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 1tto_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH EFRNWNGFDF DATA SEQUENCE SVSSPYYEYP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 2 c N 1.212 119.785 118.600 -0.045 0.000 2.703 2 c HA 0.217 4.789 4.570 0.002 0.000 0.411 2 c C 1.658 175.698 174.090 -0.084 0.000 1.290 2 c CA 0.211 56.517 56.329 -0.040 0.000 2.054 2 c CB -0.351 42.144 42.510 -0.024 0.000 2.732 2 c HN 0.898 nan 8.230 nan 0.000 0.650 3 D N -0.221 120.122 120.400 -0.095 0.000 2.123 3 D HA -0.065 4.577 4.640 0.002 0.000 0.196 3 D C -0.157 175.819 176.300 -0.539 0.000 0.992 3 D CA 1.853 55.678 54.000 -0.292 0.000 0.833 3 D CB 0.008 40.686 40.800 -0.202 0.000 0.954 3 D HN 0.693 nan 8.370 nan 0.000 0.455 4 Y N -1.169 119.153 120.300 0.036 0.000 2.457 4 Y HA 0.361 4.913 4.550 0.003 0.000 0.343 4 Y C -0.336 175.582 175.900 0.029 0.000 0.994 4 Y CA -0.776 57.354 58.100 0.049 0.000 1.031 4 Y CB 2.380 40.903 38.460 0.104 0.000 1.246 4 Y HN -0.434 nan 8.280 nan 0.000 0.449 5 T N 2.650 117.293 114.554 0.149 0.000 2.864 5 T HA 0.373 4.724 4.350 0.002 0.000 0.299 5 T C -1.121 173.616 174.700 0.061 0.000 1.011 5 T CA -0.450 61.675 62.100 0.042 0.000 0.975 5 T CB 0.045 68.914 68.868 0.001 0.000 0.962 5 T HN 0.636 nan 8.240 nan 0.000 0.448 6 c N 3.883 122.508 118.600 0.040 0.000 2.258 6 c HA 0.791 5.363 4.570 0.002 0.000 0.321 6 c C 1.667 175.774 174.090 0.027 0.000 1.168 6 c CA -0.048 56.325 56.329 0.073 0.000 1.531 6 c CB -0.704 41.912 42.510 0.176 0.000 2.095 6 c HN 1.277 nan 8.230 nan 0.000 0.449 7 G N 4.021 112.841 108.800 0.034 0.000 2.601 7 G HA2 -0.319 3.642 3.960 0.002 0.000 0.306 7 G HA3 -0.319 3.642 3.960 0.002 0.000 0.306 7 G C 0.961 175.856 174.900 -0.009 0.000 1.172 7 G CA 0.869 45.983 45.100 0.024 0.000 0.966 7 G HN 1.388 nan 8.290 nan 0.000 0.542 8 S N 0.724 116.408 115.700 -0.027 0.000 2.593 8 S HA 0.350 4.822 4.470 0.002 0.000 0.236 8 S C 0.328 174.863 174.600 -0.107 0.000 0.991 8 S CA 0.405 58.575 58.200 -0.050 0.000 0.963 8 S CB 0.171 63.352 63.200 -0.031 0.000 0.865 8 S HN 0.607 nan 8.310 nan 0.000 0.488 9 N N 1.865 120.462 118.700 -0.170 0.000 2.455 9 N HA 0.284 5.026 4.740 0.002 0.000 0.280 9 N C -1.058 174.141 175.510 -0.517 0.000 1.055 9 N CA -0.313 52.508 53.050 -0.382 0.000 0.961 9 N CB 1.423 39.605 38.487 -0.508 0.000 1.121 9 N HN 0.368 nan 8.380 nan 0.000 0.476 10 c N 4.766 123.080 118.600 -0.476 0.000 2.273 10 c HA 0.551 5.122 4.570 0.002 0.000 0.328 10 c C -1.113 172.770 174.090 -0.345 0.000 1.275 10 c CA -0.520 55.622 56.329 -0.311 0.000 1.704 10 c CB -1.758 40.665 42.510 -0.145 0.000 2.326 10 c HN 0.539 nan 8.230 nan 0.000 0.517 11 Y N 3.875 124.220 120.300 0.074 0.000 2.409 11 Y HA 0.535 5.087 4.550 0.003 0.000 0.343 11 Y C 0.730 176.710 175.900 0.133 0.000 0.973 11 Y CA -0.572 57.583 58.100 0.091 0.000 1.064 11 Y CB 1.816 40.327 38.460 0.085 0.000 1.207 11 Y HN 0.774 nan 8.280 nan 0.000 0.452 12 S N -0.238 115.624 115.700 0.269 0.000 2.693 12 S HA 0.300 4.772 4.470 0.002 0.000 0.276 12 S C 0.828 175.563 174.600 0.225 0.000 1.192 12 S CA -0.420 57.889 58.200 0.181 0.000 0.994 12 S CB 1.435 64.697 63.200 0.104 0.000 1.012 12 S HN 0.591 nan 8.310 nan 0.000 0.550 13 S N 1.307 117.115 115.700 0.179 0.000 2.399 13 S HA -0.122 4.350 4.470 0.002 0.000 0.231 13 S C 2.188 176.843 174.600 0.091 0.000 1.022 13 S CA 1.385 59.699 58.200 0.190 0.000 0.983 13 S CB -0.714 62.556 63.200 0.116 0.000 0.803 13 S HN 0.928 nan 8.310 nan 0.000 0.480 14 S N 1.796 117.534 115.700 0.064 0.000 2.406 14 S HA -0.100 