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 3kmv_1_A DATA FIRST_RESID 10 DATA SEQUENCE KAKFQSYNYP NMYIRHANFD ARIDENVTPE MDSQWELVPG LANSGDGYVS DATA SEQUENCE IQSVNYPGYY LRHSNYDLSL EKNDGTSLFA ESATFKIVPG LADPSYISFQ DATA SEQUENCE SYNFPTRYIR HYNYLLRLDE IVTELDRQDA TFKIIS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.611 176.600 0.018 0.000 0.988 10 K CA 0.000 56.321 56.287 0.056 0.000 0.838 10 K CB 0.000 32.511 32.500 0.018 0.000 1.064 11 A N 3.551 126.353 122.820 -0.031 0.000 2.604 11 A HA 0.656 4.980 4.320 0.006 0.000 0.295 11 A C -1.647 175.741 177.584 -0.328 0.000 1.067 11 A CA -0.920 51.020 52.037 -0.162 0.000 0.683 11 A CB 1.549 20.446 19.000 -0.172 0.000 1.281 11 A HN 0.579 nan 8.150 nan 0.000 0.407 12 K N -0.041 120.187 120.400 -0.286 0.000 2.166 12 K HA 0.721 5.044 4.320 0.006 0.000 0.245 12 K C -1.666 174.742 176.600 -0.320 0.000 0.967 12 K CA -0.310 55.855 56.287 -0.204 0.000 0.863 12 K CB 1.213 33.715 32.500 0.004 0.000 1.107 12 K HN 0.441 nan 8.250 nan 0.000 0.436 13 F N 1.433 121.659 119.950 0.460 0.000 2.445 13 F HA 0.261 4.791 4.527 0.005 0.000 0.348 13 F C 0.166 176.227 175.800 0.436 0.000 1.125 13 F CA -0.708 57.524 58.000 0.387 0.000 0.983 13 F CB 1.575 40.673 39.000 0.164 0.000 1.198 13 F HN 0.326 nan 8.300 nan 0.000 0.436 14 Q N 1.870 121.981 119.800 0.519 0.000 2.243 14 Q HA 0.375 4.718 4.340 0.006 0.000 0.252 14 Q C 0.085 176.265 176.000 0.301 0.000 0.909 14 Q CA -0.467 55.403 55.803 0.111 0.000 0.922 14 Q CB 1.539 30.288 28.738 0.019 0.000 1.215 14 Q HN 0.667 nan 8.270 nan 0.000 0.427 15 S N 2.884 118.661 115.700 0.128 0.000 2.549 15 S HA -0.048 4.425 4.470 0.006 0.000 0.283 15 S C 0.618 175.209 174.600 -0.015 0.000 1.320 15 S CA -0.218 58.014 58.200 0.053 0.000 1.058 15 S CB 0.377 63.551 63.200 -0.043 0.000 0.882 15 S HN 0.761 nan 8.310 nan 0.000 0.498 16 Y N 5.374 125.534 120.300 -0.233 0.000 2.181 16 Y HA -0.156 4.398 4.550 0.005 0.000 0.288 16 Y C 1.975 177.724 175.900 -0.251 0.000 1.146 16 Y CA 2.499 60.422 58.100 -0.294 0.000 1.164 16 Y CB -0.201 37.947 38.460 -0.519 0.000 0.982 16 Y HN 0.878 nan 8.280 nan 0.000 0.515 17 N N -1.891 116.720 118.700 -0.148 0.000 2.392 17 N HA -0.071 4.673 4.740 0.006 0.000 0.177 17 N C -0.836 174.322 175.510 -0.587 0.000 1.066 17 N CA 0.533 53.374 53.050 -0.347 0.000 0.895 17 N CB -0.593 37.785 38.487 -0.182 0.000 0.988 17 N HN 0.365 nan 8.380 nan 0.000 0.457 18 Y N 0.411 120.610 120.300 -0.169 0.000 2.837 18 Y HA 0.449 5.003 4.550 0.007 0.000 0.356 18 Y C -1.932 173.850 175.900 -0.197 0.000 1.035 18 Y CA -2.074 55.915 58.100 -0.185 0.000 1.165 18 Y CB 2.060 40.377 38.460 -0.239 0.000 1.147 18 Y HN -0.006 nan 8.280 nan 0.000 0.628 19 P HA -0.040 nan 4.420 nan 0.000 0.249 19 P C 0.675 177.895 177.300 -0.133 0.000 1.241 19 P CA 0.790 63.815 63.100 -0.126 0.000 0.781 19 P CB 0.240 31.875 31.700 -0.108 0.000 1.088 20 N N -1.076 117.583 118.700 -0.068 0.000 2.270 20 N HA 0.050 4.793 4.740 0.006 0.000 0.198 20 N C 0.111 175.602 175.510 -0.031 0.000 1.117 20 N CA 0.182 53.233 53.050 0.002 0.000 0.845 20 N CB -0.112 38.423 38.487 0.080 0.000 0.980 20 N HN 0.133 nan 8.380 nan 0.000 0.486 21 M N 0.582 120.057 119.600 -0.209 0.000 2.508 21 M HA 0.380 4.863 4.480 0.006 0.000 0.327 21 M C -1.386 174.694 176.300 -0.366 0.000 1.160 21 M CA -0.624 54.600 55.300 -0.126 0.000 0.980 21 M CB 1.795 34.344 32.600 -0.084 0.000 1.693 21 M HN -0.141 nan 8.290 nan 0.000 0.452 22 Y N 0.711 121.108 120.300 0.162 0.000 2.545 22 Y HA 0.516 5.070 4.550 0.005 0.000 0.348 22 Y C -0.041 176.001 175.900 0.237 0.000 1.002 22 Y CA -0.851 57.383 58.100 0.224 0.000 1.039 22 Y CB 1.575 40.143 38.460 0.181 0.000 1.271 22 Y HN 0.523 nan 8.280 nan 0.000 0.467 23 I N 4.007 124.828 120.570 0.419 0.000 2.618 23 I HA 0.163 4.336 4.170 0.006 0.000 0.284 23 I C -0.223 176.211 176.117 0.527 0.000 1.146 23 I CA 0.302 61.786 61.300 0.306 0.000 1.425 23 I CB 0.327 38.352 38.000 0.041 0.000 1.383 23 I HN 0.652 nan 8.210 nan 0.000 0.562 24 R N 4.148 124.907 120.500 0.432 0.000 2.734 24 R HA 0.537 4.881 4.340 0.006 0.000 0.271 24 R C -1.262 175.273 176.300 0.392 0.000 1.021 24 R CA -1.082 55.277 56.100 0.432 0.000 0.893 24 R CB 0.719 31.114 30.300 0.159 0.000 1.244 24 R HN 0.631 nan 8.270 nan 0.000 0.464 25 H N -0.496 118.739 119.070 0.276 0.000 2.472 25 H HA 0.891 5.451 4.556 0.006 0.000 0.338 25 H C -1.201 174.101 175.328 -0.045 0.000 1.133 25 H CA -0.780 55.343 56.048 0.126 0.000 1.216 25 H CB 2.110 31.929 29.762 0.094 0.000 1.497 25 H HN 0.942 nan 8.280 nan 0.000 0.500 26 A N 3.132 125.956 122.820 0.007 0.000 2.429 26 A HA 0.440 4.763 4.320 0.006 0.000 0.289 26 A C -0.180 177.356 177.584 -0.080 0.000 1.043 26 A CA -0.591 