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 3a1w_1_A DATA FIRST_RESID 15 DATA SEQUENCE HMVKVALAGC PNVGKTSLFN ALTGTKQYVA NWPGVTVEKK EGVFTYKGYT DATA SEQUENCE INLIDLPGTY SLGYSSIDEK IARDYLLKGD ADLVILVADS VNPEQSLYLL DATA SEQUENCE LEILEMEKKV ILAMTAIDEA KKXXXXIDRY ELQKHLGIPV VFTSSVTGEG DATA SEQUENCE LEELKEKIVE YAQ 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 15 H HA 0.000 nan 4.556 nan 0.000 0.296 15 H C 0.000 175.310 175.328 -0.031 0.000 0.993 15 H CA 0.000 55.954 56.048 -0.157 0.000 1.023 15 H CB 0.000 29.667 29.762 -0.158 0.000 1.292 16 M N 2.000 121.686 119.600 0.142 0.000 2.423 16 M HA 0.475 4.958 4.480 0.005 0.000 0.335 16 M C -0.634 175.752 176.300 0.143 0.000 1.177 16 M CA -0.932 54.433 55.300 0.109 0.000 1.038 16 M CB 1.982 34.616 32.600 0.057 0.000 1.641 16 M HN 0.233 nan 8.290 nan 0.000 0.455 17 V N 2.484 122.457 119.914 0.099 0.000 2.686 17 V HA 0.394 4.517 4.120 0.005 0.000 0.306 17 V C -0.707 175.410 176.094 0.038 0.000 1.065 17 V CA -0.988 61.359 62.300 0.077 0.000 0.894 17 V CB 2.114 33.979 31.823 0.069 0.000 1.004 17 V HN 0.715 nan 8.190 nan 0.000 0.424 18 K N 3.349 123.782 120.400 0.054 0.000 2.240 18 K HA 0.720 5.043 4.320 0.005 0.000 0.271 18 K C -1.294 175.355 176.600 0.081 0.000 1.018 18 K CA -0.268 56.063 56.287 0.073 0.000 0.874 18 K CB 1.497 34.056 32.500 0.098 0.000 1.098 18 K HN 0.483 nan 8.250 nan 0.000 0.458 19 V N 3.722 123.692 119.914 0.092 0.000 2.483 19 V HA 0.641 4.763 4.120 0.005 0.000 0.297 19 V C -0.475 175.702 176.094 0.138 0.000 1.027 19 V CA -1.083 61.276 62.300 0.100 0.000 0.855 19 V CB 1.456 33.331 31.823 0.088 0.000 0.995 19 V HN 0.929 nan 8.190 nan 0.000 0.424 20 A N 5.641 128.553 122.820 0.153 0.000 2.310 20 A HA 0.792 5.115 4.320 0.005 0.000 0.299 20 A C -0.578 177.070 177.584 0.108 0.000 1.147 20 A CA -0.433 51.696 52.037 0.153 0.000 0.818 20 A CB 0.597 19.745 19.000 0.247 0.000 1.096 20 A HN 0.818 nan 8.150 nan 0.000 0.495 21 L N 2.351 123.631 121.223 0.095 0.000 2.265 21 L HA 0.574 4.917 4.340 0.005 0.000 0.289 21 L C 0.413 177.301 176.870 0.030 0.000 1.033 21 L CA -0.248 54.638 54.840 0.077 0.000 0.814 21 L CB 1.252 43.381 42.059 0.117 0.000 1.203 21 L HN 0.865 nan 8.230 nan 0.000 0.423 22 A N 3.042 125.870 122.820 0.014 0.000 2.354 22 A HA 0.997 5.320 4.320 0.005 0.000 0.321 22 A C -0.180 177.384 177.584 -0.033 0.000 1.125 22 A CA -0.171 51.856 52.037 -0.016 0.000 0.799 22 A CB 1.911 20.902 19.000 -0.015 0.000 1.293 22 A HN 0.765 nan 8.150 nan 0.000 0.452 23 G N -1.179 107.585 108.800 -0.060 0.000 2.355 23 G HA2 0.457 4.420 3.960 0.005 0.000 0.296 23 G HA3 0.457 4.420 3.960 0.005 0.000 0.296 23 G C -0.671 174.152 174.900 -0.128 0.000 1.507 23 G CA -0.274 44.782 45.100 -0.074 0.000 0.823 23 G HN 1.086 nan 8.290 nan 0.000 0.569 24 C N 0.773 119.982 119.300 -0.151 0.000 2.705 24 C HA 0.471 4.934 4.460 0.005 0.000 0.382 24 C C -1.575 173.225 174.990 -0.317 0.000 1.322 24 C CA -0.473 58.349 59.018 -0.328 0.000 2.290 24 C CB 0.326 27.901 27.740 -0.274 0.000 2.650 24 C HN 0.569 nan 8.230 nan 0.000 0.695 25 P HA 0.055 nan 4.420 nan 0.000 0.265 25 P C -0.140 177.090 177.300 -0.117 0.000 1.187 25 P CA 0.825 63.776 63.100 -0.249 0.000 0.766 25 P CB 0.175 31.731 31.700 -0.240 0.000 0.820 26 N N 0.380 119.045 118.700 -0.059 0.000 2.746 26 N HA -0.119 4.624 4.740 0.005 0.000 0.250 26 N C 0.192 175.695 175.510 -0.012 0.000 1.055 26 N CA 1.120 54.159 53.050 -0.017 0.000 0.699 26 N CB -1.545 36.951 38.487 0.014 0.000 0.919 26 N HN 0.345 nan 8.380 nan 0.000 0.548 27 V N -4.135 115.763 119.914 -0.026 0.000 3.253 27 V HA 0.614 4.737 4.120 0.005 0.000 0.320 27 V C 1.404 177.488 176.094 -0.016 0.000 1.442 27 V CA 0.743 63.032 62.300 -0.019 0.000 1.097 27 V CB 0.595 32.399 31.823 -0.031 0.000 1.008 27 V HN 0.623 nan 8.190 nan 0.000 0.463 28 G N 1.488 110.281 108.800 -0.011 0.000 2.137 28 G HA2 -0.347 3.616 3.960 0.005 0.000 0.237 28 G HA3 -0.347 3.616 3.960 0.005 0.000 0.237 28 G C 0.769 175.671 174.900 0.003 0.000 1.002 28 G CA 0.723 45.821 45.100 -0.003 0.000 0.702 28 G HN 0.669 nan 8.290 nan 0.000 0.515 29 K N -0.394 120.005 120.400 -0.003 0.000 2.057 29 K HA -0.030 4.293 4.320 0.005 0.000 0.206 29 K C 2.566 179.194 176.600 0.047 0.000 1.050 29 K CA 2.008 58.301 56.287 0.011 0.000 0.935 29 K CB -0.263 32.228 32.500 -0.016 0.000 0.715 29 K HN 0.300 nan 8.250 nan 0.000 0.439 30 T N 0.303 114.871 114.554 0.024 0.000 2.746 30 T HA -0.092 4.261 4.350 0.005 0.000 0.267 30 T C 1.930 176.691 174.700 0.102 0.000 1.039 30 T CA 1.606 63.736 62.100 0.050 0.000 1.142 30 T CB -0.214 68.657 68.868 0.005 0.000 0.866 30 T HN 0.224 nan 8.240 nan 0.000 0.444 31 S N 1.340 117.074 115.700 0.056 0.000 2.370 31 S HA -0.075 4.398 4.470 0.005 0.000 0.226 31 S C 1.921 176.545 174.600 0.039 0.000 1.033 31 S CA 0.832 59.058 58.200 0.043 0.000 1.011 31 S CB -0.492 62.719 63.200 0.019 0.000 0.852 31 S HN 0.252 nan 8.310 nan 0.000 0.457 32 L N 0.898 122.146 121.223 0.042 0.000 2.056 32 L HA 0.061 4.404 4.340 0.005 0.000 0.207 32 L C 1.908 178.795 176.870 0.028 0.000 1.078 32 L CA 1.571 56.420 54.840 0.015 0.000 0.749 32 L CB -0.890 41.178 42.059 0.014 0.000 0.901 32 L HN 0.307 nan 8.230 nan 0.000 0.433 33 F N 0.571 120.496 119.950 -0.041 0.000 2.091 33 F HA -0.309 4.220 4.527 0.004 0.000 0.299 33 F C 2.232 178.009 175.800 -0.038 0.000 1.103 33 F CA 2.100 60.081 58.000 -0.031 0.000 1.228 33 F CB -0.342 38.644 39.000 -0.023 0.000 0.984 33 F HN 0.263 nan 8.300 nan 0.000 0.477 34 N N 0.693 119.455 