4.372 4.470 0.002 0.000 0.228 14 S C 1.363 175.975 174.600 0.020 0.000 1.020 14 S CA 0.890 59.108 58.200 0.030 0.000 0.965 14 S CB -0.395 62.820 63.200 0.024 0.000 0.798 14 S HN 0.292 nan 8.310 nan 0.000 0.488 15 D N 1.740 122.168 120.400 0.047 0.000 2.097 15 D HA -0.047 4.595 4.640 0.002 0.000 0.195 15 D C 2.156 178.414 176.300 -0.071 0.000 0.989 15 D CA 1.170 55.184 54.000 0.022 0.000 0.827 15 D CB -0.530 40.336 40.800 0.111 0.000 0.966 15 D HN 0.312 nan 8.370 nan 0.000 0.456 16 V N 0.951 120.816 119.914 -0.083 0.000 2.295 16 V HA -0.229 3.892 4.120 0.002 0.000 0.246 16 V C 2.520 178.535 176.094 -0.132 0.000 1.049 16 V CA 1.745 63.934 62.300 -0.185 0.000 1.024 16 V CB -0.539 31.135 31.823 -0.248 0.000 0.648 16 V HN 0.139 nan 8.190 nan 0.000 0.447 17 S N -0.436 115.216 115.700 -0.079 0.000 2.370 17 S HA -0.230 4.242 4.470 0.002 0.000 0.226 17 S C 2.070 176.618 174.600 -0.086 0.000 1.033 17 S CA 2.013 60.164 58.200 -0.083 0.000 1.011 17 S CB -0.503 62.665 63.200 -0.054 0.000 0.852 17 S HN 0.674 nan 8.310 nan 0.000 0.457 18 T N 2.314 116.832 114.554 -0.060 0.000 2.684 18 T HA -0.071 4.280 4.350 0.002 0.000 0.267 18 T C 2.156 176.830 174.700 -0.042 0.000 1.036 18 T CA 1.356 63.429 62.100 -0.045 0.000 1.148 18 T CB -0.523 68.334 68.868 -0.019 0.000 0.863 18 T HN 0.482 nan 8.240 nan 0.000 0.436 19 A N 0.970 123.764 122.820 -0.043 0.000 1.898 19 A HA -0.144 4.177 4.320 0.002 0.000 0.216 19 A C 2.261 179.841 177.584 -0.006 0.000 1.181 19 A CA 1.899 53.956 52.037 0.035 0.000 0.620 19 A CB -0.763 18.226 19.000 -0.017 0.000 0.819 19 A HN 0.585 nan 8.150 nan 0.000 0.442 20 Q N -0.391 119.349 119.800 -0.100 0.000 2.061 20 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 20 Q C 2.180 177.969 176.000 -0.351 0.000 0.984 20 Q CA 1.905 57.576 55.803 -0.220 0.000 0.846 20 Q CB -0.382 28.234 28.738 -0.203 0.000 0.902 20 Q HN 0.592 nan 8.270 nan 0.000 0.421 21 A N 0.622 123.306 122.820 -0.227 0.000 1.908 21 A HA -0.137 4.184 4.320 0.002 0.000 0.218 21 A C 2.261 179.722 177.584 -0.205 0.000 1.181 21 A CA 1.780 53.702 52.037 -0.191 0.000 0.627 21 A CB -0.971 17.956 19.000 -0.121 0.000 0.818 21 A HN 0.583 nan 8.150 nan 0.000 0.445 22 A N -0.628 122.065 122.820 -0.212 0.000 1.930 22 A HA 0.180 4.501 4.320 0.002 0.000 0.217 22 A C 2.382 179.621 177.584 -0.576 0.000 1.175 22 A CA 1.800 53.683 52.037 -0.256 0.000 0.627 22 A CB -1.260 17.690 19.000 -0.084 0.000 0.815 22 A HN 0.689 nan 8.150 nan 0.000 0.443 23 G N -1.865 106.414 108.800 -0.869 0.000 2.402 23 G HA2 -0.236 3.725 3.960 0.002 0.000 0.216 23 G HA3 -0.236 3.725 3.960 0.002 0.000 0.216 23 G C 1.550 176.142 174.900 -0.513 0.000 1.162 23 G CA 1.176 45.672 45.100 -1.007 0.000 0.777 23 G HN 0.523 nan 8.290 nan 0.000 0.539 24 Y N 1.518 121.343 120.300 -0.792 0.000 2.181 24 Y HA -0.114 4.439 4.550 0.004 0.000 0.288 24 Y C 2.789 178.552 175.900 -0.229 0.000 1.146 24 Y CA 2.122 59.869 58.100 -0.589 0.000 1.164 24 Y CB -0.093 37.991 38.460 -0.627 0.000 0.982 24 Y HN 0.189 nan 8.280 nan 0.000 0.515 25 K N 0.419 120.693 120.400 -0.210 0.000 2.063 25 K HA -0.170 4.152 4.320 0.002 0.000 0.208 25 K C 1.937 178.416 176.600 -0.202 0.000 1.048 25 K CA 1.902 58.086 56.287 -0.173 0.000 0.928 25 K CB -0.679 31.757 32.500 -0.106 0.000 0.713 25 K HN 0.458 nan 8.250 nan 0.000 0.442 26 L N -0.437 120.676 121.223 -0.184 0.000 2.046 26 L HA -0.182 4.159 4.340 0.002 0.000 0.208 26 L C 2.518 179.314 176.870 -0.124 0.000 1.077 26 L CA 1.716 56.490 54.840 -0.109 0.000 0.747 26 L CB -0.567 41.463 42.059 -0.048 0.000 0.896 26 L HN 