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 1lxi_1_A DATA FIRST_RESID 36 DATA SEQUENCE QAcKKHELYV SFRDLGWQDW IIAPEGYAAY YcEGEcAFPL NSYMNATNHA DATA SEQUENCE IVQTLVHFIN PETVPKPCcA PTQLNAISVL YFDDSSNVIL KKYRNMVVRA DATA SEQUENCE cGcH 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 176.041 176.000 0.068 0.000 1.003 36 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 36 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 37 A N 0.804 123.665 122.820 0.069 0.000 2.406 37 A HA 0.243 4.563 4.320 0.000 0.000 0.243 37 A C 0.408 178.036 177.584 0.074 0.000 1.082 37 A CA 0.207 52.284 52.037 0.066 0.000 0.786 37 A CB 0.232 19.276 19.000 0.073 0.000 1.029 37 A HN 0.477 nan 8.150 nan 0.000 0.495 38 c N 2.608 121.240 118.600 0.052 0.000 2.592 38 c HA 0.456 5.026 4.570 0.000 0.000 0.408 38 c C 0.458 174.550 174.090 0.004 0.000 1.436 38 c CA 0.222 56.572 56.329 0.036 0.000 1.595 38 c CB -2.113 40.401 42.510 0.007 0.000 2.487 38 c HN 0.854 nan 8.230 nan 0.000 0.610 39 K N 4.166 124.552 120.400 -0.023 0.000 2.578 39 K HA 0.446 4.766 4.320 0.000 0.000 0.287 39 K C -1.609 174.812 176.600 -0.298 0.000 1.010 39 K CA -0.979 55.222 56.287 -0.143 0.000 0.889 39 K CB 0.995 33.420 32.500 -0.126 0.000 1.514 39 K HN 0.568 nan 8.250 nan 0.000 0.424 40 K N 1.338 121.538 120.400 -0.333 0.000 2.174 40 K HA 0.200 4.521 4.320 0.000 0.000 0.275 40 K C -0.910 175.345 176.600 -0.575 0.000 1.015 40 K CA -0.407 55.686 56.287 -0.325 0.000 0.933 40 K CB 0.614 32.987 32.500 -0.210 0.000 1.025 40 K HN 0.594 nan 8.250 nan 0.000 0.463 41 H N 1.898 120.819 119.070 -0.248 0.000 2.771 41 H HA 0.211 4.768 4.556 0.000 0.000 0.367 41 H C -0.597 174.684 175.328 -0.079 0.000 1.172 41 H CA -0.816 55.051 56.048 -0.303 0.000 1.186 41 H CB 1.466 30.728 29.762 -0.833 0.000 1.790 41 H HN 0.645 nan 8.280 nan 0.000 0.556 42 E N 0.986 121.235 120.200 0.081 0.000 2.343 42 E HA 0.282 4.632 4.350 0.000 0.000 0.269 42 E C -0.805 175.813 176.600 0.031 0.000 1.047 42 E CA -0.542 55.841 56.400 -0.029 0.000 0.874 42 E CB 1.285 30.972 29.700 -0.022 0.000 1.033 42 E HN 0.104 nan 8.360 nan 0.000 0.409 43 L N 3.935 125.076 121.223 -0.136 0.000 2.680 43 L HA 0.217 4.557 4.340 0.000 0.000 0.260 43 L C -1.946 174.795 176.870 -0.216 0.000 0.975 43 L CA -0.396 54.413 54.840 -0.052 0.000 0.920 43 L CB 0.864 42.985 42.059 0.103 0.000 1.234 43 L HN 0.502 nan 8.230 nan 0.000 0.429 44 Y N 4.402 124.534 120.300 -0.279 0.000 2.316 44 Y HA 0.676 5.226 4.550 0.000 0.000 0.331 44 Y C -0.609 175.073 175.900 -0.362 0.000 1.083 44 Y CA -0.197 57.698 58.100 -0.342 0.000 1.206 44 Y CB 1.292 39.602 38.460 -0.252 0.000 1.195 44 Y HN 0.372 nan 8.280 nan 0.000 0.497 45 V N 6.147 125.438 119.914 -1.039 0.000 2.357 45 V HA 0.243 4.363 4.120 0.000 0.000 0.284 45 V C -0.329 175.227 176.094 -0.897 0.000 1.018 45 V CA -0.722 61.103 62.300 -0.792 0.000 0.841 45 V CB 1.386 32.734 31.823 -0.792 0.000 0.991 45 V HN 0.803 nan 8.190 nan 0.000 0.437 46 S N 4.259 119.690 115.700 -0.448 0.000 2.475 46 S HA 0.417 4.887 4.470 0.000 0.000 0.281 46 S C 0.854 175.332 174.600 -0.203 0.000 1.198 46 S CA -0.460 57.572 58.200 -0.281 0.000 1.063 46 S CB 0.398 63.579 63.200 -0.031 0.000 0.972 46 S HN 0.430 nan 8.310 nan 0.000 0.486 47 F N 3.794 123.728 119.950 -0.027 0.000 2.250 47 F HA 0.033 4.560 4.527 0.000 0.000 0.301 47 F C 2.369 178.123 175.800 -0.077 0.000 1.077 47 F CA 0.855 58.842 58.000 -0.022 0.000 1.348 47 F CB -0.585 38.518 39.000 0.173 0.000 1.040 47 F HN 0.609 nan 8.300 nan 0.000 0.509 48 R N 0.184 120.750 120.500 0.109 0.000 2.075 48 R HA -0.145 4.195 4.340 0.000 