51.394 52.037 -0.087 0.000 0.722 26 A CB 0.528 19.499 19.000 -0.047 0.000 1.243 26 A HN 1.012 nan 8.150 nan 0.000 0.415 27 N N 1.006 119.604 118.700 -0.171 0.000 2.708 27 N HA -0.255 4.488 4.740 0.006 0.000 0.249 27 N C -0.041 175.483 175.510 0.023 0.000 1.097 27 N CA 1.673 54.673 53.050 -0.082 0.000 0.710 27 N CB -1.822 36.686 38.487 0.035 0.000 1.032 27 N HN 1.430 nan 8.380 nan 0.000 0.551 28 F N -3.852 116.118 119.950 0.033 0.000 2.825 28 F HA -0.312 4.218 4.527 0.005 0.000 0.358 28 F C 0.869 176.720 175.800 0.085 0.000 0.639 28 F CA 1.176 59.190 58.000 0.023 0.000 1.153 28 F CB -1.814 37.186 39.000 -0.001 0.000 1.610 28 F HN 0.353 nan 8.300 nan 0.000 0.305 29 D N 0.692 121.187 120.400 0.158 0.000 2.264 29 D HA 0.640 5.283 4.640 0.006 0.000 0.249 29 D C 0.017 176.417 176.300 0.167 0.000 1.070 29 D CA 0.432 54.522 54.000 0.150 0.000 0.912 29 D CB 1.310 42.179 40.800 0.114 0.000 1.193 29 D HN 0.300 nan 8.370 nan 0.000 0.427 30 A N 3.416 126.330 122.820 0.157 0.000 2.290 30 A HA 0.762 5.086 4.320 0.006 0.000 0.310 30 A C -0.047 177.616 177.584 0.132 0.000 1.202 30 A CA -0.478 51.651 52.037 0.153 0.000 0.837 30 A CB 0.469 19.513 19.000 0.072 0.000 1.139 30 A HN 0.683 nan 8.150 nan 0.000 0.509 31 R N 1.117 121.709 120.500 0.154 0.000 2.762 31 R HA 0.748 5.091 4.340 0.006 0.000 0.271 31 R C -1.152 175.261 176.300 0.188 0.000 1.038 31 R CA -0.812 55.392 56.100 0.173 0.000 0.906 31 R CB 0.830 31.233 30.300 0.171 0.000 1.259 31 R HN 0.789 nan 8.270 nan 0.000 0.457 32 I N -1.714 118.981 120.570 0.207 0.000 2.648 32 I HA 0.693 4.867 4.170 0.006 0.000 0.304 32 I C -1.111 175.151 176.117 0.241 0.000 1.009 32 I CA -0.746 60.666 61.300 0.187 0.000 1.114 32 I CB 2.251 40.292 38.000 0.068 0.000 1.293 32 I HN 0.461 nan 8.210 nan 0.000 0.449 33 D N 1.899 122.435 120.400 0.226 0.000 2.622 33 D HA 0.226 4.869 4.640 0.006 0.000 0.255 33 D C -1.424 175.014 176.300 0.229 0.000 1.246 33 D CA -0.361 53.785 54.000 0.244 0.000 0.795 33 D CB 2.494 43.395 40.800 0.168 0.000 1.369 33 D HN 0.827 nan 8.370 nan 0.000 0.425 34 E N -0.848 119.476 120.200 0.206 0.000 2.280 34 E HA 0.399 4.753 4.350 0.006 0.000 0.264 34 E C -0.651 176.038 176.600 0.148 0.000 1.064 34 E CA -0.580 55.940 56.400 0.200 0.000 0.900 34 E CB 0.756 30.549 29.700 0.155 0.000 1.123 34 E HN 0.420 nan 8.360 nan 0.000 0.418 35 N N -0.408 118.371 118.700 0.131 0.000 2.705 35 N HA -0.173 4.571 4.740 0.006 0.000 0.255 35 N C -0.966 174.561 175.510 0.029 0.000 1.008 35 N CA 0.327 53.413 53.050 0.060 0.000 0.742 35 N CB -1.122 37.393 38.487 0.046 0.000 0.906 35 N HN 0.288 nan 8.380 nan 0.000 0.541 36 V N 0.894 120.823 119.914 0.025 0.000 2.493 36 V HA 0.147 4.271 4.120 0.006 0.000 0.292 36 V C 1.038 177.097 176.094 -0.058 0.000 1.016 36 V CA 0.760 63.054 62.300 -0.010 0.000 1.097 36 V CB 0.612 32.425 31.823 -0.017 0.000 0.947 36 V HN 0.439 nan 8.190 nan 0.000 0.479 37 T N 4.588 119.104 114.554 -0.064 0.000 2.928 37 T HA 0.597 4.951 4.350 0.006 0.000 0.296 37 T C -2.223 172.421 174.700 -0.094 0.000 1.000 37 T CA -1.599 60.456 62.100 -0.074 0.000 0.989 37 T CB 1.983 70.821 68.868 -0.051 0.000 1.005 37 T HN 0.537 nan 8.240 nan 0.000 0.442 38 P HA 0.195 nan 4.420 nan 0.000 0.272 38 P C 0.727 177.946 177.300 -0.134 0.000 1.223 38 P CA -0.292 62.744 63.100 -0.107 0.000 0.784 38 P CB 1.050 32.687 31.700 -0.104 0.000 0.923 39 E N 1.361 121.485 120.200 -0.126 0.000 2.204 39 E HA -0.133 4.221 4.350 0.006 0.000 0.195 39 E C 1.409 177.898 176.600 -0.185 0.000 0.990 39 E CA 1.073 57.382 56.400 -0.150 0.000 0.821 39 E CB -0.014 29.603 29.700 -0.139 0.000 0.750 39 E HN 0.312 nan 8.360 nan 0.000 0.477 40 M N 0.819 120.312 119.600 -0.177 0.000 2.549 40 M HA -0.102 4.381 4.480 0.006 0.000 0.260 40 M C 0.917 177.054 176.300 -0.272 0.000 1.076 40 M CA 0.857 56.036 55.300 -0.203 0.000 1.090 40 M CB -0.535 31.970 32.600 -0.158 0.000 1.418 40 M HN -0.052 nan 8.290 nan 0.000 0.486 41 D N 0.034 120.245 120.400 -0.316 0.000 2.348 41 D HA -0.039 4.604 4.640 0.006 0.000 0.216 41 D C 1.616 177.656 176.300 -0.434 0.000 0.970 41 D CA 0.828 54.489 54.000 -0.565 0.000 0.889 41 D CB 0.103 40.522 40.800 -0.634 0.000 0.912 41 D HN 0.376 nan 8.370 nan 0.000 0.524 42 S N -0.885 114.648 115.700 -0.278 0.000 2.572 42 S HA 0.134 4.608 4.470 0.006 0.000 0.228 42 S C 0.624 175.070 174.600 -0.258 0.000 0.963 42 S CA -0.533 57.615 58.200 -0.087 0.000 0.939 42 S CB 0.468 63.658 63.200 -0.016 0.000 0.804 42 S HN -0.088 nan 8.310 nan 0.000 0.480 43 Q N 0.778 120.261 119.800 -0.528 0.000 2.256 43 Q HA 0.478 4.822 4.340 0.006 0.000 0.257 43 Q C -1.527 174.047 176.000 -0.710 0.000 0.936 43 Q CA -0.031 55.506 55.803 -0.443 0.000 0.903 43 Q CB 1.392 29.965 28.738 -0.275 0.000 1.263 43 Q HN 0.566 nan 8.270 nan 0.000 0.440 44 W N 0.457 121.729 121.300 -0.046 0.000 3.031 44 W HA 0.389 5.052 4.660 0.005 0.000 0.337 44 W C -0.180 176.376 176.519 0.062 0.000 1.187 44 W CA -0.654 56.727 57.345 0.059 0.000 1.166 44 W CB 1.534 31.116 29.460 0.202 0.000 1.437 44 W HN 0.460 nan 8.180 nan 0.000 0.551 45 E N 1.941 122.364 120.200 0.372 0.000 2.165 45 E HA 0.438 4.792 4.350 0.006 0.000 0.266 45 E C -1.306 175.512 176.600 0.364 0.000 0.889 45 E CA -0.568 56.001 56.400 0.281 0.000 0.756 45 E CB 1.052 30.861 29.700 0.181 0.000 1.131 45 E HN 0.452 nan 8.360 nan 0.000 0.411 46 L N 5.370 126.808 121.223 0.358 0.000 2.313 46 L HA 0.311 4.655 4.340 0.006 0.000 0.282 46 L C 0.081 177.118 176.870 0.280 0.000 1.092 46 L CA -0.587 54.469 54.840 0.360 0.000 0.831 46 L CB 0.716 42.996 42.059 0.369 0.000 1.159 46 L HN 0.389 nan 8.230 nan 0.000 0.442 47 V N 1.970 122.059 119.914 0.291 0.000 3.103 47 V HA 0.686 4.809 4.120 0.006 0.000 0.318 47 V C -2.595 173.625 176.094 0.209 0.000 1.114 47 V CA -2.842 59.603 62.300 0.243 0.000 1.020 47 V CB 1.571 33.565 31.823 0.285 0.000 1.085 47 V HN 0.447 nan 8.190 nan 0.000 0.446 48 P HA 0.225 nan 4.420 nan 0.000 0.266 48 P C 0.354 177.711 177.300 0.095 0.000 1.195 48 P CA 0.705 63.879 63.100 0.123 0.000 0.768 48 P CB 0.249 32.003 31.700 0.090 0.000 0.838 49 G N 2.476 111.320 108.800 0.072 0.000 2.305 49 G HA2 -0.032 3.931 3.960 0.006 0.000 0.243 49 G HA3 -0.032 3.931 3.960 0.006 0.000 0.243 49 G C 1.052 175.885 174.900 -0.111 0.000 1.288 49 G CA -0.341 44.744 45.100 -0.026 0.000 0.901 49 G HN 0.534 nan 8.290 nan 0.000 0.516 50 L N 1.991 123.129 121.223 -0.142 0.000 2.191 50 L HA -0.114 4.230 4.340 0.006 0.000 0.212 50 L C 2.770 179.525 176.870 -0.192 0.000 1.103 50 L CA 1.510 56.255 54.840 -0.159 0.000 0.769 50 L CB -0.100 41.844 42.059 -0.192 0.000 0.908 50 L HN 0.652 nan 8.230 nan 0.000 0.438 51 A N -1.747 120.880 122.820 -0.322 0.000 2.390 51 A HA 0.148 4.471 4.320 0.006 0.000 0.232 51 A C 0.438 177.697 177.584 -0.542 0.000 1.233 51 A CA -0.023 51.779 52.037 -0.391 0.000 0.907 51 A CB 0.139 18.849 19.000 -0.483 0.000 0.967 51 A HN 0.368 nan 8.150 nan 0.000 0.512 52 N N -0.389 118.007 118.700 -0.508 0.000 2.999 52 N HA 0.004 4.747 4.740 0.006 0.000 0.244 52 N C -0.359 175.047 175.510 -0.173 0.000 1.106 52 N CA 0.678 53.464 53.050 -0.440 0.000 1.018 52 N CB 1.252 39.169 38.487 -0.951 0.000 1.600 52 N HN 0.031 nan 8.380 nan 0.000 0.621 53 S N 0.421 116.092 115.700 -0.049 0.000 2.614 53 S HA 0.275 4.749 4.470 0.006 0.000 0.230 53 S C 0.976 175.636 174.600 0.101 0.000 0.952 53 S CA -0.251 57.969 58.200 0.033 0.000 0.949 53 S CB 0.009 63.222 63.200 0.021 0.000 0.786 53 S HN 0.553 nan 8.310 nan 0.000 0.478 54 G N 1.060 109.965 108.800 0.175 0.000 2.554 54 G HA2 0.285 4.249 3.960 0.006 0.000 0.238 54 G HA3 0.285 4.249 3.960 0.006 0.000 0.238 54 G C -0.571 174.443 174.900 0.189 0.000 1.259 54 G CA -0.502 44.730 45.100 0.221 0.000 0.843 54 G HN 0.294 nan 8.290 nan 0.000 0.582 55 D N 0.173 120.629 120.400 0.095 0.000 2.583 55 D HA 0.304 4.947 4.640 0.006 0.000 0.232 55 D C 1.435 177.698 176.300 -0.060 0.000 1.128 55 D CA 1.877 55.897 54.000 0.034 0.000 0.859 55 D CB 0.878 41.691 40.800 0.021 0.000 1.169 55 D HN 0.867 nan 8.370 nan 0.000 0.481 56 G N 1.600 110.366 108.800 -0.056 0.000 2.234 56 G HA2 -0.271 3.692 3.960 0.006 0.000 0.235 56 G HA3 -0.271 3.692 3.960 0.006 0.000 0.235 56 G C -0.097 174.707 174.900 -0.160 0.000 0.997 56 G CA -0.226 44.785 45.100 -0.148 0.000 0.623 56 G HN 0.437 nan 8.290 nan 0.000 0.514 57 Y N 0.745 121.090 120.300 0.075 0.000 2.323 57 Y HA 0.595 5.149 4.550 0.006 0.000 0.331 57 Y C 0.740 176.687 175.900 0.078 0.000 1.092 57 Y CA -0.490 57.650 58.100 0.066 0.000 1.150 57 Y CB 1.902 40.347 38.460 -0.025 0.000 1.200 57 Y HN 0.649 nan 8.280 nan 0.000 0.472 58 V N -0.949 119.155 119.914 0.317 0.000 3.130 58 V HA 0.857 4.980 4.120 0.006 0.000 0.310 58 V C -0.547 175.717 176.094 0.282 0.000 1.158 58 V CA -0.847 61.620 62.300 0.279 0.000 1.029 58 V CB 2.051 34.063 31.823 0.314 0.000 1.057 58 V HN 0.616 nan 8.190 nan 0.000 0.436 59 S N 1.274 117.142 115.700 0.280 0.000 2.600 59 S HA 0.795 5.268 4.470 0.006 0.000 0.300 59 S C -0.636 174.233 174.600 0.449 0.000 1.087 59 S CA -0.591 57.817 58.200 0.347 0.000 0.965 59 S CB 1.587 64.913 63.200 0.210 0.000 1.089 59 S HN 0.727 nan 8.310 nan 0.000 0.496 60 I N 2.144 123.002 120.570 0.479 0.000 2.405 60 I HA 0.325 4.498 4.170 0.006 0.000 0.280 60 I C -0.115 176.297 176.117 0.491 0.000 1.027 60 I CA -0.215 61.295 61.300 0.349 0.000 1.161 60 I CB 1.248 39.193 38.000 -0.091 0.000 1.300 60 I HN 0.481 nan 8.210 nan 0.000 0.463 61 Q N 4.259 