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 1y09_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVAFKL 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 0.009 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N 3.579 124.815 121.223 0.022 0.000 2.410 2 L HA 0.563 4.908 4.340 0.008 0.000 0.273 2 L C 1.286 178.166 176.870 0.017 0.000 1.144 2 L CA -0.282 54.578 54.840 0.032 0.000 0.863 2 L CB 1.039 43.134 42.059 0.059 0.000 1.140 2 L HN 1.093 nan 8.230 nan 0.000 0.463 3 S N 3.325 119.031 115.700 0.011 0.000 2.669 3 S HA 0.378 4.853 4.470 0.008 0.000 0.270 3 S C -1.862 172.739 174.600 0.000 0.000 1.225 3 S CA -1.208 56.994 58.200 0.003 0.000 0.991 3 S CB 1.418 64.618 63.200 -0.001 0.000 0.987 3 S HN 0.372 nan 8.310 nan 0.000 0.552 4 P HA -0.022 nan 4.420 nan 0.000 0.215 4 P C 1.620 178.914 177.300 -0.010 0.000 1.153 4 P CA 1.984 65.080 63.100 -0.006 0.000 0.853 4 P CB -0.285 31.411 31.700 -0.006 0.000 0.788 5 A N 0.004 122.819 122.820 -0.009 0.000 1.883 5 A HA -0.251 4.074 4.320 0.008 0.000 0.217 5 A C 2.034 179.610 177.584 -0.013 0.000 1.186 5 A CA 2.180 54.211 52.037 -0.011 0.000 0.624 5 A CB -1.514 17.480 19.000 -0.010 0.000 0.822 5 A HN 0.106 nan 8.150 nan 0.000 0.444 6 D N -0.045 120.349 120.400 -0.010 0.000 2.104 6 D HA -0.163 4.482 4.640 0.008 0.000 0.194 6 D C 1.954 178.235 176.300 -0.032 0.000 0.994 6 D CA 1.692 55.686 54.000 -0.009 0.000 0.830 6 D CB -0.323 40.484 40.800 0.012 0.000 0.959 6 D HN 0.557 nan 8.370 nan 0.000 0.452 7 K N 0.114 120.496 120.400 -0.031 0.000 2.026 7 K HA -0.085 4.240 4.320 0.008 0.000 0.208 7 K C 2.270 178.830 176.600 -0.067 0.000 1.048 7 K CA 1.306 57.558 56.287 -0.058 0.000 0.929 7 K CB -0.360 32.120 32.500 -0.034 0.000 0.713 7 K HN 0.042 nan 8.250 nan 0.000 0.439 8 T N 1.586 116.117 114.554 -0.039 0.000 2.684 8 T HA -0.117 4.238 4.350 0.008 0.000 0.267 8 T C 1.660 176.344 174.700 -0.027 0.000 1.036 8 T CA 1.387 63.470 62.100 -0.028 0.000 1.148 8 T CB -0.293 68.565 68.868 -0.016 0.000 0.863 8 T HN 0.200 nan 8.240 nan 0.000 0.436 9 N N 0.861 119.546 118.700 -0.026 0.000 2.069 9 N HA -0.081 4.664 4.740 0.008 0.000 0.191 9 N C 2.009 177.505 175.510 -0.022 0.000 1.031 9 N CA 0.882 53.922 53.050 -0.016 0.000 0.852 9 N CB -0.809 37.669 38.487 -0.015 0.000 1.018 9 N HN 0.194 nan 8.380 nan 0.000 0.423 10 V N 1.705 121.569 119.914 -0.084 0.000 2.255 10 V HA -0.238 3.887 4.120 0.008 0.000 0.247 10 V C 2.177 178.210 176.094 -0.101 0.000 1.051 10 V CA 1.639 63.834 62.300 -0.175 0.000 1.018 10 V CB -0.415 31.119 31.823 -0.481 0.000 0.641 10 V HN 0.326 nan 