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 1epb_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKDFDISKFL GFWYEIAFAS KMGTPGLAHK EEKMGAMVVE LKENLLALTT DATA SEQUENCE TYYSEDHcVL EKVTATEGDG PAKFQVTRLS GKKEVVVEAT DYLTYAIIDI DATA SEQUENCE TSLVAGAVHR TMKLYSRSLD DNGEALYNFR KITSDHGFSE TDLYILKHDL DATA SEQUENCE TcVKVLQSAA 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.118 176.094 0.040 0.000 1.182 3 V CA 0.000 62.311 62.300 0.018 0.000 1.235 3 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 4 K N 1.170 121.626 120.400 0.092 0.000 2.063 4 K HA 0.169 4.487 4.320 -0.004 0.000 0.204 4 K C -0.009 176.668 176.600 0.129 0.000 1.039 4 K CA 0.869 57.202 56.287 0.076 0.000 0.957 4 K CB 0.147 32.683 32.500 0.060 0.000 0.764 4 K HN 0.734 nan 8.250 nan 0.000 0.447 5 D N 0.440 120.935 120.400 0.159 0.000 2.393 5 D HA 0.164 4.801 4.640 -0.004 0.000 0.232 5 D C -1.261 175.218 176.300 0.299 0.000 1.192 5 D CA 0.019 54.114 54.000 0.158 0.000 0.882 5 D CB 0.366 41.209 40.800 0.072 0.000 1.038 5 D HN -0.066 nan 8.370 nan 0.000 0.499 6 F N 2.026 122.054 119.950 0.130 0.000 2.551 6 F HA 0.482 5.008 4.527 -0.002 0.000 0.316 6 F C -1.283 174.633 175.800 0.194 0.000 1.089 6 F CA -1.251 56.873 58.000 0.208 0.000 0.915 6 F CB 2.095 41.167 39.000 0.119 0.000 1.186 6 F HN 0.053 nan 8.300 nan 0.000 0.456 7 D N 4.847 125.035 120.400 -0.353 0.000 2.470 7 D HA 0.210 4.847 4.640 -0.004 0.000 0.233 7 D C 0.179 176.311 176.300 -0.280 0.000 1.372 7 D CA -0.241 53.627 54.000 -0.220 0.000 0.994 7 D CB 1.024 41.788 40.800 -0.059 0.000 1.377 7 D HN 0.413 nan 8.370 nan 0.000 0.586 8 I N 2.308 122.729 120.570 -0.248 0.000 2.756 8 I HA -0.121 4.046 4.170 -0.004 0.000 0.262 8 I C 1.641 177.787 176.117 0.048 0.000 1.225 8 I CA 1.242 62.503 61.300 -0.066 0.000 1.472 8 I CB -0.146 37.880 38.000 0.043 0.000 1.094 8 I HN 0.360 nan 8.210 nan 0.000 0.454 9 S N 0.362 116.060 115.700 -0.003 0.000 2.400 9 S HA -0.165 4.303 4.470 -0.004 0.000 0.232 9 S C 1.863 176.427 174.600 -0.060 0.000 1.025 9 S CA 1.038 59.228 58.200 -0.017 0.000 0.993 9 S CB -0.292 62.891 63.200 -0.029 0.000 0.808 9 S HN 0.478 nan 8.310 nan 0.000 0.478 10 K N 0.193 120.515 120.400 -0.130 0.000 2.365 10 K HA 0.072 4.389 4.320 -0.004 0.000 0.199 10 K C 0.576 176.798 176.600 -0.631 0.000 1.045 10 K CA 0.770 56.832 56.287 -0.376 0.000 0.962 10 K CB -0.144 32.080 32.500 -0.460 0.000 0.759 10 K HN 0.444 nan 8.250 nan 0.000 0.469 11 F N 0.379 120.400 119.950 0.118 0.000 2.682 11 F HA 0.149 4.676 4.527 -0.001 0.000 0.308 11 F C 0.463 176.478 175.800 0.359 0.000 1.093 11 F CA -0.777 57.420 58.000 0.328 0.000 1.244 11 F CB 0.072 39.154 39.000 0.136 0.000 1.052 11 F HN -0.207 nan 8.300 nan 0.000 0.573 12 L N 0.929 122.288 121.223 0.228 0.000 2.543 12 L HA 0.322 4.660 4.340 -0.004 0.000 0.285 12 L C 0.929 177.871 176.870 0.120 0.000 1.236 12 L CA 0.879 55.806 54.840 0.145 0.000 0.871 12 L CB -0.792 41.298 42.059 0.052 0.000 1.121 12 L HN 0.431 nan 8.230 nan 0.000 0.501 13 G N 2.407 111.268 108.800 0.101 0.000 2.396 13 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.254 13 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.254 13 G C -1.050 173.864 174.900 0.024 0.000 1.248 13 G CA -0.544 44.574 45.100 0.029 0.000 1.033 13 G HN 0.485 nan 8.290 nan 0.000 0.502 14 F N 0.671 120.481 119.950 -0.235 0.000 2.411 14 F HA 0.728 5.254 4.527 -0.001 0.000 0.350 14 F C -0.174 175.344 175.800 -0.470 0.000 1.114 14 F CA -0.428 57.412 58.000 -0.266 0.000 1.135 14 F CB 0.801 39.645 39.000 -0.259 0.000 1.120 14 F HN 0.475 nan 8.300 nan 0.000 0.495 15 W N 5.492 126.417 121.300 -0.625 0.000 2.819 15 W HA 0.450 5.110 4.660 0.001 0.000 0.337 15 W C -1.529 174.719 176.519 -0.452 0.000 1.077 15 W CA -0.670 56.484 57.345 -0.318 0.000 1.226 15 W CB 1.271 30.590 29.460 -0.236 0.000 1.419 15 W HN 0.290 nan 8.180 nan 0.000 0.502 16 Y N 1.419 121.930 120.300 0.353 0.000 2.320 16 Y HA 0.188 4.736 4.550 -0.003 0.000 0.334 16 Y C 0.515 176.549 175.900 0.223 0.000 1.055 16 Y CA -0.945 57.302 58.100 0.245 0.000 1.143 16 Y CB 1.123 39.692 38.460 0.181 0.000 1.193 16 Y HN 0.312 nan 8.280 nan 0.000 0.477 17 E N 4.306 124.606 120.200 0.167 0.000 2.052 17 E HA 0.120 4.467 4.350 -0.004 0.000 0.283 17 E C 0.145 176.679 176.600 -0.109 0.000 1.071 17 E CA -0.199 56.069 56.400 -0.221 0.000 0.851 17 E CB 0.385 29.885 29.700 -0.333 0.000 1.066 17 E HN 0.669 nan 8.360 nan 0.000 0.396 18 I N 2.959 123.450 120.570 -0.133 0.000 2.277 18 I HA 0.072 4.239 4.170 -0.004 0.000 0.243 18 I C 1.045 177.084 176.117 -0.130 0.000 1.094 18 I CA 0.899 62.144 61.300 -0.092 0.000 1.393 18 I CB -1.026 36.933 38.000 -0.069 0.000 1.078 18 I HN 0.485 nan 8.210 nan 0.000 0.417 19 A N 0.205 122.861 122.820 -0.273 0.000 2.594 19 A HA 0.691 5.008 4.320 -0.004 0.000 0.291 19 A C -1.268 176.179 177.584 -0.228 0.000 1.105 19 A CA -0.433 51.448 52.037 -0.260 0.000 0.694 19 A CB 1.548 20.333 19.000 -0.359 0.000 1.291 19 A HN 0.164 nan 8.150 nan 0.000 0.410 20 F N -1.632 118.283 119.950 -0.058 0.000 2.643 20 F HA 0.913 5.440 4.527 -0.001 0.000 0.314 20 F C -0.333 175.607 175.800 0.234 0.000 1.096 20 F CA -0.942 57.096 58.000 0.064 0.000 0.953 20 F CB 1.616 40.591 39.000 -0.041 0.000 1.345 20 F HN 1.016 nan 8.300 nan 0.000 0.468 21 A N 1.719 124.671 122.820 0.220 0.000 2.335 21 A HA 0.753 5.070 4.320 -0.004 0.000 0.304 21 A C -0.947 176.608 177.584 -0.048 0.000 1.118 21 A CA -0.212 51.699 52.037 -0.210 0.000 0.757 21 A CB 1.019 19.467 19.000 -0.921 0.000 1.188 21 A HN 1.346 nan 8.150 nan 0.000 0.460 22 S N 2.575 118.475 115.700 0.333 0.000 2.541 22 S HA 0.621 5.089 4.470 -0.004 0.000 