124.326 119.800 0.445 0.000 2.241 61 Q HA 0.344 4.687 4.340 0.006 0.000 0.254 61 Q C -0.112 176.101 176.000 0.354 0.000 0.917 61 Q CA -0.416 55.450 55.803 0.106 0.000 0.919 61 Q CB 1.782 30.455 28.738 -0.107 0.000 1.237 61 Q HN 0.634 nan 8.270 nan 0.000 0.434 62 S N 2.425 118.253 115.700 0.214 0.000 2.533 62 S HA 0.055 4.529 4.470 0.006 0.000 0.282 62 S C 0.947 175.474 174.600 -0.122 0.000 1.304 62 S CA -0.543 57.589 58.200 -0.115 0.000 1.063 62 S CB 0.796 63.888 63.200 -0.180 0.000 0.881 62 S HN 0.599 nan 8.310 nan 0.000 0.493 63 V N 4.654 124.439 119.914 -0.216 0.000 2.453 63 V HA -0.091 4.032 4.120 0.006 0.000 0.247 63 V C 2.165 178.179 176.094 -0.133 0.000 1.048 63 V CA 1.899 64.117 62.300 -0.137 0.000 1.049 63 V CB -0.787 30.942 31.823 -0.156 0.000 0.672 63 V HN 0.989 nan 8.190 nan 0.000 0.457 64 N N -1.631 116.984 118.700 -0.142 0.000 2.280 64 N HA -0.051 4.693 4.740 0.006 0.000 0.192 64 N C -0.022 175.303 175.510 -0.308 0.000 1.109 64 N CA 0.256 53.207 53.050 -0.164 0.000 0.855 64 N CB -0.036 38.376 38.487 -0.124 0.000 0.974 64 N HN 0.512 nan 8.380 nan 0.000 0.482 65 Y N 0.822 120.983 120.300 -0.232 0.000 2.748 65 Y HA 0.474 5.027 4.550 0.006 0.000 0.359 65 Y C -2.399 173.441 175.900 -0.099 0.000 1.030 65 Y CA -2.365 55.556 58.100 -0.297 0.000 1.169 65 Y CB 1.496 39.569 38.460 -0.644 0.000 1.127 65 Y HN -0.070 nan 8.280 nan 0.000 0.644 66 P HA 0.091 nan 4.420 nan 0.000 0.265 66 P C 0.934 178.343 177.300 0.182 0.000 1.193 66 P CA 1.573 64.706 63.100 0.055 0.000 0.765 66 P CB 0.827 32.540 31.700 0.022 0.000 0.823 67 G N 0.945 109.782 108.800 0.063 0.000 2.176 67 G HA2 -0.251 3.712 3.960 0.006 0.000 0.253 67 G HA3 -0.251 3.712 3.960 0.006 0.000 0.253 67 G C -0.329 174.639 174.900 0.112 0.000 0.979 67 G CA -0.340 44.830 45.100 0.116 0.000 0.641 67 G HN 0.489 nan 8.290 nan 0.000 0.530 68 Y N -0.790 119.458 120.300 -0.088 0.000 2.409 68 Y HA 0.721 5.274 4.550 0.005 0.000 0.339 68 Y C 0.221 176.112 175.900 -0.016 0.000 1.033 68 Y CA -1.130 57.027 58.100 0.096 0.000 1.094 68 Y CB 1.538 40.079 38.460 0.136 0.000 1.210 68 Y HN 0.140 nan 8.280 nan 0.000 0.456 69 Y N 1.090 121.696 120.300 0.510 0.000 2.588 69 Y HA 0.416 4.969 4.550 0.006 0.000 0.343 69 Y C -0.747 175.353 175.900 0.332 0.000 1.065 69 Y CA -1.309 57.059 58.100 0.447 0.000 1.038 69 Y CB 1.482 40.212 38.460 0.451 0.000 1.297 69 Y HN 0.297 nan 8.280 nan 0.000 0.467 70 L N 3.715 125.150 121.223 0.353 0.000 2.410 70 L HA 0.329 4.673 4.340 0.006 0.000 0.273 70 L C 0.111 177.074 176.870 0.156 0.000 1.144 70 L CA 0.184 55.100 54.840 0.126 0.000 0.863 70 L CB 0.269 42.197 42.059 -0.219 0.000 1.140 70 L HN 0.485 nan 8.230 nan 0.000 0.463 71 R N 2.936 123.472 120.500 0.060 0.000 2.673 71 R HA 0.323 4.666 4.340 0.006 0.000 0.281 71 R C -1.178 175.108 176.300 -0.024 0.000 0.991 71 R CA -0.823 55.206 56.100 -0.119 0.000 0.896 71 R CB 1.808 31.813 30.300 -0.491 0.000 1.201 71 R HN 0.759 nan 8.270 nan 0.000 0.457 72 H N 0.119 119.179 119.070 -0.018 0.000 2.472 72 H HA 0.685 5.245 4.556 0.005 0.000 0.335 72 H C -1.070 174.195 175.328 -0.106 0.000 1.136 72 H CA -0.477 55.558 56.048 -0.022 0.000 1.264 72 H CB 1.451 31.238 29.762 0.041 0.000 1.486 72 H HN 0.594 nan 8.280 nan 0.000 0.517 73 S N 1.363 117.049 115.700 -0.023 0.000 2.535 73 S HA 0.250 4.724 4.470 0.006 0.000 0.272 73 S C -0.591 173.932 174.600 -0.128 0.000 1.149 73 S CA -0.872 57.258 58.200 -0.117 0.000 0.888 73 S CB 0.564 63.691 63.200 -0.121 0.000 1.110 73 S HN 1.009 nan 8.310 nan 0.000 0.463 74 N N 0.719 119.263 118.700 -0.260 0.000 2.696 74 N HA -0.241 4.502 4.740 0.006 0.000 0.249 74 N C -0.821 174.550 175.510 -0.232 0.000 1.090 74 N CA 0.889 53.757 53.050 -0.305 0.000 0.716 74 N CB -1.587 36.826 38.487 -0.124 0.000 1.020 74 N HN 0.824 nan 8.380 nan 0.000 0.548 75 Y N -4.001 116.259 120.300 -0.066 0.000 4.604 75 Y HA -0.289 4.264 4.550 0.005 0.000 0.230 75 Y C 0.567 176.435 175.900 -0.053 0.000 1.066 75 Y CA 1.025 59.055 58.100 -0.116 0.000 1.990 75 Y CB -1.845 36.513 38.460 -0.171 0.000 1.619 75 Y HN 0.400 nan 8.280 nan 0.000 0.649 76 D N 0.295 120.738 120.400 0.072 0.000 2.198 76 D HA 0.533 5.177 4.640 0.006 0.000 0.247 76 D C -0.289 176.063 176.300 0.086 0.000 1.010 76 D CA -0.398 53.643 54.000 0.067 0.000 0.880 76 D CB 1.108 41.933 40.800 0.043 0.000 1.209 76 D HN 0.159 nan 8.370 nan 0.000 0.451 77 L N 2.185 123.456 121.223 0.080 0.000 2.307 77 L HA 0.405 4.749 4.340 0.006 0.000 0.282 77 L C 0.301 177.217 176.870 0.076 0.000 1.051 77 L CA -0.267 54.616 54.840 0.072 0.000 0.804 77 L CB 1.332 43.393 42.059 0.003 0.000 1.197 77 L HN 0.509 nan 8.230 nan 0.000 0.431 78 S N 3.265 119.019 115.700 0.090 0.000 2.732 78 S HA 0.632 5.105 4.470 