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 3b94_1_D DATA FIRST_RESID 56 DATA SEQUENCE EPcMAKFGPL PSKWQMASSE PPcVNKVSDW KLEILQNGLY LIYGQVAPNA DATA SEQUENCE XXXXXXXXEV RLYKNKDMIQ TLTNKSKIQN VGGTYELHVG DTIDLIFNSE DATA SEQUENCE HQVLKNNTYW GIILLANPQF 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 56 E HA 0.000 nan 4.350 nan 0.000 0.291 56 E C 0.000 176.604 176.600 0.006 0.000 1.382 56 E CA 0.000 56.403 56.400 0.006 0.000 0.976 56 E CB 0.000 29.706 29.700 0.010 0.000 0.812 57 P HA 0.407 nan 4.420 nan 0.000 0.271 57 P C 0.119 177.433 177.300 0.023 0.000 1.244 57 P CA -0.567 62.538 63.100 0.007 0.000 0.793 57 P CB 0.660 32.366 31.700 0.010 0.000 0.984 58 c N 2.420 121.033 118.600 0.023 0.000 2.648 58 c HA 0.514 5.085 4.570 0.000 0.000 0.415 58 c C 0.148 174.293 174.090 0.092 0.000 1.366 58 c CA 0.063 56.422 56.329 0.049 0.000 1.756 58 c CB -2.578 39.961 42.510 0.048 0.000 2.549 58 c HN 0.489 nan 8.230 nan 0.000 0.597 59 M N 5.371 125.031 119.600 0.100 0.000 2.603 59 M HA 0.779 5.259 4.480 0.000 0.000 0.275 59 M C -1.165 175.213 176.300 0.131 0.000 1.226 59 M CA -0.594 54.795 55.300 0.148 0.000 0.870 59 M CB 1.763 34.464 32.600 0.169 0.000 1.716 59 M HN 0.587 nan 8.290 nan 0.000 0.482 60 A N 1.420 124.337 122.820 0.162 0.000 2.539 60 A HA 0.886 5.206 4.320 0.000 0.000 0.296 60 A C -1.730 175.988 177.584 0.223 0.000 1.073 60 A CA -0.755 51.381 52.037 0.166 0.000 0.700 60 A CB 2.323 21.363 19.000 0.065 0.000 1.296 60 A HN 0.850 nan 8.150 nan 0.000 0.405 61 K N 1.019 121.551 120.400 0.221 0.000 2.378 61 K HA 0.597 4.917 4.320 0.000 0.000 0.252 61 K C -2.118 174.257 176.600 -0.374 0.000 0.931 61 K CA -0.468 55.811 56.287 -0.013 0.000 0.794 61 K CB 1.503 33.990 32.500 -0.022 0.000 1.181 61 K HN 0.615 nan 8.250 nan 0.000 0.425 62 F N 3.680 122.968 119.950 -1.104 0.000 2.402 62 F HA 0.549 5.076 4.527 0.000 0.000 0.355 62 F C 0.157 175.428 175.800 -0.882 0.000 1.123 62 F CA 0.660 57.689 58.000 -1.618 0.000 1.021 62 F CB 1.202 38.555 39.000 -2.744 0.000 1.160 62 F HN 0.808 nan 8.300 nan 0.000 0.451 63 G N 5.426 113.411 108.800 -1.358 0.000 2.483 63 G HA2 -0.040 3.921 3.960 0.000 0.000 0.521 63 G HA3 -0.040 3.921 3.960 0.000 0.000 0.521 63 G C -3.343 171.288 174.900 -0.449 0.000 1.278 63 G CA -1.043 43.533 45.100 -0.872 0.000 0.965 63 G HN 0.516 nan 8.290 nan 0.000 0.504 64 P HA 0.491 nan 4.420 nan 0.000 0.277 64 P C 0.611 177.798 177.300 -0.188 0.000 1.240 64 P CA -0.506 62.562 63.100 -0.054 0.000 0.798 64 P CB 0.565 32.324 31.700 0.097 0.000 0.979 65 L N 3.787 124.930 121.223 -0.133 0.000 2.543 65 L HA -0.000 4.340 4.340 0.000 0.000 0.285 65 L C -0.944 175.866 176.870 -0.100 0.000 1.236 65 L CA -0.885 53.862 54.840 -0.155 0.000 0.871 65 L CB -0.187 41.853 42.059 -0.032 0.000 1.121 65 L HN 0.363 nan 8.230 nan 0.000 0.501 66 P HA 0.033 nan 4.420 nan 0.000 0.255 66 P C 0.157 177.317 177.300 -0.234 0.000 1.248 66 P CA -0.026 62.989 63.100 -0.143 0.000 0.807 66 P CB 0.358 32.006 31.700 -0.085 0.000 1.150 67 S N 1.004 116.527 115.700 -0.295 0.000 2.546 67 S HA 0.046 4.517 4.470 0.000 0.000 0.290 67 S C 1.067 175.261 174.600 -0.678 0.000 1.290 67 S CA 0.079 58.042 58.200 -0.394 0.000 1.069 67 S CB 0.681 63.643 63.200 -0.397 0.000 0.846 67 S HN 0.068 nan 8.310 nan 0.000 0.495 68 K N 1.821 121.886 120.400 -0.557 0.000 4.047 68 K HA 0.205 4.525 4.320 0.000 0.000 0.172 68 K C -0.055 176.091 176.600 -0.756 0.000 1.146 68 K CA -0.103 55.696 56.287 -0.815 0.000 1.760 68 K CB -0.087 32.299 32.500 -0.191 0.000 2.442 68 K HN 0.585 nan 8.250 nan 0.000 0.539 69 W N 2.477 123.695 121.300 -0.136 0.000 2.338 69 W HA 0.216 4.876 4.660 0.000 0.000 0.307 69 W C -0.183 176.268 176.519 -0.113 0.000 1.167 69 W CA -0.341 56.960 57.345 -0.074 0.000 1.208 69 W CB 0.954 30.418 29.460 0.007 0.000 1.228 69 W HN 0.232 nan 