8.190 nan 0.000 0.445 11 K N 0.210 120.555 120.400 -0.092 0.000 2.103 11 K HA -0.158 4.167 4.320 0.008 0.000 0.207 11 K C 2.273 178.906 176.600 0.055 0.000 1.048 11 K CA 1.532 57.810 56.287 -0.014 0.000 0.930 11 K CB -0.458 32.027 32.500 -0.025 0.000 0.716 11 K HN 0.497 nan 8.250 nan 0.000 0.444 12 A N 1.545 124.388 122.820 0.037 0.000 1.858 12 A HA -0.111 4.214 4.320 0.008 0.000 0.216 12 A C 2.423 180.059 177.584 0.087 0.000 1.190 12 A CA 1.851 53.919 52.037 0.052 0.000 0.617 12 A CB -0.912 18.109 19.000 0.035 0.000 0.827 12 A HN 0.320 nan 8.150 nan 0.000 0.443 13 A N -1.796 121.091 122.820 0.112 0.000 1.908 13 A HA -0.216 4.109 4.320 0.008 0.000 0.218 13 A C 2.142 179.848 177.584 0.202 0.000 1.181 13 A CA 1.390 53.523 52.037 0.160 0.000 0.627 13 A CB -0.899 18.224 19.000 0.204 0.000 0.818 13 A HN 0.827 nan 8.150 nan 0.000 0.445 14 W N 0.632 121.938 121.300 0.009 0.000 2.519 14 W HA -0.062 4.604 4.660 0.009 0.000 0.266 14 W C 2.047 178.577 176.519 0.018 0.000 1.253 14 W CA 0.890 58.247 57.345 0.020 0.000 1.274 14 W CB -0.184 29.263 29.460 -0.022 0.000 1.114 14 W HN 0.437 nan 8.180 nan 0.000 0.596 15 G N 0.848 109.729 108.800 0.135 0.000 2.440 15 G HA2 -0.281 3.684 3.960 0.008 0.000 0.218 15 G HA3 -0.281 3.684 3.960 0.008 0.000 0.218 15 G C 1.581 176.475 174.900 -0.012 0.000 1.154 15 G CA 0.702 45.832 45.100 0.049 0.000 0.767 15 G HN 0.105 nan 8.290 nan 0.000 0.552 16 K N 0.197 120.598 120.400 0.002 0.000 2.365 16 K HA 0.142 4.467 4.320 0.008 0.000 0.197 16 K C 2.476 179.056 176.600 -0.033 0.000 1.042 16 K CA 0.137 56.425 56.287 0.002 0.000 0.987 16 K CB 0.020 32.546 32.500 0.043 0.000 0.779 16 K HN 0.253 nan 8.250 nan 0.000 0.484 17 V N 1.241 121.073 119.914 -0.137 0.000 2.392 17 V HA -0.230 3.895 4.120 0.008 0.000 0.249 17 V C 1.913 177.810 176.094 -0.329 0.000 1.059 17 V CA 1.855 63.984 62.300 -0.285 0.000 1.051 17 V CB -1.190 30.156 31.823 -0.795 0.000 0.658 17 V HN 0.588 nan 8.190 nan 0.000 0.455 18 G N 0.415 109.042 108.800 -0.288 0.000 2.700 18 G HA2 -0.418 3.547 3.960 0.008 0.000 0.350 18 G HA3 -0.418 3.547 3.960 0.008 0.000 0.350 18 G C 1.111 175.819 174.900 -0.320 0.000 1.250 18 G CA 1.145 46.098 45.100 -0.245 0.000 0.978 18 G HN 1.182 nan 8.290 nan 0.000 0.551 19 A N -1.095 121.491 122.820 -0.390 0.000 2.275 19 A HA 0.354 4.679 4.320 0.008 0.000 0.212 19 A C 1.663 178.916 177.584 -0.552 0.000 1.201 19 A CA 1.281 53.070 52.037 -0.412 0.000 0.843 19 A CB -0.246 18.538 19.000 -0.360 0.000 0.873 19 A HN 0.682 nan 8.150 nan 0.000 0.492 20 H N -0.460 118.318 119.070 -0.487 0.000 2.551 20 H HA 