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 2vu4_1_A DATA FIRST_RESID 16 DATA SEQUENCE TEFMPYNGDG FKLLVPSKWN PSKEKEFPGQ VLRYEDNFDA TSNLSVLVQP DATA SEQUENCE TDKKSITDFG SPEDFLSQVD YLLGXXXXXX XXXXXXXXXX XXVASANVLE DATA SEQUENCE SSTPVVDGKQ YYSITVLTRX XXXXEGGKHQ VIAATVKDGK LYICKAQAGD DATA SEQUENCE KRWFKGAKKF VESATSSFSV A 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.711 174.700 0.018 0.000 1.109 16 T CA 0.000 62.128 62.100 0.046 0.000 1.349 16 T CB 0.000 68.898 68.868 0.051 0.000 0.612 17 E N -0.315 119.885 120.200 0.001 0.000 2.482 17 E HA 0.215 4.298 4.350 -0.445 0.000 0.196 17 E C -0.707 175.631 176.600 -0.436 0.000 1.047 17 E CA 0.465 56.761 56.400 -0.174 0.000 0.869 17 E CB 0.213 29.805 29.700 -0.180 0.000 0.836 17 E HN 0.283 nan 8.360 nan 0.000 0.520 18 F N 0.609 120.574 119.950 0.023 0.000 2.551 18 F HA 0.409 4.676 4.527 -0.433 0.000 0.316 18 F C -0.011 175.773 175.800 -0.026 0.000 1.089 18 F CA -1.237 56.754 58.000 -0.015 0.000 0.915 18 F CB 1.437 40.426 39.000 -0.018 0.000 1.186 18 F HN -0.236 nan 8.300 nan 0.000 0.456 19 M N 2.100 121.777 119.600 0.129 0.000 2.395 19 M HA 0.683 4.896 4.480 -0.445 0.000 0.307 19 M C -3.116 173.237 176.300 0.089 0.000 1.091 19 M CA -2.042 53.310 55.300 0.086 0.000 0.919 19 M CB 2.153 34.785 32.600 0.052 0.000 1.662 19 M HN 0.099 nan 8.290 nan 0.000 0.440 20 P HA 0.118 nan 4.420 nan 0.000 0.269 20 P C -1.906 175.469 177.300 0.126 0.000 1.209 20 P CA 0.323 63.473 63.100 0.083 0.000 0.776 20 P CB 0.199 31.921 31.700 0.037 0.000 0.876 21 Y N 2.022 122.333 120.300 0.018 0.000 2.406 21 Y HA 0.397 4.672 4.550 -0.458 0.000 0.340 21 Y C -0.673 175.218 175.900 -0.015 0.000 0.975 21 Y CA -0.685 57.432 58.100 0.028 0.000 1.056 21 Y CB 1.564 40.068 38.460 0.072 0.000 1.210 21 Y HN 0.261 nan 8.280 nan 0.000 0.448 22 N N 4.190 122.509 118.700 -0.634 0.000 2.469 22 N HA 0.386 4.859 4.740 -0.445 0.000 0.253 22 N C -0.273 174.721 175.510 -0.859 0.000 0.970 22 N CA -0.117 52.601 53.050 -0.553 0.000 0.940 22 N CB 1.891 40.172 38.487 -0.343 0.000 1.128 22 N HN 0.958 nan 8.380 nan 0.000 0.503 23 G N 0.229 108.504 108.800 -0.876 0.000 2.671 23 G HA2 0.050 3.743 3.960 -0.445 0.000 0.275 23 G HA3 0.050 3.743 3.960 -0.445 0.000 0.275 23 G C -0.505 174.066 174.900 -0.549 0.000 1.368 23 G CA -0.200 44.422 45.100 -0.797 0.000 1.044 23 G HN 0.384 nan 8.290 nan 0.000 0.543 24 D N -0.354 119.941 120.400 -0.175 0.000 2.374 24 D HA 0.398 4.771 4.640 -0.445 0.000 0.240 24 D C 1.310 177.757 176.300 0.246 0.000 1.229 24 D CA 0.985 55.025 54.000 0.066 0.000 0.895 24 D CB 0.024 40.933 40.800 0.182 0.000 1.046 24 D HN 0.962 nan 8.370 nan 0.000 0.498 25 G N 3.381 112.252 108.800 0.117 0.000 2.179 25 G HA2 -0.237 3.456 3.960 -0.445 0.000 0.260 25 G HA3 -0.237 3.456 3.960 -0.445 0.000 0.260 25 G C 0.157 175.150 174.900 0.156 0.000 0.977 25 G CA 0.605 45.814 45.100 0.181 0.000 0.641 25 G HN 0.630 nan 8.290 nan 0.000 0.533 26 F N -0.949 119.021 119.950 0.034 0.000 2.643 26 F HA 0.887 5.128 4.527 -0.477 0.000 0.314 26 F C -0.493 175.316 175.800 0.016 0.000 1.096 26 F CA -1.062 56.898 58.000 -0.067 0.000 0.953 26 F CB 1.306 40.310 39.000 0.008 0.000 1.345 26 F HN 0.316 nan 8.300 nan 0.000 0.468 27 K N 1.962 122.429 120.400 0.111 0.000 2.495 27 K HA 0.922 4.975 4.320 -0.445 0.000 0.268 27 K C -1.893 174.887 176.600 0.299 0.000 1.008 27 K CA -0.928 55.443 56.287 0.139 0.000 0.882 27 K CB 3.166 35.666 32.500 -0.001 0.000 1.443 27 K HN 1.242 nan 8.250 nan 0.000 0.447 28 L N -2.336 119.077 121.223 0.317 0.000 2.999 28 L HA 0.533 4.606 4.340 -0.445 0.000 0.274 28 L C -1.914 175.072 176.870 0.193 0.000 1.044 28 L CA -1.493 53.519 54.840 0.288 0.000 0.943 28 L CB 1.102 43.423 42.059 0.435 0.000 1.522 28 L HN 0.431 nan 8.230 nan 0.000 0.400 29 L N 2.808 124.104 121.223 0.122 0.000 2.264 29 L HA 0.668 4.741 4.340 -0.445 0.000 0.289 29 L C 0.062 176.985 176.870 0.088 0.000 1.044 29 L CA -0.394 54.502 54.840 0.094 0.000 0.807 29 L CB 1.326 43.388 42.059 0.005 0.000 1.192 29 L HN 0.553 nan 8.230 nan 0.000 0.425 30 V N 3.135 123.050 119.914 0.003 0.000 2.532 30 V HA 0.720 4.573 4.120 -0.445 0.000 0.295 30 V C -2.456 173.506 176.094 -0.221 0.000 1.041 30 V CA -2.455 59.721 62.300 -0.206 0.000 0.926 30 V CB 1.340 32.773 31.823 -0.651 0.000 0.992 30 V HN 0.602 nan 8.190 nan 0.000 0.457 31 P HA 0.209 nan 4.420 nan 0.000 0.265 31 P C 0.678 177.674 177.300 -0.507 0.000 1.193 31 P CA 0.260 62.891 63.100 -0.781 0.000 0.765 31 P CB 0.949 31.583 31.700 -1.777 0.000 0.823 32 S N 2.035 117.515 115.700 -0.367 0.000 2.428 32 S HA -0.095 4.108 4.470 -0.445 0.000 0.230 32 S C 1.312 175.873 174.600 -0.066 0.000 1.014 32 S CA 1.171 59.285 58.200 -0.145 0.000 0.957 32 S CB -0.339 62.809 63.200 -0.086 0.000 0.784 32 S HN 0.491 nan 8.310 nan 0.000 0.499 33 K N -0.334 119.997 120.400 -0.114 0.000 2.432 33 K HA -0.001 4.052 4.320 -0.445 0.000 0.196 33 K C -0.186 176.565 176.600 0.252 0.000 1.038 33 K CA 0.276 56.592 56.287 0.048 0.000 0.986 33 K CB 0.133 32.652 32.500 0.032 0.000 0.782 