8.180 nan 0.000 0.499 70 Q N 2.944 122.855 119.800 0.185 0.000 2.394 70 Q HA 0.763 5.103 4.340 0.000 0.000 0.273 70 Q C -1.009 175.064 176.000 0.122 0.000 1.089 70 Q CA -1.204 54.648 55.803 0.081 0.000 0.812 70 Q CB 2.905 31.632 28.738 -0.017 0.000 1.353 70 Q HN 0.418 nan 8.270 nan 0.000 0.438 71 M N 1.268 120.909 119.600 0.069 0.000 2.271 71 M HA 0.720 5.200 4.480 0.000 0.000 0.285 71 M C -1.958 174.365 176.300 0.037 0.000 1.059 71 M CA -0.210 55.124 55.300 0.056 0.000 0.940 71 M CB 2.210 34.826 32.600 0.026 0.000 1.636 71 M HN 0.786 nan 8.290 nan 0.000 0.460 72 A N 2.524 125.370 122.820 0.043 0.000 2.324 72 A HA 0.785 5.105 4.320 0.000 0.000 0.330 72 A C 0.159 177.758 177.584 0.025 0.000 1.165 72 A CA -0.396 51.660 52.037 0.031 0.000 0.813 72 A CB 0.818 19.838 19.000 0.035 0.000 1.197 72 A HN 1.072 nan 8.150 nan 0.000 0.484 73 S N 0.552 116.261 115.700 0.015 0.000 3.697 73 S HA -0.128 4.342 4.470 0.000 0.000 0.388 73 S C 0.799 175.406 174.600 0.011 0.000 0.941 73 S CA 0.884 59.090 58.200 0.011 0.000 1.247 73 S CB -1.427 61.780 63.200 0.012 0.000 0.904 73 S HN 1.223 nan 8.310 nan 0.000 0.518 74 S N 0.127 115.830 115.700 0.006 0.000 2.582 74 S HA 0.340 4.811 4.470 0.000 0.000 0.234 74 S C 0.117 174.716 174.600 -0.002 0.000 0.961 74 S CA -0.168 58.033 58.200 0.002 0.000 0.953 74 S CB 0.445 63.643 63.200 -0.004 0.000 0.800 74 S HN 0.720 nan 8.310 nan 0.000 0.471 75 E N 2.083 122.284 120.200 0.000 0.000 2.448 75 E HA 0.399 4.750 4.350 0.000 0.000 0.288 75 E C -3.106 173.493 176.600 -0.001 0.000 0.936 75 E CA -1.356 55.043 56.400 -0.002 0.000 0.809 75 E CB 0.631 30.329 29.700 -0.003 0.000 1.408 75 E HN -0.051 nan 8.360 nan 0.000 0.393 76 P HA 0.302 nan 4.420 nan 0.000 0.271 76 P C -2.525 174.777 177.300 0.002 0.000 1.216 76 P CA -1.075 62.024 63.100 -0.001 0.000 0.771 76 P CB 0.123 31.823 31.700 -0.000 0.000 0.864 77 P HA 0.120 nan 4.420 nan 0.000 0.281 77 P C 0.198 177.507 177.300 0.015 0.000 1.249 77 P CA -0.550 62.550 63.100 0.000 0.000 0.810 77 P CB 1.156 32.845 31.700 -0.018 0.000 1.008 78 c N 0.525 119.147 118.600 0.037 0.000 3.097 78 c HA 0.450 5.020 4.570 0.000 0.000 0.335 78 c C 0.771 174.896 174.090 0.058 0.000 1.283 78 c CA -0.084 56.300 56.329 0.092 0.000 1.778 78 c CB -0.627 41.990 42.510 0.178 0.000 2.365 78 c HN 0.457 nan 8.230 nan 0.000 0.627 79 V N 0.048 119.954 119.914 -0.012 0.000 3.040 79 V HA 0.773 4.893 4.120 0.000 0.000 0.312 79 V C -1.364 174.623 176.094 -0.179 0.000 1.115 79 V CA -0.588 61.641 62.300 -0.117 0.000 0.998 79 V CB 1.720 33.445 31.823 -0.164 0.000 1.042 79 V HN 0.423 nan 8.190 nan 0.000 0.433 80 N N 0.592 119.137 118.700 -0.258 0.000 2.308 80 N HA 0.435 5.176 4.740 0.000 0.000 0.283 80 N C -0.979 174.273 175.510 -0.431 0.000 1.105 80 N CA -0.794 52.084 53.050 -0.287 0.000 0.840 80 N CB 2.347 40.731 38.487 -0.171 0.000 1.633 80 N HN 0.977 nan 8.380 nan 0.000 0.476 81 K N 0.893 120.977 120.400 -0.526 0.000 2.401 81 K HA 0.226 4.546 4.320 0.000 0.000 0.278 81 K C 0.552 176.969 176.600 -0.305 0.000 1.018 81 K CA -0.619 55.235 56.287 -0.723 0.000 0.981 81 K CB 1.496 33.658 32.500 -0.563 0.000 0.933 81 K HN 0.301 nan 8.250 nan 0.000 0.477 82 V N 0.460 120.261 119.914 -0.189 0.000 2.922 82 V HA 0.050 4.170 4.120 0.000 0.000 0.242 82 V C 0.238 176.341 176.094 0.015 0.000 1.094 82 V CA 1.696 63.957 62.300 -0.064 0.000 1.106 82 V CB 0.172 31.966 31.823 -0.049 0.000 0.799 82 V HN 1.119 nan 8.190 nan 0.000 0.474 83 S N -1.061 114.696 115.700 0.094 0.000 2.654 83 S HA 0.284 4.755 4.470 0.000 0.000 0.267 83 S C -1.761 172.886 174.600 0.079 0.000 1.151 83 S CA -0.483 57.778 58.200 0.103 0.000 0.873 83 S CB 0.586 63.821 63.200 0.057 0.000 1.181 83 S HN 0.201 nan 8.310 nan 0.000 0.489 84 D N 0.942 121.287 120.400 -0.091 0.000 2.401 84 D HA 0.308 4.948 4.640 0.000 0.000 0.254 