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 2iug_1_A DATA FIRST_RESID 3 DATA SEQUENCE NNMSLQNAEW YWGDISREEV NEKLRDTADG TFLVRDASTK MHGDYTLTLR DATA SEQUENCE KGGNNKLIKI FHRDGKYGFS DPLTFSSVVE LINHYRNESL AQYNPKLDVK DATA SEQUENCE LLYPVSKYQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.460 175.510 -0.084 0.000 1.280 3 N CA 0.000 53.003 53.050 -0.078 0.000 0.885 3 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 4 N N -0.866 117.737 118.700 -0.161 0.000 2.805 4 N HA -0.348 4.395 4.740 0.004 0.000 0.216 4 N C 0.870 176.325 175.510 -0.092 0.000 0.930 4 N CA 1.862 54.829 53.050 -0.138 0.000 1.376 4 N CB -0.752 37.704 38.487 -0.052 0.000 0.939 4 N HN 0.618 nan 8.380 nan 0.000 0.583 5 M N 0.728 120.289 119.600 -0.065 0.000 2.123 5 M HA -0.029 4.453 4.480 0.004 0.000 0.263 5 M C 2.127 178.377 176.300 -0.083 0.000 1.069 5 M CA 2.285 57.552 55.300 -0.054 0.000 1.133 5 M CB -0.129 32.451 32.600 -0.032 0.000 1.356 5 M HN 0.303 nan 8.290 nan 0.000 0.415 6 S N 0.665 116.309 115.700 -0.094 0.000 2.359 6 S HA -0.203 4.270 4.470 0.004 0.000 0.224 6 S C 1.878 176.358 174.600 -0.201 0.000 1.035 6 S CA 1.667 59.797 58.200 -0.117 0.000 1.018 6 S CB -1.196 61.947 63.200 -0.094 0.000 0.876 6 S HN 0.594 nan 8.310 nan 0.000 0.448 7 L N 1.004 122.065 121.223 -0.270 0.000 2.131 7 L HA 0.120 4.462 4.340 0.004 0.000 0.206 7 L C 2.678 179.314 176.870 -0.390 0.000 1.087 7 L CA 1.533 56.093 54.840 -0.467 0.000 0.767 7 L CB -0.735 40.914 42.059 -0.684 0.000 0.917 7 L HN 0.176 nan 8.230 nan 0.000 0.441 8 Q N -0.077 119.612 119.800 -0.184 0.000 2.167 8 Q HA -0.120 4.222 4.340 0.004 0.000 0.202 8 Q C 1.643 177.627 176.000 -0.026 0.000 0.970 8 Q CA 1.609 57.421 55.803 0.014 0.000 0.855 8 Q CB -0.362 28.388 28.738 0.021 0.000 0.911 8 Q HN 0.703 nan 8.270 nan 0.000 0.438 9 N N -0.304 118.346 118.700 -0.083 0.000 2.336 9 N HA 0.161 4.904 4.740 0.004 0.000 0.189 9 N C -0.181 175.249 175.510 -0.133 0.000 1.113 9 N CA -0.249 52.775 53.050 -0.044 0.000 0.858 9 N CB 0.447 38.910 38.487 -0.040 0.000 0.970 9 N HN 0.022 nan 8.380 nan 0.000 0.471 10 A N 1.603 124.207 122.820 -0.361 0.000 2.454 10 A HA 0.014 4.337 4.320 0.004 0.000 0.260 10 A C 1.278 178.436 177.584 -0.709 0.000 1.106 10 A CA -0.344 51.246 52.037 -0.745 0.000 0.780 10 A CB 0.199 18.294 19.000 -1.507 0.000 1.044 10 A HN 0.470 nan 8.150 nan 0.000 0.498 11 E N 2.777 122.645 120.200 -0.553 0.000 2.153 11 E HA -0.198 4.155 4.350 0.004 0.000 0.194 11 E C 1.044 177.370 176.600 -0.456 0.000 0.988 11 E CA 1.453 57.596 56.400 -0.428 0.000 0.811 11 E CB -0.239 29.429 29.700 -0.052 0.000 0.746 11 E HN 0.942 nan 8.360 nan 0.000 0.466 12 W N 0.059 121.325 121.300 -0.057 0.000 3.256 12 W HA 0.195 4.857 4.660 0.003 0.000 0.269 12 W C -0.147 176.469 176.519 0.161 0.000 1.310 12 W CA -0.832 56.531 57.345 0.031 0.000 1.673 12 W CB -0.622 28.829 29.460 -0.015 0.000 1.115 12 W HN -0.082 nan 8.180 nan 0.000 0.686 13 Y N 0.949 121.123 120.300 -0.211 0.000 2.367 13 Y HA 0.238 4.790 4.550 0.003 0.000 0.342 13 Y C -0.194 175.592 175.900 -0.190 0.000 0.979 13 Y CA -1.437 56.631 58.100 -0.054 0.000 1.161 13 Y CB 0.211 38.501 38.460 -0.282 0.000 1.155 13 Y HN -0.068 nan 8.280 nan 0.000 0.503 14 W N 4.407 125.370 121.300 -0.562 0.000 3.127 14 W HA 0.392 5.054 4.660 0.004 0.000 0.344 14 W C 1.293 177.473 176.519 -0.565 0.000 1.151 14 W CA 0.663 57.725 57.345 -0.472 0.000 1.765 14 W CB 0.148 29.475 29.460 -0.222 0.000 1.085 14 W HN 1.037 nan 8.180 nan 0.000 0.596 15 G N 1.230 109.516 108.800 -0.857 0.000 2.550 15 G HA2 -0.370 3.593 3.960 0.004 0.000 0.277 15 G HA3 -0.370 3.593 3.960 0.004 0.000 0.277 15 G C -0.527 174.339 174.900 -0.056 0.000 1.190 15 G CA 0.369 45.205 45.100 -0.439 0.000 0.971 15 G HN 0.093 nan 8.290 nan 0.000 0.559 16 D N 1.508 121.913 120.400 0.008 0.000 2.468 16 