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 3i9h_1_E DATA FIRST_RESID 1 DATA SEQUENCE TKAVTFYEDI NYGGASVSLQ PGNYTLSQLN TAKIPNDWMT SLKVPSGWTV DATA SEQUENCE DVYENDNFTG TKWTYTSDTP WVGNDANDKM TSVKIYST 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.754 174.700 0.091 0.000 1.109 1 T CA 0.000 62.166 62.100 0.110 0.000 1.349 1 T CB 0.000 68.926 68.868 0.097 0.000 0.612 2 K N 1.198 121.684 120.400 0.142 0.000 2.331 2 K HA 1.006 5.326 4.320 0.000 0.000 0.238 2 K C -0.655 175.951 176.600 0.010 0.000 1.058 2 K CA -0.958 55.315 56.287 -0.024 0.000 0.871 2 K CB 1.963 34.309 32.500 -0.256 0.000 1.292 2 K HN 0.748 nan 8.250 nan 0.000 0.470 3 A N 0.063 122.751 122.820 -0.219 0.000 2.606 3 A HA 0.564 4.885 4.320 0.000 0.000 0.293 3 A C -1.285 176.126 177.584 -0.288 0.000 1.082 3 A CA -0.659 51.315 52.037 -0.104 0.000 0.685 3 A CB 1.312 20.318 19.000 0.010 0.000 1.284 3 A HN 0.224 nan 8.150 nan 0.000 0.408 4 V N 1.090 120.921 119.914 -0.138 0.000 2.567 4 V HA 0.591 4.711 4.120 0.000 0.000 0.289 4 V C 0.113 175.987 176.094 -0.367 0.000 1.049 4 V CA -0.019 62.114 62.300 -0.278 0.000 0.969 4 V CB 1.639 33.338 31.823 -0.207 0.000 0.995 4 V HN 0.900 nan 8.190 nan 0.000 0.471 5 T N 5.480 119.771 114.554 -0.438 0.000 2.786 5 T HA 0.596 4.946 4.350 0.000 0.000 0.283 5 T C -0.706 173.685 174.700 -0.515 0.000 0.992 5 T CA -0.088 61.768 62.100 -0.407 0.000 0.954 5 T CB 0.522 69.207 68.868 -0.306 0.000 0.934 5 T HN 0.275 nan 8.240 nan 0.000 0.440 6 F N 2.471 122.337 119.950 -0.139 0.000 2.421 6 F HA 0.584 5.111 4.527 0.000 0.000 0.337 6 F C -0.166 175.556 175.800 -0.131 0.000 1.105 6 F CA -0.908 57.097 58.000 0.009 0.000 1.049 6 F CB 0.940 40.059 39.000 0.198 0.000 1.139 6 F HN 0.481 nan 8.300 nan 0.000 0.479 7 Y N 0.578 120.950 120.300 0.119 0.000 2.468 7 Y HA 0.214 4.764 4.550 0.000 0.000 0.342 7 Y C 1.216 176.707 175.900 -0.682 0.000 1.021 7 Y CA -0.983 57.042 58.100 -0.124 0.000 1.079 7 Y CB 1.598 40.045 38.460 -0.022 0.000 1.226 7 Y HN 0.695 nan 8.280 nan 0.000 0.460 8 E N 0.792 120.543 120.200 -0.748 0.000 2.072 8 E HA -0.118 4.233 4.350 0.000 0.000 0.191 8 E C -0.521 175.741 176.600 -0.565 0.000 0.985 8 E CA 1.201 56.876 56.400 -1.207 0.000 0.801 8 E CB 0.263 29.574 29.700 -0.649 0.000 0.750 8 E HN 0.679 nan 8.360 nan 0.000 0.452 9 D N 0.012 120.258 120.400 -0.257 0.000 2.467 9 D HA 0.167 4.807 4.640 0.000 0.000 0.245 9 D C 0.093 176.309 176.300 -0.140 0.000 1.038 9 D CA -0.718 53.184 54.000 -0.163 0.000 1.038 9 D CB 0.990 41.718 40.800 -0.119 0.000 1.278 9 D HN 0.049 nan 8.370 nan 0.000 0.564 10 I N 1.321 121.824 120.570 -0.113 0.000 2.892 10 I HA -0.099 4.071 4.170 0.000 0.000 0.287 10 I C 0.664 176.609 176.117 -0.287 0.000 1.205 10 I CA 0.439 61.655 61.300 -0.140 0.000 1.409 10 I CB -0.106 37.756 38.000 -0.230 0.000 1.367 10 I HN 0.457 nan 8.210 nan 0.000 0.597 11 N N 5.169 123.594 118.700 -0.459 0.000 2.725 11 N HA -0.286 4.455 4.740 0.000 0.000 0.249 11 N C -0.355 174.815 175.510 -0.567 0.000 1.103 11 N CA 1.376 54.084 