84 D C -0.154 175.737 176.300 -0.682 0.000 1.192 84 D CA 1.195 54.811 54.000 -0.641 0.000 0.885 84 D CB -0.458 40.198 40.800 -0.240 0.000 1.147 84 D HN 0.674 nan 8.370 nan 0.000 0.478 85 W N 0.337 120.811 121.300 -1.378 0.000 2.869 85 W HA -0.263 4.398 4.660 0.000 0.000 0.285 85 W C 0.614 177.334 176.519 0.336 0.000 1.098 85 W CA 0.160 57.297 57.345 -0.346 0.000 0.571 85 W CB -1.820 27.528 29.460 -0.186 0.000 2.131 85 W HN 0.298 nan 8.180 nan 0.000 1.367 86 K N 0.766 121.464 120.400 0.498 0.000 2.443 86 K HA 0.657 4.977 4.320 0.000 0.000 0.252 86 K C -1.311 175.478 176.600 0.316 0.000 0.933 86 K CA -1.018 55.535 56.287 0.442 0.000 0.792 86 K CB 1.501 34.118 32.500 0.195 0.000 1.185 86 K HN -0.042 nan 8.250 nan 0.000 0.425 87 L N 2.070 123.434 121.223 0.235 0.000 2.350 87 L HA 0.544 4.884 4.340 0.000 0.000 0.260 87 L C -1.425 175.400 176.870 -0.075 0.000 1.015 87 L CA -0.272 54.489 54.840 -0.133 0.000 0.821 87 L CB 2.151 44.128 42.059 -0.136 0.000 1.370 87 L HN 0.779 nan 8.230 nan 0.000 0.416 88 E N 2.552 122.647 120.200 -0.174 0.000 2.199 88 E HA 0.500 4.851 4.350 0.000 0.000 0.269 88 E C -1.324 175.186 176.600 -0.149 0.000 0.899 88 E CA -0.797 55.526 56.400 -0.127 0.000 0.772 88 E CB 1.318 30.952 29.700 -0.110 0.000 1.155 88 E HN 0.510 nan 8.360 nan 0.000 0.408 89 I N 5.790 126.280 120.570 -0.133 0.000 2.365 89 I HA 0.113 4.283 4.170 0.000 0.000 0.291 89 I C 0.674 176.745 176.117 -0.076 0.000 1.004 89 I CA -0.051 61.152 61.300 -0.163 0.000 1.311 89 I CB 1.212 39.084 38.000 -0.214 0.000 1.401 89 I HN 0.765 nan 8.210 nan 0.000 0.491 90 L N 4.111 125.313 121.223 -0.036 0.000 2.731 90 L HA 0.290 4.630 4.340 0.000 0.000 0.240 90 L C 0.446 177.340 176.870 0.040 0.000 1.120 90 L CA 0.135 54.975 54.840 -0.001 0.000 0.913 90 L CB 0.091 42.141 42.059 -0.014 0.000 1.213 90 L HN 0.519 nan 8.230 nan 0.000 0.515 91 Q N 0.717 120.572 119.800 0.092 0.000 2.340 91 Q HA 0.346 4.687 4.340 0.000 0.000 0.276 91 Q C -1.259 174.842 176.000 0.170 0.000 1.048 91 Q CA -0.487 55.381 55.803 0.109 0.000 0.832 91 Q CB 2.420 31.221 28.738 0.105 0.000 1.373 91 Q HN 0.038 nan 8.270 nan 0.000 0.409 92 N N 0.416 119.179 118.700 0.105 0.000 2.479 92 N HA 0.570 5.310 4.740 0.000 0.000 0.257 92 N C 0.154 175.689 175.510 0.042 0.000 1.232 92 N CA 0.871 53.962 53.050 0.068 0.000 0.920 92 N CB 0.941 39.453 38.487 0.041 0.000 1.105 92 N HN 0.752 nan 8.380 nan 0.000 0.444 93 G N -0.144 108.674 108.800 0.029 0.000 2.320 93 G HA2 0.181 4.141 3.960 0.000 0.000 0.296 93 G HA3 0.181 4.141 3.960 0.000 0.000 0.296 93 G C -1.810 173.019 174.900 -0.118 0.000 1.306 93 G CA -0.772 44.231 45.100 -0.162 0.000 0.836 93 G HN 0.421 nan 8.290 nan 0.000 0.517 94 L N 0.653 121.741 121.223 -0.224 0.000 2.275 94 L HA 0.696 5.036 4.340 0.000 0.000 0.288 94 L C -1.154 175.627 176.870 -0.148 0.000 1.046 94 L CA -0.687 54.107 54.840 -0.077 0.000 0.805 94 L CB 0.885 42.890 42.059 -0.090 0.000 1.193 94 L HN 0.623 nan 8.230 nan 0.000 0.426 95 Y N 4.120 124.463 120.300 0.072 0.000 2.485 95 Y HA 0.413 4.963 4.550 0.000 0.000 0.345 95 Y C -0.314 175.691 175.900 0.174 0.000 0.998 95 Y CA -0.763 57.409 58.100 0.121 0.000 1.059 95 Y CB 2.218 40.760 38.460 0.138 0.000 1.234 95 Y HN 0.423 nan 8.280 nan 0.000 0.461 96 L N 4.731 126.156 121.223 0.336 0.000 2.298 96 L HA 0.602 4.942 4.340 0.000 0.000 0.284 96 L C -1.211 175.916 176.870 0.429 0.000 1.013 96 L CA -0.517 54.510 54.840 0.312 0.000 0.824 96 L CB 0.325 42.514 42.059 0.218 0.000 1.221 96 L HN 0.498 nan 8.230 nan 0.000 0.418 97 I N 6.197 127.026 120.570 0.432 0.000 2.392 97 I HA 0.424 4.594 4.170 0.000 0.000 0.295 97 I C -0.763 175.610 176.117 0.427 0.000 0.985 97 I CA -0.734 60.822 61.300 0.428 0.000 1.221 97 I CB 1.266 39.452 38.000 0.310 0.000 1.366 97 I HN 0.714 nan 8.210 nan 0.000 0.467 98 Y N 3.615 