0.000 0.232 48 R C 1.713 177.988 176.300 -0.041 0.000 1.126 48 R CA 1.574 57.696 56.100 0.036 0.000 0.963 48 R CB -0.455 29.864 30.300 0.031 0.000 0.858 48 R HN 0.159 nan 8.270 nan 0.000 0.435 49 D N 0.370 120.725 120.400 -0.075 0.000 2.218 49 D HA -0.112 4.528 4.640 0.000 0.000 0.204 49 D C 1.503 177.694 176.300 -0.182 0.000 0.976 49 D CA 0.998 54.927 54.000 -0.117 0.000 0.853 49 D CB 0.071 40.798 40.800 -0.122 0.000 0.939 49 D HN 0.228 nan 8.370 nan 0.000 0.481 50 L N -1.119 119.937 121.223 -0.279 0.000 2.567 50 L HA 0.243 4.583 4.340 0.000 0.000 0.225 50 L C 1.279 177.912 176.870 -0.394 0.000 1.119 50 L CA 0.292 54.851 54.840 -0.469 0.000 0.871 50 L CB -0.099 41.363 42.059 -0.994 0.000 1.036 50 L HN 0.087 nan 8.230 nan 0.000 0.459 51 G N -0.649 108.028 108.800 -0.206 0.000 2.182 51 G HA2 -0.241 3.720 3.960 0.000 0.000 0.248 51 G HA3 -0.241 3.720 3.960 0.000 0.000 0.248 51 G C 0.070 174.979 174.900 0.015 0.000 1.042 51 G CA -0.047 44.996 45.100 -0.094 0.000 0.775 51 G HN 0.388 nan 8.290 nan 0.000 0.501 52 W N 0.543 121.771 121.300 -0.121 0.000 3.316 52 W HA 0.213 4.873 4.660 -0.000 0.000 0.327 52 W C 2.105 178.526 176.519 -0.163 0.000 1.232 52 W CA 0.396 57.611 57.345 -0.217 0.000 1.805 52 W CB -0.364 28.928 29.460 -0.280 0.000 1.090 52 W HN 0.673 nan 8.180 nan 0.000 0.654 53 Q N 0.137 120.005 119.800 0.114 0.000 2.364 53 Q HA -0.156 4.184 4.340 0.000 0.000 0.207 53 Q C 0.629 176.657 176.000 0.046 0.000 0.970 53 Q CA 1.466 57.342 55.803 0.122 0.000 0.888 53 Q CB -0.499 28.304 28.738 0.108 0.000 0.951 53 Q HN 0.127 nan 8.270 nan 0.000 0.469 54 D N 0.501 120.819 120.400 -0.136 0.000 2.092 54 D HA -0.147 4.494 4.640 0.000 0.000 0.193 54 D C 1.259 177.593 176.300 0.057 0.000 0.994 54 D CA 1.445 55.313 54.000 -0.220 0.000 0.828 54 D CB -0.213 40.172 40.800 -0.690 0.000 0.963 54 D HN 0.479 nan 8.370 nan 0.000 0.450 55 W N 0.339 121.736 121.300 0.162 0.000 3.058 55 W HA 0.360 5.020 4.660 -0.000 0.000 0.306 55 W C 0.214 176.896 176.519 0.272 0.000 1.188 55 W CA -0.588 56.905 57.345 0.247 0.000 1.651 55 W CB -0.322 29.261 29.460 0.205 0.000 1.051 55 W HN -0.117 nan 8.180 nan 0.000 0.592 56 I N 1.972 122.719 120.570 0.295 0.000 2.533 56 I HA -0.062 4.108 4.170 0.000 0.000 0.284 56 I C 1.350 177.596 176.117 0.215 0.000 1.109 56 I CA 0.313 61.737 61.300 0.207 0.000 1.412 56 I CB 0.979 39.013 38.000 0.055 0.000 1.396 56 I HN -0.238 nan 8.210 nan 0.000 0.543 57 I N 5.172 125.812 120.570 0.117 0.000 2.400 57 I HA 0.056 4.226 4.170 0.000 0.000 0.248 57 I C 0.976 177.164 176.117 0.118 0.000 1.109 57 I CA 0.712 62.051 61.300 0.065 0.000 1.425 57 I CB 0.103 38.015 38.000 -0.148 0.000 1.094 57 I HN 0.715 nan 8.210 nan 0.000 0.425 58 A N 0.375 123.276 122.820 0.135 0.000 2.594 58 A HA 0.620 4.940 4.320 0.000 0.000 0.296 58 A C -2.719 175.005 177.584 0.234 0.000 1.061 58 A CA -0.966 51.174 52.037 0.172 0.000 0.689 58 A CB 0.980 20.046 19.000 0.110 0.000 1.280 58 A HN -0.182 nan 8.150 nan 0.000 0.406 59 P HA 0.376 nan 4.420 nan 0.000 0.293 59 P C -0.084 177.422 177.300 0.343 0.000 1.304 59 P CA -0.042 63.218 63.100 0.268 0.000 0.767 59 P CB 1.012 32.852 31.700 0.234 0.000 1.247 60 E N -1.307 119.032 120.200 0.231 0.000 2.474 60 E HA 0.287 4.637 4.350 0.000 0.000 0.194 60 E C 0.810 177.372 176.600 -0.062 0.000 1.041 60 E CA 0.017 56.553 56.400 0.226 0.000 0.874 60 E CB 0.175 29.976 29.700 0.168 0.000 0.914 60 E HN 0.640 nan 8.360 nan 0.000 0.498 61 G N 0.249 108.872 108.800 -0.295 0.000 2.342 61 G HA2 0.370 4.330 3.960 0.000 0.000 0.297 61 G HA3 0.370 4.330 3.960 0.000 0.000 0.297 61 G C -2.062 