53.050 -0.571 0.000 0.707 11 N CB -1.515 36.812 38.487 -0.266 0.000 1.043 11 N HN 0.670 nan 8.380 nan 0.000 0.553 12 Y N -3.881 116.186 120.300 -0.389 0.000 3.389 12 Y HA -0.259 4.291 4.550 0.001 0.000 0.213 12 Y C 1.328 176.915 175.900 -0.521 0.000 1.272 12 Y CA 0.563 58.120 58.100 -0.906 0.000 1.444 12 Y CB -1.660 36.048 38.460 -1.252 0.000 1.445 12 Y HN 0.328 nan 8.280 nan 0.000 0.583 13 G N -0.391 108.324 108.800 -0.142 0.000 2.491 13 G HA2 0.718 4.679 3.960 0.000 0.000 0.327 13 G HA3 0.718 4.679 3.960 0.000 0.000 0.327 13 G C 0.535 175.471 174.900 0.060 0.000 1.189 13 G CA 0.192 45.279 45.100 -0.023 0.000 0.956 13 G HN 1.156 nan 8.290 nan 0.000 0.491 14 G N -0.859 107.982 108.800 0.069 0.000 2.642 14 G HA2 0.332 4.292 3.960 0.000 0.000 0.231 14 G HA3 0.332 4.292 3.960 0.000 0.000 0.231 14 G C 0.547 175.546 174.900 0.164 0.000 1.338 14 G CA 0.121 45.271 45.100 0.083 0.000 0.883 14 G HN 2.089 nan 8.290 nan 0.000 0.570 15 A N -0.319 122.618 122.820 0.195 0.000 2.425 15 A HA 0.733 5.053 4.320 0.000 0.000 0.242 15 A C 0.936 178.718 177.584 0.330 0.000 1.077 15 A CA 1.483 53.687 52.037 0.278 0.000 0.781 15 A CB 0.175 19.398 19.000 0.373 0.000 1.020 15 A HN 2.520 nan 8.150 nan 0.000 0.494 16 S N -0.261 115.574 115.700 0.226 0.000 2.588 16 S HA 0.758 5.228 4.470 0.000 0.000 0.275 16 S C -1.081 173.559 174.600 0.065 0.000 1.130 16 S CA -0.641 57.594 58.200 0.058 0.000 0.855 16 S CB 1.606 64.565 63.200 -0.401 0.000 1.116 16 S HN 1.126 nan 8.310 nan 0.000 0.472 17 V N 1.446 121.396 119.914 0.061 0.000 2.808 17 V HA 0.654 4.774 4.120 0.000 0.000 0.308 17 V C -0.630 175.487 176.094 0.039 0.000 1.099 17 V CA -0.581 61.742 62.300 0.040 0.000 0.920 17 V CB 2.320 34.156 31.823 0.021 0.000 1.014 17 V HN 1.024 nan 8.190 nan 0.000 0.425 18 S N 5.178 120.876 115.700 -0.003 0.000 2.454 18 S HA 0.824 5.295 4.470 0.000 0.000 0.306 18 S C -0.703 173.913 174.600 0.027 0.000 1.100 18 S CA -0.530 57.662 58.200 -0.014 0.000 1.087 18 S CB 1.162 64.335 63.200 -0.045 0.000 1.019 18 S HN 0.503 nan 8.310 nan 0.000 0.480 19 L N 2.530 123.789 121.223 0.060 0.000 2.388 19 L HA 0.477 4.818 4.340 0.000 0.000 0.264 19 L C -0.054 176.925 176.870 0.182 0.000 0.998 19 L CA -0.859 54.013 54.840 0.054 0.000 0.817 19 L CB 1.966 43.939 42.059 -0.143 0.000 1.338 19 L HN 0.560 nan 8.230 nan 0.000 0.414 20 Q N 1.569 121.515 119.800 0.243 0.000 2.222 20 Q HA 0.358 4.699 4.340 0.000 0.000 0.211 20 Q C -2.325 173.883 176.000 0.346 0.000 1.013 20 Q CA -1.736 54.258 55.803 0.318 0.000 0.993 20 Q CB 0.195 29.072 28.738 0.232 0.000 1.151 20 Q HN 0.328 nan 8.270 nan 0.000 0.544 21 P HA 0.124 nan 4.420 nan 0.000 0.266 21 P C -0.607 176.712 177.300 0.031 0.000 1.195 21 P CA 0.505 63.597 63.100 -0.013 0.000 0.768 21 P CB 0.483 32.006 31.700 -0.295 0.000 0.838 22 G N 1.707 110.479 108.800 -0.046 0.000 2.320 22 G HA2 0.171 4.131 3.960 0.000 0.000 0.297 22 G HA3 0.171 4.131 3.960 0.000 0.000 0.297 22 G C -1.920 172.743 174.900 -0.394 0.000 1.344 22 G CA -0.717 44.199 45.100 -0.307 0.000 0.851 22 G HN 0.379 nan 8.290 nan 0.000 0.567 23 N N 0.420 118.776 118.700 -0.574 0.000 2.564 23 N HA 0.438 5.179 4.740 0.000 0.000 0.248 23 N C -1.579 173.834 175.510 -0.162 0.000 0.986 23 N CA -0.229 52.593 53.050 -0.380 0.000 0.921 23 N CB 1.216 39.359 38.487 -0.573 0.000 1.136 23 N HN 0.404 nan 8.380 nan 0.000 0.509 24 Y N 0.301 120.774 120.300 0.288 0.000 2.335 24 Y HA 0.271 4.821 4.550 0.000 0.000 0.339 24 Y C 1.586 177.600 175.900 0.190 0.000 0.987 24 Y CA -0.910 57.325 58.100 0.225 0.000 1.140 24 Y CB 0.915 39.437 38.460 0.103 0.000 1.173 24 Y HN 0.288 nan 8.280 nan 0.000 0.486 25 T N -0.531 114.109 114.554 0.144 0.000 2.788 25 T HA 0.163 4.513 4.350 0.000 0.000 0.280 25 T C 1.099 175.769 174.700 -0.049 0.000 0.984 25 T CA -0.755 61.272 62.100 -0.123 0.000 0.972 25 T CB 0.841 69.609 68.868 -0.165 0.000 1.039 25 T HN 0.631 nan 8.240 nan 0.000 0.530 26 L N 1.374 122.535 121.223 -0.103 0.000 1.990 26 L HA -0.104 4.237 4.340 0.000 0.000 0.213 26 L C 2.775 179.611 176.870 -0.057 0.000 1.072 26 L CA 2.820 57.617 54.840 -0.071 0.000 0.755 26 L CB -1.360 40.655 42.059 -0.074 0.000 0.889 26 L HN 0.965 nan 8.230 nan 0.000 0.432 27 S N -1.415 114.254 115.700 -0.051 0.000 2.399 27 S HA -0.264 4.207 4.470 0.000 0.000 0.231 27 S C 1.861 176.449 174.600 -0.020 0.000 1.022 27 S CA 1.354 59.531 58.200 -0.039 0.000 0.983 27 S CB -0.726 62.453 63.200 -0.035 0.000 0.803 27 S HN 0.729 nan 8.310 nan 0.000 0.480 28 Q N 0.728 120.535 119.800 0.012 0.000 2.123 28 Q HA 0.184 4.524 4.340 0.000 0.000 0.199 28 Q C 2.279 178.308 176.000 0.048 0.000 0.966 28 Q CA 1.169 57.011 55.803 0.066 0.000 0.845 28 Q CB -0.390 28.434 28.738 0.144 0.000 0.907 28 Q HN 0.530 nan 8.270 nan 0.000 0.439 29 L N 0.741 121.964 121.223 0.001 0.000 2.093 29 L HA -0.173 4.168 4.340 0.000 0.000 0.208 29 L C 1.875 178.654 176.870 -0.151 0.000 1.085 29 L CA 0.631 55.409 54.840 -0.105 0.000 0.755 29 L CB -0.394 41.579 42.059 -0.142 0.000 0.904 29 L HN 0.270 nan 8.230 nan 0.000 0.435 30 N N -0.461 118.167 118.700 -0.120 0.000 2.084 30 N HA -0.145 4.596 4.740 0.000 0.000 0.190 30 N C 1.829 177.273 175.510 -0.111 0.000 1.030 30 N CA 1.799 54.768 53.050 -0.135 0.000 0.849 30 N CB -0.587 37.841 38.487 -0.098 0.000 1.012 30 N HN 0.213 nan 8.380 nan 0.000 0.423 31 T N 0.796 115.310 114.554 -0.067 0.000 2.803 31 T HA -0.069 4.282 4.350 0.000 0.000 0.269 31 T C 1.591 176.258 174.700 -0.054 0.000 1.052 31 T CA 1.295 63.368 62.100 -0.045 0.000 1.136 31 T CB -0.250 68.611 68.868 -0.012 0.000 0.864 31 T HN 0.351 nan 8.240 nan 0.000 0.467 32 A N 0.549 123.326 122.820 -0.072 0.000 2.259 32 A HA 0.220 4.540 4.320 0.000 0.000 0.208 32 A C 0.972 178.473 177.584 -0.137 0.000 1.201 32 A CA 0.279 52.264 52.037 -0.087 0.000 0.824 32 A CB -0.408 18.528 19.000 -0.107 0.000 0.838 32 A HN 0.561 nan 8.150 nan 0.000 0.485 33 K N -1.724 118.578 120.400 -0.164 0.000 3.423 33 K HA -0.141 4.179 4.320 0.000 0.000 0.306 33 K C -0.598 175.760 176.600 -0.403 0.000 1.331 33 K CA 0.961 57.119 