0.176 4.737 4.556 0.008 0.000 0.266 20 H C 2.331 177.108 175.328 -0.919 0.000 0.977 20 H CA 0.642 56.213 56.048 -0.795 0.000 1.163 20 H CB -0.291 28.707 29.762 -1.275 0.000 1.381 20 H HN 0.538 nan 8.280 nan 0.000 0.581 21 A N 1.306 123.781 122.820 -0.575 0.000 1.894 21 A HA -0.268 4.057 4.320 0.008 0.000 0.220 21 A C 2.844 180.329 177.584 -0.166 0.000 1.237 21 A CA 2.231 54.038 52.037 -0.383 0.000 0.660 21 A CB -1.387 17.482 19.000 -0.218 0.000 0.835 21 A HN 0.484 nan 8.150 nan 0.000 0.461 22 G N -0.948 107.775 108.800 -0.130 0.000 2.440 22 G HA2 -0.232 3.733 3.960 0.008 0.000 0.218 22 G HA3 -0.232 3.733 3.960 0.008 0.000 0.218 22 G C 1.410 176.284 174.900 -0.044 0.000 1.154 22 G CA 1.130 46.199 45.100 -0.053 0.000 0.767 22 G HN 0.721 nan 8.290 nan 0.000 0.552 23 E N -0.517 119.617 120.200 -0.109 0.000 2.106 23 E HA -0.106 4.249 4.350 0.008 0.000 0.192 23 E C 2.264 178.921 176.600 0.094 0.000 0.984 23 E CA 0.869 57.248 56.400 -0.035 0.000 0.806 23 E CB -0.174 29.484 29.700 -0.069 0.000 0.750 23 E HN 0.503 nan 8.360 nan 0.000 0.458 24 Y N 0.489 120.708 120.300 -0.136 0.000 2.220 24 Y HA 0.000 4.555 4.550 0.008 0.000 0.291 24 Y C 2.577 178.451 175.900 -0.043 0.000 1.129 24 Y CA 0.865 58.876 58.100 -0.149 0.000 1.161 24 Y CB -1.276 37.061 38.460 -0.206 0.000 0.997 24 Y HN 0.062 nan 8.280 nan 0.000 0.522 25 G N -0.030 108.862 108.800 0.154 0.000 2.476 25 G HA2 -0.264 3.701 3.960 0.008 0.000 0.218 25 G HA3 -0.264 3.701 3.960 0.008 0.000 0.218 25 G C 1.972 176.901 174.900 0.048 0.000 1.164 25 G CA 1.509 46.669 45.100 0.101 0.000 0.768 25 G HN 0.459 nan 8.290 nan 0.000 0.560 26 A N 0.475 123.326 122.820 0.052 0.000 1.898 26 A HA 0.006 4.331 4.320 0.008 0.000 0.216 26 A C 2.164 179.776 177.584 0.046 0.000 1.181 26 A CA 1.980 54.045 52.037 0.046 0.000 0.620 26 A CB -0.482 18.545 19.000 0.045 0.000 0.819 26 A HN 0.484 nan 8.150 nan 0.000 0.442 27 E N -0.068 120.171 120.200 0.066 0.000 2.085 27 E HA -0.159 4.196 4.350 0.008 0.000 0.194 27 E C 2.140 178.747 176.600 0.012 0.000 0.994 27 E CA 1.102 57.540 56.400 0.064 0.000 0.801 27 E CB -0.258 29.496 29.700 0.091 0.000 0.743 27 E HN 0.533 nan 8.360 nan 0.000 0.453 28 A N 0.959 123.779 122.820 -0.000 0.000 1.902 28 A HA -0.164 4.160 4.320 0.008 0.000 0.217 28 A C 2.197 179.710 177.584 -0.120 0.000 1.181 28 A CA 1.208 53.220 52.037 -0.041 0.000 0.623 28 A CB -0.643 18.353 19.000 -0.007 0.000 0.818 28 A HN 0.301 nan 8.150 nan 0.000 0.443 29 L N -0.919 120.207 121.223 -0.162 0.000 2.017 29 L HA -0.209 4.136 4.340 0.008 0.000 0.208 29 L C 2.696 179.276 176.870 -0.482 