118.700 0.102 0.000 2.188 34 N HA -0.126 4.617 4.740 0.005 0.000 0.184 34 N C 1.943 177.392 175.510 -0.102 0.000 1.018 34 N CA 1.418 54.470 53.050 0.003 0.000 0.858 34 N CB -0.856 37.675 38.487 0.074 0.000 0.989 34 N HN 0.436 nan 8.380 nan 0.000 0.426 35 A N 0.715 123.476 122.820 -0.099 0.000 1.969 35 A HA 0.018 4.341 4.320 0.005 0.000 0.218 35 A C 2.300 179.746 177.584 -0.230 0.000 1.169 35 A CA 0.764 52.724 52.037 -0.129 0.000 0.635 35 A CB -0.504 18.436 19.000 -0.100 0.000 0.810 35 A HN 0.196 nan 8.150 nan 0.000 0.445 36 L N -0.527 120.500 121.223 -0.326 0.000 2.131 36 L HA -0.079 4.264 4.340 0.005 0.000 0.206 36 L C 2.754 179.318 176.870 -0.510 0.000 1.087 36 L CA 1.710 56.209 54.840 -0.569 0.000 0.767 36 L CB -0.386 41.292 42.059 -0.634 0.000 0.917 36 L HN 0.617 nan 8.230 nan 0.000 0.441 37 T N -4.160 110.156 114.554 -0.396 0.000 3.014 37 T HA 0.345 4.698 4.350 0.005 0.000 0.250 37 T C 1.317 175.936 174.700 -0.136 0.000 1.060 37 T CA 0.355 62.304 62.100 -0.251 0.000 1.040 37 T CB 0.381 68.963 68.868 -0.478 0.000 0.971 37 T HN 0.424 nan 8.240 nan 0.000 0.497 38 G N 2.175 110.894 108.800 -0.135 0.000 2.583 38 G HA2 -0.390 3.573 3.960 0.005 0.000 0.292 38 G HA3 -0.390 3.573 3.960 0.005 0.000 0.292 38 G C 1.022 175.909 174.900 -0.022 0.000 1.203 38 G CA 1.453 46.517 45.100 -0.060 0.000 0.987 38 G HN 1.057 nan 8.290 nan 0.000 0.554 39 T N -1.527 113.030 114.554 0.006 0.000 3.129 39 T HA 0.300 4.653 4.350 0.005 0.000 0.251 39 T C 1.275 176.005 174.700 0.050 0.000 1.117 39 T CA 1.420 63.539 62.100 0.032 0.000 1.034 39 T CB 0.188 69.075 68.868 0.032 0.000 0.968 39 T HN 0.545 nan 8.240 nan 0.000 0.526 40 K N 2.930 123.353 120.400 0.038 0.000 2.715 40 K HA 0.129 4.451 4.320 0.005 0.000 0.248 40 K C 0.122 176.775 176.600 0.088 0.000 1.276 40 K CA -0.214 56.112 56.287 0.065 0.000 1.209 40 K CB -0.299 32.239 32.500 0.062 0.000 1.509 40 K HN 0.708 nan 8.250 nan 0.000 0.261 41 Q N 0.467 120.349 119.800 0.137 0.000 2.534 41 Q HA 0.385 4.728 4.340 0.005 0.000 0.290 41 Q C -1.317 174.831 176.000 0.246 0.000 0.991 41 Q CA -1.305 54.612 55.803 0.190 0.000 0.783 41 Q CB 1.054 29.925 28.738 0.221 0.000 1.470 41 Q HN 0.193 nan 8.270 nan 0.000 0.406 42 Y N -1.858 118.501 120.300 0.098 0.000 2.609 42 Y HA 0.755 5.308 4.550 0.005 0.000 0.336 42 Y C -1.419 174.485 175.900 0.007 0.000 1.129 42 Y CA -1.345 56.780 58.100 0.041 0.000 1.040 42 Y CB 1.204 39.673 38.460 0.015 0.000 1.310 42 Y HN 0.644 nan 8.280 nan 0.000 0.460 43 V N 0.184 120.112 119.914 0.024 0.000 2.483 43 V HA 1.056 5.179 4.120 0.005 0.000 0.295 43 V C -0.143 175.969 176.094 0.030 0.000 1.035 43 V CA -0.095 62.150 62.300 -0.093 0.000 0.896 43 V CB 0.403 32.197 31.823 -0.048 0.000 0.986 43 V HN 1.495 nan 8.190 nan 0.000 0.447 44 A N 3.513 126.287 122.820 -0.077 0.000 2.566 44 A HA 0.829 5.152 4.320 0.005 0.000 0.291 44 A C -0.889 176.638 177.584 -0.095 0.000 1.278 44 A CA -0.913 51.115 52.037 -0.015 0.000 0.711 44 A CB 1.296 20.339 19.000 0.073 0.000 1.332 44 A HN 0.758 nan 8.150 nan 0.000 0.478 45 N N -0.654 118.008 118.700 -0.064 0.000 2.405 45 N HA 0.420 5.162 4.740 0.005 0.000 0.299 45 N C -1.299 174.171 175.510 -0.066 0.000 1.075 45 N CA -0.172 52.861 53.050 -0.029 0.000 0.884 45 N CB 0.689 39.197 38.487 0.036 0.000 1.194 45 N HN 0.618 nan 8.380 nan 0.000 0.491 46 W N 1.651 122.939 121.300 -0.021 0.000 2.170 46 W HA 0.171 4.834 4.660 0.004 0.000 0.342 46 W C -1.600 174.922 176.519 0.006 0.000 1.294 46 W CA -0.764 56.572 57.345 -0.014 0.000 1.246 46 W CB -0.298 29.146 29.460 -0.027 0.000 1.156 46 W HN 0.364 nan 8.180 nan 0.000 0.572 47 P HA 0.018 nan 4.420 nan 0.000 0.261 47 P C 0.746 178.130 177.300 0.141 0.000 1.183 47 P CA 1.795 64.991 63.100 0.160 0.000 0.761 47 P CB 0.252 32.050 31.700 0.164 0.000 0.785 48 G N 1.445 110.302 108.800 0.096 0.000 2.189 48 G HA2 -0.192 3.771 3.960 0.005 0.000 0.267 48 G HA3 -0.192 3.771 3.960 0.005 0.000 0.267 48 G C 0.147 175.090 174.900 0.072 0.000 0.975 48 G CA 0.386 45.531 45.100 0.074 0.000 0.644 48 G HN 0.704 nan 8.290 nan 0.000 0.537 49 V N -4.509 115.463 119.914 0.096 0.000 3.158 49 V HA 0.899 5.022 4.120 0.005 0.000 0.311 49 V C 0.881 177.028 176.094 0.089 0.000 1.181 49 V CA 0.381 62.731 62.300 0.085 0.000 1.054 49 V CB 1.443 33.318 31.823 0.087 0.000 1.085 49 V HN 0.340 nan 8.190 nan 0.000 0.446 50 T N 0.140 114.736 114.554 0.070 0.000 3.107 50 T HA 0.196 4.549 4.350 0.005 0.000 0.249 50 T C 0.399 175.146 174.700 0.079 0.000 1.096 50 T CA 0.327 62.464 62.100 0.062 0.000 1.012 50 T CB -0.436 68.456 68.868 0.041 0.000 0.977 50 T HN 0.567 nan 8.240 nan 0.000 0.527 51 V N 3.184 123.167 119.914 0.115 0.000 2.521 51 V HA 0.192 4.314 4.120 0.005 0.000 0.286 51 V C 0.515 176.755 176.094 0.243 0.000 1.034 51 V CA -0.607 61.783 62.300 0.151 0.000 1.045 51 V CB 0.742 32.639 31.823 0.123 0.000 0.974 51 V HN 0.464 nan 8.190 nan 0.000 0.480 52 E N 4.904 125.192 120.200 0.146 0.000 2.373 52 E HA 0.199 4.552 4.350 0.005 0.000 0.267 52 E C -0.238 176.395 176.600 0.055 0.000 1.032 52 E CA -0.459 55.979 56.400 0.063 0.000 0.889 52 E CB 0.678 30.382 29.700 0.005 0.000 0.984 52 E HN 0.657 nan 8.360 nan 0.000 0.425 53 K N 3.842 124.116 120.400 -0.210 0.000 2.376 53 K HA 0.287 4.610 4.320 0.005 0.000 0.257 53 K C -1.172 175.159 176.600 -0.448 0.000 0.939 53 K CA -0.685 55.312 56.287 -0.483 0.000 0.809 53 K CB 1.090 32.893 32.500 -1.161 0.000 1.121 53 K HN 0.321 nan 8.250 nan 0.000 0.425 54 K N 2.642 122.766 120.400 -0.458 0.000 2.185 54 K HA 