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 3lhn_1_A DATA FIRST_RESID 43 DATA SEQUENCE LGDTSQNALD WPGVYEGVLP CASCEGIQTT LTLQADNSFE LKSIYLGKDE DATA SEQUENCE SIFKVAGKFD WDSNGSKITL SDGSKYLVGE NQLLXLDTEG NRITGGLAEH DATA SEQUENCE YILKKKG 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 43 L HA 0.000 nan 4.340 nan 0.000 0.249 43 L C 0.000 176.864 176.870 -0.011 0.000 1.165 43 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 43 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 44 G N 0.140 108.930 108.800 -0.017 0.000 2.364 44 G HA2 0.491 4.450 3.960 -0.002 0.000 0.267 44 G HA3 0.491 4.450 3.960 -0.002 0.000 0.267 44 G C -0.192 174.699 174.900 -0.014 0.000 1.233 44 G CA 0.527 45.617 45.100 -0.018 0.000 0.885 44 G HN 1.070 nan 8.290 nan 0.000 0.490 45 D N 2.010 122.406 120.400 -0.006 0.000 2.517 45 D HA 0.286 4.924 4.640 -0.002 0.000 0.220 45 D C 0.678 176.981 176.300 0.004 0.000 1.158 45 D CA -0.209 53.792 54.000 0.002 0.000 0.992 45 D CB -0.038 40.765 40.800 0.006 0.000 1.058 45 D HN 0.400 nan 8.370 nan 0.000 0.516 46 T N -1.505 113.048 114.554 -0.002 0.000 2.916 46 T HA 0.348 4.696 4.350 -0.002 0.000 0.292 46 T C 1.276 175.985 174.700 0.016 0.000 1.064 46 T CA -0.694 61.405 62.100 -0.002 0.000 1.011 46 T CB 1.521 70.364 68.868 -0.042 0.000 1.152 46 T HN -0.079 nan 8.240 nan 0.000 0.510 47 S N 0.162 115.888 115.700 0.043 0.000 2.382 47 S HA -0.173 4.296 4.470 -0.002 0.000 0.228 47 S C 1.961 176.615 174.600 0.089 0.000 1.027 47 S CA 1.502 59.758 58.200 0.094 0.000 0.991 47 S CB -0.537 62.745 63.200 0.137 0.000 0.823 47 S HN 0.841 nan 8.310 nan 0.000 0.469 48 Q N 1.074 120.796 119.800 -0.131 0.000 2.152 48 Q HA -0.174 4.165 4.340 -0.002 0.000 0.206 48 Q C 1.201 177.215 176.000 0.024 0.000 0.985 48 Q CA 1.386 56.911 55.803 -0.463 0.000 0.863 48 Q CB -0.064 27.988 28.738 -1.143 0.000 0.904 48 Q HN 0.410 nan 8.270 nan 0.000 0.422 49 N N -0.802 117.895 118.700 -0.005 0.000 2.405 49 N HA 0.051 4.789 4.740 -0.002 0.000 0.175 49 N C 1.000 176.555 175.510 0.075 0.000 1.051 49 N CA 0.931 54.004 53.050 0.038 0.000 0.899 49 N CB 0.198 38.679 38.487 -0.011 0.000 1.000 49 N HN 0.288 nan 8.380 nan 0.000 0.451 50 A N 0.366 123.244 122.820 0.097 0.000 1.984 50 A HA 0.247 4.565 4.320 -0.002 0.000 0.214 50 A C 0.896 178.554 177.584 0.124 0.000 1.173 50 A CA 0.270 52.361 52.037 0.091 0.000 0.673 50 A CB 0.037 19.086 19.000 0.080 0.000 0.830 50 A HN 0.091 nan 8.150 nan 0.000 0.453 51 L N 0.118 121.473 121.223 0.220 0.000 2.343 51 L HA 0.313 4.652 4.340 -0.002 0.000 0.275 51 L C -0.483 176.500 176.870 0.187 0.000 1.056 51 L CA -0.731 54.259 54.840 0.250 0.000 0.804 51 L CB 1.276 43.563 42.059 0.380 0.000 1.203 51 L HN 0.107 nan 8.230 nan 0.000 0.440 52 D N 1.968 122.426 120.400 0.098 0.000 2.619 52 D HA 0.012 4.651 4.640 -0.002 0.000 0.224 52 D C 0.868 177.202 176.300 0.057 0.000 1.133 52 D CA -0.280 53.703 54.000 -0.029 0.000 1.017 52 D CB 0.271 41.056 40.800 -0.026 0.000 1.077 52 D HN 0.448 nan 8.370 nan 0.000 0.503 53 W N 0.619 122.034 121.300 0.193 0.000 2.576 53 W HA 0.231 4.891 4.660 0.001 0.000 0.270 53 W C -1.790 174.921 176.519 0.320 0.000 1.255 53 W CA -0.450 57.072 57.345 0.295 0.000 1.314 53 W CB -2.042 27.619 29.460 0.335 0.000 1.101 53 W HN 0.199 nan 8.180 nan 0.000 0.595 54 P HA 0.304 nan 4.420 nan 0.000 0.264 54 P C 0.478 177.825 177.300 0.079 0.000 1.193 54 P CA 1.695 64.789 63.100 -0.010 0.000 0.763 54 P CB 0.829 32.340 31.700 -0.315 0.000 0.810 55 G N 0.746 109.640 108.800 0.155 0.000 2.352 55 G HA2 0.260 4.219 3.960 -0.002 0.000 0.283 55 G HA3 0.260 4.219 3.960 -0.002 0.000 0.283 55 G C -1.850 173.024 174.900 -0.044 0.000 1.308 55 G CA -0.667 44.419 45.100 -0.025 0.000 0.892 55 G HN 0.355 nan 8.290 nan 0.000 0.504 56 V N 0.594 120.354 119.914 -0.256 0.000 2.417 56 V HA 0.702 4.821 4.120 -0.002 0.000 0.291 56 V C -1.120 174.756 176.094 -0.363 0.000 1.024 56 V CA -0.568 61.636 62.300 -0.159 0.000 0.861 56 V CB 1.014 32.787 31.823 -0.084 0.000 0.985 56 V HN 0.621 nan 8.190 nan 0.000 0.436 57 Y N 2.203 122.486 120.300 -0.030 0.000 2.425 57 Y HA 0.672 5.221 4.550 -0.003 0.000 0.344 57 Y C 0.217 176.088 175.900 -0.047 0.000 0.969 57 Y CA -0.777 57.295 58.100 -0.046 0.000 1.052 57 Y CB 2.032 40.437 38.460 -0.092 0.000 1.215 57 Y HN 0.592 nan 8.280 nan 0.000 0.451 58 E N 1.007 121.265 120.200 0.097 0.000 2.317 58 E HA 0.798 5.146 4.350 -0.002 0.000 0.270 58 E C -0.621 175.997 176.600 0.030 0.000 0.885 58 E CA -1.021 55.404 56.400 0.042 0.000 0.760 58 E CB 2.937 32.643 29.700 0.010 0.000 1.227 58 E HN 0.841 nan 8.360 nan 0.000 0.434 59 G N -0.052 108.752 108.800 0.006 0.000 2.495 59 G HA2 0.425 4.383 3.960 -0.002 0.000 0.294 59 G HA3 0.425 4.383 3.960 -0.002 0.000 0.294 59 G C -1.680 173.194 174.900 -0.043 0.000 1.397 59 G CA -0.543 44.546 45.100 -0.018 0.000 0.790 59 G HN 0.280 nan 8.290 nan 0.000 0.486 60 V N 1.236 121.110 119.914 -0.066 0.000 2.325 60 V HA 0.450 4.568 4.120 -0.002 0.000 0.280 60 V C 0.165 176.201 176.094 -0.097 0.000 1.016 60 V CA -0.441 61.812 62.300 -0.079 0.000 0.818 60 V CB 0.731 32.516 31.823 -0.065 0.000 1.019 60 V HN 0.572 nan 8.190 nan 0.000 0.434 61 L N 6.185 127.333 121.223 -0.126 0.000 2.421 61 L HA 0.491 4.830 4.340 -0.002 0.000 0.263 61 L C -2.196 174.565 176.870 -0.181 0.000 1.122 61 L CA -1.813 52.916 54.840 -0.186 0.000 0.804 61 L CB 1.331 43.305 42.059 -0.142 0.000 1.150 61 L HN 0.358 nan 8.230 nan 0.000 0.457 62 P HA 0.015 nan 4.420 nan 0.000 0.271 62 P C -1.096 176.159 177.300 -0.076 0.000 1.218 62 P CA -0.376 62.626 63.100 -0.163 0.000 0.780 62 P CB 0.643 32.218 31.700 -0.208 0.000 0.901 63 C N 2.856 122.136 119.300 -0.035 0.000 2.379 63 C HA 0.640 5.099 4.460 -0.002 0.000 0.323 63 C C 1.810 176.822 174.990 0.037 0.000 1.262 63 C CA -0.044 58.988 59.018 0.024 0.000 1.581 63 C CB -0.011 27.758 27.740 0.048 0.000 2.221 63 C HN 0.757 nan 8.230 nan 0.000 0.497 64 A N 3.451 126.303 122.820 0.053 0.000 1.940 64 A HA -0.029 4.290 4.320 -0.002 0.000 0.219 64 A C 1.442 179.042 177.584 0.028 0.000 1.176 64 A CA 2.150 54.207 52.037 0.033 0.000 0.631 64 A CB -0.320 18.697 19.000 0.028 0.000 0.814 64 A HN 1.713 nan 8.150 nan 0.000 0.446 65 S N -2.654 113.071 115.700 0.042 0.000 2.828 65 S HA 0.461 4.929 4.470 -0.002 0.000 0.240 65 S C -0.351 174.277 174.600 0.047 0.000 0.912 65 S CA -0.214 58.006 58.200 0.032 0.000 1.100 65 S CB -0.717 62.494 63.200 0.019 0.000 1.271 65 S HN 1.509 nan 8.310 nan 0.000 0.476 66 C N -1.080 118.255 119.300 0.058 0.000 3.284 66 C HA 0.650 5.109 4.460 -0.002 0.000 0.348 66 C C 1.294 176.312 174.990 0.046 0.000 1.448 66 C CA -0.169 58.890 59.018 0.069 0.000 1.223 66 C CB 0.801 28.619 27.740 0.129 0.000 1.588 66 C HN 0.565 nan 8.230 nan 0.000 0.451 67 E N 1.169 121.393 120.200 0.041 0.000 2.077 67 E HA 0.301 4.650 4.350 -0.002 0.000 0.193 67 E C 0.840 177.442 176.600 0.002 0.000 0.989 67 E CA 1.878 58.290 56.400 0.019 0.000 0.800 67 E CB -0.124 29.588 29.700 0.021 0.000 0.746 67 E HN 1.484 nan 8.360 nan 0.000 0.452 68 G N -0.739 108.056 108.800 -0.008 0.000 2.316 68 G HA2 0.346 4.305 3.960 -0.002 0.000 0.296 68 G HA3 0.346 4.305 3.960 -0.002 0.000 0.296 68 G C -1.534 173.292 174.900 -0.124 0.000 1.399 68 G CA -0.702 44.366 45.100 -0.053 0.000 0.833 68 G HN 0.108 nan 8.290 nan 0.000 0.565 69 I N 1.083 121.533 120.570 -0.200 0.000 2.437 69 I HA 