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 1ltg_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 P HA 0.480 nan 4.420 nan 0.000 0.276 2 P C -0.728 176.577 177.300 0.009 0.000 1.261 2 P CA -0.052 63.054 63.100 0.010 0.000 0.800 2 P CB 0.795 32.505 31.700 0.018 0.000 1.066 3 Q N -0.936 118.867 119.800 0.005 0.000 2.140 3 Q HA 0.168 4.509 4.340 0.003 0.000 0.227 3 Q C 0.172 176.172 176.000 -0.000 0.000 0.798 3 Q CA 0.077 55.881 55.803 0.002 0.000 0.987 3 Q CB 1.016 29.754 28.738 0.000 0.000 1.161 3 Q HN 0.735 nan 8.270 nan 0.000 0.480 4 T N -3.619 110.934 114.554 -0.001 0.000 2.787 4 T HA 0.400 4.751 4.350 0.003 0.000 0.297 4 T C 0.547 175.242 174.700 -0.009 0.000 1.221 4 T CA -0.788 61.308 62.100 -0.007 0.000 1.006 4 T CB 0.900 69.762 68.868 -0.010 0.000 1.328 4 T HN 0.051 nan 8.240 nan 0.000 0.509 5 I N 0.930 121.488 120.570 -0.020 0.000 2.439 5 I HA -0.105 4.067 4.170 0.003 0.000 0.251 5 I C 2.395 178.495 176.117 -0.029 0.000 1.139 5 I CA 1.947 63.228 61.300 -0.031 0.000 1.438 5 I CB -0.205 37.767 38.000 -0.048 0.000 1.085 5 I HN 0.965 nan 8.210 nan 0.000 0.427 6 T N -1.818 112.721 114.554 -0.025 0.000 2.737 6 T HA -0.156 4.196 4.350 0.003 0.000 0.265 6 T C 1.652 176.348 174.700 -0.007 0.000 1.038 6 T CA 1.349 63.435 62.100 -0.023 0.000 1.144 6 T CB -0.594 68.260 68.868 -0.024 0.000 0.866 6 T HN 0.416 nan 8.240 nan 0.000 0.434 7 E N 0.975 121.174 120.200 -0.002 0.000 2.110 7 E HA -0.023 4.328 4.350 0.003 0.000 0.193 7 E C 2.080 178.696 176.600 0.026 0.000 0.988 7 E CA 0.872 57.276 56.400 0.007 0.000 0.804 7 E CB -0.313 29.389 29.700 0.003 0.000 0.745 7 E HN 0.360 nan 8.360 nan 0.000 0.458 8 L N 0.184 121.428 121.223 0.036 0.000 2.056 8 L HA -0.139 4.202 4.340 0.003 0.000 0.207 8 L C 2.369 179.329 176.870 0.149 0.000 1.078 8 L CA 1.288 56.180 54.840 0.086 0.000 0.749 8 L CB -0.260 41.832 42.059 0.054 0.000 0.901 8 L HN 0.238 nan 8.230 nan 0.000 0.433 9 c N -1.151 117.484 118.600 0.058 0.000 2.446 9 c HA -0.097 4.474 4.570 0.003 0.000 0.277 9 c C 3.021 177.171 174.090 0.101 0.000 1.275 9 c CA 1.192 57.540 56.329 0.033 0.000 1.727 9 c CB -0.850 41.628 42.510 -0.053 0.000 2.010 9 c HN 0.682 nan 8.230 nan 0.000 0.486 10 S N 1.010 116.746 115.700 0.059 0.000 2.370 10 S HA -0.215 4.256 4.470 0.003 0.000 0.226 10 S C 1.339 175.973 174.600 0.057 0.000 1.033 10 S CA 1.743 59.971 58.200 0.046 0.000 1.011 10 S CB -0.648 62.562 63.200 0.016 0.000 0.852 10 S HN 0.926 nan 8.310 nan 0.000 0.457 11 E N -0.105 120.116 120.200 0.035 0.000 2.357 11 E HA 0.026 4.377 4.350 0.003 0.000 0.194 11 E C -0.501 175.941 176.600 -0.263 0.000 1.177 11 E CA 0.231 56.566 56.400 -0.107 0.000 0.998 11 E CB -0.289 29.303 29.700 -0.180 0.000 1.106 11 E HN 0.507 nan 8.360 nan 0.000 0.470 12 Y N 0.110 120.439 120.300 0.048 0.000 2.634 12 Y HA 0.419 4.970 4.550 0.002 0.000 0.340 12 Y C 0.067 176.035 175.900 0.113 0.000 1.058 12 Y CA -1.396 56.768 58.100 0.106 0.000 1.081 12 Y CB 1.508 40.042 38.460 0.124 0.000 1.295 12 Y HN -0.158 nan 8.280 nan 0.000 0.487 13 R N 1.792 122.542 120.500 0.417 0.000 2.254 13 R HA 0.284 4.626 4.340 0.003 0.000 0.318 13 R C -0.576 175.938 176.300 0.357 0.000 1.031 13 R CA -0.402 55.874 56.100 0.292 0.000 0.905 13 R CB 0.245 30.690 30.300 0.242 0.000 1.050 13 R HN 0.762 nan 8.270 nan 0.000 0.456 14 N N 0.278 119.128 118.700 0.249 0.000 2.780 14 N HA -0.145 4.597 4.740 0.003 0.000 0.248 14 N C -0.743 174.936 175.510 0.282 0.000 1.102 14 N CA 1.585 54.789 53.050 0.257 0.000 0.697 