124.118 120.300 0.339 0.000 2.644 98 Y HA 0.965 5.515 4.550 0.000 0.000 0.338 98 Y C -0.220 175.859 175.900 0.298 0.000 1.119 98 Y CA -0.771 57.484 58.100 0.258 0.000 1.060 98 Y CB 1.661 40.253 38.460 0.220 0.000 1.294 98 Y HN 0.700 nan 8.280 nan 0.000 0.472 99 G N 0.504 109.423 108.800 0.198 0.000 2.335 99 G HA2 0.430 4.390 3.960 0.000 0.000 0.291 99 G HA3 0.430 4.390 3.960 0.000 0.000 0.291 99 G C -2.312 172.497 174.900 -0.152 0.000 1.261 99 G CA -0.572 44.514 45.100 -0.024 0.000 0.871 99 G HN 1.049 nan 8.290 nan 0.000 0.491 100 Q N -0.618 118.943 119.800 -0.399 0.000 2.281 100 Q HA 0.594 4.934 4.340 0.000 0.000 0.263 100 Q C -1.965 173.932 176.000 -0.172 0.000 0.989 100 Q CA -0.722 54.912 55.803 -0.282 0.000 0.852 100 Q CB 2.475 30.953 28.738 -0.433 0.000 1.337 100 Q HN 0.630 nan 8.270 nan 0.000 0.418 101 V N 2.698 122.577 119.914 -0.059 0.000 2.370 101 V HA 0.742 4.862 4.120 0.000 0.000 0.283 101 V C -0.199 175.882 176.094 -0.022 0.000 1.023 101 V CA -0.310 61.982 62.300 -0.014 0.000 0.857 101 V CB 1.284 33.112 31.823 0.009 0.000 0.985 101 V HN 0.835 nan 8.190 nan 0.000 0.443 102 A N 8.425 131.233 122.820 -0.019 0.000 2.582 102 A HA 0.723 5.043 4.320 0.000 0.000 0.336 102 A C -2.466 175.084 177.584 -0.056 0.000 1.445 102 A CA -1.547 50.479 52.037 -0.018 0.000 0.997 102 A CB 0.171 19.181 19.000 0.016 0.000 1.148 102 A HN 0.581 nan 8.150 nan 0.000 0.514 103 P HA 0.121 nan 4.420 nan 0.000 0.278 103 P C -0.522 176.751 177.300 -0.046 0.000 1.238 103 P CA -0.427 62.631 63.100 -0.069 0.000 0.794 103 P CB 0.792 32.463 31.700 -0.049 0.000 0.955 104 N N 1.529 120.201 118.700 -0.047 0.000 2.520 104 N HA 0.243 4.983 4.740 0.000 0.000 0.273 104 N C 0.082 175.583 175.510 -0.015 0.000 1.155 104 N CA -0.589 52.447 53.050 -0.024 0.000 0.967 104 N CB 1.017 39.495 38.487 -0.015 0.000 1.092 104 N HN 0.353 nan 8.380 nan 0.000 0.457 115 V N 2.126 122.051 119.914 0.019 0.000 2.490 115 V HA 0.483 4.603 4.120 0.000 0.000 0.238 115 V C 0.631 176.685 176.094 -0.066 0.000 1.056 115 V CA 2.168 64.491 62.300 0.038 0.000 1.075 115 V CB -0.506 31.403 31.823 0.144 0.000 0.746 115 V HN 1.259 nan 8.190 nan 0.000 0.479 116 R N 0.421 120.847 120.500 -0.124 0.000 1.654 116 R HA -0.078 4.262 4.340 0.000 0.000 0.396 116 R C -0.893 175.237 176.300 -0.285 0.000 1.258 116 R CA 0.485 56.440 56.100 -0.241 0.000 1.036 116 R CB -1.396 28.771 30.300 -0.222 0.000 3.126 116 R HN 0.573 nan 8.270 nan 0.000 0.490 117 L N 4.501 125.512 121.223 -0.354 0.000 2.275 117 L HA 0.454 4.795 4.340 0.000 0.000 0.288 117 L C -0.557 176.048 176.870 -0.441 0.000 1.046 117 L CA -0.632 53.984 54.840 -0.373 0.000 0.805 117 L CB 0.856 42.698 42.059 -0.361 0.000 1.193 117 L HN 0.451 nan 8.230 nan 0.000 0.426 118 Y N 3.788 123.906 120.300 -0.303 0.000 2.377 118 Y HA 0.322 4.873 4.550 0.000 0.000 0.339 118 Y C 0.062 175.802 175.900 -0.267 0.000 1.011 118 Y CA -0.491 57.464 58.100 -0.242 0.000 1.093 118 Y CB 1.753 40.099 38.460 -0.190 0.000 1.201 118 Y HN 0.393 nan 8.280 nan 0.000 0.455 119 K N 3.751 124.104 120.400 -0.078 0.000 2.265 119 K HA 0.334 4.654 4.320 0.000 0.000 0.267 119 K C -0.158 176.438 176.600 -0.007 0.000 0.994 119 K CA -0.021 56.203 56.287 -0.105 0.000 0.860 119 K CB 0.396 32.773 32.500 -0.205 0.000 1.099 119 K HN 1.016 nan 8.250 nan 0.000 0.448 120 N N 1.744 120.435 118.700 -0.016 0.000 1.414 120 N HA -0.398 4.342 4.740 0.000 0.000 0.142 120 N C 0.410 175.913 175.510 -0.011 0.000 0.587 120 N CA 2.597 55.638 53.050 -0.016 0.000 1.068 120 N CB -0.721 37.761 38.487 -0.009 0.000 1.317 120 N HN 0.665 nan 8.380 nan 0.000 0.463 121 K N 1.059 121.464 120.400 0.008 0.000 2.498 121 K HA 0.221 4.542 4.320 0.000 0.000 0.207 121 K C -0.898 175.805 176.600 0.171 0.000 1.033 121 K CA 0.541 56.827 56.287 -0.002 0.000 1.138 121 K CB -0.221 32.257 32.500 -0.037 