0.000 1.073 29 L CA 1.895 56.481 54.840 -0.423 0.000 0.745 29 L CB -0.538 41.338 42.059 -0.306 0.000 0.894 29 L HN 0.608 nan 8.230 nan 0.000 0.432 30 E N 0.428 120.561 120.200 -0.111 0.000 2.085 30 E HA -0.250 4.105 4.350 0.008 0.000 0.194 30 E C 2.356 178.961 176.600 0.008 0.000 0.994 30 E CA 1.163 57.603 56.400 0.066 0.000 0.801 30 E CB 0.084 29.869 29.700 0.141 0.000 0.743 30 E HN 0.348 nan 8.360 nan 0.000 0.453 31 R N -0.056 120.416 120.500 -0.046 0.000 2.091 31 R HA -0.135 4.210 4.340 0.008 0.000 0.238 31 R C 2.565 178.826 176.300 -0.064 0.000 1.136 31 R CA 1.771 57.838 56.100 -0.055 0.000 0.959 31 R CB -0.328 29.931 30.300 -0.069 0.000 0.856 31 R HN 0.344 nan 8.270 nan 0.000 0.437 32 M N -0.045 119.495 119.600 -0.100 0.000 2.086 32 M HA -0.173 4.312 4.480 0.008 0.000 0.261 32 M C 1.462 177.800 176.300 0.063 0.000 1.067 32 M CA 1.750 57.053 55.300 0.005 0.000 1.116 32 M CB -0.042 32.474 32.600 -0.141 0.000 1.348 32 M HN 0.030 nan 8.290 nan 0.000 0.407 33 F N 0.541 120.537 119.950 0.076 0.000 2.161 33 F HA -0.196 4.335 4.527 0.007 0.000 0.300 33 F C 2.123 177.940 175.800 0.028 0.000 1.089 33 F CA 1.223 59.257 58.000 0.057 0.000 1.282 33 F CB -1.090 37.920 39.000 0.016 0.000 1.010 33 F HN 0.165 nan 8.300 nan 0.000 0.485 34 L N -1.533 119.783 121.223 0.156 0.000 2.127 34 L HA -0.112 4.233 4.340 0.008 0.000 0.203 34 L C 2.388 179.221 176.870 -0.062 0.000 1.080 34 L CA 0.993 55.862 54.840 0.049 0.000 0.768 34 L CB -0.608 41.462 42.059 0.018 0.000 0.924 34 L HN -0.009 nan 8.230 nan 0.000 0.444 35 S N -0.612 114.967 115.700 -0.202 0.000 2.414 35 S HA 0.027 4.502 4.470 0.008 0.000 0.227 35 S C 0.272 174.479 174.600 -0.654 0.000 1.022 35 S CA 0.818 58.696 58.200 -0.536 0.000 0.958 35 S CB 0.035 62.663 63.200 -0.953 0.000 0.797 35 S HN 0.172 nan 8.310 nan 0.000 0.493 36 F N 0.966 120.974 119.950 0.097 0.000 2.550 36 F HA 0.404 4.937 4.527 0.009 0.000 0.348 36 F C -2.287 173.598 175.800 0.141 0.000 1.219 36 F CA -2.692 55.371 58.000 0.106 0.000 1.203 36 F CB 0.924 39.985 39.000 0.102 0.000 1.436 36 F HN -0.051 nan 8.300 nan 0.000 0.541 37 P HA -0.159 nan 4.420 nan 0.000 0.221 37 P C 1.727 179.143 177.300 0.193 0.000 1.145 37 P CA 1.530 64.743 63.100 0.189 0.000 0.795 37 P CB -0.214 31.552 31.700 0.111 0.000 0.775 38 T N -3.532 111.142 114.554 0.201 0.000 2.929 38 T HA -0.138 4.217 4.350 0.008 0.000 0.271 38 T C 1.601 176.425 174.700 0.207 0.000 1.085 38 T CA 1.834 64.029 62.100 0.157 0.000 1.125 38 T CB -1.723 67.228 68.868 0.138 0.000 0.874 38 T HN 0.252 nan 8.240 nan 0.000 0.494 39 T N -0.029 114.725 