14 N CB -1.218 37.437 38.487 0.280 0.000 1.028 14 N HN 0.810 nan 8.380 nan 0.000 0.554 15 T N -1.591 113.062 114.554 0.164 0.000 2.932 15 T HA 0.721 5.072 4.350 0.003 0.000 0.289 15 T C -0.053 174.650 174.700 0.004 0.000 1.039 15 T CA -0.819 61.298 62.100 0.029 0.000 1.024 15 T CB 2.930 71.754 68.868 -0.074 0.000 1.090 15 T HN 0.318 nan 8.240 nan 0.000 0.496 16 Q N 0.346 120.121 119.800 -0.041 0.000 2.426 16 Q HA 0.635 4.977 4.340 0.003 0.000 0.278 16 Q C -1.811 174.106 176.000 -0.139 0.000 1.007 16 Q CA -1.015 54.729 55.803 -0.098 0.000 0.850 16 Q CB 1.270 29.921 28.738 -0.145 0.000 1.427 16 Q HN 0.628 nan 8.270 nan 0.000 0.391 17 I N 1.710 122.174 120.570 -0.177 0.000 2.440 17 I HA 0.301 4.473 4.170 0.003 0.000 0.294 17 I C -1.118 174.825 176.117 -0.291 0.000 0.995 17 I CA -0.566 60.644 61.300 -0.150 0.000 1.306 17 I CB 0.773 38.711 38.000 -0.104 0.000 1.407 17 I HN 0.543 nan 8.210 nan 0.000 0.501 18 Y N 3.588 123.847 120.300 -0.067 0.000 2.388 18 Y HA 0.279 4.831 4.550 0.003 0.000 0.328 18 Y C 0.251 176.089 175.900 -0.102 0.000 0.963 18 Y CA -0.739 57.330 58.100 -0.050 0.000 1.240 18 Y CB 1.537 39.990 38.460 -0.012 0.000 1.118 18 Y HN 0.413 nan 8.280 nan 0.000 0.484 19 T N 5.501 120.074 114.554 0.032 0.000 2.751 19 T HA 0.105 4.457 4.350 0.003 0.000 0.290 19 T C 1.207 175.879 174.700 -0.047 0.000 0.919 19 T CA 0.211 62.300 62.100 -0.018 0.000 1.136 19 T CB 0.284 69.139 68.868 -0.022 0.000 0.875 19 T HN 0.472 nan 8.240 nan 0.000 0.532 20 I N 2.921 123.417 120.570 -0.123 0.000 2.681 20 I HA 0.110 4.282 4.170 0.003 0.000 0.247 20 I C 1.546 177.562 176.117 -0.167 0.000 1.091 20 I CA 0.394 61.534 61.300 -0.266 0.000 1.442 20 I CB -1.396 36.311 38.000 -0.489 0.000 1.219 20 I HN 0.701 nan 8.210 nan 0.000 0.451 21 N N 1.773 120.414 118.700 -0.099 0.000 2.708 21 N HA -0.245 4.496 4.740 0.003 0.000 0.251 21 N C -0.591 174.911 175.510 -0.014 0.000 1.017 21 N CA 0.805 53.831 53.050 -0.041 0.000 0.742 21 N CB -0.391 38.078 38.487 -0.029 0.000 0.943 21 N HN 0.549 nan 8.380 nan 0.000 0.539 22 D N -1.596 118.809 120.400 0.008 0.000 2.665 22 D HA 0.430 5.072 4.640 0.003 0.000 0.287 22 D C -1.017 175.422 176.300 0.232 0.000 1.266 22 D CA -0.710 53.348 54.000 0.097 0.000 0.830 22 D CB 0.912 41.778 40.800 0.109 0.000 1.356 22 D HN 0.258 nan 8.370 nan 0.000 0.437 23 K N 0.076 120.629 120.400 0.256 0.000 2.210 23 K HA 0.661 4.983 4.320 0.003 0.000 0.236 23 K C -0.384 176.399 176.600 0.305 0.000 1.016 23 K CA -0.656 55.784 56.287 0.256 0.000 0.913 23 K CB 0.781 33.346 32.500 0.107 0.000 1.141 23 K HN 0.355 nan 8.250 nan 0.000 0.462 24 I N 2.307 122.954 120.570 0.127 0.000 2.416 24 I HA 0.032 4.203 4.170 0.003 0.000 0.288 24 I C 0.727 176.899 176.117 0.091 0.000 1.051 24 I CA -0.469 60.765 61.300 -0.110 0.000 1.375 24 I CB 1.085 39.087 38.000 0.003 0.000 1.407 24 I HN 0.627 nan 8.210 nan 0.000 0.516 25 L N 6.137 127.350 121.223 -0.016 0.000 2.095 25 L HA 0.032 4.373 4.340 0.003 0.000 0.204 25 L C 0.871 177.815 176.870 0.124 0.000 1.080 25 L CA 1.320 56.212 54.840 0.087 0.000 0.759 25 L CB 0.036 42.122 42.059 0.045 0.000 0.914 25 L HN 0.790 nan 8.230 nan 0.000 0.439 26 S N -2.685 112.989 115.700 -0.043 0.000 2.607 26 S HA 0.470 4.941 4.470 0.003 0.000 0.273 26 S C -1.368 173.021 174.600 -0.352 0.000 1.148 26 S CA -0.651 57.444 58.200 -0.175 0.000 0.833 26 S CB 1.425 64.563 63.200 -0.104 0.000 1.130 26 S HN 0.114 nan 8.310 nan 0.000 0.470 27 Y N 0.598 120.513 120.300 -0.643 0.000 2.354 27 Y HA 0.637 