0.307 4.475 4.170 -0.002 0.000 0.279 69 I C 0.297 176.277 176.117 -0.227 0.000 1.028 69 I CA -0.499 60.580 61.300 -0.368 0.000 1.142 69 I CB 1.823 39.496 38.000 -0.546 0.000 1.266 69 I HN 0.536 nan 8.210 nan 0.000 0.461 70 Q N 5.293 124.992 119.800 -0.168 0.000 2.286 70 Q HA 0.230 4.568 4.340 -0.002 0.000 0.265 70 Q C -0.818 175.130 176.000 -0.087 0.000 1.080 70 Q CA 0.284 56.030 55.803 -0.094 0.000 0.906 70 Q CB 0.676 29.382 28.738 -0.053 0.000 1.227 70 Q HN 0.581 nan 8.270 nan 0.000 0.409 71 T N 3.530 118.046 114.554 -0.063 0.000 2.829 71 T HA 0.440 4.788 4.350 -0.002 0.000 0.280 71 T C -0.890 173.811 174.700 0.002 0.000 0.999 71 T CA -0.530 61.548 62.100 -0.036 0.000 0.983 71 T CB 1.668 70.517 68.868 -0.032 0.000 0.968 71 T HN 0.466 nan 8.240 nan 0.000 0.446 72 T N 3.720 118.288 114.554 0.023 0.000 2.890 72 T HA 0.518 4.867 4.350 -0.002 0.000 0.295 72 T C -1.203 173.534 174.700 0.061 0.000 0.993 72 T CA -0.569 61.556 62.100 0.041 0.000 0.979 72 T CB 0.950 69.842 68.868 0.039 0.000 0.967 72 T HN 0.323 nan 8.240 nan 0.000 0.441 73 L N 3.747 125.007 121.223 0.062 0.000 2.349 73 L HA 0.668 5.007 4.340 -0.002 0.000 0.278 73 L C -0.517 176.436 176.870 0.139 0.000 0.996 73 L CA -0.030 54.842 54.840 0.052 0.000 0.825 73 L CB 1.587 43.559 42.059 -0.145 0.000 1.243 73 L HN 0.558 nan 8.230 nan 0.000 0.412 74 T N 6.525 121.180 114.554 0.169 0.000 2.770 74 T HA 0.594 4.942 4.350 -0.002 0.000 0.283 74 T C -0.301 174.559 174.700 0.266 0.000 0.988 74 T CA -0.285 61.932 62.100 0.196 0.000 0.957 74 T CB 0.680 69.633 68.868 0.142 0.000 0.930 74 T HN 0.427 nan 8.240 nan 0.000 0.443 75 L N 3.569 124.985 121.223 0.322 0.000 2.322 75 L HA 0.523 4.862 4.340 -0.002 0.000 0.281 75 L C 0.134 177.295 176.870 0.484 0.000 1.014 75 L CA -1.118 53.998 54.840 0.460 0.000 0.815 75 L CB 1.393 43.735 42.059 0.473 0.000 1.247 75 L HN 0.368 nan 8.230 nan 0.000 0.421 76 Q N 1.171 121.289 119.800 0.530 0.000 2.215 76 Q HA 0.401 4.739 4.340 -0.002 0.000 0.256 76 Q C 0.713 176.967 176.000 0.423 0.000 0.972 76 Q CA -0.429 55.582 55.803 0.347 0.000 0.889 76 Q CB 1.937 30.813 28.738 0.230 0.000 1.281 76 Q HN 0.771 nan 8.270 nan 0.000 0.456 77 A N 1.498 124.404 122.820 0.144 0.000 2.024 77 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 77 A C 1.030 178.778 177.584 0.272 0.000 1.164 77 A CA 2.010 54.097 52.037 0.084 0.000 0.643 77 A CB -0.396 18.557 19.000 -0.079 0.000 0.806 77 A HN 0.758 nan 8.150 nan 0.000 0.451 78 D N -1.585 118.928 120.400 0.189 0.000 2.324 78 D HA -0.001 4.637 4.640 -0.002 0.000 0.235 78 D C -0.026 176.315 176.300 0.068 0.000 1.095 78 D CA 0.238 54.312 54.000 0.123 0.000 0.871 78 D CB -0.704 40.140 40.800 0.073 0.000 0.906 78 D HN 0.249 nan 8.370 nan 0.000 0.522 79 N N -0.464 118.281 118.700 0.075 0.000 2.818 79 N HA -0.163 4.575 4.740 -0.002 0.000 0.250 79 N C -0.772 174.495 175.510 -0.406 0.000 1.108 79 N CA 1.045 53.774 53.050 -0.535 0.000 0.745 79 N CB -1.985 36.193 38.487 -0.514 0.000 1.104 79 N HN 0.580 nan 8.380 nan 0.000 0.557 80 S N -0.376 115.372 115.700 0.080 0.000 2.651 80 S HA 0.856 5.325 4.470 -0.002 0.000 0.291 80 S C -0.170 174.733 174.600 0.505 0.000 1.141 80 S CA -0.784 57.547 58.200 0.217 0.000 1.027 80 S CB 2.125 65.384 63.200 0.099 0.000 1.043 80 S HN 0.363 nan 8.310 nan 0.000 0.530 81 F N -1.347 118.783 119.950 0.300 0.000 2.643 81 F HA 0.816 5.342 4.527 -0.002 0.000 0.314 81 F C -1.038 174.850 175.800 0.146 0.000 1.096 81 F CA -1.037 57.113 58.000 0.250 0.000 0.953 81 F CB 1.288 40.414 39.000 0.209 0.000 1.345 81 F HN 0.613 nan 8.300 nan 0.000 0.468 82 E N 2.162 122.457 120.200 0.158 0.000 2.256 82 E HA 0.552 4.901 4.350 -0.002 0.000 0.268 82 E