33 K HN 0.265 nan 8.250 nan 0.000 0.485 34 W N 1.438 122.688 121.300 -0.082 0.000 2.253 34 W HA 0.276 4.672 4.660 -0.440 0.000 0.348 34 W C 0.354 176.994 176.519 0.203 0.000 1.229 34 W CA -0.949 56.416 57.345 0.033 0.000 1.335 34 W CB 0.110 29.591 29.460 0.035 0.000 1.165 34 W HN -0.110 nan 8.180 nan 0.000 0.631 35 N N 1.449 120.383 118.700 0.391 0.000 2.265 35 N HA 0.417 4.889 4.740 -0.445 0.000 0.300 35 N C -2.734 172.661 175.510 -0.192 0.000 1.148 35 N CA -1.712 51.441 53.050 0.171 0.000 0.772 35 N CB 2.063 40.562 38.487 0.021 0.000 1.434 35 N HN -0.134 nan 8.380 nan 0.000 0.481 36 P HA 0.089 nan 4.420 nan 0.000 0.275 36 P C -0.581 176.505 177.300 -0.357 0.000 1.228 36 P CA -0.108 62.475 63.100 -0.863 0.000 0.786 36 P CB 0.767 32.053 31.700 -0.690 0.000 0.927 37 S N 0.689 116.227 115.700 -0.271 0.000 2.482 37 S HA 0.521 4.724 4.470 -0.445 0.000 0.303 37 S C 0.938 175.472 174.600 -0.110 0.000 1.091 37 S CA -0.485 57.626 58.200 -0.149 0.000 1.057 37 S CB 0.486 63.621 63.200 -0.109 0.000 1.031 37 S HN 0.397 nan 8.310 nan 0.000 0.485 38 K N 2.684 123.035 120.400 -0.081 0.000 2.444 38 K HA 0.281 4.334 4.320 -0.445 0.000 0.193 38 K C 0.340 176.917 176.600 -0.038 0.000 1.024 38 K CA 0.413 56.669 56.287 -0.051 0.000 1.077 38 K CB -0.455 32.020 32.500 -0.043 0.000 0.833 38 K HN 0.805 nan 8.250 nan 0.000 0.517 39 E N 1.386 121.559 120.200 -0.046 0.000 2.259 39 E HA 0.163 4.246 4.350 -0.445 0.000 0.281 39 E C -0.768 175.812 176.600 -0.033 0.000 1.027 39 E CA -0.686 55.688 56.400 -0.044 0.000 0.838 39 E CB 1.132 30.797 29.700 -0.058 0.000 1.066 39 E HN 0.174 nan 8.360 nan 0.000 0.401 40 K N 3.401 123.783 120.400 -0.031 0.000 2.285 40 K HA 0.113 4.166 4.320 -0.445 0.000 0.286 40 K C 0.342 176.900 176.600 -0.069 0.000 1.072 40 K CA -0.162 56.114 56.287 -0.019 0.000 0.913 40 K CB 1.302 33.799 32.500 -0.005 0.000 1.067 40 K HN 0.505 nan 8.250 nan 0.000 0.479 41 E N 1.742 121.883 120.200 -0.097 0.000 2.162 41 E HA 0.110 4.193 4.350 -0.445 0.000 0.193 41 E C 0.071 176.389 176.600 -0.469 0.000 0.953 41 E CA 0.758 56.972 56.400 -0.311 0.000 0.849 41 E CB 0.289 29.763 29.700 -0.378 0.000 0.810 41 E HN 0.365 nan 8.360 nan 0.000 0.470 42 F N 0.623 120.593 119.950 0.034 0.000 2.579 42 F HA 0.389 4.652 4.527 -0.440 0.000 0.324 42 F C -2.192 173.624 175.800 0.025 0.000 1.058 42 F CA -2.685 55.349 58.000 0.058 0.000 0.944 42 F CB 1.368 40.444 39.000 0.127 0.000 1.245 42 F HN -0.264 nan 8.300 nan 0.000 0.477 43 P HA 0.292 nan 4.420 nan 0.000 0.280 43 P C 0.370 177.730 177.300 0.101 0.000 1.244 43 P CA 0.085 63.237 63.100 0.086 0.000 0.784 43 P CB 0.971 32.665 31.700 -0.010 0.000 0.913 44 G N 1.275 110.117 108.800 0.069 0.000 2.159 44 G HA2 -0.283 3.410 3.960 -0.445 0.000 0.256 44 G HA3 -0.283 3.410 3.960 -0.445 0.000 0.256 44 G C 0.200 175.145 174.900 0.074 0.000 0.977 44 G CA -0.072 45.061 45.100 0.055 0.000 0.652 44 G HN 0.711 nan 8.290 nan 0.000 0.531 45 Q N 0.230 120.095 119.800 0.108 0.000 2.271 45 Q HA 0.448 4.520 4.340 -0.445 0.000 0.273 45 Q C 1.499 177.564 176.000 0.108 0.000 1.051 45 Q CA 0.426 56.302 55.803 0.121 0.000 0.901 45 Q CB 0.939 29.770 28.738 0.155 0.000 1.174 45 Q HN 0.946 nan 8.270 nan 0.000 0.385 46 V N 2.199 122.188 119.914 0.124 0.000 3.572 46 V HA 0.368 4.221 4.120 -0.445 0.000 0.260 46 V C -0.201 176.018 176.094 0.209 0.000 1.324 46 V CA -0.166 62.241 62.300 0.179 0.000 1.068 46 V CB 0.645 32.621 31.823 0.256 0.000 0.837 46 V HN 0.537 nan 8.190 nan 0.000 0.450 47 L N 1.056 122.382 121.223 0.171 0.000 2.445 47 L HA 0.751 4.824 4.340 -0.445 0.000 0.262 47 L C -0.810 176.123 176.870 0.106 0.000 0.974 47 L CA -0.701 54.221 54.840 0.136 0.000 0.822 47 L CB 2.190 44.345 42.059 0.159 0.000 1.339 47 L HN 0.313 nan 8.230 nan 0.000 0.409 48 R N 3.139 123.677 120.500 0.063 0.000 2.515 48 R HA 0.499 4.572 4.340 -0.445 0.000 0.291 48 R C -2.054 174.259 176.300 0.022 0.000 1.046 48 R CA -0.510 55.636 56.100 0.078 0.000 0.914 48 R CB 1.355 31.678 30.300 0.037 0.000 1.191 48 R HN 0.653 nan 8.270 nan 0.000 0.435 49 Y N 1.816 122.165 120.300 0.081 0.000 2.468 49 Y HA 0.332 4.618 4.550 -0.441 0.000 0.342 49 Y C -0.155 175.796 175.900 0.085 0.000 1.021 49 Y CA -0.441 57.737 58.100 0.130 0.000 1.079 49 Y CB 2.106 40.716 38.460 0.250 0.000 1.226 49 Y HN 0.545 nan 8.280 nan 0.000 0.460 50 E N 0.991 121.247 120.200 0.093 0.000 2.331 50 E HA 0.243 4.325 4.350 -0.445 0.000 0.275 50 E C -1.835 174.476 176.600 -0.481 0.000 0.895 50 E CA -1.068 55.164 56.400 -0.280 0.000 0.753 50 E CB 2.025 31.600 29.700 -0.209 0.000 1.216 50 E HN 0.405 nan 8.360 nan 0.000 0.434 51 D N 2.072 121.860 120.400 -1.020 0.000 2.346 51 D HA 0.082 4.455 4.640 -0.445 0.000 0.260 51 D C 0.069 176.157 176.300 -0.354 0.000 1.252 51 D CA 0.095 53.640 54.000 -0.758 0.000 0.895 51 D CB 0.495 40.812 40.800 -0.805 0.000 1.097 51 D HN 0.499 nan 8.370 nan 0.000 0.489 52 N N 2.471 121.004 118.700 -0.279 0.000 2.381 52 N HA -0.080 4.393 4.740 -0.445 0.000 0.182 52 N C 1.074 176.356 175.510 -0.380 0.000 1.025 52 N CA 