0.000 0.860 121 K HN 0.432 nan 8.250 nan 0.000 0.490 122 D N 0.408 120.944 120.400 0.227 0.000 2.492 122 D HA 0.391 5.031 4.640 0.000 0.000 0.248 122 D C 0.101 176.412 176.300 0.018 0.000 1.101 122 D CA -0.344 53.742 54.000 0.143 0.000 0.840 122 D CB 1.587 42.413 40.800 0.043 0.000 1.209 122 D HN 0.363 nan 8.370 nan 0.000 0.524 123 M N 2.390 121.847 119.600 -0.238 0.000 2.269 123 M HA 0.180 4.660 4.480 0.000 0.000 0.350 123 M C 1.044 177.157 176.300 -0.311 0.000 1.429 123 M CA 0.374 55.315 55.300 -0.598 0.000 1.063 123 M CB -0.989 31.288 32.600 -0.538 0.000 1.841 123 M HN 0.603 nan 8.290 nan 0.000 0.455 124 I N -0.973 119.403 120.570 -0.323 0.000 4.035 124 I HA 0.350 4.520 4.170 0.000 0.000 0.321 124 I C 0.699 176.743 176.117 -0.121 0.000 1.289 124 I CA 0.171 61.363 61.300 -0.180 0.000 1.236 124 I CB 0.303 38.148 38.000 -0.259 0.000 1.076 124 I HN 0.868 nan 8.210 nan 0.000 0.418 125 Q N 0.907 120.586 119.800 -0.202 0.000 2.426 125 Q HA 0.350 4.691 4.340 0.000 0.000 0.278 125 Q C -1.580 174.313 176.000 -0.178 0.000 1.007 125 Q CA -0.411 55.310 55.803 -0.137 0.000 0.850 125 Q CB 3.133 31.829 28.738 -0.069 0.000 1.427 125 Q HN 0.123 nan 8.270 nan 0.000 0.391 126 T N 3.044 117.526 114.554 -0.119 0.000 2.881 126 T HA 0.649 4.999 4.350 0.000 0.000 0.290 126 T C -1.338 173.321 174.700 -0.068 0.000 1.000 126 T CA -0.397 61.638 62.100 -0.110 0.000 0.978 126 T CB 0.623 69.431 68.868 -0.099 0.000 0.997 126 T HN 0.455 nan 8.240 nan 0.000 0.443 127 L N 4.596 125.784 121.223 -0.058 0.000 2.356 127 L HA 0.634 4.974 4.340 0.000 0.000 0.277 127 L C 0.328 177.183 176.870 -0.024 0.000 0.996 127 L CA -0.744 54.075 54.840 -0.034 0.000 0.822 127 L CB 2.182 44.226 42.059 -0.025 0.000 1.256 127 L HN 0.701 nan 8.230 nan 0.000 0.413 128 T N -0.279 114.263 114.554 -0.020 0.000 2.598 128 T HA 0.359 4.710 4.350 0.000 0.000 0.254 128 T C -0.320 174.372 174.700 -0.013 0.000 0.889 128 T CA -0.952 61.139 62.100 -0.014 0.000 1.091 128 T CB 1.009 69.869 68.868 -0.013 0.000 1.437 128 T HN 0.663 nan 8.240 nan 0.000 0.542 129 N N 0.193 118.887 118.700 -0.011 0.000 2.606 129 N HA -0.139 4.601 4.740 0.000 0.000 0.274 129 N C 0.287 175.790 175.510 -0.011 0.000 1.242 129 N CA 0.631 53.676 53.050 -0.009 0.000 0.648 129 N CB -0.692 37.790 38.487 -0.008 0.000 0.904 129 N HN 0.720 nan 8.380 nan 0.000 0.550 130 K N 0.100 120.493 120.400 -0.011 0.000 2.505 130 K HA 0.347 4.667 4.320 0.000 0.000 0.192 130 K C 1.944 178.537 176.600 -0.012 0.000 1.025 130 K CA 1.178 57.456 56.287 -0.014 0.000 1.086 130 K CB -0.295 32.197 32.500 -0.013 0.000 0.840 130 K HN 0.709 nan 8.250 nan 0.000 0.514 131 S N -0.088 115.607 115.700 -0.008 0.000 2.483 131 S HA 0.413 4.883 4.470 0.000 0.000 0.221 131 S C 1.313 175.910 174.600 -0.004 0.000 1.030 131 S CA 1.032 59.229 58.200 -0.005 0.000 0.925 131 S CB 0.122 63.320 63.200 -0.004 0.000 0.795 131 S HN 0.738 nan 8.310 nan 0.000 0.511 132 K N 0.930 121.328 120.400 -0.005 0.000 2.378 132 K HA 0.733 5.053 4.320 0.000 0.000 0.252 132 K C -0.565 176.033 176.600 -0.003 0.000 0.931 132 K CA -0.794 55.492 56.287 -0.002 0.000 0.794 132 K CB 0.364 32.865 32.500 0.001 0.000 1.181 132 K HN 0.334 nan 8.250 nan 0.000 0.425 133 I N 2.688 123.259 120.570 0.001 0.000 2.821 133 I HA 0.221 4.391 4.170 0.000 0.000 0.294 133 I C 1.060 177.178 176.117 0.002 0.000 1.210 133 I CA 0.949 62.250 61.300 0.002 0.000 1.430 133 I CB 0.792 38.799 38.000 0.012 0.000 1.356 133 I HN 0.874 nan 8.210 nan 0.000 0.563 134 Q N 6.186 125.983 119.800 -0.004 0.000 2.413 134 Q HA 0.414 4.754 4.340 0.000 0.000 0.276 134 Q C -0.545 175.453 176.000 -0.003 0.000 1.099 134 Q CA -0.839 54.963 55.803 -0.001 0.000 0.814 134 Q CB 1.207 29.942 28.738 -0.005 0.000 1.379 134 Q HN 0.748 nan 8.270 nan 0.000 0.436 135 N N -0.092 118.615 118.700 0.012 0.000 2.492 135 