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 2dyn_1_A DATA FIRST_RESID 10 DATA SEQUENCE ILVIRKGWLT INNIGIMKGG SKEYWFVLTA ENLSWYKDDE EKEKKYMLSV DATA SEQUENCE DNLKLRDVEK GFMSSKHIFA LFNTEQRNVY KDYRQLELAC ETQEEVDSWK DATA SEQUENCE ASFLRAGVYP E 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.113 176.117 -0.007 0.000 1.063 10 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 10 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 11 L N 2.630 123.845 121.223 -0.012 0.000 2.380 11 L HA 0.340 4.687 4.340 0.012 0.000 0.273 11 L C -0.092 176.765 176.870 -0.023 0.000 1.138 11 L CA 0.155 54.984 54.840 -0.018 0.000 0.832 11 L CB 1.399 43.445 42.059 -0.022 0.000 1.124 11 L HN -0.060 nan 8.230 nan 0.000 0.454 12 V N 6.876 126.775 119.914 -0.025 0.000 2.455 12 V HA 0.074 4.201 4.120 0.012 0.000 0.273 12 V C 1.288 177.345 176.094 -0.062 0.000 1.045 12 V CA 0.162 62.441 62.300 -0.034 0.000 0.976 12 V CB 0.856 32.664 31.823 -0.025 0.000 0.993 12 V HN 0.746 nan 8.190 nan 0.000 0.475 13 I N 3.712 124.232 120.570 -0.083 0.000 2.333 13 I HA 0.112 4.290 4.170 0.012 0.000 0.246 13 I C 1.213 177.212 176.117 -0.197 0.000 1.106 13 I CA 0.901 62.122 61.300 -0.131 0.000 1.411 13 I CB 0.090 38.003 38.000 -0.145 0.000 1.082 13 I HN 0.585 nan 8.210 nan 0.000 0.420 14 R N 0.454 120.828 120.500 -0.211 0.000 2.687 14 R HA 0.386 4.733 4.340 0.012 0.000 0.265 14 R C -1.770 174.394 176.300 -0.227 0.000 1.048 14 R CA -0.669 55.248 56.100 -0.306 0.000 0.884 14 R CB 1.731 31.662 30.300 -0.615 0.000 1.258 14 R HN -0.135 nan 8.270 nan 0.000 0.469 15 K N 0.911 121.152 120.400 -0.266 0.000 2.468 15 K HA 0.676 5.003 4.320 0.012 0.000 0.252 15 K C -1.200 175.081 176.600 -0.532 0.000 0.932 15 K CA -0.811 55.210 56.287 -0.444 0.000 0.794 15 K CB 2.436 34.725 32.500 -0.350 0.000 1.241 15 K HN 0.805 nan 8.250 nan 0.000 0.428 16 G N 1.544 109.894 108.800 -0.751 0.000 2.489 16 G HA2 0.302 4.269 3.960 0.012 0.000 0.291 16 G HA3 0.302 4.269 3.960 0.012 0.000 0.291 16 G C -2.118 172.745 174.900 -0.060 0.000 1.487 16 G CA -1.017 43.944 45.100 -0.231 0.000 0.795 16 G HN 0.404 nan 8.290 nan 0.000 0.513 17 W N -0.028 121.483 121.300 0.351 0.000 2.261 17 W HA 0.717 5.383 4.660 0.010 0.000 0.323 17 W C 0.408 177.032 176.519 0.175 0.000 1.243 17 W CA -0.283 57.289 57.345 0.379 0.000 1.210 17 W CB 1.157 30.844 29.460 0.377 0.000 1.149 17 W HN 0.284 nan 8.180 nan 0.000 0.562 18 L N 1.818 123.268 121.223 0.378 0.000 2.424 18 L HA 0.469 4.817 4.340 0.012 0.000 0.258 18 L C -0.383 176.558 176.870 0.118 0.000 0.995 18 L CA -0.920 53.908 54.840 -0.019 0.000 0.821 18 L CB 2.598 44.235 42.059 -0.703 0.000 1.383 18 L HN 0.170 nan 8.230 nan 0.000 0.410 19 T N 2.720 117.261 114.554 -0.022 0.000 2.767 19 T HA 0.510 4.868 4.350 0.012 0.000 0.284 19 T C 0.002 174.658 174.700 -0.073 0.000 0.973 19 T CA -0.261 61.845 62.100 0.011 0.000 0.996 19 T CB 0.738 69.600 68.868 -0.011 0.000 0.927 19 T HN 0.237 nan 8.240 nan 0.000 0.456 20 I N 4.040 124.626 120.570 0.025 0.000 2.347 20 I HA 0.129 4.307 4.170 0.012 0.000 0.294 20 I C 1.688 177.763 176.117 -0.070 0.000 1.090 20 I CA -0.199 61.055 61.300 -0.077 0.000 1.314 20 I CB 0.341 38.333 38.000 -0.013 0.000 1.423 20 I HN 0.725 nan 8.210 nan 0.000 0.503 21 N N 5.516 124.137 118.700 -0.132 0.000 2.494 21 N HA -0.080 4.667 4.740 0.012 0.000 0.182 21 N C 0.486 175.954 175.510 -0.069 0.000 1.076 21 N CA 0.510 53.505 53.050 -0.090 0.000 0.908 21 N CB 0.291 38.715 38.487 -0.107 0.000 0.967 21 N HN 0.673 nan 8.380 nan 0.000 0.449 22 N N 0.888 119.525 118.700 -0.106 0.000 2.598 22 N HA 0.083 4.830 4.740 0.012 0.000 0.309 22 N C -0.810 174.660 175.510 -0.067 0.000 1.645 22 N CA -0.324 52.683 53.050 -0.071 0.000 0.936 22 N CB -0.046 38.397 38.487 -0.072 0.000 1.323 22 N HN -0.027 nan 8.380 nan 0.000 0.497 23 I N 0.868 121.438 120.570 0.001 0.000 2.428 23 I HA 0.305 4.483 4.170 