172.539 174.900 -0.498 0.000 1.313 61 G CA -0.733 43.852 45.100 -0.858 0.000 0.830 61 G HN 0.102 nan 8.290 nan 0.000 0.506 62 Y N -2.298 117.383 120.300 -1.031 0.000 2.592 62 Y HA 0.787 5.337 4.550 0.000 0.000 0.334 62 Y C -0.170 175.403 175.900 -0.545 0.000 1.136 62 Y CA -1.463 56.330 58.100 -0.511 0.000 1.042 62 Y CB 1.152 39.495 38.460 -0.195 0.000 1.325 62 Y HN 1.394 nan 8.280 nan 0.000 0.457 63 A N 1.617 124.312 122.820 -0.207 0.000 2.475 63 A HA 0.579 4.899 4.320 0.000 0.000 0.293 63 A C 0.884 178.329 177.584 -0.232 0.000 1.252 63 A CA 0.258 52.130 52.037 -0.275 0.000 0.920 63 A CB -0.774 18.164 19.000 -0.103 0.000 1.125 63 A HN 1.458 nan 8.150 nan 0.000 0.528 64 A N 3.276 125.810 122.820 -0.477 0.000 1.997 64 A HA 0.477 4.797 4.320 0.000 0.000 0.212 64 A C 0.532 178.223 177.584 0.178 0.000 1.178 64 A CA 0.666 52.621 52.037 -0.138 0.000 0.698 64 A CB -0.460 18.354 19.000 -0.310 0.000 0.842 64 A HN 1.133 nan 8.150 nan 0.000 0.458 65 Y N -2.981 117.338 120.300 0.032 0.000 2.500 65 Y HA -0.093 4.457 4.550 0.000 0.000 0.064 65 Y C -0.149 175.865 175.900 0.189 0.000 1.696 65 Y CA 1.013 59.159 58.100 0.078 0.000 1.423 65 Y CB -1.268 37.204 38.460 0.020 0.000 2.068 65 Y HN 0.979 nan 8.280 nan 0.000 0.253 66 Y N -3.182 117.248 120.300 0.216 0.000 2.620 66 Y HA 0.670 5.220 4.550 0.000 0.000 0.331 66 Y C -1.336 174.678 175.900 0.191 0.000 1.173 66 Y CA -2.130 56.055 58.100 0.141 0.000 1.076 66 Y CB 0.512 39.017 38.460 0.076 0.000 1.336 66 Y HN 0.803 nan 8.280 nan 0.000 0.459 67 c N 2.558 121.285 118.600 0.213 0.000 2.330 67 c HA 0.790 5.360 4.570 0.000 0.000 0.344 67 c C -0.190 174.038 174.090 0.229 0.000 1.273 67 c CA -0.064 56.344 56.329 0.131 0.000 1.879 67 c CB 0.229 42.778 42.510 0.065 0.000 2.376 67 c HN 0.855 nan 8.230 nan 0.000 0.534 68 E N 0.677 121.015 120.200 0.229 0.000 2.390 68 E HA 0.577 4.927 4.350 0.000 0.000 0.280 68 E C -0.559 176.154 176.600 0.188 0.000 0.992 68 E CA -0.116 56.398 56.400 0.190 0.000 0.790 68 E CB 2.201 31.985 29.700 0.140 0.000 1.248 68 E HN 1.178 nan 8.360 nan 0.000 0.447 69 G N 2.059 110.924 108.800 0.107 0.000 2.357 69 G HA2 -0.059 3.901 3.960 0.000 0.000 0.643 69 G HA3 -0.059 3.901 3.960 0.000 0.000 0.643 69 G C -1.258 173.669 174.900 0.046 0.000 1.358 69 G CA -0.841 44.311 45.100 0.086 0.000 0.986 69 G HN 0.470 nan 8.290 nan 0.000 0.620 70 E N -1.140 119.080 120.200 0.033 0.000 2.354 70 E HA 0.393 4.743 4.350 0.000 0.000 0.269 70 E C -0.361 176.234 176.600 -0.007 0.000 1.036 70 E CA -0.112 56.292 56.400 0.007 0.000 0.876 70 E CB 0.924 30.628 29.700 0.007 0.000 1.009 70 E HN 0.472 nan 8.360 nan 0.000 0.416 71 c N 4.143 122.719 118.600 -0.040 0.000 2.357 71 c HA 0.661 5.231 4.570 0.000 0.000 0.300 71 c C 0.044 174.057 174.090 -0.129 0.000 1.074 71 c CA -0.293 55.999 56.329 -0.062 0.000 1.566 71 c CB -1.089 41.387 42.510 -0.056 0.000 1.791 71 c HN 0.617 nan 8.230 nan 0.000 0.415 72 A N 1.823 124.569 122.820 -0.123 0.000 2.569 72 A HA 0.908 5.228 4.320 0.000 0.000 0.290 72 A C -0.929 176.552 177.584 -0.171 0.000 1.136 72 A CA -0.484 51.436 52.037 -0.194 0.000 0.710 72 A CB 0.548 19.505 19.000 -0.071 0.000 1.303 72 A HN 0.386 nan 8.150 nan 0.000 0.413 73 F N 1.687 121.652 119.950 0.025 0.000 2.529 73 F HA 0.399 4.926 4.527 0.000 0.000 0.365 73 F C -1.314 174.489 175.800 0.005 0.000 1.102 73 F CA -1.268 56.729 58.000 -0.004 0.000 1.271 73 F CB -0.135 38.834 39.000 -0.053 0.000 1.120 73 F HN 0.280 nan 8.300 nan 0.000 0.579 74 P HA 0.264 nan 4.420 nan 0.000 0.285 74 P C -0.879 176.524 177.300 0.173 0.000 1.259 74 P CA -0.360 62.867 63.100 0.212 0.000 