0.271 22 S C -0.714 174.198 174.600 0.520 0.000 1.133 22 S CA -0.748 57.756 58.200 0.507 0.000 0.876 22 S CB 1.199 64.670 63.200 0.452 0.000 1.105 22 S HN 0.575 nan 8.310 nan 0.000 0.470 23 K N 1.141 121.800 120.400 0.432 0.000 0.000 23 K HA 0.866 5.184 4.320 -0.004 0.000 0.000 23 K C 0.655 177.364 176.600 0.181 0.000 0.000 23 K CA 0.043 56.477 56.287 0.246 0.000 0.000 23 K CB 0.900 33.464 32.500 0.106 0.000 0.000 23 K HN 1.181 nan 8.250 nan 0.000 0.000 24 M N -1.907 nan 119.600 nan 0.000 0.000 24 M HA 0.519 4.996 4.480 -0.004 0.000 0.000 24 M C -0.536 nan 176.300 nan 0.000 0.000 24 M CA -0.200 55.142 55.300 0.070 0.000 0.000 24 M CB 1.141 nan 32.600 nan 0.000 0.000 24 M HN 0.729 nan 8.290 nan 0.000 0.000 25 G N -1.937 nan 108.800 nan 0.000 0.000 25 G HA2 1.113 5.070 3.960 -0.004 0.000 0.000 25 G HA3 1.113 5.070 3.960 -0.004 0.000 0.000 25 G C -0.403 nan 174.900 nan 0.000 0.000 25 G CA 1.194 46.345 45.100 0.084 0.000 0.000 25 G HN 3.285 nan 8.290 nan 0.000 0.000 26 T N -2.645 nan 114.554 nan 0.000 0.000 26 T HA 1.134 5.482 4.350 -0.004 0.000 0.000 26 T C -1.734 nan 174.700 nan 0.000 0.000 26 T CA 0.739 62.847 62.100 0.015 0.000 0.000 26 T CB 0.633 nan 68.868 nan 0.000 0.000 26 T HN 2.695 nan 8.240 nan 0.000 0.000 27 P HA 1.055 5.472 4.420 -0.004 0.000 0.000 27 P C -0.742 nan 177.300 nan 0.000 0.000 27 P CA 0.403 63.509 63.100 0.010 0.000 0.000 27 P CB 0.758 nan 31.700 nan 0.000 0.000 28 G N -2.910 nan 108.800 nan 0.000 0.000 28 G HA2 0.971 4.928 3.960 -0.004 0.000 0.000 28 G HA3 0.971 4.928 3.960 -0.004 0.000 0.000 28 G C -0.758 nan 174.900 nan 0.000 0.000 28 G CA 0.878 45.931 45.100 -0.079 0.000 0.000 28 G HN 2.352 nan 8.290 nan 0.000 0.000 29 L N -2.722 nan 121.223 nan 0.000 0.000 29 L HA 1.113 5.450 4.340 -0.004 0.000 0.000 29 L C -0.004 nan 176.870 nan 0.000 0.000 29 L CA 0.184 55.102 54.840 0.130 0.000 0.000 29 L CB 0.505 nan 42.059 nan 0.000 0.000 29 L HN 2.959 nan 8.230 nan 0.000 0.000 30 A N -2.225 nan 122.820 nan 0.000 0.000 30 A HA 1.306 5.623 4.320 -0.004 0.000 0.000 30 A C -0.287 nan 177.584 nan 0.000 0.000 30 A CA 1.227 53.416 52.037 0.253 0.000 0.000 30 A CB -0.213 nan 19.000 nan 0.000 0.000 30 A HN 3.752 nan 8.150 nan 0.000 0.000 31 H N -2.605 nan 119.070 nan 0.000 0.000 31 H HA 1.115 5.668 4.556 -0.004 0.000 0.000 31 H C -0.414 nan 175.328 nan 0.000 0.000 31 H CA 0.749 56.868 56.048 0.118 0.000 0.000 31 H CB -0.446 nan 29.762 nan 0.000 0.000 31 H HN 2.749 nan 8.280 nan 0.000 0.000 32 K N -0.176 nan 120.400 nan 0.000 0.000 32 K HA 0.748 5.065 4.320 -0.004 0.000 0.000 32 K C -1.303 nan 176.600 nan 0.000 0.000 32 K CA 0.120 56.463 56.287 0.092 0.000 0.000 32 K CB 0.662 nan 32.500 nan 0.000 0.000 32 K HN 1.480 nan 8.250 nan 0.000 0.000 33 E N -0.149 120.076 120.200 0.042 0.000 0.000 33 E HA 0.238 4.586 4.350 -0.004 0.000 0.000 33 E C -1.603 174.959 176.600 -0.063 0.000 0.000 33 E CA -0.905 55.489 56.400 -0.011 0.000 0.000 33 E CB 1.951 31.622 29.700 -0.047 0.000 0.000 33 E HN 0.668 nan 8.360 nan 0.000 0.000 34 E N 1.699 121.891 120.200 -0.012 0.000 2.373 34 E HA 0.169 4.517 4.350 -0.004 0.000 0.267 34 E C -1.082 175.462 176.600 -0.094 0.000 1.032 34 E CA 0.250 56.663 56.400 0.022 0.000 0.889 34 E CB 0.707 30.458 29.700 0.085 0.000 0.984 34 E HN 0.163 nan 8.360 nan 0.000 0.425 35 K N 3.348 123.687 120.400 -0.102 0.000 2.316 35 K HA 0.283 4.600 4.320 -0.004 0.000 0.251 35 K C -0.250 176.377 176.600 0.045 0.000 0.934 35 K CA -0.959 55.272 56.287 -0.094 0.000 0.802 35 K CB 1.815 34.186 32.500 -0.215 0.000 1.171 35 K HN 0.586 nan 8.250 nan 0.000 0.426 36 M N 1.391 121.019 119.600 0.047 0.000 2.252 36 M HA 0.078 4.555 4.480 -0.004 0.000 0.333 36 M C 0.289 176.658 176.300 0.115 0.000 1.111 36 M CA 0.665 56.007 55.300 0.070 0.000 1.140 36 M CB 0.545 33.159 32.600 0.023 0.000 1.538 36 M HN 0.787 nan 8.290 nan 0.000 0.448 37 G N 2.111 110.980 108.800 0.116 0.000 2.531 37 G HA2 0.833 4.790 3.960 -0.004 0.000 0.313 37 G HA3 0.833 4.790 3.960 -0.004 0.000 0.313 37 G C -1.607 173.372 174.900 0.133 0.000 1.238 37 G CA -0.278 44.902 45.100 0.133 0.000 0.994 37 G HN 1.050 nan 8.290 nan 0.000 0.493 38 A N -0.843 122.036 122.820 0.099 0.000 2.586 38 A HA 0.781 5.099 4.320 -0.004 0.000 0.290 38 A C -1.105 176.398 177.584 -0.136 0.000 1.086 38 A CA -0.503 51.487 52.037 -0.078 0.000 0.665 38 A CB 1.541 20.413 19.000 -0.214 0.000 1.279 38 A HN 1.070 nan 8.150 nan 0.000 0.423 39 M N 0.849 120.194 119.600 -0.425 0.000 2.413 39 M HA 0.570 5.047 4.480 -0.004 0.000 0.287 39 M C -2.181 173.844 176.300 -0.458 0.000 1.186 39 M CA -0.522 54.582 55.300 -0.327 0.000 0.927 39 M CB 2.159 34.564 32.600 -0.325 0.000 1.715 39 M HN 0.581 nan 8.290 nan 0.000 0.478 40 V N 4.262 124.027 119.914 -0.249 0.000 2.487 40 V HA 0.518 4.635 4.120 -0.004 0.000 0.298 40 V C -0.725 175.334 176.094 -0.058 0.000 1.028 40 V CA -0.723 61.507 62.300 -0.116 0.000 0.860 40 V CB 1.821 33.637 31.823 -0.013 0.000 0.991 40 V HN 0.645 nan 8.190 nan 0.000 0.427 41 V N 5.031 124.949 119.914 0.006 0.000 2.350 41 V HA 0.510 4.627 4.120 -0.004 0.000 0.276 41 V C -0.022 176.082 176.094 0.015 0.000 1.028 41 V CA -0.453 61.843 62.300 -0.006 0.000 0.860 41 V CB 1.174 33.019 31.823 0.038 0.000 0.990 41 V HN 0.945 nan 8.190 nan 0.000 0.453 42 E N 3.398 123.594 120.200 -0.006 0.000 2.336 42 E HA 0.616 4.963 4.350 -0.004 0.000 0.267 42 E C -1.488 175.110 176.600 -0.005 0.000 0.906 42 E CA -1.130 55.273 56.400 0.005 0.000 0.781 42 E CB 2.841 32.544 29.700 0.006 0.000 1.261 42 E HN 0.407 nan 8.360 nan 0.000 0.436 43 L N 2.270 123.496 121.223 0.005 0.000 2.294 43 L HA 0.383 4.720 4.340 -0.004 0.000 0.283 