0.674 53.531 53.050 -0.321 0.000 0.888 52 N CB -0.046 38.226 38.487 -0.358 0.000 0.965 52 N HN 0.426 nan 8.380 nan 0.000 0.438 53 F N -0.055 119.841 119.950 -0.089 0.000 2.407 53 F HA 0.049 4.308 4.527 -0.447 0.000 0.299 53 F C 0.553 176.310 175.800 -0.071 0.000 1.097 53 F CA 0.422 58.385 58.000 -0.062 0.000 1.422 53 F CB 0.318 39.297 39.000 -0.034 0.000 1.067 53 F HN -0.068 nan 8.300 nan 0.000 0.539 54 D N -0.596 119.822 120.400 0.031 0.000 2.318 54 D HA 0.272 4.645 4.640 -0.445 0.000 0.233 54 D C 0.377 176.599 176.300 -0.130 0.000 1.348 54 D CA -0.050 53.935 54.000 -0.026 0.000 0.983 54 D CB 1.120 41.927 40.800 0.012 0.000 1.416 54 D HN 0.020 nan 8.370 nan 0.000 0.558 55 A N 2.187 124.928 122.820 -0.131 0.000 2.209 55 A HA -0.056 3.997 4.320 -0.445 0.000 0.212 55 A C 1.920 179.409 177.584 -0.157 0.000 1.158 55 A CA 1.660 53.590 52.037 -0.178 0.000 0.742 55 A CB -0.524 18.394 19.000 -0.137 0.000 0.790 55 A HN 0.586 nan 8.150 nan 0.000 0.472 56 T N -2.744 111.749 114.554 -0.102 0.000 2.962 56 T HA 0.006 4.089 4.350 -0.445 0.000 0.270 56 T C 0.911 175.569 174.700 -0.069 0.000 1.088 56 T CA 1.113 63.179 62.100 -0.056 0.000 1.127 56 T CB -0.396 68.466 68.868 -0.011 0.000 0.883 56 T HN 0.182 nan 8.240 nan 0.000 0.493 57 S N 3.211 118.811 115.700 -0.166 0.000 2.416 57 S HA 0.528 4.731 4.470 -0.445 0.000 0.287 57 S C -0.050 174.160 174.600 -0.650 0.000 1.139 57 S CA -0.852 57.176 58.200 -0.287 0.000 1.058 57 S CB 0.111 63.131 63.200 -0.300 0.000 0.967 57 S HN 0.916 nan 8.310 nan 0.000 0.495 58 N N 1.871 120.368 118.700 -0.338 0.000 3.116 58 N HA 0.646 5.119 4.740 -0.445 0.000 0.244 58 N C -1.470 174.186 175.510 0.243 0.000 1.485 58 N CA -1.135 51.802 53.050 -0.189 0.000 0.884 58 N CB 0.824 39.246 38.487 -0.107 0.000 1.415 58 N HN 0.455 nan 8.380 nan 0.000 0.524 59 L N -2.447 118.961 121.223 0.307 0.000 2.465 59 L HA 0.940 5.012 4.340 -0.445 0.000 0.257 59 L C -1.742 175.247 176.870 0.198 0.000 0.988 59 L CA -0.583 54.427 54.840 0.283 0.000 0.827 59 L CB 2.167 44.434 42.059 0.348 0.000 1.397 59 L HN 0.750 nan 8.230 nan 0.000 0.410 60 S N 1.335 117.102 115.700 0.112 0.000 2.546 60 S HA 0.784 4.987 4.470 -0.445 0.000 0.274 60 S C -0.879 173.696 174.600 -0.041 0.000 1.121 60 S CA -0.641 57.606 58.200 0.078 0.000 0.887 60 S CB 2.215 65.492 63.200 0.128 0.000 1.094 60 S HN 0.535 nan 8.310 nan 0.000 0.474 61 V N 2.879 122.765 119.914 -0.046 0.000 2.495 61 V HA 0.553 4.406 4.120 -0.445 0.000 0.298 61 V C -0.766 175.270 176.094 -0.096 0.000 1.031 61 V CA -0.629 61.559 62.300 -0.185 0.000 0.871 61 V CB 1.363 33.003 31.823 -0.305 0.000 0.988 61 V HN 0.738 nan 8.190 nan 0.000 0.432 62 L N 4.848 125.998 121.223 -0.123 0.000 2.346 62 L HA 0.757 4.829 4.340 -0.445 0.000 0.276 62 L C -0.962 175.859 176.870 -0.081 0.000 1.006 62 L CA -0.894 53.915 54.840 -0.052 0.000 0.817 62 L CB 2.148 44.185 42.059 -0.036 0.000 1.272 62 L HN 0.326 nan 8.230 nan 0.000 0.421 63 V N 2.623 122.488 119.914 -0.082 0.000 2.443 63 V HA 0.437 4.290 4.120 -0.445 0.000 0.293 63 V C -0.576 175.444 176.094 -0.123 0.000 1.021 63 V CA -0.513 61.662 62.300 -0.208 0.000 0.848 63 V CB 1.882 33.546 31.823 -0.265 0.000 0.998 63 V HN 0.805 nan 8.190 nan 0.000 0.424 64 Q N 5.866 125.595 119.800 -0.118 0.000 2.397 64 Q HA 0.531 4.603 4.340 -0.445 0.000 0.275 64 Q C -2.759 173.221 176.000 -0.033 0.000 1.090 64 Q CA -1.933 53.847 55.803 -0.038 0.000 0.809 64 Q CB 3.417 32.166 28.738 0.018 0.000 1.362 64 Q HN 0.455 nan 8.270 nan 0.000 0.431 65 P HA 0.095 nan 4.420 nan 0.000 0.274 65 P C -0.702 176.625 177.300 0.044 0.000 1.237 65 P CA -0.088 63.017 63.100 0.009 0.000 0.793 65 P CB 1.320 33.027 31.700 0.011 0.000 0.977 66 T N -0.400 114.186 114.554 0.053 0.000 2.894 66 T HA 0.257 4.340 4.350 -0.445 0.000 0.309 66 T C 0.208 174.930 174.700 0.037 0.000 1.208 66 T CA -0.518 61.628 62.100 0.077 0.000 1.016 66 T CB 0.885 69.843 68.868 0.150 0.000 1.192 66 T HN 0.442 nan 8.240 nan 0.000 0.491 67 D N 1.396 121.805 120.400 0.015 0.000 2.349 67 D HA 0.082 4.455 4.640 -0.445 0.000 0.215 67 D C 0.260 176.533 176.300 -0.046 0.000 1.016 67 D CA 0.032 54.023 54.000 -0.014 0.000 0.870 67 D CB 0.250 41.038 40.800 -0.020 0.000 0.917 67 D HN 0.121 nan 8.370 nan 0.000 0.524 68 K N 0.768 121.124 120.400 -0.072 0.000 2.168 68 K HA 0.213 4.266 4.320 -0.445 0.000 0.258 68 K C 0.733 177.298 176.600 -0.060 0.000 1.010 68 K CA -0.174 56.030 56.287 -0.138 0.000 0.929 68 K CB 1.128 33.433 32.500 -0.325 0.000 0.998 68 K HN -0.074 nan 8.250 nan 0.000 0.479 69 K N -0.402 119.955 120.400 -0.071 0.000 2.367 69 K HA 0.122 4.175 4.320 -0.445 0.000 0.195 69 K C 0.318 176.889 176.600 -0.048 0.000 1.060 69 K CA 0.028 56.290 56.287 -0.042 0.000 1.022 69 K CB 0.844 33.320 32.500 -0.041 0.000 0.894 69 K HN 0.477 nan 8.250 nan 0.000 0.540 70 S N -0.800 114.860 115.700 -0.067 0.000 2.556 70 S HA 0.281 4.484 4.470 -0.445 0.000 0.271 70 S C 0.017 174.568 174.600 -0.082 0.000 1.135 70 S CA -0.731 57.417 58.200 -0.086 0.000 0.858 70 S CB 0.988 64.136 63.200 -0.086 