0.421 nan 8.230 nan 0.000 0.432 27 H N 0.621 119.532 119.070 -0.264 0.000 2.321 27 H HA -0.228 4.330 4.556 0.003 0.000 0.300 27 H C 2.167 177.265 175.328 -0.383 0.000 1.087 27 H CA 2.077 57.931 56.048 -0.323 0.000 1.319 27 H CB 0.036 29.570 29.762 -0.379 0.000 1.379 27 H HN 0.473 nan 8.280 nan 0.000 0.501 28 E N -0.630 119.170 120.200 -0.667 0.000 2.268 28 E HA -0.142 4.209 4.350 0.002 0.000 0.195 28 E C 0.844 177.234 176.600 -0.351 0.000 0.995 28 E CA 1.335 57.391 56.400 -0.574 0.000 0.836 28 E CB 0.053 29.475 29.700 -0.463 0.000 0.763 28 E HN 0.495 nan 8.360 nan 0.000 0.491 29 D N 0.202 120.437 120.400 -0.275 0.000 2.354 29 D HA 0.096 4.738 4.640 0.002 0.000 0.209 29 D C 1.075 177.284 176.300 -0.153 0.000 1.015 29 D CA 0.960 54.858 54.000 -0.170 0.000 0.867 29 D CB 0.607 41.336 40.800 -0.118 0.000 0.933 29 D HN 0.395 nan 8.370 nan 0.000 0.520 30 G N 1.167 109.846 108.800 -0.202 0.000 2.176 30 G HA2 -0.297 3.664 3.960 0.002 0.000 0.252 30 G HA3 -0.297 3.664 3.960 0.002 0.000 0.252 30 G C 0.088 174.953 174.900 -0.058 0.000 1.024 30 G CA 0.216 45.233 45.100 -0.139 0.000 0.755 30 G HN 0.357 nan 8.290 nan 0.000 0.507 31 E N -0.526 119.648 120.200 -0.043 0.000 2.264 31 E HA 0.787 5.138 4.350 0.002 0.000 0.260 31 E C 0.414 177.054 176.600 0.067 0.000 0.961 31 E CA -0.127 56.279 56.400 0.010 0.000 0.834 31 E CB 1.738 31.438 29.700 0.000 0.000 1.230 31 E HN 0.460 nan 8.360 nan 0.000 0.412 32 T N -2.494 112.123 114.554 0.105 0.000 2.816 32 T HA 0.660 5.012 4.350 0.002 0.000 0.299 32 T C -1.294 173.524 174.700 0.198 0.000 1.230 32 T CA -0.794 61.419 62.100 0.188 0.000 1.007 32 T CB 1.452 70.439 68.868 0.198 0.000 1.289 32 T HN 0.288 nan 8.240 nan 0.000 0.508 33 V N -0.226 119.867 119.914 0.299 0.000 3.007 33 V HA 0.843 4.964 4.120 0.002 0.000 0.311 33 V C 0.153 176.459 176.094 0.354 0.000 1.120 33 V CA 0.929 63.382 62.300 0.255 0.000 0.980 33 V CB 1.108 33.057 31.823 0.210 0.000 1.033 33 V HN 2.224 nan 8.190 nan 0.000 0.429 34 G N 3.638 112.579 108.800 0.236 0.000 2.712 34 G HA2 -0.086 3.876 3.960 0.002 0.000 0.686 34 G HA3 -0.086 3.876 3.960 0.002 0.000 0.686 34 G C 0.605 175.640 174.900 0.225 0.000 1.321 34 G CA 0.376 45.655 45.100 0.299 0.000 0.813 34 G HN 2.162 nan 8.290 nan 0.000 0.599 35 S N -0.420 115.394 115.700 0.190 0.000 2.465 35 S HA -0.115 4.356 4.470 0.002 0.000 0.241 35 S C 1.390 176.047 174.600 0.096 0.000 1.000 35 S CA 1.803 60.077 58.200 0.123 0.000 0.964 35 S CB -0.134 63.130 63.200 0.107 0.000 0.763 35 S HN 0.726 nan 8.310 nan 0.000 0.512 36 N N 0.635 119.404 118.700 0.115 0.000 2.230 36 N HA 0.239 4.980 4.740 0.002 0.000 0.202 36 N C -0.790 174.647 175.510 -0.122 0.000 1.119 36 N CA 0.195 53.226 53.050 -0.031 0.000 0.851 36 N CB 0.336 38.797 38.487 -0.042 0.000 0.990 36 N HN 0.170 nan 8.380 nan 0.000 0.497 37 S N 0.714 116.440 115.700 0.044 0.000 3.667 37 S HA -0.217 4.254 4.470 0.002 0.000 0.405 37 S C -0.850 173.855 174.600 0.176 0.000 0.913 37 S CA 0.364 58.633 58.200 0.116 0.000 1.288 37 S CB -1.622 61.625 63.200 0.077 0.000 0.905 37 S HN 0.360 nan 8.310 nan 0.000 0.550 38 Y N 1.768 122.288 120.300 0.367 0.000 2.310 38 Y HA 0.493 5.044 4.550 0.002 0.000 0.326 38 Y C -1.350 174.827 175.900 0.462 0.000 1.151 38 Y CA -1.942 56.358 58.100 0.332 0.000 1.195 38 Y CB 0.762 39.307 38.460 0.142 0.000 1.210 38 Y HN 0.164 nan 8.280 nan 0.000 0.483 39 P HA 0.199 nan 4.420 nan 0.000 0.282 39 P C -1.154 176.355 177.300 0.348 0.000 1.259 39 P CA -0.084 63.332 63.100 0.527 0.000 0.826 39 P CB 1.739 33.748 31.700 0.515 0.000 1.064 40 H N -1.834 117.440 119.070 0.340 0.000 2.977 40 H HA 0.386 4.943 4.556 0.002 0.000 0.350 40 H C -0.773 174.725 175.328 0.284 0.000 1.238 40 H CA -0.983 55.222 56.048 0.262 0.000 1.124 40 H CB 1.091 30.909 29.762 0.092 0.000 1.866 40 H HN 0.417 nan 8.280 nan 0.000 0.550 41 E N 1.111 121.541 120.200 0.384 0.000 2.415 41 E HA 0.018 4.370 4.350 0.002 0.000 0.263 41 E C -1.172 175.506 176.600 0.130 0.000 0.995 41 E CA -0.345 56.074 56.400 0.033 0.000 0.915 41 E CB 0.380 30.021 29.700 -0.097 0.000 0.951 41 E HN 0.343 nan 8.360 nan 0.000 0.449 42 F N 5.685 125.561 119.950 -0.124 0.000 2.404 42 F HA 0.268 4.796 4.527 0.002 0.000 0.358 42 F C 0.585 176.315 175.800 -0.117 0.000 1.120 42 F CA -0.849 57.123 58.000 -0.046 0.000 1.144 42 F CB 0.780 39.737 39.000 -0.072 0.000 1.133 42 F HN 0.497 nan 8.300 nan 0.000 0.495 43 R N 3.084 123.092 120.500 -0.821 0.000 2.236 43 R HA -0.072 4.270 4.340 0.002 0.000 0.208 43 R C 0.511 176.059 176.300 -1.254 0.000 1.036 43 R CA 0.597 56.047 56.100 -1.084 0.000 1.001 43 R CB -1.165 28.210 30.300 -1.541 0.000 0.896 43 R HN 0.839 nan 8.270 nan 0.000 0.464 44 N N -0.222 117.442 118.700 -1.725 0.000 2.738 44 N HA -0.181 4.560 4.740 0.002 0.000 0.249 44 N C -0.088 175.087 175.510 -0.558 0.000 1.047 44 N CA 0.560 52.968 53.050 -1.070 0.000 0.707 44 N CB -1.516 36.733 38.487 -0.397 0.000 0.937 44 N HN 0.369 nan 8.380 nan 0.000 0.545 45 W N -0.420 120.666 121.300 -0.356 0.000 2.421 45 W HA -0.006 4.655 4.660 0.002 0.000 0.270 45 W C 1.777 178.154 176.519 -0.236 0.000 1.233 45 W CA 0.671 57.889 57.345 -0.212 0.000 1.226 45 W CB -0.210 29.178 29.460 -0.120 0.000 1.121 45 W HN 0.375 nan 8.180 nan 0.000 0.579 46 N N -0.511 118.096 118.700 -0.154 0.000 2.515 46 N HA 0.077 4.818 4.740 0.002 0.000 0.185 46 N C 1.284 176.493 175.510 -0.500 0.000 1.109 46 N CA 0.669 53.493 53.050 -0.377 0.000 0.903 46 N CB -0.134 37.955 38.487 -0.663 0.000 0.969 46 N HN 0.085 nan 8.380 nan 0.000 0.450 47 G N 0.728 109.275 108.800 -0.421 0.000 2.246 47 G HA2 -0.283 3.678 3.960 0.002 0.000 0.273 47 G HA3 -0.283 3.678 3.960 0.002 0.000 0.273 47 G C -0.285 174.441 174.900 -0.290 0.000 1.055 47 G CA -0.370 44.559 45.100 -0.286 0.000 0.851 47 G HN 0.166 nan 8.290 nan 0.000 0.500 48 F N 0.234 120.011 119.950 -0.289 0.000 2.563 48 F HA 0.332 4.860 4.527 0.002 0.000 0.363 48 F C 1.051 176.497 175.800 -0.590 0.000 1.123 48 F CA -0.782 56.916 58.000 -0.504 0.000 1.307 48 F CB 0.631 39.094 39.000 -0.894 0.000 1.115 48 F HN 0.115 nan 8.300 nan 0.000 0.592 49 D N 3.109 123.420 120.400 -0.147 0.000 2.522 49 D HA 0.170 4.812 4.640 0.002 0.000 0.218 49 D C -0.805 175.504 176.300 0.015 0.000 1.149 49 D CA -0.157 53.803 54.000 -0.067 0.000 0.981 49 D CB -0.548 40.260 40.800 0.014 0.000 1.041 49 D HN 0.025 nan 8.370 nan 0.000 0.518 50 F N 0.678 120.661 119.950 0.056 0.000 2.389 50 F HA 0.152 4.680 4.527 0.002 0.000 0.337 50 F C 2.021 177.857 175.800 0.060 0.000 1.112 50 F CA -1.124 56.869 58.000 -0.011 0.000 1.192 50 F CB 1.257 40.134 39.000 -0.204 0.000 1.185 50 F HN 0.250 nan 8.300 nan 0.000 0.552 51 S N -0.354 115.496 115.700 0.250 0.000 2.575 51 S HA 0.251 4.723 4.470 0.002 0.000 0.215 51 S C 0.142 174.836 174.600 0.156 0.000 0.966 51 S CA 0.018 58.316 58.200 0.164 0.000 0.911 51 S CB -0.866 62.398 63.200 0.107 0.000 0.780 51 S HN 0.401 nan 8.310 nan 0.000 0.514 52 V N 0.410 120.442 119.914 0.197 0.000 2.850 52 V HA 0.816 4.938 4.120 0.002 0.000 0.315 52 V C 0.190 176.461 176.094 0.295 0.000 1.064 52 V CA -0.803 61.609 62.300 0.186 0.000 0.979 52 V CB 1.306 33.209 