56.287 -0.215 0.000 0.905 33 K CB -1.899 30.513 32.500 -0.146 0.000 1.332 33 K HN 0.555 nan 8.250 nan 0.000 0.473 34 I N 1.889 122.183 120.570 -0.461 0.000 2.307 34 I HA 0.216 4.387 4.170 0.000 0.000 0.289 34 I C -2.154 173.577 176.117 -0.643 0.000 1.021 34 I CA -2.333 58.499 61.300 -0.779 0.000 1.224 34 I CB 1.073 38.727 38.000 -0.577 0.000 1.376 34 I HN -0.193 nan 8.210 nan 0.000 0.470 35 P HA 0.073 nan 4.420 nan 0.000 0.274 35 P C -0.574 176.603 177.300 -0.205 0.000 1.256 35 P CA -0.467 62.380 63.100 -0.422 0.000 0.795 35 P CB 0.510 31.975 31.700 -0.391 0.000 1.038 36 N N 1.391 120.046 118.700 -0.075 0.000 2.482 36 N HA 0.003 4.743 4.740 0.000 0.000 0.260 36 N C -0.381 175.185 175.510 0.092 0.000 1.236 36 N CA 0.402 53.454 53.050 0.003 0.000 0.938 36 N CB -0.514 37.973 38.487 0.000 0.000 1.128 36 N HN 0.370 nan 8.380 nan 0.000 0.448 37 D N 1.148 121.615 120.400 0.111 0.000 2.740 37 D HA -0.247 4.393 4.640 0.000 0.000 0.231 37 D C 0.155 176.581 176.300 0.210 0.000 1.194 37 D CA 0.530 54.608 54.000 0.129 0.000 0.673 37 D CB -0.967 39.888 40.800 0.092 0.000 0.995 37 D HN 0.725 nan 8.370 nan 0.000 0.411 38 W N 0.021 121.311 121.300 -0.018 0.000 3.231 38 W HA 0.201 4.861 4.660 0.000 0.000 0.234 38 W C 0.519 177.040 176.519 0.003 0.000 1.099 38 W CA -0.387 56.955 57.345 -0.006 0.000 1.467 38 W CB 0.267 29.722 29.460 -0.009 0.000 0.800 38 W HN 0.004 nan 8.180 nan 0.000 0.739 39 M N 2.545 122.293 119.600 0.246 0.000 2.238 39 M HA 0.116 4.597 4.480 0.000 0.000 0.350 39 M C 0.077 176.287 176.300 -0.149 0.000 1.321 39 M CA 1.113 56.398 55.300 -0.025 0.000 1.097 39 M CB 1.355 34.077 32.600 0.203 0.000 1.713 39 M HN 0.080 nan 8.290 nan 0.000 0.455 40 T N 1.924 116.352 114.554 -0.211 0.000 2.987 40 T HA 0.145 4.495 4.350 0.000 0.000 0.248 40 T C 0.058 174.677 174.700 -0.136 0.000 0.997 40 T CA 0.417 62.426 62.100 -0.152 0.000 1.013 40 T CB 0.302 69.136 68.868 -0.057 0.000 1.077 40 T HN 0.821 nan 8.240 nan 0.000 0.483 41 S N 1.271 116.915 115.700 -0.094 0.000 2.579 41 S HA 0.831 5.301 4.470 0.000 0.000 0.272 41 S C -1.449 173.241 174.600 0.149 0.000 1.141 41 S CA -1.085 57.062 58.200 -0.089 0.000 0.843 41 S CB 2.111 65.111 63.200 -0.335 0.000 1.122 41 S HN 0.456 nan 8.310 nan 0.000 0.468 42 L N -1.696 119.636 121.223 0.183 0.000 2.622 42 L HA 0.754 5.095 4.340 0.000 0.000 0.258 42 L C -1.761 175.225 176.870 0.194 0.000 0.996 42 L CA -1.153 53.806 54.840 0.198 0.000 0.858 42 L CB 1.934 43.921 42.059 -0.120 0.000 1.449 42 L HN 0.668 nan 8.230 nan 0.000 0.411 43 K N 1.578 122.006 120.400 0.046 0.000 2.323 43 K HA 0.697 5.017 4.320 0.000 0.000 0.259 43 K C -1.427 175.079 176.600 -0.158 0.000 0.947 43 K CA -0.794 55.451 56.287 -0.070 0.000 0.819 43 K CB 2.724 35.143 32.500 -0.136 0.000 1.109 43 K HN 0.468 nan 8.250 nan 0.000 0.429 44 V N 4.662 124.508 119.914 -0.114 0.000 2.417 44 V HA 0.264 4.384 4.120 0.000 0.000 0.291 44 V C -2.244 173.720 176.094 -0.216 0.000 1.024 44 V CA -2.311 59.916 62.300 -0.121 0.000 0.861 44 V CB 1.362 33.215 