N HA 0.420 5.160 4.740 0.000 0.000 0.260 135 N C -0.072 175.452 175.510 0.023 0.000 1.215 135 N CA 0.383 53.450 53.050 0.028 0.000 0.923 135 N CB 1.049 39.568 38.487 0.053 0.000 1.092 135 N HN 0.718 nan 8.380 nan 0.000 0.448 136 V N -1.196 118.739 119.914 0.036 0.000 2.680 136 V HA 0.994 5.114 4.120 0.000 0.000 0.309 136 V C 0.451 176.598 176.094 0.089 0.000 1.052 136 V CA -0.387 61.930 62.300 0.029 0.000 0.908 136 V CB 0.987 32.794 31.823 -0.027 0.000 1.001 136 V HN 0.939 nan 8.190 nan 0.000 0.431 137 G N 1.383 110.243 108.800 0.099 0.000 2.316 137 G HA2 0.605 4.565 3.960 0.000 0.000 0.349 137 G HA3 0.605 4.565 3.960 0.000 0.000 0.349 137 G C -0.154 174.879 174.900 0.222 0.000 1.274 137 G CA -0.105 45.111 45.100 0.193 0.000 1.018 137 G HN 2.632 nan 8.290 nan 0.000 0.486 138 G N -2.625 106.323 108.800 0.247 0.000 2.327 138 G HA2 0.656 4.616 3.960 0.000 0.000 0.291 138 G HA3 0.656 4.616 3.960 0.000 0.000 0.291 138 G C -0.938 173.923 174.900 -0.064 0.000 1.290 138 G CA 0.683 45.776 45.100 -0.013 0.000 0.857 138 G HN 1.547 nan 8.290 nan 0.000 0.520 139 T N 0.511 114.830 114.554 -0.391 0.000 2.797 139 T HA 0.728 5.078 4.350 0.000 0.000 0.279 139 T C -1.394 173.030 174.700 -0.460 0.000 0.991 139 T CA -0.061 61.918 62.100 -0.202 0.000 0.979 139 T CB 1.106 69.915 68.868 -0.099 0.000 0.943 139 T HN 0.450 nan 8.240 nan 0.000 0.444 140 Y N -0.628 119.734 120.300 0.104 0.000 2.562 140 Y HA 0.546 5.096 4.550 0.000 0.000 0.345 140 Y C 0.356 176.315 175.900 0.099 0.000 1.045 140 Y CA -1.343 56.807 58.100 0.084 0.000 1.028 140 Y CB 0.960 39.460 38.460 0.065 0.000 1.297 140 Y HN 0.692 nan 8.280 nan 0.000 0.463 141 E N 3.128 123.452 120.200 0.207 0.000 2.257 141 E HA 0.582 4.932 4.350 0.000 0.000 0.278 141 E C -1.257 175.351 176.600 0.013 0.000 1.049 141 E CA -0.282 56.171 56.400 0.088 0.000 0.876 141 E CB 0.281 30.018 29.700 0.061 0.000 1.035 141 E HN 0.621 nan 8.360 nan 0.000 0.419 142 L N 2.409 123.593 121.223 -0.066 0.000 2.354 142 L HA 0.629 4.969 4.340 0.000 0.000 0.269 142 L C -0.538 176.070 176.870 -0.436 0.000 1.005 142 L CA -1.216 53.534 54.840 -0.150 0.000 0.819 142 L CB 2.207 44.188 42.059 -0.129 0.000 1.311 142 L HN 0.762 nan 8.230 nan 0.000 0.423 143 H N -0.559 118.542 119.070 0.052 0.000 2.616 143 H HA 0.361 4.917 4.556 0.000 0.000 0.353 143 H C -0.543 174.795 175.328 0.018 0.000 1.170 143 H CA -0.846 55.233 56.048 0.051 0.000 1.212 143 H CB 1.504 31.291 29.762 0.042 0.000 1.653 143 H HN 0.182 nan 8.280 nan 0.000 0.537 144 V N 1.875 121.869 119.914 0.133 0.000 2.717 144 V HA 0.010 4.130 4.120 0.000 0.000 0.302 144 V C 1.521 177.646 176.094 0.051 0.000 1.097 144 V CA 1.899 64.241 62.300 0.070 0.000 1.262 144 V CB -0.625 31.238 31.823 0.066 0.000 0.846 144 V HN 1.215 nan 8.190 nan 0.000 0.485 145 G N 3.317 112.124 108.800 0.012 0.000 2.234 145 G HA2 -0.197 3.764 3.960 0.000 0.000 0.235 145 G HA3 -0.197 3.764 3.960 0.000 0.000 0.235 145 G C -0.027 174.869 174.900 -0.006 0.000 0.997 145 G CA 0.076 45.176 45.100 0.001 0.000 0.623 145 G HN 0.693 nan 8.290 nan 0.000 0.514 146 D N 1.694 122.094 120.400 0.000 0.000 2.382 146 D HA 0.507 5.147 4.640 0.000 0.000 0.240 146 D C 0.986 177.257 176.300 -0.048 0.000 1.146 146 D CA 1.295 55.286 54.000 -0.016 0.000 0.897 146 D CB 1.149 41.941 40.800 -0.014 0.000 1.197 146 D HN 0.517 nan 8.370 nan 0.000 0.432 147 T N -1.119 113.409 114.554 -0.044 0.000 2.856 147 T HA 0.628 4.978 4.350 0.000 0.000 0.283 147 T C -0.059 174.615 174.700 -0.043 0.000 1.008 147 T CA -0.982 61.095 62.100 -0.039 0.000 0.997 147 T CB 1.164 70.014 68.868 -0.030 0.000 0.992 147 T HN 0.085 nan 8.240 nan 0.000 0.454 148 I N 2.263 122.832 120.570 -0.001 0.000 2.460 148 I HA 0.626 4.797 4.170 0.000 0.000 0.298 148 I C -0.336 175.785 176.117 0.006 0.000 0.989 148 I CA -0.444 60.814 61.300 -0.070 