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 1xz7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LAVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N 3.599 124.836 121.223 0.023 0.000 2.349 2 L HA 0.682 5.021 4.340 -0.002 0.000 0.275 2 L C 1.223 178.105 176.870 0.020 0.000 1.115 2 L CA -0.477 54.383 54.840 0.034 0.000 0.820 2 L CB 1.406 43.502 42.059 0.061 0.000 1.135 2 L HN 1.084 nan 8.230 nan 0.000 0.445 3 S N 2.509 118.218 115.700 0.014 0.000 2.693 3 S HA 0.418 4.886 4.470 -0.002 0.000 0.276 3 S C -1.965 172.638 174.600 0.005 0.000 1.192 3 S CA -1.300 56.904 58.200 0.007 0.000 0.994 3 S CB 1.412 64.614 63.200 0.003 0.000 1.012 3 S HN 0.369 nan 8.310 nan 0.000 0.550 4 P HA -0.052 nan 4.420 nan 0.000 0.215 4 P C 1.554 178.851 177.300 -0.004 0.000 1.153 4 P CA 1.972 65.072 63.100 -0.001 0.000 0.853 4 P CB -0.284 31.415 31.700 -0.001 0.000 0.788 5 A N -0.165 122.653 122.820 -0.003 0.000 1.902 5 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 5 A C 2.040 179.620 177.584 -0.007 0.000 1.181 5 A CA 1.996 54.029 52.037 -0.005 0.000 0.623 5 A CB -1.378 17.618 19.000 -0.006 0.000 0.818 5 A HN 0.097 nan 8.150 nan 0.000 0.443 6 D N -0.051 120.348 120.400 -0.002 0.000 2.104 6 D HA -0.142 4.497 4.640 -0.002 0.000 0.194 6 D C 1.920 178.210 176.300 -0.016 0.000 0.994 6 D CA 1.485 55.486 54.000 0.002 0.000 0.830 6 D CB -0.301 40.512 40.800 0.022 0.000 0.959 6 D HN 0.494 nan 8.370 nan 0.000 0.452 7 K N 0.110 120.501 120.400 -0.016 0.000 2.063 7 K HA -0.099 4.220 4.320 -0.002 0.000 0.208 7 K C 2.220 178.791 176.600 -0.048 0.000 1.048 7 K CA 1.273 57.536 56.287 -0.039 0.000 0.928 7 K CB -0.245 32.243 32.500 -0.021 0.000 0.713 7 K HN 0.053 nan 8.250 nan 0.000 0.442 8 T N 1.102 115.639 114.554 -0.027 0.000 2.746 8 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 8 T C 1.527 176.215 174.700 -0.019 0.000 1.039 8 T CA 1.551 63.639 62.100 -0.021 0.000 1.142 8 T CB -0.344 68.517 68.868 -0.011 0.000 0.866 8 T HN 0.346 nan 8.240 nan 0.000 0.444 9 N N 0.243 118.932 118.700 -0.019 0.000 2.120 9 N HA -0.081 4.658 4.740 -0.002 0.000 0.188 9 N C 1.851 177.354 175.510 -0.011 0.000 1.024 9 N CA 0.869 53.913 53.050 -0.009 0.000 0.852 9 N CB -0.143 38.339 38.487 -0.008 0.000 1.003 9 N HN 0.111 nan 8.380 nan 0.000 0.424 10 V N 1.725 121.601 119.914 -0.064 0.000 2.358 10 V HA -0.187 3.932 4.120 -0.002 0.000 0.246 10 V C 2.050 178.093 176.094 -0.085 0.000 1.047 10 V CA 1.522 63.736 62.300 -0.143 0.000 1.035 10 V CB -0.325 31.253 31.823 -0.408 0.000 0.658 10 V HN 0.268 nan 8.190 nan 0.000 0.452 11 K N 0.206 120.562 120.400 -0.075 0.000 2.097 11 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 11 K C 2.284 178.911 176.600 0.045 0.000 1.049 11 K CA 1.491 57.769 56.287 -0.015 0.000 0.933 11 K CB -0.377 32.106 32.500 -0.029 0.000 0.717 11 K HN 0.480 nan 8.250 nan 0.000 0.442 12 A N 1.634 124.472 122.820 0.030 0.000 1.873 12 A HA -0.083 4.235 4.320 -0.002 0.000 0.215 12 A C 2.407 180.029 177.584 0.064 0.000 1.186 12 A CA 1.813 53.873 52.037 0.038 0.000 0.616 12 A CB -0.651 18.365 19.000 0.025 0.000 0.823 12 A HN 0.320 nan 8.150 nan 0.000 0.442 13 A N -1.706 121.168 122.820 0.091 0.000 1.873 13 A HA -0.159 4.160 4.320 -0.002 0.000 0.215 13 A C 2.159 179.829 177.584 0.143 0.000 1.186 13 A CA 1.263 53.376 52.037 0.126 0.000 0.616 13 A CB -0.894 18.208 19.000 0.169 0.000 0.823 13 A HN 0.806 nan 8.150 nan 0.000 0.442 14 W N 0.768 122.061 121.300 -0.012 0.000 2.363 14 W HA -0.130 4.529 4.660 -0.002 0.000 0.296 14 W C 2.151 178.666 176.519 -0.006 0.000 1.212 14 W CA 1.365 58.704 57.345 -0.009 0.000 1.260 14 W CB -0.381 29.039 29.460 -0.067 0.000 1.131 14 W HN 0.421 nan 8.180 nan 0.000 0.530 15 G N 0.891 109.746 108.800 0.093 0.000 2.469 15 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.219 15 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.219 15 G C 1.591 176.456 174.900 -0.058 0.000 1.150 15 G CA 0.896 46.004 45.100 0.013 0.000 0.763 15 G HN 0.054 nan 8.290 nan 0.000 0.561 16 K N 0.192 120.566 120.400 -0.043 0.000 2.217 16 K HA 0.098 4.417 4.320 -0.002 0.000 0.202 16 K C 2.636 179.188 176.600 -0.081 0.000 1.051 16 K CA 0.328 56.593 56.287 -0.036 0.000 0.952 16 K CB -0.570 31.940 32.500 0.016 0.000 0.736 16 K HN 0.293 nan 8.250 nan 0.000 0.453 17 V N 0.689 120.475 119.914 -0.213 0.000 2.255 17 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 17 V C 1.829 177.687 176.094 -0.393 0.000 1.051 17 V CA 1.917 63.999 62.300 -0.363 0.000 1.018 17 V CB -1.163 30.125 31.823 -0.892 0.000 0.641 17 V HN 0.592 nan 8.190 nan 0.000 0.445 18 G N 0.035 108.601 108.800 -0.390 0.000 2.651 18 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.315 18 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.315 18 G C 0.740 175.443 174.900 -0.328 0.000 1.258 18 G CA 0.586 45.514 45.100 -0.287 0.000 1.002 18 G HN 1.472 nan 8.290 nan 0.000 0.551 19 A N -0.304 122.305 