114.554 0.333 0.000 3.035 39 T HA 0.100 4.455 4.350 0.008 0.000 0.268 39 T C 1.747 176.783 174.700 0.559 0.000 1.109 39 T CA 0.423 62.815 62.100 0.487 0.000 1.119 39 T CB -0.403 68.749 68.868 0.474 0.000 0.900 39 T HN 0.436 nan 8.240 nan 0.000 0.503 40 K N 1.511 122.131 120.400 0.367 0.000 2.360 40 K HA -0.075 4.250 4.320 0.008 0.000 0.201 40 K C 2.511 179.172 176.600 0.101 0.000 1.046 40 K CA 1.561 57.950 56.287 0.170 0.000 0.945 40 K CB -0.507 31.986 32.500 -0.011 0.000 0.750 40 K HN 0.680 nan 8.250 nan 0.000 0.464 41 T N -1.732 112.823 114.554 0.002 0.000 2.977 41 T HA -0.157 4.198 4.350 0.008 0.000 0.271 41 T C 1.415 175.911 174.700 -0.340 0.000 1.105 41 T CA 0.900 62.875 62.100 -0.208 0.000 1.116 41 T CB -0.303 68.364 68.868 -0.336 0.000 0.878 41 T HN 0.193 nan 8.240 nan 0.000 0.509 42 Y N 0.145 120.416 120.300 -0.047 0.000 2.490 42 Y HA 0.421 4.977 4.550 0.009 0.000 0.281 42 Y C 0.344 175.836 175.900 -0.680 0.000 1.174 42 Y CA -0.979 56.912 58.100 -0.348 0.000 1.295 42 Y CB 0.021 38.193 38.460 -0.480 0.000 1.062 42 Y HN 0.248 nan 8.280 nan 0.000 0.522 43 F N 0.113 119.981 119.950 -0.137 0.000 2.623 43 F HA 0.343 4.874 4.527 0.008 0.000 0.361 43 F C -1.801 173.803 175.800 -0.327 0.000 1.469 43 F CA -2.204 55.502 58.000 -0.490 0.000 1.126 43 F CB 0.580 39.058 39.000 -0.869 0.000 1.221 43 F HN -0.138 nan 8.300 nan 0.000 0.536 44 P HA -0.203 nan 4.420 nan 0.000 0.220 44 P C 1.305 178.680 177.300 0.126 0.000 1.148 44 P CA 1.658 64.792 63.100 0.057 0.000 0.803 44 P CB -0.136 31.599 31.700 0.059 0.000 0.782 45 H N -2.700 116.434 119.070 0.107 0.000 2.555 45 H HA 0.128 4.689 4.556 0.008 0.000 0.269 45 H C 0.255 175.785 175.328 0.336 0.000 0.988 45 H CA -0.171 55.988 56.048 0.185 0.000 1.178 45 H CB -0.826 29.045 29.762 0.182 0.000 1.373 45 H HN 0.034 nan 8.280 nan 0.000 0.588 46 F N 2.009 121.812 119.950 -0.245 0.000 2.399 46 F HA 0.238 4.769 4.527 0.007 0.000 0.328 46 F C 0.761 176.486 175.800 -0.125 0.000 1.084 46 F CA -1.773 56.109 58.000 -0.198 0.000 1.053 46 F CB 1.058 39.906 39.000 -0.254 0.000 1.209 46 F HN -0.014 nan 8.300 nan 0.000 0.502 47 D N 2.751 123.177 120.400 0.043 0.000 2.317 47 D HA 0.168 4.813 4.640 0.008 0.000 0.252 47 D C 0.292 176.590 176.300 -0.003 0.000 1.174 47 D CA 0.164 54.163 54.000 -0.002 0.000 0.866 47 D CB 0.778 41.555 40.800 -0.038 0.000 1.127 47 D HN 0.493 nan 8.370 nan 0.000 0.467 48 L N 2.964 124.164 121.223 -0.037 0.000 2.769 48 L HA 0.051 4.396 4.340 0.008 0.000 0.240 48 L C 1.219 178.074 176.870 -0.025 0.000 1.163 48 L CA -0.252 54.531 54.840 -0.096 0.000 0.962 48 L