D HA 0.544 5.186 4.640 0.004 0.000 0.218 16 D C 0.578 176.900 176.300 0.037 0.000 1.155 16 D CA 0.310 54.338 54.000 0.047 0.000 0.924 16 D CB -0.532 40.299 40.800 0.052 0.000 1.029 16 D HN 0.803 nan 8.370 nan 0.000 0.515 17 I N -0.680 119.913 120.570 0.039 0.000 2.969 17 I HA 0.607 4.780 4.170 0.004 0.000 0.307 17 I C -0.237 175.881 176.117 0.001 0.000 1.149 17 I CA -1.036 60.275 61.300 0.018 0.000 1.008 17 I CB 2.029 40.034 38.000 0.009 0.000 1.232 17 I HN 0.122 nan 8.210 nan 0.000 0.435 18 S N 2.787 118.477 115.700 -0.018 0.000 2.652 18 S HA 0.469 4.941 4.470 0.004 0.000 0.270 18 S C 0.868 175.445 174.600 -0.039 0.000 1.243 18 S CA -0.752 57.437 58.200 -0.020 0.000 0.999 18 S CB 1.643 64.831 63.200 -0.020 0.000 0.973 18 S HN 0.799 nan 8.310 nan 0.000 0.544 19 R N 0.728 121.208 120.500 -0.032 0.000 2.133 19 R HA -0.129 4.214 4.340 0.004 0.000 0.247 19 R C 1.877 178.143 176.300 -0.057 0.000 1.151 19 R CA 1.738 57.812 56.100 -0.043 0.000 0.971 19 R CB -0.401 29.877 30.300 -0.036 0.000 0.866 19 R HN 0.709 nan 8.270 nan 0.000 0.447 20 E N 0.765 120.935 120.200 -0.051 0.000 2.047 20 E HA -0.180 4.172 4.350 0.004 0.000 0.191 20 E C 1.878 178.432 176.600 -0.076 0.000 0.987 20 E CA 1.275 57.642 56.400 -0.054 0.000 0.799 20 E CB -0.165 29.511 29.700 -0.041 0.000 0.752 20 E HN 0.515 nan 8.360 nan 0.000 0.449 21 E N 0.736 120.883 120.200 -0.087 0.000 2.106 21 E HA -0.095 4.257 4.350 0.004 0.000 0.192 21 E C 2.260 178.743 176.600 -0.194 0.000 0.984 21 E CA 0.817 57.140 56.400 -0.128 0.000 0.806 21 E CB -0.048 29.579 29.700 -0.123 0.000 0.750 21 E HN -0.017 nan 8.360 nan 0.000 0.458 22 V N 2.238 122.044 119.914 -0.180 0.000 2.392 22 V HA -0.281 3.842 4.120 0.004 0.000 0.249 22 V C 1.888 177.885 176.094 -0.161 0.000 1.059 22 V CA 1.710 63.889 62.300 -0.202 0.000 1.051 22 V CB -0.489 31.257 31.823 -0.128 0.000 0.658 22 V HN 0.297 nan 8.190 nan 0.000 0.455 23 N N -0.127 118.504 118.700 -0.115 0.000 2.188 23 N HA -0.153 4.590 4.740 0.004 0.000 0.184 23 N C 1.922 177.378 175.510 -0.090 0.000 1.018 23 N CA 1.269 54.267 53.050 -0.087 0.000 0.858 23 N CB -0.241 38.207 38.487 -0.065 0.000 0.989 23 N HN 0.490 nan 8.380 nan 0.000 0.426 24 E N 1.298 121.435 120.200 -0.104 0.000 2.208 24 E HA -0.020 4.333 4.350 0.004 0.000 0.193 24 E C 1.263 177.795 176.600 -0.113 0.000 0.988 24 E CA 1.044 57.387 56.400 -0.095 0.000 0.828 24 E CB 0.075 29.722 29.700 -0.089 0.000 0.763 24 E HN 0.301 nan 8.360 nan 0.000 0.478 25 K N -0.400 119.901 120.400 -0.166 0.000 2.288 25 K HA 0.057 4.379 4.320 0.004 0.000 0.201 25 K C 1.472 177.998 176.600 -0.124 0.000 1.048 25 K CA 0.747 56.921 56.287 -0.188 0.000 0.956 25 K CB 0.197 32.489 32.500 -0.346 0.000 0.746 25 K HN 0.186 nan 8.250 nan 0.000 0.461 26 L N 0.280 121.443 121.223 -0.100 0.000 2.693 26 L HA 0.152 4.494 4.340 0.004 0.000 0.235 26 L C 0.761 177.607 176.870 -0.040 0.000 1.127 26 L CA -0.295 54.511 54.840 -0.056 0.000 0.914 26 L CB 0.071 42.105 42.059 -0.043 0.000 1.193 26 L HN 0.087 nan 8.230 nan 0.000 0.502 27 R N 2.373 122.843 120.500 -0.050 0.000 2.486 27 R HA -0.094 4.249 4.340 0.004 0.000 0.303 27 R C -0.293 175.989 176.300 -0.030 0.000 0.958 27 R CA 0.548 56.625 56.100 -0.038 0.000 1.077 27 R CB -0.010 30.265 30.300 -0.042 0.000 0.921 27 R HN 0.232 nan 8.270 nan 0.000 0.406 28 D N 1.817 122.203 120.400 -0.022 0.000 2.723 28 D HA -0.165 4.478 4.640 0.004 0.000 0.236 28 D C -0.147 176.141 176.300 -0.020 0.000 1.138 28 D CA 1.651 55.639 54.000 -0.019 0.000 0.676 28 D CB -1.070 39.717 40.800 -0.021 0.000 1.069 28 D HN 0.723 nan 8.370 nan 0.000 0.430 29 T N -3.835 110.711 114.554 -0.012 0.000 2.948 29 T HA 0.725 5.077 4.350 0.004 0.000 0.285 29 T C 0.401 175.112 174.700 0.017 0.000 1.019 29 T CA -0.400 61.694 62.100 -0.009 0.000 1.013 29 T CB 2.462 71.331 68.868 0.003 0.000 