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 1jy7_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 L N 2.745 123.984 121.223 0.027 0.000 3.133 2 L HA -0.102 4.238 4.340 -0.000 0.000 0.697 2 L C 0.493 177.371 176.870 0.014 0.000 1.093 2 L CA 0.354 55.212 54.840 0.030 0.000 1.305 2 L CB -1.583 40.504 42.059 0.046 0.000 1.841 2 L HN 0.813 nan 8.230 nan 0.000 0.896 3 S N 2.280 117.984 115.700 0.008 0.000 2.612 3 S HA 0.366 4.836 4.470 -0.000 0.000 0.253 3 S C -0.606 173.993 174.600 -0.002 0.000 1.346 3 S CA -0.371 57.831 58.200 0.002 0.000 0.976 3 S CB 0.811 64.011 63.200 -0.000 0.000 0.949 3 S HN 0.511 nan 8.310 nan 0.000 0.584 4 P HA -0.139 nan 4.420 nan 0.000 0.214 4 P C 1.645 178.939 177.300 -0.011 0.000 1.163 4 P CA 2.004 65.100 63.100 -0.007 0.000 0.883 4 P CB -0.560 31.136 31.700 -0.005 0.000 0.788 5 A N 0.525 123.340 122.820 -0.009 0.000 1.903 5 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 5 A C 2.052 179.628 177.584 -0.013 0.000 1.191 5 A CA 2.505 54.536 52.037 -0.010 0.000 0.638 5 A CB -1.602 17.393 19.000 -0.008 0.000 0.823 5 A HN 0.125 nan 8.150 nan 0.000 0.451 6 D N 0.140 120.533 120.400 -0.011 0.000 2.242 6 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 6 D C 1.929 178.207 176.300 -0.036 0.000 1.005 6 D CA 2.081 56.074 54.000 -0.011 0.000 0.856 6 D CB -0.539 40.264 40.800 0.004 0.000 1.001 6 D HN 0.754 nan 8.370 nan 0.000 0.452 7 K N 0.079 120.451 120.400 -0.046 0.000 2.362 7 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 7 K C 1.834 178.386 176.600 -0.079 0.000 1.045 7 K CA 1.316 57.550 56.287 -0.088 0.000 0.936 7 K CB -0.412 32.049 32.500 -0.065 0.000 0.747 7 K HN 0.066 nan 8.250 nan 0.000 0.467 8 T N 1.388 115.916 114.554 -0.044 0.000 2.770 8 T HA -0.038 4.312 4.350 -0.000 0.000 0.258 8 T C 1.386 176.073 174.700 -0.022 0.000 1.039 8 T CA 1.423 63.506 62.100 -0.029 0.000 1.143 8 T CB -0.263 68.596 68.868 -0.015 0.000 0.866 8 T HN 0.339 nan 8.240 nan 0.000 0.428 9 N N 1.189 119.878 118.700 -0.017 0.000 2.069 9 N HA -0.083 4.657 4.740 -0.000 0.000 0.191 9 N C 1.880 177.394 175.510 0.005 0.000 1.031 9 N CA 0.834 53.884 53.050 0.000 0.000 0.852 9 N CB -0.867 37.620 38.487 0.001 0.000 1.018 9 N HN 0.113 nan 8.380 nan 0.000 0.423 10 V N 1.348 121.236 119.914 -0.044 0.000 2.250 10 V HA -0.327 3.792 4.120 -0.000 0.000 0.250 10 V C 2.056 178.136 176.094 -0.023 0.000 1.060 10 V CA 1.748 63.990 62.300 -0.096 0.000 1.030 10 V CB -0.532 31.079 31.823 -0.353 0.000 0.643 10 V HN 0.359 nan 8.190 nan 0.000 0.445 11 K N 0.234 120.609 120.400 -0.041 0.000 1.991 11 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 11 K C 2.384 179.033 176.600 0.083 0.000 1.049 11 K CA 1.654 57.955 56.287 0.023 0.000 0.932 11 K CB -0.635 31.859 32.500 -0.009 0.000 0.717 11 K HN 0.467 nan 8.250 nan 0.000 0.441 12 A N 1.692 124.545 122.820 0.056 0.000 1.869 12 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 12 A C 2.439 180.079 177.584 0.093 0.000 1.203 12 A CA 2.463 54.537 52.037 0.061 0.000 0.638 12 A CB -1.052 17.975 19.000 0.045 0.000 0.831 12 A HN 0.408 nan 8.150 nan 0.000 0.450 13 A N -2.169 120.727 122.820 0.126 0.000 1.898 13 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 13 A C 2.148 179.864 177.584 0.220 0.000 1.181 13 A CA 1.298 53.437 52.037 0.171 0.000 0.620 13 A CB -0.870 18.253 19.000 0.205 0.000 0.819 13 A HN 0.848 nan 8.150 nan 0.000 0.442 14 W N 0.739 122.067 121.300 0.047 0.000 2.465 14 W HA -0.067 4.593 4.660 0.000 0.000 0.268 14 W C 1.880 178.425 176.519 0.044 0.000 1.242 14 W CA 0.975 58.354 57.345 0.056 0.000 1.248 14 W CB -0.046 29.419 29.460 0.009 0.000 1.118 14 W HN 0.406 nan 8.180 nan 0.000 0.587 15 G N 0.640 109.505 108.800 0.107 0.000 2.396 15 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.214 15 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.214 15 G C 1.489 176.370 174.900 -0.031 0.000 1.166 15 G CA 0.401 45.512 45.100 0.018 0.000 0.793 15 G HN -0.008 nan 8.290 nan 0.000 0.533 16 K N 0.685 121.091 120.400 0.011 0.000 2.442 16 K HA 0.006 4.326 4.320 -0.000 0.000 0.198 16 K C 2.331 178.937 176.600 0.009 0.000 1.044 16 K CA 0.373 56.674 56.287 0.024 0.000 0.948 16 K CB -0.151 32.388 32.500 0.064 0.000 0.762 16 K HN 0.346 nan 8.250 nan 0.000 0.472 17 V N -0.195 119.655 119.914 -0.106 0.000 2.278 17 V HA -0.020 4.100 4.120 -0.000 0.000 0.238 17 V C 1.902 177.863 176.094 -0.223 0.000 1.039 17 V CA 1.619 63.805 62.300 -0.190 0.000 1.017 17 V CB -1.101 30.382 31.823 -0.567 0.000 0.657 17 V HN 0.508 nan 8.190 nan 0.000 0.462 18 G N 0.539 109.152 108.800 -0.312 0.000 2.675 18 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.312 18 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.312 18 G C 1.210 175.918 174.900 -0.320 0.000 1.186 18 G CA 0.953 45.893 45.100 -0.267 0.000 0.965 18 G HN 1.220 nan 8.290 nan 0.000 0.548 19 A N -0.878 121.699 122.820 -0.405 0.000 2.119 19 A HA 0.218 4.538 4.320 -0.000 0.000 