0.006 0.000 0.293 78 S C -1.055 173.658 174.600 0.188 0.000 1.159 78 S CA -0.886 57.398 58.200 0.140 0.000 0.847 78 S CB 2.062 65.346 63.200 0.141 0.000 1.169 78 S HN 0.380 nan 8.310 nan 0.000 0.501 79 L N 1.153 122.540 121.223 0.273 0.000 2.272 79 L HA 0.710 5.054 4.340 0.006 0.000 0.289 79 L C -0.384 176.747 176.870 0.434 0.000 1.032 79 L CA 0.126 55.181 54.840 0.359 0.000 0.810 79 L CB 0.803 43.039 42.059 0.294 0.000 1.205 79 L HN 0.957 nan 8.230 nan 0.000 0.422 80 E N 3.664 124.129 120.200 0.443 0.000 2.314 80 E HA 0.291 4.644 4.350 0.006 0.000 0.272 80 E C -1.297 175.440 176.600 0.229 0.000 0.884 80 E CA -0.961 55.651 56.400 0.353 0.000 0.753 80 E CB 1.668 31.584 29.700 0.359 0.000 1.213 80 E HN 0.564 nan 8.360 nan 0.000 0.432 81 K N 2.692 122.849 120.400 -0.404 0.000 2.412 81 K HA 0.037 4.360 4.320 0.006 0.000 0.281 81 K C -0.109 176.125 176.600 -0.610 0.000 1.027 81 K CA -0.327 55.442 56.287 -0.863 0.000 0.989 81 K CB 0.403 32.262 32.500 -1.069 0.000 0.935 81 K HN 0.388 nan 8.250 nan 0.000 0.475 82 N N 3.237 121.532 118.700 -0.674 0.000 2.440 82 N HA -0.095 4.648 4.740 0.006 0.000 0.265 82 N C -0.360 174.645 175.510 -0.842 0.000 1.239 82 N CA 0.060 52.292 53.050 -1.362 0.000 0.909 82 N CB 0.732 38.855 38.487 -0.607 0.000 1.066 82 N HN 0.560 nan 8.380 nan 0.000 0.474 83 D N 2.100 122.003 120.400 -0.829 0.000 2.342 83 D HA 0.186 4.829 4.640 0.006 0.000 0.221 83 D C 1.137 177.279 176.300 -0.264 0.000 1.101 83 D CA 0.228 54.000 54.000 -0.379 0.000 0.837 83 D CB -0.423 40.245 40.800 -0.221 0.000 0.938 83 D HN 0.647 nan 8.370 nan 0.000 0.508 84 G N 0.296 108.909 108.800 -0.312 0.000 2.179 84 G HA2 -0.283 3.680 3.960 0.006 0.000 0.260 84 G HA3 -0.283 3.680 3.960 0.006 0.000 0.260 84 G C 0.523 175.364 174.900 -0.098 0.000 0.977 84 G CA 0.574 45.569 45.100 -0.175 0.000 0.641 84 G HN 0.785 nan 8.290 nan 0.000 0.533 85 T N -1.771 112.744 114.554 -0.066 0.000 2.899 85 T HA 0.666 5.019 4.350 0.006 0.000 0.284 85 T C 1.501 176.215 174.700 0.024 0.000 1.004 85 T CA 0.651 62.746 62.100 -0.008 0.000 1.043 85 T CB 1.728 70.606 68.868 0.016 0.000 1.013 85 T HN 0.248 nan 8.240 nan 0.000 0.518 86 S N 0.777 116.479 115.700 0.004 0.000 2.382 86 S HA -0.042 4.432 4.470 0.006 0.000 0.228 86 S C 1.990 176.595 174.600 0.009 0.000 1.027 86 S CA 0.777 58.977 58.200 -0.000 0.000 0.991 86 S CB -0.669 62.525 63.200 -0.011 0.000 0.823 86 S HN 0.615 nan 8.310 nan 0.000 0.469 87 L N -0.055 121.178 121.223 0.016 0.000 2.012 87 L HA -0.144 4.199 4.340 0.006 0.000 0.210 87 L C 2.217 179.080 176.870 -0.011 0.000 1.073 87 L CA 1.597 56.436 54.840 -0.001 0.000 0.748 87 L CB -0.524 41.536 42.059 0.001 0.000 0.891 87 L HN 0.293 nan 8.230 nan 0.000 0.431 88 F N 0.571 120.457 119.950 -0.107 0.000 2.102 88 F HA -0.267 4.263 4.527 0.006 0.000 0.298 88 F C 2.477 178.182 175.800 -0.157 0.000 1.105 88 F CA 1.464 59.387 58.000 -0.128 0.000 1.239 88 F CB -0.178 38.752 39.000 -0.117 0.000 0.991 88 F HN 0.011 nan 8.300 nan 0.000 0.474 89 A N 0.210 123.117 122.820 0.144 0.000 1.883 89 A HA -0.226 4.098 4.320 0.006 0.000 0.217 89 A C 2.120 179.607 177.584 -0.162 0.000 1.186 89 A CA 1.967 54.000 52.037 -0.008 0.000 0.624 89 A CB -0.925 18.058 19.000 -0.028 0.000 0.822 89 A HN 0.566 nan 8.150 nan 0.000 0.444 90 E N 0.219 120.359 120.200 -0.101 0.000 2.110 90 E HA -0.133 4.220 4.350 0.006 0.000 0.193 90 E C 2.046 178.577 176.600 -0.115 0.000 0.988 90 E CA 1.465 57.850 56.400 -0.024 0.000 0.804 90 E CB -0.232 29.500 29.700 0.053 0.000 0.745 90 E HN 0.771 nan 8.360 nan 0.000 0.458 91 S N -0.431 115.098 115.700 -0.284 0.000 2.593 91 S HA 0.280 4.753 4.470 0.006 0.000 0.217 91 S C 1.250 175.534 174.600 -0.526 0.000 0.966 91 S CA 0.242 58.121 58.200 -0.536 0.000 0.914 91 S CB 0.764 63.446 63.200 -0.864 0.000 0.776 91 S HN 0.199 nan 8.310 nan 0.000 0.523 92 A N 0.572 123.088 122.820 -0.506 0.000 2.610 92 A HA 0.527 4.850 4.320 0.006 0.000 0.291 92 A C 0.286 177.662 177.584 -0.346 0.000 1.116 92 A CA -0.397 51.416 52.037 -0.373 0.000 0.963 92 A CB 0.354 19.052 19.000 -0.503 0.000 1.220 92 A HN 0.331 nan 8.150 nan 0.000 0.530 93 T N 0.207 114.389 114.554 -0.620 0.000 2.829 93 T HA 0.715 5.069 4.350 0.006 0.000 0.280 93 T C -1.177 173.092 174.700 -0.718 0.000 0.999 93 T CA 0.004 61.831 62.100 -0.455 0.000 0.983 93 T CB 0.897 69.473 68.868 -0.487 0.000 0.968 93 T HN 0.157 nan 8.240 nan 0.000 0.446 94 F N 1.179 121.247 119.950 0.197 0.000 2.599 94 F HA 0.533 5.063 4.527 0.006 0.000 0.311 94 F C 0.140 176.158 175.800 0.363 0.000 1.076 94 F CA -1.195 56.971 58.000 0.278 0.000 0.937 94 F CB 1.970 41.123 39.000 0.255 0.000 1.282 94 F HN 0.247 nan 8.300 nan 0.000 0.460 95 K N 3.005 123.690 120.400 0.475 0.000 