122.820 -0.351 0.000 2.543 19 A HA 0.498 4.817 4.320 -0.002 0.000 0.258 19 A C 1.110 178.376 177.584 -0.529 0.000 1.391 19 A CA 1.108 52.930 52.037 -0.358 0.000 1.066 19 A CB -0.485 18.333 19.000 -0.302 0.000 0.972 19 A HN 0.657 nan 8.150 nan 0.000 0.560 20 H N -1.433 117.342 119.070 -0.492 0.000 2.986 20 H HA 0.288 4.842 4.556 -0.003 0.000 0.267 20 H C 2.165 176.954 175.328 -0.898 0.000 1.072 20 H CA 0.542 56.123 56.048 -0.778 0.000 1.202 20 H CB 0.161 29.188 29.762 -1.225 0.000 1.535 20 H HN 0.550 nan 8.280 nan 0.000 0.522 21 A N 0.942 123.451 122.820 -0.519 0.000 1.884 21 A HA -0.207 4.111 4.320 -0.002 0.000 0.219 21 A C 2.680 180.180 177.584 -0.140 0.000 1.197 21 A CA 2.193 54.024 52.037 -0.343 0.000 0.637 21 A CB -1.227 17.698 19.000 -0.125 0.000 0.827 21 A HN 0.443 nan 8.150 nan 0.000 0.450 22 G N -1.094 107.645 108.800 -0.101 0.000 2.442 22 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.219 22 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.219 22 G C 1.507 176.390 174.900 -0.028 0.000 1.141 22 G CA 1.114 46.197 45.100 -0.029 0.000 0.763 22 G HN 0.684 nan 8.290 nan 0.000 0.554 23 E N -0.625 119.525 120.200 -0.083 0.000 2.077 23 E HA -0.146 4.202 4.350 -0.002 0.000 0.193 23 E C 2.152 178.814 176.600 0.102 0.000 0.989 23 E CA 0.774 57.162 56.400 -0.021 0.000 0.800 23 E CB -0.133 29.532 29.700 -0.058 0.000 0.746 23 E HN 0.493 nan 8.360 nan 0.000 0.452 24 Y N -0.013 120.213 120.300 -0.122 0.000 2.242 24 Y HA -0.003 4.546 4.550 -0.003 0.000 0.291 24 Y C 2.460 178.338 175.900 -0.037 0.000 1.137 24 Y CA 0.932 58.959 58.100 -0.122 0.000 1.181 24 Y CB -1.297 37.060 38.460 -0.172 0.000 0.989 24 Y HN 0.134 nan 8.280 nan 0.000 0.527 25 G N -0.106 108.782 108.800 0.147 0.000 2.446 25 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 25 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 25 G C 1.990 176.907 174.900 0.027 0.000 1.168 25 G CA 1.376 46.531 45.100 0.090 0.000 0.771 25 G HN 0.447 nan 8.290 nan 0.000 0.551 26 A N 0.659 123.496 122.820 0.029 0.000 1.902 26 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 26 A C 2.168 179.749 177.584 -0.004 0.000 1.181 26 A CA 2.081 54.123 52.037 0.009 0.000 0.623 26 A CB -0.482 18.523 19.000 0.008 0.000 0.818 26 A HN 0.518 nan 8.150 nan 0.000 0.443 27 E N -0.058 120.155 120.200 0.022 0.000 2.077 27 E HA -0.120 4.228 4.350 -0.002 0.000 0.193 27 E C 2.118 178.702 176.600 -0.027 0.000 0.989 27 E CA 1.095 57.502 56.400 0.013 0.000 0.800 27 E CB -0.298 29.433 29.700 0.052 0.000 0.746 27 E HN 0.517 nan 8.360 nan 0.000 0.452 28 A N 1.112 123.917 122.820 -0.025 0.000 1.908 28 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 28 A C 2.215 179.712 177.584 -0.146 0.000 1.181 28 A CA 1.429 53.430 52.037 -0.060 0.000 0.627 28 A CB -0.731 18.258 19.000 -0.019 0.000 0.818 28 A HN 0.330 nan 8.150 nan 0.000 0.445 29 L N -1.009 120.093 121.223 -0.201 0.000 2.017 29 L HA -0.214 4.124 4.340 -0.002 0.000 0.208 29 L C 2.683 179.242 176.870 -0.518 0.000 1.073 29 L CA 1.914 56.469 54.840 -0.474 0.000 0.745 29 L CB -0.589 41.257 42.059 -0.355 0.000 0.894 29 L HN 0.604 nan 8.230 nan 0.000 0.432 30 E N 0.436 120.548 120.200 -0.148 0.000 2.085 30 E HA -0.254 4.094 4.350 -0.002 0.000 0.194 30 E C 2.366 178.960 176.600 -0.009 0.000 0.994 30 E CA 1.247 57.661 56.400 0.025 0.000 0.801 30 E CB 0.077 29.809 29.700 0.054 0.000 0.743 30 E HN 0.330 nan 8.360 nan 0.000 0.453 31 R N -0.065 120.400 120.500 -0.059 0.000 2.091 31 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 31 R C 2.574 178.844 176.300 -0.050 0.000 1.136 31 R CA 1.828 57.896 56.100 -0.052 0.000 0.959 31 R CB -0.351 29.910 30.300 -0.064 0.000 0.856 31 R HN 0.353 nan 8.270 nan 0.000 0.437 32 M N -0.000 119.546 119.600 -0.089 0.000 2.067 32 M HA -0.174 4.304 4.480 -0.002 0.000 0.260 32 M C 1.482 177.827 176.300 0.074 0.000 1.069 32 M CA 1.806 57.114 55.300 0.015 0.000 1.117 32 M CB -0.060 32.443 32.600 -0.162 0.000 1.334 32 M HN 0.017 nan 8.290 nan 0.000 0.407 33 F N 0.645 120.644 119.950 0.082 0.000 2.171 33 F HA -0.177 4.349 4.527 -0.002 0.000 0.300 33 F C 2.096 177.921 175.800 0.042 0.000 1.090 33 F CA 1.205 59.247 58.000 0.069 0.000 1.293 33 F CB -1.073 37.942 39.000 0.026 0.000 1.013 33 F HN 0.171 nan 8.300 nan 0.000 0.486 34 L N -1.543 119.782 121.223 0.169 0.000 2.095 34 L HA -0.115 4.223 4.340 -0.002 0.000 0.204 34 L C 2.376 179.215 176.870 -0.051 0.000 1.080 34 L CA 1.052 55.928 54.840 0.061 0.000 0.759 34 L CB -0.735 41.344 42.059 0.033 0.000 0.914 34 L HN 0.001 nan 8.230 nan 0.000 0.439 35 S N -0.660 114.927 115.700 -0.189 0.000 2.414 35 S HA 0.036 4.505 4.470 -0.002 0.000 0.227 35 S C 0.259 174.455 174.600 -0.673 0.000 1.022 35 S CA 0.814 58.699 58.200 -0.525 0.000 0.958 35 S CB 0.046 62.714 63.200 -0.886 0.000 0.797 35 S HN 0.177 nan 8.310 nan 0.000 0.493 36 F N 0.607 120.617 119.950 0.099 0.000 2.660 36 F HA 0.408 4.934 4.527 -0.002 