CB 0.107 41.991 42.059 -0.291 0.000 1.258 48 L HN 0.290 nan 8.230 nan 0.000 0.513 49 S N -1.799 113.902 115.700 0.001 0.000 2.596 49 S HA 0.009 4.484 4.470 0.008 0.000 0.260 49 S C 0.083 174.726 174.600 0.072 0.000 1.336 49 S CA -0.379 57.845 58.200 0.040 0.000 0.993 49 S CB 0.528 63.745 63.200 0.028 0.000 0.923 49 S HN 0.319 nan 8.310 nan 0.000 0.567 50 H N 0.063 119.147 119.070 0.024 0.000 2.886 50 H HA 0.408 4.969 4.556 0.009 0.000 0.329 50 H C 1.536 176.879 175.328 0.026 0.000 1.044 50 H CA 1.187 57.254 56.048 0.032 0.000 1.456 50 H CB -0.189 29.588 29.762 0.024 0.000 1.464 50 H HN 1.208 nan 8.280 nan 0.000 0.573 51 G N 3.596 111.963 108.800 -0.721 0.000 2.168 51 G HA2 -0.328 3.637 3.960 0.008 0.000 0.257 51 G HA3 -0.328 3.637 3.960 0.008 0.000 0.257 51 G C 0.459 175.236 174.900 -0.206 0.000 0.997 51 G CA 0.648 45.435 45.100 -0.521 0.000 0.708 51 G HN 1.065 nan 8.290 nan 0.000 0.520 52 S N -0.607 115.019 115.700 -0.123 0.000 2.584 52 S HA 0.648 5.123 4.470 0.008 0.000 0.270 52 S C 1.723 176.270 174.600 -0.089 0.000 1.346 52 S CA 0.537 58.686 58.200 -0.085 0.000 1.018 52 S CB 1.676 64.838 63.200 -0.064 0.000 0.899 52 S HN 1.692 nan 8.310 nan 0.000 0.542 53 A N 1.635 124.397 122.820 -0.097 0.000 2.067 53 A HA 0.036 4.361 4.320 0.008 0.000 0.217 53 A C 2.255 179.756 177.584 -0.137 0.000 1.156 53 A CA 0.902 52.883 52.037 -0.095 0.000 0.683 53 A CB -0.707 18.243 19.000 -0.082 0.000 0.808 53 A HN 0.928 nan 8.150 nan 0.000 0.455 54 Q N -0.439 119.211 119.800 -0.251 0.000 2.167 54 Q HA -0.087 4.258 4.340 0.008 0.000 0.202 54 Q C 2.038 177.875 176.000 -0.271 0.000 0.970 54 Q CA 1.495 56.987 55.803 -0.517 0.000 0.855 54 Q CB -0.232 27.845 28.738 -1.103 0.000 0.911 54 Q HN 0.511 nan 8.270 nan 0.000 0.438 55 V N 1.226 121.113 119.914 -0.044 0.000 2.270 55 V HA -0.262 3.863 4.120 0.008 0.000 0.245 55 V C 2.059 178.232 176.094 0.131 0.000 1.043 55 V CA 1.731 64.139 62.300 0.180 0.000 1.014 55 V CB -0.484 31.446 31.823 0.178 0.000 0.645 55 V HN 0.282 nan 8.190 nan 0.000 0.447 56 K N 0.413 120.838 120.400 0.040 0.000 2.001 56 K HA -0.187 4.138 4.320 0.008 0.000 0.214 56 K C 2.291 178.923 176.600 0.053 0.000 1.050 56 K CA 1.807 58.111 56.287 0.028 0.000 0.934 56 K CB -0.957 31.537 32.500 -0.010 0.000 0.718 56 K HN 0.540 nan 8.250 nan 0.000 0.443 57 G N 0.757 109.583 108.800 0.042 0.000 2.476 57 G HA2 -0.336 3.629 3.960 0.008 0.000 0.218 57 G HA3 -0.336 3.629 3.960 0.008 0.000 0.218 57 G C 1.377 176.370 174.900 0.155 0.000 1.164 57 G CA 1.591 46.731 45.100 0.067 0.000 0.768 57 G HN 0.367 nan 8.290 nan 0.000 0.560 