1.117 29 T HN 0.281 nan 8.240 nan 0.000 0.533 30 A N 1.047 123.882 122.820 0.024 0.000 2.351 30 A HA 0.460 4.782 4.320 0.004 0.000 0.257 30 A C 0.079 177.755 177.584 0.154 0.000 1.087 30 A CA -0.615 51.467 52.037 0.075 0.000 0.798 30 A CB -0.504 18.531 19.000 0.058 0.000 1.033 30 A HN 0.880 nan 8.150 nan 0.000 0.488 31 D N 0.436 120.911 120.400 0.126 0.000 2.658 31 D HA 0.323 4.965 4.640 0.004 0.000 0.230 31 D C 1.290 177.689 176.300 0.166 0.000 1.118 31 D CA 2.377 56.446 54.000 0.115 0.000 0.848 31 D CB 0.368 41.214 40.800 0.077 0.000 1.160 31 D HN 1.136 nan 8.370 nan 0.000 0.497 32 G N 1.679 110.553 108.800 0.123 0.000 2.201 32 G HA2 -0.241 3.721 3.960 0.004 0.000 0.212 32 G HA3 -0.241 3.721 3.960 0.004 0.000 0.212 32 G C 0.563 175.592 174.900 0.215 0.000 0.994 32 G CA 0.106 45.253 45.100 0.078 0.000 0.644 32 G HN 0.601 nan 8.290 nan 0.000 0.508 33 T N 1.705 116.439 114.554 0.301 0.000 2.901 33 T HA 0.551 4.904 4.350 0.004 0.000 0.301 33 T C -0.196 174.672 174.700 0.280 0.000 1.012 33 T CA 1.068 63.350 62.100 0.304 0.000 1.135 33 T CB 0.527 69.517 68.868 0.204 0.000 0.936 33 T HN 1.169 nan 8.240 nan 0.000 0.539 34 F N 2.058 122.044 119.950 0.060 0.000 2.668 34 F HA 0.773 5.303 4.527 0.004 0.000 0.309 34 F C -1.934 173.917 175.800 0.085 0.000 1.117 34 F CA -1.727 56.284 58.000 0.019 0.000 0.951 34 F CB 1.027 39.995 39.000 -0.053 0.000 1.323 34 F HN 0.502 nan 8.300 nan 0.000 0.451 35 L N 0.234 121.573 121.223 0.194 0.000 2.600 35 L HA 0.950 5.292 4.340 0.004 0.000 0.257 35 L C -1.939 175.140 176.870 0.348 0.000 1.048 35 L CA -1.290 53.711 54.840 0.269 0.000 0.869 35 L CB 1.637 43.789 42.059 0.154 0.000 1.482 35 L HN 0.604 nan 8.230 nan 0.000 0.408 36 V N 0.801 121.010 119.914 0.492 0.000 2.531 36 V HA 0.819 4.941 4.120 0.004 0.000 0.301 36 V C -0.275 176.084 176.094 0.442 0.000 1.034 36 V CA -0.415 62.160 62.300 0.458 0.000 0.865 36 V CB 1.640 33.813 31.823 0.583 0.000 0.995 36 V HN 0.988 nan 8.190 nan 0.000 0.424 37 R N 1.756 122.460 120.500 0.340 0.000 2.939 37 R HA 0.736 5.078 4.340 0.004 0.000 0.254 37 R C -1.306 175.257 176.300 0.439 0.000 1.123 37 R CA -1.075 55.197 56.100 0.287 0.000 1.020 37 R CB 1.023 31.414 30.300 0.152 0.000 1.206 37 R HN 0.410 nan 8.270 nan 0.000 0.491 38 D N 0.677 121.314 120.400 0.394 0.000 2.382 38 D HA 0.217 4.860 4.640 0.004 0.000 0.245 38 D C -0.012 176.402 176.300 0.190 0.000 1.120 38 D CA 0.148 54.368 54.000 0.366 0.000 0.890 38 D CB 1.173 42.132 40.800 0.264 0.000 1.201 38 D HN 0.674 nan 8.370 nan 0.000 0.433 39 A N 1.408 124.294 122.820 0.110 0.000 2.498 39 A HA 0.171 4.493 4.320 0.004 0.000 0.239 39 A C 1.417 179.045 177.584 0.074 0.000 1.068 39 A CA 0.160 52.244 52.037 0.078 0.000 0.766 39 A CB 0.181 19.212 19.000 0.052 0.000 1.003 39 A HN 0.555 nan 8.150 nan 0.000 0.497 40 S N 0.915 116.660 115.700 0.075 0.000 2.453 40 S HA 0.041 4.513 4.470 0.004 0.000 0.231 40 S C 0.707 175.355 174.600 0.080 0.000 1.005 40 S CA 1.097 59.337 58.200 0.068 0.000 0.949 40 S CB -0.584 62.647 63.200 0.052 0.000 0.774 40 S HN 1.584 nan 8.310 nan 0.000 0.510 41 T N -1.775 112.846 114.554 0.112 0.000 2.952 41 T HA 0.477 4.830 4.350 0.004 0.000 0.305 41 T C -0.027 174.727 174.700 0.090 0.000 1.064 41 T CA -1.022 61.139 62.100 0.103 0.000 1.008 41 T CB 1.870 70.818 68.868 0.133 0.000 1.078 41 T HN -0.072 nan 8.240 nan 0.000 0.459 42 K N 1.255 121.684 120.400 0.048 0.000 2.360 42 K HA -0.080 4.243 4.320 0.004 0.000 0.201 42 K C 1.954 178.581 176.600 0.044 0.000 1.046 42 K CA 0.874 57.186 56.287 0.042 0.000 0.945 42 K CB -0.268 32.252 32.500 0.033 0.000 0.750 42 K HN 0.718 nan 8.250 nan 0.000 0.464 43 M N 0.506 120.090 119.600 -0.025 0.000 2.195 43 M HA -0.196 4.286 4.480 0.004 0.000 0.260 43 M C 0.527 176.720 176.300 -0.179 0.000 1.066 43 M CA 1.712 56.917 55.300 -0.158 