0.000 0.352 36 F C -2.362 173.525 175.800 0.146 0.000 1.257 36 F CA -2.563 55.501 58.000 0.106 0.000 1.200 36 F CB 0.997 40.057 39.000 0.100 0.000 1.473 36 F HN -0.078 nan 8.300 nan 0.000 0.561 37 P HA -0.167 nan 4.420 nan 0.000 0.218 37 P C 1.741 179.165 177.300 0.207 0.000 1.146 37 P CA 1.654 64.874 63.100 0.199 0.000 0.813 37 P CB -0.075 31.697 31.700 0.121 0.000 0.778 38 T N -4.174 110.508 114.554 0.213 0.000 3.007 38 T HA -0.124 4.225 4.350 -0.002 0.000 0.270 38 T C 1.606 176.452 174.700 0.243 0.000 1.107 38 T CA 1.685 63.890 62.100 0.175 0.000 1.118 38 T CB -1.656 67.304 68.868 0.154 0.000 0.889 38 T HN 0.230 nan 8.240 nan 0.000 0.506 39 T N -0.235 114.531 114.554 0.355 0.000 3.072 39 T HA 0.109 4.458 4.350 -0.002 0.000 0.266 39 T C 1.728 176.792 174.700 0.608 0.000 1.127 39 T CA 0.401 62.804 62.100 0.505 0.000 1.107 39 T CB -0.393 68.754 68.868 0.464 0.000 0.910 39 T HN 0.431 nan 8.240 nan 0.000 0.513 40 K N 1.373 122.009 120.400 0.393 0.000 2.365 40 K HA -0.035 4.283 4.320 -0.002 0.000 0.199 40 K C 2.595 179.276 176.600 0.135 0.000 1.045 40 K CA 1.415 57.822 56.287 0.200 0.000 0.962 40 K CB -0.395 32.117 32.500 0.019 0.000 0.759 40 K HN 0.658 nan 8.250 nan 0.000 0.469 41 T N -1.502 113.075 114.554 0.038 0.000 2.946 41 T HA -0.180 4.168 4.350 -0.002 0.000 0.271 41 T C 1.485 176.004 174.700 -0.301 0.000 1.104 41 T CA 1.013 63.012 62.100 -0.169 0.000 1.114 41 T CB -0.336 68.349 68.868 -0.305 0.000 0.867 41 T HN 0.184 nan 8.240 nan 0.000 0.513 42 Y N -0.007 120.295 120.300 0.004 0.000 2.511 42 Y HA 0.407 4.956 4.550 -0.002 0.000 0.279 42 Y C 0.555 176.102 175.900 -0.587 0.000 1.157 42 Y CA -0.744 57.192 58.100 -0.273 0.000 1.300 42 Y CB 0.052 38.302 38.460 -0.350 0.000 1.052 42 Y HN 0.266 nan 8.280 nan 0.000 0.529 43 F N 0.226 120.152 119.950 -0.039 0.000 2.761 43 F HA 0.346 4.871 4.527 -0.003 0.000 0.367 43 F C -1.836 173.851 175.800 -0.188 0.000 1.386 43 F CA -2.027 55.782 58.000 -0.319 0.000 1.177 43 F CB 0.615 39.280 39.000 -0.558 0.000 1.092 43 F HN -0.119 nan 8.300 nan 0.000 0.517 44 P HA -0.152 nan 4.420 nan 0.000 0.230 44 P C 0.977 178.382 177.300 0.176 0.000 1.158 44 P CA 1.444 64.608 63.100 0.107 0.000 0.769 44 P CB -0.133 31.604 31.700 0.062 0.000 0.807 45 H N -3.411 115.691 119.070 0.053 0.000 2.551 45 H HA 0.235 4.789 4.556 -0.003 0.000 0.271 45 H C 0.111 175.642 175.328 0.339 0.000 0.984 45 H CA -0.713 55.421 56.048 0.142 0.000 1.164 45 H CB -0.631 29.201 29.762 0.117 0.000 1.437 45 H HN -0.031 nan 8.280 nan 0.000 0.550 46 F N 2.336 122.117 119.950 -0.282 0.000 2.399 46 F HA 0.233 4.759 4.527 -0.002 0.000 0.328 46 F C 0.521 176.248 175.800 -0.121 0.000 1.084 46 F CA -1.766 56.102 58.000 -0.220 0.000 1.053 46 F CB 1.256 40.117 39.000 -0.231 0.000 1.209 46 F HN 0.021 nan 8.300 nan 0.000 0.502 47 D N 2.472 122.890 120.400 0.029 0.000 2.316 47 D HA 0.196 4.834 4.640 -0.002 0.000 0.245 47 D C 0.124 176.414 176.300 -0.018 0.000 1.171 47 D CA 0.123 54.118 54.000 -0.008 0.000 0.856 47 D CB 0.528 41.305 40.800 -0.038 0.000 1.090 47 D HN 0.485 nan 8.370 nan 0.000 0.476 48 L N 2.704 123.908 121.223 -0.031 0.000 2.700 48 L HA 0.123 4.461 4.340 -0.002 0.000 0.234 48 L C 0.961 177.825 176.870 -0.010 0.000 1.156 48 L CA -0.367 54.431 54.840 -0.070 0.000 0.946 48 L CB -0.288 41.640 42.059 -0.219 0.000 1.216 48 L HN 0.356 nan 8.230 nan 0.000 0.493 49 S N -1.689 114.015 115.700 0.007 0.000 2.584 49 S HA -0.015 4.454 4.470 -0.002 0.000 0.270 49 S C 0.095 174.736 174.600 0.069 0.000 1.346 49 S CA -0.412 57.815 58.200 0.045 0.000 1.018 49 S CB 0.386 63.609 63.200 0.039 0.000 0.899 49 S HN 0.364 nan 8.310 nan 0.000 0.542 50 H N 0.666 119.748 119.070 0.021 0.000 3.070 50 H HA 0.378 4.933 4.556 -0.002 0.000 0.313 50 H C 1.581 176.920 175.328 0.018 0.000 0.997 50 H CA 1.480 57.544 56.048 0.027 0.000 1.438 50 H CB -0.366 29.408 29.762 0.020 0.000 1.455 50 H HN 1.208 nan 8.280 nan 0.000 0.575 51 G N 3.217 111.757 108.800 -0.433 0.000 2.159 51 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.256 51 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.256 51 G C 0.452 175.290 174.900 -0.104 0.000 0.977 51 G CA 0.399 45.348 45.100 -0.252 0.000 0.652 51 G HN 0.959 nan 8.290 nan 0.000 0.531 52 S N 0.120 115.771 115.700 -0.082 0.000 2.558 52 S HA 0.492 4.960 4.470 -0.002 0.000 0.291 52 S C 1.912 176.459 174.600 -0.088 0.000 1.306 52 S CA 0.717 58.876 58.200 -0.070 0.000 1.056 52 S CB 1.076 64.235 63.200 -0.068 0.000 0.836 52 S HN 1.748 nan 8.310 nan 0.000 0.504 53 A N 3.938 126.703 122.820 -0.093 0.000 2.015 53 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 53 A C 2.204 179.697 177.584 -0.151 0.000 1.163 53 A CA 1.480 53.459 52.037 -0.096 0.000 0.646 53 A CB -0.610 18.342 19.000 -0.080 0.000 0.806 53 A HN 0.954 nan 8.150 nan 0.000 0.448 54 Q N -0.574 119.068 119.800 -0.264 0.000 2.123 54 Q HA -0.073 4.266 4.340 -0.002 0.000 0.199 54 Q C 2.094 