58 H N 0.965 120.099 119.070 0.107 0.000 2.389 58 H HA 0.017 4.577 4.556 0.007 0.000 0.299 58 H C 2.705 178.133 175.328 0.166 0.000 1.081 58 H CA 1.641 57.815 56.048 0.210 0.000 1.345 58 H CB -0.696 29.304 29.762 0.397 0.000 1.393 58 H HN 0.232 nan 8.280 nan 0.000 0.520 59 G N 0.470 109.302 108.800 0.052 0.000 2.440 59 G HA2 -0.337 3.628 3.960 0.008 0.000 0.218 59 G HA3 -0.337 3.628 3.960 0.008 0.000 0.218 59 G C 1.754 176.658 174.900 0.006 0.000 1.154 59 G CA 0.906 46.002 45.100 -0.006 0.000 0.767 59 G HN 0.449 nan 8.290 nan 0.000 0.552 60 K N 0.351 120.771 120.400 0.032 0.000 2.097 60 K HA -0.056 4.269 4.320 0.008 0.000 0.205 60 K C 2.495 179.128 176.600 0.055 0.000 1.050 60 K CA 1.305 57.615 56.287 0.040 0.000 0.938 60 K CB -0.140 32.381 32.500 0.036 0.000 0.718 60 K HN 0.192 nan 8.250 nan 0.000 0.442 61 K N 0.102 120.537 120.400 0.058 0.000 2.026 61 K HA -0.099 4.226 4.320 0.008 0.000 0.208 61 K C 1.963 178.595 176.600 0.053 0.000 1.048 61 K CA 1.360 57.696 56.287 0.081 0.000 0.929 61 K CB -0.021 32.573 32.500 0.157 0.000 0.713 61 K HN -0.046 nan 8.250 nan 0.000 0.439 62 V N 0.921 120.817 119.914 -0.030 0.000 2.270 62 V HA -0.259 3.866 4.120 0.008 0.000 0.245 62 V C 2.235 178.381 176.094 0.087 0.000 1.043 62 V CA 2.030 64.327 62.300 -0.006 0.000 1.014 62 V CB -0.732 31.032 31.823 -0.097 0.000 0.645 62 V HN 0.407 nan 8.190 nan 0.000 0.447 63 A N 0.060 122.957 122.820 0.129 0.000 1.892 63 A HA -0.321 4.004 4.320 0.008 0.000 0.218 63 A C 1.956 179.703 177.584 0.273 0.000 1.188 63 A CA 2.396 54.597 52.037 0.274 0.000 0.631 63 A CB -0.795 18.332 19.000 0.213 0.000 0.822 63 A HN 0.557 nan 8.150 nan 0.000 0.447 64 D N -0.261 120.240 120.400 0.168 0.000 2.144 64 D HA -0.020 4.625 4.640 0.008 0.000 0.199 64 D C 2.159 178.537 176.300 0.129 0.000 0.984 64 D CA 1.465 55.555 54.000 0.151 0.000 0.834 64 D CB -0.364 40.499 40.800 0.106 0.000 0.955 64 D HN 0.455 nan 8.370 nan 0.000 0.465 65 A N 0.240 123.120 122.820 0.101 0.000 1.968 65 A HA -0.055 4.270 4.320 0.008 0.000 0.217 65 A C 2.296 179.902 177.584 0.037 0.000 1.169 65 A CA 0.623 52.700 52.037 0.066 0.000 0.638 65 A CB -0.558 18.478 19.000 0.060 0.000 0.812 65 A HN 0.201 nan 8.150 nan 0.000 0.446 66 L N -0.840 120.399 121.223 0.027 0.000 2.056 66 L HA -0.151 4.194 4.340 0.008 0.000 0.207 66 L C 2.742 179.520 176.870 -0.153 0.000 1.078 66 L CA 1.721 56.495 54.840 -0.110 0.000 0.749 66 L CB -1.066 40.846 42.059 -0.245 0.000 0.901 66 L HN 0.307 nan 8.230 nan 0.000 0.433 67 T N -0.476 114.133 114.554 0.091 0.000 2.720 67 T HA -0.210 4.145 4.350 0.008 0.000 