0.794 74 P CB 1.086 32.853 31.700 0.111 0.000 0.940 75 L N 3.060 124.414 121.223 0.218 0.000 2.389 75 L HA 0.227 4.567 4.340 0.000 0.000 0.265 75 L C 0.714 177.652 176.870 0.114 0.000 1.167 75 L CA -0.345 54.574 54.840 0.132 0.000 1.045 75 L CB -0.917 41.218 42.059 0.126 0.000 1.351 75 L HN 0.342 nan 8.230 nan 0.000 0.419 76 N N 0.076 118.839 118.700 0.105 0.000 2.416 76 N HA -0.046 4.694 4.740 0.000 0.000 0.246 76 N C 1.275 176.852 175.510 0.112 0.000 1.260 76 N CA 0.203 53.316 53.050 0.105 0.000 0.897 76 N CB 0.875 39.432 38.487 0.118 0.000 1.110 76 N HN 0.511 nan 8.380 nan 0.000 0.439 77 S N 1.065 116.829 115.700 0.106 0.000 2.399 77 S HA -0.264 4.206 4.470 0.000 0.000 0.231 77 S C 1.780 176.449 174.600 0.115 0.000 1.022 77 S CA 0.719 58.975 58.200 0.093 0.000 0.983 77 S CB -0.622 62.625 63.200 0.079 0.000 0.803 77 S HN 0.735 nan 8.310 nan 0.000 0.480 78 Y N 1.525 121.833 120.300 0.015 0.000 2.465 78 Y HA 0.006 4.556 4.550 0.000 0.000 0.289 78 Y C 2.006 177.912 175.900 0.010 0.000 1.150 78 Y CA 1.329 59.433 58.100 0.007 0.000 1.293 78 Y CB -0.359 38.100 38.460 -0.002 0.000 0.977 78 Y HN 0.248 nan 8.280 nan 0.000 0.556 79 M N 0.382 119.967 119.600 -0.025 0.000 2.561 79 M HA -0.014 4.466 4.480 0.000 0.000 0.238 79 M C -0.026 176.248 176.300 -0.043 0.000 1.131 79 M CA 0.343 55.596 55.300 -0.079 0.000 1.046 79 M CB 0.252 32.864 32.600 0.019 0.000 1.532 79 M HN 0.134 nan 8.290 nan 0.000 0.497 80 N N 0.867 119.555 118.700 -0.020 0.000 2.705 80 N HA -0.150 4.590 4.740 0.000 0.000 0.255 80 N C -0.456 175.098 175.510 0.074 0.000 1.008 80 N CA 0.877 53.948 53.050 0.034 0.000 0.742 80 N CB -1.377 37.132 38.487 0.037 0.000 0.906 80 N HN 0.444 nan 8.380 nan 0.000 0.541 81 A N 0.129 122.968 122.820 0.032 0.000 2.354 81 A HA 0.540 4.861 4.320 0.000 0.000 0.269 81 A C 1.134 178.675 177.584 -0.073 0.000 1.109 81 A CA 0.112 52.148 52.037 -0.000 0.000 0.800 81 A CB 0.489 19.500 19.000 0.017 0.000 1.045 81 A HN 0.394 nan 8.150 nan 0.000 0.489 82 T N 0.371 114.822 114.554 -0.172 0.000 2.816 82 T HA 0.176 4.526 4.350 0.000 0.000 0.282 82 T C 1.039 175.716 174.700 -0.038 0.000 0.993 82 T CA -0.472 61.535 62.100 -0.155 0.000 0.994 82 T CB 0.421 69.152 68.868 -0.229 0.000 1.025 82 T HN 0.538 nan 8.240 nan 0.000 0.529 83 N N 0.417 119.109 118.700 -0.013 0.000 2.094 83 N HA -0.201 4.539 4.740 0.000 0.000 0.191 83 N C 1.702 177.230 175.510 0.029 0.000 1.023 83 N CA 1.456 54.514 53.050 0.014 0.000 0.857 83 N CB -0.838 37.659 38.487 0.018 0.000 1.013 83 N HN 0.764 nan 8.380 nan 0.000 0.426 84 H N 0.775 119.823 119.070 -0.036 0.000 2.352 84 H HA -0.016 4.540 4.556 0.000 0.000 0.299 84 H C 1.692 177.010 175.328 -0.016 0.000 1.097 84 H CA 1.702 57.737 56.048 -0.021 0.000 1.311 84 H CB 0.006 29.752 29.762 -0.027 0.000 1.377 84 H HN 0.199 nan 8.280 nan 0.000 0.504 85 A N 1.059 123.935 122.820 0.094 0.000 1.933 85 A HA -0.103 4.217 4.320 0.000 0.000 0.218 85 A C 2.806 180.377 177.584 -0.023 0.000 1.175 85 A CA 1.388 53.448 52.037 0.038 0.000 0.628 85 A CB -0.743 18.271 19.000 0.023 0.000 0.814 85 A HN 0.441 nan 8.150 nan 0.000 0.444 86 I N -0.504 120.070 120.570 0.006 0.000 2.179 86 I HA -0.225 3.945 4.170 0.000 0.000 0.242 86 I C 2.361 178.517 176.117 0.065 0.000 1.088 86 I CA 1.250 62.591 61.300 0.069 0.000 1.357 86 I CB -0.419 37.639 38.000 0.095 0.000 1.051 86 I HN 0.153 nan 8.210 nan 0.000 0.409 87 V N 0.418 120.322 119.914 -0.016 0.000 2.287 87 V HA -0.350 3.770 4.120 0.000 0.000 0.248 87 V C 2.484 178.539 176.094 -0.066 0.000 1.053 87 V CA 2.204 64.475 62.300 -0.047 0.000 1.027 87 V CB -0.769 30.969 