5.189 4.550 0.003 0.000 0.330 27 Y C -1.223 174.476 175.900 -0.335 0.000 1.011 27 Y CA -0.131 57.624 58.100 -0.576 0.000 1.099 27 Y CB 2.045 39.950 38.460 -0.926 0.000 1.179 27 Y HN 0.901 nan 8.280 nan 0.000 0.442 28 T N 6.092 120.231 114.554 -0.691 0.000 2.861 28 T HA 0.356 4.707 4.350 0.003 0.000 0.287 28 T C -1.396 172.906 174.700 -0.664 0.000 1.003 28 T CA -0.817 60.981 62.100 -0.503 0.000 0.977 28 T CB 1.727 70.424 68.868 -0.284 0.000 0.996 28 T HN 0.678 nan 8.240 nan 0.000 0.448 29 E N 1.337 121.261 120.200 -0.460 0.000 2.266 29 E HA 0.600 4.952 4.350 0.003 0.000 0.268 29 E C -1.338 175.169 176.600 -0.155 0.000 0.879 29 E CA -0.622 55.576 56.400 -0.336 0.000 0.762 29 E CB 1.603 31.195 29.700 -0.179 0.000 1.199 29 E HN 0.544 nan 8.360 nan 0.000 0.422 30 S N 3.851 119.486 115.700 -0.109 0.000 2.571 30 S HA 0.303 4.775 4.470 0.003 0.000 0.284 30 S C 0.148 174.725 174.600 -0.039 0.000 1.128 30 S CA -0.667 57.493 58.200 -0.067 0.000 0.970 30 S CB 0.873 64.031 63.200 -0.071 0.000 1.039 30 S HN 0.654 nan 8.310 nan 0.000 0.485 31 M N 3.616 123.202 119.600 -0.023 0.000 2.419 31 M HA 0.552 5.033 4.480 0.003 0.000 0.252 31 M C 0.508 176.800 176.300 -0.013 0.000 1.143 31 M CA -0.477 54.815 55.300 -0.013 0.000 0.985 31 M CB 0.050 32.647 32.600 -0.005 0.000 1.489 31 M HN 0.499 nan 8.290 nan 0.000 0.484 32 A N 1.993 124.802 122.820 -0.018 0.000 2.492 32 A HA 0.550 4.871 4.320 0.003 0.000 0.254 32 A C 0.931 178.507 177.584 -0.013 0.000 1.091 32 A CA 0.009 52.036 52.037 -0.016 0.000 0.768 32 A CB -0.431 18.557 19.000 -0.020 0.000 1.028 32 A HN 0.633 nan 8.150 nan 0.000 0.498 33 G N 1.354 110.148 108.800 -0.009 0.000 2.138 33 G HA2 0.263 4.225 3.960 0.003 0.000 0.244 33 G HA3 0.263 4.225 3.960 0.003 0.000 0.244 33 G C 0.676 175.572 174.900 -0.007 0.000 1.166 33 G CA 0.627 45.723 45.100 -0.006 0.000 0.902 33 G HN 1.089 nan 8.290 nan 0.000 0.460 34 K N -0.328 120.070 120.400 -0.004 0.000 3.572 34 K HA -0.210 4.112 4.320 0.003 0.000 0.306 34 K C 1.140 177.737 176.600 -0.004 0.000 1.286 34 K CA 2.015 58.301 56.287 -0.003 0.000 1.010 34 K CB -0.863 31.635 32.500 -0.003 0.000 1.268 34 K HN 0.668 nan 8.250 nan 0.000 0.438 35 R N 0.642 121.136 120.500 -0.010 0.000 2.795 35 R HA 0.149 4.491 4.340 0.003 0.000 0.320 35 R C -1.136 175.151 176.300 -0.020 0.000 1.223 35 R CA -0.366 55.726 56.100 -0.014 0.000 1.305 35 R CB 0.774 31.062 30.300 -0.020 0.000 1.318 35 R HN 0.096 nan 8.270 nan 0.000 0.636 36 E N 2.850 123.041 120.200 -0.015 0.000 1.932 36 E HA 0.140 4.491 4.350 0.003 0.000 0.275 36 E C 0.189 176.774 176.600 -0.025 0.000 1.159 36 E CA 0.192 56.581 56.400 -0.019 0.000 0.905 36 E CB 0.459 30.152 29.700 -0.011 0.000 1.059 36 E HN 0.323 nan 8.360 nan 0.000 0.400 37 M N -0.883 118.691 119.600 -0.043 0.000 2.813 37 M HA 0.686 5.167 4.480 0.003 0.000 0.270 37 M C -1.383 174.858 176.300 -0.099 0.000 1.267 37 M CA -1.227 54.042 55.300 -0.052 0.000 0.822 37 M CB 1.603 34.179 32.600 -0.040 0.000 1.671 37 M HN 0.009 nan 8.290 nan 0.000 0.468 38 V N 1.622 121.468 119.914 -0.112 0.000 2.735 38 V HA 0.670 4.791 4.120 0.003 0.000 0.310 38 V C -0.932 175.055 176.094 -0.178 0.000 1.061 38 V CA -0.536 61.634 62.300 -0.217 0.000 0.913 38 V CB 2.333 34.048 31.823 -0.179 0.000 1.005 38 V HN 0.742 nan 8.190 nan 0.000 0.428 39 I N 5.522 125.941 120.570 -0.252 0.000 2.545 39 I HA 0.631 4.803 4.170 0.003 0.000 0.292 39 I C -0.724 175.273 176.117 -0.199 0.000 1.040 39 I CA -0.663 60.539 61.300 -0.163 0.000 1.068 39 I CB 1.993 