0.000 1.114 70 S HN 0.055 nan 8.310 nan 0.000 0.468 71 I N 3.480 123.944 120.570 -0.177 0.000 2.493 71 I HA -0.044 3.859 4.170 -0.445 0.000 0.254 71 I C 2.468 178.427 176.117 -0.263 0.000 1.160 71 I CA 2.506 63.653 61.300 -0.255 0.000 1.445 71 I CB -0.328 37.239 38.000 -0.722 0.000 1.086 71 I HN 0.916 nan 8.210 nan 0.000 0.433 72 T N -3.011 111.387 114.554 -0.260 0.000 3.098 72 T HA -0.104 3.979 4.350 -0.445 0.000 0.266 72 T C 1.443 176.165 174.700 0.036 0.000 1.145 72 T CA 1.103 63.181 62.100 -0.037 0.000 1.092 72 T CB -0.622 68.265 68.868 0.032 0.000 0.908 72 T HN 0.269 nan 8.240 nan 0.000 0.526 73 D N 0.631 120.998 120.400 -0.055 0.000 2.310 73 D HA 0.056 4.429 4.640 -0.445 0.000 0.212 73 D C 1.085 177.283 176.300 -0.170 0.000 0.965 73 D CA 0.500 54.414 54.000 -0.145 0.000 0.879 73 D CB -0.426 40.209 40.800 -0.275 0.000 0.921 73 D HN 0.523 nan 8.370 nan 0.000 0.510 74 F N 0.337 120.333 119.950 0.077 0.000 2.661 74 F HA 0.216 4.476 4.527 -0.445 0.000 0.298 74 F C 1.933 177.853 175.800 0.200 0.000 1.137 74 F CA 0.641 58.746 58.000 0.175 0.000 1.454 74 F CB -0.083 39.111 39.000 0.323 0.000 1.103 74 F HN 0.016 nan 8.300 nan 0.000 0.577 75 G N -0.120 108.867 108.800 0.312 0.000 2.451 75 G HA2 -0.152 3.541 3.960 -0.445 0.000 0.208 75 G HA3 -0.152 3.541 3.960 -0.445 0.000 0.208 75 G C -0.093 175.006 174.900 0.331 0.000 1.248 75 G CA -0.534 44.715 45.100 0.247 0.000 0.989 75 G HN 0.517 nan 8.290 nan 0.000 0.559 76 S N 0.549 116.368 115.700 0.199 0.000 2.608 76 S HA 0.539 4.742 4.470 -0.445 0.000 0.261 76 S C -0.882 173.712 174.600 -0.010 0.000 1.314 76 S CA 0.127 58.362 58.200 0.059 0.000 0.992 76 S CB 1.480 64.676 63.200 -0.007 0.000 0.935 76 S HN 0.480 nan 8.310 nan 0.000 0.564 77 P HA -0.128 nan 4.420 nan 0.000 0.216 77 P C 1.056 178.363 177.300 0.013 0.000 1.154 77 P CA 1.516 64.413 63.100 -0.338 0.000 0.865 77 P CB -0.039 31.390 31.700 -0.450 0.000 0.789 78 E N -1.003 119.186 120.200 -0.019 0.000 2.150 78 E HA -0.140 3.943 4.350 -0.445 0.000 0.193 78 E C 1.709 178.337 176.600 0.046 0.000 0.985 78 E CA 1.013 57.418 56.400 0.009 0.000 0.814 78 E CB -0.840 28.853 29.700 -0.012 0.000 0.752 78 E HN 0.290 nan 8.360 nan 0.000 0.466 79 D N -0.176 120.281 120.400 0.094 0.000 2.097 79 D HA -0.148 4.225 4.640 -0.445 0.000 0.197 79 D C 1.676 178.086 176.300 0.183 0.000 0.984 79 D CA 0.677 54.758 54.000 0.134 0.000 0.826 79 D CB -0.380 40.526 40.800 0.176 0.000 0.973 79 D HN 0.133 nan 8.370 nan 0.000 0.460 80 F N 1.666 121.692 119.950 0.128 0.000 2.091 80 F HA -0.211 4.055 4.527 -0.436 0.000 0.299 80 F C 2.124 177.907 175.800 -0.029 0.000 1.103 80 F CA 0.875 58.918 58.000 0.072 0.000 1.228 80 F CB -0.580 38.500 39.000 0.133 0.000 0.984 80 F HN -0.088 nan 8.300 nan 0.000 0.477 81 L N -0.131 121.027 121.223 -0.110 0.000 2.043 81 L HA -0.218 3.855 4.340 -0.445 0.000 0.212 81 L C 2.615 179.339 176.870 -0.242 0.000 1.075 81 L CA 2.303 57.003 54.840 -0.234 0.000 0.752 81 L CB -1.449 40.560 42.059 -0.083 0.000 0.891 81 L HN 0.294 nan 8.230 nan 0.000 0.432 82 S N -1.445 114.178 115.700 -0.128 0.000 2.402 82 S HA -0.197 4.006 4.470 -0.445 0.000 0.229 82 S C 1.874 176.415 174.600 -0.098 0.000 1.021 82 S CA 1.344 59.492 58.200 -0.086 0.000 0.974 82 S CB -0.143 63.044 63.200 -0.021 0.000 0.800 82 S HN 0.687 nan 8.310 nan 0.000 0.484 83 Q N 0.075 119.792 119.800 -0.139 0.000 2.389 83 Q HA 0.060 4.133 4.340 -0.445 0.000 0.204 83 Q C 1.278 177.167 176.000 -0.184 0.000 0.944 83 Q CA 1.047 56.793 55.803 -0.096 0.000 0.908 83 Q CB 0.290 29.034 28.738 0.010 0.000 1.002 83 Q HN 0.620 nan 8.270 nan 0.000 0.493 84 V N -1.819 117.820 119.914 -0.457 0.000 3.006 84 V HA 0.095 3.947 4.120 -0.445 0.000 0.357 84 V C 0.765 176.458 176.094 -0.669 0.000 1.377 84 V CA -0.008 61.919 62.300 -0.622 0.000 1.198 84 V CB -0.041 31.257 31.823 -0.874 0.000 1.216 84 V HN 0.147 nan 8.190 nan 0.000 0.520 85 D N 1.482 121.682 120.400 -0.333 0.000 2.265 85 D HA -0.300 4.073 4.640 -0.445 0.000 0.208 85 D C 1.699 177.893 176.300 -0.177 0.000 0.977 85 D CA 1.864 55.726 54.000 -0.229 0.000 0.871 85 D CB -0.723 40.018 40.800 -0.098 0.000 0.925 85 D HN 0.746 nan 8.370 nan 0.000 0.485 86 Y N 0.199 120.474 120.300 -0.042 0.000 2.384 86 Y HA -0.018 4.266 4.550 -0.444 0.000 0.289 86 Y C 2.178 178.147 175.900 0.115 0.000 1.152 86 Y CA 0.449 58.576 58.100 0.045 0.000 1.258 86 Y CB -0.892 37.612 38.460 0.074 0.000 0.979 86 Y HN -0.056 nan 8.280 nan 0.000 0.549 87 L N 0.224 121.058 121.223 -0.648 0.000 2.201 87 L HA -0.132 3.941 4.340 -0.445 0.000 0.212 87 L C 2.142 178.934 176.870 -0.131 0.000 1.105 87 L CA 0.890 55.390 54.840 -0.566 0.000 0.775 87 L CB -0.383 41.176 42.059 -0.833 0.000 0.913 87 L HN 0.372 nan 8.230 nan 0.000 0.440 88 L N -0.818 120.343 121.223 -0.104 0.000 2.313 88 L HA 0.071 4.144 4.340 -0.445 0.000 0.214 88 L C 1.493 178.391 176.870 0.046 0.000 1.119 88 L CA 0.072 54.892 54.840 -0.034 0.000 0.809 88 L CB -0.737 41.282 42.059 -0.068 0.000 0.933 88 L HN 0.188 nan 8.230 nan 0.000 0.449 109 A N 3.154 125.969 