0.012 0.000 0.289 23 I C 1.228 177.450 176.117 0.176 0.000 1.019 23 I CA -0.536 60.825 61.300 0.101 0.000 1.351 23 I CB 0.885 38.973 38.000 0.148 0.000 1.412 23 I HN 0.183 nan 8.210 nan 0.000 0.513 24 G N 5.478 114.438 108.800 0.267 0.000 2.380 24 G HA2 0.259 4.227 3.960 0.012 0.000 0.242 24 G HA3 0.259 4.227 3.960 0.012 0.000 0.242 24 G C 1.012 175.983 174.900 0.118 0.000 1.298 24 G CA -0.355 44.847 45.100 0.171 0.000 0.878 24 G HN 0.562 nan 8.290 nan 0.000 0.542 25 I N 2.508 123.127 120.570 0.082 0.000 2.315 25 I HA -0.245 3.932 4.170 0.012 0.000 0.251 25 I C 2.801 178.955 176.117 0.061 0.000 1.125 25 I CA 1.057 62.395 61.300 0.064 0.000 1.392 25 I CB -0.199 37.828 38.000 0.045 0.000 1.065 25 I HN 0.422 nan 8.210 nan 0.000 0.424 26 M N -0.414 119.219 119.600 0.056 0.000 2.260 26 M HA -0.235 4.253 4.480 0.012 0.000 0.261 26 M C 2.163 178.500 176.300 0.062 0.000 1.066 26 M CA 1.598 56.926 55.300 0.047 0.000 1.082 26 M CB -0.881 31.738 32.600 0.031 0.000 1.388 26 M HN 0.141 nan 8.290 nan 0.000 0.419 27 K N -0.946 119.507 120.400 0.089 0.000 2.323 27 K HA 0.134 4.461 4.320 0.012 0.000 0.197 27 K C 1.321 177.989 176.600 0.114 0.000 1.043 27 K CA 1.341 57.695 56.287 0.112 0.000 0.997 27 K CB 0.368 32.961 32.500 0.156 0.000 0.807 27 K HN 0.353 nan 8.250 nan 0.000 0.497 28 G N -1.952 106.909 108.800 0.101 0.000 4.172 28 G HA2 0.221 4.188 3.960 0.012 0.000 0.204 28 G HA3 0.221 4.188 3.960 0.012 0.000 0.204 28 G C 0.481 175.425 174.900 0.074 0.000 1.256 28 G CA -0.083 45.069 45.100 0.086 0.000 0.886 28 G HN 0.718 nan 8.290 nan 0.000 0.344 29 G N -0.590 108.265 108.800 0.091 0.000 2.315 29 G HA2 0.438 4.405 3.960 0.012 0.000 0.296 29 G HA3 0.438 4.405 3.960 0.012 0.000 0.296 29 G C -0.215 174.729 174.900 0.072 0.000 1.289 29 G CA 0.527 45.670 45.100 0.071 0.000 0.996 29 G HN 1.656 nan 8.290 nan 0.000 0.487 30 S N -0.078 115.647 115.700 0.043 0.000 2.525 30 S HA 0.482 4.959 4.470 0.012 0.000 0.285 30 S C 0.211 174.818 174.600 0.012 0.000 1.283 30 S CA 0.885 59.102 58.200 0.028 0.000 1.072 30 S CB 0.153 63.355 63.200 0.003 0.000 0.867 30 S HN 0.722 nan 8.310 nan 0.000 0.492 31 K N 2.823 123.231 120.400 0.014 0.000 2.480 31 K HA 0.400 4.728 4.320 0.012 0.000 0.258 31 K C -1.186 175.314 176.600 -0.167 0.000 0.990 31 K CA -0.781 55.431 56.287 -0.125 0.000 0.857 31 K CB 1.586 33.939 32.500 -0.245 0.000 1.384 31 K HN 0.668 nan 8.250 nan 0.000 0.446 32 E N 1.458 121.519 120.200 -0.231 0.000 2.175 32 E HA 0.286 4.643 4.350 0.012 0.000 0.278 32 E C -1.580 175.053 176.600 0.055 0.000 0.969 32 E CA -0.504 55.900 56.400 0.006 0.000 0.796 32 E CB 0.745 30.452 29.700 0.011 0.000 1.104 32 E HN 0.334 nan 8.360 nan 0.000 0.395 33 Y N 1.718 122.361 120.300 0.571 0.000 2.602 33 Y HA 0.281 4.835 4.550 0.008 0.000 0.342 33 Y C -0.776 175.401 175.900 0.462 0.000 1.029 33 Y CA -0.913 57.499 58.100 0.521 0.000 1.080 33 Y CB 1.178 39.780 38.460 0.236 0.000 1.284 33 Y HN 0.557 nan 8.280 nan 0.000 0.485 34 W N 4.270 125.568 121.300 -0.004 0.000 2.342 34 W HA 0.407 5.073 4.660 0.010 0.000 0.310 34 W C -1.853 174.664 176.519 -0.002 0.000 1.128 34 W CA -0.721 56.403 57.345 -0.369 0.000 1.322 34 W CB 0.299 29.329 29.460 -0.716 0.000 1.251 34 W HN 0.419 nan 8.180 nan 0.000 0.439 35 F N 4.368 124.115 119.950 -0.337 0.000 2.394 35 F HA 0.338 4.873 4.527 0.012 0.000 0.340 35 F C 0.139 175.759 175.800 -0.300 0.000 1.105 35 F CA -0.447 57.447 58.000 -0.177 0.000 1.124 35 F CB 1.401 40.288 39.000 -0.188 0.000 1.145 35 F HN -0.125 nan 8.300 nan 0.000 0.505 36 V N 5.258 125.227 119.914 0.093 0.000 2.407 36 V HA 0.353 4.480 4.120 0.012 0.000 0.291 36 V C -0.998 175.184 176.094 0.146 0.000 1.018 36 V CA -0.716 61.615 62.300 0.053 0.000 0.842 36 V CB 1.615 33.506 31.823 0.114 0.000 0.996 36 V HN 0.488 nan 8.190 nan 0.000 0.426 37 L N 6.444 127.728 121.223 0.101 0.000 2.298 37 L HA 0.832 5.180 4.340 0.012 