0.236 4.559 4.320 0.005 0.000 0.269 54 K C -1.047 175.232 176.600 -0.536 0.000 0.987 54 K CA -0.544 55.407 56.287 -0.559 0.000 0.865 54 K CB 1.737 33.788 32.500 -0.749 0.000 1.090 54 K HN 0.556 nan 8.250 nan 0.000 0.450 55 E N 0.954 120.905 120.200 -0.415 0.000 2.356 55 E HA 0.631 4.984 4.350 0.005 0.000 0.275 55 E C -1.154 175.504 176.600 0.096 0.000 0.904 55 E CA -0.848 55.469 56.400 -0.139 0.000 0.757 55 E CB 1.880 31.371 29.700 -0.347 0.000 1.232 55 E HN 0.706 nan 8.360 nan 0.000 0.442 56 G N 0.557 109.489 108.800 0.221 0.000 2.682 56 G HA2 0.593 4.556 3.960 0.005 0.000 0.303 56 G HA3 0.593 4.556 3.960 0.005 0.000 0.303 56 G C -1.581 173.372 174.900 0.087 0.000 1.341 56 G CA -0.434 44.742 45.100 0.127 0.000 0.784 56 G HN 0.420 nan 8.290 nan 0.000 0.497 57 V N 0.169 120.130 119.914 0.079 0.000 2.888 57 V HA 0.803 4.926 4.120 0.005 0.000 0.309 57 V C -1.006 175.178 176.094 0.150 0.000 1.114 57 V CA -0.614 61.720 62.300 0.057 0.000 0.940 57 V CB 1.401 33.255 31.823 0.051 0.000 1.021 57 V HN 1.062 nan 8.190 nan 0.000 0.426 58 F N 0.480 120.431 119.950 0.001 0.000 2.662 58 F HA 0.897 5.428 4.527 0.006 0.000 0.312 58 F C -0.532 175.310 175.800 0.071 0.000 1.113 58 F CA -0.719 57.292 58.000 0.018 0.000 0.951 58 F CB 1.893 40.886 39.000 -0.011 0.000 1.344 58 F HN 0.308 nan 8.300 nan 0.000 0.462 59 T N 1.362 116.067 114.554 0.252 0.000 2.856 59 T HA 0.481 4.834 4.350 0.005 0.000 0.283 59 T C -2.203 172.724 174.700 0.378 0.000 1.008 59 T CA -0.488 61.721 62.100 0.181 0.000 0.997 59 T CB 1.240 70.181 68.868 0.122 0.000 0.992 59 T HN 0.674 nan 8.240 nan 0.000 0.454 60 Y N 2.196 122.610 120.300 0.189 0.000 2.330 60 Y HA 0.331 4.885 4.550 0.006 0.000 0.324 60 Y C 0.027 176.061 175.900 0.223 0.000 1.093 60 Y CA -1.051 57.180 58.100 0.218 0.000 1.103 60 Y CB 0.803 39.425 38.460 0.271 0.000 1.183 60 Y HN 0.745 nan 8.280 nan 0.000 0.433 61 K N 4.769 125.023 120.400 -0.244 0.000 3.148 61 K HA -0.241 4.082 4.320 0.005 0.000 0.267 61 K C 0.919 177.575 176.600 0.093 0.000 0.996 61 K CA 1.146 57.335 56.287 -0.163 0.000 0.737 61 K CB -1.536 30.769 32.500 -0.325 0.000 1.308 61 K HN 1.404 nan 8.250 nan 0.000 0.470 62 G N -1.292 107.541 108.800 0.055 0.000 2.199 62 G HA2 -0.349 3.614 3.960 0.005 0.000 0.254 62 G HA3 -0.349 3.614 3.960 0.005 0.000 0.254 62 G C -0.220 174.642 174.900 -0.064 0.000 0.982 62 G CA 0.430 45.518 45.100 -0.020 0.000 0.632 62 G HN 0.328 nan 8.290 nan 0.000 0.529 63 Y N 1.463 121.809 120.300 0.077 0.000 2.323 63 Y HA 0.593 5.147 4.550 0.006 0.000 0.331 63 Y C 0.859 176.768 175.900 0.014 0.000 1.092 63 Y CA -0.126 58.023 58.100 0.081 0.000 1.150 63 Y CB 1.713 40.229 38.460 0.093 0.000 1.200 63 Y HN 0.012 nan 8.280 nan 0.000 0.472 64 T N 5.389 120.006 114.554 0.104 0.000 2.749 64 T HA 0.517 4.870 4.350 0.005 0.000 0.287 64 T C -0.459 174.193 174.700 -0.079 0.000 0.970 64 T CA -0.391 61.704 62.100 -0.008 0.000 0.980 64 T CB 0.013 68.877 68.868 -0.007 0.000 0.924 64 T HN 0.278 nan 8.240 nan 0.000 0.456 65 I N 3.823 124.209 120.570 -0.307 0.000 2.362 65 I HA 0.288 4.461 4.170 0.005 0.000 0.289 65 I C 0.522 176.447 176.117 -0.320 0.000 0.994 65 I CA -0.372 60.678 61.300 -0.418 0.000 1.158 65 I CB 1.288 38.739 38.000 -0.916 0.000 1.315 65 I HN 0.556 nan 8.210 nan 0.000 0.451 66 N N 6.689 125.319 118.700 -0.116 0.000 2.439 66 N HA 0.312 5.055 4.740 0.005 0.000 0.249 66 N C -1.267 174.262 175.510 0.031 0.000 1.003 66 N CA -0.649 52.391 53.050 -0.017 0.000 0.942 66 N CB 0.789 39.296 38.487 0.033 0.000 1.115 66 N HN 0.396 nan 8.380 nan 0.000 0.505 67 L N 5.781 127.052 121.223 0.080 0.000 2.264 67 L HA 0.506 4.848 4.340 0.005 0.000 0.289 67 L C -0.686 176.338 176.870 0.256 0.000 1.044 67 L CA -0.440 54.509 54.840 0.181 0.000 0.807 67 L CB 1.038 43.230 42.059 0.222 0.000 1.192 67 L HN 0.524 nan 8.230 nan 0.000 0.425 68 I N 4.164 124.837 120.570 0.172 0.000 2.389 68 I HA 0.329 4.502 4.170 0.005 0.000 0.288 68 I C -0.952 175.179 176.117 0.023 0.000 0.999 68 I CA -0.598 60.731 61.300 0.048 0.000 1.129 68 I CB 1.354 39.297 38.000 -0.096 0.000 1.288 68 I HN 0.602 nan 8.210 nan 0.000 0.444 69 D N 7.944 128.277 120.400 -0.112 0.000 2.316 69 D HA 0.317 4.960 4.640 0.005 0.000 0.245 69 D C -0.572 175.704 176.300 -0.040 0.000 1.171 69 D CA 0.018 53.916 54.000 -0.170 0.000 0.856 69 D CB 0.846 41.300 40.800 -0.577 0.000 1.090 69 D HN 0.415 nan 8.370 nan 0.000 0.476 70 L N 4.892 126.108 121.223 -0.010 0.000 2.399 70 L HA 0.403 4.746 4.340 0.005 0.000 0.266 70 L C -1.772 175.068 176.870 -0.049 0.000 1.114 70 L CA -1.984 52.854 54.840 -0.003 0.000 0.804 70 L CB 0.902 42.925 42.059 -0.059 0.000 1.146 70 L HN 0.314 nan 8.230 nan 0.000 0.451 71 P HA -0.016 nan 4.420 nan 0.000 0.267 71 P C -0.115 177.117 177.300 -0.114 0.000 1.201 71 P CA -0.156 62.880 63.100 -0.106 0.000 0.775 71 P CB 0.372 31.968 31.700 -0.175 0.000 0.854 72 G N 1.290 110.023 108.800 -0.112 0.000 2.398 72 G HA2 0.460 4.423 3.960 0.005 0.000 0.246 72 G HA3 0.460 4.423 3.960 0.005 0.000 0.246 72 G C -0.527 174.271 174.900 -0.169 0.000 1.289 72 G CA -0.067 44.943 45.100 -0.150 0.000 0.869 72 G HN 0.581 nan 8.290 nan 0.000 0.543 73 T N -0.281 114.148 114.554 -0.208 0.000 2.991 73 T HA 0.317 4.670 4.350 0.005 0.000 0.303 73 T C 0.206 174.793 174.700 -0.188 0.000 1.015 73 T CA -0.709 61.300 62.100 -0.152 0.000 1.007 73 T CB 1.210 70.016 68.868 -0.103 0.000 1.034 73 T HN 0.354 nan 8.240 nan 0.000 0.446 74 Y N 1.874 122.194 120.300 0.033 0.000 2.337 74 Y HA 0.362 4.914 4.550 