122.820 -0.009 0.000 2.095 109 A HA 0.672 4.725 4.320 -0.445 0.000 0.212 109 A C 0.815 178.390 177.584 -0.014 0.000 1.162 109 A CA 1.011 53.042 52.037 -0.009 0.000 0.753 109 A CB 0.187 19.183 19.000 -0.007 0.000 0.840 109 A HN 1.660 nan 8.150 nan 0.000 0.468 110 S N -2.159 113.528 115.700 -0.020 0.000 2.542 110 S HA 0.694 4.897 4.470 -0.445 0.000 0.276 110 S C -0.828 173.748 174.600 -0.039 0.000 1.148 110 S CA -0.076 58.108 58.200 -0.028 0.000 0.886 110 S CB 1.178 64.362 63.200 -0.026 0.000 1.109 110 S HN 1.356 nan 8.310 nan 0.000 0.458 111 A N 1.831 124.623 122.820 -0.046 0.000 2.343 111 A HA 0.821 4.874 4.320 -0.445 0.000 0.308 111 A C -0.838 176.707 177.584 -0.064 0.000 1.092 111 A CA -0.652 51.349 52.037 -0.061 0.000 0.751 111 A CB 1.112 20.077 19.000 -0.058 0.000 1.203 111 A HN 0.820 nan 8.150 nan 0.000 0.452 112 N N 1.832 120.482 118.700 -0.083 0.000 2.399 112 N HA 0.436 4.909 4.740 -0.445 0.000 0.280 112 N C -1.308 174.145 175.510 -0.094 0.000 1.008 112 N CA -0.321 52.680 53.050 -0.081 0.000 0.894 112 N CB 1.727 40.160 38.487 -0.090 0.000 1.273 112 N HN 0.267 nan 8.380 nan 0.000 0.486 113 V N 5.850 125.721 119.914 -0.072 0.000 2.370 113 V HA 0.101 3.954 4.120 -0.445 0.000 0.257 113 V C 1.829 177.883 176.094 -0.066 0.000 1.064 113 V CA -0.197 62.062 62.300 -0.069 0.000 0.975 113 V CB 0.242 32.035 31.823 -0.050 0.000 1.067 113 V HN 0.750 nan 8.190 nan 0.000 0.485 114 L N 3.770 124.943 121.223 -0.084 0.000 2.027 114 L HA 0.005 4.078 4.340 -0.445 0.000 0.206 114 L C 0.860 177.710 176.870 -0.032 0.000 1.074 114 L CA 1.585 56.385 54.840 -0.068 0.000 0.745 114 L CB 0.188 42.191 42.059 -0.094 0.000 0.898 114 L HN 0.756 nan 8.230 nan 0.000 0.433 115 E N -1.817 118.367 120.200 -0.027 0.000 2.407 115 E HA 0.431 4.514 4.350 -0.445 0.000 0.279 115 E C -1.176 175.415 176.600 -0.016 0.000 1.012 115 E CA -0.639 55.755 56.400 -0.010 0.000 0.800 115 E CB 1.891 31.599 29.700 0.013 0.000 1.276 115 E HN 0.032 nan 8.360 nan 0.000 0.452 116 S N 0.231 115.918 115.700 -0.022 0.000 2.579 116 S HA 0.835 5.038 4.470 -0.445 0.000 0.272 116 S C -0.983 173.595 174.600 -0.036 0.000 1.141 116 S CA -0.717 57.462 58.200 -0.036 0.000 0.843 116 S CB 2.105 65.260 63.200 -0.075 0.000 1.122 116 S HN 0.422 nan 8.310 nan 0.000 0.468 117 S N -0.061 115.619 115.700 -0.032 0.000 2.596 117 S HA 0.795 4.998 4.470 -0.445 0.000 0.270 117 S C -1.135 173.478 174.600 0.021 0.000 1.155 117 S CA -0.131 58.066 58.200 -0.006 0.000 0.827 117 S CB 1.825 65.038 63.200 0.022 0.000 1.130 117 S HN 1.450 nan 8.310 nan 0.000 0.467 118 T N 1.161 115.753 114.554 0.064 0.000 3.585 118 T HA 0.490 4.572 4.350 -0.445 0.000 0.252 118 T C -2.880 171.913 174.700 0.154 0.000 1.382 118 T CA -1.267 60.934 62.100 0.167 0.000 1.584 118 T CB 0.429 69.388 68.868 0.152 0.000 0.892 118 T HN 0.332 nan 8.240 nan 0.000 0.671 119 P HA 0.371 nan 4.420 nan 0.000 0.275 119 P C -0.211 177.177 177.300 0.146 0.000 1.228 119 P CA -0.413 62.744 63.100 0.094 0.000 0.786 119 P CB 1.599 33.317 31.700 0.030 0.000 0.927 120 V N 3.418 123.392 119.914 0.100 0.000 2.409 120 V HA 0.454 4.307 4.120 -0.445 0.000 0.291 120 V C -0.988 175.150 176.094 0.074 0.000 1.020 120 V CA -0.672 61.703 62.300 0.125 0.000 0.848 120 V CB 1.588 33.465 31.823 0.091 0.000 0.990 120 V HN 0.224 nan 8.190 nan 0.000 0.430 121 V N 5.704 125.691 119.914 0.120 0.000 2.407 121 V HA 0.525 4.378 4.120 -0.445 0.000 0.291 121 V C -0.078 176.065 176.094 0.081 0.000 1.018 121 V CA -0.398 61.923 62.300 0.034 0.000 0.842 121 V CB 1.040 32.789 31.823 -0.123 0.000 0.996 121 V HN 1.029 nan 8.190 nan 0.000 0.426 122 D N 4.444 124.861 120.400 0.029 0.000 2.723 122 D HA -0.175 4.198 4.640 -0.445 0.000 0.236 122 D C 1.303 177.618 176.300 0.026 0.000 1.138 122 D CA 1.979 55.990 54.000 0.019 0.000 0.676 122 D CB -1.169 39.637 40.800 0.009 0.000 1.069 122 D HN 1.358 nan 8.370 nan 0.000 0.430 123 G N -1.360 107.458 108.800 0.030 0.000 2.336 123 G HA2 -0.381 3.312 3.960 -0.445 0.000 0.233 123 G HA3 -0.381 3.312 3.960 -0.445 0.000 0.233 123 G C 0.391 175.305 174.900 0.023 0.000 1.053 123 G CA 0.471 45.583 45.100 0.020 0.000 0.625 123 G HN 0.435 nan 8.290 nan 0.000 0.511 124 K N 1.170 121.598 120.400 0.046 0.000 2.297 124 K HA 0.575 4.628 4.320 -0.445 0.000 0.286 124 K C 0.246 176.878 176.600 0.054 0.000 1.053 124 K CA -0.318 55.965 56.287 -0.006 0.000 0.940 124 K CB 1.392 33.859 32.500 -0.055 0.000 1.019 124 K HN 0.369 nan 8.250 nan 0.000 0.475 125 Q N 2.817 122.594 119.800 -0.038 0.000 2.271 125 Q HA 0.092 4.165 4.340 -0.445 0.000 0.273 125 Q C -1.369 174.567 176.000 -0.107 0.000 1.051 125 Q CA 0.556 56.356 55.803 -0.004 0.000 0.901 125 Q CB 0.240 28.943 28.738 -0.058 0.000 1.174 125 Q HN 0.420 nan 8.270 nan 0.000 0.385 126 Y N 2.880 123.170 120.300 -0.015 0.000 2.528 126 Y HA 0.462 4.946 4.550 -0.110 0.000 0.335 126 Y C -0.766 175.209 175.900 0.125 0.000 1.093 126 Y CA -0.691 57.407 58.100 -0.004 0.000 1.134 126 Y CB 1.118 39.602 38.460 0.040 0.000 1.253 126 Y HN 0.496 nan 8.280 nan 0.000 0.478 127 