0.000 0.284 37 L C 0.346 177.221 176.870 0.008 0.000 1.013 37 L CA 0.515 55.403 54.840 0.080 0.000 0.824 37 L CB 1.694 43.764 42.059 0.018 0.000 1.221 37 L HN 0.860 nan 8.230 nan 0.000 0.418 38 T N 1.333 115.904 114.554 0.029 0.000 2.927 38 T HA 0.690 5.047 4.350 0.012 0.000 0.286 38 T C 0.967 175.671 174.700 0.007 0.000 1.040 38 T CA -0.224 61.879 62.100 0.005 0.000 1.010 38 T CB 1.429 70.304 68.868 0.011 0.000 1.177 38 T HN 0.618 nan 8.240 nan 0.000 0.546 39 A N -0.401 122.416 122.820 -0.005 0.000 2.172 39 A HA 0.087 4.415 4.320 0.012 0.000 0.216 39 A C 1.845 179.434 177.584 0.007 0.000 1.154 39 A CA 1.083 53.117 52.037 -0.004 0.000 0.701 39 A CB -0.764 18.230 19.000 -0.011 0.000 0.789 39 A HN 0.910 nan 8.150 nan 0.000 0.465 40 E N -1.156 119.052 120.200 0.013 0.000 2.364 40 E HA 0.111 4.469 4.350 0.012 0.000 0.203 40 E C -0.312 176.303 176.600 0.025 0.000 0.888 40 E CA -0.074 56.334 56.400 0.014 0.000 0.989 40 E CB 0.306 30.009 29.700 0.004 0.000 0.985 40 E HN 0.478 nan 8.360 nan 0.000 0.499 41 N N 0.530 119.250 118.700 0.035 0.000 2.455 41 N HA 0.370 5.118 4.740 0.012 0.000 0.278 41 N C -1.687 173.884 175.510 0.103 0.000 1.291 41 N CA -0.605 52.473 53.050 0.046 0.000 0.780 41 N CB 2.628 41.112 38.487 -0.005 0.000 1.520 41 N HN -0.096 nan 8.380 nan 0.000 0.486 42 L N 0.843 122.157 121.223 0.152 0.000 2.372 42 L HA 0.540 4.887 4.340 0.012 0.000 0.274 42 L C -0.986 176.022 176.870 0.229 0.000 0.988 42 L CA -0.045 54.964 54.840 0.281 0.000 0.833 42 L CB 1.275 43.599 42.059 0.440 0.000 1.236 42 L HN 0.452 nan 8.230 nan 0.000 0.410 43 S N 3.547 119.340 115.700 0.156 0.000 2.566 43 S HA 0.788 5.266 4.470 0.012 0.000 0.298 43 S C -1.634 172.917 174.600 -0.082 0.000 1.083 43 S CA -0.422 57.712 58.200 -0.109 0.000 0.978 43 S CB 1.247 64.340 63.200 -0.180 0.000 1.073 43 S HN 0.618 nan 8.310 nan 0.000 0.491 44 W N 0.657 121.571 121.300 -0.644 0.000 2.839 44 W HA 0.798 5.463 4.660 0.008 0.000 0.334 44 W C -1.991 174.206 176.519 -0.537 0.000 1.064 44 W CA -0.974 55.894 57.345 -0.796 0.000 1.236 44 W CB 0.181 28.722 29.460 -1.532 0.000 1.405 44 W HN 0.477 nan 8.180 nan 0.000 0.478 45 Y N 2.015 122.324 120.300 0.015 0.000 2.602 45 Y HA 0.357 4.915 4.550 0.013 0.000 0.330 45 Y C 1.793 177.860 175.900 0.279 0.000 1.114 45 Y CA -1.753 56.403 58.100 0.094 0.000 1.182 45 Y CB 1.720 40.256 38.460 0.125 0.000 1.305 45 Y HN 0.626 nan 8.280 nan 0.000 0.502 46 K N -0.052 120.604 120.400 0.426 0.000 2.057 46 K HA -0.143 4.185 4.320 0.012 0.000 0.207 46 K C -0.671 176.187 176.600 0.430 0.000 1.049 46 K CA 2.165 58.725 56.287 0.454 0.000 0.931 46 K CB -0.019 32.663 32.500 0.302 0.000 0.714 46 K HN 0.924 nan 8.250 nan 0.000 0.440 47 D N -2.049 118.516 120.400 0.275 0.000 2.677 47 D HA -0.023 4.625 4.640 0.012 0.000 0.298 47 D C -0.217 175.871 176.300 -0.353 0.000 1.250 47 D CA -0.482 53.595 54.000 0.128 0.000 0.888 47 D CB 0.205 41.169 40.800 0.274 0.000 1.397 47 D HN 0.011 nan 8.370 nan 0.000 0.461 48 D N -0.847 119.066 120.400 -0.812 0.000 2.392 48 D HA -0.132 4.516 4.640 0.012 0.000 0.228 48 D C 0.593 176.447 176.300 -0.744 0.000 1.003 48 D CA 0.613 53.685 54.000 -1.545 0.000 0.917 48 D CB -0.173 39.480 40.800 -1.912 0.000 0.890 48 D HN 0.609 nan 8.370 nan 0.000 0.532 49 E N 0.317 120.290 120.200 -0.377 0.000 2.442 49 E HA -0.029 4.329 4.350 0.012 0.000 0.195 49 E C -0.157 176.324 176.600 -0.197 0.000 1.030 49 E CA 0.009 56.276 56.400 -0.221 0.000 0.869 49 E CB -0.054 29.581 29.700 -0.109 0.000 0.857 49 E HN 0.342 nan 8.360 nan 0.000 0.505 50 E N -0.054 119.995 120.200 -0.251 0.000 2.476 50 E HA -0.282 4.075 4.350 0.012 0.000 0.251 50 E C 0.436 177.064 176.600 0.047 0.000 1.130 50 E CA 0.429 56.644 56.400 -0.308 0.000 0.736 50 E CB -0.929 28.360 29.700 -0.686 0.000 1.298 50 E HN 0.237 nan 8.360 nan 0.000 0.400 51 K N 0.318 120.775 120.400 0.095 0.000 2.262 51 K HA 0.051 