177.875 176.000 -0.365 0.000 0.966 54 Q CA 1.432 56.918 55.803 -0.527 0.000 0.845 54 Q CB -0.207 27.909 28.738 -1.038 0.000 0.907 54 Q HN 0.522 nan 8.270 nan 0.000 0.439 55 V N 1.288 121.104 119.914 -0.164 0.000 2.261 55 V HA -0.260 3.858 4.120 -0.002 0.000 0.246 55 V C 2.144 178.269 176.094 0.051 0.000 1.047 55 V CA 1.591 63.919 62.300 0.048 0.000 1.015 55 V CB -0.503 31.357 31.823 0.063 0.000 0.642 55 V HN 0.259 nan 8.190 nan 0.000 0.446 56 K N 0.550 120.943 120.400 -0.010 0.000 2.063 56 K HA -0.148 4.170 4.320 -0.002 0.000 0.208 56 K C 2.250 178.867 176.600 0.028 0.000 1.048 56 K CA 1.696 57.982 56.287 -0.001 0.000 0.928 56 K CB -0.901 31.584 32.500 -0.025 0.000 0.713 56 K HN 0.569 nan 8.250 nan 0.000 0.442 57 G N 0.298 109.110 108.800 0.019 0.000 2.402 57 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.216 57 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.216 57 G C 1.483 176.480 174.900 0.161 0.000 1.162 57 G CA 0.944 46.076 45.100 0.054 0.000 0.777 57 G HN 0.336 nan 8.290 nan 0.000 0.539 58 H N 1.012 120.136 119.070 0.090 0.000 2.357 58 H HA 0.018 4.573 4.556 -0.002 0.000 0.301 58 H C 2.720 178.144 175.328 0.160 0.000 1.082 58 H CA 1.556 57.730 56.048 0.209 0.000 1.342 58 H CB -0.703 29.303 29.762 0.407 0.000 1.389 58 H HN 0.218 nan 8.280 nan 0.000 0.511 59 G N 0.276 109.117 108.800 0.068 0.000 2.469 59 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.220 59 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.220 59 G C 1.820 176.735 174.900 0.025 0.000 1.136 59 G CA 1.234 46.332 45.100 -0.003 0.000 0.759 59 G HN 0.444 nan 8.290 nan 0.000 0.562 60 K N 0.802 121.234 120.400 0.053 0.000 2.057 60 K HA 0.010 4.329 4.320 -0.002 0.000 0.206 60 K C 2.395 179.045 176.600 0.083 0.000 1.050 60 K CA 1.421 57.745 56.287 0.061 0.000 0.935 60 K CB -0.250 32.283 32.500 0.054 0.000 0.715 60 K HN 0.262 nan 8.250 nan 0.000 0.439 61 K N -0.033 120.430 120.400 0.105 0.000 2.057 61 K HA -0.088 4.230 4.320 -0.002 0.000 0.207 61 K C 2.012 178.673 176.600 0.101 0.000 1.049 61 K CA 1.479 57.845 56.287 0.132 0.000 0.931 61 K CB -0.185 32.449 32.500 0.224 0.000 0.714 61 K HN -0.026 nan 8.250 nan 0.000 0.440 62 V N 1.479 121.408 119.914 0.025 0.000 2.295 62 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 62 V C 2.391 178.538 176.094 0.089 0.000 1.049 62 V CA 2.072 64.382 62.300 0.017 0.000 1.024 62 V CB -0.681 31.090 31.823 -0.086 0.000 0.648 62 V HN 0.366 nan 8.190 nan 0.000 0.447 63 A N -0.090 122.805 122.820 0.126 0.000 1.902 63 A HA -0.268 4.050 4.320 -0.002 0.000 0.217 63 A C 1.973 179.701 177.584 0.240 0.000 1.181 63 A CA 2.133 54.316 52.037 0.243 0.000 0.623 63 A CB -0.698 18.433 19.000 0.218 0.000 0.818 63 A HN 0.539 nan 8.150 nan 0.000 0.443 64 D N 0.016 120.513 120.400 0.162 0.000 2.144 64 D HA -0.050 4.588 4.640 -0.002 0.000 0.199 64 D C 2.191 178.562 176.300 0.119 0.000 0.984 64 D CA 1.486 55.571 54.000 0.142 0.000 0.834 64 D CB -0.400 40.467 40.800 0.111 0.000 0.955 64 D HN 0.436 nan 8.370 nan 0.000 0.465 65 A N 0.416 123.297 122.820 0.103 0.000 1.902 65 A HA -0.103 4.215 4.320 -0.002 0.000 0.217 65 A C 2.346 179.949 177.584 0.032 0.000 1.181 65 A CA 0.844 52.927 52.037 0.077 0.000 0.623 65 A CB -0.686 18.364 19.000 0.083 0.000 0.818 65 A HN 0.213 nan 8.150 nan 0.000 0.443 66 L N -0.926 120.298 121.223 0.001 0.000 2.093 66 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 66 L C 2.761 179.481 176.870 -0.249 0.000 1.085 66 L CA 1.669 56.423 54.840 -0.144 0.000 0.755 66 L CB -0.891 40.997 42.059 -0.284 0.000 0.904 66 L HN 0.326 nan 8.230 nan 0.000 0.435 67 T N -0.615 113.895 114.554 -0.074 0.000 2.746 67 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 67 T C 1.694 176.397 174.700 0.005 0.000 1.039 67 T CA 1.795 63.913 62.100 0.030 0.000 1.142 67 T CB -0.287 68.760 68.868 0.298 0.000 0.866 67 T HN 0.274 nan 8.240 nan 0.000 0.444 68 N N 1.093 119.826 118.700 0.054 0.000 2.166 68 N HA -0.013 4.725 4.740 -0.002 0.000 0.186 68 N C 1.882 177.460 175.510 0.113 0.000 1.019 68 N CA 1.305 54.416 53.050 0.102 0.000 0.856 68 N CB -0.365 38.205 38.487 0.138 0.000 0.993 68 N HN 0.353 nan 8.380 nan 0.000 0.426 69 A N -0.180 122.685 122.820 0.076 0.000 1.902 69 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 69 A C 2.341 179.992 177.584 0.113 0.000 1.181 69 A CA 1.501 53.609 52.037 0.119 0.000 0.623 69 A CB -0.821 18.242 19.000 0.105 0.000 0.818 69 A HN 0.172 nan 8.150 nan 0.000 0.443 70 V N -0.137 119.763 119.914 -0.024 0.000 2.407 70 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 70 V C 3.004 179.026 176.094 -0.119 0.000 1.055 70 V CA 1.807 64.004 62.300 -0.172 0.000 1.049 70 V CB -1.201 30.405 31.823 -0.362 0.000 0.662 70 V HN 0.602 nan 8.190 nan 0.000 0.455 71 A N -1.323 121.417 122.820 -0.134 0.000 2.019 71 A HA -0.176 4.142 4.320 -0.002 0.000 0.219 71 A C 1.561 178.869 177.584 -0.460 0.000 1.164 71 A CA 1.366 53.237 