39.901 38.000 -0.152 0.000 1.251 39 I HN 0.577 nan 8.210 nan 0.000 0.424 40 I N 1.386 121.894 120.570 -0.103 0.000 2.785 40 I HA 0.776 4.948 4.170 0.003 0.000 0.302 40 I C -0.596 175.430 176.117 -0.152 0.000 1.069 40 I CA -0.315 60.899 61.300 -0.143 0.000 1.045 40 I CB 2.349 40.283 38.000 -0.110 0.000 1.236 40 I HN 0.334 nan 8.210 nan 0.000 0.429 41 T N 3.335 117.737 114.554 -0.253 0.000 2.907 41 T HA 0.683 5.035 4.350 0.003 0.000 0.292 41 T C -0.933 173.565 174.700 -0.337 0.000 1.043 41 T CA -0.284 61.694 62.100 -0.202 0.000 1.003 41 T CB 1.331 70.129 68.868 -0.116 0.000 1.084 41 T HN 0.367 nan 8.240 nan 0.000 0.483 42 F N 0.609 120.587 119.950 0.046 0.000 2.575 42 F HA 0.548 5.077 4.527 0.003 0.000 0.330 42 F C 1.431 177.251 175.800 0.033 0.000 1.056 42 F CA -1.193 56.845 58.000 0.063 0.000 0.964 42 F CB 1.488 40.542 39.000 0.090 0.000 1.258 42 F HN 0.408 nan 8.300 nan 0.000 0.484 43 K N 0.403 120.964 120.400 0.269 0.000 2.147 43 K HA -0.115 4.207 4.320 0.003 0.000 0.205 43 K C 1.909 178.579 176.600 0.118 0.000 1.049 43 K CA 1.613 57.990 56.287 0.149 0.000 0.936 43 K CB -0.200 32.378 32.500 0.130 0.000 0.722 43 K HN 0.625 nan 8.250 nan 0.000 0.446 44 S N -0.974 114.808 115.700 0.137 0.000 2.469 44 S HA -0.010 4.462 4.470 0.003 0.000 0.238 44 S C 1.197 175.836 174.600 0.065 0.000 0.998 44 S CA 0.645 58.895 58.200 0.083 0.000 0.957 44 S CB -0.508 62.728 63.200 0.061 0.000 0.764 44 S HN 0.445 nan 8.310 nan 0.000 0.514 45 G N 0.940 109.786 108.800 0.076 0.000 2.325 45 G HA2 -0.106 3.856 3.960 0.003 0.000 0.248 45 G HA3 -0.106 3.856 3.960 0.003 0.000 0.248 45 G C -0.598 174.281 174.900 -0.035 0.000 1.108 45 G CA -0.245 44.869 45.100 0.023 0.000 0.881 45 G HN 0.480 nan 8.290 nan 0.000 0.494 46 E N 0.304 120.473 120.200 -0.052 0.000 2.222 46 E HA 0.588 4.940 4.350 0.003 0.000 0.267 46 E C -0.322 176.038 176.600 -0.400 0.000 0.884 46 E CA -0.497 55.715 56.400 -0.313 0.000 0.764 46 E CB 1.906 31.341 29.700 -0.441 0.000 1.169 46 E HN 0.140 nan 8.360 nan 0.000 0.413 47 T N 2.710 116.937 114.554 -0.544 0.000 2.824 47 T HA 0.630 4.982 4.350 0.003 0.000 0.280 47 T C -0.578 173.734 174.700 -0.647 0.000 0.995 47 T CA -0.318 61.543 62.100 -0.399 0.000 1.009 47 T CB 0.248 68.978 68.868 -0.230 0.000 0.955 47 T HN 0.191 nan 8.240 nan 0.000 0.452 48 F N 1.251 121.180 119.950 -0.034 0.000 2.620 48 F HA 0.606 5.134 4.527 0.002 0.000 0.320 48 F C 0.120 175.903 175.800 -0.028 0.000 1.069 48 F CA -1.025 56.965 58.000 -0.018 0.000 0.953 48 F CB 2.065 41.072 39.000 0.012 0.000 1.322 48 F HN 0.521 nan 8.300 nan 0.000 0.479 49 Q N -0.342 119.593 119.800 0.225 0.000 2.553 49 Q HA 0.835 5.177 4.340 0.003 0.000 0.293 49 Q C -2.275 173.791 176.000 0.111 0.000 1.038 49 Q CA -1.099 54.766 55.803 0.104 0.000 0.777 49 Q CB 2.534 31.306 28.738 0.057 0.000 1.487 49 Q HN 0.398 nan 8.270 nan 0.000 0.426 50 V N 1.826 121.773 119.914 0.055 0.000 2.350 50 V HA 0.233 4.355 4.120 0.003 0.000 0.285 50 V C -0.265 175.850 176.094 0.035 0.000 1.014 50 V CA -0.638 61.694 62.300 0.053 0.000 0.831 50 V CB 0.947 32.784 31.823 0.024 0.000 1.000 50 V HN 0.807 nan 8.190 nan 0.000 0.433 51 E N 2.247 122.484 120.200 0.063 0.000 2.570 51 E HA -0.009 4.343 4.350 0.003 0.000 0.274 51 E C -0.275 176.334 176.600 0.015 0.000 1.073 51 E CA 0.130 56.565 56.400 0.057 0.000 1.005 51 E CB 0.518 30.285 29.700 0.111 0.000 1.008 51 E HN 0.491 nan 8.360 nan 0.000 0.460 52 V N 3.689 123.628 119.914 0.041 0.000 2.583 52 V HA 0.161 4.282 4.120 0.003 