4.378 4.320 0.012 0.000 0.200 51 K C 0.213 176.899 176.600 0.142 0.000 1.049 51 K CA 0.734 57.079 56.287 0.097 0.000 0.979 51 K CB 0.280 32.814 32.500 0.055 0.000 0.773 51 K HN 0.172 nan 8.250 nan 0.000 0.474 52 E N 1.433 121.755 120.200 0.203 0.000 2.220 52 E HA 0.169 4.527 4.350 0.012 0.000 0.256 52 E C -1.362 175.287 176.600 0.083 0.000 0.881 52 E CA -0.416 56.062 56.400 0.131 0.000 0.766 52 E CB 1.902 31.669 29.700 0.112 0.000 1.187 52 E HN -0.075 nan 8.360 nan 0.000 0.419 53 K N 3.531 123.846 120.400 -0.141 0.000 2.264 53 K HA 0.169 4.497 4.320 0.012 0.000 0.277 53 K C 0.735 177.051 176.600 -0.473 0.000 1.067 53 K CA -0.500 55.414 56.287 -0.621 0.000 0.900 53 K CB 0.497 32.561 32.500 -0.727 0.000 1.124 53 K HN 0.198 nan 8.250 nan 0.000 0.469 54 K N 2.334 122.406 120.400 -0.546 0.000 2.057 54 K HA -0.086 4.242 4.320 0.012 0.000 0.206 54 K C 0.128 176.405 176.600 -0.538 0.000 1.050 54 K CA 1.344 57.352 56.287 -0.464 0.000 0.935 54 K CB -0.137 32.077 32.500 -0.477 0.000 0.715 54 K HN 0.557 nan 8.250 nan 0.000 0.439 55 Y N -1.721 117.821 120.300 -1.262 0.000 2.713 55 Y HA 0.394 4.953 4.550 0.014 0.000 0.335 55 Y C -1.659 173.518 175.900 -1.205 0.000 1.222 55 Y CA -1.300 56.096 58.100 -1.174 0.000 1.061 55 Y CB 1.368 39.013 38.460 -1.360 0.000 1.314 55 Y HN -0.119 nan 8.280 nan 0.000 0.453 56 M N 4.903 123.728 119.600 -1.292 0.000 2.224 56 M HA 0.573 5.060 4.480 0.012 0.000 0.281 56 M C -2.407 173.554 176.300 -0.564 0.000 1.025 56 M CA -0.368 54.480 55.300 -0.753 0.000 0.954 56 M CB 1.149 33.414 32.600 -0.558 0.000 1.639 56 M HN 0.569 nan 8.290 nan 0.000 0.461 57 L N 2.299 123.443 121.223 -0.131 0.000 2.331 57 L HA 0.563 4.911 4.340 0.012 0.000 0.275 57 L C 0.119 177.023 176.870 0.058 0.000 1.022 57 L CA -0.691 54.201 54.840 0.086 0.000 0.812 57 L CB 2.177 44.419 42.059 0.305 0.000 1.257 57 L HN 0.687 nan 8.230 nan 0.000 0.435 58 S N 0.303 116.037 115.700 0.055 0.000 2.565 58 S HA 0.165 4.642 4.470 0.012 0.000 0.274 58 S C 0.869 175.508 174.600 0.065 0.000 1.309 58 S CA -0.792 57.432 58.200 0.041 0.000 1.043 58 S CB 1.416 64.633 63.200 0.028 0.000 0.939 58 S HN 0.456 nan 8.310 nan 0.000 0.504 59 V N 1.128 121.077 119.914 0.058 0.000 3.510 59 V HA 0.204 4.332 4.120 0.012 0.000 0.270 59 V C 0.224 176.329 176.094 0.017 0.000 1.201 59 V CA 0.202 62.535 62.300 0.054 0.000 1.166 59 V CB -0.789 31.074 31.823 0.066 0.000 0.825 59 V HN 0.634 nan 8.190 nan 0.000 0.484 60 D N 2.475 122.888 120.400 0.021 0.000 2.389 60 D HA 0.165 4.813 4.640 0.012 0.000 0.247 60 D C 0.683 176.992 176.300 0.015 0.000 1.128 60 D CA 0.483 54.493 54.000 0.017 0.000 0.884 60 D CB 0.440 41.254 40.800 0.024 0.000 1.194 60 D HN 0.390 nan 8.370 nan 0.000 0.441 61 N N 0.527 119.233 118.700 0.009 0.000 2.714 61 N HA -0.221 4.527 4.740 0.012 0.000 0.250 61 N C -0.668 174.816 175.510 -0.043 0.000 1.117 61 N CA 0.366 53.420 53.050 0.007 0.000 0.719 61 N CB -1.059 37.449 38.487 0.035 0.000 1.081 61 N HN 0.295 nan 8.380 nan 0.000 0.557 62 L N 0.742 121.914 121.223 -0.085 0.000 2.307 62 L HA 0.423 4.770 4.340 0.012 0.000 0.284 62 L C 0.396 177.081 176.870 -0.308 0.000 1.023 62 L CA 0.153 54.887 54.840 -0.177 0.000 0.810 62 L CB 1.253 43.254 42.059 -0.096 0.000 1.231 62 L HN -0.042 nan 8.230 nan 0.000 0.423 63 K N 3.570 123.592 120.400 -0.630 0.000 2.378 63 K HA 0.668 4.995 4.320 0.012 0.000 0.244 63 K C -1.640 174.531 176.600 -0.715 0.000 1.039 63 K CA -0.977 54.902 56.287 -0.679 0.000 0.863 63 K CB 2.739 34.797 32.500 -0.736 0.000 1.326 63 K HN 0.459 nan 8.250 nan 0.000 0.460 64 L N 1.421 122.448 121.223 -0.327 0.000 2.381 64 L HA 0.618 4.965 4.340 0.012 0.000 0.268 64 L C -1.253 175.707 176.870 0.150 0.000 0.997 64 L CA -0.499 54.285 54.840 -0.093 0.000 0.818 64 L CB 1.580 43.567 42.059 -0.119 0.000 1.310 64 L HN 0.764 nan 8.230 nan 0.000 0.416 65 R N 1.508 122.156 120.500 0.248 0.000 2.817 65 