43 L C -1.170 175.706 176.870 0.010 0.000 1.015 43 L CA -0.299 54.546 54.840 0.009 0.000 0.831 43 L CB 0.603 42.672 42.059 0.017 0.000 1.217 43 L HN 0.419 nan 8.230 nan 0.000 0.420 44 K N 4.228 124.633 120.400 0.010 0.000 2.483 44 K HA 0.352 4.669 4.320 -0.004 0.000 0.256 44 K C -0.475 176.133 176.600 0.015 0.000 0.961 44 K CA -0.283 56.010 56.287 0.010 0.000 0.873 44 K CB 0.743 33.247 32.500 0.007 0.000 1.107 44 K HN 0.550 nan 8.250 nan 0.000 0.432 45 E N 3.937 124.146 120.200 0.015 0.000 2.228 45 E HA -0.321 4.026 4.350 -0.004 0.000 0.213 45 E C -0.759 175.855 176.600 0.023 0.000 1.282 45 E CA 1.052 57.463 56.400 0.017 0.000 0.707 45 E CB -1.365 28.344 29.700 0.015 0.000 1.150 45 E HN 1.029 nan 8.360 nan 0.000 0.362 46 N N -2.218 116.499 118.700 0.028 0.000 2.863 46 N HA -0.249 4.489 4.740 -0.004 0.000 0.245 46 N C 0.221 175.761 175.510 0.049 0.000 1.001 46 N CA 1.509 54.583 53.050 0.040 0.000 0.901 46 N CB -1.016 37.494 38.487 0.038 0.000 1.124 46 N HN 0.347 nan 8.380 nan 0.000 0.582 47 L N 0.536 121.782 121.223 0.039 0.000 2.322 47 L HA 0.588 4.925 4.340 -0.004 0.000 0.269 47 L C 0.112 176.997 176.870 0.024 0.000 1.012 47 L CA -0.983 53.882 54.840 0.041 0.000 0.815 47 L CB 1.514 43.591 42.059 0.030 0.000 1.295 47 L HN -0.102 nan 8.230 nan 0.000 0.438 48 L N 1.935 123.165 121.223 0.011 0.000 2.257 48 L HA 0.584 4.922 4.340 -0.004 0.000 0.290 48 L C 0.007 176.851 176.870 -0.043 0.000 1.044 48 L CA 0.009 54.824 54.840 -0.041 0.000 0.810 48 L CB 1.105 43.091 42.059 -0.121 0.000 1.193 48 L HN 0.659 nan 8.230 nan 0.000 0.425 49 A N 6.469 129.268 122.820 -0.034 0.000 2.301 49 A HA 0.824 5.141 4.320 -0.004 0.000 0.312 49 A C -1.084 176.474 177.584 -0.044 0.000 1.182 49 A CA -0.437 51.584 52.037 -0.026 0.000 0.826 49 A CB 0.438 19.431 19.000 -0.011 0.000 1.134 49 A HN 0.681 nan 8.150 nan 0.000 0.501 50 L N 1.446 122.641 121.223 -0.046 0.000 2.431 50 L HA 0.615 4.953 4.340 -0.004 0.000 0.266 50 L C -0.607 176.238 176.870 -0.041 0.000 0.978 50 L CA -0.448 54.353 54.840 -0.064 0.000 0.822 50 L CB 2.853 44.856 42.059 -0.093 0.000 1.310 50 L HN 0.627 nan 8.230 nan 0.000 0.409 51 T N 0.114 114.642 114.554 -0.044 0.000 2.890 51 T HA 0.523 4.871 4.350 -0.004 0.000 0.295 51 T C -0.183 174.495 174.700 -0.036 0.000 0.993 51 T CA -0.694 61.392 62.100 -0.024 0.000 0.979 51 T CB 1.521 70.385 68.868 -0.008 0.000 0.967 51 T HN 0.706 nan 8.240 nan 0.000 0.441 52 T N 0.014 114.567 114.554 -0.001 0.000 2.945 52 T HA 0.801 5.148 4.350 -0.004 0.000 0.286 52 T C -0.137 174.592 174.700 0.048 0.000 1.025 52 T CA -0.789 61.332 62.100 0.035 0.000 1.039 52 T CB 2.050 70.986 68.868 0.113 0.000 1.068 52 T HN 0.443 nan 8.240 nan 0.000 0.497 53 T N 1.087 115.683 114.554 0.070 0.000 2.907 53 T HA 0.728 5.075 4.350 -0.004 0.000 0.292 53 T C -1.922 172.855 174.700 0.128 0.000 1.043 53 T CA -0.647 61.460 62.100 0.011 0.000 1.003 53 T CB 0.846 69.724 68.868 0.016 0.000 1.084 53 T HN 0.858 nan 8.240 nan 0.000 0.483 54 Y N 0.529 120.821 120.300 -0.014 0.000 2.677 54 Y HA 0.658 5.205 4.550 -0.005 0.000 0.334 54 Y C -1.980 173.922 175.900 0.004 0.000 1.196 54 Y CA -1.735 56.360 58.100 -0.008 0.000 1.059 54 Y CB 0.488 38.903 38.460 -0.075 0.000 1.315 54 Y HN 0.623 nan 8.280 nan 0.000 0.455 55 Y N 1.825 122.164 120.300 0.065 0.000 2.299 55 Y HA 0.614 5.161 4.550 -0.004 0.000 0.326 55 Y C -0.099 175.811 175.900 0.016 0.000 1.164 55 Y CA 0.147 58.222 58.100 -0.040 0.000 1.234 55 Y CB 1.520 39.988 38.460 0.013 0.000 1.219 55 Y HN 0.783 nan 8.280 nan 0.000 0.497 56 S N 4.467 119.795 115.700 -0.621 0.000 2.649 56 S HA 0.353 4.820 4.470 -0.004 0.000 0.274 56 S C -1.770 172.523 174.600 -0.512 0.000 1.176 56 S CA -0.813 57.154 58.200 -0.389 0.000 0.988 56 S CB 0.181 63.230 63.200 -0.251 0.000 1.071 56 S HN 0.764 nan 8.310 nan 0.000 0.478 57 E N 2.897 122.941 120.200 -0.260 0.000 0.981 57 E HA -0.190 4.157 4.350 -0.004 0.000 0.304 57 E C 0.220 176.775 176.600 -0.075 0.000 1.010 57 E CA 1.375 57.710 56.400 -0.109 0.000 1.090 57 E CB -1.479 28.224 29.700 0.004 0.000 0.712 57 E HN 0.780 nan 8.360 nan 0.000 0.321 58 D N 0.117 120.409 120.400 -0.180 0.000 2.758 58 D HA -0.279 4.358 4.640 -0.004 0.000 0.191 58 D C -0.251 175.999 176.300 -0.083 0.000 1.036 58 D CA 2.403 56.396 54.000 -0.012 0.000 1.030 58 D CB -0.603 40.231 40.800 0.058 0.000 1.109 58 D HN 0.968 nan 8.370 nan 0.000 0.430 59 H N -1.829 116.917 119.070 -0.542 0.000 2.768 59 H HA 0.597 5.150 4.556 -0.005 0.000 0.371 59 H C -0.579 174.556 175.328 -0.321 0.000 1.151 59 H CA -0.947 54.931 56.048 -0.283 0.000 1.165 59 H CB 0.582 30.241 29.762 -0.171 0.000 1.722 59 H HN 0.045 nan 8.280 nan 0.000 0.543 60 c N 3.256 121.788 118.600 -0.112 0.000 2.459 60 c HA 0.205 4.772 4.570 -0.004 0.000 0.358 60 c C 0.906 174.808 174.090 -0.313 0.000 1.162 60 c CA -0.659 55.595 56.329 -0.125 0.000 1.559 60 c CB -1.523 41.008 42.510 0.035 0.000 2.132 60 c HN 0.433 nan 8.230 nan 0.000 0.536 61 V N 5.757 125.295 119.914 -0.628 0.000 2.655 61 V HA 0.097 4.214 4.120 -0.004 0.000 0.300 61 V C 0.358 176.191 176.094 -0.435 0.000 1.044 61 V CA 0.389 62.329 62.300 -0.600 0.000 1.095 61 V CB 0.749 31.977 31.823 -0.992 0.000 0.952 61 V HN 0.636 nan 8.190 nan 0.000 0.485 62 L N 5.407 126.499 121.223 -0.218 0.000 2.298 62 L HA 0.515 4.852 4.340 -0.004 0.000 0.284 62 L C -0.011 176.815 176.870 -0.073 0.000 1.013 62 L CA -0.171 54.597 54.840 -0.120 0.000 0.824 62 L CB 1.413 43.438 42.059 -0.056 0.000 1.221 62 L HN 0.659 nan 8.230 nan 0.000 0.418 63 E N 3.440 123.623 120.200 -0.029 0.000 2.165 63 E HA 0.302 4.649 4.350 -0.004 0.000 0.266 63 E C -1.093 175.515 176.600 