0.000 0.287 52 V C -1.941 174.201 176.094 0.080 0.000 1.051 52 V CA -1.501 60.818 62.300 0.032 0.000 1.010 52 V CB 0.831 32.674 31.823 0.033 0.000 0.988 52 V HN 0.617 nan 8.190 nan 0.000 0.478 53 P HA 0.574 nan 4.420 nan 0.000 0.272 53 P C 0.308 177.740 177.300 0.219 0.000 1.240 53 P CA 0.326 63.490 63.100 0.107 0.000 0.791 53 P CB 0.893 32.590 31.700 -0.005 0.000 0.978 54 G N -0.788 108.230 108.800 0.364 0.000 2.404 54 G HA2 0.118 4.079 3.960 0.003 0.000 0.253 54 G HA3 0.118 4.079 3.960 0.003 0.000 0.253 54 G C -0.989 173.923 174.900 0.020 0.000 1.253 54 G CA -0.506 44.667 45.100 0.121 0.000 0.917 54 G HN 0.259 nan 8.290 nan 0.000 0.480 55 S N 0.866 116.514 115.700 -0.086 0.000 3.697 55 S HA 0.378 4.850 4.470 0.003 0.000 0.207 55 S C 0.145 174.609 174.600 -0.228 0.000 1.459 55 S CA 0.167 58.293 58.200 -0.123 0.000 1.122 55 S CB 0.296 63.454 63.200 -0.069 0.000 1.311 55 S HN 0.478 nan 8.310 nan 0.000 0.487 56 Q N -0.246 119.290 119.800 -0.440 0.000 1.985 56 Q HA 0.215 4.556 4.340 0.003 0.000 0.199 56 Q C -0.851 174.859 176.000 -0.483 0.000 0.776 56 Q CA -0.159 55.360 55.803 -0.474 0.000 0.988 56 Q CB 0.321 28.709 28.738 -0.584 0.000 1.224 56 Q HN 0.624 nan 8.270 nan 0.000 0.432 57 H N 0.690 119.739 119.070 -0.035 0.000 2.823 57 H HA 0.472 5.030 4.556 0.002 0.000 0.332 57 H C -0.221 175.108 175.328 0.002 0.000 0.980 57 H CA -1.159 54.881 56.048 -0.013 0.000 1.286 57 H CB 1.582 31.340 29.762 -0.007 0.000 1.541 57 H HN 0.180 nan 8.280 nan 0.000 0.521 58 I N -0.600 120.038 120.570 0.112 0.000 2.696 58 I HA 0.071 4.242 4.170 0.003 0.000 0.284 58 I C 0.487 176.652 176.117 0.080 0.000 1.129 58 I CA -0.332 61.014 61.300 0.075 0.000 1.410 58 I CB 0.923 38.964 38.000 0.069 0.000 1.399 58 I HN 0.551 nan 8.210 nan 0.000 0.579 59 D N 3.083 123.518 120.400 0.058 0.000 2.322 59 D HA -0.170 4.471 4.640 0.003 0.000 0.210 59 D C 2.137 178.464 176.300 0.045 0.000 0.983 59 D CA 1.802 55.831 54.000 0.049 0.000 0.902 59 D CB 0.000 40.821 40.800 0.035 0.000 0.905 59 D HN 0.824 nan 8.370 nan 0.000 0.483 60 S N 0.115 115.845 115.700 0.051 0.000 2.395 60 S HA -0.113 4.358 4.470 0.003 0.000 0.225 60 S C 1.904 176.534 174.600 0.050 0.000 1.027 60 S CA 0.328 58.556 58.200 0.047 0.000 0.965 60 S CB -0.274 62.958 63.200 0.052 0.000 0.812 60 S HN 0.235 nan 8.310 nan 0.000 0.482 61 Q N 1.320 121.161 119.800 0.068 0.000 2.181 61 Q HA -0.063 4.279 4.340 0.003 0.000 0.205 61 Q C 2.024 178.026 176.000 0.004 0.000 0.980 61 Q CA 1.193 57.032 55.803 0.060 0.000 0.862 61 Q CB -0.182 28.624 28.738 0.114 0.000 0.905 61 Q HN 0.602 nan 8.270 nan 0.000 0.429 62 K N 0.158 120.562 120.400 0.007 0.000 2.097 62 K HA -0.111 4.211 4.320 0.003 0.000 0.205 62 K C 1.972 178.565 176.600 -0.012 0.000 1.050 62 K CA 0.707 56.981 56.287 -0.021 0.000 0.938 62 K CB 0.052 32.556 32.500 0.006 0.000 0.718 62 K HN -0.014 nan 8.250 nan 0.000 0.442 63 K N 0.876 121.279 120.400 0.005 0.000 2.025 63 K HA -0.056 4.266 4.320 0.003 0.000 0.207 63 K C 2.157 178.761 176.600 0.005 0.000 1.049 63 K CA 1.391 57.683 56.287 0.008 0.000 0.933 63 K CB -0.377 32.132 32.500 0.015 0.000 0.714 63 K HN 0.136 nan 8.250 nan 0.000 0.438 64 A N 1.009 123.835 122.820 0.009 0.000 2.015 64 A HA -0.057 4.265 4.320 0.003 0.000 0.219 64 A C 2.239 179.822 177.584 -0.002 0.000 1.163 64 A CA 0.836 52.879 52.037 0.010 0.000 0.646 64 A CB -0.461 18.553 19.000 0.023 0.000 0.806 64 A HN 0.184 nan 8.150 nan 0.000 0.448 65 I N -0.274 120.281 120.570 -0.024 0.000 2.179 65 I HA -0.208 3.964 