R HA 0.575 4.922 4.340 0.012 0.000 0.268 65 R C -1.651 174.753 176.300 0.173 0.000 1.027 65 R CA -1.028 55.210 56.100 0.229 0.000 0.928 65 R CB 1.405 31.866 30.300 0.268 0.000 1.228 65 R HN 0.397 nan 8.270 nan 0.000 0.469 66 D N 0.628 121.103 120.400 0.125 0.000 2.294 66 D HA 0.374 5.021 4.640 0.012 0.000 0.250 66 D C -0.557 175.785 176.300 0.071 0.000 1.058 66 D CA -0.349 53.718 54.000 0.112 0.000 0.950 66 D CB 2.239 43.091 40.800 0.086 0.000 1.158 66 D HN 0.178 nan 8.370 nan 0.000 0.453 67 V N 1.881 121.831 119.914 0.059 0.000 2.487 67 V HA 0.089 4.216 4.120 0.012 0.000 0.298 67 V C 0.044 176.139 176.094 0.002 0.000 1.028 67 V CA -0.929 61.381 62.300 0.016 0.000 0.860 67 V CB 1.882 33.701 31.823 -0.008 0.000 0.991 67 V HN 0.344 nan 8.190 nan 0.000 0.427 68 E N 2.958 123.151 120.200 -0.013 0.000 2.415 68 E HA 0.023 4.380 4.350 0.012 0.000 0.263 68 E C 0.106 176.663 176.600 -0.072 0.000 0.995 68 E CA -0.159 56.221 56.400 -0.034 0.000 0.915 68 E CB 0.595 30.278 29.700 -0.028 0.000 0.951 68 E HN 0.515 nan 8.360 nan 0.000 0.449 69 K N 2.323 122.652 120.400 -0.118 0.000 2.165 69 K HA 0.096 4.424 4.320 0.012 0.000 0.270 69 K C 0.169 176.638 176.600 -0.219 0.000 1.091 69 K CA -0.105 56.066 56.287 -0.193 0.000 1.019 69 K CB -0.181 32.153 32.500 -0.276 0.000 1.101 69 K HN 0.541 nan 8.250 nan 0.000 0.397 70 G N 2.542 111.258 108.800 -0.140 0.000 2.432 70 G HA2 0.103 4.071 3.960 0.012 0.000 0.257 70 G HA3 0.103 4.071 3.960 0.012 0.000 0.257 70 G C 0.450 175.294 174.900 -0.094 0.000 1.238 70 G CA -0.690 44.358 45.100 -0.087 0.000 0.838 70 G HN 0.603 nan 8.290 nan 0.000 0.547 71 F N 1.422 121.354 119.950 -0.029 0.000 2.087 71 F HA -0.221 4.313 4.527 0.011 0.000 0.299 71 F C 2.773 178.558 175.800 -0.024 0.000 1.100 71 F CA 1.918 59.903 58.000 -0.025 0.000 1.226 71 F CB -0.393 38.596 39.000 -0.017 0.000 0.983 71 F HN 0.304 nan 8.300 nan 0.000 0.479 72 M N -0.492 119.210 119.600 0.171 0.000 2.067 72 M HA -0.148 4.340 4.480 0.012 0.000 0.260 72 M C 1.449 177.770 176.300 0.036 0.000 1.069 72 M CA 1.505 56.856 55.300 0.085 0.000 1.117 72 M CB -0.910 31.728 32.600 0.063 0.000 1.334 72 M HN -0.217 nan 8.290 nan 0.000 0.407 73 S N 0.150 115.857 115.700 0.011 0.000 3.149 73 S HA 0.163 4.640 4.470 0.012 0.000 0.228 73 S C 0.471 175.034 174.600 -0.062 0.000 1.393 73 S CA -0.305 57.882 58.200 -0.022 0.000 1.224 73 S CB -0.503 62.681 63.200 -0.027 0.000 1.112 73 S HN 0.346 nan 8.310 nan 0.000 0.502 74 S N 2.563 118.226 115.700 -0.061 0.000 3.570 74 S HA 0.175 4.652 4.470 0.012 0.000 0.259 74 S C 0.108 174.632 174.600 -0.128 0.000 1.150 74 S CA 0.109 58.238 58.200 -0.118 0.000 1.139 74 S CB -0.471 62.680 63.200 -0.081 0.000 1.624 74 S HN 0.562 nan 8.310 nan 0.000 0.525 75 K N 1.518 121.812 120.400 -0.177 0.000 2.367 75 K HA 0.362 4.690 4.320 0.012 0.000 0.272 75 K C -1.253 175.167 176.600 -0.301 0.000 1.046 75 K CA -0.900 55.298 56.287 -0.148 0.000 0.895 75 K CB 1.077 33.550 32.500 -0.044 0.000 1.512 75 K HN 0.465 nan 8.250 nan 0.000 0.433 76 H N 1.312 120.392 119.070 0.016 0.000 2.504 76 H HA 0.431 4.995 4.556 0.013 0.000 0.322 76 H C -0.583 174.787 175.328 0.070 0.000 1.055 76 H CA -0.281 55.792 56.048 0.041 0.000 1.231 76 H CB 0.669 30.465 29.762 0.056 0.000 1.417 76 H HN 0.341 nan 8.280 nan 0.000 0.472 77 I N 4.037 124.687 120.570 0.134 0.000 2.689 77 I HA 0.359 4.537 4.170 0.012 0.000 0.299 77 I C -0.663 175.570 176.117 0.193 0.000 1.059 77 I CA -1.111 60.242 61.300 0.090 0.000 1.055 77 I CB 1.997 39.975 38.000 -0.038 0.000 1.243 77 I HN 0.325 nan 8.210 nan 0.000 0.425 78 F N 2.487 122.406 119.950 -0.052 0.000 2.643 78 F HA 0.989 5.525 4.527 0.015 0.000 0.314 78 F C -0.865 174.878 175.800 -0.095 0.000 1.096 78 F CA -1.138 56.830 58.000 -0.054 0.000 0.953 78 F CB 1.428 40.399 39.000 -0.049 0.000 1.345 78 F HN 0.507 nan 8.300 nan 0.000 0.468 79 A N 1.694 124.516 122.820 0.003 