31.823 0.135 0.000 1.039 52 V HN 0.364 nan 8.190 nan 0.000 0.452 53 S N 2.483 118.289 115.700 0.177 0.000 2.585 53 S HA 0.498 4.969 4.470 0.002 0.000 0.273 53 S C 0.356 174.902 174.600 -0.090 0.000 1.339 53 S CA 0.064 58.313 58.200 0.080 0.000 1.028 53 S CB 0.741 63.960 63.200 0.031 0.000 0.906 53 S HN 1.843 nan 8.310 nan 0.000 0.528 54 S N 1.177 116.643 115.700 -0.390 0.000 2.730 54 S HA 0.684 5.156 4.470 0.002 0.000 0.284 54 S C -2.462 171.902 174.600 -0.392 0.000 1.153 54 S CA -1.305 56.367 58.200 -0.881 0.000 0.995 54 S CB -0.226 62.374 63.200 -0.999 0.000 1.058 54 S HN 0.817 nan 8.310 nan 0.000 0.552 55 P HA 0.242 nan 4.420 nan 0.000 0.272 55 P C -1.356 175.520 177.300 -0.706 0.000 1.230 55 P CA -0.138 62.615 63.100 -0.579 0.000 0.788 55 P CB 0.086 31.536 31.700 -0.417 0.000 0.949 56 Y N 0.002 120.059 120.300 -0.405 0.000 2.496 56 Y HA 0.472 5.023 4.550 0.002 0.000 0.331 56 Y C 0.112 175.557 175.900 -0.758 0.000 1.140 56 Y CA -0.299 57.574 58.100 -0.378 0.000 1.166 56 Y CB 1.193 39.663 38.460 0.017 0.000 1.249 56 Y HN 0.276 nan 8.280 nan 0.000 0.479 57 Y N -0.164 119.945 120.300 -0.317 0.000 2.442 57 Y HA 0.384 4.936 4.550 0.003 0.000 0.344 57 Y C -0.393 175.150 175.900 -0.595 0.000 0.976 57 Y CA -1.441 56.353 58.100 -0.510 0.000 1.040 57 Y CB 1.878 39.798 38.460 -0.899 0.000 1.228 57 Y HN 0.544 nan 8.280 nan 0.000 0.451 58 E N 1.948 122.078 120.200 -0.116 0.000 2.202 58 E HA 0.567 4.919 4.350 0.002 0.000 0.272 58 E C -1.917 174.744 176.600 0.103 0.000 0.951 58 E CA -0.954 55.378 56.400 -0.113 0.000 0.813 58 E CB 2.750 32.403 29.700 -0.079 0.000 1.151 58 E HN 0.677 nan 8.360 nan 0.000 0.398 59 Y N 1.402 121.655 120.300 -0.077 0.000 2.470 59 Y HA 0.333 4.884 4.550 0.001 0.000 0.341 59 Y C -2.757 172.950 175.900 -0.322 0.000 1.021 59 Y CA -2.463 55.589 58.100 -0.081 0.000 1.025 59 Y CB 2.590 41.147 38.460 0.163 0.000 1.266 59 Y HN 0.484 nan 8.280 nan 0.000 0.448 60 P HA 0.241 nan 4.420 nan 0.000 0.272 60 P C -1.171 175.819 177.300 -0.517 0.000 1.223 60 P CA 0.138 62.709 63.100 -0.882 0.000 0.784 60 P CB 1.010 31.882 31.700 -1.380 0.000 0.923 61 I N 2.284 122.630 120.570 -0.374 0.000 2.466 61 I HA 0.337 4.508 4.170 0.002 0.000 0.289 61 I C -1.268 174.716 176.117 -0.221 0.000 1.026 61 I CA -1.065 60.031 61.300 -0.340 0.000 1.078 61 I CB 0.877 38.533 38.000 -0.574 0.000 1.249 61 I HN 0.105 nan 8.210 nan 0.000 0.429 62 L N 6.221 127.397 121.223 -0.079 0.000 2.357 62 L HA 0.368 4.710 4.340 0.002 0.000 0.273 62 L C 1.515 178.528 176.870 0.239 0.000 1.080 62 L CA -0.433 54.453 54.840 0.077 0.000 0.803 62 L CB 1.853 43.963 42.059 0.085 0.000 1.174 62 L HN 0.775 nan 8.230 nan 0.000 0.443 63 S N -1.016 114.825 115.700 0.236 0.000 2.507 63 S HA -0.132 4.339 4.470 0.002 0.000 0.235 63 S C 1.519 176.200 174.600 0.136 0.000 0.988 63 S CA 0.826 59.146 58.200 0.200 0.000 0.944 63 S CB -0.290 62.963 63.200 0.087 0.000 0.762 63 S HN 0.791 nan 8.310 nan 0.000 0.526 64 S N -0.045 115.726 115.700 0.119 0.000 2.558 64 S HA 0.466 4.937 4.470 0.002 0.000 0.217 64 S C 1.710 176.364 174.600 0.090 0.000 0.975 64 S CA 0.424 58.674 58.200 0.083 0.000 0.912 64 S CB -0.502 62.737 63.200 0.065 0.000 0.776 64 S HN 1.339 nan 8.310 nan 0.000 0.526 65 G N 1.147 110.024 108.800 0.128 0.000 2.234 65 G HA2 -0.226 3.736 3.960 0.002 0.000 0.260 65 G HA3 -0.226 3.736 3.960 0.002 0.000 0.260 65 G C -0.272 174.669 174.900 0.069 0.000 0.987 65 G CA 0.222 45.387 45.100 0.109 0.000 0.625 65 G HN 0.558 nan 8.290 nan 0.000 0.532 66 D N 0.362 120.801 120.400 0.065 0.000 2.362 66 D HA 