4.170 0.003 0.000 0.242 65 I C 2.379 178.485 176.117 -0.019 0.000 1.088 65 I CA 1.216 62.490 61.300 -0.044 0.000 1.357 65 I CB -0.255 37.676 38.000 -0.115 0.000 1.051 65 I HN 0.286 nan 8.210 nan 0.000 0.409 66 E N 0.478 120.670 120.200 -0.014 0.000 2.077 66 E HA -0.259 4.093 4.350 0.003 0.000 0.193 66 E C 2.104 178.711 176.600 0.012 0.000 0.989 66 E CA 1.050 57.450 56.400 0.001 0.000 0.800 66 E CB -0.463 29.238 29.700 0.002 0.000 0.746 66 E HN 0.441 nan 8.360 nan 0.000 0.452 67 R N 0.225 120.731 120.500 0.010 0.000 2.073 67 R HA -0.142 4.200 4.340 0.003 0.000 0.234 67 R C 2.351 178.662 176.300 0.018 0.000 1.134 67 R CA 1.750 57.857 56.100 0.013 0.000 0.952 67 R CB -0.246 30.060 30.300 0.010 0.000 0.850 67 R HN 0.062 nan 8.270 nan 0.000 0.433 68 M N 1.364 120.973 119.600 0.015 0.000 2.144 68 M HA -0.177 4.305 4.480 0.003 0.000 0.260 68 M C 1.638 177.962 176.300 0.041 0.000 1.067 68 M CA 1.818 57.130 55.300 0.021 0.000 1.095 68 M CB -0.021 32.587 32.600 0.014 0.000 1.365 68 M HN 0.072 nan 8.290 nan 0.000 0.406 69 K N -0.335 120.092 120.400 0.044 0.000 2.026 69 K HA -0.153 4.169 4.320 0.003 0.000 0.208 69 K C 1.659 178.315 176.600 0.095 0.000 1.048 69 K CA 1.566 57.899 56.287 0.078 0.000 0.929 69 K CB -0.535 32.001 32.500 0.059 0.000 0.713 69 K HN 0.381 nan 8.250 nan 0.000 0.439 70 D N 0.631 121.064 120.400 0.056 0.000 2.106 70 D HA -0.140 4.501 4.640 0.003 0.000 0.191 70 D C 1.952 178.270 176.300 0.031 0.000 0.997 70 D CA 1.577 55.600 54.000 0.038 0.000 0.834 70 D CB -0.690 40.123 40.800 0.022 0.000 0.956 70 D HN 0.149 nan 8.370 nan 0.000 0.448 71 T N 1.210 115.783 114.554 0.032 0.000 2.759 71 T HA -0.088 4.263 4.350 0.003 0.000 0.269 71 T C 2.165 176.891 174.700 0.043 0.000 1.042 71 T CA 0.658 62.775 62.100 0.028 0.000 1.140 71 T CB -0.233 68.650 68.868 0.024 0.000 0.864 71 T HN 0.143 nan 8.240 nan 0.000 0.455 72 L N 0.154 121.422 121.223 0.075 0.000 2.240 72 L HA 0.106 4.447 4.340 0.003 0.000 0.211 72 L C 2.793 179.716 176.870 0.089 0.000 1.106 72 L CA 0.786 55.694 54.840 0.114 0.000 0.793 72 L CB -0.423 41.735 42.059 0.165 0.000 0.927 72 L HN 0.134 nan 8.230 nan 0.000 0.446 73 R N 1.072 121.582 120.500 0.017 0.000 2.073 73 R HA -0.106 4.236 4.340 0.003 0.000 0.229 73 R C 2.281 178.501 176.300 -0.133 0.000 1.120 73 R CA 1.338 57.300 56.100 -0.229 0.000 0.967 73 R CB -0.143 30.044 30.300 -0.188 0.000 0.862 73 R HN 0.254 nan 8.270 nan 0.000 0.436 74 I N 0.766 121.302 120.570 -0.057 0.000 2.315 74 I HA -0.231 3.940 4.170 0.003 0.000 0.248 74 I C 2.366 178.461 176.117 -0.036 0.000 1.117 74 I CA 1.684 62.956 61.300 -0.047 0.000 1.404 74 I CB -0.485 37.498 38.000 -0.027 0.000 1.071 74 I HN 0.349 nan 8.210 nan 0.000 0.419 75 T N -1.171 113.383 114.554 0.001 0.000 2.777 75 T HA -0.258 4.093 4.350 0.003 0.000 0.266 75 T C 1.893 176.590 174.700 -0.005 0.000 1.040 75 T CA 1.198 63.304 62.100 0.010 0.000 1.141 75 T CB -0.848 68.050 68.868 0.050 0.000 0.868 75 T HN 0.384 nan 8.240 nan 0.000 0.444 76 Y N 2.342 122.599 120.300 -0.072 0.000 2.070 76 Y HA 0.009 4.560 4.550 0.002 0.000 0.280 76 Y C 2.144 177.987 175.900 -0.095 0.000 1.148 76 Y CA 1.057 59.106 58.100 -0.085 0.000 1.125 76 Y CB -0.751 37.630 38.460 -0.132 0.000 0.975 76 Y HN 0.133 nan 8.280 nan 0.000 0.492 77 L N -0.131 120.926 121.223 -0.277 0.000 2.187 77 L HA -0.205 4.136 4.340 0.003 0.000 0.213 77 L C 2.054 178.765 176.870 -0.264 0.000 1.100 77 L CA 2.006 56.664 54.840 -0.302 0.000 0.765 77 L CB -0.665 41.316 42.059 -0.130 0.000 