31.823 0.050 0.000 0.985 44 V HN 0.637 nan 8.190 nan 0.000 0.436 45 P HA 0.105 nan 4.420 nan 0.000 0.267 45 P C -0.117 176.989 177.300 -0.324 0.000 1.200 45 P CA 0.086 62.806 63.100 -0.633 0.000 0.772 45 P CB 0.337 31.142 31.700 -1.492 0.000 0.855 46 S N 1.742 117.339 115.700 -0.173 0.000 2.544 46 S HA 0.313 4.783 4.470 0.000 0.000 0.290 46 S C 1.490 176.165 174.600 0.125 0.000 1.276 46 S CA 0.907 59.100 58.200 -0.011 0.000 1.075 46 S CB -0.626 62.570 63.200 -0.005 0.000 0.849 46 S HN 0.929 nan 8.310 nan 0.000 0.494 47 G N 1.789 110.702 108.800 0.188 0.000 2.157 47 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 47 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 47 G C -0.266 174.895 174.900 0.435 0.000 0.979 47 G CA -0.298 44.965 45.100 0.271 0.000 0.650 47 G HN 0.553 nan 8.290 nan 0.000 0.529 48 W N 0.191 121.531 121.300 0.068 0.000 2.485 48 W HA 0.782 5.443 4.660 0.000 0.000 0.364 48 W C 0.399 176.990 176.519 0.120 0.000 1.171 48 W CA -0.296 57.109 57.345 0.099 0.000 1.304 48 W CB 1.182 30.698 29.460 0.093 0.000 1.335 48 W HN 0.068 nan 8.180 nan 0.000 0.643 49 T N 1.321 116.115 114.554 0.399 0.000 2.921 49 T HA 0.522 4.872 4.350 0.000 0.000 0.297 49 T C -1.395 173.548 174.700 0.405 0.000 1.013 49 T CA -0.585 61.708 62.100 0.321 0.000 0.990 49 T CB 1.455 70.446 68.868 0.205 0.000 1.023 49 T HN 0.064 nan 8.240 nan 0.000 0.447 50 V N 3.497 123.641 119.914 0.384 0.000 2.409 50 V HA 0.378 4.498 4.120 0.000 0.000 0.290 50 V C -0.800 175.537 176.094 0.406 0.000 1.017 50 V CA -0.951 61.606 62.300 0.428 0.000 0.841 50 V CB 1.683 33.769 31.823 0.439 0.000 1.003 50 V HN 0.820 nan 8.190 nan 0.000 0.426 51 D N 3.931 124.546 120.400 0.359 0.000 2.359 51 D HA 0.351 4.991 4.640 0.000 0.000 0.230 51 D C -0.265 176.144 176.300 0.182 0.000 1.118 51 D CA -0.019 54.087 54.000 0.177 0.000 0.844 51 D CB 2.254 43.120 40.800 0.109 0.000 1.059 51 D HN 0.248 nan 8.370 nan 0.000 0.493 52 V N 3.818 123.875 119.914 0.239 0.000 2.432 52 V HA 0.190 4.310 4.120 0.000 0.000 0.275 52 V C -0.391 175.832 176.094 0.215 0.000 1.043 52 V CA -0.507 62.018 62.300 0.375 0.000 0.925 52 V CB 0.207 32.381 31.823 0.586 0.000 0.985 52 V HN 0.349 nan 8.190 nan 0.000 0.466 53 Y N 2.035 122.551 120.300 0.360 0.000 2.360 53 Y HA 0.268 4.818 4.550 0.000 0.000 0.337 53 Y C 1.311 177.373 175.900 0.269 0.000 1.039 53 Y CA -0.443 57.793 58.100 0.226 0.000 1.109 53 Y CB 1.545 40.111 38.460 0.176 0.000 1.201 53 Y HN 0.701 nan 8.280 nan 0.000 0.458 54 E N 1.666 122.052 120.200 0.311 0.000 2.077 54 E HA -0.156 4.195 4.350 0.000 0.000 0.193 54 E C -0.173 176.561 176.600 0.222 0.000 0.989 54 E CA 1.011 57.617 56.400 0.342 0.000 0.800 54 E CB 0.239 30.032 29.700 0.156 0.000 0.746 54 E HN 0.658 nan 8.360 nan 0.000 0.452 55 N N 0.551 119.341 118.700 0.150 0.000 2.592 55 N HA 0.092 4.832 4.740 0.000 0.000 0.292 55 N C -0.760 174.745 175.510 -0.009 0.000 1.260 55 N CA -0.543 52.545 53.050 0.062 0.000 0.910 55 N CB 0.596 39.097 38.487 0.025 0.000 1.257 55 N HN -0.010 nan 