C -2.013 174.741 176.600 0.256 0.000 0.877 82 E CA -0.998 55.437 56.400 0.058 0.000 0.757 82 E CB 3.076 32.798 29.700 0.037 0.000 1.183 82 E HN 0.685 nan 8.360 nan 0.000 0.418 83 L N 2.652 124.037 121.223 0.271 0.000 2.362 83 L HA 0.489 4.827 4.340 -0.002 0.000 0.275 83 L C -1.288 175.693 176.870 0.184 0.000 0.998 83 L CA -0.358 54.639 54.840 0.261 0.000 0.820 83 L CB 1.426 43.698 42.059 0.354 0.000 1.270 83 L HN 0.395 nan 8.230 nan 0.000 0.415 84 K N 3.153 123.635 120.400 0.137 0.000 2.463 84 K HA 0.669 4.987 4.320 -0.002 0.000 0.255 84 K C -1.464 175.194 176.600 0.097 0.000 0.942 84 K CA -0.324 56.041 56.287 0.129 0.000 0.814 84 K CB 1.419 33.977 32.500 0.096 0.000 1.122 84 K HN 0.705 nan 8.250 nan 0.000 0.425 85 S N 5.052 120.831 115.700 0.130 0.000 2.640 85 S HA 0.451 4.919 4.470 -0.002 0.000 0.320 85 S C -0.342 174.292 174.600 0.056 0.000 1.097 85 S CA -0.688 57.514 58.200 0.003 0.000 1.092 85 S CB 0.476 63.634 63.200 -0.070 0.000 0.988 85 S HN 0.509 nan 8.310 nan 0.000 0.470 86 I N 3.643 124.196 120.570 -0.028 0.000 2.297 86 I HA 0.251 4.420 4.170 -0.002 0.000 0.291 86 I C -0.937 175.144 176.117 -0.061 0.000 1.033 86 I CA -0.624 60.706 61.300 0.051 0.000 1.253 86 I CB 0.456 38.482 38.000 0.043 0.000 1.396 86 I HN 0.569 nan 8.210 nan 0.000 0.476 87 Y N 6.828 127.166 120.300 0.064 0.000 2.539 87 Y HA 0.279 4.828 4.550 -0.003 0.000 0.352 87 Y C 0.444 176.365 175.900 0.037 0.000 1.004 87 Y CA -0.137 57.982 58.100 0.032 0.000 1.278 87 Y CB 0.276 38.759 38.460 0.039 0.000 1.136 87 Y HN 0.389 nan 8.280 nan 0.000 0.528 88 L N 3.148 124.423 121.223 0.086 0.000 2.439 88 L HA 0.720 5.058 4.340 -0.002 0.000 0.261 88 L C 0.921 177.835 176.870 0.072 0.000 1.153 88 L CA -0.008 54.868 54.840 0.060 0.000 0.808 88 L CB 0.658 42.727 42.059 0.017 0.000 1.126 88 L HN 0.861 nan 8.230 nan 0.000 0.460 89 G N 0.672 109.505 108.800 0.055 0.000 2.316 89 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.349 89 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.349 89 G C -0.071 174.855 174.900 0.043 0.000 1.274 89 G CA -0.034 45.094 45.100 0.046 0.000 1.018 89 G HN 0.602 nan 8.290 nan 0.000 0.486 90 K N -0.532 119.890 120.400 0.036 0.000 2.097 90 K HA -0.078 4.240 4.320 -0.002 0.000 0.206 90 K C 0.612 177.234 176.600 0.036 0.000 1.049 90 K CA 1.781 58.087 56.287 0.031 0.000 0.933 90 K CB -0.032 32.482 32.500 0.024 0.000 0.717 90 K HN 0.339 nan 8.250 nan 0.000 0.442 91 D N 1.434 121.860 120.400 0.044 0.000 2.772 91 D HA 0.031 4.670 4.640 -0.002 0.000 0.273 91 D C -1.103 175.239 176.300 0.070 0.000 1.233 91 D CA -0.258 53.771 54.000 0.047 0.000 0.984 91 D CB 0.168 40.992 40.800 0.040 0.000 1.000 91 D HN 0.184 nan 8.370 nan 0.000 0.514 92 E N 0.830 121.074 120.200 0.073 0.000 2.373 92 E HA 0.322 4.670 4.350 -0.002 0.000 0.267 92 E C -0.630 176.042 176.600 0.120 0.000 1.032 92 E CA -0.206 56.256 56.400 0.104 0.000 0.889 92 E CB 0.559 30.309 29.700 0.084 0.000 0.984 92 E HN 0.372 nan 8.360 nan 0.000 0.425 93 S N 3.574 119.388 115.700 0.190 0.000 2.618 93 S HA 0.637 5.105 4.470 -0.002 0.000 0.277 93 S C -0.589 174.198 174.600 0.311 0.000 1.138 93 S CA -0.971 57.352 58.200 0.205 0.000 0.844 93 S CB 1.038 64.362 63.200 0.207 0.000 1.127 93 S HN 0.471 nan 8.310 nan 0.000 0.474 94 I N 1.493 122.219 120.570 0.260 0.000 2.466 94 I HA 0.469 4.638 4.170 -0.002 0.000 0.289 94 I C -1.562 174.738 176.117 0.305 0.000 1.026 94 I CA -0.471 61.006 61.300 0.294 0.000 1.078 94 I CB 1.538 39.630 38.000 0.153 0.000 1.249 94 I HN 0.513 nan 8.210 nan 0.000 0.429 95 F N 4.886 124.942 119.950 0.176 0.000 2.450 95 F HA 0.538 5.063 4.527 -0.003 0.000 0.332 95 F C 0.065 175.937 175.800 0.119 0.000 