0.003 0.000 0.293 74 Y C 1.650 177.499 175.900 -0.085 0.000 1.123 74 Y CA 0.754 58.874 58.100 0.033 0.000 1.201 74 Y CB 0.385 38.940 38.460 0.158 0.000 1.011 74 Y HN 0.813 nan 8.280 nan 0.000 0.545 75 S N -1.380 114.207 115.700 -0.188 0.000 2.533 75 S HA 0.322 4.795 4.470 0.005 0.000 0.271 75 S C 0.040 174.458 174.600 -0.304 0.000 1.143 75 S CA -0.706 57.288 58.200 -0.345 0.000 0.891 75 S CB 0.502 63.197 63.200 -0.841 0.000 1.105 75 S HN 0.150 nan 8.310 nan 0.000 0.468 76 L N 3.381 124.499 121.223 -0.176 0.000 2.376 76 L HA 0.207 4.549 4.340 0.005 0.000 0.219 76 L C 2.370 179.187 176.870 -0.087 0.000 1.133 76 L CA 1.147 55.918 54.840 -0.115 0.000 0.816 76 L CB -0.456 41.548 42.059 -0.091 0.000 0.933 76 L HN 0.863 nan 8.230 nan 0.000 0.449 77 G N -1.417 107.314 108.800 -0.116 0.000 2.777 77 G HA2 -0.038 3.925 3.960 0.005 0.000 0.211 77 G HA3 -0.038 3.925 3.960 0.005 0.000 0.211 77 G C 0.642 175.616 174.900 0.122 0.000 1.149 77 G CA -0.303 44.791 45.100 -0.010 0.000 0.785 77 G HN 0.196 nan 8.290 nan 0.000 0.536 78 Y N 0.886 121.208 120.300 0.037 0.000 2.394 78 Y HA 0.065 4.618 4.550 0.004 0.000 0.351 78 Y C 2.094 177.999 175.900 0.008 0.000 1.272 78 Y CA 0.053 58.169 58.100 0.026 0.000 1.508 78 Y CB 0.859 39.344 38.460 0.040 0.000 1.369 78 Y HN 0.174 nan 8.280 nan 0.000 0.639 79 S N -1.151 114.651 115.700 0.169 0.000 2.535 79 S HA 0.011 4.483 4.470 0.005 0.000 0.214 79 S C 0.605 175.233 174.600 0.045 0.000 0.980 79 S CA -0.075 58.170 58.200 0.074 0.000 0.907 79 S CB -0.275 62.947 63.200 0.037 0.000 0.790 79 S HN 0.578 nan 8.310 nan 0.000 0.510 80 S N 1.039 116.774 115.700 0.057 0.000 2.608 80 S HA 0.313 4.786 4.470 0.005 0.000 0.261 80 S C 1.113 175.715 174.600 0.004 0.000 1.314 80 S CA -0.494 57.722 58.200 0.027 0.000 0.992 80 S CB 0.348 63.568 63.200 0.033 0.000 0.935 80 S HN 0.228 nan 8.310 nan 0.000 0.564 81 I N 1.027 121.588 120.570 -0.016 0.000 2.315 81 I HA -0.048 4.125 4.170 0.005 0.000 0.248 81 I C 1.598 177.659 176.117 -0.093 0.000 1.117 81 I CA 1.586 62.859 61.300 -0.045 0.000 1.404 81 I CB -0.823 37.155 38.000 -0.037 0.000 1.071 81 I HN 0.734 nan 8.210 nan 0.000 0.419 82 D N 0.629 120.981 120.400 -0.079 0.000 2.104 82 D HA -0.204 4.439 4.640 0.005 0.000 0.194 82 D C 2.107 178.323 176.300 -0.140 0.000 0.994 82 D CA 1.511 55.436 54.000 -0.124 0.000 0.830 82 D CB -0.114 40.642 40.800 -0.073 0.000 0.959 82 D HN 0.429 nan 8.370 nan 0.000 0.452 83 E N 0.142 120.304 120.200 -0.063 0.000 2.107 83 E HA -0.061 4.292 4.350 0.005 0.000 0.191 83 E C 2.234 178.786 176.600 -0.079 0.000 0.982 83 E CA 1.607 57.975 56.400 -0.054 0.000 0.809 83 E CB -0.317 29.400 29.700 0.028 0.000 0.756 83 E HN 0.324 nan 8.360 nan 0.000 0.459 84 K N 1.059 121.415 120.400 -0.072 0.000 2.057 84 K HA -0.099 4.224 4.320 0.005 0.000 0.207 84 K C 1.973 178.492 176.600 -0.135 0.000 1.049 84 K CA 1.583 57.824 56.287 -0.076 0.000 0.931 84 K CB -1.150 31.318 32.500 -0.053 0.000 0.714 84 K HN 0.125 nan 8.250 nan 0.000 0.440 85 I N 0.595 121.026 120.570 -0.233 0.000 2.163 85 I HA -0.265 3.908 4.170 0.005 0.000 0.243 85 I C 3.025 178.906 176.117 -0.394 0.000 1.085 85 I CA 1.363 62.408 61.300 -0.425 0.000 1.347 85 I CB -0.285 37.251 38.000 -0.773 0.000 1.044 85 I HN 0.427 nan 8.210 nan 0.000 0.408 86 A N 0.485 123.119 122.820 -0.311 0.000 1.898 86 A HA -0.219 4.104 4.320 0.005 0.000 0.216 86 A C 2.442 179.986 177.584 -0.066 0.000 1.181 86 A CA 1.572 53.496 52.037 -0.189 0.000 0.620 86 A CB -0.613 18.295 19.000 -0.154 0.000 0.819 86 A HN 0.331 nan 8.150 nan 0.000 0.442 87 R N -0.313 120.141 120.500 -0.076 0.000 2.070 87 R HA -0.180 4.163 4.340 0.005 0.000 0.233 87 R C 1.556 177.838 176.300 -0.030 0.000 1.137 87 R CA 1.971 58.042 56.100 -0.048 0.000 0.945 87 R CB -0.414 29.856 30.300 -0.049 0.000 0.845 87 R HN 0.431 nan 8.270 nan 0.000 0.430 88 D N -0.465 119.915 120.400 -0.034 0.000 2.104 88 D HA -0.215 4.428 4.640 0.005 0.000 0.194 88 D C 1.629 177.938 176.300 0.015 0.000 0.994 88 D CA 1.281 55.273 54.000 -0.013 0.000 0.830 88 D CB -0.475 40.318 40.800 -0.012 0.000 0.959 88 D HN 0.310 nan 8.370 nan 0.000 0.452 89 Y N 1.094 121.351 120.300 -0.071 0.000 2.224 89 Y HA -0.127 4.426 4.550 0.005 0.000 0.289 89 Y C 2.183 178.081 175.900 -0.003 0.000 1.146 89 Y CA 1.248 59.345 58.100 -0.006 0.000 1.182 89 Y CB -0.252 38.213 38.460 0.009 0.000 0.983 89 Y HN -0.069 nan 8.280 nan 0.000 0.524 90 L N -0.862 120.377 121.223 0.027 0.000 2.156 90 L HA -0.192 4.151 4.340 0.005 0.000 0.208 90 L C 2.338 179.147 176.870 -0.101 0.000 1.095 90 L CA 0.774 55.588 54.840 -0.043 0.000 0.770 90 L CB -0.488 41.576 42.059 0.008 0.000 0.914 90 L HN 0.279 nan 8.230 nan 0.000 0.439 91 L N -0.024 121.151 121.223 -0.081 0.000 2.005 91 L HA -0.177 4.166 4.340 0.005 0.000 0.207 91 L C 1.734 178.544 176.870 -0.100 0.000 1.072 91 L CA 1.085 55.880 54.840 -0.076 0.000 0.744 91 L CB -0.280 41.748 42.059 -0.052 0.000 0.895 91 L HN 0.138 nan 8.230 nan 0.000 0.433 92 K N 1.694 122.021 120.400 -0.123 0.000 2.081 92 K HA 0.020 4.343 4.320 0.005 0.000 0.230 92 K C 0.466 176.926 176.600 -0.234 0.000 1.199 92 K CA -0.137 56.065 56.287 -0.142 0.000 1.130 92 K CB -0.108 32.322 32.500 -0.117 0.000 1.386 92 K HN 0.201 nan 8.250 nan 0.000 0.280 93 G N 3.559 112.253 108.800 -0.177 0.000 2.899 93 G HA2 -0.121 3.841 3.960 0.005 0.000 0.258 93 G HA3 -0.121 3.841 3.960 0.005 0.000 0.258 93 G C 0.323 175.113 174.900 -0.184 0.000 0.765 93 G CA -0.332 44.656 45.100 -0.187 0.000 2.018 93 G HN 0.648 nan 8.290 