52.037 -0.277 0.000 0.644 71 A CB -0.442 18.361 19.000 -0.329 0.000 0.805 71 A HN 0.696 nan 8.150 nan 0.000 0.449 72 H N -1.299 117.779 119.070 0.013 0.000 2.534 72 H HA 0.241 4.795 4.556 -0.003 0.000 0.250 72 H C 1.129 176.473 175.328 0.025 0.000 1.256 72 H CA -0.076 55.982 56.048 0.017 0.000 1.000 72 H CB 0.296 30.069 29.762 0.018 0.000 1.801 72 H HN 0.191 nan 8.280 nan 0.000 0.569 73 V N 0.479 120.434 119.914 0.068 0.000 2.594 73 V HA -0.174 3.944 4.120 -0.002 0.000 0.253 73 V C 1.266 177.404 176.094 0.072 0.000 1.069 73 V CA 1.884 64.229 62.300 0.076 0.000 1.082 73 V CB 0.116 31.948 31.823 0.015 0.000 0.680 73 V HN 0.439 nan 8.190 nan 0.000 0.469 74 D N -0.571 119.867 120.400 0.064 0.000 2.328 74 D HA 0.036 4.675 4.640 -0.002 0.000 0.226 74 D C 0.363 176.696 176.300 0.055 0.000 1.066 74 D CA 0.563 54.594 54.000 0.051 0.000 0.861 74 D CB 0.414 41.238 40.800 0.040 0.000 0.912 74 D HN 0.508 nan 8.370 nan 0.000 0.521 75 D N -0.328 120.116 120.400 0.074 0.000 2.914 75 D HA 0.132 4.771 4.640 -0.002 0.000 0.349 75 D C 1.429 177.753 176.300 0.039 0.000 1.540 75 D CA -0.085 53.944 54.000 0.048 0.000 0.778 75 D CB 0.138 40.964 40.800 0.044 0.000 1.213 75 D HN -0.170 nan 8.370 nan 0.000 0.451 76 M N 0.038 119.664 119.600 0.044 0.000 2.117 76 M HA -0.010 4.469 4.480 -0.002 0.000 0.262 76 M C -0.812 175.483 176.300 -0.008 0.000 1.065 76 M CA 1.654 56.972 55.300 0.030 0.000 1.114 76 M CB -1.054 31.558 32.600 0.021 0.000 1.361 76 M HN 0.071 nan 8.290 nan 0.000 0.408 77 P HA -0.141 nan 4.420 nan 0.000 0.216 77 P C 0.783 178.068 177.300 -0.026 0.000 1.150 77 P CA 1.275 64.356 63.100 -0.031 0.000 0.843 77 P CB -0.225 31.457 31.700 -0.030 0.000 0.787 78 N N -0.836 117.848 118.700 -0.026 0.000 2.251 78 N HA -0.023 4.716 4.740 -0.002 0.000 0.181 78 N C 1.747 177.225 175.510 -0.054 0.000 1.019 78 N CA 1.253 54.281 53.050 -0.036 0.000 0.862 78 N CB -0.754 37.708 38.487 -0.042 0.000 0.992 78 N HN 0.033 nan 8.380 nan 0.000 0.429 79 A N 1.180 123.960 122.820 -0.067 0.000 1.978 79 A HA -0.033 4.285 4.320 -0.002 0.000 0.220 79 A C 1.958 179.530 177.584 -0.020 0.000 1.170 79 A CA 1.024 53.011 52.037 -0.084 0.000 0.636 79 A CB -0.494 18.483 19.000 -0.038 0.000 0.810 79 A HN 0.223 nan 8.150 nan 0.000 0.448 80 L N -0.816 120.402 121.223 -0.008 0.000 2.700 80 L HA 0.114 4.453 4.340 -0.002 0.000 0.234 80 L C 2.214 179.091 176.870 0.012 0.000 1.156 80 L CA 0.291 55.134 54.840 0.005 0.000 0.946 80 L CB 0.038 42.085 42.059 -0.020 0.000 1.216 80 L HN 0.379 nan 8.230 nan 0.000 0.493 81 S N 0.998 116.701 115.700 0.005 0.000 2.365 81 S HA -0.275 4.194 4.470 -0.002 0.000 0.225 81 S C 2.230 176.855 174.600 0.041 0.000 1.039 81 S CA 1.869 60.078 58.200 0.015 0.000 1.033 81 S CB 0.064 63.268 63.200 0.008 0.000 0.887 81 S HN 0.548 nan 8.310 nan 0.000 0.447 82 A N 0.822 123.670 122.820 0.047 0.000 1.933 82 A HA 0.038 4.356 4.320 -0.002 0.000 0.218 82 A C 2.230 179.872 177.584 0.096 0.000 1.175 82 A CA 1.282 53.358 52.037 0.066 0.000 0.628 82 A CB -0.638 18.397 19.000 0.058 0.000 0.814 82 A HN 0.573 nan 8.150 nan 0.000 0.444 83 L N -1.038 120.251 121.223 0.110 0.000 2.109 83 L HA -0.107 4.231 4.340 -0.002 0.000 0.207 83 L C 2.926 179.939 176.870 0.238 0.000 1.086 83 L CA 1.381 56.336 54.840 0.193 0.000 0.760 83 L CB -0.293 41.874 42.059 0.180 0.000 0.910 83 L HN 0.521 nan 8.230 nan 0.000 0.437 84 S N -0.190 115.580 115.700 0.117 0.000 2.368 84 S HA -0.214 4.255 4.470 -0.002 0.000 0.225 84 S C 1.556 176.196 174.600 0.067 0.000 1.030 84 S CA 1.722 59.967 58.200 0.074 0.000 0.999 84 S CB -0.188 63.016 63.200 0.007 0.000 0.844 84 S HN 0.412 nan 8.310 nan 0.000 0.459 85 D N 1.148 121.590 120.400 0.070 0.000 2.097 85 D HA -0.089 4.550 4.640 -0.002 0.000 0.195 85 D C 1.953 178.292 176.300 0.064 0.000 0.989 85 D CA 1.023 55.070 54.000 0.077 0.000 0.827 85 D CB -0.669 40.244 40.800 0.188 0.000 0.966 85 D HN 0.389 nan 8.370 nan 0.000 0.456 86 L N 0.365 121.645 121.223 0.095 0.000 1.989 86 L HA -0.228 4.110 4.340 -0.002 0.000 0.211 86 L C 2.225 179.076 176.870 -0.032 0.000 1.071 86 L CA 1.880 56.741 54.840 0.035 0.000 0.749 86 L CB -0.389 41.672 42.059 0.003 0.000 0.890 86 L HN 0.043 nan 8.230 nan 0.000 0.431 87 H N -0.812 118.282 119.070 0.040 0.000 2.387 87 H HA -0.062 4.493 4.556 -0.002 0.000 0.299 87 H C 2.155 177.434 175.328 -0.082 0.000 1.090 87 H CA 1.499 57.590 56.048 0.072 0.000 1.332 87 H CB -0.308 29.594 29.762 0.234 0.000 1.386 87 H HN 0.534 nan 8.280 nan 0.000 0.516 88 A N -0.169 122.606 122.820 -0.075 0.000 1.969 88 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 88 A C 1.413 178.734 177.584 -0.439 0.000 1.169 88 A CA 1.772 53.556 52.037 -0.422 0.000 0.635 88 A CB -0.335 18.353 19.000 -0.520 0.000 0.810 88 A HN 0.586 nan 8.150 nan 0.000 0.445 89 H N -2.650 116.376 119.070 -0.073 0.000 2.885 89 H HA 0.237 4.792 4.556 -0.002 0.000 0.260 89 H C 1.767 177.050 175.328 -0.075 0.000 