0.000 2.498 79 A HA 0.843 5.170 4.320 0.012 0.000 0.298 79 A C -1.902 175.670 177.584 -0.020 0.000 1.075 79 A CA -0.920 51.052 52.037 -0.109 0.000 0.714 79 A CB 1.637 20.627 19.000 -0.017 0.000 1.299 79 A HN 0.874 nan 8.150 nan 0.000 0.407 80 L N 1.489 122.650 121.223 -0.103 0.000 2.329 80 L HA 0.819 5.166 4.340 0.012 0.000 0.279 80 L C -0.823 176.073 176.870 0.043 0.000 1.014 80 L CA -0.560 54.199 54.840 -0.136 0.000 0.814 80 L CB 1.501 43.425 42.059 -0.227 0.000 1.257 80 L HN 0.819 nan 8.230 nan 0.000 0.424 81 F N 0.030 119.964 119.950 -0.026 0.000 2.645 81 F HA 0.539 5.073 4.527 0.011 0.000 0.310 81 F C -0.874 174.946 175.800 0.032 0.000 1.102 81 F CA -1.084 56.924 58.000 0.014 0.000 0.952 81 F CB 1.363 40.371 39.000 0.013 0.000 1.326 81 F HN 0.250 nan 8.300 nan 0.000 0.456 82 N N 0.863 119.705 118.700 0.236 0.000 2.438 82 N HA 0.201 4.949 4.740 0.012 0.000 0.282 82 N C 0.705 176.370 175.510 0.257 0.000 1.037 82 N CA 0.266 53.403 53.050 0.144 0.000 0.942 82 N CB 1.997 40.566 38.487 0.135 0.000 1.136 82 N HN 0.913 nan 8.380 nan 0.000 0.481 83 T N 0.369 115.030 114.554 0.177 0.000 3.055 83 T HA 0.039 4.396 4.350 0.012 0.000 0.265 83 T C 1.038 175.823 174.700 0.142 0.000 1.111 83 T CA 0.878 63.108 62.100 0.216 0.000 1.118 83 T CB 0.255 69.219 68.868 0.161 0.000 0.909 83 T HN 0.378 nan 8.240 nan 0.000 0.501 84 E N 0.239 120.504 120.200 0.110 0.000 2.201 84 E HA 0.222 4.579 4.350 0.012 0.000 0.193 84 E C 0.817 177.465 176.600 0.080 0.000 0.957 84 E CA 0.485 56.935 56.400 0.082 0.000 0.858 84 E CB 0.220 29.960 29.700 0.067 0.000 0.816 84 E HN 0.407 nan 8.360 nan 0.000 0.475 85 Q N -0.371 119.486 119.800 0.095 0.000 2.204 85 Q HA 0.329 4.677 4.340 0.012 0.000 0.254 85 Q C 0.701 176.757 176.000 0.094 0.000 0.981 85 Q CA -0.182 55.673 55.803 0.086 0.000 0.897 85 Q CB 1.381 30.173 28.738 0.090 0.000 1.273 85 Q HN 0.018 nan 8.270 nan 0.000 0.464 86 R N 0.420 120.962 120.500 0.069 0.000 2.090 86 R HA 0.083 4.431 4.340 0.012 0.000 0.219 86 R C -0.355 175.989 176.300 0.073 0.000 1.100 86 R CA 0.606 56.740 56.100 0.058 0.000 0.991 86 R CB 0.502 30.820 30.300 0.029 0.000 0.893 86 R HN 0.459 nan 8.270 nan 0.000 0.443 87 N N 0.492 119.234 118.700 0.071 0.000 2.408 87 N HA 0.105 4.853 4.740 0.012 0.000 0.280 87 N C 0.566 176.155 175.510 0.130 0.000 1.002 87 N CA -0.167 52.934 53.050 0.085 0.000 0.907 87 N CB 2.253 40.757 38.487 0.028 0.000 1.161 87 N HN -0.120 nan 8.380 nan 0.000 0.488 88 V N 1.009 121.034 119.914 0.185 0.000 2.407 88 V HA -0.037 4.090 4.120 0.012 0.000 0.245 88 V C 0.114 176.387 176.094 0.299 0.000 1.041 88 V CA 1.139 63.574 62.300 0.225 0.000 1.040 88 V CB -0.556 31.403 31.823 0.228 0.000 0.671 88 V HN 0.656 nan 8.190 nan 0.000 0.455 89 Y N 0.570 120.950 120.300 0.134 0.000 2.386 89 Y HA 0.503 5.060 4.550 0.012 0.000 0.334 89 Y C 0.461 176.408 175.900 0.078 0.000 1.002 89 Y CA -1.756 56.371 58.100 0.045 0.000 1.068 89 Y CB 0.953 39.477 38.460 0.106 0.000 1.203 89 Y HN 0.133 nan 8.280 nan 0.000 0.443 90 K N 1.891 122.044 120.400 -0.411 0.000 1.673 90 K HA -0.356 3.972 4.320 0.012 0.000 0.127 90 K C 0.047 176.480 176.600 -0.278 0.000 1.035 90 K CA 2.023 58.045 56.287 -0.440 0.000 0.314 90 K CB -1.067 30.996 32.500 -0.728 0.000 0.670 90 K HN 0.841 nan 8.250 nan 0.000 0.842 91 D N 0.042 120.190 120.400 -0.420 0.000 2.424 91 D HA 0.091 4.738 4.640 0.012 0.000 0.220 91 D C -0.829 175.271 176.300 -0.334 0.000 1.150 91 D CA 0.047 53.838 54.000 -0.348 0.000 0.831 91 D CB 0.261 40.832 40.800 -0.382 0.000 0.981 91 D HN 0.157 nan 8.370 nan 0.000 0.500 92 Y N 0.723 120.974 120.300 -0.082 0.000 2.327 92 Y HA 0.299 4.855 4.550 0.010 0.000 0.336 92 Y C 1.695 177.607 175.900 0.020 0.000 1.035 92 Y CA -0.489 57.601 58.100 -0.016 0.000 1.165 92 Y CB 0.953 39.432 38.460 0.032 0.000 1.181 92 Y HN -0.264 nan 8.280 nan 0.000 0.494 93 R N 1.579 122.176 120.500 0.161 