0.409 5.051 4.640 0.002 0.000 0.242 66 D C 0.871 177.207 176.300 0.061 0.000 1.132 66 D CA -0.161 53.870 54.000 0.052 0.000 0.907 66 D CB 1.736 42.562 40.800 0.043 0.000 1.195 66 D HN 0.101 nan 8.370 nan 0.000 0.429 67 V N 2.434 122.386 119.914 0.064 0.000 2.572 67 V HA -0.109 4.013 4.120 0.002 0.000 0.291 67 V C 0.180 176.347 176.094 0.122 0.000 1.039 67 V CA -0.299 62.067 62.300 0.110 0.000 1.055 67 V CB 0.185 32.070 31.823 0.103 0.000 0.969 67 V HN 0.383 nan 8.190 nan 0.000 0.482 68 Y N 4.834 125.151 120.300 0.027 0.000 2.717 68 Y HA 0.155 4.707 4.550 0.003 0.000 0.330 68 Y C 1.148 177.083 175.900 0.057 0.000 1.217 68 Y CA 0.521 58.582 58.100 -0.064 0.000 1.506 68 Y CB 0.835 39.066 38.460 -0.382 0.000 1.268 68 Y HN 0.696 nan 8.280 nan 0.000 0.561 69 S N 2.724 118.018 115.700 -0.677 0.000 2.977 69 S HA 0.443 4.915 4.470 0.002 0.000 0.250 69 S C 0.708 174.981 174.600 -0.546 0.000 1.005 69 S CA -0.136 57.805 58.200 -0.431 0.000 1.081 69 S CB 0.029 63.124 63.200 -0.174 0.000 1.018 69 S HN 1.621 nan 8.310 nan 0.000 0.539 70 G N -0.097 108.022 108.800 -1.135 0.000 2.184 70 G HA2 -0.056 3.905 3.960 0.002 0.000 0.206 70 G HA3 -0.056 3.905 3.960 0.002 0.000 0.206 70 G C 0.600 175.389 174.900 -0.185 0.000 0.995 70 G CA -0.113 44.714 45.100 -0.455 0.000 0.651 70 G HN 1.052 nan 8.290 nan 0.000 0.511 71 G N 0.207 108.864 108.800 -0.239 0.000 2.666 71 G HA2 0.497 4.458 3.960 0.002 0.000 0.207 71 G HA3 0.497 4.458 3.960 0.002 0.000 0.207 71 G C 0.426 175.499 174.900 0.288 0.000 1.481 71 G CA 0.584 45.719 45.100 0.059 0.000 1.071 71 G HN 0.822 nan 8.290 nan 0.000 0.572 72 S N 2.003 117.833 115.700 0.217 0.000 2.488 72 S HA 0.263 4.734 4.470 0.002 0.000 0.278 72 S C -1.068 173.667 174.600 0.226 0.000 1.259 72 S CA -0.693 57.626 58.200 0.198 0.000 1.061 72 S CB 1.710 64.982 63.200 0.120 0.000 0.910 72 S HN 0.452 nan 8.310 nan 0.000 0.491 73 P HA 0.098 nan 4.420 nan 0.000 0.229 73 P C 0.903 178.125 177.300 -0.129 0.000 1.160 73 P CA 0.666 63.626 63.100 -0.234 0.000 0.777 73 P CB -0.229 31.168 31.700 -0.505 0.000 0.814 74 G N 0.466 109.270 108.800 0.007 0.000 2.645 74 G HA2 -0.158 3.803 3.960 0.002 0.000 0.246 74 G HA3 -0.158 3.803 3.960 0.002 0.000 0.246 74 G C 0.861 175.804 174.900 0.070 0.000 1.322 74 G CA 0.027 45.152 45.100 0.041 0.000 0.898 74 G HN 0.386 nan 8.290 nan 0.000 0.573 75 A N -0.928 121.954 122.820 0.104 0.000 2.169 75 A HA 0.416 4.737 4.320 0.002 0.000 0.210 75 A C 0.722 178.381 177.584 0.126 0.000 1.168 75 A CA 1.487 53.630 52.037 0.177 0.000 0.813 75 A CB 0.065 19.173 19.000 0.180 0.000 0.861 75 A HN 0.641 nan 8.150 nan 0.000 0.481 76 D N 1.174 121.611 120.400 0.061 0.000 2.210 76 D HA 0.481 5.122 4.640 0.002 0.000 0.249 76 D C -0.067 176.144 176.300 -0.147 0.000 1.078 76 D CA 0.132 54.137 54.000 0.009 0.000 0.875 76 D CB 0.862 41.732 40.800 0.116 0.000 1.175 76 D HN 0.105 nan 8.370 nan 0.000 0.440 77 R N 0.693 121.069 120.500 -0.207 0.000 2.673 77 R HA 0.477 4.819 4.340 0.002 0.000 0.281 77 R C -0.627 175.456 176.300 -0.361 0.000 0.991 77 R CA -0.984 54.929 56.100 -0.312 0.000 0.896 77 R CB 1.783 31.877 30.300 -0.344 0.000 1.201 77 R HN 0.318 nan 8.270 nan 0.000 0.457 78 V N -0.751 118.988 119.914 -0.291 0.000 2.617 78 V HA 0.677 4.798 4.120 0.002 0.000 0.298 78 V C 0.075 176.010 176.094 -0.265 0.000 1.048 78 V CA -0.775 61.354 62.300 -0.285 0.000 0.964 78 V CB 1.834 33.551 31.823 -0.176 0.000 1.004 78 V HN 0.365 nan 8.190 nan 0.000 0.466 79 V N 5.775 125.451 119.914 -0.397 0.000 2.448 79 V HA 0.709 4.831 4.120 0.002 0.000 0.295 79 V