0.985 89 H CA 0.851 56.857 56.048 -0.069 0.000 1.210 89 H CB 0.534 30.274 29.762 -0.035 0.000 1.466 89 H HN 0.440 nan 8.280 nan 0.000 0.493 90 K N 0.533 120.940 120.400 0.011 0.000 2.435 90 K HA 0.200 4.518 4.320 -0.002 0.000 0.199 90 K C -0.297 176.259 176.600 -0.074 0.000 1.153 90 K CA 0.135 56.403 56.287 -0.031 0.000 0.974 90 K CB 0.898 33.375 32.500 -0.039 0.000 0.997 90 K HN 0.080 nan 8.250 nan 0.000 0.547 91 L N 0.053 121.219 121.223 -0.095 0.000 2.286 91 L HA 0.556 4.894 4.340 -0.002 0.000 0.265 91 L C -0.251 176.579 176.870 -0.068 0.000 1.012 91 L CA -0.929 53.862 54.840 -0.081 0.000 0.818 91 L CB 1.999 43.992 42.059 -0.109 0.000 1.337 91 L HN -0.076 nan 8.230 nan 0.000 0.438 92 A N 0.970 123.807 122.820 0.029 0.000 2.812 92 A HA 0.475 4.793 4.320 -0.002 0.000 0.294 92 A C -0.468 177.237 177.584 0.202 0.000 1.014 92 A CA -0.257 51.812 52.037 0.052 0.000 1.024 92 A CB 0.037 19.085 19.000 0.080 0.000 1.162 92 A HN 0.298 nan 8.150 nan 0.000 0.511 93 V N 1.828 121.812 119.914 0.116 0.000 2.415 93 V HA 0.037 4.156 4.120 -0.002 0.000 0.267 93 V C 0.537 176.810 176.094 0.298 0.000 1.042 93 V CA -0.441 61.828 62.300 -0.051 0.000 1.000 93 V CB 0.590 32.281 31.823 -0.220 0.000 1.015 93 V HN 0.648 nan 8.190 nan 0.000 0.478 94 D N 7.048 127.605 120.400 0.262 0.000 2.455 94 D HA 0.045 4.684 4.640 -0.002 0.000 0.241 94 D C -1.493 174.972 176.300 0.275 0.000 1.138 94 D CA -1.254 52.916 54.000 0.285 0.000 0.877 94 D CB 1.961 42.898 40.800 0.228 0.000 1.187 94 D HN 0.244 nan 8.370 nan 0.000 0.451 95 P HA -0.182 nan 4.420 nan 0.000 0.218 95 P C 1.528 178.941 177.300 0.189 0.000 1.146 95 P CA 0.980 64.180 63.100 0.166 0.000 0.820 95 P CB 0.027 31.693 31.700 -0.057 0.000 0.778 96 V N -2.634 117.343 119.914 0.105 0.000 2.594 96 V HA -0.257 3.862 4.120 -0.002 0.000 0.253 96 V C 1.620 177.720 176.094 0.011 0.000 1.069 96 V CA 2.113 64.438 62.300 0.041 0.000 1.082 96 V CB -1.950 29.880 31.823 0.012 0.000 0.680 96 V HN 0.035 nan 8.190 nan 0.000 0.469 97 N N 0.591 119.297 118.700 0.010 0.000 2.289 97 N HA -0.036 4.703 4.740 -0.002 0.000 0.184 97 N C 1.452 176.841 175.510 -0.202 0.000 1.016 97 N CA 1.773 54.750 53.050 -0.122 0.000 0.872 97 N CB -0.491 37.875 38.487 -0.201 0.000 0.973 97 N HN 0.568 nan 8.380 nan 0.000 0.433 98 F N 1.317 121.211 119.950 -0.094 0.000 2.186 98 F HA -0.038 4.488 4.527 -0.001 0.000 0.299 98 F C 2.062 177.810 175.800 -0.088 0.000 1.090 98 F CA 0.966 58.905 58.000 -0.102 0.000 1.307 98 F CB -0.100 38.815 39.000 -0.142 0.000 1.019 98 F HN -0.046 nan 8.300 nan 0.000 0.489 99 K N 0.232 120.675 120.400 0.073 0.000 2.097 99 K HA -0.113 4.205 4.320 -0.002 0.000 0.205 99 K C 1.999 178.577 176.600 -0.036 0.000 1.050 99 K CA 1.155 57.447 56.287 0.008 0.000 0.938 99 K CB -0.383 32.098 32.500 -0.031 0.000 0.718 99 K HN 0.315 nan 8.250 nan 0.000 0.442 100 L N 0.510 121.651 121.223 -0.138 0.000 2.027 100 L HA -0.173 4.166 4.340 -0.002 0.000 0.206 100 L C 2.430 179.291 176.870 -0.014 0.000 1.074 100 L CA 0.511 55.203 54.840 -0.247 0.000 0.745 100 L CB -0.469 41.289 42.059 -0.503 0.000 0.898 100 L HN 0.139 nan 8.230 nan 0.000 0.433 101 L N -0.398 120.802 121.223 -0.037 0.000 2.046 101 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 101 L C 2.613 179.506 176.870 0.039 0.000 1.077 101 L CA 1.737 56.566 54.840 -0.017 0.000 0.747 101 L CB -0.568 41.438 42.059 -0.088 0.000 0.896 101 L HN 0.079 nan 8.230 nan 0.000 0.432 102 S N -1.261 114.475 115.700 0.060 0.000 2.359 102 S HA -0.295 4.174 4.470 -0.002 0.000 0.224 102 S C 1.942 176.629 174.600 0.145 0.000 1.035 102 S CA 1.520 59.777 58.200 0.095 0.000 1.018 102 S CB -0.671 62.581 63.200 0.087 0.000 0.876 102 S HN 0.771 nan 8.310 nan 0.000 0.448 103 H N 0.681 119.793 119.070 0.069 0.000 2.319 103 H HA -0.088 4.466 4.556 -0.003 0.000 0.299 103 H C 2.143 177.534 175.328 0.105 0.000 1.092 103 H CA 1.864 57.975 56.048 0.106 0.000 1.302 103 H CB -0.825 29.003 29.762 0.110 0.000 1.373 103 H HN 0.375 nan 8.280 nan 0.000 0.497 104 C N 0.086 119.385 119.300 -0.002 0.000 2.422 104 C HA -0.055 4.404 4.460 -0.002 0.000 0.279 104 C C 2.984 177.922 174.990 -0.087 0.000 1.305 104 C CA 0.838 59.805 59.018 -0.084 0.000 1.757 104 C CB -1.165 26.595 27.740 0.032 0.000 1.962 104 C HN 0.559 nan 8.230 nan 0.000 0.499 105 L N 0.082 121.300 121.223 -0.008 0.000 2.093 105 L HA -0.142 4.196 4.340 -0.002 0.000 0.208 105 L C 2.530 179.410 176.870 0.016 0.000 1.085 105 L CA 1.306 56.172 54.840 0.044 0.000 0.755 105 L CB -0.466 41.668 42.059 0.125 0.000 0.904 105 L HN 0.381 nan 8.230 nan 0.000 0.435 106 L N -1.276 119.952 121.223 0.008 0.000 2.056 106 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 106 L C 2.516 179.213 176.870 -0.289 0.000 1.078 106 L CA 0.797 55.631 54.840 -0.011 0.000 0.749 106 L CB -0.532 41.612 42.059 0.142 0.000 0.901 106 L HN 0.066 nan 8.230 nan 0.000 0.433 107 V N -0.405 119.322 119.914 -0.312 0.000 