0.000 1.089 43 M CB 0.077 32.483 32.600 -0.323 0.000 1.377 43 M HN 0.127 nan 8.290 nan 0.000 0.411 44 H N 0.258 119.412 119.070 0.140 0.000 2.507 44 H HA 0.442 5.000 4.556 0.003 0.000 0.281 44 H C 0.594 175.919 175.328 -0.005 0.000 1.160 44 H CA 0.607 56.731 56.048 0.128 0.000 0.981 44 H CB -0.562 29.235 29.762 0.058 0.000 1.665 44 H HN 0.574 nan 8.280 nan 0.000 0.554 45 G N 0.780 109.677 108.800 0.161 0.000 2.712 45 G HA2 -0.242 3.721 3.960 0.004 0.000 0.683 45 G HA3 -0.242 3.721 3.960 0.004 0.000 0.683 45 G C 0.121 175.024 174.900 0.006 0.000 1.320 45 G CA -0.269 44.821 45.100 -0.016 0.000 0.847 45 G HN 0.270 nan 8.290 nan 0.000 0.553 46 D N -0.679 119.690 120.400 -0.051 0.000 2.249 46 D HA 0.221 4.863 4.640 0.004 0.000 0.205 46 D C 0.617 176.541 176.300 -0.627 0.000 0.962 46 D CA 1.588 55.379 54.000 -0.348 0.000 0.860 46 D CB 0.076 40.593 40.800 -0.472 0.000 0.955 46 D HN 0.429 nan 8.370 nan 0.000 0.505 47 Y N -1.414 118.955 120.300 0.114 0.000 2.615 47 Y HA 0.430 4.983 4.550 0.005 0.000 0.341 47 Y C -0.204 175.736 175.900 0.067 0.000 1.089 47 Y CA -1.168 57.008 58.100 0.127 0.000 1.049 47 Y CB 1.841 40.400 38.460 0.164 0.000 1.296 47 Y HN -0.466 nan 8.280 nan 0.000 0.470 48 T N 2.945 117.649 114.554 0.250 0.000 2.786 48 T HA 0.382 4.735 4.350 0.004 0.000 0.283 48 T C -1.226 173.556 174.700 0.137 0.000 0.992 48 T CA -0.537 61.637 62.100 0.123 0.000 0.954 48 T CB 0.995 69.905 68.868 0.070 0.000 0.934 48 T HN 0.421 nan 8.240 nan 0.000 0.440 49 L N 4.187 125.451 121.223 0.068 0.000 2.281 49 L HA 0.507 4.850 4.340 0.004 0.000 0.285 49 L C -0.160 176.708 176.870 -0.004 0.000 1.074 49 L CA 0.362 55.227 54.840 0.042 0.000 0.817 49 L CB 0.412 42.447 42.059 -0.039 0.000 1.168 49 L HN 0.606 nan 8.230 nan 0.000 0.434 50 T N 6.590 121.173 114.554 0.048 0.000 2.771 50 T HA 0.612 4.964 4.350 0.004 0.000 0.281 50 T C -0.795 173.938 174.700 0.055 0.000 0.982 50 T CA -0.312 61.800 62.100 0.021 0.000 0.978 50 T CB 1.228 70.102 68.868 0.010 0.000 0.930 50 T HN 0.539 nan 8.240 nan 0.000 0.447 51 L N 2.662 123.894 121.223 0.015 0.000 2.401 51 L HA 0.768 5.110 4.340 0.004 0.000 0.266 51 L C -0.618 176.268 176.870 0.026 0.000 0.991 51 L CA -0.956 53.905 54.840 0.035 0.000 0.818 51 L CB 1.938 43.973 42.059 -0.041 0.000 1.321 51 L HN 0.416 nan 8.230 nan 0.000 0.413 52 R N 3.420 123.955 120.500 0.058 0.000 2.234 52 R HA 0.619 4.961 4.340 0.004 0.000 0.324 52 R C -1.310 175.010 176.300 0.033 0.000 1.054 52 R CA -0.131 55.997 56.100 0.045 0.000 0.912 52 R CB 0.413 30.757 30.300 0.073 0.000 1.030 52 R HN 0.606 nan 8.270 nan 0.000 0.455 53 K N 2.291 122.699 120.400 0.014 0.000 2.619 53 K HA 0.400 4.722 4.320 0.004 0.000 0.251 53 K C -0.496 176.105 176.600 0.002 0.000 0.987 53 K CA 0.326 56.617 56.287 0.007 0.000 0.844 53 K CB 1.292 33.786 32.500 -0.010 0.000 1.237 53 K HN 0.606 nan 8.250 nan 0.000 0.447 54 G N 2.748 111.552 108.800 0.008 0.000 2.323 54 G HA2 -0.078 3.885 3.960 0.004 0.000 0.292 54 G HA3 -0.078 3.885 3.960 0.004 0.000 0.292 54 G C 0.851 175.752 174.900 0.001 0.000 1.040 54 G CA 0.861 45.963 45.100 0.004 0.000 0.942 54 G HN 1.807 nan 8.290 nan 0.000 0.506 55 G N -1.681 107.122 108.800 0.005 0.000 2.148 55 G HA2 -0.291 3.672 3.960 0.004 0.000 0.254 55 G HA3 -0.291 3.672 3.960 0.004 0.000 0.254 55 G C 0.064 174.961 174.900 -0.005 0.000 0.981 55 G CA 0.605 45.705 45.100 0.001 0.000 0.670 55 G HN 1.109 nan 8.290 nan 0.000 0.528 56 N N -0.076 118.622 118.700 -0.005 0.000 2.229 56 N HA 0.400 5.143 4.740 0.004 0.000 0.298 56 N C -1.175 174.328 175.510 -0.012 0.000 1.114 56 N CA -0.744 52.299 53.050 -0.012 0.000 0.776 56 N CB 1.221 39.699 38.487 -0.015 0.000 1.501 56 N HN 0.081 nan 8.380 nan 0.000 0.474 57 N N 1.410 120.099 118.700 -0.018 0.000 2.521 57 N HA 0.125 4.867 4.740 0.004 0.000 0.236 57 N C -0.463 175.030 175.510 -0.029 0.000 1.067 57 N CA -0.217 52.821 53.050 -0.021 0.000 0.939 57 N CB 0.686 39.157 38.487 -0.027 0.000 1.201 57 N HN 0.175 nan 8.380 nan 0.000 0.511 58 K N 1.874 122.254 120.400 -0.033 0.000 2.298 58 K HA 0.252 4.575 4.320 0.004 0.000 0.280 58 K C -0.269 176.297 176.600 -0.057 0.000 1.032 58 K CA -0.529 55.730 56.287 -0.048 0.000 0.958 58 K CB 1.063 33.528 32.500 -0.059 0.000 0.978 58 K HN 0.254 nan 8.250 nan 0.000 0.472 59 L N 4.031 125.218 121.223 -0.061 0.000 2.280 59 L HA 0.436 4.778 4.340 0.004 0.000 0.287 59 L C -0.132 176.682 176.870 -0.093 0.000 1.023 59 L CA -0.127 54.672 54.840 -0.068 0.000 0.819 59 L CB 0.836 42.861 42.059 -0.056 0.000 1.212 59 L HN 0.460 nan 8.230 nan 0.000 0.420 60 I N 3.386 123.869 120.570 -0.144 0.000 2.411 60 I HA 0.308 4.481 4.170 0.004 0.000 0.284 60 I C -0.142 175.841 176.117 -0.224 0.000 1.012 60 I CA -0.725 60.429 61.300 -0.244 0.000 1.119 60 I CB 1.131 38.814 38.000 -0.528 0.000 1.261 60 I HN 0.474 nan 8.210 nan 0.000 0.448 61 K N 6.520 126.809 120.400 -0.185 0.000 2.401 61 K HA 0.406 4.729 4.320 0.004 0.000 0.278 61 K C -0.568 175.896 176.600 -0.226 0.000 1.018 61 K CA 0.094 56.215 56.287 -0.276 0.000 0.981 61 K CB 0.909 33.094 32.500 -0.526 0.000 0.933 61 K HN 0.497 nan 8.250 nan 0.000 0.477 62 I N 4.412 124.931 120.570 -0.084 0.000 2.328 62 I HA 0.216 4.388 4.170 0.004 0.000 0.287 62 I C -0.395 175.769 176.117 0.078 0.000 1.012 62 I CA -0.544 60.856 61.300 0.165 0.000 1.195 62 I CB 0.353 38.565 38.000 0.354 0.000 1.350 62 I HN 0.370 nan 8.210 nan 0.000 0.464 63 F N 4.332 124.455 119.950 0.288 0.000 2.377 63 F HA 0.389 4.918 4.527 0.003 0.000 0.328 63 F C 0.382 176.320 175.800 0.230 0.000 1.094 63 F CA -0.326 57.801 58.000 0.212 0.000 1.093 63 F CB 0.973 40.060 39.000 0.145 0.000 1.214 63 F HN 0.459 nan 8.300 nan 0.000 0.518 64 H N 2.484 121.691 119.070 0.229 0.000 2.771 64 H HA 0.612 5.170 4.556 0.004 0.000 0.361 64 H C -1.324 173.958 175.328 -0.076 0.000 1.108 64 H CA -1.053 54.962 56.048 -0.056 0.000 1.201 64 H CB 1.402 31.120 29.762 -0.073 0.000 1.681 64 H HN 0.647 nan 8.280 nan 0.000 0.534 65 R N 3.597 123.649 120.500 -0.746 0.000 2.572 65 R HA 0.204 4.546 4.340 0.004 0.000 0.273 65 R C -1.293 174.703 176.300 -0.506 0.000 1.168 65 R CA -0.363 55.377 56.100 -0.600 0.000 1.021 65 R CB 0.727 30.867 30.300 -0.266 0.000 1.249 65 R HN 0.947 nan 8.270 nan 0.000 0.423 66 D N 3.077 123.219 120.400 -0.431 0.000 2.800 66 D HA -0.169 4.473 4.640 0.004 0.000 0.232 66 D C 0.716 176.931 176.300 -0.142 0.000 1.137 66 D CA 2.028 55.904 54.000 -0.207 0.000 0.718 66 D CB -1.010 39.706 40.800 -0.139 0.000 1.084 66 D HN 1.091 nan 8.370 nan 0.000 0.432 67 G N -1.132 107.600 108.800 -0.114 0.000 2.179 67 G HA2 -0.353 3.610 3.960 0.004 0.000 0.260 67 G HA3 -0.353 3.610 3.960 0.004 0.000 0.260 67 G C 0.379 175.292 174.900 0.020 0.000 0.977 67 G CA 0.872 46.035 45.100 0.106 0.000 0.641 67 G HN 0.426 nan 8.290 nan 0.000 0.533 68 K N -0.499 119.812 120.400 -0.148 0.000 2.123 68 K HA 0.721 5.043 4.320 0.004 0.000 0.248 68 K C -0.837 175.601 176.600 -0.270 0.000 0.969 68 K CA -0.551 55.680 56.287 -0.092 0.000 0.882 68 K CB 1.541 34.011 32.500 -0.050 0.000 1.080 68 K HN 0.201 nan 8.250 nan 0.000 0.441 69 Y N -1.402 119.039 120.300 0.236 0.000 2.581 69 Y HA 0.618 5.170 4.550 0.004 0.000 0.345 69 Y C 0.473 176.504 175.900 0.218 0.000 1.036 69 Y CA -0.703 57.552 58.100 0.258 0.000 1.042 69 Y CB 2.830 41.427 38.460 0.230 0.000 1.289 69 Y HN 0.808 nan 8.280 nan 0.000 0.471 70 G N -0.097 108.885 108.800 0.303 0.000 2.349 70 G HA2 0.244 4.206 3.960 0.004 0.000 0.294 70 G HA3 0.244 4.206 3.960 0.004 0.000 0.294 70 G C -0.907 174.079 174.900 0.143 0.000 1.380 70 G CA -0.825 44.347 45.100 0.120 0.000 0.811 70 G HN 0.548 nan 8.290 nan 0.000 0.519 71 F N 0.744 