0.216 19 A C 1.854 179.136 177.584 -0.504 0.000 1.152 19 A CA 1.883 53.665 52.037 -0.424 0.000 0.708 19 A CB -0.500 18.233 19.000 -0.445 0.000 0.805 19 A HN 0.743 nan 8.150 nan 0.000 0.460 20 H N -0.302 118.487 119.070 -0.468 0.000 2.502 20 H HA 0.096 4.652 4.556 -0.000 0.000 0.283 20 H C 2.487 177.297 175.328 -0.864 0.000 1.015 20 H CA 0.869 56.437 56.048 -0.800 0.000 1.298 20 H CB -0.470 28.558 29.762 -1.223 0.000 1.411 20 H HN 0.521 nan 8.280 nan 0.000 0.556 21 A N 1.232 123.740 122.820 -0.519 0.000 1.915 21 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 21 A C 2.846 180.350 177.584 -0.132 0.000 1.198 21 A CA 2.137 53.962 52.037 -0.353 0.000 0.647 21 A CB -1.345 17.470 19.000 -0.308 0.000 0.825 21 A HN 0.490 nan 8.150 nan 0.000 0.456 22 G N -0.852 107.871 108.800 -0.127 0.000 2.418 22 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 22 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 22 G C 1.413 176.307 174.900 -0.011 0.000 1.158 22 G CA 1.023 46.101 45.100 -0.036 0.000 0.771 22 G HN 0.706 nan 8.290 nan 0.000 0.545 23 E N -0.231 119.924 120.200 -0.076 0.000 2.031 23 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 23 E C 2.218 178.905 176.600 0.145 0.000 0.994 23 E CA 1.028 57.425 56.400 -0.006 0.000 0.800 23 E CB -0.389 29.270 29.700 -0.068 0.000 0.752 23 E HN 0.678 nan 8.360 nan 0.000 0.447 24 Y N 0.825 121.106 120.300 -0.032 0.000 2.165 24 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 24 Y C 2.747 178.685 175.900 0.063 0.000 1.155 24 Y CA 0.204 58.307 58.100 0.005 0.000 1.164 24 Y CB -0.470 37.984 38.460 -0.010 0.000 0.978 24 Y HN 0.174 nan 8.280 nan 0.000 0.513 25 G N 0.283 109.229 108.800 0.243 0.000 2.514 25 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 25 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 25 G C 1.858 176.851 174.900 0.154 0.000 1.198 25 G CA 1.244 46.466 45.100 0.203 0.000 0.780 25 G HN 0.461 nan 8.290 nan 0.000 0.565 26 A N 0.501 123.398 122.820 0.129 0.000 1.933 26 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 26 A C 2.165 179.797 177.584 0.080 0.000 1.175 26 A CA 2.126 54.223 52.037 0.100 0.000 0.628 26 A CB -0.517 18.521 19.000 0.062 0.000 0.814 26 A HN 0.529 nan 8.150 nan 0.000 0.444 27 E N -0.107 120.150 120.200 0.095 0.000 2.058 27 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 27 E C 2.188 178.818 176.600 0.051 0.000 0.997 27 E CA 1.228 57.677 56.400 0.080 0.000 0.801 27 E CB -0.308 29.469 29.700 0.128 0.000 0.746 27 E HN 0.538 nan 8.360 nan 0.000 0.450 28 A N 1.181 124.035 122.820 0.058 0.000 1.873 28 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 28 A C 2.263 179.826 177.584 -0.036 0.000 1.193 28 A CA 1.671 53.716 52.037 0.014 0.000 0.629 28 A CB -0.981 18.047 19.000 0.047 0.000 0.826 28 A HN 0.355 nan 8.150 nan 0.000 0.447 29 L N -0.971 120.237 121.223 -0.025 0.000 1.990 29 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 29 L C 2.753 179.573 176.870 -0.083 0.000 1.072 29 L CA 2.193 56.955 54.840 -0.129 0.000 0.755 29 L CB -0.537 41.549 42.059 0.046 0.000 0.889 29 L HN 0.676 nan 8.230 nan 0.000 0.432 30 E N 0.194 120.451 120.200 0.094 0.000 2.038 30 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 30 E C 2.324 178.982 176.600 0.096 0.000 1.000 30 E CA 1.314 57.813 56.400 0.166 0.000 0.803 30 E CB 0.005 29.751 29.700 0.076 0.000 0.750 30 E HN 0.299 nan 8.360 nan 0.000 0.448 31 R N -0.071 120.446 120.500 0.028 0.000 2.117 31 R HA -0.194 4.145 4.340 -0.000 0.000 0.243 31 R C 2.532 178.841 176.300 0.014 0.000 1.143 31 R CA 1.917 58.022 56.100 0.008 0.000 0.968 31 R CB -0.378 29.907 30.300 -0.024 0.000 0.863 31 R HN 0.399 nan 8.270 nan 0.000 0.444 32 M N -0.113 119.463 119.600 -0.040 0.000 2.064 32 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 32 M C 1.510 177.820 176.300 0.015 0.000 1.073 32 M CA 1.773 57.069 55.300 -0.007 0.000 1.124 32 M CB -0.082 32.356 32.600 -0.270 0.000 1.326 32 M HN -0.003 nan 8.290 nan 0.000 0.410 33 F N 0.808 120.793 119.950 0.059 0.000 2.154 33 F HA -0.247 4.280 4.527 -0.000 0.000 0.301 33 F C 2.180 177.998 175.800 0.031 0.000 1.087 33 F CA 1.411 59.434 58.000 0.039 0.000 1.274 33 F CB -1.002 37.986 39.000 -0.021 0.000 1.009 33 F HN 0.175 nan 8.300 nan 0.000 0.485 34 L N -1.234 120.095 121.223 0.177 0.000 2.044 34 L HA -0.188 4.152 4.340 -0.000 0.000 0.205 34 L C 2.472 179.316 176.870 -0.043 0.000 1.075 34 L CA 1.396 56.277 54.840 0.069 0.000 0.747 34 L CB -0.633 41.456 42.059 0.050 0.000 0.903 34 L HN 0.069 nan 8.230 nan 0.000 0.435 35 S N -0.681 114.930 115.700 -0.150 0.000 2.371 35 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 35 S C 0.436 174.620 174.600 -0.693 0.000 1.029 35 S CA 0.886 58.792 58.200 -0.489 0.000 0.978 35 S CB -0.063 62.703 63.200 -0.724 0.000 0.833 35 S HN 0.195 nan 8.310 nan 0.000 0.466 36 F N 1.022 120.994 119.950 0.036 0.000 2.371 36 F HA 0.414 4.941 4.527 -0.000 0.000 0.343 36 F C -2.213 173.630 