0.014 0.000 0.889 63 E CA -0.989 55.421 56.400 0.016 0.000 0.756 63 E CB 1.805 31.552 29.700 0.077 0.000 1.131 63 E HN 0.304 nan 8.360 nan 0.000 0.411 64 K N 0.901 121.306 120.400 0.008 0.000 2.265 64 K HA 0.552 4.869 4.320 -0.004 0.000 0.267 64 K C -0.777 175.825 176.600 0.004 0.000 0.994 64 K CA -0.658 55.631 56.287 0.003 0.000 0.860 64 K CB 1.367 33.868 32.500 0.002 0.000 1.099 64 K HN 0.105 nan 8.250 nan 0.000 0.448 65 V N 1.324 121.236 119.914 -0.003 0.000 3.102 65 V HA 0.599 4.717 4.120 -0.004 0.000 0.312 65 V C -0.575 175.513 176.094 -0.010 0.000 1.135 65 V CA -0.940 61.358 62.300 -0.003 0.000 1.022 65 V CB 2.498 34.319 31.823 -0.003 0.000 1.056 65 V HN 0.909 nan 8.190 nan 0.000 0.436 66 T N 1.883 116.436 114.554 -0.002 0.000 2.841 66 T HA 0.788 5.135 4.350 -0.004 0.000 0.283 66 T C -0.449 174.256 174.700 0.009 0.000 1.000 66 T CA -0.301 61.799 62.100 -0.000 0.000 0.977 66 T CB 1.637 70.510 68.868 0.008 0.000 0.979 66 T HN 1.100 nan 8.240 nan 0.000 0.446 67 A N 2.478 125.305 122.820 0.012 0.000 2.371 67 A HA 0.786 5.104 4.320 -0.004 0.000 0.311 67 A C -0.085 177.555 177.584 0.093 0.000 1.068 67 A CA -0.749 51.318 52.037 0.049 0.000 0.744 67 A CB 1.097 20.107 19.000 0.016 0.000 1.239 67 A HN 0.693 nan 8.150 nan 0.000 0.435 68 T N 2.517 117.142 114.554 0.117 0.000 2.859 68 T HA 0.463 4.811 4.350 -0.004 0.000 0.281 68 T C -0.171 174.625 174.700 0.161 0.000 1.005 68 T CA -0.633 61.537 62.100 0.117 0.000 1.025 68 T CB 1.207 70.114 68.868 0.066 0.000 0.977 68 T HN 0.755 nan 8.240 nan 0.000 0.458 69 E N 1.738 122.033 120.200 0.158 0.000 2.360 69 E HA 0.283 4.630 4.350 -0.004 0.000 0.269 69 E C -0.101 176.478 176.600 -0.036 0.000 1.022 69 E CA -0.689 55.757 56.400 0.076 0.000 0.887 69 E CB 0.823 30.561 29.700 0.062 0.000 0.990 69 E HN 0.750 nan 8.360 nan 0.000 0.426 70 G N 3.767 112.480 108.800 -0.145 0.000 2.788 70 G HA2 0.243 4.200 3.960 -0.004 0.000 0.327 70 G HA3 0.243 4.200 3.960 -0.004 0.000 0.327 70 G C -0.243 174.576 174.900 -0.135 0.000 1.249 70 G CA -0.407 44.628 45.100 -0.109 0.000 1.063 70 G HN 0.788 nan 8.290 nan 0.000 0.497 71 D N 2.105 122.452 120.400 -0.089 0.000 2.904 71 D HA -0.115 4.523 4.640 -0.004 0.000 0.231 71 D C 0.912 177.151 176.300 -0.101 0.000 1.185 71 D CA 1.157 55.111 54.000 -0.077 0.000 0.783 71 D CB -1.147 39.616 40.800 -0.062 0.000 0.961 71 D HN 1.780 nan 8.370 nan 0.000 0.409 72 G N 2.412 111.156 108.800 -0.094 0.000 2.594 72 G HA2 -0.350 3.607 3.960 -0.004 0.000 0.297 72 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.297 72 G C -0.826 173.968 174.900 -0.175 0.000 1.273 72 G CA 1.177 46.224 45.100 -0.090 0.000 0.974 72 G HN 0.497 nan 8.290 nan 0.000 0.552 73 P HA 0.075 nan 4.420 nan 0.000 0.208 73 P C 1.134 178.312 177.300 -0.203 0.000 1.195 73 P CA 3.115 66.171 63.100 -0.073 0.000 0.927 73 P CB -0.135 31.546 31.700 -0.031 0.000 0.778 74 A N -0.884 121.675 122.820 -0.436 0.000 2.793 74 A HA 0.266 4.584 4.320 -0.004 0.000 0.301 74 A C 0.282 177.397 177.584 -0.781 0.000 1.172 74 A CA -0.322 51.216 52.037 -0.832 0.000 0.973 74 A CB -0.436 17.877 19.000 -1.145 0.000 1.164 74 A HN 0.098 nan 8.150 nan 0.000 0.542 75 K N 0.184 120.073 120.400 -0.853 0.000 2.274 75 K HA 0.673 4.991 4.320 -0.004 0.000 0.262 75 K C -1.592 174.472 176.600 -0.893 0.000 0.961 75 K CA -0.205 55.715 56.287 -0.612 0.000 0.833 75 K CB 1.577 33.882 32.500 -0.326 0.000 1.102 75 K HN 0.285 nan 8.250 nan 0.000 0.436 76 F N 0.679 120.582 119.950 -0.078 0.000 2.611 76 F HA 0.427 4.945 4.527 -0.015 0.000 0.324 76 F C 0.022 175.797 175.800 -0.041 0.000 1.061 76 F CA -0.927 57.045 58.000 -0.048 0.000 0.954 76 F CB 1.859 40.828 39.000 -0.052 0.000 1.301 76 F HN 0.145 nan 8.300 nan 0.000 0.482 77 Q N 1.146 121.033 119.800 0.144 0.000 2.315 77 Q HA 0.562 4.899 4.340 -0.004 0.000 0.273 77 Q C -1.623 174.420 176.000 0.072 0.000 1.053 77 Q CA -0.695 55.150 55.803 0.071 0.000 0.817 77 Q CB 3.167 31.925 28.738 0.032 0.000 1.326 77 Q HN 0.461 nan 8.270 nan 0.000 0.423 78 V N 2.119 122.061 119.914 0.046 0.000 2.376 78 V HA 0.351 4.469 4.120 -0.004 0.000 0.287 78 V C -0.469 175.639 176.094 0.022 0.000 1.015 78 V CA -0.449 61.870 62.300 0.033 0.000 0.834 78 V CB 1.852 33.689 31.823 0.024 0.000 1.001 78 V HN 0.726 nan 8.190 nan 0.000 0.428 79 T N 5.908 120.474 114.554 0.020 0.000 2.762 79 T HA 0.464 4.811 4.350 -0.004 0.000 0.303 79 T C 0.249 174.956 174.700 0.012 0.000 0.977 79 T CA -0.543 61.566 62.100 0.014 0.000 0.961 79 T CB 0.542 69.418 68.868 0.013 0.000 0.944 79 T HN 0.389 nan 8.240 nan 0.000 0.481 80 R N 1.776 122.283 120.500 0.011 0.000 2.606 80 R HA 0.420 4.757 4.340 -0.004 0.000 0.249 80 R C 0.349 176.653 176.300 0.008 0.000 1.127 80 R CA -1.098 55.008 56.100 0.011 0.000 1.133 80 R CB 0.645 30.953 30.300 0.013 0.000 1.243 80 R HN 0.558 nan 8.270 nan 0.000 0.558 81 L N 2.339 123.567 121.223 0.007 0.000 2.774 81 L HA -0.081 4.256 4.340 -0.004 0.000 0.284 81 L C 0.174 177.045 176.870 0.002 0.000 1.149 81 L CA 0.507 55.350 54.840 0.005 0.000 1.069 81 L CB -0.309 41.753 42.059 0.005 0.000 1.407 81 L HN 0.638 nan 8.230 nan 0.000 0.460 82 S N 2.692 118.393 115.700 0.001 0.000 3.268 82 S HA -0.187 4.281 4.470 -0.004 0.000 0.347 82 S C 0.595 175.192 174.600 -0.005 0.000 0.925 82 S CA 0.608 58.807 58.200 -0.002 0.000 1.286 82 S CB -0.935 62.263 63.200 -0.003 0.000 0.890 82 S HN 0.926 nan 8.310 nan 0.000 0.495 83 G N 0.842 109.640 108.800 -0.003 0.000 3.003 83 G HA2 0.517 4.474 3.960 -0.004 0.000 0.293 83 G HA3 0.517 4.474 3.960 -0.004 0.000 0.293 83 G C -0.734 174.164 174.900 -0.002 0.000 1.553 83 G CA -0.832 44.264 45.100 -0.007 0.000 1.078 83 G HN 