0.904 77 L HN 0.515 nan 8.230 nan 0.000 0.437 78 T N -5.451 108.984 114.554 -0.199 0.000 3.054 78 T HA 0.145 4.496 4.350 0.003 0.000 0.255 78 T C 0.586 175.203 174.700 -0.137 0.000 1.035 78 T CA -0.244 61.773 62.100 -0.139 0.000 0.941 78 T CB 0.207 69.026 68.868 -0.083 0.000 1.026 78 T HN 0.307 nan 8.240 nan 0.000 0.533 79 E N 0.978 121.066 120.200 -0.186 0.000 2.513 79 E HA -0.137 4.214 4.350 0.003 0.000 0.257 79 E C -0.768 175.802 176.600 -0.050 0.000 1.098 79 E CA 0.408 56.731 56.400 -0.127 0.000 0.752 79 E CB -2.143 27.492 29.700 -0.110 0.000 1.324 79 E HN 0.547 nan 8.360 nan 0.000 0.403 80 T N 0.953 115.488 114.554 -0.032 0.000 2.907 80 T HA 0.204 4.556 4.350 0.003 0.000 0.298 80 T C 0.443 175.166 174.700 0.038 0.000 1.017 80 T CA -0.304 61.796 62.100 0.001 0.000 1.118 80 T CB 0.976 69.844 68.868 -0.000 0.000 0.948 80 T HN 0.044 nan 8.240 nan 0.000 0.531 81 K N 2.771 123.195 120.400 0.039 0.000 2.258 81 K HA 0.290 4.612 4.320 0.003 0.000 0.284 81 K C -0.142 176.494 176.600 0.061 0.000 1.051 81 K CA -0.615 55.708 56.287 0.060 0.000 0.923 81 K CB 0.576 33.098 32.500 0.037 0.000 1.046 81 K HN 0.377 nan 8.250 nan 0.000 0.474 82 I N 2.931 123.561 120.570 0.100 0.000 2.395 82 I HA -0.034 4.138 4.170 0.003 0.000 0.289 82 I C 1.265 177.389 176.117 0.012 0.000 1.023 82 I CA 0.118 61.464 61.300 0.076 0.000 1.350 82 I CB 1.094 39.187 38.000 0.154 0.000 1.409 82 I HN 0.702 nan 8.210 nan 0.000 0.507 83 D N 5.456 125.851 120.400 -0.009 0.000 2.146 83 D HA 0.033 4.675 4.640 0.003 0.000 0.209 83 D C 0.149 176.416 176.300 -0.055 0.000 0.973 83 D CA 1.598 55.580 54.000 -0.029 0.000 0.860 83 D CB 0.613 41.400 40.800 -0.022 0.000 1.015 83 D HN 0.496 nan 8.370 nan 0.000 0.465 84 K N -0.395 119.969 120.400 -0.060 0.000 2.502 84 K HA 0.492 4.814 4.320 0.003 0.000 0.257 84 K C -1.223 175.319 176.600 -0.097 0.000 0.938 84 K CA -0.656 55.587 56.287 -0.073 0.000 0.819 84 K CB 2.679 35.144 32.500 -0.057 0.000 1.333 84 K HN -0.024 nan 8.250 nan 0.000 0.434 85 L N 1.411 122.560 121.223 -0.123 0.000 2.362 85 L HA 0.551 4.893 4.340 0.003 0.000 0.271 85 L C -0.829 175.961 176.870 -0.133 0.000 1.002 85 L CA -1.069 53.653 54.840 -0.196 0.000 0.818 85 L CB 1.974 43.772 42.059 -0.435 0.000 1.298 85 L HN 0.704 nan 8.230 nan 0.000 0.420 86 c N 4.670 123.164 118.600 -0.177 0.000 2.319 86 c HA 0.813 5.384 4.570 0.003 0.000 0.323 86 c C -0.160 173.775 174.090 -0.258 0.000 1.277 86 c CA -0.447 55.772 56.329 -0.183 0.000 1.517 86 c CB 0.311 42.686 42.510 -0.225 0.000 2.206 86 c HN 0.612 nan 8.230 nan 0.000 0.486 87 V N 3.766 123.594 119.914 -0.143 0.000 3.001 87 V HA 0.709 4.831 4.120 0.003 0.000 0.314 87 V C -0.756 175.291 176.094 -0.079 0.000 1.099 87 V CA -0.841 61.405 62.300 -0.089 0.000 0.989 87 V CB 1.715 33.653 31.823 0.192 0.000 1.040 87 V HN 0.912 nan 8.190 nan 0.000 0.434 88 W N 3.670 125.018 121.300 0.080 0.000 2.388 88 W HA 0.312 4.973 4.660 0.001 0.000 0.308 88 W C 0.695 177.283 176.519 0.116 0.000 1.263 88 W CA -0.127 57.263 57.345 0.074 0.000 1.286 88 W CB 1.078 30.566 29.460 0.047 0.000 1.294 88 W HN 1.024 nan 8.180 nan 0.000 0.493 89 N N 1.074 119.964 118.700 0.317 0.000 2.412 89 N HA -0.178 4.564 4.740 0.003 0.000 0.184 89 N C 0.649 176.272 175.510 0.188 0.000 1.101 89 N CA 0.327 53.526 53.050 0.249 0.000 0.881 89 N CB -0.782 37.828 38.487 0.206 0.000 0.969 89 N HN 0.517 nan 8.380 nan 0.000 0.459 90 N N -0.111 118.699 118.700 0.183 0.000 2.535 90 N HA -0.032 4.710 4.740 0.003 0.000 0.203 90 N C -0.487 175.078 175.510 0.092 0.000 1.301 90 N CA 0.072 53.191 53.050 0.115 0.000 0.859 90 N CB 0.110 38.651 38.487 0.091 0.000 1.055 90 N HN -0.014 nan 8.380 nan 0.000 0.457 91 K N 0.244 120.714 120.400 0.117 0.000 2.482 91 K HA 0.339 4.661 4.320 0.003 0.000 0.257 91 K C -1.119 175.529 176.600 0.080 0.000 0.969 91 K CA -0.538 55.803 56.287 0.090 0.000 0.842 91 K CB 2.247 34.818 32.500 0.119 0.000 1.359 91 K HN -0.104 nan 8.250 nan 0.000 0.441 92 T N 3.090 117.672 114.554 0.048 0.000 2.892 92 T HA 0.397 4.749 4.350 0.003 0.000 0.311 92 T C -2.343 172.363 174.700 0.010 0.000 1.033 92 T CA -1.240 60.873 62.100 0.023 0.000 0.991 92 T CB 1.358 70.232 68.868 0.010 0.000 0.981 92 T HN 0.251 nan 8.240 nan 0.000 0.457 93 P HA 0.219 nan 4.420 nan 0.000 0.272 93 P C 0.182 177.513 177.300 0.052 0.000 1.240 93 P CA -0.654 62.431 63.100 -0.024 0.000 0.791 93 P CB 0.507 32.166 31.700 -0.068 0.000 0.978 94 N N -0.343 118.398 118.700 0.068 0.000 2.395 94 N HA 0.106 4.848 4.740 0.003 0.000 0.246 94 N C -0.117 175.593 175.510 0.333 0.000 1.246 94 N CA 0.329 53.516 53.050 0.228 0.000 0.879 94 N CB 0.258 38.933 38.487 0.313 0.000 1.098 94 N HN 0.299 nan 8.380 nan 0.000 0.444 95 S N 1.929 117.835 115.700 0.344 0.000 2.475 95 S HA 0.398 4.870 4.470 0.003 0.000 0.298 95 S C -0.152 174.625 174.600 0.296 0.000 1.119 95 S CA -0.852 57.548 58.200 0.333 0.000 1.085 95 S CB 0.487 63.898 63.200 0.351 0.000 1.028 95 S HN 0.316 nan 8.310 nan 0.000 0.489 96 I N 4.203 124.874 120.570 0.169 0.000 2.588 96 I HA 0.259 4.431 4.170 0.003 0.000 0.283 96 I C 1.108 177.168 176.117 -0.095 0.000 1.119 96 I CA -0.168 61.120 61.300 -0.020 0.000 1.419 96 I CB 1.193 39.170 38.000 -0.039 0.000 1.394 96 I HN 0.854 nan 8.210 nan 0.000 0.562 97 A N 4.968 127.565 122.820 -0.372 0.000 2.074 97 A HA 0.748 5.069 4.320 0.003 0.000 0.200 97 A C 0.698 178.071 177.584 -0.352 0.000 1.335 97 A CA 0.621 52.281 52.037 -0.628 0.000 0.922 97 A CB 0.368 18.538 19.000 -1.384 0.000 0.972 97 A HN 0.765 nan 8.150 nan 0.000 0.475 98 A N -0.984 121.670 122.820 -0.277 0.000 2.610 98 A HA 0.719 5.040 4.320 0.003 0.000 0.291 98 A C -1.462 176.038 177.584 -0.139 0.000 1.086 98 A CA -0.239 51.695 52.037 -0.171 0.000 0.677 98 A CB 0.721 19.624 19.000 -0.162 0.000 1.278 98 A HN 0.729 nan 8.150 nan 0.000 0.414 99 I N 0.815 121.331 120.570 -0.090 0.000 2.656 99 I HA 0.667 4.838 4.170 0.003 0.000 0.292 99 I C -0.440 175.650 176.117 -0.046 0.000 1.144 99 I CA -0.225 61.034 61.300 -0.068 0.000 1.038 99 I CB 2.192 40.166 38.000 -0.043 0.000 1.244 99 I HN 0.973 nan 8.210 nan 0.000 0.420 100 S N 7.127 122.803 115.700 -0.040 0.000 2.568 100 S HA 0.804 5.276 4.470 0.003 0.000 0.293 100 S C -0.964 173.628 174.600 -0.015 0.000 1.089 100 S CA -0.810 57.374 58.200 -0.026 0.000 0.945 100 S CB 2.157 65.339 63.200 -0.030 0.000 1.077 100 S HN 0.656 nan 8.310 nan 0.000 0.485 101 M N 1.984 121.579 119.600 -0.007 0.000 2.393 101 M HA 0.519 5.001 4.480 0.003 0.000 0.299 101 M C -0.920 175.379 176.300 -0.003 0.000 1.103 101 M CA -0.372 54.929 55.300 0.001 0.000 0.910 101 M CB 2.700 35.305 32.600 0.007 0.000 1.659 101 M HN 0.811 nan 8.290 nan 0.000 0.445 102 K N 2.050 122.449 120.400 -0.002 0.000 2.378 102 K HA 0.547 4.868 4.320 0.003 0.000 0.252 102 K C -1.588 175.011 176.600 -0.002 0.000 0.931 102 K CA -0.474 55.810 56.287 -0.004 0.000 0.794 102 K CB 2.052 34.548 32.500 -0.006 0.000 1.181 102 K HN 0.781 nan 8.250 nan 0.000 0.425 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667