120.743 119.950 0.082 0.000 2.619 71 F HA 0.327 4.856 4.527 0.004 0.000 0.293 71 F C 1.612 177.549 175.800 0.229 0.000 1.119 71 F CA 0.661 58.627 58.000 -0.057 0.000 1.445 71 F CB 0.671 39.220 39.000 -0.752 0.000 1.119 71 F HN 0.597 nan 8.300 nan 0.000 0.573 72 S N -1.846 114.082 115.700 0.380 0.000 2.611 72 S HA 0.246 4.718 4.470 0.004 0.000 0.268 72 S C -1.650 173.062 174.600 0.187 0.000 1.156 72 S CA -1.269 57.126 58.200 0.325 0.000 0.817 72 S CB 1.892 65.317 63.200 0.376 0.000 1.122 72 S HN -0.119 nan 8.310 nan 0.000 0.466 73 D N 2.682 123.147 120.400 0.107 0.000 2.302 73 D HA 0.437 5.079 4.640 0.004 0.000 0.248 73 D C -1.812 174.518 176.300 0.051 0.000 1.094 73 D CA -0.376 53.654 54.000 0.049 0.000 0.897 73 D CB 0.763 41.564 40.800 0.000 0.000 1.200 73 D HN 0.529 nan 8.370 nan 0.000 0.429 74 P HA 0.169 nan 4.420 nan 0.000 0.275 74 P C -0.429 176.875 177.300 0.007 0.000 1.228 74 P CA -0.345 62.754 63.100 -0.003 0.000 0.786 74 P CB 0.923 32.605 31.700 -0.028 0.000 0.927 75 L N 2.629 123.854 121.223 0.004 0.000 2.342 75 L HA 0.151 4.493 4.340 0.004 0.000 0.285 75 L C 1.683 178.527 176.870 -0.044 0.000 1.095 75 L CA -0.160 54.695 54.840 0.025 0.000 0.843 75 L CB 0.238 42.322 42.059 0.042 0.000 1.201 75 L HN 0.562 nan 8.230 nan 0.000 0.445 76 T N -1.502 112.973 114.554 -0.132 0.000 3.022 76 T HA 0.193 4.546 4.350 0.004 0.000 0.250 76 T C 0.395 174.832 174.700 -0.438 0.000 1.060 76 T CA -0.110 61.797 62.100 -0.321 0.000 1.013 76 T CB -0.045 68.526 68.868 -0.494 0.000 0.982 76 T HN 0.105 nan 8.240 nan 0.000 0.508 77 F N 2.083 122.037 119.950 0.007 0.000 2.394 77 F HA 0.477 5.007 4.527 0.004 0.000 0.340 77 F C 1.543 177.447 175.800 0.174 0.000 1.105 77 F CA -0.840 57.190 58.000 0.050 0.000 1.124 77 F CB 1.580 40.594 39.000 0.024 0.000 1.145 77 F HN -0.044 nan 8.300 nan 0.000 0.505 78 S N 0.382 116.256 115.700 0.291 0.000 2.522 78 S HA 0.016 4.489 4.470 0.004 0.000 0.227 78 S C 0.169 174.979 174.600 0.350 0.000 0.986 78 S CA 0.433 58.799 58.200 0.277 0.000 0.929 78 S CB -0.288 63.003 63.200 0.152 0.000 0.769 78 S HN 0.635 nan 8.310 nan 0.000 0.529 79 S N -0.960 114.900 115.700 0.267 0.000 2.547 79 S HA 0.427 4.899 4.470 0.004 0.000 0.270 79 S C 0.630 175.063 174.600 -0.279 0.000 1.150 79 S CA -0.816 57.323 58.200 -0.103 0.000 0.850 79 S CB 1.176 64.337 63.200 -0.065 0.000 1.118 79 S HN -0.141 nan 8.310 nan 0.000 0.461 80 V N 1.627 121.155 119.914 -0.644 0.000 2.324 80 V HA -0.174 3.948 4.120 0.004 0.000 0.250 80 V C 2.425 178.422 176.094 -0.162 0.000 1.060 80 V CA 2.208 64.264 62.300 -0.406 0.000 1.042 80 V CB -1.047 30.474 31.823 -0.504 0.000 0.650 80 V HN 0.774 nan 8.190 nan 0.000 0.450 81 V N -0.051 119.843 119.914 -0.034 0.000 2.332 81 V HA -0.293 3.830 4.120 0.004 0.000 0.248 81 V C 2.448 178.557 176.094 0.026 0.000 1.055 81 V CA 2.250 64.647 62.300 0.162 0.000 1.038 81 V CB -0.662 31.234 31.823 0.121 0.000 0.651 81 V HN 0.629 nan 8.190 nan 0.000 0.450 82 E N -0.350 119.835 120.200 -0.024 0.000 2.150 82 E HA -0.215 4.138 4.350 0.004 0.000 0.193 82 E C 2.079 178.496 176.600 -0.306 0.000 0.985 82 E CA 1.147 57.539 56.400 -0.013 0.000 0.814 82 E CB -0.193 29.601 29.700 0.158 0.000 0.752 82 E HN 0.452 nan 8.360 nan 0.000 0.466 83 L N 1.148 121.999 121.223 -0.621 0.000 1.994 83 L HA -0.181 4.161 4.340 0.004 0.000 0.208 83 L C 1.983 178.476 176.870 -0.629 0.000 1.071 83 L CA 1.567 55.658 54.840 -1.247 0.000 0.745 83 L CB -0.381 41.166 42.059 -0.854 0.000 0.892 83 L HN 0.072 nan 8.230 nan 0.000 0.431 84 I N 0.411 120.733 120.570 -0.414 0.000 2.163 84 I HA -0.297 3.875 4.170 0.004 0.000 0.243 84 I C 2.295 178.226 176.117 -0.310 0.000 1.085 84 I CA 1.330 62.379 61.300 -0.419 0.000 1.347 84 I CB -1.799 35.781 38.000 -0.701 0.000 1.044 84 I HN 0.389 nan 8.210 nan 0.000 0.408 85 N N 0.164 118.753 