0.339 nan 8.290 nan 0.000 0.550 84 K N 1.776 122.173 120.400 -0.005 0.000 2.118 84 K HA 0.614 4.931 4.320 -0.004 0.000 0.264 84 K C 0.045 176.647 176.600 0.004 0.000 1.000 84 K CA -0.291 55.996 56.287 0.001 0.000 0.929 84 K CB 0.819 33.318 32.500 -0.002 0.000 1.021 84 K HN 0.332 nan 8.250 nan 0.000 0.463 85 K N 2.059 122.466 120.400 0.012 0.000 2.375 85 K HA 0.253 4.570 4.320 -0.004 0.000 0.249 85 K C -1.302 175.311 176.600 0.021 0.000 0.942 85 K CA -0.979 55.318 56.287 0.017 0.000 0.806 85 K CB 2.034 34.546 32.500 0.019 0.000 1.227 85 K HN 0.577 nan 8.250 nan 0.000 0.430 86 E N 1.815 122.027 120.200 0.020 0.000 2.216 86 E HA 0.293 4.640 4.350 -0.004 0.000 0.260 86 E C -1.881 174.732 176.600 0.023 0.000 0.880 86 E CA -0.795 55.615 56.400 0.017 0.000 0.765 86 E CB 1.753 31.455 29.700 0.004 0.000 1.174 86 E HN 0.350 nan 8.360 nan 0.000 0.417 87 V N 5.066 125.006 119.914 0.043 0.000 2.531 87 V HA 0.722 4.840 4.120 -0.004 0.000 0.301 87 V C -1.533 174.590 176.094 0.049 0.000 1.034 87 V CA -0.437 61.891 62.300 0.046 0.000 0.865 87 V CB 1.674 33.526 31.823 0.049 0.000 0.995 87 V HN 0.547 nan 8.190 nan 0.000 0.424 88 V N 6.489 126.393 119.914 -0.018 0.000 2.604 88 V HA 0.454 4.571 4.120 -0.004 0.000 0.305 88 V C -0.136 175.884 176.094 -0.123 0.000 1.043 88 V CA -0.693 61.553 62.300 -0.090 0.000 0.888 88 V CB 2.160 33.931 31.823 -0.087 0.000 0.995 88 V HN 0.767 nan 8.190 nan 0.000 0.429 89 V N 4.483 124.256 119.914 -0.234 0.000 2.387 89 V HA 0.185 4.302 4.120 -0.004 0.000 0.260 89 V C 1.254 177.221 176.094 -0.211 0.000 1.054 89 V CA -0.026 62.097 62.300 -0.294 0.000 0.967 89 V CB 0.517 31.988 31.823 -0.588 0.000 1.036 89 V HN 0.915 nan 8.190 nan 0.000 0.481 90 E N 3.258 123.391 120.200 -0.112 0.000 2.046 90 E HA 0.104 4.452 4.350 -0.004 0.000 0.190 90 E C 0.749 177.334 176.600 -0.024 0.000 0.982 90 E CA 1.264 57.638 56.400 -0.044 0.000 0.800 90 E CB 0.419 30.119 29.700 -0.001 0.000 0.756 90 E HN 0.818 nan 8.360 nan 0.000 0.449 91 A N -0.487 122.324 122.820 -0.014 0.000 2.594 91 A HA 0.603 4.920 4.320 -0.004 0.000 0.295 91 A C -0.816 176.723 177.584 -0.076 0.000 1.071 91 A CA -0.190 51.861 52.037 0.022 0.000 0.685 91 A CB 2.325 21.429 19.000 0.173 0.000 1.285 91 A HN -0.028 nan 8.150 nan 0.000 0.405 92 T N -0.103 114.303 114.554 -0.247 0.000 3.128 92 T HA 0.428 4.776 4.350 -0.004 0.000 0.363 92 T C -1.233 173.117 174.700 -0.583 0.000 1.610 92 T CA 0.284 61.999 62.100 -0.641 0.000 1.126 92 T CB 1.170 69.710 68.868 -0.546 0.000 1.416 92 T HN 0.928 nan 8.240 nan 0.000 0.480 93 D N 2.211 122.236 120.400 -0.624 0.000 2.328 93 D HA 0.089 4.726 4.640 -0.004 0.000 0.221 93 D C 0.568 176.919 176.300 0.084 0.000 1.072 93 D CA -0.026 53.915 54.000 -0.098 0.000 0.850 93 D CB -0.481 40.400 40.800 0.134 0.000 0.922 93 D HN 0.717 nan 8.370 nan 0.000 0.516 94 Y N -1.546 118.845 120.300 0.151 0.000 4.881 94 Y HA -0.285 4.262 4.550 -0.004 0.000 0.241 94 Y C 1.018 176.924 175.900 0.009 0.000 0.985 94 Y CA 0.936 59.160 58.100 0.207 0.000 1.976 94 Y CB -1.738 36.822 38.460 0.166 0.000 1.528 94 Y HN 0.311 nan 8.280 nan 0.000 0.581 95 L N -1.197 120.110 121.223 0.141 0.000 2.598 95 L HA 0.188 4.526 4.340 -0.004 0.000 0.205 95 L C 1.915 178.856 176.870 0.118 0.000 1.054 95 L CA 1.697 56.592 54.840 0.092 0.000 0.934 95 L CB -0.155 41.967 42.059 0.104 0.000 1.704 95 L HN 0.228 nan 8.230 nan 0.000 0.491 96 T N -2.182 112.486 114.554 0.190 0.000 3.038 96 T HA 0.222 4.570 4.350 -0.004 0.000 0.244 96 T C 0.346 175.318 174.700 0.454 0.000 1.016 96 T CA 0.738 62.996 62.100 0.264 0.000 1.098 96 T CB -0.149 68.885 68.868 0.277 0.000 0.954 96 T HN 0.313 nan 8.240 nan 0.000 0.469 97 Y N 0.421 120.959 120.300 0.395 0.000 2.638 97 Y HA 0.854 5.400 4.550 -0.005 0.000 0.339 97 Y C -1.208 174.849 175.900 0.262 0.000 1.084 97 Y CA -2.157 56.177 58.100 0.390 0.000 1.068 97 Y CB 1.284 39.874 38.460 0.217 0.000 1.294 97 Y HN 0.249 nan 8.280 nan 0.000 0.480 98 A N 2.109 124.975 122.820 0.078 0.000 2.488 98 A HA 0.684 5.002 4.320 -0.004 0.000 0.295 98 A C -1.798 175.846 177.584 0.101 0.000 1.045 98 A CA -0.667 51.297 52.037 -0.121 0.000 0.703 98 A CB 0.724 19.498 19.000 -0.375 0.000 1.271 98 A HN 0.748 nan 8.150 nan 0.000 0.400 99 I N 3.570 124.233 120.570 0.154 0.000 2.336 99 I HA 0.367 4.534 4.170 -0.004 0.000 0.292 99 I C -0.593 175.555 176.117 0.052 0.000 0.991 99 I CA -0.577 60.827 61.300 0.174 0.000 1.227 99 I CB 1.164 39.340 38.000 0.294 0.000 1.366 99 I HN 0.399 nan 8.210 nan 0.000 0.466 100 I N 4.987 125.597 120.570 0.067 0.000 2.493 100 I HA 0.343 4.511 4.170 -0.004 0.000 0.298 100 I C -0.390 175.737 176.117 0.016 0.000 0.998 100 I CA -0.414 60.894 61.300 0.014 0.000 1.137 100 I CB 1.671 39.701 38.000 0.050 0.000 1.310 100 I HN 0.485 nan 8.210 nan 0.000 0.445 101 D N 6.342 126.727 120.400 -0.026 0.000 2.425 101 D HA 0.517 5.155 4.640 -0.004 0.000 0.240 101 D C -0.840 175.458 176.300 -0.003 0.000 1.080 101 D CA -0.267 53.711 54.000 -0.037 0.000 0.836 101 D CB 1.070 41.809 40.800 -0.101 0.000 1.125 101 D HN 0.272 nan 8.370 nan 0.000 0.525 102 I N 2.608 123.192 120.570 0.023 0.000 2.362 102 I HA 0.285 4.452 4.170 -0.004 0.000 0.289 102 I C 0.026 176.173 176.117 0.051 0.000 0.994 102 I CA -0.543 60.776 61.300 0.031 0.000 1.158 102 I CB 2.042 40.058 38.000 0.026 0.000 1.315 102 I HN 0.113 nan 8.210 nan 0.000 0.451 103 T N 4.397 118.975 114.554 0.041 0.000 2.770 103 T HA 0.502 4.849 4.350 -0.004 0.000 0.283 103 T C -0.246 174.475 174.700 0.035 0.000 0.988 103 T CA -0.664 61.463 62.100 0.046 0.000 0.957 103 T CB 1.203 70.089 68.868 0.030 0.000 0.930 103 T HN 0.575 nan 8.240 nan 0.000 0.443 