31.823 -0.141 0.000 0.646 87 V HN 0.523 nan 8.190 nan 0.000 0.447 88 Q N -0.430 119.279 119.800 -0.152 0.000 2.124 88 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 88 Q C 2.218 178.217 176.000 -0.002 0.000 0.977 88 Q CA 2.085 57.835 55.803 -0.089 0.000 0.850 88 Q CB -0.122 28.560 28.738 -0.092 0.000 0.901 88 Q HN 0.680 nan 8.270 nan 0.000 0.429 89 T N 1.263 115.787 114.554 -0.050 0.000 2.821 89 T HA -0.129 4.221 4.350 0.000 0.000 0.267 89 T C 1.634 176.383 174.700 0.081 0.000 1.046 89 T CA 1.001 63.015 62.100 -0.145 0.000 1.139 89 T CB -0.159 68.382 68.868 -0.544 0.000 0.871 89 T HN 0.223 nan 8.240 nan 0.000 0.454 90 L N 1.353 122.726 121.223 0.250 0.000 2.056 90 L HA 0.031 4.371 4.340 0.000 0.000 0.207 90 L C 2.396 179.443 176.870 0.296 0.000 1.078 90 L CA 1.435 56.515 54.840 0.401 0.000 0.749 90 L CB -0.725 41.512 42.059 0.296 0.000 0.901 90 L HN 0.049 nan 8.230 nan 0.000 0.433 91 V N -0.442 119.576 119.914 0.173 0.000 2.295 91 V HA -0.344 3.776 4.120 0.000 0.000 0.246 91 V C 2.562 178.731 176.094 0.125 0.000 1.049 91 V CA 2.068 64.439 62.300 0.119 0.000 1.024 91 V CB -1.013 30.846 31.823 0.061 0.000 0.648 91 V HN 0.693 nan 8.190 nan 0.000 0.447 92 H N -0.364 118.752 119.070 0.077 0.000 2.352 92 H HA -0.263 4.293 4.556 0.000 0.000 0.299 92 H C 1.958 177.348 175.328 0.105 0.000 1.097 92 H CA 2.388 58.474 56.048 0.063 0.000 1.311 92 H CB -0.358 29.424 29.762 0.033 0.000 1.377 92 H HN 0.431 nan 8.280 nan 0.000 0.504 93 F N 0.114 120.084 119.950 0.033 0.000 2.171 93 F HA -0.103 4.424 4.527 0.000 0.000 0.300 93 F C 2.031 177.815 175.800 -0.027 0.000 1.090 93 F CA 1.522 59.543 58.000 0.034 0.000 1.293 93 F CB -0.173 38.951 39.000 0.207 0.000 1.013 93 F HN 0.181 nan 8.300 nan 0.000 0.486 94 I N -0.258 120.299 120.570 -0.022 0.000 2.500 94 I HA -0.155 4.015 4.170 0.000 0.000 0.252 94 I C 0.001 176.008 176.117 -0.184 0.000 1.142 94 I CA 0.853 62.075 61.300 -0.130 0.000 1.451 94 I CB -0.223 37.797 38.000 0.034 0.000 1.093 94 I HN 0.182 nan 8.210 nan 0.000 0.430 95 N N 0.117 118.722 118.700 -0.158 0.000 2.699 95 N HA 0.135 4.875 4.740 0.000 0.000 0.271 95 N C -2.393 173.011 175.510 -0.176 0.000 1.216 95 N CA -1.456 51.501 53.050 -0.156 0.000 0.844 95 N CB 1.287 39.723 38.487 -0.084 0.000 1.462 95 N HN -0.268 nan 8.380 nan 0.000 0.555 96 P HA -0.053 nan 4.420 nan 0.000 0.225 96 P C 0.506 177.764 177.300 -0.069 0.000 1.148 96 P CA 1.083 63.960 63.100 -0.371 0.000 0.779 96 P CB 0.474 31.935 31.700 -0.398 0.000 0.780 97 E N -1.261 118.908 120.200 -0.052 0.000 2.371 97 E HA -0.015 4.335 4.350 0.000 0.000 0.194 97 E C 1.635 178.247 176.600 0.020 0.000 1.012 97 E CA 0.877 57.276 56.400 -0.002 0.000 0.860 97 E CB -1.374 28.319 29.700 -0.012 0.000 0.811 97 E HN 0.223 nan 8.360 nan 0.000 0.502 98 T N 0.539 115.102 114.554 0.016 0.000 2.942 98 T HA 0.084 4.434 4.350 0.000 0.000 0.265 98 T C 0.660 175.394 174.700 0.055 0.000 1.062 98 T CA 0.624 62.741 62.100 0.029 0.000 1.139 98 T CB 0.345 69.223 68.868 0.017 0.000 0.883 98 T HN -0.014 nan 8.240 nan 0.000 0.468 99 V N 1.770 121.741 119.914 0.095 0.000 3.023 99 V HA 0.419 4.539 4.120 0.000 0.000 0.294 99 V C -2.631 173.574 176.094 0.184 0.000 1.324 99 V CA -2.128 60.239 62.300 0.112 0.000 0.979 99 V CB 2.733 34.611 31.823 0.092 0.000 1.093 99 V HN -0.046 nan 8.190 nan 0.000 0.434 100 P HA 0.295 nan 4.420 nan 0.000 0.275 100 P C -0.972 176.234 177.300 -0.156 0.000 1.266 100 P CA -0.372 62.718 63.100 -0.016 0.000 0.793 100 P CB 0.704 32.393 31.700 -0.018 0.000 1.074 101 K N 0.644 120.822 120.400 -0.370 0.000 2.202 101 K HA 0.293 4.613 4.320 