nan 0.000 0.587 94 D N 1.154 121.386 120.400 -0.280 0.000 2.178 94 D HA -0.009 4.634 4.640 0.005 0.000 0.202 94 D C 2.020 178.273 176.300 -0.079 0.000 0.974 94 D CA 0.948 54.848 54.000 -0.166 0.000 0.841 94 D CB 0.046 40.753 40.800 -0.156 0.000 0.953 94 D HN 0.454 nan 8.370 nan 0.000 0.478 95 A N 1.018 123.775 122.820 -0.105 0.000 2.462 95 A HA 0.020 4.342 4.320 0.005 0.000 0.243 95 A C 0.941 178.522 177.584 -0.006 0.000 1.076 95 A CA -0.064 51.998 52.037 0.042 0.000 0.773 95 A CB 0.385 19.470 19.000 0.141 0.000 1.010 95 A HN -0.038 nan 8.150 nan 0.000 0.493 96 D N 0.243 120.651 120.400 0.013 0.000 2.234 96 D HA 0.134 4.776 4.640 0.005 0.000 0.205 96 D C 0.518 176.781 176.300 -0.063 0.000 0.962 96 D CA 1.602 55.594 54.000 -0.014 0.000 0.855 96 D CB -0.097 40.712 40.800 0.015 0.000 0.951 96 D HN 0.625 nan 8.370 nan 0.000 0.500 97 L N -3.643 117.547 121.223 -0.055 0.000 2.838 97 L HA 0.571 4.914 4.340 0.005 0.000 0.266 97 L C -1.346 175.492 176.870 -0.052 0.000 1.040 97 L CA -1.120 53.639 54.840 -0.134 0.000 0.906 97 L CB 2.171 44.109 42.059 -0.202 0.000 1.501 97 L HN -0.415 nan 8.230 nan 0.000 0.407 98 V N 1.402 121.268 119.914 -0.079 0.000 2.656 98 V HA 0.544 4.667 4.120 0.005 0.000 0.307 98 V C -0.335 175.760 176.094 0.002 0.000 1.051 98 V CA -0.285 62.008 62.300 -0.011 0.000 0.893 98 V CB 1.881 33.691 31.823 -0.021 0.000 0.999 98 V HN 0.601 nan 8.190 nan 0.000 0.426 99 I N 5.221 125.812 120.570 0.035 0.000 2.312 99 I HA 0.336 4.508 4.170 0.005 0.000 0.290 99 I C -0.602 175.526 176.117 0.018 0.000 1.008 99 I CA -0.567 60.755 61.300 0.036 0.000 1.226 99 I CB 1.525 39.557 38.000 0.053 0.000 1.371 99 I HN 0.405 nan 8.210 nan 0.000 0.468 100 L N 9.092 130.316 121.223 0.002 0.000 2.260 100 L HA 0.408 4.750 4.340 0.005 0.000 0.289 100 L C -0.393 176.463 176.870 -0.024 0.000 1.057 100 L CA -0.124 54.707 54.840 -0.014 0.000 0.811 100 L CB 1.166 43.212 42.059 -0.022 0.000 1.184 100 L HN 0.272 nan 8.230 nan 0.000 0.429 101 V N 5.484 125.383 119.914 -0.025 0.000 2.461 101 V HA 0.770 4.893 4.120 0.005 0.000 0.275 101 V C 0.503 176.571 176.094 -0.044 0.000 1.047 101 V CA -0.017 62.262 62.300 -0.035 0.000 0.955 101 V CB 0.613 32.423 31.823 -0.021 0.000 0.988 101 V HN 0.990 nan 8.190 nan 0.000 0.471 102 A N 3.372 126.155 122.820 -0.062 0.000 2.414 102 A HA 0.645 4.968 4.320 0.005 0.000 0.306 102 A C -0.823 176.726 177.584 -0.059 0.000 1.054 102 A CA -0.656 51.347 52.037 -0.056 0.000 0.724 102 A CB 1.476 20.437 19.000 -0.065 0.000 1.267 102 A HN 0.758 nan 8.150 nan 0.000 0.418 103 D N 1.536 121.920 120.400 -0.027 0.000 2.348 103 D HA 0.331 4.974 4.640 0.005 0.000 0.253 103 D C 0.949 177.240 176.300 -0.016 0.000 1.161 103 D CA 0.463 54.455 54.000 -0.014 0.000 0.876 103 D CB 1.088 41.895 40.800 0.012 0.000 1.160 103 D HN 0.242 nan 8.370 nan 0.000 0.459 104 S N 2.104 117.795 115.700 -0.016 0.000 2.406 104 S HA -0.073 4.399 4.470 0.005 0.000 0.228 104 S C 1.980 176.604 174.600 0.040 0.000 1.020 104 S CA 0.329 58.535 58.200 0.010 0.000 0.965 104 S CB 0.100 63.335 63.200 0.058 0.000 0.798 104 S HN 0.498 nan 8.310 nan 0.000 0.488 105 V N 1.929 121.864 119.914 0.035 0.000 2.379 105 V HA 0.012 4.134 4.120 0.005 0.000 0.245 105 V C 0.598 176.712 176.094 0.033 0.000 1.044 105 V CA 1.031 63.353 62.300 0.037 0.000 1.036 105 V CB -0.329 31.513 31.823 0.032 0.000 0.664 105 V HN 0.428 nan 8.190 nan 0.000 0.453 106 N N 0.636 119.355 118.700 0.032 0.000 2.790 106 N HA 0.240 4.983 4.740 0.005 0.000 0.256 106 N C -2.163 173.371 175.510 0.039 0.000 1.409 106 N CA -0.720 52.351 53.050 0.034 0.000 0.799 106 N CB 1.764 40.273 38.487 0.037 0.000 1.170 106 N HN 0.305 nan 8.380 nan 0.000 0.507 107 P HA -0.021 nan 4.420 nan 0.000 0.245 107 P C 1.072 178.404 177.300 0.053 0.000 1.206 107 P CA 0.443 63.563 63.100 0.033 0.000 0.781 107 P CB 0.923 32.637 31.700 0.024 0.000 0.994 108 E N 1.265 121.499 120.200 0.056 0.000 2.065 108 E HA -0.256 4.097 4.350 0.005 0.000 0.201 108 E C 1.990 178.656 176.600 0.110 0.000 1.016 108 E CA 1.592 58.034 56.400 0.071 0.000 0.818 108 E CB -0.248 29.483 29.700 0.050 0.000 0.749 108 E HN 0.277 nan 8.360 nan 0.000 0.453 109 Q N -0.171 119.700 119.800 0.119 0.000 2.124 109 Q HA -0.096 4.247 4.340 0.005 0.000 0.202 109 Q C 2.368 178.478 176.000 0.184 0.000 0.977 109 Q CA 1.632 57.544 55.803 0.183 0.000 0.850 109 Q CB 0.081 28.969 28.738 0.250 0.000 0.901 109 Q HN 0.165 nan 8.270 nan 0.000 0.429 110 S N 0.736 116.503 115.700 0.113 0.000 2.383 110 S HA -0.054 4.418 4.470 0.005 0.000 0.227 110 S C 1.879 176.513 174.600 0.056 0.000 1.026 110 S CA 0.820 59.058 58.200 0.063 0.000 0.981 110 S CB -0.106 63.108 63.200 0.023 0.000 0.818 110 S HN 0.280 nan 8.310 nan 0.000 0.472 111 L N -0.258 121.009 121.223 0.074 0.000 2.156 111 L HA -0.072 4.271 4.340 0.005 0.000 0.208 111 L C 2.301 179.212 176.870 0.068 0.000 1.095 111 L CA 1.267 56.145 54.840 0.063 0.000 0.770 111 L CB -0.545 41.559 42.059 0.075 0.000 0.914 111 L HN 0.340 nan 8.230 nan 0.000 0.439 112 Y N 0.728 121.039 120.300 0.019 0.000 2.114 112 Y HA -0.309 4.243 4.550 0.003 0.000 0.284 112 Y C 2.457 178.353 175.900 -0.007 0.000 1.143 112 Y CA 1.654 59.760 58.100 0.010 0.000 1.135 112 Y CB -0.125 38.345 38.460 0.017 0.000 0.980 112 Y HN 0.020 nan 8.280 nan 0.000 0.499 113 L N 0.176 121.386 121.223 -0.021 0.000 2.042 113 L HA -0.205 4.138 4.340 0.005 0.000 0.210 113 L C 2.326 179.098 176.870 -0.163 0.000 1.076 113 L CA 1.789 56.560 54.840 -0.116 0.000 0.749 113 L CB -1.221 40.836 