0.000 2.189 93 R HA -0.075 4.273 4.340 0.012 0.000 0.223 93 R C -0.271 176.112 176.300 0.137 0.000 1.092 93 R CA 0.897 57.062 56.100 0.109 0.000 0.989 93 R CB 0.141 30.471 30.300 0.050 0.000 0.876 93 R HN 0.796 nan 8.270 nan 0.000 0.457 94 Q N -0.526 119.364 119.800 0.151 0.000 2.479 94 Q HA 0.266 4.614 4.340 0.012 0.000 0.276 94 Q C -1.720 174.306 176.000 0.044 0.000 0.989 94 Q CA -0.878 55.001 55.803 0.127 0.000 0.864 94 Q CB 1.105 29.905 28.738 0.103 0.000 1.444 94 Q HN -0.068 nan 8.270 nan 0.000 0.388 95 L N 1.862 123.073 121.223 -0.022 0.000 2.261 95 L HA 0.377 4.724 4.340 0.012 0.000 0.289 95 L C -0.824 175.883 176.870 -0.271 0.000 1.059 95 L CA 0.339 55.072 54.840 -0.178 0.000 0.816 95 L CB 0.965 42.895 42.059 -0.215 0.000 1.191 95 L HN 0.668 nan 8.230 nan 0.000 0.431 96 E N 6.250 126.276 120.200 -0.289 0.000 2.130 96 E HA 0.364 4.721 4.350 0.012 0.000 0.284 96 E C -1.127 175.195 176.600 -0.464 0.000 1.018 96 E CA -0.298 55.905 56.400 -0.329 0.000 0.817 96 E CB 1.092 30.669 29.700 -0.205 0.000 1.078 96 E HN 0.549 nan 8.360 nan 0.000 0.396 97 L N 2.556 123.332 121.223 -0.745 0.000 2.296 97 L HA 0.643 4.991 4.340 0.012 0.000 0.286 97 L C -0.092 176.378 176.870 -0.667 0.000 1.023 97 L CA -0.775 53.538 54.840 -0.880 0.000 0.812 97 L CB 1.529 42.730 42.059 -1.430 0.000 1.223 97 L HN 0.498 nan 8.230 nan 0.000 0.421 98 A N 2.540 125.157 122.820 -0.339 0.000 2.356 98 A HA 0.864 5.192 4.320 0.012 0.000 0.323 98 A C -0.886 176.687 177.584 -0.019 0.000 1.119 98 A CA -0.421 51.545 52.037 -0.119 0.000 0.790 98 A CB 1.527 20.479 19.000 -0.081 0.000 1.273 98 A HN 0.771 nan 8.150 nan 0.000 0.452 99 C N 0.095 119.451 119.300 0.094 0.000 2.898 99 C HA 0.511 4.979 4.460 0.012 0.000 0.304 99 C C 1.431 176.507 174.990 0.145 0.000 1.237 99 C CA -0.535 58.560 59.018 0.130 0.000 1.529 99 C CB 1.825 29.679 27.740 0.191 0.000 2.021 99 C HN 1.026 nan 8.230 nan 0.000 0.474 100 E N 0.860 121.132 120.200 0.121 0.000 2.031 100 E HA -0.108 4.250 4.350 0.012 0.000 0.193 100 E C 1.135 177.827 176.600 0.154 0.000 0.994 100 E CA 1.661 58.131 56.400 0.116 0.000 0.800 100 E CB -0.218 29.531 29.700 0.082 0.000 0.752 100 E HN 0.919 nan 8.360 nan 0.000 0.447 101 T N -2.320 112.287 114.554 0.088 0.000 2.949 101 T HA 0.320 4.677 4.350 0.012 0.000 0.287 101 T C 0.819 175.389 174.700 -0.217 0.000 1.034 101 T CA -0.761 61.319 62.100 -0.033 0.000 1.018 101 T CB 2.016 70.867 68.868 -0.030 0.000 1.135 101 T HN -0.220 nan 8.240 nan 0.000 0.532 102 Q N 0.067 119.542 119.800 -0.541 0.000 2.172 102 Q HA -0.026 4.322 4.340 0.012 0.000 0.200 102 Q C 1.806 177.695 176.000 -0.184 0.000 0.964 102 Q CA 1.619 57.108 55.803 -0.524 0.000 0.855 102 Q CB -0.446 27.959 28.738 -0.555 0.000 0.918 102 Q HN 0.792 nan 8.270 nan 0.000 0.444 103 E N 0.360 120.484 120.200 -0.126 0.000 2.153 103 E HA -0.188 4.170 4.350 0.012 0.000 0.194 103 E C 1.599 178.189 176.600 -0.016 0.000 0.988 103 E CA 1.338 57.703 56.400 -0.059 0.000 0.811 103 E CB -0.107 29.568 29.700 -0.042 0.000 0.746 103 E HN 0.565 nan 8.360 nan 0.000 0.466 104 E N -0.019 120.195 120.200 0.023 0.000 2.152 104 E HA -0.126 4.231 4.350 0.012 0.000 0.192 104 E C 1.772 178.474 176.600 0.170 0.000 0.983 104 E CA 0.791 57.264 56.400 0.122 0.000 0.818 104 E CB 0.219 30.023 29.700 0.174 0.000 0.758 104 E HN 0.081 nan 8.360 nan 0.000 0.467 105 V N 1.622 121.585 119.914 0.081 0.000 2.307 105 V HA -0.229 3.898 4.120 0.012 0.000 0.245 105 V C 1.761 177.793 176.094 -0.103 0.000 1.045 105 V CA 2.048 64.343 62.300 -0.009 0.000 1.024 105 V CB -0.467 31.367 31.823 0.017 0.000 0.651 105 V HN 0.269 nan 8.190 nan 0.000 0.449 106 D N -0.300 120.061 120.400 -0.064 0.000 2.149 106 D HA -0.154 4.493 4.640 0.012 0.000 0.198 106 D C 2.411 178.675 176.300 -0.060 0.000 0.990 106 D CA 1.734 55.694 54.000 -0.067 0.000 0.839 106 D CB -0.309 40.459 40.800 -0.053 0.000 0.948 106 D HN 0.386 