175.800 0.072 0.000 1.150 36 F CA -2.451 55.574 58.000 0.041 0.000 1.220 36 F CB 0.765 39.777 39.000 0.020 0.000 1.475 36 F HN -0.025 nan 8.300 nan 0.000 0.521 37 P HA -0.242 nan 4.420 nan 0.000 0.217 37 P C 2.100 179.517 177.300 0.195 0.000 1.151 37 P CA 1.766 64.966 63.100 0.166 0.000 0.849 37 P CB 0.167 31.926 31.700 0.098 0.000 0.787 38 T N -1.260 113.406 114.554 0.187 0.000 2.822 38 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 38 T C 1.663 176.505 174.700 0.236 0.000 1.064 38 T CA 2.330 64.537 62.100 0.178 0.000 1.131 38 T CB -1.217 67.746 68.868 0.159 0.000 0.858 38 T HN 0.263 nan 8.240 nan 0.000 0.483 39 T N -0.523 114.194 114.554 0.271 0.000 2.962 39 T HA 0.023 4.373 4.350 -0.000 0.000 0.270 39 T C 1.795 176.804 174.700 0.515 0.000 1.088 39 T CA 0.776 63.072 62.100 0.325 0.000 1.127 39 T CB -0.351 68.613 68.868 0.160 0.000 0.883 39 T HN 0.489 nan 8.240 nan 0.000 0.493 40 K N 0.845 121.521 120.400 0.461 0.000 2.360 40 K HA -0.028 4.292 4.320 -0.000 0.000 0.201 40 K C 2.207 178.984 176.600 0.295 0.000 1.046 40 K CA 1.186 57.717 56.287 0.407 0.000 0.945 40 K CB -0.469 32.154 32.500 0.206 0.000 0.750 40 K HN 0.364 nan 8.250 nan 0.000 0.464 41 T N 0.627 115.321 114.554 0.234 0.000 2.849 41 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 41 T C 1.244 175.910 174.700 -0.057 0.000 1.066 41 T CA 1.204 63.334 62.100 0.050 0.000 1.130 41 T CB -0.207 68.626 68.868 -0.057 0.000 0.864 41 T HN 0.294 nan 8.240 nan 0.000 0.481 42 Y N -0.659 119.640 120.300 -0.001 0.000 2.519 42 Y HA 0.229 4.779 4.550 -0.000 0.000 0.287 42 Y C 0.351 175.934 175.900 -0.529 0.000 1.128 42 Y CA 0.020 57.963 58.100 -0.262 0.000 1.282 42 Y CB 0.129 38.356 38.460 -0.389 0.000 1.027 42 Y HN 0.151 nan 8.280 nan 0.000 0.551 43 F N 0.850 120.773 119.950 -0.045 0.000 2.471 43 F HA 0.321 4.848 4.527 -0.000 0.000 0.318 43 F C -1.731 173.889 175.800 -0.299 0.000 1.308 43 F CA -2.865 54.891 58.000 -0.407 0.000 1.162 43 F CB 0.407 38.938 39.000 -0.781 0.000 1.383 43 F HN -0.126 nan 8.300 nan 0.000 0.552 44 P HA -0.234 nan 4.420 nan 0.000 0.213 44 P C 1.648 179.024 177.300 0.126 0.000 1.170 44 P CA 1.983 65.147 63.100 0.106 0.000 0.893 44 P CB -0.138 31.645 31.700 0.137 0.000 0.784 45 H N -1.057 118.092 119.070 0.132 0.000 2.489 45 H HA -0.003 4.553 4.556 -0.000 0.000 0.295 45 H C 1.021 176.520 175.328 0.286 0.000 1.082 45 H CA 0.123 56.281 56.048 0.184 0.000 1.295 45 H CB -1.885 27.995 29.762 0.197 0.000 1.380 45 H HN 0.158 nan 8.280 nan 0.000 0.548 46 F N 1.980 121.663 119.950 -0.445 0.000 2.545 46 F HA -0.008 4.519 4.527 0.000 0.000 0.348 46 F C 0.977 176.666 175.800 -0.185 0.000 1.163 46 F CA -0.429 57.384 58.000 -0.312 0.000 1.331 46 F CB 0.538 39.316 39.000 -0.371 0.000 1.138 46 F HN 0.112 nan 8.300 nan 0.000 0.602 47 D N 3.348 123.688 120.400 -0.100 0.000 2.329 47 D HA 0.181 4.821 4.640 -0.000 0.000 0.232 47 D C -0.204 176.014 176.300 -0.137 0.000 1.088 47 D CA -0.365 53.571 54.000 -0.107 0.000 0.835 47 D CB 0.980 41.701 40.800 -0.132 0.000 1.078 47 D HN 0.205 nan 8.370 nan 0.000 0.495 48 L N 3.075 124.222 121.223 -0.126 0.000 2.818 48 L HA 0.135 4.475 4.340 -0.000 0.000 0.243 48 L C 1.157 177.969 176.870 -0.097 0.000 1.185 48 L CA -0.071 54.661 54.840 -0.179 0.000 0.988 48 L CB -1.502 40.383 42.059 -0.290 0.000 1.292 48 L HN 0.409 nan 8.230 nan 0.000 0.519 49 S N -1.582 114.083 115.700 -0.058 0.000 2.658 49 S HA -0.088 4.382 4.470 -0.000 0.000 0.249 49 S C 1.426 176.037 174.600 0.018 0.000 1.363 49 S CA 0.378 58.576 58.200 -0.003 0.000 0.964 49 S CB 0.526 63.729 63.200 0.005 0.000 0.973 49 S HN 0.447 nan 8.310 nan 0.000 0.588 50 H N 0.022 119.084 119.070 -0.014 0.000 2.333 50 H HA 0.143 4.698 4.556 -0.000 0.000 0.302 50 H C 2.150 177.478 175.328 -0.000 0.000 1.075 50 H CA 2.072 58.120 56.048 0.000 0.000 1.348 50 H CB -0.904 28.860 29.762 0.003 0.000 1.393 50 H HN 0.684 nan 8.280 nan 0.000 0.509 51 G N -0.643 108.177 108.800 0.034 0.000 2.453 51 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 51 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 51 G C 0.437 175.301 174.900 -0.060 0.000 1.147 51 G CA 0.423 45.514 45.100 -0.015 0.000 0.802 51 G HN 0.485 nan 8.290 nan 0.000 0.535 52 S N 0.399 116.061 115.700 -0.063 0.000 4.620 52 S HA -0.035 4.435 4.470 -0.000 0.000 0.552 52 S C 1.719 176.258 174.600 -0.101 0.000 0.994 52 S CA 0.577 58.720 58.200 -0.095 0.000 0.991 52 S CB 0.015 63.140 63.200 -0.126 0.000 1.522 52 S HN 0.855 nan 8.310 nan 0.000 0.402 53 A N 4.902 127.662 122.820 -0.099 0.000 2.014 53 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 53 A C 2.073 179.588 177.584 -0.115 0.000 1.163 53 A CA 1.431 53.418 52.037 -0.084 0.000 0.652 53 A CB -0.361 18.600 19.000 -0.065 0.000 0.808 53 A HN 0.927 nan 8.150 nan 0.000 0.449 54 Q N -0.526 119.140 119.800 -0.223 0.000 2.084 54 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 54 Q C 2.102 177.964 176.000 -0.230 0.000 0.978 