42.059 -0.004 0.000 0.893 113 L HN 0.482 nan 8.230 nan 0.000 0.432 114 L N -0.677 120.486 121.223 -0.100 0.000 2.021 114 L HA -0.269 4.074 4.340 0.005 0.000 0.215 114 L C 2.328 179.121 176.870 -0.128 0.000 1.074 114 L CA 2.088 56.876 54.840 -0.088 0.000 0.760 114 L CB -0.700 41.334 42.059 -0.043 0.000 0.889 114 L HN 0.338 nan 8.230 nan 0.000 0.433 115 L N -0.939 120.175 121.223 -0.182 0.000 2.042 115 L HA -0.224 4.119 4.340 0.005 0.000 0.210 115 L C 2.533 179.271 176.870 -0.220 0.000 1.076 115 L CA 1.701 56.425 54.840 -0.192 0.000 0.749 115 L CB -0.807 41.118 42.059 -0.223 0.000 0.893 115 L HN 0.385 nan 8.230 nan 0.000 0.432 116 E N 0.356 120.367 120.200 -0.315 0.000 2.072 116 E HA -0.173 4.180 4.350 0.005 0.000 0.191 116 E C 2.328 178.836 176.600 -0.154 0.000 0.985 116 E CA 1.060 57.310 56.400 -0.250 0.000 0.801 116 E CB -0.050 29.473 29.700 -0.294 0.000 0.750 116 E HN 0.496 nan 8.360 nan 0.000 0.452 117 I N 1.033 121.521 120.570 -0.137 0.000 2.315 117 I HA -0.255 3.918 4.170 0.005 0.000 0.248 117 I C 2.263 178.328 176.117 -0.086 0.000 1.117 117 I CA 0.864 62.107 61.300 -0.095 0.000 1.404 117 I CB -0.147 37.807 38.000 -0.077 0.000 1.071 117 I HN 0.117 nan 8.210 nan 0.000 0.419 118 L N 0.267 121.437 121.223 -0.089 0.000 2.191 118 L HA -0.197 4.146 4.340 0.005 0.000 0.212 118 L C 2.433 179.260 176.870 -0.071 0.000 1.103 118 L CA 0.863 55.658 54.840 -0.075 0.000 0.769 118 L CB -0.450 41.568 42.059 -0.067 0.000 0.908 118 L HN 0.189 nan 8.230 nan 0.000 0.438 119 E N -0.123 120.030 120.200 -0.078 0.000 2.118 119 E HA -0.192 4.161 4.350 0.005 0.000 0.195 119 E C 2.128 178.691 176.600 -0.061 0.000 0.992 119 E CA 1.516 57.876 56.400 -0.067 0.000 0.804 119 E CB -0.044 29.612 29.700 -0.073 0.000 0.741 119 E HN 0.436 nan 8.360 nan 0.000 0.458 120 M N -1.073 118.487 119.600 -0.066 0.000 2.514 120 M HA 0.111 4.594 4.480 0.005 0.000 0.258 120 M C -0.014 176.245 176.300 -0.068 0.000 1.159 120 M CA 0.213 55.475 55.300 -0.063 0.000 1.116 120 M CB 0.815 33.378 32.600 -0.062 0.000 1.333 120 M HN -0.192 nan 8.290 nan 0.000 0.487 121 E N 0.239 120.394 120.200 -0.074 0.000 2.313 121 E HA 0.224 4.576 4.350 0.005 0.000 0.280 121 E C -0.427 176.114 176.600 -0.100 0.000 0.898 121 E CA -0.079 56.268 56.400 -0.088 0.000 0.803 121 E CB 1.066 30.711 29.700 -0.091 0.000 1.286 121 E HN -0.035 nan 8.360 nan 0.000 0.401 122 K N 2.216 122.556 120.400 -0.101 0.000 2.228 122 K HA 0.103 4.426 4.320 0.005 0.000 0.202 122 K C -0.028 176.481 176.600 -0.153 0.000 1.051 122 K CA 0.567 56.799 56.287 -0.091 0.000 0.960 122 K CB 0.209 32.675 32.500 -0.057 0.000 0.743 122 K HN 0.241 nan 8.250 nan 0.000 0.458 123 K N 2.104 122.333 120.400 -0.285 0.000 2.127 123 K HA 0.153 4.476 4.320 0.005 0.000 0.261 123 K C -1.067 175.177 176.600 -0.592 0.000 1.129 123 K CA -0.094 55.775 56.287 -0.698 0.000 0.993 123 K CB 0.792 32.814 32.500 -0.797 0.000 1.410 123 K HN -0.157 nan 8.250 nan 0.000 0.380 124 V N 4.425 124.138 119.914 -0.336 0.000 2.735 124 V HA 0.469 4.592 4.120 0.005 0.000 0.310 124 V C -0.215 175.957 176.094 0.130 0.000 1.061 124 V CA -0.956 61.286 62.300 -0.096 0.000 0.913 124 V CB 2.042 33.837 31.823 -0.046 0.000 1.005 124 V HN 0.496 nan 8.190 nan 0.000 0.428 125 I N 4.347 124.998 120.570 0.135 0.000 2.433 125 I HA 0.407 4.580 4.170 0.005 0.000 0.292 125 I C -0.897 175.252 176.117 0.053 0.000 1.001 125 I CA -0.785 60.605 61.300 0.149 0.000 1.119 125 I CB 1.919 40.008 38.000 0.150 0.000 1.289 125 I HN 0.373 nan 8.210 nan 0.000 0.438 126 L N 6.640 127.878 121.223 0.024 0.000 2.261 126 L HA 0.577 4.920 4.340 0.005 0.000 0.289 126 L C 0.105 176.932 176.870 -0.071 0.000 1.059 126 L CA -0.075 54.748 54.840 -0.028 0.000 0.816 126 L CB 0.811 42.849 42.059 -0.036 0.000 1.191 126 L HN 0.691 nan 8.230 nan 0.000 0.431 127 A N 7.056 129.830 122.820 -0.077 0.000 2.280 127 A HA 0.622 4.944 4.320 0.005 0.000 0.320 127 A C -0.204 177.282 177.584 -0.164 0.000 1.366 127 A CA -0.699 51.275 52.037 -0.106 0.000 0.938 127 A CB 0.095 19.061 19.000 -0.057 0.000 1.157 127 A HN 0.630 nan 8.150 nan 0.000 0.536 128 M N 2.629 122.046 119.600 -0.306 0.000 2.235 128 M HA 0.341 4.823 4.480 0.005 0.000 0.351 128 M C 0.745 176.924 176.300 -0.202 0.000 1.178 128 M CA 0.201 55.281 55.300 -0.367 0.000 1.143 128 M CB 0.497 32.577 32.600 -0.867 0.000 1.530 128 M HN 0.823 nan 8.290 nan 0.000 0.461 129 T N -1.526 112.960 114.554 -0.114 0.000 2.883 129 T HA 0.781 5.134 4.350 0.005 0.000 0.284 129 T C 0.436 175.132 174.700 -0.007 0.000 1.041 129 T CA -0.253 61.822 62.100 -0.041 0.000 1.007 129 T CB 1.457 70.308 68.868 -0.029 0.000 1.220 129 T HN 1.003 nan 8.240 nan 0.000 0.552 130 A N 0.263 123.092 122.820 0.015 0.000 2.822 130 A HA -0.157 4.166 4.320 0.005 0.000 0.287 130 A C 1.190 178.807 177.584 0.056 0.000 1.479 130 A CA 1.150 53.204 52.037 0.029 0.000 0.779 130 A CB -2.642 16.372 19.000 0.023 0.000 1.022 130 A HN 1.542 nan 8.150 nan 0.000 0.532 131 I N -3.885 116.735 120.570 0.082 0.000 2.546 131 I HA 0.101 4.274 4.170 0.005 0.000 0.255 131 I C 1.735 177.904 176.117 0.088 0.000 1.163 131 I CA 1.791 63.175 61.300 0.140 0.000 1.457 131 I CB -0.890 37.248 38.000 0.231 0.000 1.092 131 I HN 0.393 nan 8.210 nan 0.000 0.434 132 D N 1.950 122.385 120.400 0.058 0.000 2.084 132 D HA -0.254 4.389 4.640 0.005 0.000 0.196 132 D C 2.139 178.459 176.300 0.033 0.000 0.985 132 D CA 1.454 55.477 54.000 0.038 0.000 0.826 132 D CB -0.590 40.226 40.800 0.028 0.000 0.978 132 D HN 0.739 nan 8.370 nan 0.000 0.456 