8.380 nan 0.000 0.569 56 D N -0.360 119.993 120.400 -0.078 0.000 2.360 56 D HA 0.160 4.800 4.640 0.000 0.000 0.242 56 D C -0.305 175.793 176.300 -0.336 0.000 1.184 56 D CA 0.352 54.237 54.000 -0.191 0.000 0.930 56 D CB 0.069 40.778 40.800 -0.152 0.000 1.161 56 D HN 0.568 nan 8.370 nan 0.000 0.447 57 N N 0.871 119.196 118.700 -0.626 0.000 2.754 57 N HA -0.262 4.478 4.740 0.000 0.000 0.248 57 N C -0.451 174.560 175.510 -0.832 0.000 1.093 57 N CA 0.589 53.127 53.050 -0.853 0.000 0.699 57 N CB -1.713 36.560 38.487 -0.356 0.000 1.016 57 N HN 0.452 nan 8.380 nan 0.000 0.552 58 F N -3.185 116.532 119.950 -0.388 0.000 3.039 58 F HA -0.290 4.237 4.527 0.000 0.000 0.287 58 F C 0.880 176.193 175.800 -0.813 0.000 0.956 58 F CA 0.751 58.112 58.000 -1.065 0.000 0.971 58 F CB -2.619 35.840 39.000 -0.903 0.000 0.943 58 F HN 0.282 nan 8.300 nan 0.000 0.766 59 T N -2.178 112.224 114.554 -0.252 0.000 2.831 59 T HA 0.904 5.254 4.350 0.000 0.000 0.287 59 T C 0.460 175.222 174.700 0.104 0.000 1.070 59 T CA -0.317 61.769 62.100 -0.024 0.000 1.010 59 T CB 1.965 70.804 68.868 -0.048 0.000 1.264 59 T HN 1.752 nan 8.240 nan 0.000 0.532 60 G N 0.374 109.213 108.800 0.065 0.000 2.681 60 G HA2 -0.028 3.932 3.960 0.000 0.000 0.220 60 G HA3 -0.028 3.932 3.960 0.000 0.000 0.220 60 G C -0.144 174.735 174.900 -0.035 0.000 1.353 60 G CA -0.430 44.687 45.100 0.028 0.000 0.872 60 G HN 1.188 nan 8.290 nan 0.000 0.557 61 T N 1.396 115.829 114.554 -0.202 0.000 2.940 61 T HA 0.405 4.756 4.350 0.000 0.000 0.309 61 T C 0.621 174.861 174.700 -0.766 0.000 1.056 61 T CA 0.821 62.608 62.100 -0.522 0.000 1.137 61 T CB 0.894 69.307 68.868 -0.757 0.000 0.976 61 T HN 0.673 nan 8.240 nan 0.000 0.547 62 K N 2.819 122.763 120.400 -0.760 0.000 2.358 62 K HA 0.252 4.572 4.320 0.000 0.000 0.260 62 K C -1.334 174.836 176.600 -0.715 0.000 0.956 62 K CA -0.677 55.163 56.287 -0.746 0.000 0.834 62 K CB 0.971 33.138 32.500 -0.556 0.000 1.102 62 K HN 0.591 nan 8.250 nan 0.000 0.431 63 W N 3.283 124.476 121.300 -0.178 0.000 2.478 63 W HA 0.208 4.869 4.660 0.000 0.000 0.318 63 W C 0.085 176.441 176.519 -0.272 0.000 1.062 63 W CA -0.681 56.545 57.345 -0.198 0.000 1.210 63 W CB 1.854 31.287 29.460 -0.045 0.000 1.325 63 W HN 0.555 nan 8.180 nan 0.000 0.496 64 T N 0.772 115.177 114.554 -0.249 0.000 2.797 64 T HA 0.661 5.011 4.350 0.000 0.000 0.279 64 T C -1.201 173.233 174.700 -0.442 0.000 0.991 64 T CA -0.429 61.552 62.100 -0.198 0.000 0.979 64 T CB 1.304 70.112 68.868 -0.100 0.000 0.943 64 T HN 0.203 nan 8.240 nan 0.000 0.444 65 Y N 1.190 121.576 120.300 0.142 0.000 2.425 65 Y HA 0.530 5.080 4.550 0.001 0.000 0.344 65 Y C 1.326 177.305 175.900 0.132 0.000 0.969 65 Y CA -1.035 57.141 58.100 0.126 0.000 1.052 65 Y CB 2.670 41.209 38.460 0.131 0.000 1.215 65 Y HN 0.890 nan 8.280 nan 0.000 0.451 66 T N -3.161 111.530 114.554 0.229 0.000 3.058 66 T HA 0.435 4.785 4.350 0.000 0.000 0.278 66 T C 0.071 174.861 174.700 0.150 0.000 0.974 66 T CA -0.181 62.029 62.100 0.183 0.000 0.893 66 T CB 0.085 