54 Q CA 1.722 57.294 55.803 -0.385 0.000 0.844 54 Q CB -0.225 27.978 28.738 -0.892 0.000 0.898 54 Q HN 0.518 nan 8.270 nan 0.000 0.426 55 V N 0.624 120.438 119.914 -0.165 0.000 2.323 55 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 55 V C 2.144 178.278 176.094 0.066 0.000 1.041 55 V CA 1.746 64.059 62.300 0.021 0.000 1.025 55 V CB -0.410 31.402 31.823 -0.019 0.000 0.656 55 V HN 0.204 nan 8.190 nan 0.000 0.451 56 K N 0.991 121.391 120.400 -0.000 0.000 2.063 56 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 56 K C 1.987 178.611 176.600 0.040 0.000 1.048 56 K CA 1.819 58.111 56.287 0.009 0.000 0.928 56 K CB -0.941 31.545 32.500 -0.022 0.000 0.713 56 K HN 0.448 nan 8.250 nan 0.000 0.442 57 G N -1.103 107.720 108.800 0.037 0.000 2.396 57 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.214 57 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.214 57 G C 1.507 176.475 174.900 0.114 0.000 1.166 57 G CA 0.598 45.730 45.100 0.053 0.000 0.793 57 G HN 0.403 nan 8.290 nan 0.000 0.533 58 H N 1.289 120.423 119.070 0.106 0.000 2.495 58 H HA -0.009 4.547 4.556 -0.000 0.000 0.287 58 H C 2.625 178.053 175.328 0.168 0.000 1.033 58 H CA 1.194 57.362 56.048 0.201 0.000 1.307 58 H CB -0.244 29.737 29.762 0.365 0.000 1.401 58 H HN 0.312 nan 8.280 nan 0.000 0.555 59 G N 0.486 109.440 108.800 0.256 0.000 2.422 59 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 59 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 59 G C 1.848 176.836 174.900 0.147 0.000 1.140 59 G CA 0.562 45.781 45.100 0.198 0.000 0.775 59 G HN 0.350 nan 8.290 nan 0.000 0.545 60 K N 0.430 120.890 120.400 0.100 0.000 2.116 60 K HA 0.063 4.383 4.320 -0.000 0.000 0.203 60 K C 2.383 179.025 176.600 0.069 0.000 1.052 60 K CA 0.652 56.982 56.287 0.071 0.000 0.952 60 K CB -0.144 32.379 32.500 0.038 0.000 0.729 60 K HN 0.136 nan 8.250 nan 0.000 0.446 61 K N 0.346 120.761 120.400 0.026 0.000 2.074 61 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 61 K C 1.934 178.560 176.600 0.042 0.000 1.048 61 K CA 1.689 57.963 56.287 -0.021 0.000 0.926 61 K CB -0.041 32.332 32.500 -0.212 0.000 0.713 61 K HN 0.013 nan 8.250 nan 0.000 0.444 62 V N 0.824 120.796 119.914 0.097 0.000 2.453 62 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 62 V C 2.277 178.482 176.094 0.185 0.000 1.048 62 V CA 1.745 64.142 62.300 0.161 0.000 1.049 62 V CB -0.517 31.438 31.823 0.220 0.000 0.672 62 V HN 0.338 nan 8.190 nan 0.000 0.457 63 A N 0.229 123.174 122.820 0.208 0.000 1.865 63 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 63 A C 2.037 179.804 177.584 0.304 0.000 1.191 63 A CA 2.129 54.345 52.037 0.298 0.000 0.623 63 A CB -0.731 18.401 19.000 0.220 0.000 0.826 63 A HN 0.529 nan 8.150 nan 0.000 0.444 64 D N 0.063 120.579 120.400 0.193 0.000 2.123 64 D HA -0.131 4.508 4.640 -0.000 0.000 0.196 64 D C 2.241 178.639 176.300 0.165 0.000 0.992 64 D CA 1.584 55.683 54.000 0.165 0.000 0.833 64 D CB -0.434 40.428 40.800 0.104 0.000 0.954 64 D HN 0.450 nan 8.370 nan 0.000 0.455 65 A N 0.955 123.861 122.820 0.142 0.000 1.883 65 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 65 A C 2.459 180.106 177.584 0.105 0.000 1.186 65 A CA 1.007 53.114 52.037 0.117 0.000 0.624 65 A CB -0.819 18.244 19.000 0.105 0.000 0.822 65 A HN 0.202 nan 8.150 nan 0.000 0.444 66 L N -0.924 120.364 121.223 0.108 0.000 2.083 66 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 66 L C 2.795 179.652 176.870 -0.022 0.000 1.083 66 L CA 1.665 56.503 54.840 -0.005 0.000 0.752 66 L CB -0.960 41.022 42.059 -0.129 0.000 0.899 66 L HN 0.340 nan 8.230 nan 0.000 0.433 67 T N -0.409 114.274 114.554 0.215 0.000 2.652 67 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 67 T C 1.833 176.602 174.700 0.116 0.000 1.039 67 T CA 1.740 64.036 62.100 0.327 0.000 1.153 67 T CB -0.383 68.726 68.868 0.402 0.000 0.863 67 T HN 0.369 nan 8.240 nan 0.000 0.428 68 N N 1.605 120.368 118.700 0.105 0.000 2.104 68 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 68 N C 2.010 177.551 175.510 0.052 0.000 1.024 68 N CA 1.749 54.840 53.050 0.068 0.000 0.853 68 N CB -0.317 38.252 38.487 0.136 0.000 1.008 68 N HN 0.398 nan 8.380 nan 0.000 0.424 69 A N 0.485 123.359 122.820 0.090 0.000 2.015 69 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 69 A C 2.515 180.158 177.584 0.097 0.000 1.163 69 A CA 0.958 53.071 52.037 0.127 0.000 0.646 69 A CB -0.441 18.640 19.000 0.136 0.000 0.806 69 A HN 0.204 nan 8.150 nan 0.000 0.448 70 V N -0.329 119.571 119.914 -0.023 0.000 2.453 70 V HA -0.187 3.932 4.120 -0.000 0.000 0.247 70 V C 2.968 178.975 176.094 -0.146 0.000 1.048 70 V CA 1.682 63.855 62.300 -0.212 0.000 1.049 70 V CB -1.056 30.585 31.823 -0.304 0.000 0.672 70 V HN 0.607 nan 8.190 nan 0.000 0.457 71 A N -0.361 122.371 122.820 -0.148 0.000 1.832 71 A HA -0.183 4.136 4.320 -0.000 0.000 0.214 71 A C 1.747 179.172 177.584 -0.265 0.000 1.200 71 A CA 1.402 53.284 52.037 -0.260 