2.343 107 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 107 V C 2.571 178.458 176.094 -0.345 0.000 1.051 107 V CA 2.397 64.480 62.300 -0.361 0.000 1.036 107 V CB -0.782 30.834 31.823 -0.344 0.000 0.654 107 V HN 0.485 nan 8.190 nan 0.000 0.451 108 T N 0.474 114.877 114.554 -0.251 0.000 2.708 108 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 108 T C 1.871 176.395 174.700 -0.294 0.000 1.037 108 T CA 1.597 63.566 62.100 -0.218 0.000 1.146 108 T CB -0.296 68.499 68.868 -0.121 0.000 0.865 108 T HN 0.308 nan 8.240 nan 0.000 0.435 109 L N 0.719 121.771 121.223 -0.284 0.000 2.056 109 L HA -0.048 4.291 4.340 -0.002 0.000 0.207 109 L C 3.099 179.678 176.870 -0.485 0.000 1.078 109 L CA 1.154 55.828 54.840 -0.276 0.000 0.749 109 L CB -0.754 41.274 42.059 -0.052 0.000 0.901 109 L HN 0.237 nan 8.230 nan 0.000 0.433 110 A N 0.303 122.578 122.820 -0.908 0.000 1.908 110 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 110 A C 2.506 179.773 177.584 -0.529 0.000 1.181 110 A CA 1.823 53.208 52.037 -1.087 0.000 0.627 110 A CB -0.720 17.513 19.000 -1.280 0.000 0.818 110 A HN 0.405 nan 8.150 nan 0.000 0.445 111 A N -2.104 120.430 122.820 -0.475 0.000 2.070 111 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 111 A C 1.932 179.185 177.584 -0.552 0.000 1.159 111 A CA 1.551 53.308 52.037 -0.466 0.000 0.656 111 A CB -0.593 18.110 19.000 -0.495 0.000 0.800 111 A HN 0.685 nan 8.150 nan 0.000 0.453 112 H N -2.793 116.047 119.070 -0.383 0.000 2.885 112 H HA 0.279 4.833 4.556 -0.003 0.000 0.260 112 H C -0.544 174.666 175.328 -0.197 0.000 0.985 112 H CA 0.237 56.074 56.048 -0.352 0.000 1.210 112 H CB 0.749 30.099 29.762 -0.688 0.000 1.466 112 H HN 0.275 nan 8.280 nan 0.000 0.493 113 L N 3.134 124.315 121.223 -0.069 0.000 2.784 113 L HA 0.233 4.571 4.340 -0.002 0.000 0.241 113 L C -1.506 175.380 176.870 0.028 0.000 1.352 113 L CA -1.494 53.352 54.840 0.011 0.000 0.911 113 L CB 1.333 43.428 42.059 0.060 0.000 1.227 113 L HN -0.057 nan 8.230 nan 0.000 0.501 114 P HA -0.241 nan 4.420 nan 0.000 0.215 114 P C 1.378 178.717 177.300 0.065 0.000 1.157 114 P CA 1.791 64.903 63.100 0.019 0.000 0.874 114 P CB 0.490 32.183 31.700 -0.011 0.000 0.790 115 A N 0.601 123.452 122.820 0.053 0.000 1.968 115 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 115 A C 2.069 179.695 177.584 0.071 0.000 1.169 115 A CA 1.314 53.384 52.037 0.054 0.000 0.638 115 A CB -0.740 18.283 19.000 0.038 0.000 0.812 115 A HN 0.230 nan 8.150 nan 0.000 0.446 116 E N -1.095 119.162 120.200 0.094 0.000 2.385 116 E HA -0.014 4.335 4.350 -0.002 0.000 0.194 116 E C 0.175 176.858 176.600 0.139 0.000 1.013 116 E CA 0.008 56.469 56.400 0.101 0.000 0.866 116 E CB -0.445 29.317 29.700 0.103 0.000 0.832 116 E HN 0.525 nan 8.360 nan 0.000 0.500 117 F N 4.385 124.340 119.950 0.007 0.000 2.666 117 F HA 0.072 4.598 4.527 -0.002 0.000 0.362 117 F C 0.484 176.298 175.800 0.024 0.000 1.190 117 F CA -0.408 57.593 58.000 0.002 0.000 1.328 117 F CB -0.439 38.531 39.000 -0.050 0.000 1.682 117 F HN -0.205 nan 8.300 nan 0.000 0.623 118 T N 0.463 114.968 114.554 -0.081 0.000 2.788 118 T HA 0.240 4.589 4.350 -0.002 0.000 0.287 118 T C -1.542 173.064 174.700 -0.157 0.000 1.007 118 T CA -1.544 60.513 62.100 -0.072 0.000 1.005 118 T CB 1.149 69.998 68.868 -0.033 0.000 1.012 118 T HN 0.082 nan 8.240 nan 0.000 0.530 119 P HA -0.068 nan 4.420 nan 0.000 0.215 119 P C 1.683 178.927 177.300 -0.093 0.000 1.157 119 P CA 1.672 64.734 63.100 -0.063 0.000 0.874 119 P CB -0.339 31.343 31.700 -0.030 0.000 0.790 120 A N -0.854 121.923 122.820 -0.071 0.000 1.930 120 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 120 A C 2.322 179.867 177.584 -0.064 0.000 1.175 120 A CA 1.610 53.612 52.037 -0.059 0.000 0.627 120 A CB -1.624 17.353 19.000 -0.037 0.000 0.815 120 A HN 0.035 nan 8.150 nan 0.000 0.443 121 V N -0.565 119.297 119.914 -0.086 0.000 2.358 121 V HA -0.276 3.842 4.120 -0.002 0.000 0.246 121 V C 2.387 178.411 176.094 -0.117 0.000 1.047 121 V CA 2.175 64.426 62.300 -0.082 0.000 1.035 121 V CB -1.031 30.750 31.823 -0.069 0.000 0.658 121 V HN 0.852 nan 8.190 nan 0.000 0.452 122 H N 0.208 118.993 119.070 -0.475 0.000 2.352 122 H HA -0.196 4.359 4.556 -0.002 0.000 0.299 122 H C 2.255 177.484 175.328 -0.164 0.000 1.097 122 H CA 1.433 57.137 56.048 -0.573 0.000 1.311 122 H CB 0.123 29.422 29.762 -0.772 0.000 1.377 122 H HN 0.425 nan 8.280 nan 0.000 0.504 123 A N 0.089 122.863 122.820 -0.076 0.000 1.902 123 A HA -0.159 4.159 4.320 -0.002 0.000 0.217 123 A C 2.588 180.177 177.584 0.008 0.000 1.181 123 A CA 1.766 53.756 52.037 -0.078 0.000 0.623 123 A CB -0.694 18.250 19.000 -0.093 0.000 0.818 123 A HN 0.491 nan 8.150 nan 0.000 0.443 124 S N -0.160 115.552 115.700 0.020 0.000 2.368 124 S HA -0.050 4.418 4.470 -0.002 0.000 0.224 124 S C 1.823 176.495 174.600 0.121 0.000 1.029 124 S CA 1.283 59.514 58.200 0.051 0.000 0.988 124 S CB -0.438 