118.700 -0.185 0.000 2.149 85 N HA -0.245 4.497 4.740 0.004 0.000 0.188 85 N C 1.914 177.333 175.510 -0.151 0.000 1.019 85 N CA 1.442 54.434 53.050 -0.097 0.000 0.857 85 N CB -0.675 37.810 38.487 -0.004 0.000 0.997 85 N HN 0.514 nan 8.380 nan 0.000 0.426 86 H N -0.801 118.083 119.070 -0.310 0.000 2.353 86 H HA -0.060 4.498 4.556 0.004 0.000 0.300 86 H C 1.114 176.156 175.328 -0.476 0.000 1.090 86 H CA 1.712 57.528 56.048 -0.387 0.000 1.327 86 H CB -0.270 29.180 29.762 -0.520 0.000 1.383 86 H HN 0.329 nan 8.280 nan 0.000 0.508 87 Y N -0.267 119.876 120.300 -0.263 0.000 2.490 87 Y HA 0.136 4.688 4.550 0.004 0.000 0.281 87 Y C 2.130 177.846 175.900 -0.307 0.000 1.174 87 Y CA -0.095 57.849 58.100 -0.261 0.000 1.295 87 Y CB 0.287 38.652 38.460 -0.157 0.000 1.062 87 Y HN 0.127 nan 8.280 nan 0.000 0.522 88 R N -0.191 120.177 120.500 -0.221 0.000 2.119 88 R HA -0.059 4.283 4.340 0.004 0.000 0.222 88 R C 1.350 177.558 176.300 -0.153 0.000 1.088 88 R CA 1.304 57.291 56.100 -0.187 0.000 0.984 88 R CB -0.173 30.050 30.300 -0.128 0.000 0.884 88 R HN 0.500 nan 8.270 nan 0.000 0.447 89 N N -0.170 118.408 118.700 -0.203 0.000 2.395 89 N HA -0.030 4.712 4.740 0.004 0.000 0.175 89 N C -0.261 175.127 175.510 -0.204 0.000 1.029 89 N CA 0.444 53.380 53.050 -0.189 0.000 0.897 89 N CB 0.449 38.814 38.487 -0.203 0.000 0.991 89 N HN 0.036 nan 8.380 nan 0.000 0.441 90 E N 0.500 120.532 120.200 -0.281 0.000 2.266 90 E HA 0.178 4.531 4.350 0.004 0.000 0.268 90 E C -1.020 175.589 176.600 0.016 0.000 0.879 90 E CA -0.415 55.867 56.400 -0.197 0.000 0.762 90 E CB 2.044 31.491 29.700 -0.423 0.000 1.199 90 E HN -0.133 nan 8.360 nan 0.000 0.422 91 S N 1.964 117.699 115.700 0.059 0.000 2.560 91 S HA 0.034 4.507 4.470 0.004 0.000 0.284 91 S C 1.357 176.090 174.600 0.221 0.000 1.327 91 S CA -0.507 57.753 58.200 0.101 0.000 1.055 91 S CB 0.222 63.459 63.200 0.063 0.000 0.868 91 S HN 0.438 nan 8.310 nan 0.000 0.506 92 L N 3.989 125.284 121.223 0.120 0.000 2.549 92 L HA -0.060 4.282 4.340 0.004 0.000 0.229 92 L C 2.521 179.454 176.870 0.106 0.000 1.158 92 L CA 1.326 56.178 54.840 0.020 0.000 0.842 92 L CB -2.000 39.992 42.059 -0.112 0.000 0.952 92 L HN 0.893 nan 8.230 nan 0.000 0.452 93 A N 0.586 123.468 122.820 0.104 0.000 2.024 93 A HA -0.240 4.083 4.320 0.004 0.000 0.220 93 A C 2.234 179.890 177.584 0.121 0.000 1.164 93 A CA 1.585 53.670 52.037 0.079 0.000 0.643 93 A CB -0.415 18.619 19.000 0.058 0.000 0.806 93 A HN 0.666 nan 8.150 nan 0.000 0.451 94 Q N -2.175 117.751 119.800 0.209 0.000 2.364 94 Q HA -0.194 4.149 4.340 0.004 0.000 0.207 94 Q C 1.736 177.913 176.000 0.294 0.000 0.970 94 Q CA 1.677 57.625 55.803 0.242 0.000 0.888 94 Q CB -0.391 28.532 28.738 0.308 0.000 0.951 94 Q HN 0.735 nan 8.270 nan 0.000 0.469 95 Y N 0.791 121.180 120.300 0.148 0.000 2.301 95 Y HA 0.264 4.816 4.550 0.003 0.000 0.295 95 Y C -0.026 175.905 175.900 0.053 0.000 1.126 95 Y CA 0.646 58.817 58.100 0.119 0.000 1.154 95 Y CB 0.610 39.117 38.460 0.079 0.000 1.075 95 Y HN 0.147 nan 8.280 nan 0.000 0.534 96 N N -0.262 118.350 118.700 -0.147 0.000 2.478 96 N HA 0.257 5.000 4.740 0.004 0.000 0.291 96 N C -2.713 172.736 175.510 -0.100 0.000 1.090 96 N CA -2.155 50.734 53.050 -0.269 0.000 0.911 96 N CB 2.104 40.323 38.487 -0.448 0.000 1.546 96 N HN -0.180 nan 8.380 nan 0.000 0.500 97 P HA -0.002 nan 4.420 nan 0.000 0.225 97 P C 0.377 177.653 177.300 -0.040 0.000 1.148 97 P CA 1.127 64.204 63.100 -0.037 0.000 0.779 97 P CB 0.347 32.029 31.700 -0.030 0.000 0.780 98 K N -0.911 119.452 120.400 -0.062 0.000 2.444 98 K HA 0.148 4.471 4.320 0.004 0.000 0.193 98 K C 0.553 177.124 176.600 -0.048 0.000 1.024 98 K CA 0.473 56.728 56.287 -0.052 0.000 1.077 98 K CB 0.145 32.608 32.500 -0.061 0.000 0.833 98 K HN 0.260 nan 8.250 nan 0.000 0.517 99 L N 1.370 122.563 