2.211 95 K HA 0.462 4.785 4.320 0.006 0.000 0.275 95 K C -0.890 175.815 176.600 0.175 0.000 1.024 95 K CA -0.528 55.890 56.287 0.218 0.000 0.887 95 K CB 0.724 33.277 32.500 0.088 0.000 1.084 95 K HN 0.508 nan 8.250 nan 0.000 0.463 96 I N 6.340 126.956 120.570 0.077 0.000 2.379 96 I HA 0.050 4.224 4.170 0.006 0.000 0.290 96 I C 0.415 176.513 176.117 -0.032 0.000 1.063 96 I CA -0.163 61.123 61.300 -0.024 0.000 1.351 96 I CB 0.340 38.325 38.000 -0.026 0.000 1.410 96 I HN 0.398 nan 8.210 nan 0.000 0.505 97 V N 5.883 125.786 119.914 -0.019 0.000 3.113 97 V HA 0.707 4.830 4.120 0.006 0.000 0.316 97 V C -2.714 173.372 176.094 -0.012 0.000 1.125 97 V CA -2.658 59.651 62.300 0.015 0.000 1.026 97 V CB 1.618 33.507 31.823 0.110 0.000 1.080 97 V HN 0.411 nan 8.190 nan 0.000 0.444 98 P HA 0.222 nan 4.420 nan 0.000 0.266 98 P C 0.381 177.659 177.300 -0.037 0.000 1.195 98 P CA 0.697 63.789 63.100 -0.014 0.000 0.768 98 P CB 0.213 31.907 31.700 -0.011 0.000 0.838 99 G N 2.550 111.334 108.800 -0.028 0.000 2.265 99 G HA2 -0.044 3.919 3.960 0.006 0.000 0.240 99 G HA3 -0.044 3.919 3.960 0.006 0.000 0.240 99 G C 1.059 175.847 174.900 -0.187 0.000 1.270 99 G CA -0.324 44.724 45.100 -0.087 0.000 0.901 99 G HN 0.524 nan 8.290 nan 0.000 0.507 100 L N 2.141 123.205 121.223 -0.265 0.000 2.201 100 L HA -0.099 4.245 4.340 0.006 0.000 0.212 100 L C 2.922 179.594 176.870 -0.329 0.000 1.105 100 L CA 1.435 56.092 54.840 -0.307 0.000 0.775 100 L CB -0.234 41.579 42.059 -0.410 0.000 0.913 100 L HN 0.657 nan 8.230 nan 0.000 0.440 101 A N -1.868 120.667 122.820 -0.475 0.000 2.147 101 A HA -0.003 4.321 4.320 0.006 0.000 0.211 101 A C 0.372 177.624 177.584 -0.553 0.000 1.160 101 A CA 0.402 52.089 52.037 -0.584 0.000 0.781 101 A CB 0.174 18.607 19.000 -0.947 0.000 0.842 101 A HN 0.338 nan 8.150 nan 0.000 0.475 102 D N -1.550 118.572 120.400 -0.463 0.000 2.548 102 D HA 0.141 4.784 4.640 0.006 0.000 0.214 102 D C -2.781 173.505 176.300 -0.024 0.000 1.345 102 D CA -0.906 52.975 54.000 -0.198 0.000 0.945 102 D CB 1.689 42.382 40.800 -0.179 0.000 1.499 102 D HN -0.075 nan 8.370 nan 0.000 0.579 103 P HA -0.054 nan 4.420 nan 0.000 0.237 103 P C 1.007 178.345 177.300 0.063 0.000 1.178 103 P CA 0.415 63.523 63.100 0.012 0.000 0.766 103 P CB 0.195 31.892 31.700 -0.006 0.000 0.876 104 S N -2.647 113.128 115.700 0.126 0.000 2.522 104 S HA -0.018 4.456 4.470 0.006 0.000 0.227 104 S C 0.925 175.557 174.600 0.054 0.000 0.986 104 S CA -0.132 58.118 58.200 0.083 0.000 0.929 104 S CB -0.943 62.296 63.200 0.066 0.000 0.769 104 S HN 0.087 nan 8.310 nan 0.000 0.529 105 Y N 1.487 121.792 120.300 0.008 0.000 2.486 105 Y HA 0.651 5.205 4.550 0.006 0.000 0.356 105 Y C 0.564 176.452 175.900 -0.021 0.000 1.330 105 Y CA -1.473 56.644 58.100 0.027 0.000 1.557 105 Y CB 0.540 39.020 38.460 0.033 0.000 1.647 105 Y HN 0.205 nan 8.280 nan 0.000 0.585 106 I N -2.075 118.593 120.570 0.164 0.000 2.846 106 I HA 0.773 4.947 4.170 0.006 0.000 0.307 106 I C -1.026 175.045 176.117 -0.077 0.000 1.053 106 I CA -0.558 60.724 61.300 -0.031 0.000 1.050 106 I CB 2.435 40.325 38.000 -0.183 0.000 1.239 106 I HN 0.283 nan 8.210 nan 0.000 0.439 107 S N 2.198 117.803 115.700 -0.159 0.000 2.599 107 S HA 0.683 5.157 4.470 0.006 0.000 0.287 107 S C -1.180 173.340 174.600 -0.132 0.000 1.105 107 S CA -0.391 57.786 58.200 -0.037 0.000 0.899 107 S CB 1.553 64.776 63.200 0.039 0.000 1.100 107 S HN 0.461 nan 8.310 nan 0.000 0.482 108 F N 1.956 122.042 119.950 0.227 0.000 2.347 108 F HA 0.429 4.960 4.527 0.006 0.000 0.366 108 F C 0.452 176.395 175.800 0.238 0.000 1.107 108 F CA -0.501 57.575 58.000 0.127 0.000 1.058 108 F CB 1.223 40.085 39.000 -0.230 0.000 1.236 108 F HN 0.426 nan 8.300 nan 0.000 0.456 109 Q N 2.295 122.287 119.800 0.320 0.000 2.256 109 Q HA 0.314 4.658 4.340 0.006 0.000 0.254 109 Q C 0.084 176.212 176.000 0.214 0.000 0.916 109 Q CA -0.463 55.282 55.803 -0.096 0.000 0.932 109 Q CB 1.511 30.142 28.738 -0.178 0.000 1.207 109 Q HN 0.652 nan 8.270 nan 0.000 0.426 110 S N 2.962 118.740 115.700 0.130 0.000 2.562 110 S HA -0.049 4.425 4.470 0.006 0.000 0.281 110 S C 0.598 175.250 174.600 0.086 0.000 1.333 110 S CA -0.234 58.048 58.200 0.137 0.000 1.052 110 S CB 0.398 63.660 63.200 0.103 0.000 0.884 110 S HN 0.751 nan 8.310 nan 0.000 0.506 111 Y N 5.043 125.268 120.300 -0.126 0.000 2.200 111 Y HA -0.103 4.450 4.550 0.006 0.000 0.290 111 Y C 1.999 177.836 175.900 -0.106 0.000 1.137 111 Y CA 2.458 60.494 58.100 -0.105 0.000 1.163 111 Y CB -0.268 38.041 38.460 -0.253 0.000 0.988 111 Y HN 0.882 nan 8.280 nan 0.000 0.518 112 N N -1.359 117.283 118.700 -0.097 0.000 2.373 112 N HA -0.019 4.724 4.740 0.006 0.000 0.181 112 N C -0.726 174.492 