C -0.314 175.597 176.094 -0.305 0.000 1.025 79 V CA -0.261 61.744 62.300 -0.492 0.000 0.859 79 V CB 0.913 32.215 31.823 -0.868 0.000 0.988 79 V HN 1.016 nan 8.190 nan 0.000 0.431 80 F N 2.822 122.695 119.950 -0.128 0.000 2.650 80 F HA 0.906 5.434 4.527 0.001 0.000 0.320 80 F C -0.553 175.344 175.800 0.161 0.000 1.091 80 F CA -1.165 56.813 58.000 -0.037 0.000 0.962 80 F CB 1.545 40.532 39.000 -0.022 0.000 1.363 80 F HN 0.493 nan 8.300 nan 0.000 0.482 81 N N -1.014 117.930 118.700 0.408 0.000 2.619 81 N HA 0.239 4.980 4.740 0.002 0.000 0.294 81 N C -0.020 175.779 175.510 0.483 0.000 1.279 81 N CA -0.379 52.893 53.050 0.370 0.000 0.867 81 N CB 0.732 39.361 38.487 0.237 0.000 1.329 81 N HN 0.855 nan 8.380 nan 0.000 0.557 82 E N -1.182 119.255 120.200 0.396 0.000 2.463 82 E HA -0.105 4.247 4.350 0.002 0.000 0.201 82 E C -0.084 176.754 176.600 0.395 0.000 1.045 82 E CA 0.832 57.502 56.400 0.450 0.000 0.872 82 E CB -0.408 29.526 29.700 0.389 0.000 0.797 82 E HN 0.423 nan 8.360 nan 0.000 0.538 83 N N 1.394 120.231 118.700 0.228 0.000 2.322 83 N HA -0.040 4.701 4.740 0.002 0.000 0.194 83 N C -0.176 175.288 175.510 -0.077 0.000 1.126 83 N CA 0.310 53.413 53.050 0.087 0.000 0.845 83 N CB 0.077 38.601 38.487 0.061 0.000 0.976 83 N HN 0.184 nan 8.380 nan 0.000 0.475 84 N N 1.285 119.896 118.700 -0.147 0.000 2.740 84 N HA -0.208 4.534 4.740 0.002 0.000 0.248 84 N C -1.113 174.260 175.510 -0.227 0.000 1.062 84 N CA 0.601 53.326 53.050 -0.541 0.000 0.704 84 N CB -1.294 36.519 38.487 -1.122 0.000 0.968 84 N HN 0.437 nan 8.380 nan 0.000 0.547 85 Q N -0.015 119.765 119.800 -0.033 0.000 2.309 85 Q HA 0.485 4.827 4.340 0.002 0.000 0.264 85 Q C -0.298 175.710 176.000 0.013 0.000 1.008 85 Q CA -1.066 54.725 55.803 -0.019 0.000 0.853 85 Q CB 1.729 30.477 28.738 0.016 0.000 1.314 85 Q HN 0.317 nan 8.270 nan 0.000 0.448 86 L N 1.777 122.973 121.223 -0.045 0.000 2.361 86 L HA 0.274 4.615 4.340 0.002 0.000 0.278 86 L C 0.332 177.090 176.870 -0.187 0.000 1.113 86 L CA 0.648 55.432 54.840 -0.094 0.000 0.849 86 L CB 0.723 42.715 42.059 -0.111 0.000 1.155 86 L HN 0.853 nan 8.230 nan 0.000 0.452 87 A N 3.755 126.358 122.820 -0.363 0.000 1.943 87 A HA 0.652 4.973 4.320 0.002 0.000 0.213 87 A C 0.951 177.940 177.584 -0.993 0.000 1.181 87 A CA 0.859 52.449 52.037 -0.744 0.000 0.653 87 A CB -0.432 17.853 19.000 -1.192 0.000 0.833 87 A HN 1.021 nan 8.150 nan 0.000 0.451 88 G N -2.608 105.702 108.800 -0.817 0.000 2.316 88 G HA2 0.437 4.399 3.960 0.002 0.000 0.296 88 G HA3 0.437 4.399 3.960 0.002 0.000 0.296 88 G C -1.772 172.803 174.900 -0.542 0.000 1.399 88 G CA -0.049 44.699 45.100 -0.585 0.000 0.833 88 G HN 0.560 nan 8.290 nan 0.000 0.565 89 V N 1.154 120.805 119.914 -0.437 0.000 2.487 89 V HA 0.738 4.859 4.120 0.002 0.000 0.298 89 V C 0.366 176.255 176.094 -0.342 0.000 1.028 89 V CA -0.541 61.489 62.300 -0.449 0.000 0.860 89 V CB 0.973 32.440 31.823 -0.593 0.000 0.991 89 V HN 0.957 nan 8.190 nan 0.000 0.427 90 I N 1.336 121.680 120.570 -0.378 0.000 3.042 90 I HA 0.961 5.132 4.170 0.002 0.000 0.310 90 I C -0.586 175.465 176.117 -0.109 0.000 1.117 90 I CA -0.519 60.593 61.300 -0.313 0.000 1.003 90 I CB 2.711 40.365 38.000 -0.577 0.000 1.228 90 I HN 0.568 nan 8.210 nan 0.000 0.443 91 T N -0.134 114.492 114.554 0.120 0.000 2.889 91 T HA 0.392 4.743 4.350 0.002 0.000 0.315 91 T C 0.102 174.970 174.700 0.279 0.000 1.291 91 T CA -0.368 61.852 62.100 0.201 0.000 1.028 91 T CB 1.285 70.233 68.868 0.132 0.000 1.235 91 T HN 0.738 nan 8.240 nan 0.000 0.491 92 H N 1.691 120.895 119.070 