69.029 68.868 0.126 0.000 1.138 66 T HN 0.366 nan 8.240 nan 0.000 0.529 67 S N 0.993 116.787 115.700 0.157 0.000 2.607 67 S HA 0.506 4.977 4.470 0.000 0.000 0.273 67 S C -1.600 173.067 174.600 0.111 0.000 1.148 67 S CA -0.959 57.303 58.200 0.104 0.000 0.833 67 S CB 1.521 64.775 63.200 0.090 0.000 1.130 67 S HN 0.245 nan 8.310 nan 0.000 0.470 68 D N 2.396 122.834 120.400 0.063 0.000 2.506 68 D HA 0.253 4.893 4.640 0.000 0.000 0.234 68 D C -0.409 175.998 176.300 0.177 0.000 1.143 68 D CA 0.946 54.997 54.000 0.085 0.000 0.871 68 D CB 0.350 41.154 40.800 0.008 0.000 1.190 68 D HN 0.374 nan 8.370 nan 0.000 0.459 69 T N 3.030 117.725 114.554 0.234 0.000 3.066 69 T HA 0.236 4.587 4.350 0.000 0.000 0.318 69 T C -1.868 172.848 174.700 0.027 0.000 0.979 69 T CA -1.048 61.142 62.100 0.149 0.000 1.025 69 T CB 2.425 71.334 68.868 0.068 0.000 1.002 69 T HN 0.174 nan 8.240 nan 0.000 0.453 70 P HA -0.001 nan 4.420 nan 0.000 0.225 70 P C 0.002 177.184 177.300 -0.195 0.000 1.156 70 P CA 0.556 63.306 63.100 -0.585 0.000 0.787 70 P CB 0.710 32.202 31.700 -0.348 0.000 0.802 71 W N 0.971 122.124 121.300 -0.246 0.000 2.957 71 W HA 0.250 4.911 4.660 0.000 0.000 0.327 71 W C 0.353 176.811 176.519 -0.101 0.000 1.039 71 W CA -0.728 56.507 57.345 -0.183 0.000 1.257 71 W CB 1.746 31.118 29.460 -0.148 0.000 1.238 71 W HN -0.376 nan 8.180 nan 0.000 0.406 72 V N 3.597 123.195 119.914 -0.527 0.000 3.141 72 V HA 0.363 4.484 4.120 0.000 0.000 0.265 72 V C 0.814 176.454 176.094 -0.758 0.000 1.126 72 V CA 1.729 63.741 62.300 -0.481 0.000 1.141 72 V CB -1.064 30.483 31.823 -0.461 0.000 0.743 72 V HN 1.059 nan 8.190 nan 0.000 0.492 73 G N 0.273 108.083 108.800 -1.650 0.000 2.662 73 G HA2 -0.205 3.756 3.960 0.000 0.000 0.686 73 G HA3 -0.205 3.756 3.960 0.000 0.000 0.686 73 G C -0.044 174.270 174.900 -0.977 0.000 1.271 73 G CA 0.016 44.350 45.100 -1.278 0.000 0.816 73 G HN 0.219 nan 8.290 nan 0.000 0.608 74 N N 0.189 118.677 118.700 -0.352 0.000 2.104 74 N HA -0.113 4.627 4.740 0.000 0.000 0.190 74 N C 1.580 176.986 175.510 -0.173 0.000 1.024 74 N CA 1.828 54.806 53.050 -0.119 0.000 0.853 74 N CB -0.153 38.385 38.487 0.085 0.000 1.008 74 N HN 0.621 nan 8.380 nan 0.000 0.424 75 D N 0.625 120.927 120.400 -0.163 0.000 2.178 75 D HA -0.044 4.596 4.640 0.000 0.000 0.202 75 D C 1.455 177.593 176.300 -0.271 0.000 0.974 75 D CA 0.846 54.791 54.000 -0.092 0.000 0.841 75 D CB -0.072 40.748 40.800 0.035 0.000 0.953 75 D HN 0.280 nan 8.370 nan 0.000 0.478 76 A N -0.110 122.330 122.820 -0.634 0.000 2.303 76 A HA 0.068 4.388 4.320 0.000 0.000 0.217 76 A C 0.910 178.013 177.584 -0.801 0.000 1.205 76 A CA -0.306 50.979 52.037 -1.254 0.000 0.875 76 A CB -0.199 17.785 19.000 -1.693 0.000 0.910 76 A HN 0.080 nan 8.150 nan 0.000 0.501 77 N N 1.623 119.976 118.700 -0.578 0.000 2.492 77 N HA 0.138 4.878 4.740 0.000 0.000 0.262 77 N C -0.736 174.638 175.510 -0.227 0.000 1.202 77 N CA 0.473 53.269 53.050 -0.424 0.000 0.926 77 N CB 0.099 38.341 38.487 -0.408 0.000 1.078 77 N HN 0.179 