0.000 0.000 0.264 101 K C -1.974 174.548 176.600 -0.130 0.000 1.010 101 K CA -1.384 54.718 56.287 -0.308 0.000 0.940 101 K CB -0.595 31.683 32.500 -0.369 0.000 0.983 101 K HN 0.372 nan 8.250 nan 0.000 0.475 102 P HA -0.063 nan 4.420 nan 0.000 0.270 102 P C -0.575 176.712 177.300 -0.021 0.000 1.227 102 P CA -0.465 62.624 63.100 -0.019 0.000 0.788 102 P CB 0.365 32.065 31.700 -0.000 0.000 0.926 103 C N 0.841 120.145 119.300 0.008 0.000 2.391 103 C HA 0.551 5.012 4.460 0.000 0.000 0.339 103 C C 0.418 175.421 174.990 0.022 0.000 1.205 103 C CA -0.983 58.040 59.018 0.009 0.000 1.937 103 C CB 0.449 28.195 27.740 0.010 0.000 2.341 103 C HN 0.722 nan 8.230 nan 0.000 0.516 104 c N 4.771 123.383 118.600 0.020 0.000 2.555 104 c HA 0.667 5.237 4.570 0.000 0.000 0.385 104 c C 0.690 174.790 174.090 0.016 0.000 1.296 104 c CA 1.020 57.360 56.329 0.019 0.000 1.757 104 c CB -1.840 40.690 42.510 0.033 0.000 2.445 104 c HN 1.337 nan 8.230 nan 0.000 0.571 105 A N 7.191 130.000 122.820 -0.018 0.000 2.594 105 A HA 0.875 5.195 4.320 0.000 0.000 0.291 105 A C -3.015 174.509 177.584 -0.100 0.000 1.105 105 A CA -1.286 50.730 52.037 -0.036 0.000 0.694 105 A CB 1.237 20.219 19.000 -0.031 0.000 1.291 105 A HN 0.577 nan 8.150 nan 0.000 0.410 106 P HA 0.181 nan 4.420 nan 0.000 0.271 106 P C 0.750 177.935 177.300 -0.192 0.000 1.220 106 P CA 0.424 63.462 63.100 -0.103 0.000 0.768 106 P CB 0.805 32.483 31.700 -0.036 0.000 0.848 107 T N -0.769 113.653 114.554 -0.219 0.000 3.022 107 T HA 0.170 4.520 4.350 0.000 0.000 0.250 107 T C 0.356 174.985 174.700 -0.118 0.000 1.060 107 T CA 0.195 62.144 62.100 -0.252 0.000 1.013 107 T CB -0.043 68.659 68.868 -0.277 0.000 0.982 107 T HN 0.390 nan 8.240 nan 0.000 0.508 108 Q N 0.353 120.101 119.800 -0.087 0.000 2.309 108 Q HA 0.720 5.060 4.340 0.000 0.000 0.273 108 Q C -1.915 174.067 176.000 -0.030 0.000 1.040 108 Q CA -0.732 55.042 55.803 -0.049 0.000 0.834 108 Q CB 2.830 31.539 28.738 -0.048 0.000 1.345 108 Q HN 0.222 nan 8.270 nan 0.000 0.414 109 L N 1.240 122.459 121.223 -0.005 0.000 2.393 109 L HA 0.571 4.911 4.340 0.000 0.000 0.260 109 L C -0.832 176.056 176.870 0.030 0.000 1.002 109 L CA -0.492 54.361 54.840 0.022 0.000 0.818 109 L CB 2.444 44.525 42.059 0.037 0.000 1.369 109 L HN 0.572 nan 8.230 nan 0.000 0.412 110 N N -0.223 118.507 118.700 0.051 0.000 2.328 110 N HA 0.781 5.521 4.740 0.000 0.000 0.299 110 N C -0.960 174.591 175.510 0.069 0.000 1.179 110 N CA -0.806 52.275 53.050 0.052 0.000 0.793 110 N CB 2.097 40.615 38.487 0.052 0.000 1.366 110 N HN 0.698 nan 8.380 nan 0.000 0.493 111 A N 0.941 123.793 122.820 0.054 0.000 2.313 111 A HA 0.613 4.933 4.320 0.000 0.000 0.261 111 A C -0.028 177.587 177.584 0.051 0.000 1.090 111 A CA -0.343 51.727 52.037 0.054 0.000 0.807 111 A CB -0.053 18.967 19.000 0.033 0.000 1.055 111 A HN 0.694 nan 8.150 nan 0.000 0.492 112 I N -2.155 118.440 120.570 0.041 0.000 2.846 112 I HA 0.739 4.909 4.170 0.000 0.000 0.307 112 I C -0.294 175.851 176.117 0.046 0.000 1.053 112 I CA -0.582 60.733 61.300 0.025 0.000 1.050 112 I CB 2.330 40.285 38.000 -0.075 0.000 1.239 112 I HN 0.337 nan 8.210 nan 0.000 0.439 113 S N 2.703 118.432 115.700 0.050 0.000 2.482 113 S HA 0.713 5.183 4.470 0.000 0.000 0.303 113 S C -0.517 174.134 174.600 0.085 0.000 1.091 113 S CA -0.658 57.567 58.200 0.041 0.000 1.057 113 S CB 1.953 65.165 63.200 0.020 0.000 1.031 113 S HN 0.703 nan 8.310 nan 0.000 0.485 114 V N 1.785 121.754 119.914 0.092 0.000 2.656 114 V HA 0.751 4.871 4.120 0.000 0.000 0.307 114 V C -1.035 175.139 176.094 0.133 0.000 1.051 114 V CA -1.012 61.365 