121.223 -0.050 0.000 2.999 99 L HA 0.175 4.517 4.340 0.004 0.000 0.263 99 L C -0.272 176.585 176.870 -0.022 0.000 1.320 99 L CA -0.457 54.357 54.840 -0.042 0.000 0.913 99 L CB 0.430 42.455 42.059 -0.057 0.000 1.296 99 L HN -0.106 nan 8.230 nan 0.000 0.546 100 D N 2.051 122.444 120.400 -0.011 0.000 2.545 100 D HA 0.254 4.896 4.640 0.004 0.000 0.227 100 D C -0.676 175.623 176.300 -0.001 0.000 1.150 100 D CA 0.466 54.468 54.000 0.003 0.000 1.046 100 D CB 0.453 41.256 40.800 0.006 0.000 1.098 100 D HN 0.036 nan 8.370 nan 0.000 0.502 101 V N 2.223 122.132 119.914 -0.008 0.000 3.147 101 V HA 0.376 4.498 4.120 0.004 0.000 0.299 101 V C -1.056 175.017 176.094 -0.034 0.000 1.302 101 V CA -0.934 61.355 62.300 -0.018 0.000 1.015 101 V CB 2.014 33.827 31.823 -0.018 0.000 1.086 101 V HN 0.232 nan 8.190 nan 0.000 0.437 102 K N 4.091 124.459 120.400 -0.054 0.000 2.179 102 K HA 0.602 4.924 4.320 0.004 0.000 0.238 102 K C -0.750 175.754 176.600 -0.161 0.000 1.033 102 K CA -0.719 55.516 56.287 -0.086 0.000 0.926 102 K CB 0.920 33.365 32.500 -0.092 0.000 1.151 102 K HN 0.585 nan 8.250 nan 0.000 0.492 103 L N 3.057 124.122 121.223 -0.263 0.000 2.356 103 L HA 0.113 4.455 4.340 0.004 0.000 0.282 103 L C 0.900 177.647 176.870 -0.204 0.000 1.132 103 L CA -0.062 54.482 54.840 -0.493 0.000 0.923 103 L CB -0.172 41.216 42.059 -1.118 0.000 1.278 103 L HN 0.521 nan 8.230 nan 0.000 0.436 104 L N 2.812 123.960 121.223 -0.125 0.000 2.286 104 L HA 0.064 4.406 4.340 0.004 0.000 0.203 104 L C -0.231 176.358 176.870 -0.467 0.000 1.068 104 L CA 0.613 55.178 54.840 -0.459 0.000 0.811 104 L CB 0.271 41.773 42.059 -0.929 0.000 0.989 104 L HN 0.445 nan 8.230 nan 0.000 0.467 105 Y N 0.489 120.980 120.300 0.318 0.000 2.526 105 Y HA 0.337 4.889 4.550 0.004 0.000 0.328 105 Y C -2.323 173.490 175.900 -0.146 0.000 0.995 105 Y CA -4.008 54.166 58.100 0.124 0.000 1.304 105 Y CB 0.115 38.618 38.460 0.072 0.000 1.096 105 Y HN -0.100 nan 8.280 nan 0.000 0.499 106 P HA 0.007 nan 4.420 nan 0.000 0.267 106 P C -0.106 177.100 177.300 -0.158 0.000 1.209 106 P CA 0.183 62.936 63.100 -0.578 0.000 0.763 106 P CB 1.367 33.039 31.700 -0.046 0.000 0.816 107 V N 3.792 123.622 119.914 -0.140 0.000 2.387 107 V HA 0.069 4.191 4.120 0.004 0.000 0.260 107 V C 1.199 177.488 176.094 0.326 0.000 1.054 107 V CA 0.263 62.618 62.300 0.092 0.000 0.967 107 V CB 0.216 32.057 31.823 0.029 0.000 1.036 107 V HN 0.608 nan 8.190 nan 0.000 0.481 108 S N 4.298 120.135 115.700 0.227 0.000 2.562 108 S HA 0.296 4.768 4.470 0.004 0.000 0.275 108 S C 1.099 175.700 174.600 0.003 0.000 1.281 108 S CA -0.681 57.576 58.200 0.096 0.000 1.045 108 S CB 0.822 64.067 63.200 0.075 0.000 0.962 108 S HN 0.884 nan 8.310 nan 0.000 0.503 109 K N 3.104 123.142 120.400 -0.603 0.000 2.426 109 K HA 0.073 4.395 4.320 0.004 0.000 0.193 109 K C -0.121 176.079 176.600 -0.668 0.000 1.028 109 K CA 0.532 56.153 56.287 -1.110 0.000 1.047 109 K CB -0.155 31.244 32.500 -1.836 0.000 0.821 109 K HN 0.706 nan 8.250 nan 0.000 0.513 110 Y N 2.582 122.748 120.300 -0.223 0.000 2.882 110 Y HA 0.170 4.723 4.550 0.004 0.000 0.361 110 Y C -0.710 175.151 175.900 -0.065 0.000 1.058 110 Y CA -0.945 57.072 58.100 -0.139 0.000 1.575 110 Y CB -0.100 38.284 38.460 -0.127 0.000 1.383 110 Y HN 0.077 nan 8.280 nan 0.000 0.515 111 Q N 0.961 120.797 119.800 0.060 0.000 2.406 111 Q HA -0.232 4.110 4.340 0.004 0.000 0.320 111 Q C -0.845 175.201 176.000 0.076 0.000 1.288 111 Q CA 0.986 56.832 55.803 0.071 0.000 0.925 111 Q CB -0.880 27.892 28.738 0.057 0.000 1.019 111 Q HN 0.682 nan 8.270 nan 0.000 0.300 112 Q N 0.000 119.850 119.800 0.083 0.000 2.315 112 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 112 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 112 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481