133 E N 0.118 120.338 120.200 0.033 0.000 2.077 133 E HA -0.054 4.299 4.350 0.005 0.000 0.193 133 E C 2.407 179.027 176.600 0.033 0.000 0.989 133 E CA 1.259 57.676 56.400 0.028 0.000 0.800 133 E CB -0.223 29.492 29.700 0.026 0.000 0.746 133 E HN 0.411 nan 8.360 nan 0.000 0.452 134 A N 1.367 124.215 122.820 0.046 0.000 1.884 134 A HA -0.309 4.014 4.320 0.005 0.000 0.219 134 A C 2.498 180.106 177.584 0.040 0.000 1.197 134 A CA 3.436 55.504 52.037 0.053 0.000 0.637 134 A CB -1.488 17.564 19.000 0.087 0.000 0.827 134 A HN 0.442 nan 8.150 nan 0.000 0.450 135 K N -0.856 119.565 120.400 0.036 0.000 2.044 135 K HA -0.036 4.287 4.320 0.005 0.000 0.210 135 K C 1.643 178.252 176.600 0.014 0.000 1.049 135 K CA 2.612 58.910 56.287 0.019 0.000 0.927 135 K CB -1.712 30.795 32.500 0.011 0.000 0.713 135 K HN 1.050 nan 8.250 nan 0.000 0.443 142 D N 4.523 124.922 120.400 -0.002 0.000 2.346 142 D HA 0.129 4.772 4.640 0.005 0.000 0.260 142 D C 1.146 177.458 176.300 0.019 0.000 1.252 142 D CA 0.280 54.261 54.000 -0.032 0.000 0.895 142 D CB 1.119 41.912 40.800 -0.013 0.000 1.097 142 D HN 0.568 nan 8.370 nan 0.000 0.489 143 R N 3.151 123.620 120.500 -0.051 0.000 2.070 143 R HA -0.258 4.085 4.340 0.005 0.000 0.233 143 R C 2.345 178.714 176.300 0.115 0.000 1.137 143 R CA 2.007 58.180 56.100 0.122 0.000 0.945 143 R CB -0.745 29.559 30.300 0.006 0.000 0.845 143 R HN 0.620 nan 8.270 nan 0.000 0.430 144 Y N -0.488 119.838 120.300 0.042 0.000 2.256 144 Y HA -0.178 4.375 4.550 0.005 0.000 0.288 144 Y C 2.547 178.480 175.900 0.055 0.000 1.155 144 Y CA 2.336 60.462 58.100 0.042 0.000 1.203 144 Y CB -1.395 37.074 38.460 0.015 0.000 0.980 144 Y HN 0.665 nan 8.280 nan 0.000 0.530 145 E N 0.225 120.456 120.200 0.052 0.000 2.046 145 E HA -0.089 4.264 4.350 0.005 0.000 0.190 145 E C 2.274 178.927 176.600 0.088 0.000 0.982 145 E CA 0.890 57.324 56.400 0.056 0.000 0.800 145 E CB -0.787 28.931 29.700 0.030 0.000 0.756 145 E HN 0.753 nan 8.360 nan 0.000 0.449 146 L N -0.129 121.154 121.223 0.100 0.000 2.042 146 L HA -0.264 4.079 4.340 0.005 0.000 0.210 146 L C 3.058 180.015 176.870 0.145 0.000 1.076 146 L CA 2.366 57.279 54.840 0.123 0.000 0.749 146 L CB -0.133 42.013 42.059 0.146 0.000 0.893 146 L HN 0.550 nan 8.230 nan 0.000 0.432 147 Q N -0.009 119.865 119.800 0.122 0.000 2.079 147 Q HA -0.245 4.098 4.340 0.005 0.000 0.200 147 Q C 2.364 178.414 176.000 0.083 0.000 0.974 147 Q CA 2.259 58.119 55.803 0.096 0.000 0.840 147 Q CB 0.030 28.817 28.738 0.083 0.000 0.898 147 Q HN 0.463 nan 8.270 nan 0.000 0.430 148 K N 0.138 120.590 120.400 0.086 0.000 2.026 148 K HA -0.238 4.085 4.320 0.005 0.000 0.208 148 K C 1.657 178.312 176.600 0.091 0.000 1.048 148 K CA 1.794 58.124 56.287 0.072 0.000 0.929 148 K CB -1.481 31.059 32.500 0.066 0.000 0.713 148 K HN 0.577 nan 8.250 nan 0.000 0.439 149 H N 0.461 119.546 119.070 0.025 0.000 2.265 149 H HA 0.009 4.570 4.556 0.008 0.000 0.295 149 H C 1.986 177.326 175.328 0.021 0.000 1.084 149 H CA 2.379 58.440 56.048 0.023 0.000 1.261 149 H CB -0.182 29.596 29.762 0.027 0.000 1.360 149 H HN 0.286 nan 8.280 nan 0.000 0.487 150 L N -1.195 120.069 121.223 0.068 0.000 2.313 150 L HA 0.061 4.404 4.340 0.005 0.000 0.214 150 L C 1.831 178.690 176.870 -0.019 0.000 1.119 150 L CA 0.669 55.509 54.840 -0.000 0.000 0.809 150 L CB -0.235 41.866 42.059 0.070 0.000 0.933 150 L HN 0.727 nan 8.230 nan 0.000 0.449 151 G N 1.350 110.151 108.800 0.002 0.000 2.153 151 G HA2 -0.296 3.667 3.960 0.005 0.000 0.252 151 G HA3 -0.296 3.667 3.960 0.005 0.000 0.252 151 G C 0.206 175.126 174.900 0.032 0.000 0.994 151 G CA 0.665 45.769 45.100 0.006 0.000 0.698 151 G HN 0.502 nan 8.290 nan 0.000 0.521 152 I N -3.701 116.897 120.570 0.047 0.000 2.969 152 I HA 0.766 4.939 4.170 0.005 0.000 0.307 152 I C -2.672 173.478 176.117 0.056 0.000 1.149 152 I CA -3.430 57.918 61.300 0.079 0.000 1.008 152 I CB 2.000 40.062 38.000 0.105 0.000 1.232 152 I HN -0.162 nan 8.210 nan 0.000 0.435 153 P HA 0.175 nan 4.420 nan 0.000 0.265 153 P C -0.878 176.444 177.300 0.037 0.000 1.193 153 P CA -0.056 63.050 63.100 0.011 0.000 0.765 153 P CB 0.817 32.489 31.700 -0.046 0.000 0.823 154 V N 4.425 124.366 119.914 0.045 0.000 2.531 154 V HA 0.387 4.509 4.120 0.005 0.000 0.301 154 V C -0.049 176.088 176.094 0.072 0.000 1.034 154 V CA -0.601 61.721 62.300 0.037 0.000 0.865 154 V CB 2.296 34.160 31.823 0.069 0.000 0.995 154 V HN 0.211 nan 8.190 nan 0.000 0.424 155 V N 4.650 124.568 119.914 0.006 0.000 2.656 155 V HA 0.536 4.659 4.120 0.005 0.000 0.307 155 V C -0.879 175.215 176.094 -0.000 0.000 1.051 155 V CA -0.617 61.725 62.300 0.070 0.000 0.893 155 V CB 1.948 33.783 31.823 0.021 0.000 0.999 155 V HN 0.656 nan 8.190 nan 0.000 0.426 156 F N 2.961 122.906 119.950 -0.008 0.000 2.411 156 F HA 0.599 5.126 4.527 -0.000 0.000 0.355 156 F C 0.850 176.642 175.800 -0.013 0.000 1.117 156 F CA -0.317 57.678 58.000 -0.007 0.000 1.139 156 F CB 1.688 40.685 39.000 -0.005 0.000 1.120 156 F HN 0.577 nan 8.300 nan 0.000 0.493 157 T N -0.621 113.974 114.554 0.069 0.000 2.908 157 T HA 0.665 5.017 4.350 0.005 0.000 0.290 157 T C -0.596 174.124 174.700 0.033 0.000 1.034 157 T CA -0.947 61.173 62.100 0.032 0.000 1.010 157 T CB 1.797 70.654 68.868 -0.018 0.000 1.068 157 T HN 0.479 nan 8.240 nan 0.000 0.481 158 S N 0.894 116.605 115.700 0.019 0.000 2.779 158 S HA 0.402 4.875 4.470 0.005 0.000 0.293 158 S C 1.020 175.616 174.600 -0.006 0.000 1.150 158 S CA -0.696 57.511 58.200 0.012 0.000 1.057 158 S CB 1.000 