62.300 0.129 0.000 0.893 114 V CB 1.516 33.408 31.823 0.115 0.000 0.999 114 V HN 0.666 nan 8.190 nan 0.000 0.426 115 L N 7.135 128.424 121.223 0.110 0.000 2.257 115 L HA 0.740 5.080 4.340 0.000 0.000 0.290 115 L C -0.570 176.346 176.870 0.076 0.000 1.044 115 L CA 0.082 54.946 54.840 0.040 0.000 0.810 115 L CB 0.595 42.638 42.059 -0.026 0.000 1.193 115 L HN 0.927 nan 8.230 nan 0.000 0.425 116 Y N 2.833 123.051 120.300 -0.137 0.000 2.638 116 Y HA 0.697 5.247 4.550 0.000 0.000 0.339 116 Y C -1.632 174.151 175.900 -0.194 0.000 1.084 116 Y CA -2.135 55.887 58.100 -0.129 0.000 1.068 116 Y CB 0.746 39.209 38.460 0.004 0.000 1.294 116 Y HN 0.313 nan 8.280 nan 0.000 0.480 117 F N 2.964 122.937 119.950 0.039 0.000 2.361 117 F HA 0.293 4.820 4.527 0.001 0.000 0.364 117 F C 0.253 176.004 175.800 -0.081 0.000 1.120 117 F CA -0.766 57.186 58.000 -0.079 0.000 1.102 117 F CB 0.527 39.542 39.000 0.025 0.000 1.183 117 F HN 0.658 nan 8.300 nan 0.000 0.476 118 D N 0.720 121.093 120.400 -0.045 0.000 2.380 118 D HA -0.053 4.587 4.640 0.000 0.000 0.254 118 D C 0.823 177.056 176.300 -0.111 0.000 1.288 118 D CA -0.162 53.813 54.000 -0.042 0.000 1.008 118 D CB 0.513 41.265 40.800 -0.080 0.000 1.099 118 D HN 0.376 nan 8.370 nan 0.000 0.537 119 D N -1.648 118.647 120.400 -0.175 0.000 2.310 119 D HA -0.060 4.580 4.640 0.000 0.000 0.212 119 D C 0.690 176.916 176.300 -0.123 0.000 0.965 119 D CA 0.663 54.541 54.000 -0.204 0.000 0.879 119 D CB -0.052 40.629 40.800 -0.199 0.000 0.921 119 D HN 0.333 nan 8.370 nan 0.000 0.510 120 S N -0.882 114.766 115.700 -0.086 0.000 2.583 120 S HA 0.138 4.608 4.470 0.000 0.000 0.239 120 S C 0.762 175.336 174.600 -0.042 0.000 0.966 120 S CA -0.118 58.045 58.200 -0.061 0.000 0.973 120 S CB 0.626 63.796 63.200 -0.051 0.000 0.794 120 S HN 0.001 nan 8.310 nan 0.000 0.463 121 S N 1.848 117.526 115.700 -0.036 0.000 3.380 121 S HA -0.142 4.328 4.470 0.000 0.000 0.300 121 S C -0.028 174.631 174.600 0.098 0.000 1.255 121 S CA 0.228 58.442 58.200 0.024 0.000 0.963 121 S CB -1.342 61.842 63.200 -0.028 0.000 1.106 121 S HN 0.708 nan 8.310 nan 0.000 0.629 122 N N 1.122 119.836 118.700 0.023 0.000 2.492 122 N HA 0.211 4.952 4.740 0.000 0.000 0.262 122 N C -0.129 175.335 175.510 -0.078 0.000 1.202 122 N CA 0.039 53.075 53.050 -0.022 0.000 0.926 122 N CB 0.698 39.137 38.487 -0.079 0.000 1.078 122 N HN 0.137 nan 8.380 nan 0.000 0.454 123 V N 3.671 123.509 119.914 -0.127 0.000 2.368 123 V HA 0.300 4.420 4.120 0.000 0.000 0.266 123 V C 0.474 176.386 176.094 -0.303 0.000 1.045 123 V CA -0.602 61.520 62.300 -0.296 0.000 0.899 123 V CB -0.110 31.559 31.823 -0.257 0.000 1.006 123 V HN 0.556 nan 8.190 nan 0.000 0.470 124 I N 4.497 124.790 120.570 -0.462 0.000 2.646 124 I HA 0.711 4.881 4.170 0.000 0.000 0.299 124 I C -1.195 174.756 176.117 -0.276 0.000 1.036 124 I CA -0.881 60.187 61.300 -0.387 0.000 1.074 124 I CB 1.934 39.673 38.000 -0.434 0.000 1.258 124 I HN 0.400 nan 8.210 nan 0.000 0.430 125 L N 6.006 127.146 121.223 -0.138 0.000 2.265 125 L HA 0.565 4.905 4.340 0.000 0.000 0.289 125 L C -0.630 176.221 176.870 -0.031 0.000 1.033 125 L CA 0.027 54.833 54.840 -0.056 0.000 0.814 125 L CB 0.494 42.521 42.059 -0.053 0.000 1.203 125 L HN 0.634 nan 8.230 nan 0.000 0.423 126 K N 4.761 125.166 120.400 0.009 0.000 2.292 126 K HA 0.327 4.647 4.320 0.000 0.000 0.257 126 K C -0.941 175.510 176.600 -0.248 0.000 0.940 126 K CA -0.756 55.460 56.287 -0.118 0.000 0.811 126 K CB 1.798 34.250 32.500 -0.080 0.000 1.120 126 K HN 0.538 nan 8.250 nan 0.000 0.428 127 K N 3.360 123.594 120.400 -0.277 0.000 2.201 127 K