0.222 0.000 2.470 92 H HA 0.140 4.697 4.556 0.002 0.000 0.289 92 H C 0.870 176.229 175.328 0.051 0.000 1.033 92 H CA 0.813 56.868 56.048 0.013 0.000 1.331 92 H CB -0.058 29.638 29.762 -0.109 0.000 1.414 92 H HN 0.521 nan 8.280 nan 0.000 0.545 93 T N 0.404 115.069 114.554 0.185 0.000 2.866 93 T HA 0.218 4.570 4.350 0.002 0.000 0.293 93 T C 1.303 176.069 174.700 0.109 0.000 1.005 93 T CA 1.074 63.246 62.100 0.120 0.000 1.162 93 T CB 0.385 69.309 68.868 0.094 0.000 0.968 93 T HN 0.658 nan 8.240 nan 0.000 0.530 94 G N 1.684 110.535 108.800 0.086 0.000 2.195 94 G HA2 -0.043 3.918 3.960 0.002 0.000 0.246 94 G HA3 -0.043 3.918 3.960 0.002 0.000 0.246 94 G C 0.195 175.150 174.900 0.090 0.000 0.984 94 G CA 0.004 45.151 45.100 0.079 0.000 0.633 94 G HN 1.151 nan 8.290 nan 0.000 0.525 95 A N -0.246 122.638 122.820 0.108 0.000 2.288 95 A HA 0.943 5.264 4.320 0.002 0.000 0.328 95 A C 0.502 178.125 177.584 0.065 0.000 1.123 95 A CA 0.694 52.798 52.037 0.111 0.000 0.861 95 A CB 1.243 20.344 19.000 0.169 0.000 1.272 95 A HN 1.837 nan 8.150 nan 0.000 0.490 96 S N -0.566 115.163 115.700 0.048 0.000 2.549 96 S HA 0.735 5.206 4.470 0.002 0.000 0.297 96 S C 0.694 175.285 174.600 -0.015 0.000 1.115 96 S CA 0.108 58.315 58.200 0.011 0.000 1.059 96 S CB 0.899 64.105 63.200 0.009 0.000 1.046 96 S HN 2.666 nan 8.310 nan 0.000 0.506 97 G N 2.713 111.483 108.800 -0.049 0.000 2.581 97 G HA2 -0.322 3.640 3.960 0.002 0.000 0.291 97 G HA3 -0.322 3.640 3.960 0.002 0.000 0.291 97 G C 0.330 175.140 174.900 -0.150 0.000 1.277 97 G CA 0.345 45.394 45.100 -0.085 0.000 0.959 97 G HN 0.788 nan 8.290 nan 0.000 0.554 98 N N 2.187 120.804 118.700 -0.137 0.000 2.449 98 N HA 0.016 4.757 4.740 0.002 0.000 0.191 98 N C 0.734 176.212 175.510 -0.054 0.000 1.161 98 N CA 0.219 53.160 53.050 -0.181 0.000 0.863 98 N CB -0.343 38.102 38.487 -0.070 0.000 0.980 98 N HN 0.427 nan 8.380 nan 0.000 0.458 99 N N 0.293 118.997 118.700 0.007 0.000 2.399 99 N HA 0.137 4.879 4.740 0.002 0.000 0.250 99 N C -0.377 175.218 175.510 0.142 0.000 1.272 99 N CA 0.459 53.583 53.050 0.123 0.000 0.928 99 N CB 0.503 39.060 38.487 0.117 0.000 1.158 99 N HN -0.093 nan 8.380 nan 0.000 0.463 100 F N -0.773 119.387 119.950 0.350 0.000 2.593 100 F HA 0.490 5.018 4.527 0.002 0.000 0.320 100 F C 0.184 176.267 175.800 0.471 0.000 1.060 100 F CA -0.880 57.340 58.000 0.367 0.000 0.940 100 F CB 1.527 40.809 39.000 0.471 0.000 1.268 100 F HN 0.118 nan 8.300 nan 0.000 0.475 101 V N -1.716 118.538 119.914 0.567 0.000 2.962 101 V HA 0.609 4.731 4.120 0.002 0.000 0.313 101 V C -0.725 175.410 176.094 0.068 0.000 1.099 101 V CA -1.075 61.446 62.300 0.369 0.000 0.971 101 V CB 1.757 33.713 31.823 0.222 0.000 1.028 101 V HN 0.750 nan 8.190 nan 0.000 0.430 102 E N 0.936 121.025 120.200 -0.185 0.000 2.366 102 E HA 0.352 4.703 4.350 0.002 0.000 0.266 102 E C -0.535 176.010 176.600 -0.090 0.000 1.051 102 E CA -0.472 55.730 56.400 -0.329 0.000 0.884 102 E CB 1.398 30.866 29.700 -0.387 0.000 1.006 102 E HN 0.851 nan 8.360 nan 0.000 0.417 103 c N 2.071 120.638 118.600 -0.054 0.000 2.595 103 c HA 0.226 4.797 4.570 0.002 0.000 0.384 103 c C 1.218 175.348 174.090 0.066 0.000 1.289 103 c CA -0.582 55.773 56.329 0.043 0.000 2.372 103 c CB -0.058 42.515 42.510 0.104 0.000 2.593 103 c HN 0.764 nan 8.230 nan 0.000 0.639 104 T N 0.000 114.593 114.554 0.066 0.000 3.816 104 T HA 0.000 4.351 4.350 0.002 0.000 0.228 104 T CA 0.000 62.122 62.100 0.036 0.000 1.349 104 T CB 0.000 68.878 68.868 0.016 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658