nan 8.380 nan 0.000 0.454 78 D N 1.748 122.059 120.400 -0.147 0.000 2.697 78 D HA -0.189 4.451 4.640 0.000 0.000 0.238 78 D C -0.115 176.176 176.300 -0.014 0.000 1.152 78 D CA 0.856 54.835 54.000 -0.035 0.000 0.666 78 D CB -0.491 40.310 40.800 0.002 0.000 1.037 78 D HN 0.722 nan 8.370 nan 0.000 0.423 79 K N -0.976 119.400 120.400 -0.040 0.000 2.521 79 K HA 0.171 4.491 4.320 0.000 0.000 0.213 79 K C 0.937 177.633 176.600 0.160 0.000 1.223 79 K CA -0.395 55.923 56.287 0.051 0.000 1.013 79 K CB 0.730 33.237 32.500 0.012 0.000 1.017 79 K HN 0.169 nan 8.250 nan 0.000 0.591 80 M N 1.551 121.228 119.600 0.128 0.000 2.303 80 M HA -0.028 4.452 4.480 0.000 0.000 0.350 80 M C -0.068 176.310 176.300 0.131 0.000 1.518 80 M CA 1.054 56.462 55.300 0.179 0.000 1.070 80 M CB 0.697 33.369 32.600 0.121 0.000 1.910 80 M HN -0.036 nan 8.290 nan 0.000 0.458 81 T N 1.626 116.267 114.554 0.145 0.000 2.954 81 T HA 0.179 4.529 4.350 0.000 0.000 0.252 81 T C -0.320 174.396 174.700 0.026 0.000 0.983 81 T CA 0.365 62.504 62.100 0.065 0.000 0.941 81 T CB 0.291 69.193 68.868 0.057 0.000 1.141 81 T HN 0.818 nan 8.240 nan 0.000 0.500 82 S N 0.106 115.869 115.700 0.104 0.000 2.570 82 S HA 0.814 5.284 4.470 0.000 0.000 0.270 82 S C -1.579 173.248 174.600 0.378 0.000 1.149 82 S CA -0.751 57.504 58.200 0.092 0.000 0.837 82 S CB 2.348 65.392 63.200 -0.259 0.000 1.124 82 S HN 0.140 nan 8.310 nan 0.000 0.465 83 V N 0.606 120.840 119.914 0.534 0.000 3.077 83 V HA 0.679 4.800 4.120 0.000 0.000 0.299 83 V C -2.156 174.295 176.094 0.595 0.000 1.276 83 V CA -0.649 62.011 62.300 0.599 0.000 0.993 83 V CB 2.236 34.256 31.823 0.328 0.000 1.076 83 V HN 1.077 nan 8.190 nan 0.000 0.434 84 K N 5.992 126.676 120.400 0.474 0.000 2.376 84 K HA 0.699 5.019 4.320 0.000 0.000 0.257 84 K C -1.316 175.350 176.600 0.111 0.000 0.939 84 K CA -0.468 55.899 56.287 0.133 0.000 0.809 84 K CB 2.305 34.796 32.500 -0.015 0.000 1.121 84 K HN 0.588 nan 8.250 nan 0.000 0.425 85 I N 3.668 124.212 120.570 -0.044 0.000 2.389 85 I HA 0.339 4.509 4.170 0.000 0.000 0.288 85 I C -1.094 174.840 176.117 -0.306 0.000 0.999 85 I CA -0.928 60.402 61.300 0.050 0.000 1.129 85 I CB 0.827 39.006 38.000 0.299 0.000 1.288 85 I HN 0.476 nan 8.210 nan 0.000 0.444 86 Y N 2.841 123.122 120.300 -0.032 0.000 2.446 86 Y HA 0.256 4.806 4.550 0.001 0.000 0.345 86 Y C 0.938 176.520 175.900 -0.531 0.000 0.984 86 Y CA -0.984 56.984 58.100 -0.220 0.000 1.058 86 Y CB 2.013 40.404 38.460 -0.115 0.000 1.220 86 Y HN 0.540 nan 8.280 nan 0.000 0.455 87 S N -0.615 114.670 115.700 -0.690 0.000 2.602 87 S HA 0.265 4.736 4.470 0.000 0.000 0.246 87 S C 0.103 174.434 174.600 -0.448 0.000 1.009 87 S CA 0.006 57.407 58.200 -1.331 0.000 1.052 87 S CB -0.941 61.502 63.200 -1.261 0.000 0.778 87 S HN 0.757 nan 8.310 nan 0.000 0.455 88 T N 0.000 114.454 114.554 -0.167 0.000 3.816 88 T HA 0.000 4.350 4.350 0.000 0.000 0.228 88 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 88 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658