Y N 0.259 120.599 120.300 0.067 0.000 2.446 127 Y HA 0.539 4.818 4.550 -0.451 0.000 0.338 127 Y C -0.103 175.833 175.900 0.060 0.000 1.055 127 Y CA -1.866 56.238 58.100 0.006 0.000 1.101 127 Y CB 2.234 40.609 38.460 -0.142 0.000 1.221 127 Y HN 0.428 nan 8.280 nan 0.000 0.460 128 S N 3.448 119.266 115.700 0.198 0.000 2.557 128 S HA 0.726 4.929 4.470 -0.445 0.000 0.291 128 S C -1.589 173.057 174.600 0.077 0.000 1.116 128 S CA -0.491 57.788 58.200 0.131 0.000 0.992 128 S CB 0.710 63.972 63.200 0.102 0.000 1.028 128 S HN 0.552 nan 8.310 nan 0.000 0.484 129 I N 4.048 124.666 120.570 0.080 0.000 2.499 129 I HA 0.518 4.420 4.170 -0.445 0.000 0.288 129 I C -0.732 175.401 176.117 0.026 0.000 1.048 129 I CA 0.148 61.473 61.300 0.042 0.000 1.062 129 I CB 2.248 40.277 38.000 0.048 0.000 1.238 129 I HN 0.612 nan 8.210 nan 0.000 0.426 130 T N 6.866 121.424 114.554 0.006 0.000 2.758 130 T HA 0.631 4.714 4.350 -0.445 0.000 0.285 130 T C -0.698 173.954 174.700 -0.080 0.000 0.981 130 T CA -0.443 61.645 62.100 -0.020 0.000 0.965 130 T CB 0.939 69.809 68.868 0.003 0.000 0.927 130 T HN 0.317 nan 8.240 nan 0.000 0.448 131 V N 3.779 123.626 119.914 -0.113 0.000 2.656 131 V HA 0.556 4.409 4.120 -0.445 0.000 0.307 131 V C -0.936 175.030 176.094 -0.214 0.000 1.051 131 V CA -1.162 61.053 62.300 -0.141 0.000 0.893 131 V CB 1.862 33.624 31.823 -0.102 0.000 0.999 131 V HN 0.550 nan 8.190 nan 0.000 0.426 132 L N 4.139 125.215 121.223 -0.244 0.000 2.287 132 L HA 0.741 4.814 4.340 -0.445 0.000 0.287 132 L C 0.517 177.288 176.870 -0.166 0.000 1.022 132 L CA 0.295 54.954 54.840 -0.301 0.000 0.814 132 L CB 1.567 43.399 42.059 -0.378 0.000 1.217 132 L HN 1.029 nan 8.230 nan 0.000 0.420 133 T N 1.566 116.048 114.554 -0.120 0.000 2.912 133 T HA 0.855 4.938 4.350 -0.445 0.000 0.288 133 T C 0.047 174.722 174.700 -0.042 0.000 1.030 133 T CA -0.915 61.144 62.100 -0.069 0.000 1.020 133 T CB 2.335 71.175 68.868 -0.046 0.000 1.056 133 T HN 0.470 nan 8.240 nan 0.000 0.480 141 G N -0.834 107.989 108.800 0.038 0.000 2.168 141 G HA2 -0.113 3.580 3.960 -0.445 0.000 0.197 141 G HA3 -0.113 3.580 3.960 -0.445 0.000 0.197 141 G C 0.537 175.460 174.900 0.038 0.000 0.997 141 G CA -0.170 44.950 45.100 0.033 0.000 0.658 141 G HN 0.599 nan 8.290 nan 0.000 0.513 142 G N 0.153 108.985 108.800 0.055 0.000 2.415 142 G HA2 0.552 4.245 3.960 -0.445 0.000 0.269 142 G HA3 0.552 4.245 3.960 -0.445 0.000 0.269 142 G C -0.202 174.747 174.900 0.082 0.000 1.209 142 G CA -0.293 44.841 45.100 0.057 0.000 0.835 142 G HN 0.317 nan 8.290 nan 0.000 0.534 143 K N 1.081 121.514 120.400 0.054 0.000 2.270 143 K HA 0.285 4.338 4.320 -0.445 0.000 0.255 143 K C -0.894 175.725 176.600 0.032 0.000 0.936 143 K CA -0.714 55.614 56.287 0.068 0.000 0.809 143 K CB 1.954 34.477 32.500 0.038 0.000 1.131 143 K HN 0.623 nan 8.250 nan 0.000 0.427 144 H N 2.707 121.657 119.070 -0.199 0.000 2.556 144 H HA 0.185 4.472 4.556 -0.447 0.000 0.310 144 H C -0.555 174.675 175.328 -0.165 0.000 1.057 144 H CA -0.540 55.276 56.048 -0.386 0.000 1.264 144 H CB 1.479 30.631 29.762 -1.017 0.000 1.404 144 H HN 0.355 nan 8.280 nan 0.000 0.462 145 Q N 2.619 122.396 119.800 -0.038 0.000 2.340 145 Q HA 0.437 4.510 4.340 -0.445 0.000 0.268 145 Q C -0.897 175.117 176.000 0.025 0.000 1.031 145 Q CA -0.943 54.874 55.803 0.024 0.000 0.804 145 Q CB 3.281 32.011 28.738 -0.013 0.000 1.286 145 Q HN 0.326 nan 8.270 nan 0.000 0.448 146 V N 3.886 123.850 119.914 0.083 0.000 2.448 146 V HA 0.490 4.343 4.120 -0.445 0.000 0.295 146 V C -0.377 175.743 176.094 0.043 0.000 1.025 146 V CA -0.604 61.745 62.300 0.082 0.000 0.859 146 V CB 1.429 33.343 31.823 0.152 0.000 0.988 146 V HN 0.655 nan 8.190 nan 0.000 0.431 147 I N 4.059 124.648 120.570 0.032 0.000 2.378 147 I HA 0.750 4.653 4.170 -0.445 0.000 0.291 147 I C 0.303 176.465 176.117 0.076 0.000 0.992 147 I CA -0.274 61.042 61.300 0.026 0.000 1.154 147 I CB 1.772 39.789 38.000 0.029 0.000 1.315 147 I HN 0.704 nan 8.210 nan 0.000 0.448 148 A N 5.256 128.107 122.820 0.051 0.000 2.350 148 A HA 0.982 5.035 4.320 -0.445 0.000 0.324 148 A C -0.774 176.901 177.584 0.152 0.000 1.118 148 A CA -0.488 51.632 52.037 0.138 0.000 0.783 148 A CB 1.507 20.611 19.000 0.174 0.000 1.236 148 A HN 0.819 nan 8.150 nan 0.000 0.457 149 A N 0.877 123.818 122.820 0.202 0.000 2.547 149 A HA 0.867 4.920 4.320 -0.445 0.000 0.297 149 A C -0.492 177.052 177.584 -0.066 0.000 1.056 149 A CA -0.006 52.066 52.037 0.057 0.000 0.688 149 A CB 1.589 20.445 19.000 -0.240 0.000 1.282 149 A HN 1.507 nan 8.150 nan 0.000 0.400 150 T N -0.135 114.354 114.554 -0.108 0.000 2.816 150 T HA 0.628 4.711 4.350 -0.445 0.000 0.299 150 T C -1.642 172.991 174.700 -0.112 0.000 1.230 150 T CA -0.255 61.635 62.100 -0.351 0.000 1.007 150 T CB 1.520 69.841 68.868 -0.911 0.000 1.289 150 T HN 1.032 nan 8.240 nan 0.000 0.508 151 V N 3.309 123.149 119.914 -0.124 0.000 2.417 151 V HA 0.813 4.666 4.120 -0.445 0.000 0.291 151 V C -0.562 175.542 176.094 0.017 0.000 1.024 151 V CA -0.663 61.655 62.300 0.030 