nan 8.370 nan 0.000 0.460 107 S N -0.924 114.749 115.700 -0.045 0.000 2.356 107 S HA -0.167 4.310 4.470 0.012 0.000 0.223 107 S C 1.858 176.363 174.600 -0.157 0.000 1.032 107 S CA 1.128 59.266 58.200 -0.103 0.000 1.005 107 S CB -0.414 62.721 63.200 -0.109 0.000 0.867 107 S HN 0.370 nan 8.310 nan 0.000 0.449 108 W N 1.697 122.913 121.300 -0.140 0.000 2.402 108 W HA 0.101 4.770 4.660 0.015 0.000 0.286 108 W C 2.498 178.962 176.519 -0.092 0.000 1.221 108 W CA 0.734 57.988 57.345 -0.151 0.000 1.257 108 W CB -0.089 29.332 29.460 -0.065 0.000 1.120 108 W HN 0.280 nan 8.180 nan 0.000 0.551 109 K N -0.154 120.274 120.400 0.048 0.000 2.063 109 K HA -0.176 4.151 4.320 0.012 0.000 0.208 109 K C 2.212 178.852 176.600 0.067 0.000 1.048 109 K CA 1.496 57.811 56.287 0.046 0.000 0.928 109 K CB -0.597 31.852 32.500 -0.084 0.000 0.713 109 K HN 0.122 nan 8.250 nan 0.000 0.442 110 A N 1.093 123.902 122.820 -0.019 0.000 1.902 110 A HA -0.168 4.160 4.320 0.012 0.000 0.217 110 A C 2.228 179.764 177.584 -0.080 0.000 1.181 110 A CA 1.947 53.957 52.037 -0.045 0.000 0.623 110 A CB -0.536 18.415 19.000 -0.080 0.000 0.818 110 A HN 0.189 nan 8.150 nan 0.000 0.443 111 S N -0.885 114.710 115.700 -0.175 0.000 2.382 111 S HA -0.086 4.392 4.470 0.012 0.000 0.228 111 S C 1.556 176.024 174.600 -0.219 0.000 1.027 111 S CA 1.326 59.353 58.200 -0.287 0.000 0.991 111 S CB -0.490 62.370 63.200 -0.566 0.000 0.823 111 S HN 0.524 nan 8.310 nan 0.000 0.469 112 F N 1.642 121.584 119.950 -0.013 0.000 2.234 112 F HA 0.057 4.591 4.527 0.012 0.000 0.299 112 F C 1.959 177.705 175.800 -0.091 0.000 1.087 112 F CA 0.458 58.452 58.000 -0.009 0.000 1.340 112 F CB -0.587 38.427 39.000 0.023 0.000 1.031 112 F HN 0.130 nan 8.300 nan 0.000 0.500 113 L N -0.502 120.771 121.223 0.083 0.000 2.042 113 L HA -0.244 4.104 4.340 0.012 0.000 0.210 113 L C 2.622 179.467 176.870 -0.041 0.000 1.076 113 L CA 1.263 56.108 54.840 0.009 0.000 0.749 113 L CB -0.446 41.655 42.059 0.070 0.000 0.893 113 L HN 0.011 nan 8.230 nan 0.000 0.432 114 R N 0.720 121.198 120.500 -0.037 0.000 2.193 114 R HA -0.124 4.223 4.340 0.012 0.000 0.229 114 R C 1.767 178.033 176.300 -0.057 0.000 1.110 114 R CA 1.534 57.605 56.100 -0.047 0.000 0.988 114 R CB -0.378 29.878 30.300 -0.073 0.000 0.871 114 R HN 0.325 nan 8.270 nan 0.000 0.458 115 A N -1.590 121.195 122.820 -0.060 0.000 2.275 115 A HA 0.400 4.728 4.320 0.012 0.000 0.212 115 A C 1.495 179.019 177.584 -0.101 0.000 1.201 115 A CA 0.518 52.529 52.037 -0.043 0.000 0.843 115 A CB -0.148 18.863 19.000 0.018 0.000 0.873 115 A HN 0.509 nan 8.150 nan 0.000 0.492 116 G N -1.568 107.087 108.800 -0.241 0.000 2.194 116 G HA2 -0.213 3.755 3.960 0.012 0.000 0.236 116 G HA3 -0.213 3.755 3.960 0.012 0.000 0.236 116 G C 0.230 174.637 174.900 -0.822 0.000 0.987 116 G CA 0.035 44.812 45.100 -0.538 0.000 0.635 116 G HN 0.766 nan 8.290 nan 0.000 0.520 117 V N 2.608 122.287 119.914 -0.393 0.000 2.390 117 V HA 0.412 4.539 4.120 0.012 0.000 0.260 117 V C 0.425 176.344 176.094 -0.292 0.000 1.043 117 V CA -0.246 61.891 62.300 -0.272 0.000 1.047 117 V CB -0.681 31.107 31.823 -0.059 0.000 1.066 117 V HN 0.260 nan 8.190 nan 0.000 0.481 118 Y N 6.931 127.219 120.300 -0.020 0.000 2.354 118 Y HA 0.492 5.049 4.550 0.013 0.000 0.322 118 Y C -1.553 174.326 175.900 -0.035 0.000 1.253 118 Y CA -2.922 55.171 58.100 -0.012 0.000 1.272 118 Y CB 0.538 38.996 38.460 -0.002 0.000 1.255 118 Y HN 0.385 nan 8.280 nan 0.000 0.500 119 P HA 0.078 nan 4.420 nan 0.000 0.274 119 P C -0.556 176.822 177.300 0.130 0.000 1.246 119 P CA -0.417 62.747 63.100 0.107 0.000 0.795 119 P CB 1.353 33.107 31.700 0.091 0.000 1.006 120 E N 0.000 120.298 120.200 0.164 0.000 2.725 120 E HA 0.000 4.357 4.350 0.012 0.000 0.291 120 E CA 0.000 56.520 56.400 0.201 0.000 0.976 120 E CB 0.000 29.899 29.700 0.331 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440