62.776 63.200 0.023 0.000 0.838 124 S HN 0.478 nan 8.310 nan 0.000 0.462 125 L N 1.187 122.498 121.223 0.147 0.000 2.083 125 L HA -0.176 4.162 4.340 -0.002 0.000 0.209 125 L C 2.381 179.416 176.870 0.276 0.000 1.083 125 L CA 1.423 56.416 54.840 0.255 0.000 0.752 125 L CB -0.459 41.777 42.059 0.295 0.000 0.899 125 L HN 0.256 nan 8.230 nan 0.000 0.433 126 D N -0.065 120.465 120.400 0.216 0.000 2.117 126 D HA -0.174 4.465 4.640 -0.002 0.000 0.198 126 D C 2.173 178.541 176.300 0.114 0.000 0.982 126 D CA 1.244 55.349 54.000 0.175 0.000 0.828 126 D CB 0.171 41.055 40.800 0.141 0.000 0.967 126 D HN 0.082 nan 8.370 nan 0.000 0.464 127 K N -0.709 119.751 120.400 0.099 0.000 2.032 127 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 127 K C 2.099 178.755 176.600 0.094 0.000 1.048 127 K CA 1.089 57.418 56.287 0.071 0.000 0.927 127 K CB -0.398 32.138 32.500 0.060 0.000 0.712 127 K HN 0.195 nan 8.250 nan 0.000 0.441 128 F N 1.962 121.914 119.950 0.002 0.000 2.069 128 F HA -0.203 4.322 4.527 -0.003 0.000 0.298 128 F C 1.763 177.547 175.800 -0.026 0.000 1.113 128 F CA 1.457 59.446 58.000 -0.018 0.000 1.214 128 F CB -0.342 38.647 39.000 -0.018 0.000 0.978 128 F HN -0.107 nan 8.300 nan 0.000 0.474 129 L N 0.015 121.147 121.223 -0.152 0.000 2.083 129 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 129 L C 2.815 179.567 176.870 -0.196 0.000 1.083 129 L CA 1.058 55.747 54.840 -0.251 0.000 0.752 129 L CB -1.274 40.776 42.059 -0.015 0.000 0.899 129 L HN 0.286 nan 8.230 nan 0.000 0.433 130 A N -0.499 122.259 122.820 -0.104 0.000 1.902 130 A HA -0.201 4.117 4.320 -0.002 0.000 0.217 130 A C 2.527 180.015 177.584 -0.160 0.000 1.181 130 A CA 2.160 54.136 52.037 -0.101 0.000 0.623 130 A CB -0.585 18.383 19.000 -0.053 0.000 0.818 130 A HN 0.375 nan 8.150 nan 0.000 0.443 131 S N -0.506 115.088 115.700 -0.177 0.000 2.368 131 S HA -0.119 4.349 4.470 -0.002 0.000 0.224 131 S C 1.903 176.347 174.600 -0.260 0.000 1.029 131 S CA 1.359 59.449 58.200 -0.184 0.000 0.988 131 S CB -0.473 62.649 63.200 -0.130 0.000 0.838 131 S HN 0.344 nan 8.310 nan 0.000 0.462 132 V N 1.868 121.548 119.914 -0.391 0.000 2.332 132 V HA -0.180 3.938 4.120 -0.002 0.000 0.248 132 V C 2.411 178.320 176.094 -0.309 0.000 1.055 132 V CA 1.967 64.039 62.300 -0.379 0.000 1.038 132 V CB -0.942 30.572 31.823 -0.515 0.000 0.651 132 V HN 0.435 nan 8.190 nan 0.000 0.450 133 S N -0.522 115.004 115.700 -0.290 0.000 2.382 133 S HA -0.209 4.259 4.470 -0.002 0.000 0.228 133 S C 2.061 176.356 174.600 -0.508 0.000 1.027 133 S CA 1.908 59.873 58.200 -0.392 0.000 0.991 133 S CB -0.430 62.635 63.200 -0.225 0.000 0.823 133 S HN 0.683 nan 8.310 nan 0.000 0.469 134 T N 2.195 116.542 114.554 -0.345 0.000 2.708 134 T HA -0.060 4.289 4.350 -0.002 0.000 0.266 134 T C 1.977 176.493 174.700 -0.307 0.000 1.037 134 T CA 1.281 63.195 62.100 -0.311 0.000 1.146 134 T CB -0.438 68.304 68.868 -0.210 0.000 0.865 134 T HN 0.195 nan 8.240 nan 0.000 0.435 135 V N 1.717 121.476 119.914 -0.258 0.000 2.287 135 V HA -0.129 3.989 4.120 -0.002 0.000 0.248 135 V C 2.451 178.402 176.094 -0.238 0.000 1.053 135 V CA 1.531 63.708 62.300 -0.205 0.000 1.027 135 V CB -0.706 31.022 31.823 -0.159 0.000 0.646 135 V HN 0.460 nan 8.190 nan 0.000 0.447 136 L N -0.578 120.446 121.223 -0.331 0.000 2.362 136 L HA -0.111 4.228 4.340 -0.002 0.000 0.219 136 L C 2.210 178.837 176.870 -0.406 0.000 1.134 136 L CA 1.396 56.026 54.840 -0.350 0.000 0.807 136 L CB -0.550 41.234 42.059 -0.459 0.000 0.927 136 L HN 0.324 nan 8.230 nan 0.000 0.447 137 T N -1.725 112.465 114.554 -0.607 0.000 3.069 137 T HA 0.004 4.353 4.350 -0.002 0.000 0.252 137 T C 1.852 176.261 174.700 -0.485 0.000 1.053 137 T CA 0.729 62.312 62.100 -0.863 0.000 0.964 137 T CB 0.182 68.423 68.868 -1.044 0.000 1.005 137 T HN 0.448 nan 8.240 nan 0.000 0.532 138 S N 1.187 116.730 115.700 -0.262 0.000 2.447 138 S HA 0.044 4.513 4.470 -0.002 0.000 0.233 138 S C 1.459 176.029 174.600 -0.051 0.000 1.006 138 S CA 0.645 58.756 58.200 -0.148 0.000 0.957 138 S CB -0.221 62.906 63.200 -0.121 0.000 0.773 138 S HN 0.394 nan 8.310 nan 0.000 0.507 139 K N -0.523 119.883 120.400 0.009 0.000 2.440 139 K HA 0.276 4.595 4.320 -0.002 0.000 0.206 139 K C 0.295 176.944 176.600 0.082 0.000 1.025 139 K CA -0.292 56.014 56.287 0.031 0.000 1.135 139 K CB 0.050 32.539 32.500 -0.019 0.000 0.856 139 K HN 0.197 nan 8.250 nan 0.000 0.502 140 Y N 2.059 122.295 120.300 -0.107 0.000 2.224 140 Y HA -0.174 4.375 4.550 -0.002 0.000 0.289 140 Y C 1.094 176.973 175.900 -0.035 0.000 1.146 140 Y CA 0.961 59.013 58.100 -0.081 0.000 1.182 140 Y CB 0.066 38.487 38.460 -0.065 0.000 0.983 140 Y HN 0.147 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.581 120.500 0.134 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.148 56.100 0.080 0.000 0.921 141 R CB 0.000 30.346 30.300 0.076 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535