104 S N 2.749 118.476 115.700 0.045 0.000 2.536 104 S HA 0.691 5.158 4.470 -0.004 0.000 0.298 104 S C -0.923 173.656 174.600 -0.035 0.000 1.083 104 S CA -0.904 57.310 58.200 0.023 0.000 0.995 104 S CB 1.757 64.994 63.200 0.062 0.000 1.058 104 S HN 0.638 nan 8.310 nan 0.000 0.488 105 L N 2.665 123.861 121.223 -0.046 0.000 2.324 105 L HA 0.559 4.897 4.340 -0.004 0.000 0.274 105 L C -1.479 175.348 176.870 -0.073 0.000 1.012 105 L CA -0.457 54.332 54.840 -0.085 0.000 0.859 105 L CB 0.758 42.784 42.059 -0.055 0.000 1.224 105 L HN 0.539 nan 8.230 nan 0.000 0.429 106 V N 5.645 125.483 119.914 -0.128 0.000 2.270 106 V HA 0.440 4.558 4.120 -0.004 0.000 0.263 106 V C 1.024 177.073 176.094 -0.074 0.000 1.066 106 V CA -0.268 61.994 62.300 -0.064 0.000 0.857 106 V CB 0.563 32.382 31.823 -0.006 0.000 1.099 106 V HN 0.979 nan 8.190 nan 0.000 0.476 107 A N 4.128 126.922 122.820 -0.043 0.000 2.261 107 A HA 0.033 4.351 4.320 -0.004 0.000 0.282 107 A C 1.758 179.316 177.584 -0.043 0.000 1.403 107 A CA 1.454 53.472 52.037 -0.032 0.000 0.753 107 A CB -1.334 17.658 19.000 -0.014 0.000 1.125 107 A HN 2.362 nan 8.150 nan 0.000 0.358 108 G N -1.154 107.611 108.800 -0.058 0.000 2.956 108 G HA2 0.213 4.170 3.960 -0.004 0.000 0.210 108 G HA3 0.213 4.170 3.960 -0.004 0.000 0.210 108 G C 0.999 175.839 174.900 -0.098 0.000 1.316 108 G CA 0.938 46.002 45.100 -0.059 0.000 0.819 108 G HN 2.477 nan 8.290 nan 0.000 0.544 109 A N 1.111 123.846 122.820 -0.141 0.000 2.522 109 A HA 0.574 4.892 4.320 -0.004 0.000 0.256 109 A C 0.561 177.902 177.584 -0.405 0.000 1.086 109 A CA 0.699 52.585 52.037 -0.253 0.000 0.763 109 A CB 0.522 19.335 19.000 -0.312 0.000 1.024 109 A HN 1.294 nan 8.150 nan 0.000 0.502 110 V N 5.021 124.763 119.914 -0.287 0.000 2.567 110 V HA 0.373 4.491 4.120 -0.004 0.000 0.289 110 V C -0.187 175.786 176.094 -0.202 0.000 1.049 110 V CA -0.256 61.916 62.300 -0.214 0.000 0.969 110 V CB 1.063 32.840 31.823 -0.077 0.000 0.995 110 V HN 0.923 nan 8.190 nan 0.000 0.471 111 H N 4.101 123.179 119.070 0.014 0.000 2.759 111 H HA 0.586 5.144 4.556 0.003 0.000 0.354 111 H C -0.667 174.688 175.328 0.045 0.000 1.074 111 H CA -0.887 55.177 56.048 0.027 0.000 1.226 111 H CB 1.678 31.447 29.762 0.012 0.000 1.648 111 H HN 0.537 nan 8.280 nan 0.000 0.529 112 R N 1.867 122.492 120.500 0.208 0.000 2.422 112 R HA 0.485 4.822 4.340 -0.004 0.000 0.307 112 R C -0.728 175.759 176.300 0.312 0.000 1.004 112 R CA -0.471 55.745 56.100 0.194 0.000 0.882 112 R CB 1.622 31.998 30.300 0.127 0.000 1.164 112 R HN 0.414 nan 8.270 nan 0.000 0.489 113 T N 3.674 118.362 114.554 0.223 0.000 2.856 113 T HA 0.530 4.878 4.350 -0.004 0.000 0.283 113 T C -0.180 174.575 174.700 0.092 0.000 1.008 113 T CA -0.634 61.567 62.100 0.168 0.000 0.997 113 T CB 1.385 70.287 68.868 0.056 0.000 0.992 113 T HN 0.253 nan 8.240 nan 0.000 0.454 114 M N 2.678 122.275 119.600 -0.005 0.000 2.465 114 M HA 0.547 5.025 4.480 -0.004 0.000 0.316 114 M C -0.621 175.803 176.300 0.207 0.000 1.121 114 M CA -0.812 54.495 55.300 0.011 0.000 0.934 114 M CB 2.407 34.871 32.600 -0.225 0.000 1.692 114 M HN 0.401 nan 8.290 nan 0.000 0.444 115 K N 1.985 122.506 120.400 0.201 0.000 2.482 115 K HA 0.649 4.966 4.320 -0.004 0.000 0.257 115 K C -1.638 174.861 176.600 -0.168 0.000 0.969 115 K CA -0.836 55.444 56.287 -0.012 0.000 0.842 115 K CB 3.106 35.496 32.500 -0.184 0.000 1.359 115 K HN 0.597 nan 8.250 nan 0.000 0.441 116 L N 3.242 124.115 121.223 -0.582 0.000 2.316 116 L HA 0.452 4.789 4.340 -0.004 0.000 0.280 116 L C -1.577 175.113 176.870 -0.299 0.000 1.006 116 L CA -0.676 53.884 54.840 -0.468 0.000 0.836 116 L CB 0.472 42.037 42.059 -0.823 0.000 1.221 116 L HN 0.634 nan 8.230 nan 0.000 0.418 117 Y N 2.559 122.842 120.300 -0.029 0.000 2.387 117 Y HA 0.475 5.021 4.550 -0.008 0.000 0.330 117 Y C 0.377 176.478 175.900 0.335 0.000 1.133 117 Y CA -0.098 58.058 58.100 0.093 0.000 1.152 117 Y CB 2.204 40.614 38.460 -0.083 0.000 1.215 117 Y HN 0.490 nan 8.280 nan 0.000 0.466 118 S N 1.752 117.874 115.700 0.703 0.000 2.540 118 S HA 0.398 4.865 4.470 -0.004 0.000 0.275 118 S C 0.342 175.303 174.600 0.601 0.000 1.123 118 S CA -0.880 57.714 58.200 0.656 0.000 0.907 118 S CB 1.104 64.537 63.200 0.390 0.000 1.081 118 S HN 0.773 nan 8.310 nan 0.000 0.476 119 R N 1.417 122.090 120.500 0.288 0.000 2.285 119 R HA 0.088 4.426 4.340 -0.004 0.000 0.213 119 R C 0.510 176.958 176.300 0.247 0.000 1.068 119 R CA 0.370 56.468 56.100 -0.003 0.000 1.004 119 R CB -0.158 30.004 30.300 -0.231 0.000 0.873 119 R HN 0.474 nan 8.270 nan 0.000 0.467 120 S N -0.560 115.271 115.700 0.219 0.000 2.569 120 S HA 0.368 4.835 4.470 -0.004 0.000 0.280 120 S C 0.409 174.978 174.600 -0.051 0.000 1.111 120 S CA -0.747 57.477 58.200 0.040 0.000 0.887 120 S CB 1.476 64.704 63.200 0.047 0.000 1.095 120 S HN 0.067 nan 8.310 nan 0.000 0.476 121 L N 2.268 123.366 121.223 -0.209 0.000 2.591 121 L HA 0.370 4.708 4.340 -0.004 0.000 0.228 121 L C -0.048 176.853 176.870 0.052 0.000 1.133 121 L CA 0.174 54.920 54.840 -0.158 0.000 0.880 121 L CB -0.251 41.651 42.059 -0.263 0.000 1.033 121 L HN 0.545 nan 8.230 nan 0.000 0.450 122 D N -1.120 119.297 120.400 0.029 0.000 2.477 122 D HA 0.134 4.772 4.640 -0.004 0.000 0.234 122 D C -0.493 175.835 176.300 0.047 0.000 1.048 122 D CA -0.735 53.292 54.000 0.045 0.000 0.959 122 D CB 1.584 42.392 40.800 0.014 0.000 1.408 122 D HN -0.183 nan 8.370 nan 0.000 0.496 123 D N 0.124 120.546 120.400 0.038 0.000 2.810 123 D HA -0.182 4.455 4.640 -0.004 0.000 0.224 123 D C -0.202 176.130 176.300 0.054 0.000 1.222 123 D CA 0.483 54.506 54.000 0.038 0.000 0.698 123 D CB -0.845 39.977 40.800 0.035 0.000 0.961 123 D HN 0.245 nan 8.370 nan 0.000 0.403 124 N N -0.199 118.532 118.700 0.052 0.000 2.234 124 N HA 0.195 4.932 4.740 -0.004 0.000 0.227 124 N C 1.743 177.267 175.510 0.024 0.000 1.151 124 N CA 0.580 53.661 53.050 0.052 0.000 0.865 124 N CB 0.602 39.127 38.487 0.063 0.000 1.066 124 N HN 0.442 nan 8.380 nan 0.000 0.515 125 G N 1.177 109.990 108.800 0.021 0.000 2.446 125 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.217 125 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.217 125 G C 1.488 176.405 174.900 0.029 0.000 1.168 125 G CA 0.815 45.924 45.100 0.014 0.000 0.771 125 G HN 0.305 nan 8.290 nan 0.000 0.551 126 E N 0.733 120.948 120.200 0.026 0.000 2.051 126 E HA 0.043 4.391 4.350 -0.004 0.000 0.192 126 E C 2.732 179.317 176.600 -0.026 0.000 0.991 126 E CA 1.456 57.884 56.400 0.047 0.000 0.799 126 E CB -0.519 29.209 29.700 0.047 0.000 0.748 126 E HN 0.289 nan 8.360 nan 0.000 0.449 127 A N 0.377 123.100 122.820 -0.161 0.000 1.908 127 A HA -0.155 4.162 4.320 -0.004 0.000 0.218 127 A C 2.288 179.768 177.584 -0.174 0.000 1.181 127 A CA 1.475 53.253 52.037 -0.432 0.000 0.627 127 A CB -0.779 17.989 19.000 -0.387 0.000 0.818 127 A HN 0.350 nan 8.150 nan 0.000 0.445 128 L N -2.250 118.951 121.223 -0.035 0.000 2.093 128 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 128 L C 2.556 179.515 176.870 0.149 0.000 1.085 128 L CA 1.420 56.292 54.840 0.054 0.000 0.755 128 L CB -0.465 41.621 42.059 0.046 0.000 0.904 128 L HN 0.582 nan 8.230 nan 0.000 0.435 129 Y N 1.083 121.374 120.300 -0.016 0.000 2.200 129 Y HA -0.204 4.344 4.550 -0.003 0.000 0.290 129 Y C 2.409 178.308 175.900 -0.001 0.000 1.137 129 Y CA 1.363 59.459 58.100 -0.006 0.000 1.163 129 Y CB -0.272 38.179 38.460 -0.015 0.000 0.988 129 Y HN 0.217 nan 8.280 nan 0.000 0.518 130 N N -0.289 118.377 118.700 -0.057 0.000 2.223 130 N HA -0.200 4.538 4.740 -0.004 0.000 0.185 130 N C 1.733 177.221 175.510 -0.038 0.000 1.016 130 N CA 1.321 54.295 53.050 -0.126 0.000 0.863 130 N CB -0.929 37.498 38.487 -0.101 0.000 0.983 130 N HN 0.408 nan 8.380 nan 0.000 0.429 131 F N 2.150 122.021 119.950 -0.131 0.000 2.146 131 F HA -0.038 4.484 4.527 -0.008 0.000 0.298 131 F C 2.139 177.880 175.800 -0.097 0.000 1.096 131 F CA 1.240 59.180 58.000 -0.100 0.000 1.275 131 F CB -0.044 38.900 39.000 -0.094 0.000 1.008 131 F HN -0.080 nan 8.300 nan 0.000 0.480 132 R N 0.229 120.696 120.500 -0.055 0.000 2.092 132 R HA -0.129 4.209 4.340 -0.004 0.000 0.231 132 R C 2.169 178.361 176.300 -0.180 0.000 1.119 132 R CA 1.661 57.681 56.100 -0.134 0.000 0.970 132 R CB -0.331 29.958 30.300 -0.019 0.000 0.864 132 R HN 0.268 nan 8.270 nan 0.000 0.440 133 K N 0.491 120.760 120.400 -0.220 0.000 2.025 133 K HA -0.086 4.231 4.320 -0.004 0.000 0.207 133 K C 2.062 178.588 176.600 -0.123 0.000 1.049 133 K CA 1.251 57.419 56.287 -0.198 0.000 0.933 133 K CB -0.124 32.216 32.500 -0.266 0.000 0.714 133 K HN 0.098 nan 8.250 nan 0.000 0.438 134 I N 1.200 121.702 120.570 -0.112 0.000 2.252 134 I HA -0.252 3.915 4.170 -0.004 0.000 0.245 134 I C 2.513 178.625 176.117 -0.008 0.000 1.102 134 I CA 1.478 62.763 61.300 -0.026 0.000 1.385 134 I CB -0.354 37.650 38.000 0.006 0.000 1.064 134 I HN 0.341 nan 8.210 nan 0.000 0.414 135 T N -2.220 112.207 114.554 -0.211 0.000 2.951 135 T HA -0.105 4.242 4.350 -0.004 0.000 0.268 135 T C 1.980 176.716 174.700 0.060 0.000 1.073 135 T CA 1.073 63.074 62.100 -0.165 0.000 1.134 135 T CB -0.556 67.938 68.868 -0.624 0.000 0.884 135 T HN 0.426 nan 8.240 nan 0.000 0.479 136 S N 2.003 117.689 115.700 -0.024 0.000 2.383 136 S HA -0.136 4.331 4.470 -0.004 0.000 0.227 136 S C 1.704 176.313 174.600 0.015 0.000 1.026 136 S CA 0.960 59.164 58.200 0.008 0.000 0.981 136 S CB -0.606 62.574 63.200 -0.033 0.000 0.818 136 S HN 0.432 nan 8.310 nan 0.000 0.472 137 D N 1.052 121.450 120.400 -0.004 0.000 2.218 137 D HA -0.097 4.540 4.640 -0.004 0.000 0.204 137 D C 1.284 177.525 176.300 -0.099 0.000 0.976 137 D CA 1.049 55.016 54.000 -0.054 0.000 0.853 137 D CB -0.401 40.351 40.800 -0.080 0.000 0.939 137 D HN 0.581 nan 8.370 nan 0.000 0.481 138 H N -0.641 118.451 119.070 0.035 0.000 2.524 138 H HA 0.228 4.781 4.556 -0.004 0.000 0.280 138 H C 1.123 176.441 175.328 -0.016 0.000 1.018 138 H CA 0.666 56.750 56.048 0.059 0.000 1.165 138 H CB 0.675 30.541 29.762 0.173 0.000 1.411 138 H HN 0.187 nan 8.280 nan 0.000 0.569 139 G N 0.704 109.527 108.800 0.039 0.000 2.130 139 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.216 139 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.216 139 G C -0.325 174.472 174.900 -0.172 0.000 0.999 139 G CA -0.348 44.693 45.100 -0.098 0.000 0.686 139 G HN 0.190 nan 8.290 nan 0.000 0.515 140 F N 1.592 121.526 119.950 -0.027 0.000 2.480 140 F HA 0.698 5.219 4.527 -0.010 0.000 0.329 140 F C 0.962 176.723 175.800 -0.066 0.000 1.091 140 F CA -0.155 57.818 58.000 -0.045 0.000 0.972 140 F CB 2.030 40.985 39.000 -0.074 0.000 1.150 140 F HN 0.253 nan 8.300 nan 0.000 0.467 141 S N 0.498 116.281 115.700 0.138 0.000 2.713 141 S HA 0.261 4.728 4.470 -0.004 0.000 0.283 141 S C 0.956 175.560 174.600 0.007 0.000 1.161 141 S CA -0.676 57.551 58.200 0.045 0.000 0.999 141 S CB 1.482 64.693 63.200 0.017 0.000 1.039 141 S HN 0.821 nan 8.310 nan 0.000 0.548 142 E N 0.578 120.759 120.200 -0.032 0.000 2.187 142 E HA -0.186 4.161 4.350 -0.004 0.000 0.199 142 E C 1.334 177.863 176.600 -0.118 0.000 1.004 142 E CA 1.747 58.105 56.400 -0.070 0.000 0.813 142 E CB -0.459 29.210 29.700 -0.052 0.000 0.736 142 E HN 0.804 nan 8.360 nan 0.000 0.468 143 T N 0.862 115.362 114.554 -0.090 0.000 