0.000 1.173 148 I CB 1.645 39.590 38.000 -0.091 0.000 1.338 148 I HN 0.812 nan 8.210 nan 0.000 0.456 149 D N 4.291 124.609 120.400 -0.137 0.000 2.859 149 D HA 0.439 5.079 4.640 0.000 0.000 0.223 149 D C -1.755 174.414 176.300 -0.217 0.000 1.218 149 D CA -0.399 53.579 54.000 -0.036 0.000 0.850 149 D CB 2.711 43.492 40.800 -0.033 0.000 1.656 149 D HN 0.265 nan 8.370 nan 0.000 0.484 150 L N 3.775 124.876 121.223 -0.203 0.000 2.313 150 L HA 0.634 4.974 4.340 0.000 0.000 0.283 150 L C -1.222 175.226 176.870 -0.703 0.000 1.013 150 L CA -0.333 54.240 54.840 -0.446 0.000 0.816 150 L CB 1.064 42.849 42.059 -0.456 0.000 1.236 150 L HN 0.408 nan 8.230 nan 0.000 0.419 151 I N 4.971 125.180 120.570 -0.603 0.000 2.474 151 I HA 0.408 4.578 4.170 0.000 0.000 0.294 151 I C -1.065 174.729 176.117 -0.539 0.000 1.005 151 I CA -0.351 60.621 61.300 -0.546 0.000 1.113 151 I CB 1.695 39.616 38.000 -0.132 0.000 1.289 151 I HN 0.475 nan 8.210 nan 0.000 0.436 152 F N 3.215 123.056 119.950 -0.181 0.000 2.402 152 F HA 0.278 4.805 4.527 0.000 0.000 0.355 152 F C 1.353 177.088 175.800 -0.109 0.000 1.123 152 F CA -0.558 57.333 58.000 -0.182 0.000 1.021 152 F CB 1.255 40.102 39.000 -0.255 0.000 1.160 152 F HN 0.684 nan 8.300 nan 0.000 0.451 153 N N 1.696 120.466 118.700 0.116 0.000 2.149 153 N HA -0.153 4.587 4.740 0.000 0.000 0.188 153 N C 1.340 176.879 175.510 0.047 0.000 1.019 153 N CA 2.145 55.228 53.050 0.055 0.000 0.857 153 N CB -0.185 38.324 38.487 0.037 0.000 0.997 153 N HN 0.550 nan 8.380 nan 0.000 0.426 154 S N -2.583 113.143 115.700 0.044 0.000 2.755 154 S HA 0.555 5.026 4.470 0.000 0.000 0.165 154 S C 1.709 176.275 174.600 -0.056 0.000 0.723 154 S CA 1.715 59.920 58.200 0.008 0.000 0.867 154 S CB -0.029 63.175 63.200 0.007 0.000 0.740 154 S HN 1.191 nan 8.310 nan 0.000 0.568 155 E N 0.484 120.582 120.200 -0.170 0.000 3.008 155 E HA -0.120 4.230 4.350 0.000 0.000 0.148 155 E C 0.958 177.290 176.600 -0.447 0.000 0.614 155 E CA 0.546 56.746 56.400 -0.332 0.000 2.773 155 E CB -1.961 27.532 29.700 -0.345 0.000 2.423 155 E HN 0.687 nan 8.360 nan 0.000 0.753 156 H N 0.476 119.497 119.070 -0.081 0.000 2.536 156 H HA 0.443 4.999 4.556 0.000 0.000 0.276 156 H C 2.389 177.655 175.328 -0.104 0.000 1.019 156 H CA 1.065 57.065 56.048 -0.080 0.000 1.159 156 H CB 0.292 30.030 29.762 -0.040 0.000 1.373 156 H HN 0.820 nan 8.280 nan 0.000 0.584 157 Q N 1.202 120.949 119.800 -0.089 0.000 2.389 157 Q HA 0.208 4.548 4.340 0.000 0.000 0.204 157 Q C 1.252 177.138 176.000 -0.191 0.000 0.944 157 Q CA 0.785 56.526 55.803 -0.103 0.000 0.908 157 Q CB 0.153 28.842 28.738 -0.082 0.000 1.002 157 Q HN 0.264 nan 8.270 nan 0.000 0.493 158 V N -0.049 119.659 119.914 -0.344 0.000 2.715 158 V HA 0.555 4.675 4.120 0.000 0.000 0.310 158 V C -0.597 175.356 176.094 -0.234 0.000 1.054 158 V CA -0.997 61.072 62.300 -0.385 0.000 0.928 158 V CB 1.866 33.199 31.823 -0.816 0.000 1.007 158 V HN 0.487 nan 8.190 nan 0.000 0.437 159 L N 6.421 127.567 121.223 -0.130 0.000 2.387 159 L HA 0.329 4.669 4.340 0.000 0.000 0.267 159 L C 1.468 178.337 176.870 -0.002 0.000 1.197 159 L CA -0.188 54.625 54.840 -0.046 0.000 1.070 159 L CB 0.115 42.170 42.059 -0.007 0.000 1.349 159 L HN 0.806 nan 8.230 nan 0.000 0.422 160 K N 0.762 121.165 120.400 0.005 0.000 2.366 160 K HA -0.218 4.102 4.320 0.000 0.000 0.202 160 K C 1.448 178.209 176.600 0.268 0.000 1.045 160 K CA 0.968 57.384 56.287 0.215 0.000 0.934 160 K CB 0.004 32.681 32.500 0.296 0.000 0.746 160 K HN 0.413 nan 8.250 nan 0.000 0.470 161 N N 0.797 119.581 118.700 0.139 0.000 2.512 161 N HA -0.094 4.647 4.740 0.000 0.000 0.183 161 N C 0.477 176.056 175.510 0.115 0.000 1.073 161 N CA 0.770 53.879 53.050 0.098 0.000 0.911 161 N CB 0.133 38.657 38.487 0.060 0.000 0.964 161 N HN 0.231 nan 8.380 nan 0.000 0.447 162 N N -0.966 