175.510 -0.486 0.000 1.082 112 N CA 0.338 53.210 53.050 -0.297 0.000 0.885 112 N CB -0.538 37.863 38.487 -0.144 0.000 0.977 112 N HN 0.259 nan 8.380 nan 0.000 0.462 113 F N 0.656 120.555 119.950 -0.085 0.000 2.564 113 F HA 0.437 4.968 4.527 0.007 0.000 0.361 113 F C -1.861 173.866 175.800 -0.123 0.000 1.161 113 F CA -1.997 55.952 58.000 -0.084 0.000 1.198 113 F CB 2.274 41.235 39.000 -0.066 0.000 1.424 113 F HN -0.149 nan 8.300 nan 0.000 0.517 114 P HA -0.048 nan 4.420 nan 0.000 0.242 114 P C 1.370 178.614 177.300 -0.094 0.000 1.197 114 P CA 0.904 63.960 63.100 -0.074 0.000 0.765 114 P CB -0.110 31.549 31.700 -0.068 0.000 0.936 115 T N -4.210 110.331 114.554 -0.021 0.000 3.107 115 T HA 0.208 4.562 4.350 0.006 0.000 0.249 115 T C 0.772 175.486 174.700 0.022 0.000 1.096 115 T CA -0.182 61.936 62.100 0.029 0.000 1.012 115 T CB -0.124 68.784 68.868 0.066 0.000 0.977 115 T HN 0.009 nan 8.240 nan 0.000 0.527 116 R N -0.073 120.369 120.500 -0.097 0.000 2.732 116 R HA 0.678 5.021 4.340 0.006 0.000 0.278 116 R C -1.492 174.658 176.300 -0.250 0.000 0.976 116 R CA -0.762 55.305 56.100 -0.055 0.000 0.963 116 R CB 1.360 31.628 30.300 -0.055 0.000 1.150 116 R HN 0.261 nan 8.270 nan 0.000 0.478 117 Y N 0.290 120.646 120.300 0.093 0.000 2.576 117 Y HA 0.405 4.959 4.550 0.005 0.000 0.346 117 Y C 0.279 176.252 175.900 0.123 0.000 1.018 117 Y CA -1.015 57.173 58.100 0.147 0.000 1.050 117 Y CB 1.555 40.087 38.460 0.119 0.000 1.280 117 Y HN 0.299 nan 8.280 nan 0.000 0.474 118 I N 3.600 124.338 120.570 0.279 0.000 2.598 118 I HA 0.187 4.360 4.170 0.006 0.000 0.284 118 I C -0.417 175.892 176.117 0.319 0.000 1.140 118 I CA 0.175 61.556 61.300 0.136 0.000 1.420 118 I CB 0.307 38.214 38.000 -0.155 0.000 1.387 118 I HN 0.595 nan 8.210 nan 0.000 0.553 119 R N 3.903 124.558 120.500 0.258 0.000 2.740 119 R HA 0.476 4.819 4.340 0.006 0.000 0.273 119 R C -0.966 175.520 176.300 0.311 0.000 0.998 119 R CA -1.067 55.215 56.100 0.303 0.000 0.900 119 R CB 0.643 31.033 30.300 0.150 0.000 1.223 119 R HN 0.630 nan 8.270 nan 0.000 0.466 120 H N -0.545 118.697 119.070 0.287 0.000 2.548 120 H HA 0.402 4.961 4.556 0.005 0.000 0.331 120 H C -1.373 174.058 175.328 0.172 0.000 1.093 120 H CA -0.721 55.454 56.048 0.212 0.000 1.367 120 H CB 1.037 30.904 29.762 0.176 0.000 1.455 120 H HN 0.690 nan 8.280 nan 0.000 0.519 121 Y N 5.517 125.870 120.300 0.088 0.000 2.575 121 Y HA 0.199 4.752 4.550 0.004 0.000 0.326 121 Y C -0.158 175.788 175.900 0.077 0.000 0.979 121 Y CA -0.566 57.545 58.100 0.018 0.000 1.286 121 Y CB -0.214 38.266 38.460 0.033 0.000 1.093 121 Y HN 1.038 nan 8.280 nan 0.000 0.501 122 N N 2.134 120.760 118.700 -0.123 0.000 1.156 122 N HA -0.419 4.325 4.740 0.006 0.000 0.125 122 N C 0.513 176.033 175.510 0.016 0.000 0.726 122 N CA 2.386 55.398 53.050 -0.063 0.000 0.887 122 N CB -0.965 37.533 38.487 0.017 0.000 1.163 122 N HN 0.763 nan 8.380 nan 0.000 0.564 123 Y N 1.266 121.606 120.300 0.065 0.000 2.511 123 Y HA 0.360 4.915 4.550 0.007 0.000 0.279 123 Y C 1.061 177.037 175.900 0.126 0.000 1.157 123 Y CA 0.006 58.140 58.100 0.056 0.000 1.300 123 Y CB 0.232 38.704 38.460 0.021 0.000 1.052 123 Y HN 0.153 nan 8.280 nan 0.000 0.529 124 L N 0.946 122.359 121.223 0.316 0.000 2.395 124 L HA 0.225 4.569 4.340 0.006 0.000 0.269 124 L C -0.270 176.747 176.870 0.245 0.000 1.133 124 L CA -0.327 54.665 54.840 0.253 0.000 0.812 124 L CB 0.921 43.122 42.059 0.237 0.000 1.125 124 L HN -0.005 nan 8.230 nan 0.000 0.452 125 L N 3.332 124.664 121.223 0.181 0.000 2.295 125 L HA 0.556 4.899 4.340 0.006 0.000 0.285 125 L C -0.113 176.822 176.870 0.108 0.000 1.035 125 L CA -0.347 54.583 54.840 0.150 0.000 0.806 125 L CB 1.368 43.466 42.059 0.065 0.000 1.214 125 L HN 0.704 nan 8.230 nan 0.000 0.426 126 R N 2.718 123.284 120.500 0.109 0.000 2.831 126 R HA 0.549 4.892 4.340 0.006 0.000 0.266 126 R C -1.662 174.685 176.300 0.077 0.000 1.051 126 R CA -1.052 55.095 56.100 0.078 0.000 0.943 126 R CB 2.313 32.638 30.300 0.041 0.000 1.228 126 R HN 0.302 nan 8.270 nan 0.000 0.467 127 L N 1.827 123.089 121.223 0.066 0.000 2.324 127 L HA 0.422 4.765 4.340 0.006 0.000 0.274 127 L C -1.504 175.353 176.870 -0.022 0.000 1.012 127 L CA -0.068 54.797 54.840 0.041 0.000 0.859 127 L CB 0.870 42.922 42.059 -0.012 0.000 1.224 127 L HN 0.444 nan 8.230 nan 0.000 0.429 128 D N 2.871 123.278 120.400 0.013 0.000 2.419 128 D HA 0.341 4.985 4.640 0.006 0.000 0.234 128 D C -0.578 175.736 176.300 0.023 0.000 1.014 128 D CA -0.499 53.474 54.000 -0.044 0.000 0.919 128 D CB 1.725 42.525 40.800 -0.001 0.000 1.366 128 D HN 0.438 nan 8.370 nan 0.000 0.490 129 E N 0.339 120.520 120.200 -0.033 0.000 2.383 129 E HA 0.241 4.594 4.350 0.006 0.000 