0.000 0.861 151 V CB 1.468 33.322 31.823 0.052 0.000 0.985 151 V HN 0.811 nan 8.190 nan 0.000 0.436 152 K N 3.086 123.574 120.400 0.146 0.000 2.553 152 K HA 0.504 4.557 4.320 -0.445 0.000 0.250 152 K C -0.642 176.063 176.600 0.175 0.000 0.953 152 K CA -0.288 56.068 56.287 0.116 0.000 0.800 152 K CB 1.135 33.660 32.500 0.042 0.000 1.243 152 K HN 0.530 nan 8.250 nan 0.000 0.435 153 D N 3.490 123.947 120.400 0.095 0.000 2.835 153 D HA -0.143 4.230 4.640 -0.445 0.000 0.230 153 D C 0.468 176.814 176.300 0.076 0.000 1.130 153 D CA 1.983 56.035 54.000 0.088 0.000 0.738 153 D CB -1.221 39.651 40.800 0.120 0.000 1.090 153 D HN 1.104 nan 8.370 nan 0.000 0.433 154 G N -0.369 108.467 108.800 0.060 0.000 2.179 154 G HA2 -0.365 3.328 3.960 -0.445 0.000 0.257 154 G HA3 -0.365 3.328 3.960 -0.445 0.000 0.257 154 G C 0.195 175.119 174.900 0.041 0.000 1.010 154 G CA 0.956 46.082 45.100 0.044 0.000 0.736 154 G HN 0.495 nan 8.290 nan 0.000 0.513 155 K N -0.924 119.509 120.400 0.054 0.000 2.371 155 K HA 0.671 4.724 4.320 -0.445 0.000 0.251 155 K C -0.828 175.784 176.600 0.021 0.000 0.934 155 K CA -1.130 55.134 56.287 -0.039 0.000 0.798 155 K CB 2.238 34.608 32.500 -0.218 0.000 1.204 155 K HN 0.115 nan 8.250 nan 0.000 0.427 156 L N 3.311 124.524 121.223 -0.016 0.000 2.272 156 L HA 0.414 4.487 4.340 -0.445 0.000 0.289 156 L C -1.719 175.143 176.870 -0.013 0.000 1.032 156 L CA -0.147 54.737 54.840 0.074 0.000 0.810 156 L CB 0.300 42.439 42.059 0.133 0.000 1.205 156 L HN 0.465 nan 8.230 nan 0.000 0.422 157 Y N 5.713 126.052 120.300 0.066 0.000 2.335 157 Y HA 0.638 4.944 4.550 -0.406 0.000 0.338 157 Y C -0.221 175.733 175.900 0.091 0.000 0.977 157 Y CA -0.434 57.734 58.100 0.114 0.000 1.114 157 Y CB 1.639 40.240 38.460 0.235 0.000 1.182 157 Y HN 0.433 nan 8.280 nan 0.000 0.463 158 I N 3.391 124.009 120.570 0.081 0.000 2.466 158 I HA 0.302 4.205 4.170 -0.445 0.000 0.289 158 I C -1.092 174.786 176.117 -0.399 0.000 1.026 158 I CA -0.659 60.587 61.300 -0.091 0.000 1.078 158 I CB 1.633 39.589 38.000 -0.072 0.000 1.249 158 I HN 0.561 nan 8.210 nan 0.000 0.429 159 C N 7.314 126.237 119.300 -0.628 0.000 2.281 159 C HA 0.480 4.673 4.460 -0.445 0.000 0.325 159 C C -0.161 174.652 174.990 -0.294 0.000 1.282 159 C CA -0.417 58.195 59.018 -0.676 0.000 1.640 159 C CB 0.139 27.209 27.740 -1.116 0.000 2.288 159 C HN 0.828 nan 8.230 nan 0.000 0.507 160 K N 4.762 125.049 120.400 -0.188 0.000 2.376 160 K HA 0.761 4.814 4.320 -0.445 0.000 0.257 160 K C -0.967 175.639 176.600 0.010 0.000 0.939 160 K CA -0.197 56.033 56.287 -0.095 0.000 0.809 160 K CB 1.549 33.958 32.500 -0.150 0.000 1.121 160 K HN 0.816 nan 8.250 nan 0.000 0.425 161 A N 3.858 126.722 122.820 0.073 0.000 2.386 161 A HA 0.530 4.583 4.320 -0.445 0.000 0.311 161 A C -1.474 176.236 177.584 0.210 0.000 1.068 161 A CA -0.733 51.414 52.037 0.182 0.000 0.743 161 A CB 1.446 20.573 19.000 0.212 0.000 1.258 161 A HN 0.833 nan 8.150 nan 0.000 0.429 162 Q N 0.461 120.413 119.800 0.253 0.000 2.462 162 Q HA 0.850 4.923 4.340 -0.445 0.000 0.285 162 Q C -0.960 175.202 176.000 0.271 0.000 1.035 162 Q CA -0.859 55.085 55.803 0.234 0.000 0.799 162 Q CB 2.155 30.977 28.738 0.140 0.000 1.452 162 Q HN 1.609 nan 8.270 nan 0.000 0.404 163 A N 0.541 123.527 122.820 0.277 0.000 2.594 163 A HA 0.879 4.932 4.320 -0.445 0.000 0.291 163 A C -0.403 177.282 177.584 0.169 0.000 1.105 163 A CA -0.330 51.851 52.037 0.240 0.000 0.694 163 A CB 1.498 20.705 19.000 0.346 0.000 1.291 163 A HN 0.932 nan 8.150 nan 0.000 0.410 164 G N -0.535 108.342 108.800 0.129 0.000 2.539 164 G HA2 0.371 4.064 3.960 -0.445 0.000 0.258 164 G HA3 0.371 4.064 3.960 -0.445 0.000 0.258 164 G C 0.408 175.373 174.900 0.108 0.000 1.202 164 G CA 0.676 45.841 45.100 0.109 0.000 0.851 164 G HN 0.884 nan 8.290 nan 0.000 0.556 165 D N 0.304 120.777 120.400 0.122 0.000 2.116 165 D HA -0.162 4.211 4.640 -0.445 0.000 0.193 165 D C 2.196 178.650 176.300 0.257 0.000 0.998 165 D CA 1.401 55.488 54.000 0.146 0.000 0.836 165 D CB 0.227 41.181 40.800 0.255 0.000 0.951 165 D HN 0.233 nan 8.370 nan 0.000 0.449 166 K N 0.039 120.574 120.400 0.225 0.000 2.057 166 K HA -0.042 4.011 4.320 -0.445 0.000 0.206 166 K C 2.222 178.954 176.600 0.219 0.000 1.050 166 K CA 0.750 57.180 56.287 0.238 0.000 0.935 166 K CB -0.270 32.321 32.500 0.151 0.000 0.715 166 K HN 0.262 nan 8.250 nan 0.000 0.439 167 R N 0.456 121.058 120.500 0.171 0.000 2.115 167 R HA -0.107 3.966 4.340 -0.445 0.000 0.230 167 R C 2.041 178.429 176.300 0.147 0.000 1.111 167 R CA 0.639 56.831 56.100 0.153 0.000 0.976 167 R CB -1.005 29.381 30.300 0.144 0.000 0.870 167 R HN 0.456 nan 8.270 nan 0.000 0.445 168 W N 1.500 122.738 121.300 -0.103 0.000 2.301 168 W HA -0.249 4.140 4.660 -0.451 0.000 0.325 168 W C 1.235 177.552 176.519 -0.337 0.000 1.250 168 W CA 1.510 58.660 57.345 -0.325 0.000 1.261 168 W CB -0.514 28.463 29.460 -0.806 0.000 1.157 168 W HN 0.011 nan 8.180 nan 0.000 0.473 169 F N 0.684 120.720 119.950 0.143 0.000 2.558 169 F HA 0.006 4.269 4.527 -0.441 0.000 