1.093 95 F CA -0.719 57.372 58.000 0.151 0.000 1.003 95 F CB 1.765 40.902 39.000 0.229 0.000 1.151 95 F HN 0.181 nan 8.300 nan 0.000 0.474 96 K N 2.823 123.363 120.400 0.233 0.000 2.507 96 K HA 0.698 5.017 4.320 -0.002 0.000 0.252 96 K C -1.669 175.021 176.600 0.150 0.000 0.943 96 K CA -0.738 55.650 56.287 0.168 0.000 0.808 96 K CB 2.717 35.271 32.500 0.091 0.000 1.142 96 K HN 0.314 nan 8.250 nan 0.000 0.426 97 V N 1.573 121.587 119.914 0.166 0.000 2.656 97 V HA 0.737 4.856 4.120 -0.002 0.000 0.307 97 V C -0.738 175.331 176.094 -0.042 0.000 1.051 97 V CA -0.887 61.498 62.300 0.142 0.000 0.893 97 V CB 1.691 33.696 31.823 0.302 0.000 0.999 97 V HN 0.904 nan 8.190 nan 0.000 0.426 98 A N 2.774 125.484 122.820 -0.184 0.000 2.386 98 A HA 1.056 5.375 4.320 -0.002 0.000 0.311 98 A C 0.051 177.327 177.584 -0.513 0.000 1.068 98 A CA 0.107 51.883 52.037 -0.435 0.000 0.743 98 A CB 1.983 20.854 19.000 -0.215 0.000 1.258 98 A HN 1.525 nan 8.150 nan 0.000 0.429 99 G N 0.009 108.282 108.800 -0.878 0.000 2.428 99 G HA2 0.546 4.504 3.960 -0.002 0.000 0.305 99 G HA3 0.546 4.504 3.960 -0.002 0.000 0.305 99 G C -1.348 173.482 174.900 -0.116 0.000 1.260 99 G CA -0.403 44.477 45.100 -0.366 0.000 0.853 99 G HN 0.810 nan 8.290 nan 0.000 0.480 100 K N -0.869 119.677 120.400 0.244 0.000 2.281 100 K HA 0.854 5.173 4.320 -0.002 0.000 0.242 100 K C -0.970 175.914 176.600 0.472 0.000 0.971 100 K CA -0.576 55.885 56.287 0.290 0.000 0.834 100 K CB 1.560 34.119 32.500 0.098 0.000 1.181 100 K HN 0.949 nan 8.250 nan 0.000 0.435 101 F N -1.588 118.496 119.950 0.223 0.000 2.603 101 F HA 0.832 5.357 4.527 -0.003 0.000 0.317 101 F C -0.724 175.065 175.800 -0.018 0.000 1.066 101 F CA -1.155 56.856 58.000 0.020 0.000 0.941 101 F CB 1.592 40.486 39.000 -0.177 0.000 1.291 101 F HN 0.339 nan 8.300 nan 0.000 0.472 102 D N 0.721 121.179 120.400 0.098 0.000 2.457 102 D HA 0.336 4.974 4.640 -0.002 0.000 0.240 102 D C -1.595 174.723 176.300 0.030 0.000 1.041 102 D CA -0.042 53.997 54.000 0.066 0.000 0.861 102 D CB 1.664 42.505 40.800 0.068 0.000 1.394 102 D HN 0.558 nan 8.370 nan 0.000 0.473 103 W N 1.430 122.746 121.300 0.027 0.000 2.449 103 W HA 0.222 4.880 4.660 -0.004 0.000 0.331 103 W C 0.600 177.111 176.519 -0.013 0.000 1.119 103 W CA -0.687 56.656 57.345 -0.003 0.000 1.240 103 W CB 0.556 29.989 29.460 -0.045 0.000 1.251 103 W HN 0.243 nan 8.180 nan 0.000 0.576 104 D N -0.303 120.223 120.400 0.211 0.000 2.371 104 D HA -0.013 4.626 4.640 -0.002 0.000 0.242 104 D C 1.275 177.651 176.300 0.127 0.000 1.218 104 D CA 0.046 54.121 54.000 0.125 0.000 0.945 104 D CB 0.398 41.239 40.800 0.069 0.000 1.137 104 D HN 0.350 nan 8.370 nan 0.000 0.464 105 S N 0.221 115.965 115.700 0.073 0.000 2.419 105 S HA -0.200 4.269 4.470 -0.002 0.000 0.233 105 S C 1.191 175.816 174.600 0.042 0.000 1.016 105 S CA 0.556 58.786 58.200 0.050 0.000 0.974 105 S CB -0.450 62.769 63.200 0.031 0.000 0.786 105 S HN 0.481 nan 8.310 nan 0.000 0.492 106 N N 1.734 120.465 118.700 0.052 0.000 2.521 106 N HA 0.142 4.881 4.740 -0.002 0.000 0.188 106 N C 1.192 176.735 175.510 0.055 0.000 1.146 106 N CA 0.781 53.856 53.050 0.043 0.000 0.893 106 N CB -0.420 38.091 38.487 0.041 0.000 0.975 106 N HN 0.691 nan 8.380 nan 0.000 0.451 107 G N 0.229 109.084 108.800 0.093 0.000 2.273 107 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.280 107 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.280 107 G C 0.723 175.747 174.900 0.207 0.000 1.047 107 G CA 0.946 46.093 45.100 0.079 0.000 0.869 107 G HN 0.442 nan 8.290 nan 0.000 0.502 108 S N -1.457 114.406 115.700 0.271 0.000 2.727 108 S HA 0.348 4.816 4.470 -0.002 0.000 0.249 108 S C 0.893 175.566 