0.000 0.610 71 A CB -0.700 18.032 19.000 -0.448 0.000 0.842 71 A HN 0.653 nan 8.150 nan 0.000 0.444 72 H N 0.035 119.119 119.070 0.023 0.000 2.770 72 H HA 0.173 4.729 4.556 -0.000 0.000 0.315 72 H C 1.641 176.984 175.328 0.025 0.000 1.127 72 H CA 0.455 56.516 56.048 0.022 0.000 1.155 72 H CB -0.584 29.193 29.762 0.025 0.000 1.397 72 H HN 0.260 nan 8.280 nan 0.000 0.538 73 V N 1.074 121.028 119.914 0.066 0.000 2.278 73 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 73 V C 1.287 177.421 176.094 0.068 0.000 1.062 73 V CA 2.163 64.499 62.300 0.060 0.000 1.038 73 V CB 0.008 31.820 31.823 -0.018 0.000 0.646 73 V HN 0.338 nan 8.190 nan 0.000 0.447 74 D N 0.195 120.627 120.400 0.054 0.000 2.379 74 D HA 0.065 4.705 4.640 -0.000 0.000 0.243 74 D C 0.173 176.502 176.300 0.049 0.000 1.088 74 D CA 1.075 55.102 54.000 0.044 0.000 0.925 74 D CB -0.201 40.620 40.800 0.035 0.000 0.888 74 D HN 0.692 nan 8.370 nan 0.000 0.529 75 D N -0.614 119.825 120.400 0.067 0.000 2.492 75 D HA 0.079 4.719 4.640 -0.000 0.000 0.229 75 D C 0.571 176.906 176.300 0.059 0.000 1.345 75 D CA -0.168 53.861 54.000 0.048 0.000 0.912 75 D CB 0.007 40.827 40.800 0.033 0.000 1.526 75 D HN -0.197 nan 8.370 nan 0.000 0.505 76 M N 1.503 121.131 119.600 0.047 0.000 2.552 76 M HA 0.154 4.634 4.480 -0.000 0.000 0.264 76 M C -0.912 175.393 176.300 0.009 0.000 1.159 76 M CA 0.291 55.617 55.300 0.043 0.000 1.176 76 M CB -0.495 32.130 32.600 0.040 0.000 1.327 76 M HN 0.201 nan 8.290 nan 0.000 0.481 77 P HA -0.115 nan 4.420 nan 0.000 0.226 77 P C 0.082 177.372 177.300 -0.017 0.000 1.146 77 P CA 1.507 64.596 63.100 -0.019 0.000 0.773 77 P CB -0.179 31.509 31.700 -0.022 0.000 0.772 78 N N 0.188 118.879 118.700 -0.015 0.000 2.428 78 N HA 0.090 4.830 4.740 -0.000 0.000 0.181 78 N C 1.941 177.434 175.510 -0.028 0.000 1.028 78 N CA 1.010 54.045 53.050 -0.025 0.000 0.877 78 N CB -1.040 37.425 38.487 -0.037 0.000 1.064 78 N HN -0.029 nan 8.380 nan 0.000 0.434 79 A N 0.325 123.131 122.820 -0.024 0.000 2.067 79 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 79 A C 1.602 179.200 177.584 0.024 0.000 1.158 79 A CA 1.028 53.058 52.037 -0.012 0.000 0.661 79 A CB -0.444 18.583 19.000 0.046 0.000 0.801 79 A HN 0.233 nan 8.150 nan 0.000 0.452 80 L N -0.559 120.674 121.223 0.017 0.000 2.701 80 L HA 0.027 4.367 4.340 -0.000 0.000 0.238 80 L C 2.321 179.200 176.870 0.015 0.000 1.106 80 L CA 0.726 55.579 54.840 0.021 0.000 0.898 80 L CB -0.100 41.961 42.059 0.002 0.000 1.188 80 L HN 0.415 nan 8.230 nan 0.000 0.508 81 S N 1.037 116.738 115.700 0.001 0.000 2.461 81 S HA -0.265 4.204 4.470 -0.000 0.000 0.249 81 S C 1.959 176.568 174.600 0.015 0.000 1.012 81 S CA 1.228 59.428 58.200 -0.001 0.000 0.982 81 S CB -0.343 62.852 63.200 -0.009 0.000 0.764 81 S HN 0.420 nan 8.310 nan 0.000 0.506 82 A N 1.559 124.396 122.820 0.027 0.000 1.930 82 A HA 0.349 4.669 4.320 -0.000 0.000 0.215 82 A C 2.234 179.857 177.584 0.066 0.000 1.176 82 A CA 0.884 52.943 52.037 0.037 0.000 0.632 82 A CB -0.531 18.491 19.000 0.037 0.000 0.819 82 A HN 0.531 nan 8.150 nan 0.000 0.445 83 L N -0.305 120.977 121.223 0.098 0.000 2.240 83 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 83 L C 2.709 179.711 176.870 0.220 0.000 1.106 83 L CA 0.954 55.913 54.840 0.198 0.000 0.793 83 L CB -0.359 41.828 42.059 0.214 0.000 0.927 83 L HN 0.298 nan 8.230 nan 0.000 0.446 84 S N -0.020 115.736 115.700 0.093 0.000 2.351 84 S HA -0.212 4.258 4.470 -0.000 0.000 0.220 84 S C 1.555 176.182 174.600 0.044 0.000 1.035 84 S CA 1.527 59.747 58.200 0.034 0.000 1.031 84 S CB -0.334 62.848 63.200 -0.031 0.000 0.928 84 S HN 0.458 nan 8.310 nan 0.000 0.433 85 D N 1.091 121.517 120.400 0.043 0.000 2.133 85 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 85 D C 1.968 178.305 176.300 0.060 0.000 0.997 85 D CA 0.929 54.961 54.000 0.053 0.000 0.840 85 D CB -0.352 40.468 40.800 0.033 0.000 0.947 85 D HN 0.210 nan 8.370 nan 0.000 0.452 86 L N 0.728 121.985 121.223 0.056 0.000 1.976 86 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 86 L C 2.129 179.000 176.870 0.002 0.000 1.071 86 L CA 1.975 56.819 54.840 0.006 0.000 0.746 86 L CB -0.855 41.185 42.059 -0.031 0.000 0.890 86 L HN -0.005 nan 8.230 nan 0.000 0.432 87 H N -0.835 118.289 119.070 0.089 0.000 2.389 87 H HA 0.084 4.640 4.556 -0.000 0.000 0.299 87 H C 2.011 177.430 175.328 0.152 0.000 1.081 87 H CA 1.529 57.666 56.048 0.149 0.000 1.345 87 H CB -0.184 29.729 29.762 0.252 0.000 1.393 87 H HN 0.526 nan 8.280 nan 0.000 0.520 88 A N -0.574 122.322 122.820 0.127 0.000 1.862 88 A HA -0.090 4.230 4.320 -0.000 0.000 0.211 88 A C 1.968 179.547 177.584 -0.009 0.000 1.220 88 A CA 1.307 53.252 52.037 -0.153 0.000 0.616 88 A CB -0.648 18.031 19.000 -0.535 0.000 0.878 88 A HN 0.552 nan 8.150 nan 0.000 0.453 89 H N -1.229 117.797 119.070 -0.074 0.000 2.415 89 H HA 0.098 4.654 4.556 0.000 0.000 0.297 89 H C 2.154 177.492 175.328 0.017 0.000 1.048 