64.213 63.200 0.021 0.000 1.021 158 S HN 0.708 nan 8.310 nan 0.000 0.485 159 S N 3.161 118.854 115.700 -0.012 0.000 2.419 159 S HA -0.098 4.375 4.470 0.005 0.000 0.235 159 S C 1.798 176.387 174.600 -0.018 0.000 1.019 159 S CA 1.481 59.667 58.200 -0.023 0.000 0.982 159 S CB -0.147 63.044 63.200 -0.015 0.000 0.789 159 S HN 0.667 nan 8.310 nan 0.000 0.490 160 V N 1.618 121.528 119.914 -0.008 0.000 2.323 160 V HA -0.103 4.020 4.120 0.005 0.000 0.244 160 V C 2.685 178.775 176.094 -0.007 0.000 1.041 160 V CA 1.961 64.258 62.300 -0.005 0.000 1.025 160 V CB -1.131 30.692 31.823 0.001 0.000 0.656 160 V HN 0.736 nan 8.190 nan 0.000 0.451 161 T N -3.273 111.279 114.554 -0.005 0.000 3.037 161 T HA 0.334 4.687 4.350 0.005 0.000 0.251 161 T C 1.588 176.283 174.700 -0.009 0.000 1.079 161 T CA 1.016 63.114 62.100 -0.004 0.000 1.067 161 T CB 0.787 69.656 68.868 0.002 0.000 0.948 161 T HN 0.961 nan 8.240 nan 0.000 0.496 162 G N 1.442 110.232 108.800 -0.016 0.000 2.176 162 G HA2 -0.278 3.685 3.960 0.005 0.000 0.253 162 G HA3 -0.278 3.685 3.960 0.005 0.000 0.253 162 G C -0.134 174.755 174.900 -0.018 0.000 0.979 162 G CA 0.221 45.305 45.100 -0.026 0.000 0.641 162 G HN 0.890 nan 8.290 nan 0.000 0.530 163 E N 0.194 120.393 120.200 -0.003 0.000 2.502 163 E HA 0.362 4.715 4.350 0.005 0.000 0.261 163 E C 1.653 178.260 176.600 0.011 0.000 0.974 163 E CA 1.204 57.609 56.400 0.009 0.000 0.936 163 E CB -0.293 29.421 29.700 0.022 0.000 0.926 163 E HN 1.573 nan 8.360 nan 0.000 0.459 164 G N 3.807 112.615 108.800 0.014 0.000 2.205 164 G HA2 -0.311 3.652 3.960 0.005 0.000 0.261 164 G HA3 -0.311 3.652 3.960 0.005 0.000 0.261 164 G C 0.802 175.687 174.900 -0.026 0.000 0.980 164 G CA 0.488 45.597 45.100 0.016 0.000 0.632 164 G HN 0.534 nan 8.290 nan 0.000 0.533 165 L N 0.120 121.312 121.223 -0.050 0.000 2.156 165 L HA 0.029 4.371 4.340 0.005 0.000 0.208 165 L C 2.777 179.565 176.870 -0.137 0.000 1.095 165 L CA 1.512 56.288 54.840 -0.106 0.000 0.770 165 L CB -0.454 41.528 42.059 -0.128 0.000 0.914 165 L HN 0.186 nan 8.230 nan 0.000 0.439 166 E N 0.666 120.819 120.200 -0.079 0.000 2.051 166 E HA -0.211 4.141 4.350 0.005 0.000 0.192 166 E C 2.013 178.563 176.600 -0.084 0.000 0.991 166 E CA 1.226 57.591 56.400 -0.060 0.000 0.799 166 E CB -0.180 29.546 29.700 0.043 0.000 0.748 166 E HN 0.493 nan 8.360 nan 0.000 0.449 167 E N 1.020 121.195 120.200 -0.042 0.000 2.110 167 E HA -0.151 4.202 4.350 0.005 0.000 0.193 167 E C 1.996 178.557 176.600 -0.066 0.000 0.988 167 E CA 0.414 56.796 56.400 -0.030 0.000 0.804 167 E CB -0.268 29.434 29.700 0.002 0.000 0.745 167 E HN 0.068 nan 8.360 nan 0.000 0.458 168 L N 1.234 122.405 121.223 -0.088 0.000 2.027 168 L HA -0.153 4.190 4.340 0.005 0.000 0.206 168 L C 1.620 178.405 176.870 -0.142 0.000 1.074 168 L CA 1.894 56.680 54.840 -0.090 0.000 0.745 168 L CB -0.185 41.822 42.059 -0.087 0.000 0.898 168 L HN -0.062 nan 8.230 nan 0.000 0.433 169 K N -0.733 119.493 120.400 -0.290 0.000 2.148 169 K HA -0.212 4.111 4.320 0.005 0.000 0.204 169 K C 2.031 178.363 176.600 -0.447 0.000 1.050 169 K CA 1.374 57.360 56.287 -0.502 0.000 0.942 169 K CB -0.093 31.709 32.500 -1.164 0.000 0.724 169 K HN 0.279 nan 8.250 nan 0.000 0.446 170 E N 1.401 121.435 120.200 -0.277 0.000 2.110 170 E HA -0.148 4.205 4.350 0.005 0.000 0.193 170 E C 1.684 178.250 176.600 -0.057 0.000 0.988 170 E CA 1.338 57.730 56.400 -0.013 0.000 0.804 170 E CB 0.203 29.934 29.700 0.052 0.000 0.745 170 E HN 0.006 nan 8.360 nan 0.000 0.458 171 K N 0.149 120.497 120.400 -0.085 0.000 2.097 171 K HA -0.061 4.262 4.320 0.005 0.000 0.205 171 K C 2.221 178.779 176.600 -0.071 0.000 1.050 171 K CA 0.927 57.151 56.287 -0.105 0.000 0.938 171 K CB -0.397 32.055 32.500 -0.080 0.000 0.718 171 K HN 0.304 nan 8.250 nan 0.000 0.442 172 I N 1.291 121.844 120.570 -0.028 0.000 2.127 172 I HA -0.272 3.901 4.170 0.005 0.000 0.241 172 I C 2.344 178.422 176.117 -0.066 0.000 1.075 172 I CA 1.382 62.693 61.300 0.018 0.000 1.334 172 I CB -0.572 37.434 38.000 0.010 0.000 1.040 172 I HN -0.068 nan 8.210 nan 0.000 0.405 173 V N -1.595 118.217 119.914 -0.169 0.000 2.515 173 V HA -0.205 3.917 4.120 0.005 0.000 0.250 173 V C 2.043 177.982 176.094 -0.259 0.000 1.058 173 V CA 1.547 63.605 62.300 -0.404 0.000 1.064 173 V CB -0.845 30.672 31.823 -0.510 0.000 0.675 173 V HN 0.422 nan 8.190 nan 0.000 0.461 174 E N -0.566 119.543 120.200 -0.152 0.000 2.051 174 E HA -0.170 4.183 4.350 0.005 0.000 0.192 174 E C 2.126 178.669 176.600 -0.096 0.000 0.991 174 E CA 1.850 58.165 56.400 -0.140 0.000 0.799 174 E CB -0.316 29.269 29.700 -0.193 0.000 0.748 174 E HN 0.716 nan 8.360 nan 0.000 0.449 175 Y N 0.576 120.833 120.300 -0.072 0.000 2.145 175 Y HA -0.189 4.364 4.550 0.004 0.000 0.286 175 Y C 2.363 178.227 175.900 -0.059 0.000 1.145 175 Y CA 0.957 59.026 58.100 -0.053 0.000 1.148 175 Y CB -0.864 37.571 38.460 -0.042 0.000 0.981 175 Y HN 0.040 nan 8.280 nan 0.000 0.507 176 A N -0.066 122.798 122.820 0.074 0.000 1.986 176 A HA -0.208 4.115 4.320 0.005 0.000 0.220 176 A C 1.365 178.960 177.584 0.018 0.000 1.171 176 A CA 1.229 53.273 52.037 0.013 0.000 0.640 176 A CB -0.675 18.266 19.000 -0.099 0.000 0.811 176 A HN 0.531 nan 8.150 nan 0.000 0.451 177 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 177 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 177 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 177 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 177 Q HN 0.000 nan 8.270 nan 0.000 0.481