0.298 169 F C 2.090 177.889 175.800 -0.001 0.000 1.119 169 F CA 1.207 59.241 58.000 0.057 0.000 1.451 169 F CB -0.538 38.544 39.000 0.138 0.000 1.091 169 F HN -0.235 nan 8.300 nan 0.000 0.563 170 K N -0.335 120.158 120.400 0.154 0.000 2.437 170 K HA 0.328 4.381 4.320 -0.445 0.000 0.198 170 K C 1.196 177.824 176.600 0.046 0.000 1.024 170 K CA 0.599 56.945 56.287 0.097 0.000 1.148 170 K CB 0.190 32.752 32.500 0.104 0.000 0.860 170 K HN 0.340 nan 8.250 nan 0.000 0.515 171 G N 0.195 108.982 108.800 -0.022 0.000 2.551 171 G HA2 -0.207 3.486 3.960 -0.445 0.000 0.186 171 G HA3 -0.207 3.486 3.960 -0.445 0.000 0.186 171 G C 0.930 175.799 174.900 -0.052 0.000 1.002 171 G CA -0.003 45.067 45.100 -0.051 0.000 0.723 171 G HN 0.260 nan 8.290 nan 0.000 0.481 172 A N 0.758 123.585 122.820 0.011 0.000 2.014 172 A HA 0.273 4.326 4.320 -0.445 0.000 0.218 172 A C 1.968 179.449 177.584 -0.171 0.000 1.163 172 A CA 2.292 54.421 52.037 0.153 0.000 0.652 172 A CB -0.356 18.807 19.000 0.271 0.000 0.808 172 A HN 0.524 nan 8.150 nan 0.000 0.449 173 K N 1.114 121.089 120.400 -0.708 0.000 2.044 173 K HA -0.293 3.760 4.320 -0.445 0.000 0.210 173 K C 2.088 178.283 176.600 -0.676 0.000 1.049 173 K CA 2.166 57.622 56.287 -1.386 0.000 0.927 173 K CB -0.301 31.134 32.500 -1.776 0.000 0.713 173 K HN 0.588 nan 8.250 nan 0.000 0.443 174 K N -0.373 119.719 120.400 -0.513 0.000 2.074 174 K HA -0.193 3.860 4.320 -0.445 0.000 0.209 174 K C 1.812 178.256 176.600 -0.259 0.000 1.048 174 K CA 2.021 58.061 56.287 -0.411 0.000 0.926 174 K CB -0.496 31.707 32.500 -0.496 0.000 0.713 174 K HN 0.077 nan 8.250 nan 0.000 0.444 175 F N 1.548 121.463 119.950 -0.058 0.000 2.146 175 F HA -0.078 4.178 4.527 -0.451 0.000 0.298 175 F C 2.448 178.211 175.800 -0.063 0.000 1.096 175 F CA 0.650 58.605 58.000 -0.075 0.000 1.275 175 F CB -0.734 38.062 39.000 -0.340 0.000 1.008 175 F HN -0.192 nan 8.300 nan 0.000 0.480 176 V N 0.016 120.033 119.914 0.171 0.000 2.295 176 V HA -0.275 3.578 4.120 -0.445 0.000 0.246 176 V C 2.141 178.312 176.094 0.128 0.000 1.049 176 V CA 2.123 64.549 62.300 0.209 0.000 1.024 176 V CB -0.579 31.465 31.823 0.369 0.000 0.648 176 V HN 0.337 nan 8.190 nan 0.000 0.447 177 E N -0.539 119.677 120.200 0.027 0.000 2.122 177 E HA -0.122 3.961 4.350 -0.445 0.000 0.190 177 E C 2.386 178.970 176.600 -0.028 0.000 0.977 177 E CA 1.094 57.503 56.400 0.015 0.000 0.820 177 E CB -0.168 29.513 29.700 -0.032 0.000 0.770 177 E HN 0.496 nan 8.360 nan 0.000 0.462 178 S N 0.708 116.363 115.700 -0.075 0.000 2.368 178 S HA -0.169 4.034 4.470 -0.445 0.000 0.225 178 S C 2.120 176.677 174.600 -0.071 0.000 1.030 178 S CA 1.190 59.294 58.200 -0.161 0.000 0.999 178 S CB -0.129 62.818 63.200 -0.421 0.000 0.844 178 S HN 0.319 nan 8.310 nan 0.000 0.459 179 A N 0.786 123.621 122.820 0.025 0.000 1.902 179 A HA -0.095 3.957 4.320 -0.445 0.000 0.217 179 A C 2.488 180.119 177.584 0.079 0.000 1.181 179 A CA 2.455 54.529 52.037 0.061 0.000 0.623 179 A CB -1.564 17.476 19.000 0.068 0.000 0.818 179 A HN 0.785 nan 8.150 nan 0.000 0.443 180 T N -3.839 110.754 114.554 0.066 0.000 2.942 180 T HA -0.018 4.065 4.350 -0.445 0.000 0.265 180 T C 1.994 176.741 174.700 0.078 0.000 1.062 180 T CA 1.537 63.680 62.100 0.072 0.000 1.139 180 T CB -0.382 68.524 68.868 0.064 0.000 0.883 180 T HN 0.225 nan 8.240 nan 0.000 0.468 181 S N 2.082 117.796 115.700 0.024 0.000 2.383 181 S HA -0.066 4.137 4.470 -0.445 0.000 0.227 181 S C 2.426 177.000 174.600 -0.043 0.000 1.026 181 S CA 1.341 59.525 58.200 -0.026 0.000 0.981 181 S CB -0.472 62.690 63.200 -0.063 0.000 0.818 181 S HN 0.855 nan 8.310 nan 0.000 0.472 182 S N 0.651 116.343 115.700 -0.014 0.000 2.489 182 S HA 0.082 4.285 4.470 -0.445 0.000 0.228 182 S C 0.494 175.134 174.600 0.066 0.000 0.995 182 S CA -0.217 57.976 58.200 -0.012 0.000 0.934 182 S CB -0.601 62.583 63.200 -0.026 0.000 0.771 182 S HN 0.327 nan 8.310 nan 0.000 0.522 183 F N 4.541 124.479 119.950 -0.021 0.000 2.590 183 F HA 0.374 4.691 4.527 -0.349 0.000 0.389 183 F C 0.344 176.150 175.800 0.009 0.000 1.049 183 F CA 0.017 58.044 58.000 0.046 0.000 1.199 183 F CB 0.122 39.164 39.000 0.071 0.000 1.058 183 F HN 0.313 nan 8.300 nan 0.000 0.556 184 S N 6.108 121.528 115.700 -0.466 0.000 2.536 184 S HA 0.754 4.957 4.470 -0.445 0.000 0.271 184 S C -0.775 173.576 174.600 -0.415 0.000 1.134 184 S CA -0.483 57.496 58.200 -0.368 0.000 0.897 184 S CB 1.098 64.187 63.200 -0.185 0.000 1.094 184 S HN 0.932 nan 8.310 nan 0.000 0.473 185 V N -0.232 119.491 119.914 -0.318 0.000 3.211 185 V HA 1.067 4.920 4.120 -0.445 0.000 0.319 185 V C 0.293 176.267 176.094 -0.201 0.000 1.096 185 V CA -0.330 61.741 62.300 -0.382 0.000 1.029 185 V CB 0.752 32.155 31.823 -0.700 0.000 1.137 185 V HN 1.668 nan 8.190 nan 0.000 0.453 186 A N 0.000 122.718 122.820 -0.170 0.000 2.254 186 A HA 0.000 4.053 4.320 -0.445 0.000 0.244 186 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 186 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 186 A HN 0.000 nan 8.150 nan 0.000 0.486