033 75 W HN 0.006 nan 8.180 nan 0.000 0.594 76 N N 1.649 120.446 118.700 0.163 0.000 2.483 76 N HA -0.025 4.715 4.740 0.000 0.000 0.264 76 N C 0.024 175.573 175.510 0.066 0.000 1.197 76 N CA 0.997 54.112 53.050 0.108 0.000 0.927 76 N CB 0.186 38.713 38.487 0.067 0.000 1.065 76 N HN -0.036 nan 8.380 nan 0.000 0.461 77 D N 1.742 122.186 120.400 0.074 0.000 2.772 77 D HA -0.177 4.464 4.640 0.000 0.000 0.233 77 D C -0.119 176.201 176.300 0.034 0.000 1.143 77 D CA 0.662 54.692 54.000 0.050 0.000 0.700 77 D CB -0.320 40.496 40.800 0.028 0.000 1.076 77 D HN 0.644 nan 8.370 nan 0.000 0.430 78 K N -1.192 119.240 120.400 0.054 0.000 2.529 78 K HA 0.151 4.471 4.320 0.000 0.000 0.215 78 K C 0.433 177.076 176.600 0.071 0.000 1.286 78 K CA -0.033 56.258 56.287 0.007 0.000 0.997 78 K CB 1.189 33.620 32.500 -0.115 0.000 1.063 78 K HN 0.050 nan 8.250 nan 0.000 0.590 79 V N 2.191 122.210 119.914 0.173 0.000 2.585 79 V HA 0.011 4.131 4.120 0.000 0.000 0.296 79 V C 1.072 177.261 176.094 0.158 0.000 1.035 79 V CA 0.689 63.132 62.300 0.239 0.000 1.084 79 V CB 1.311 33.289 31.823 0.258 0.000 0.953 79 V HN 0.185 nan 8.190 nan 0.000 0.483 80 S N 1.757 117.558 115.700 0.168 0.000 2.604 80 S HA 0.221 4.691 4.470 0.000 0.000 0.235 80 S C 0.302 174.951 174.600 0.082 0.000 1.043 80 S CA 0.279 58.537 58.200 0.097 0.000 0.997 80 S CB 0.521 63.753 63.200 0.053 0.000 0.956 80 S HN 0.959 nan 8.310 nan 0.000 0.535 81 S N 0.547 116.349 115.700 0.169 0.000 2.552 81 S HA 0.747 5.217 4.470 0.000 0.000 0.272 81 S C -1.435 173.429 174.600 0.439 0.000 1.150 81 S CA -0.894 57.404 58.200 0.162 0.000 0.849 81 S CB 1.250 64.313 63.200 -0.228 0.000 1.113 81 S HN 0.161 nan 8.310 nan 0.000 0.458 82 I N 0.652 121.543 120.570 0.536 0.000 2.722 82 I HA 0.549 4.719 4.170 0.000 0.000 0.295 82 I C -0.578 175.886 176.117 0.577 0.000 1.161 82 I CA -0.815 60.803 61.300 0.529 0.000 1.032 82 I CB 2.588 40.740 38.000 0.252 0.000 1.244 82 I HN 0.560 nan 8.210 nan 0.000 0.421 83 R N 3.734 124.497 120.500 0.439 0.000 2.534 83 R HA 0.692 5.033 4.340 0.000 0.000 0.301 83 R C -1.166 175.242 176.300 0.180 0.000 0.961 83 R CA -0.798 55.441 56.100 0.233 0.000 0.871 83 R CB 2.607 32.977 30.300 0.117 0.000 1.170 83 R HN 0.490 nan 8.270 nan 0.000 0.446 84 V N 2.302 122.320 119.914 0.174 0.000 2.448 84 V HA 0.744 4.864 4.120 0.000 0.000 0.295 84 V C 0.001 176.172 176.094 0.127 0.000 1.025 84 V CA -0.740 61.642 62.300 0.137 0.000 0.859 84 V CB 1.209 33.113 31.823 0.135 0.000 0.988 84 V HN 0.783 nan 8.190 nan 0.000 0.431 85 I N 1.787 122.435 120.570 0.130 0.000 3.174 85 I HA 1.029 5.199 4.170 0.000 0.000 0.313 85 I C 0.300 176.519 176.117 0.170 0.000 1.155 85 I CA -1.116 60.258 61.300 0.123 0.000 0.977 85 I CB 1.922 39.958 38.000 0.059 0.000 1.248 85 I HN 0.822 nan 8.210 nan 0.000 0.453 86 A N 0.000 122.879 122.820 0.098 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 86 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486