89 H CA 1.201 57.236 56.048 -0.022 0.000 1.365 89 H CB 0.174 29.913 29.762 -0.039 0.000 1.421 89 H HN 0.436 nan 8.280 nan 0.000 0.533 90 K N 0.338 120.810 120.400 0.121 0.000 2.078 90 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 90 K C 1.855 178.491 176.600 0.061 0.000 1.043 90 K CA 0.645 56.952 56.287 0.034 0.000 0.960 90 K CB 0.264 32.749 32.500 -0.024 0.000 0.761 90 K HN 0.247 nan 8.250 nan 0.000 0.448 91 L N 0.327 121.596 121.223 0.076 0.000 2.307 91 L HA 0.148 4.488 4.340 -0.000 0.000 0.211 91 L C 0.273 177.262 176.870 0.198 0.000 1.099 91 L CA 0.100 54.999 54.840 0.099 0.000 0.816 91 L CB -0.126 41.968 42.059 0.057 0.000 0.952 91 L HN 0.190 nan 8.230 nan 0.000 0.455 92 R N 0.434 121.091 120.500 0.262 0.000 3.146 92 R HA -0.123 4.217 4.340 -0.000 0.000 0.250 92 R C -0.797 175.743 176.300 0.401 0.000 0.912 92 R CA -0.210 56.107 56.100 0.361 0.000 0.633 92 R CB -1.829 28.623 30.300 0.254 0.000 1.180 92 R HN 0.047 nan 8.270 nan 0.000 0.464 93 V N 1.268 121.458 119.914 0.460 0.000 2.530 93 V HA 0.043 4.163 4.120 -0.000 0.000 0.282 93 V C 0.989 177.247 176.094 0.273 0.000 1.048 93 V CA -0.342 62.162 62.300 0.341 0.000 0.997 93 V CB 1.440 33.313 31.823 0.083 0.000 0.987 93 V HN 0.240 nan 8.190 nan 0.000 0.477 94 D N 6.572 127.081 120.400 0.182 0.000 2.434 94 D HA 0.089 4.729 4.640 -0.000 0.000 0.252 94 D C -1.411 174.949 176.300 0.100 0.000 1.185 94 D CA -1.529 52.515 54.000 0.074 0.000 0.886 94 D CB 1.814 42.668 40.800 0.090 0.000 1.148 94 D HN 0.260 nan 8.370 nan 0.000 0.483 95 P HA -0.234 nan 4.420 nan 0.000 0.218 95 P C 1.574 178.993 177.300 0.199 0.000 1.152 95 P CA 0.688 63.911 63.100 0.205 0.000 0.857 95 P CB 0.179 31.875 31.700 -0.006 0.000 0.787 96 V N -0.343 119.607 119.914 0.060 0.000 2.469 96 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 96 V C 1.716 177.787 176.094 -0.038 0.000 1.064 96 V CA 2.353 64.657 62.300 0.006 0.000 1.066 96 V CB -1.335 30.476 31.823 -0.021 0.000 0.667 96 V HN 0.131 nan 8.190 nan 0.000 0.461 97 N N -0.460 118.192 118.700 -0.079 0.000 2.120 97 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 97 N C 1.689 177.039 175.510 -0.267 0.000 1.024 97 N CA 1.739 54.646 53.050 -0.238 0.000 0.852 97 N CB -0.358 37.891 38.487 -0.396 0.000 1.003 97 N HN 0.558 nan 8.380 nan 0.000 0.424 98 F N 1.592 121.461 119.950 -0.135 0.000 2.192 98 F HA -0.145 4.382 4.527 -0.001 0.000 0.301 98 F C 2.143 177.867 175.800 -0.127 0.000 1.079 98 F CA 1.106 59.030 58.000 -0.126 0.000 1.303 98 F CB -0.135 38.802 39.000 -0.105 0.000 1.024 98 F HN -0.030 nan 8.300 nan 0.000 0.494 99 K N 0.145 120.567 120.400 0.035 0.000 2.097 99 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 99 K C 1.936 178.471 176.600 -0.109 0.000 1.050 99 K CA 1.166 57.434 56.287 -0.031 0.000 0.938 99 K CB -0.370 32.098 32.500 -0.054 0.000 0.718 99 K HN 0.306 nan 8.250 nan 0.000 0.442 100 L N 0.538 121.620 121.223 -0.235 0.000 2.217 100 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 100 L C 2.238 178.974 176.870 -0.222 0.000 1.107 100 L CA 0.323 54.916 54.840 -0.412 0.000 0.783 100 L CB -0.237 41.396 42.059 -0.709 0.000 0.919 100 L HN 0.122 nan 8.230 nan 0.000 0.442 101 L N -1.292 119.829 121.223 -0.170 0.000 2.240 101 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 101 L C 2.404 179.249 176.870 -0.042 0.000 1.106 101 L CA 1.355 56.122 54.840 -0.121 0.000 0.793 101 L CB -0.211 41.759 42.059 -0.149 0.000 0.927 101 L HN 0.031 nan 8.230 nan 0.000 0.446 102 S N -1.427 114.267 115.700 -0.010 0.000 2.371 102 S HA -0.193 4.276 4.470 -0.000 0.000 0.224 102 S C 1.901 176.552 174.600 0.084 0.000 1.029 102 S CA 1.081 59.300 58.200 0.032 0.000 0.978 102 S CB -0.567 62.653 63.200 0.033 0.000 0.833 102 S HN 0.674 nan 8.310 nan 0.000 0.466 103 H N 0.157 119.221 119.070 -0.011 0.000 2.321 103 H HA -0.125 4.431 4.556 0.000 0.000 0.300 103 H C 1.882 177.229 175.328 0.030 0.000 1.087 103 H CA 1.754 57.817 56.048 0.024 0.000 1.319 103 H CB -0.236 29.537 29.762 0.020 0.000 1.379 103 H HN 0.383 nan 8.280 nan 0.000 0.501 104 C N 0.685 119.901 119.300 -0.141 0.000 2.432 104 C HA -0.082 4.378 4.460 -0.000 0.000 0.280 104 C C 2.813 177.731 174.990 -0.119 0.000 1.353 104 C CA 0.251 59.157 59.018 -0.186 0.000 1.766 104 C CB -1.027 26.677 27.740 -0.061 0.000 1.924 104 C HN 0.512 nan 8.230 nan 0.000 0.509 105 L N 0.113 121.311 121.223 -0.041 0.000 2.217 105 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 105 L C 2.170 179.050 176.870 0.016 0.000 1.107 105 L CA 1.661 56.518 54.840 0.029 0.000 0.783 105 L CB -0.473 41.633 42.059 0.078 0.000 0.919 105 L HN 0.302 nan 8.230 nan 0.000 0.442 106 L N -2.516 118.693 121.223 -0.023 0.000 2.162 106 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 106 L C 2.294 178.985 176.870 -0.298 0.000 1.086 106 L CA 0.315 55.124 54.840 -0.052 0.000 0.778 106 L CB -0.408 41.696 42.059 0.075 0.000 0.928 106 L HN -0.010 nan 8.230 nan 0.000 0.446 107 V N -0.253 119.478 119.914 -0.306 0.000 2.490 107 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 107 V C 2.496 178.373 176.094 -0.363 0.000 1.061 107 V CA 2.268 64.350 62.300 -0.362 0.000 1.064 107 V CB -0.759 30.851 31.823 -0.355 0.000 0.670 107 V HN 0.488 nan 8.190 nan 0.000 0.461 108 T N 0.005 114.390 114.554 -0.282 0.000 2.770 108 T HA -0.055 4.294 4.350 -0.000 0.000 0.263 108 T C 1.788 176.261 174.700 -0.379 0.000 1.039 108 T CA 0.951 62.884 62.100 -0.279 0.000 1.142 108 T CB -0.276 68.510 68.868 -0.136 0.000 0.868 108 T HN 0.196 nan 8.240 nan 0.000 0.435 109 L N 1.046 122.083 121.223 -0.309 0.000 2.353 109 L HA 0.133 4.473 4.340 -0.000 0.000 0.220 109 L C 2.235 178.853 176.870 -0.419 0.000 1.133 109 L CA 0.801 55.482 54.840 -0.265 0.000 0.798 109 L CB -0.706 41.349 42.059 -0.005 0.000 0.922 109 L HN 0.261 nan 8.230 nan 0.000 0.445 110 A N -2.080 120.308 122.820 -0.721 0.000 2.387 110 A HA 0.580 4.900 4.320 -0.000 0.000 0.234 110 A C 1.899 179.189 177.584 -0.489 0.000 1.253 110 A CA 0.624 52.151 52.037 -0.850 0.000 0.894 110 A CB -0.188 17.886 19.000 -1.543 0.000 0.963 110 A HN 0.230 nan 8.150 nan 0.000 0.508 111 A N -1.750 120.770 122.820 -0.500 0.000 2.324 111 A HA 0.280 4.599 4.320 -0.000 0.000 0.220 111 A C 1.466 178.694 177.584 -0.592 0.000 1.209 111 A CA 0.335 52.059 52.037 -0.521 0.000 0.918 111 A CB -0.064 18.565 19.000 -0.618 0.000 0.959 111 A HN 0.453 nan 8.150 nan 0.000 0.507 112 H N -1.138 117.755 119.070 -0.295 0.000 3.017 112 H HA 0.370 4.926 4.556 -0.000 0.000 0.255 112 H C -0.088 175.155 175.328 -0.142 0.000 0.990 112 H CA 0.378 56.276 56.048 -0.250 0.000 1.205 112 H CB 0.624 30.098 29.762 -0.481 0.000 1.460 112 H HN 0.282 nan 8.280 nan 0.000 0.478 113 L N 3.207 124.409 121.223 -0.034 0.000 2.839 113 L HA 0.225 4.565 4.340 -0.000 0.000 0.259 113 L C -1.756 175.143 176.870 0.049 0.000 1.369 113 L CA -1.032 53.829 54.840 0.035 0.000 0.845 113 L CB 1.517 43.629 42.059 0.087 0.000 1.181 113 L HN -0.073 nan 8.230 nan 0.000 0.529 114 P HA -0.127 nan 4.420 nan 0.000 0.230 114 P C 1.239 178.588 177.300 0.083 0.000 1.158 114 P CA 0.913 64.039 63.100 0.044 0.000 0.769 114 P CB 0.566 32.265 31.700 -0.002 0.000 0.807 115 A N 0.336 123.198 122.820 0.071 0.000 2.021 115 A HA -0.057 4.262 4.320 -0.000 0.000 0.216 115 A C 2.116 179.752 177.584 0.086 0.000 1.163 115 A CA 0.955 53.032 52.037 0.067 0.000 0.676 115 A CB -0.419 18.611 19.000 0.051 0.000 0.818 115 A HN 0.044 nan 8.150 nan 0.000 0.453 116 E N -1.089 119.181 120.200 0.116 0.000 2.216 116 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 116 E C -0.224 176.476 176.600 0.167 0.000 0.973 116 E CA -0.079 56.398 56.400 0.129 0.000 0.851 116 E CB -0.315 29.471 29.700 0.143 0.000 0.804 116 E HN 0.487 nan 8.360 nan 0.000 0.477 117 F N 3.886 123.853 119.950 0.029 0.000 2.604 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.337 117 F C 0.637 176.470 175.800 0.053 0.000 1.294 117 F CA 0.035 58.053 58.000 0.030 0.000 1.066 117 F CB -0.294 38.696 39.000 -0.017 0.000 1.391 117 F HN -0.231 nan 8.300 nan 0.000 0.652 118 T N 2.223 116.703 114.554 -0.125 0.000 2.952 118 T HA 0.426 4.776 4.350 -0.000 0.000 0.286 118 T C -1.857 172.742 174.700 -0.168 0.000 1.024 118 T CA -2.199 59.850 62.100 -0.084 0.000 1.029 118 T CB 1.958 70.807 68.868 -0.032 0.000 1.094 118 T HN 0.071 nan 8.240 nan 0.000 0.515 119 P HA -0.082 nan 4.420 nan 0.000 0.216 119 P C 1.610 178.836 177.300 -0.123 0.000 1.153 119 P CA 1.704 64.739 63.100 -0.108 0.000 0.858 119 P CB -0.238 31.422 31.700 -0.067 0.000 0.789 120 A N -0.989 121.780 122.820 -0.085 0.000 1.930 120 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 120 A C 2.275 179.821 177.584 -0.063 0.000 1.175 120 A CA 1.734 53.732 52.037 -0.065 0.000 0.627 120 A CB -1.549 17.427 19.000 -0.040 0.000 0.815 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.670 119.194 119.914 -0.084 0.000 2.283 121 V HA -0.247 3.873 4.120 -0.000 0.000 0.243 121 V C 2.379 178.422 176.094 -0.085 0.000 1.039 121 V CA 2.041 64.301 62.300 -0.066 0.000 1.016 121 V CB -1.211 30.575 31.823 -0.062 0.000 0.650 121 V HN 0.850 nan 8.190 nan 0.000 0.449 122 H N 0.587 119.384 119.070 -0.454 0.000 2.362 122 H HA -0.282 4.274 4.556 -0.000 0.000 0.294 122 H C 2.158 177.381 175.328 -0.175 0.000 1.113 122 H CA 1.709 57.415 56.048 -0.571 0.000 1.253 122 H CB 0.075 29.324 29.762 -0.854 0.000 1.363 122 H HN 0.429 nan 8.280 nan 0.000 0.494 123 A N -0.282 122.501 122.820 -0.062 0.000 1.969 123 A HA -0.110 4.209 4.320 -0.000 0.000 0.218 123 A C 2.532 180.126 177.584 0.017 0.000 1.169 123 A CA 1.495 53.490 52.037 -0.070 0.000 0.635 123 A CB -0.363 18.573 19.000 -0.105 0.000 0.810 123 A HN 0.491 nan 8.150 nan 0.000 0.445 124 S N -0.283 115.436 115.700 0.032 0.000 2.377 124 S HA -0.015 4.454 4.470 -0.000 0.000 0.223 124 S C 1.621 176.299 174.600 0.129 0.000 1.030 124 S CA 1.155 59.390 58.200 0.058 0.000 0.970 124 S CB -0.309 62.907 