174.600 0.122 0.000 1.079 108 S CA 1.039 59.357 58.200 0.198 0.000 0.912 108 S CB 0.354 63.610 63.200 0.093 0.000 0.861 108 S HN 0.486 nan 8.310 nan 0.000 0.484 109 K N 1.928 122.369 120.400 0.068 0.000 2.324 109 K HA 0.570 4.888 4.320 -0.002 0.000 0.253 109 K C -0.836 175.627 176.600 -0.229 0.000 0.932 109 K CA -0.663 55.567 56.287 -0.095 0.000 0.799 109 K CB 2.170 34.632 32.500 -0.063 0.000 1.154 109 K HN 0.428 nan 8.250 nan 0.000 0.425 110 I N -1.488 118.832 120.570 -0.417 0.000 2.562 110 I HA 0.522 4.691 4.170 -0.002 0.000 0.301 110 I C -0.704 175.243 176.117 -0.283 0.000 1.003 110 I CA -0.543 60.446 61.300 -0.519 0.000 1.127 110 I CB 2.218 39.630 38.000 -0.979 0.000 1.304 110 I HN 0.293 nan 8.210 nan 0.000 0.446 111 T N 6.658 121.104 114.554 -0.182 0.000 2.791 111 T HA 0.528 4.877 4.350 -0.002 0.000 0.288 111 T C 0.098 174.745 174.700 -0.089 0.000 0.999 111 T CA -0.484 61.545 62.100 -0.119 0.000 0.952 111 T CB 1.077 69.908 68.868 -0.062 0.000 0.938 111 T HN 0.402 nan 8.240 nan 0.000 0.444 112 L N 1.457 122.577 121.223 -0.171 0.000 2.479 112 L HA 0.277 4.616 4.340 -0.002 0.000 0.248 112 L C 1.929 178.786 176.870 -0.021 0.000 1.205 112 L CA -0.553 54.133 54.840 -0.257 0.000 0.817 112 L CB 0.215 41.911 42.059 -0.605 0.000 1.162 112 L HN 0.611 nan 8.230 nan 0.000 0.486 113 S N 0.460 116.259 115.700 0.165 0.000 2.387 113 S HA -0.187 4.282 4.470 -0.002 0.000 0.230 113 S C 1.200 175.889 174.600 0.149 0.000 1.035 113 S CA 1.788 60.129 58.200 0.235 0.000 1.014 113 S CB -0.372 63.058 63.200 0.384 0.000 0.836 113 S HN 0.893 nan 8.310 nan 0.000 0.466 114 D N -0.109 120.374 120.400 0.138 0.000 2.349 114 D HA 0.179 4.818 4.640 -0.002 0.000 0.224 114 D C 1.231 177.554 176.300 0.038 0.000 1.029 114 D CA 0.832 54.893 54.000 0.102 0.000 0.879 114 D CB -0.589 40.288 40.800 0.129 0.000 0.906 114 D HN 0.431 nan 8.370 nan 0.000 0.528 115 G N -0.424 108.382 108.800 0.009 0.000 2.199 115 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.254 115 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.254 115 G C 0.431 175.289 174.900 -0.069 0.000 0.982 115 G CA 0.242 45.328 45.100 -0.023 0.000 0.632 115 G HN 0.443 nan 8.290 nan 0.000 0.529 116 S N 0.692 116.341 115.700 -0.084 0.000 2.572 116 S HA 0.497 4.965 4.470 -0.002 0.000 0.279 116 S C 0.345 174.826 174.600 -0.198 0.000 1.341 116 S CA 0.274 58.384 58.200 -0.150 0.000 1.043 116 S CB 1.109 64.249 63.200 -0.101 0.000 0.887 116 S HN 0.484 nan 8.310 nan 0.000 0.516 117 K N 1.476 121.673 120.400 -0.338 0.000 2.378 117 K HA 0.526 4.845 4.320 -0.002 0.000 0.252 117 K C -1.715 174.580 176.600 -0.509 0.000 0.931 117 K CA -0.487 55.615 56.287 -0.310 0.000 0.794 117 K CB 1.667 34.025 32.500 -0.237 0.000 1.181 117 K HN 0.531 nan 8.250 nan 0.000 0.425 118 Y N 0.985 121.116 120.300 -0.283 0.000 2.492 118 Y HA 0.344 4.893 4.550 -0.001 0.000 0.346 118 Y C -0.786 174.950 175.900 -0.273 0.000 0.997 118 Y CA -1.117 56.814 58.100 -0.281 0.000 1.025 118 Y CB 1.583 39.820 38.460 -0.371 0.000 1.263 118 Y HN 0.385 nan 8.280 nan 0.000 0.454 119 L N 3.477 124.673 121.223 -0.045 0.000 2.265 119 L HA 0.600 4.939 4.340 -0.002 0.000 0.288 119 L C -1.026 175.803 176.870 -0.068 0.000 1.058 119 L CA -0.379 54.426 54.840 -0.059 0.000 0.809 119 L CB 0.643 42.681 42.059 -0.035 0.000 1.179 119 L HN 0.440 nan 8.230 nan 0.000 0.429 120 V N 6.071 125.934 119.914 -0.086 0.000 2.432 120 V HA 0.741 4.860 4.120 -0.002 0.000 0.271 120 V C 0.802 176.919 176.094 0.038 0.000 1.046 120 V CA 0.197 62.450 62.300 -0.078 0.000 0.945 120 V CB 0.333 32.109 31.823 -0.078 0.000 0.992 120 V HN 0.965 nan 8.190 nan 0.000 0.471 121 G N 3.312 112.143 108.800 0.053 0.000 3.015 