2.915 143 T HA -0.108 4.239 4.350 -0.004 0.000 0.269 143 T C 0.790 175.379 174.700 -0.185 0.000 1.071 143 T CA 1.237 63.267 62.100 -0.117 0.000 1.132 143 T CB -0.111 68.729 68.868 -0.046 0.000 0.878 143 T HN 0.202 nan 8.240 nan 0.000 0.479 144 D N 0.775 121.112 120.400 -0.105 0.000 2.340 144 D HA 0.122 4.759 4.640 -0.004 0.000 0.220 144 D C 0.305 176.432 176.300 -0.289 0.000 1.039 144 D CA 0.226 54.194 54.000 -0.052 0.000 0.866 144 D CB 0.092 41.046 40.800 0.257 0.000 0.913 144 D HN 0.377 nan 8.370 nan 0.000 0.523 145 L N 0.855 121.816 121.223 -0.437 0.000 2.289 145 L HA 0.317 4.654 4.340 -0.004 0.000 0.285 145 L C -0.771 175.674 176.870 -0.709 0.000 1.049 145 L CA -0.754 53.844 54.840 -0.405 0.000 0.804 145 L CB 0.702 42.648 42.059 -0.188 0.000 1.195 145 L HN -0.151 nan 8.230 nan 0.000 0.428 146 Y N 3.228 123.236 120.300 -0.487 0.000 2.328 146 Y HA 0.408 4.955 4.550 -0.004 0.000 0.333 146 Y C -0.054 175.632 175.900 -0.355 0.000 0.958 146 Y CA -0.717 57.076 58.100 -0.512 0.000 1.167 146 Y CB 1.422 39.317 38.460 -0.942 0.000 1.151 146 Y HN 0.366 nan 8.280 nan 0.000 0.470 147 I N 4.645 125.175 120.570 -0.067 0.000 2.337 147 I HA 0.087 4.255 4.170 -0.004 0.000 0.291 147 I C -0.401 175.744 176.117 0.045 0.000 1.046 147 I CA -0.183 61.106 61.300 -0.019 0.000 1.324 147 I CB 0.282 38.278 38.000 -0.006 0.000 1.409 147 I HN 0.379 nan 8.210 nan 0.000 0.494 148 L N 6.872 128.134 121.223 0.066 0.000 2.455 148 L HA 0.125 4.462 4.340 -0.004 0.000 0.272 148 L C 0.713 177.668 176.870 0.142 0.000 1.174 148 L CA 0.142 55.045 54.840 0.104 0.000 0.869 148 L CB -0.172 41.937 42.059 0.084 0.000 1.130 148 L HN 0.585 nan 8.230 nan 0.000 0.474 149 K N 2.641 123.117 120.400 0.126 0.000 2.414 149 K HA 0.014 4.331 4.320 -0.004 0.000 0.272 149 K C 0.001 176.723 176.600 0.203 0.000 0.993 149 K CA -0.213 56.161 56.287 0.144 0.000 0.964 149 K CB 0.321 32.861 32.500 0.067 0.000 0.925 149 K HN 0.343 nan 8.250 nan 0.000 0.487 150 H N 1.020 120.091 119.070 0.001 0.000 3.001 150 H HA 0.024 4.578 4.556 -0.004 0.000 0.248 150 H C -0.573 174.754 175.328 -0.002 0.000 1.663 150 H CA -0.175 55.874 56.048 0.002 0.000 1.258 150 H CB -0.704 29.051 29.762 -0.011 0.000 1.547 150 H HN 0.373 nan 8.280 nan 0.000 0.557 151 D N 0.970 121.414 120.400 0.072 0.000 2.249 151 D HA -0.003 4.635 4.640 -0.004 0.000 0.246 151 D C 0.495 176.809 176.300 0.023 0.000 1.114 151 D CA -0.449 53.565 54.000 0.024 0.000 0.854 151 D CB 1.061 41.841 40.800 -0.033 0.000 1.132 151 D HN 0.102 nan 8.370 nan 0.000 0.461 152 L N 3.704 124.948 121.223 0.035 0.000 2.592 152 L HA 0.054 4.391 4.340 -0.004 0.000 0.227 152 L C 2.320 179.229 176.870 0.066 0.000 1.127 152 L CA 0.385 55.260 54.840 0.059 0.000 0.884 152 L CB -1.093 41.002 42.059 0.059 0.000 1.065 152 L HN 0.453 nan 8.230 nan 0.000 0.457 153 T N -0.811 113.768 114.554 0.041 0.000 2.649 153 T HA -0.302 4.045 4.350 -0.004 0.000 0.268 153 T C 2.041 176.783 174.700 0.070 0.000 1.036 153 T CA 2.225 64.353 62.100 0.046 0.000 1.157 153 T CB -0.504 68.381 68.868 0.027 0.000 0.861 153 T HN 0.432 nan 8.240 nan 0.000 0.445 154 c N 0.693 119.342 118.600 0.082 0.000 2.440 154 c HA 0.035 4.602 4.570 -0.004 0.000 0.278 154 c C 2.871 177.036 174.090 0.124 0.000 1.295 154 c CA -0.093 56.293 56.329 0.095 0.000 1.738 154 c CB -1.248 41.326 42.510 0.105 0.000 1.987 154 c HN 0.374 nan 8.230 nan 0.000 0.492 155 V N 1.102 121.114 119.914 0.164 0.000 2.307 155 V HA -0.217 3.900 4.120 -0.004 0.000 0.245 155 V C 2.488 178.705 176.094 0.206 0.000 1.045 155 V CA 1.851 64.310 62.300 0.266 0.000 1.024 155 V CB -0.515 31.515 31.823 0.346 0.000 0.651 155 V HN 0.569 nan 8.190 nan 0.000 0.449 156 K N -0.494 119.982 120.400 0.127 0.000 2.147 156 K HA -0.119 4.198 4.320 -0.004 0.000 0.205 156 K C 2.006 178.645 176.600 0.065 0.000 1.049 156 K CA 1.227 57.558 56.287 0.074 0.000 0.936 156 K CB -0.306 32.225 32.500 0.052 0.000 0.722 156 K HN 0.338 nan 8.250 nan 0.000 0.446 157 V N 1.495 121.454 119.914 0.075 0.000 2.261 157 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 157 V C 2.144 178.283 176.094 0.075 0.000 1.047 157 V CA 1.430 63.767 62.300 0.061 0.000 1.015 157 V CB -0.381 31.475 31.823 0.054 0.000 0.642 157 V HN 0.249 nan 8.190 nan 0.000 0.446 158 L N -0.100 121.194 121.223 0.117 0.000 2.083 158 L HA -0.189 4.148 4.340 -0.004 0.000 0.209 158 L C 2.446 179.423 176.870 0.178 0.000 1.083 158 L CA 1.832 56.769 54.840 0.161 0.000 0.752 158 L CB -0.831 41.361 42.059 0.222 0.000 0.899 158 L HN 0.362 nan 8.230 nan 0.000 0.433 159 Q N -0.974 118.893 119.800 0.111 0.000 2.096 159 Q HA -0.219 4.118 4.340 -0.004 0.000 0.204 159 Q C 2.338 178.331 176.000 -0.012 0.000 0.982 159 Q CA 2.062 57.841 55.803 -0.040 0.000 0.850 159 Q CB -0.252 28.407 28.738 -0.132 0.000 0.901 159 Q HN 0.778 nan 8.270 nan 0.000 0.422 160 S N -0.726 114.982 115.700 0.013 0.000 2.382 160 S HA -0.079 4.388 4.470 -0.004 0.000 0.228 160 S C 1.363 175.971 174.600 0.015 0.000 1.027 160 S CA 1.164 59.369 58.200 0.008 0.000 0.991 160 S CB 0.178 63.386 63.200 0.014 0.000 0.823 160 S HN 0.409 nan 8.310 nan 0.000 0.469 161 A N 0.684 123.522 122.820 0.031 0.000 1.868 161 A HA 0.805 5.122 4.320 -0.004 0.000 0.132 161 A C 0.381 177.989 177.584 0.040 0.000 1.440 161 A CA 0.361 52.415 52.037 0.029 0.000 2.235 161 A CB -0.406 18.606 19.000 0.020 0.000 2.253 161 A HN 1.357 nan 8.150 nan 0.000 1.206 162 A N 0.000 122.842 122.820 0.036 0.000 2.254 162 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 162 A CA 0.000 52.056 52.037 0.031 0.000 0.836 162 A CB 0.000 19.011 19.000 0.018 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486