HA 0.204 4.524 4.320 0.000 0.000 0.278 127 K C -1.304 175.074 176.600 -0.370 0.000 1.027 127 K CA -0.394 55.759 56.287 -0.223 0.000 0.909 127 K CB 0.570 32.999 32.500 -0.118 0.000 1.062 127 K HN 0.400 nan 8.250 nan 0.000 0.465 128 Y N 3.342 123.607 120.300 -0.058 0.000 2.328 128 Y HA 0.319 4.869 4.550 0.000 0.000 0.333 128 Y C 0.434 176.314 175.900 -0.034 0.000 0.958 128 Y CA -0.762 57.300 58.100 -0.064 0.000 1.167 128 Y CB 1.291 39.693 38.460 -0.097 0.000 1.151 128 Y HN 0.372 nan 8.280 nan 0.000 0.470 129 R N 1.978 122.543 120.500 0.109 0.000 2.560 129 R HA 0.187 4.527 4.340 0.000 0.000 0.270 129 R C -0.050 176.303 176.300 0.089 0.000 1.074 129 R CA -0.433 55.710 56.100 0.071 0.000 1.140 129 R CB 0.508 30.832 30.300 0.039 0.000 1.073 129 R HN 0.792 nan 8.270 nan 0.000 0.527 130 N N 1.184 119.928 118.700 0.073 0.000 2.714 130 N HA -0.173 4.567 4.740 0.000 0.000 0.253 130 N C 0.206 175.779 175.510 0.106 0.000 1.024 130 N CA 0.723 53.820 53.050 0.077 0.000 0.726 130 N CB -0.324 38.201 38.487 0.063 0.000 0.908 130 N HN 0.523 nan 8.380 nan 0.000 0.542 131 M N -1.340 118.335 119.600 0.124 0.000 2.379 131 M HA 0.171 4.651 4.480 0.000 0.000 0.265 131 M C 0.202 176.666 176.300 0.275 0.000 1.095 131 M CA 0.530 55.931 55.300 0.168 0.000 1.075 131 M CB 0.748 33.385 32.600 0.063 0.000 1.443 131 M HN -0.074 nan 8.290 nan 0.000 0.519 132 V N 1.214 121.261 119.914 0.223 0.000 2.540 132 V HA 0.367 4.487 4.120 0.000 0.000 0.302 132 V C -0.046 176.155 176.094 0.178 0.000 1.035 132 V CA -1.038 61.428 62.300 0.275 0.000 0.873 132 V CB 2.420 34.394 31.823 0.252 0.000 0.992 132 V HN -0.136 nan 8.190 nan 0.000 0.428 133 V N 5.188 125.218 119.914 0.194 0.000 2.427 133 V HA 0.255 4.375 4.120 0.000 0.000 0.268 133 V C 1.138 177.198 176.094 -0.056 0.000 1.046 133 V CA -0.120 62.228 62.300 0.080 0.000 0.970 133 V CB 0.974 32.855 31.823 0.097 0.000 1.001 133 V HN 0.881 nan 8.190 nan 0.000 0.476 134 R N 3.596 124.042 120.500 -0.090 0.000 2.206 134 R HA 0.510 4.850 4.340 0.000 0.000 0.198 134 R C 0.336 176.533 176.300 -0.172 0.000 0.986 134 R CA 0.973 56.974 56.100 -0.165 0.000 1.029 134 R CB 0.457 30.700 30.300 -0.095 0.000 0.966 134 R HN 0.835 nan 8.270 nan 0.000 0.487 135 A N -1.499 121.239 122.820 -0.138 0.000 2.604 135 A HA 0.618 4.939 4.320 0.000 0.000 0.295 135 A C -1.248 176.244 177.584 -0.153 0.000 1.067 135 A CA -0.798 51.147 52.037 -0.154 0.000 0.683 135 A CB 0.852 19.771 19.000 -0.135 0.000 1.281 135 A HN 0.173 nan 8.150 nan 0.000 0.407 136 c N -0.310 118.179 118.600 -0.184 0.000 2.771 136 c HA 1.069 5.639 4.570 0.000 0.000 0.333 136 c C 0.770 174.746 174.090 -0.190 0.000 1.267 136 c CA 0.191 56.417 56.329 -0.171 0.000 1.721 136 c CB 1.681 44.109 42.510 -0.138 0.000 2.222 136 c HN 1.677 nan 8.230 nan 0.000 0.485 137 G N -0.771 107.938 108.800 -0.153 0.000 2.559 137 G HA2 0.524 4.485 3.960 0.000 0.000 0.291 137 G HA3 0.524 4.485 3.960 0.000 0.000 0.291 137 G C -1.752 173.183 174.900 0.057 0.000 1.424 137 G CA -0.297 44.779 45.100 -0.041 0.000 0.786 137 G HN 0.782 nan 8.290 nan 0.000 0.485 138 c N 1.804 120.486 118.600 0.136 0.000 2.168 138 c HA 0.578 5.148 4.570 0.000 0.000 0.333 138 c C 0.623 174.824 174.090 0.184 0.000 1.106 138 c CA -0.411 55.985 56.329 0.111 0.000 1.574 138 c CB -2.078 40.455 42.510 0.037 0.000 2.055 138 c HN 0.631 nan 8.230 nan 0.000 0.473 139 H N 0.000 119.068 119.070 -0.003 0.000 2.539 139 H HA 0.000 4.556 4.556 0.000 0.000 0.296 139 H CA 0.000 56.053 56.048 0.008 0.000 1.023 139 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 139 H HN 0.000 nan 8.280 nan 0.000 0.496