121 G HA2 0.535 4.494 3.960 -0.002 0.000 0.281 121 G HA3 0.535 4.494 3.960 -0.002 0.000 0.281 121 G C -0.800 174.182 174.900 0.137 0.000 1.386 121 G CA -0.733 44.420 45.100 0.089 0.000 0.959 121 G HN 0.586 nan 8.290 nan 0.000 0.522 122 E N 1.462 121.733 120.200 0.119 0.000 2.328 122 E HA 0.042 4.391 4.350 -0.002 0.000 0.265 122 E C -0.231 176.451 176.600 0.137 0.000 1.057 122 E CA -0.067 56.408 56.400 0.125 0.000 0.916 122 E CB 0.259 30.012 29.700 0.089 0.000 0.993 122 E HN 0.425 nan 8.360 nan 0.000 0.446 123 N N 2.538 121.344 118.700 0.175 0.000 2.708 123 N HA -0.236 4.502 4.740 -0.002 0.000 0.251 123 N C -0.679 174.985 175.510 0.257 0.000 1.123 123 N CA 1.551 54.706 53.050 0.175 0.000 0.739 123 N CB -1.188 37.352 38.487 0.088 0.000 1.113 123 N HN 0.743 nan 8.380 nan 0.000 0.561 124 Q N -1.585 118.408 119.800 0.321 0.000 2.633 124 Q HA 0.679 5.018 4.340 -0.002 0.000 0.289 124 Q C -1.568 174.437 176.000 0.010 0.000 0.940 124 Q CA -1.003 54.953 55.803 0.254 0.000 0.785 124 Q CB 1.228 30.047 28.738 0.135 0.000 1.467 124 Q HN 0.124 nan 8.270 nan 0.000 0.401 125 L N 1.578 122.712 121.223 -0.148 0.000 2.346 125 L HA 0.701 5.040 4.340 -0.002 0.000 0.274 125 L C -0.932 175.961 176.870 0.039 0.000 1.007 125 L CA -1.000 53.704 54.840 -0.227 0.000 0.818 125 L CB 1.719 43.415 42.059 -0.604 0.000 1.284 125 L HN 0.689 nan 8.230 nan 0.000 0.424 129 D N -1.454 118.796 120.400 -0.251 0.000 2.433 129 D HA 0.148 4.786 4.640 -0.002 0.000 0.255 129 D C 1.076 177.277 176.300 -0.165 0.000 1.226 129 D CA 0.334 54.206 54.000 -0.214 0.000 1.015 129 D CB 0.483 41.167 40.800 -0.193 0.000 1.091 129 D HN 0.718 nan 8.370 nan 0.000 0.527 130 T N -3.111 111.365 114.554 -0.131 0.000 3.007 130 T HA -0.127 4.222 4.350 -0.002 0.000 0.270 130 T C 1.060 175.707 174.700 -0.087 0.000 1.107 130 T CA 0.976 63.015 62.100 -0.103 0.000 1.118 130 T CB -0.464 68.357 68.868 -0.078 0.000 0.889 130 T HN 0.548 nan 8.240 nan 0.000 0.506 131 E N 0.990 121.137 120.200 -0.088 0.000 2.481 131 E HA 0.287 4.636 4.350 -0.002 0.000 0.195 131 E C 1.553 178.108 176.600 -0.076 0.000 1.047 131 E CA 0.128 56.485 56.400 -0.072 0.000 0.867 131 E CB -0.214 29.447 29.700 -0.066 0.000 0.858 131 E HN 0.680 nan 8.360 nan 0.000 0.513 132 G N 1.881 110.622 108.800 -0.099 0.000 2.136 132 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.242 132 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.242 132 G C -0.133 174.709 174.900 -0.097 0.000 0.989 132 G CA -0.114 44.926 45.100 -0.101 0.000 0.682 132 G HN 0.130 nan 8.290 nan 0.000 0.522 133 N N -0.284 118.354 118.700 -0.104 0.000 2.492 133 N HA 0.532 5.271 4.740 -0.002 0.000 0.289 133 N C 0.321 175.760 175.510 -0.120 0.000 1.133 133 N CA -0.434 52.559 53.050 -0.094 0.000 0.961 133 N CB 1.164 39.601 38.487 -0.084 0.000 1.186 133 N HN 0.325 nan 8.380 nan 0.000 0.493 134 R N 1.086 121.527 120.500 -0.097 0.000 2.570 134 R HA 0.192 4.531 4.340 -0.002 0.000 0.277 134 R C 0.154 176.373 176.300 -0.134 0.000 1.039 134 R CA -0.122 55.916 56.100 -0.103 0.000 1.065 134 R CB -1.119 29.145 30.300 -0.061 0.000 0.964 134 R HN 0.517 nan 8.270 nan 0.000 0.428 135 I N 4.361 124.815 120.570 -0.193 0.000 2.416 135 I HA 0.212 4.381 4.170 -0.002 0.000 0.288 135 I C 1.323 177.360 176.117 -0.132 0.000 1.051 135 I CA 0.032 61.180 61.300 -0.253 0.000 1.375 135 I CB 1.512 39.167 38.000 -0.576 0.000 1.407 135 I HN 0.901 nan 8.210 nan 0.000 0.516 136 T N 2.352 116.849 114.554 -0.095 0.000 2.876 136 T HA 0.879 5.227 4.350 -0.002 0.000 0.277 136 T C 0.363 175.051 174.700 -0.019 0.000 0.997 136 T CA -0.074 62.003 62.100 -0.039 0.000 0.966 136 T CB 1.653 70.499 68.868 -0.036 0.000 1.312 136 T HN 1.057 nan 