117.821 118.700 0.144 0.000 2.305 162 N HA 0.086 4.826 4.740 0.000 0.000 0.248 162 N C -1.121 174.523 175.510 0.222 0.000 1.290 162 N CA 0.075 53.227 53.050 0.171 0.000 0.873 162 N CB 0.611 39.162 38.487 0.106 0.000 1.261 162 N HN -0.102 nan 8.380 nan 0.000 0.504 163 T N 0.647 115.379 114.554 0.296 0.000 2.861 163 T HA 0.514 4.864 4.350 0.000 0.000 0.287 163 T C -1.414 173.641 174.700 0.591 0.000 1.003 163 T CA -0.272 62.011 62.100 0.305 0.000 0.977 163 T CB 1.307 70.330 68.868 0.258 0.000 0.996 163 T HN 0.272 nan 8.240 nan 0.000 0.448 164 Y N 0.112 120.674 120.300 0.436 0.000 2.662 164 Y HA 0.714 5.264 4.550 0.000 0.000 0.334 164 Y C -2.194 173.945 175.900 0.399 0.000 1.185 164 Y CA -1.727 56.610 58.100 0.395 0.000 1.074 164 Y CB 0.910 39.436 38.460 0.110 0.000 1.330 164 Y HN 0.859 nan 8.280 nan 0.000 0.458 165 W N 1.885 123.374 121.300 0.315 0.000 3.118 165 W HA 0.889 5.549 4.660 0.000 0.000 0.328 165 W C -1.383 175.111 176.519 -0.041 0.000 1.239 165 W CA -1.146 56.228 57.345 0.048 0.000 1.176 165 W CB 1.613 31.138 29.460 0.109 0.000 1.433 165 W HN 1.248 nan 8.180 nan 0.000 0.562 166 G N 1.145 109.802 108.800 -0.238 0.000 2.600 166 G HA2 0.675 4.635 3.960 0.000 0.000 0.293 166 G HA3 0.675 4.635 3.960 0.000 0.000 0.293 166 G C -2.512 172.378 174.900 -0.017 0.000 1.408 166 G CA -0.953 43.955 45.100 -0.321 0.000 0.782 166 G HN 0.885 nan 8.290 nan 0.000 0.482 167 I N -0.268 120.475 120.570 0.288 0.000 2.787 167 I HA 0.725 4.896 4.170 0.000 0.000 0.294 167 I C -1.799 174.579 176.117 0.435 0.000 1.365 167 I CA -1.143 60.422 61.300 0.441 0.000 1.029 167 I CB 2.187 40.439 38.000 0.420 0.000 1.313 167 I HN 0.686 nan 8.210 nan 0.000 0.431 168 I N 6.763 127.592 120.570 0.431 0.000 2.647 168 I HA 0.423 4.593 4.170 0.000 0.000 0.295 168 I C -1.735 174.508 176.117 0.210 0.000 1.078 168 I CA -0.923 60.552 61.300 0.292 0.000 1.048 168 I CB 2.018 40.145 38.000 0.212 0.000 1.239 168 I HN 0.575 nan 8.210 nan 0.000 0.421 169 L N 7.626 128.876 121.223 0.045 0.000 2.325 169 L HA 0.305 4.645 4.340 0.000 0.000 0.284 169 L C 0.050 176.791 176.870 -0.215 0.000 1.089 169 L CA 0.409 55.051 54.840 -0.330 0.000 0.836 169 L CB 0.612 42.473 42.059 -0.330 0.000 1.184 169 L HN 0.746 nan 8.230 nan 0.000 0.444 170 L N 4.764 125.854 121.223 -0.222 0.000 2.127 170 L HA 0.365 4.705 4.340 0.000 0.000 0.203 170 L C 0.853 177.632 176.870 -0.151 0.000 1.080 170 L CA 0.733 55.500 54.840 -0.122 0.000 0.768 170 L CB -0.368 41.648 42.059 -0.072 0.000 0.924 170 L HN 0.796 nan 8.230 nan 0.000 0.444 171 A N -0.416 122.272 122.820 -0.219 0.000 2.597 171 A HA 0.537 4.857 4.320 0.000 0.000 0.292 171 A C -1.601 175.840 177.584 -0.239 0.000 1.057 171 A CA -0.760 51.164 52.037 -0.187 0.000 0.674 171 A CB 0.964 19.880 19.000 -0.140 0.000 1.278 171 A HN 0.142 nan 8.150 nan 0.000 0.416 172 N N 2.555 121.130 118.700 -0.209 0.000 2.626 172 N HA 0.457 5.197 4.740 0.000 0.000 0.249 172 N C -2.678 172.664 175.510 -0.279 0.000 1.021 172 N CA -0.796 52.115 53.050 -0.231 0.000 0.886 172 N CB 1.265 39.651 38.487 -0.169 0.000 1.149 172 N HN 0.620 nan 8.380 nan 0.000 0.517 173 P HA 0.175 nan 4.420 nan 0.000 0.277 173 P C 0.837 177.750 177.300 -0.645 0.000 1.276 173 P CA -0.171 62.539 63.100 -0.651 0.000 0.788 173 P CB 0.617 31.541 31.700 -1.294 0.000 1.114 174 Q N -0.679 118.901 119.800 -0.367 0.000 2.515 174 Q HA 0.138 4.478 4.340 0.000 0.000 0.212 174 Q C 0.723 176.820 176.000 0.162 0.000 0.970 174 Q CA 0.837 56.650 55.803 0.017 0.000 0.941 174 Q CB -1.223 27.630 28.738 0.191 0.000 0.998 174 Q HN 0.570 nan 8.270 nan 0.000 0.518 175 F N 0.000 119.974 119.950 0.040 0.000 2.286 175 F HA 0.000 4.527 4.527 0.000 0.000 0.279 175 F CA 0.000 58.037 58.000 0.061 0.000 1.383 175 F CB 0.000 39.029 39.000 0.049 0.000 1.145 175 F HN 0.000 nan 8.300 nan 0.000 0.574