0.264 129 E C -0.251 176.380 176.600 0.052 0.000 1.050 129 E CA -0.252 56.173 56.400 0.041 0.000 0.896 129 E CB 1.039 30.731 29.700 -0.013 0.000 0.982 129 E HN 0.205 nan 8.360 nan 0.000 0.424 130 I N 3.415 124.025 120.570 0.066 0.000 2.410 130 I HA 0.092 4.266 4.170 0.006 0.000 0.286 130 I C 0.590 176.686 176.117 -0.035 0.000 1.009 130 I CA -0.150 61.144 61.300 -0.010 0.000 1.111 130 I CB 1.253 39.190 38.000 -0.104 0.000 1.262 130 I HN 0.394 nan 8.210 nan 0.000 0.443 131 V N 3.972 123.862 119.914 -0.039 0.000 2.948 131 V HA 0.043 4.167 4.120 0.006 0.000 0.234 131 V C 1.157 177.220 176.094 -0.052 0.000 1.205 131 V CA 0.867 63.145 62.300 -0.037 0.000 1.234 131 V CB 0.626 32.435 31.823 -0.022 0.000 1.020 131 V HN 0.810 nan 8.190 nan 0.000 0.491 132 T N -1.951 112.570 114.554 -0.056 0.000 2.897 132 T HA 0.324 4.677 4.350 0.006 0.000 0.278 132 T C 0.879 175.529 174.700 -0.084 0.000 0.981 132 T CA 0.249 62.312 62.100 -0.061 0.000 0.973 132 T CB 2.019 70.857 68.868 -0.051 0.000 1.092 132 T HN 0.181 nan 8.240 nan 0.000 0.543 133 E N 0.117 120.269 120.200 -0.081 0.000 2.077 133 E HA -0.083 4.271 4.350 0.006 0.000 0.193 133 E C 1.853 178.387 176.600 -0.111 0.000 0.989 133 E CA 1.372 57.713 56.400 -0.099 0.000 0.800 133 E CB -0.726 28.926 29.700 -0.081 0.000 0.746 133 E HN 0.685 nan 8.360 nan 0.000 0.452 134 L N 0.492 121.660 121.223 -0.092 0.000 2.141 134 L HA -0.154 4.190 4.340 0.006 0.000 0.209 134 L C 1.880 178.674 176.870 -0.126 0.000 1.094 134 L CA 1.247 56.029 54.840 -0.097 0.000 0.763 134 L CB -0.436 41.575 42.059 -0.081 0.000 0.908 134 L HN 0.181 nan 8.230 nan 0.000 0.437 135 D N 0.090 120.423 120.400 -0.112 0.000 2.117 135 D HA -0.162 4.481 4.640 0.006 0.000 0.197 135 D C 2.311 178.516 176.300 -0.159 0.000 0.987 135 D CA 1.101 55.032 54.000 -0.114 0.000 0.829 135 D CB -0.085 40.669 40.800 -0.077 0.000 0.961 135 D HN 0.240 nan 8.370 nan 0.000 0.460 136 R N 0.353 120.743 120.500 -0.185 0.000 2.081 136 R HA -0.092 4.252 4.340 0.006 0.000 0.235 136 R C 2.386 178.503 176.300 -0.304 0.000 1.131 136 R CA 1.002 56.947 56.100 -0.258 0.000 0.960 136 R CB -0.190 29.954 30.300 -0.260 0.000 0.856 136 R HN 0.358 nan 8.270 nan 0.000 0.436 137 Q N 0.281 119.927 119.800 -0.257 0.000 2.119 137 Q HA -0.149 4.195 4.340 0.006 0.000 0.201 137 Q C 1.326 177.211 176.000 -0.193 0.000 0.972 137 Q CA 1.158 56.822 55.803 -0.231 0.000 0.847 137 Q CB 0.020 28.734 28.738 -0.040 0.000 0.903 137 Q HN 0.298 nan 8.270 nan 0.000 0.433 138 D N 0.182 120.449 120.400 -0.221 0.000 2.310 138 D HA -0.072 4.572 4.640 0.006 0.000 0.212 138 D C 0.950 177.122 176.300 -0.212 0.000 0.965 138 D CA 0.875 54.665 54.000 -0.350 0.000 0.879 138 D CB 0.100 40.615 40.800 -0.476 0.000 0.921 138 D HN 0.230 nan 8.370 nan 0.000 0.510 139 A N -0.296 122.405 122.820 -0.199 0.000 2.423 139 A HA 0.217 4.540 4.320 0.006 0.000 0.246 139 A C 0.597 178.071 177.584 -0.183 0.000 1.278 139 A CA -0.048 51.963 52.037 -0.044 0.000 0.903 139 A CB 0.301 19.267 19.000 -0.057 0.000 0.997 139 A HN -0.023 nan 8.150 nan 0.000 0.510 140 T N 0.181 114.421 114.554 -0.523 0.000 2.807 140 T HA 0.671 5.025 4.350 0.006 0.000 0.279 140 T C -1.105 173.200 174.700 -0.658 0.000 0.993 140 T CA 0.007 61.842 62.100 -0.442 0.000 0.970 140 T CB 0.765 69.286 68.868 -0.578 0.000 0.950 140 T HN 0.152 nan 8.240 nan 0.000 0.441 141 F N 1.193 121.262 119.950 0.199 0.000 2.588 141 F HA 0.535 5.065 4.527 0.005 0.000 0.310 141 F C 0.208 176.280 175.800 0.454 0.000 1.082 141 F CA -1.232 56.969 58.000 0.334 0.000 0.929 141 F CB 1.990 41.201 39.000 0.352 0.000 1.254 141 F HN 0.256 nan 8.300 nan 0.000 0.455 142 K N 2.925 123.714 120.400 0.648 0.000 2.227 142 K HA 0.539 4.863 4.320 0.006 0.000 0.280 142 K C -0.812 176.033 176.600 0.409 0.000 1.041 142 K CA -0.341 56.192 56.287 0.410 0.000 0.905 142 K CB 0.685 33.354 32.500 0.281 0.000 1.068 142 K HN 0.625 nan 8.250 nan 0.000 0.470 143 I N 5.924 126.680 120.570 0.310 0.000 2.396 143 I HA 0.100 4.273 4.170 0.006 0.000 0.289 143 I C -0.082 176.134 176.117 0.165 0.000 1.056 143 I CA -0.487 61.003 61.300 0.316 0.000 1.365 143 I CB 0.695 38.866 38.000 0.284 0.000 1.407 143 I HN 0.430 nan 8.210 nan 0.000 0.509 144 I N 6.532 127.178 120.570 0.127 0.000 2.328 144 I HA 0.312 4.486 4.170 0.006 0.000 0.287 144 I C 0.337 176.472 176.117 0.029 0.000 1.012 144 I CA 0.074 61.429 61.300 0.090 0.000 1.195 144 I CB 0.849 38.934 38.000 0.142 0.000 1.350 144 I HN 0.608 nan 8.210 nan 0.000 0.464 145 S N 0.000 115.718 115.700 0.030 0.000 2.498 145 S HA 0.000 4.474 4.470 0.006 0.000 0.327 145 S CA 0.000 58.210 58.200 0.017 0.000 1.107 145 S CB 0.000 63.224 63.200 0.040 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517