8.240 nan 0.000 0.598 137 G N -0.706 108.094 108.800 -0.000 0.000 2.698 137 G HA2 0.160 4.118 3.960 -0.002 0.000 0.225 137 G HA3 0.160 4.118 3.960 -0.002 0.000 0.225 137 G C 0.816 175.734 174.900 0.030 0.000 1.345 137 G CA -0.001 45.104 45.100 0.008 0.000 0.871 137 G HN 1.536 nan 8.290 nan 0.000 0.540 138 G N -0.812 108.000 108.800 0.019 0.000 2.450 138 G HA2 0.079 4.037 3.960 -0.002 0.000 0.220 138 G HA3 0.079 4.037 3.960 -0.002 0.000 0.220 138 G C 1.489 176.405 174.900 0.026 0.000 1.130 138 G CA 1.425 46.535 45.100 0.018 0.000 0.760 138 G HN 0.954 nan 8.290 nan 0.000 0.557 139 L N 0.594 121.835 121.223 0.030 0.000 2.818 139 L HA 0.343 4.681 4.340 -0.002 0.000 0.243 139 L C 2.679 179.703 176.870 0.257 0.000 1.185 139 L CA 0.064 54.900 54.840 -0.006 0.000 0.988 139 L CB 0.300 42.258 42.059 -0.169 0.000 1.292 139 L HN 0.231 nan 8.230 nan 0.000 0.519 140 A N 0.455 123.415 122.820 0.234 0.000 1.917 140 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 140 A C 2.201 179.964 177.584 0.298 0.000 1.182 140 A CA 2.215 54.407 52.037 0.258 0.000 0.633 140 A CB -0.288 18.782 19.000 0.117 0.000 0.819 140 A HN 0.383 nan 8.150 nan 0.000 0.448 141 E N -0.856 119.478 120.200 0.224 0.000 2.427 141 E HA -0.085 4.263 4.350 -0.002 0.000 0.196 141 E C 1.477 178.117 176.600 0.065 0.000 1.028 141 E CA 0.630 57.106 56.400 0.127 0.000 0.864 141 E CB -0.703 29.029 29.700 0.054 0.000 0.813 141 E HN 0.880 nan 8.360 nan 0.000 0.514 142 H N -1.475 117.555 119.070 -0.067 0.000 2.559 142 H HA -0.006 4.549 4.556 -0.002 0.000 0.273 142 H C 0.621 175.703 175.328 -0.410 0.000 1.000 142 H CA 0.777 56.674 56.048 -0.252 0.000 1.195 142 H CB 0.122 29.660 29.762 -0.373 0.000 1.368 142 H HN 0.407 nan 8.280 nan 0.000 0.592 143 Y N 0.216 120.564 120.300 0.081 0.000 2.468 143 Y HA 0.198 4.746 4.550 -0.003 0.000 0.268 143 Y C 0.769 176.689 175.900 0.033 0.000 1.177 143 Y CA -0.158 57.958 58.100 0.026 0.000 1.265 143 Y CB 0.317 38.765 38.460 -0.020 0.000 1.103 143 Y HN 0.014 nan 8.280 nan 0.000 0.522 144 I N 1.874 122.506 120.570 0.104 0.000 2.371 144 I HA 0.132 4.301 4.170 -0.002 0.000 0.290 144 I C -0.592 175.566 176.117 0.069 0.000 1.028 144 I CA -0.197 61.154 61.300 0.086 0.000 1.345 144 I CB 0.898 38.930 38.000 0.054 0.000 1.407 144 I HN -0.079 nan 8.210 nan 0.000 0.501 145 L N 7.115 128.394 121.223 0.094 0.000 2.280 145 L HA 0.451 4.789 4.340 -0.002 0.000 0.287 145 L C -0.067 176.901 176.870 0.164 0.000 1.023 145 L CA -0.626 54.272 54.840 0.096 0.000 0.819 145 L CB 1.173 43.273 42.059 0.070 0.000 1.212 145 L HN 0.528 nan 8.230 nan 0.000 0.420 146 K N 3.205 123.685 120.400 0.133 0.000 2.143 146 K HA 0.286 4.605 4.320 -0.002 0.000 0.272 146 K C -0.129 176.533 176.600 0.103 0.000 1.001 146 K CA -0.653 55.712 56.287 0.131 0.000 0.915 146 K CB 1.045 33.577 32.500 0.053 0.000 1.047 146 K HN 0.361 nan 8.250 nan 0.000 0.458 147 K N 2.824 123.243 120.400 0.031 0.000 2.527 147 K HA -0.090 4.228 4.320 -0.002 0.000 0.278 147 K C -0.036 176.474 176.600 -0.151 0.000 0.981 147 K CA 0.560 56.692 56.287 -0.258 0.000 1.009 147 K CB 0.507 32.865 32.500 -0.238 0.000 0.895 147 K HN 0.471 nan 8.250 nan 0.000 0.493 148 K N 1.318 121.607 120.400 -0.185 0.000 2.380 148 K HA 0.096 4.415 4.320 -0.002 0.000 0.267 148 K C 0.261 176.814 176.600 -0.078 0.000 0.990 148 K CA 0.839 57.065 56.287 -0.101 0.000 0.946 148 K CB 0.347 32.790 32.500 -0.095 0.000 0.937 148 K HN 0.780 nan 8.250 nan 0.000 0.491 149 G N 0.000 108.770 108.800 -0.050 0.000 5.446 149 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 149 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 149 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925