63.200 0.028 0.000 0.830 124 S HN 0.390 nan 8.310 nan 0.000 0.473 125 L N 1.847 123.169 121.223 0.166 0.000 2.201 125 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 125 L C 2.019 179.041 176.870 0.253 0.000 1.105 125 L CA 1.385 56.383 54.840 0.264 0.000 0.775 125 L CB -0.707 41.524 42.059 0.286 0.000 0.913 125 L HN 0.272 nan 8.230 nan 0.000 0.440 126 D N -0.300 120.221 120.400 0.201 0.000 2.097 126 D HA -0.171 4.468 4.640 -0.000 0.000 0.197 126 D C 2.133 178.491 176.300 0.096 0.000 0.984 126 D CA 1.137 55.229 54.000 0.153 0.000 0.826 126 D CB 0.165 41.056 40.800 0.151 0.000 0.973 126 D HN 0.164 nan 8.370 nan 0.000 0.460 127 K N -0.611 119.848 120.400 0.097 0.000 2.063 127 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 127 K C 2.008 178.668 176.600 0.100 0.000 1.048 127 K CA 1.002 57.334 56.287 0.073 0.000 0.928 127 K CB -0.361 32.180 32.500 0.068 0.000 0.713 127 K HN 0.203 nan 8.250 nan 0.000 0.442 128 F N 2.126 122.069 119.950 -0.012 0.000 2.026 128 F HA -0.186 4.341 4.527 0.000 0.000 0.296 128 F C 1.784 177.558 175.800 -0.043 0.000 1.133 128 F CA 1.438 59.417 58.000 -0.035 0.000 1.188 128 F CB -0.675 38.295 39.000 -0.049 0.000 0.968 128 F HN -0.127 nan 8.300 nan 0.000 0.476 129 L N 0.120 121.102 121.223 -0.402 0.000 2.189 129 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 129 L C 2.715 179.419 176.870 -0.277 0.000 1.097 129 L CA 1.011 55.567 54.840 -0.473 0.000 0.764 129 L CB -1.290 40.660 42.059 -0.183 0.000 0.900 129 L HN 0.365 nan 8.230 nan 0.000 0.436 130 A N -0.205 122.524 122.820 -0.151 0.000 1.858 130 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 130 A C 2.520 180.022 177.584 -0.137 0.000 1.190 130 A CA 2.072 54.048 52.037 -0.101 0.000 0.617 130 A CB -0.664 18.311 19.000 -0.043 0.000 0.827 130 A HN 0.391 nan 8.150 nan 0.000 0.443 131 S N -0.037 115.582 115.700 -0.134 0.000 2.359 131 S HA -0.187 4.283 4.470 -0.000 0.000 0.222 131 S C 1.866 176.355 174.600 -0.185 0.000 1.038 131 S CA 1.635 59.763 58.200 -0.121 0.000 1.051 131 S CB -0.952 62.215 63.200 -0.056 0.000 0.944 131 S HN 0.350 nan 8.310 nan 0.000 0.433 132 V N 1.993 121.733 119.914 -0.290 0.000 2.428 132 V HA -0.250 3.870 4.120 -0.000 0.000 0.255 132 V C 2.411 178.346 176.094 -0.265 0.000 1.080 132 V CA 2.117 64.235 62.300 -0.303 0.000 1.083 132 V CB -1.085 30.446 31.823 -0.486 0.000 0.665 132 V HN 0.433 nan 8.190 nan 0.000 0.461 133 S N -0.635 114.905 115.700 -0.267 0.000 2.362 133 S HA -0.156 4.314 4.470 -0.000 0.000 0.221 133 S C 2.093 176.442 174.600 -0.419 0.000 1.032 133 S CA 1.649 59.630 58.200 -0.365 0.000 0.973 133 S CB -0.389 62.671 63.200 -0.233 0.000 0.849 133 S HN 0.703 nan 8.310 nan 0.000 0.465 134 T N 2.590 116.989 114.554 -0.259 0.000 2.665 134 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 134 T C 1.942 176.519 174.700 -0.204 0.000 1.035 134 T CA 1.519 63.499 62.100 -0.199 0.000 1.151 134 T CB -0.686 68.107 68.868 -0.126 0.000 0.862 134 T HN 0.172 nan 8.240 nan 0.000 0.438 135 V N 1.556 121.358 119.914 -0.186 0.000 2.324 135 V HA -0.165 3.954 4.120 -0.000 0.000 0.250 135 V C 2.461 178.441 176.094 -0.189 0.000 1.060 135 V CA 1.631 63.839 62.300 -0.153 0.000 1.042 135 V CB -0.711 31.038 31.823 -0.122 0.000 0.650 135 V HN 0.469 nan 8.190 nan 0.000 0.450 136 L N 0.361 121.414 121.223 -0.282 0.000 2.291 136 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 136 L C 2.170 178.833 176.870 -0.345 0.000 1.120 136 L CA 1.666 56.321 54.840 -0.307 0.000 0.799 136 L CB -0.698 41.120 42.059 -0.402 0.000 0.925 136 L HN 0.558 nan 8.230 nan 0.000 0.446 137 T N -4.713 109.610 114.554 -0.385 0.000 3.105 137 T HA 0.041 4.391 4.350 -0.000 0.000 0.253 137 T C 1.827 176.409 174.700 -0.196 0.000 1.047 137 T CA 0.383 62.355 62.100 -0.214 0.000 0.944 137 T CB 0.137 68.993 68.868 -0.020 0.000 1.016 137 T HN 0.337 nan 8.240 nan 0.000 0.544 138 S N 2.196 117.776 115.700 -0.200 0.000 2.408 138 S HA -0.279 4.191 4.470 -0.000 0.000 0.241 138 S C 1.543 176.055 174.600 -0.148 0.000 1.080 138 S CA 1.525 59.639 58.200 -0.143 0.000 1.109 138 S CB -0.685 62.440 63.200 -0.125 0.000 0.966 138 S HN 0.403 nan 8.310 nan 0.000 0.449 139 K N 0.574 120.817 120.400 -0.262 0.000 3.100 139 K HA 0.338 4.658 4.320 -0.000 0.000 0.256 139 K C -0.104 176.356 176.600 -0.234 0.000 1.146 139 K CA -0.097 56.044 56.287 -0.244 0.000 1.233 139 K CB -1.055 31.291 32.500 -0.256 0.000 1.226 139 K HN 0.782 nan 8.250 nan 0.000 0.442 140 Y N -1.350 118.916 120.300 -0.057 0.000 2.494 140 Y HA 0.259 4.809 4.550 0.000 0.000 0.271 140 Y C 0.538 176.411 175.900 -0.046 0.000 1.113 140 Y CA -0.918 57.153 58.100 -0.048 0.000 1.240 140 Y CB 0.718 39.153 38.460 -0.042 0.000 1.268 140 Y HN -0.069 nan 8.280 nan 0.000 0.510 141 R N 0.000 120.562 120.500 0.104 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.124 56.100 0.040 0.000 0.921 141 R CB 0.000 30.311 30.300 0.018 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535