0.268 67 T C 1.720 176.487 174.700 0.111 0.000 1.037 67 T CA 1.874 64.099 62.100 0.208 0.000 1.144 67 T CB -0.320 68.761 68.868 0.354 0.000 0.864 67 T HN 0.270 nan 8.240 nan 0.000 0.444 68 N N 1.022 119.789 118.700 0.111 0.000 2.244 68 N HA 0.037 4.782 4.740 0.008 0.000 0.183 68 N C 1.821 177.425 175.510 0.157 0.000 1.016 68 N CA 1.202 54.335 53.050 0.139 0.000 0.866 68 N CB -0.342 38.196 38.487 0.084 0.000 0.980 68 N HN 0.367 nan 8.380 nan 0.000 0.430 69 A N -0.212 122.664 122.820 0.094 0.000 1.897 69 A HA -0.007 4.318 4.320 0.008 0.000 0.215 69 A C 2.367 180.058 177.584 0.178 0.000 1.181 69 A CA 1.281 53.394 52.037 0.128 0.000 0.620 69 A CB -0.789 18.260 19.000 0.082 0.000 0.821 69 A HN 0.141 nan 8.150 nan 0.000 0.443 70 V N -0.004 119.955 119.914 0.075 0.000 2.295 70 V HA -0.261 3.864 4.120 0.008 0.000 0.246 70 V C 3.042 179.118 176.094 -0.031 0.000 1.049 70 V CA 2.021 64.258 62.300 -0.104 0.000 1.024 70 V CB -1.160 30.482 31.823 -0.302 0.000 0.648 70 V HN 0.601 nan 8.190 nan 0.000 0.447 71 A N -0.981 121.854 122.820 0.024 0.000 1.969 71 A HA -0.186 4.139 4.320 0.008 0.000 0.218 71 A C 1.658 179.167 177.584 -0.126 0.000 1.169 71 A CA 1.548 53.572 52.037 -0.020 0.000 0.635 71 A CB -0.589 18.427 19.000 0.027 0.000 0.810 71 A HN 0.723 nan 8.150 nan 0.000 0.445 72 H N -1.635 117.448 119.070 0.021 0.000 2.503 72 H HA 0.302 4.866 4.556 0.014 0.000 0.296 72 H C 1.242 176.587 175.328 0.029 0.000 1.097 72 H CA 0.173 56.234 56.048 0.022 0.000 1.055 72 H CB 0.372 30.146 29.762 0.021 0.000 1.580 72 H HN 0.158 nan 8.280 nan 0.000 0.546 73 V N 0.144 120.110 119.914 0.086 0.000 2.546 73 V HA -0.249 3.876 4.120 0.008 0.000 0.254 73 V C 1.316 177.453 176.094 0.071 0.000 1.076 73 V CA 2.080 64.435 62.300 0.093 0.000 1.087 73 V CB 0.018 31.858 31.823 0.028 0.000 0.674 73 V HN 0.564 nan 8.190 nan 0.000 0.470 74 D N -0.689 119.739 120.400 0.047 0.000 2.323 74 D HA -0.008 4.637 4.640 0.008 0.000 0.209 74 D C 0.814 177.143 176.300 0.048 0.000 0.973 74 D CA 0.896 54.918 54.000 0.036 0.000 0.874 74 D CB 0.172 40.982 40.800 0.016 0.000 0.930 74 D HN 0.501 nan 8.370 nan 0.000 0.521 75 D N -0.366 120.081 120.400 0.078 0.000 2.952 75 D HA 0.161 4.806 4.640 0.008 0.000 0.373 75 D C 1.411 177.751 176.300 0.067 0.000 1.360 75 D CA -0.122 53.923 54.000 0.076 0.000 0.788 75 D CB 0.059 40.925 40.800 0.110 0.000 1.192 75 D HN -0.118 nan 8.370 nan 0.000 0.462 76 M N 0.076 119.705 119.600 0.048 0.000 2.080 76 M HA -0.053 4.432 4.480 0.008 0.000 0.260 76 M C -0.786 175.504 176.300 -0.017 0.000 1.068 76 M CA 1.758 57.070 55.300 0.020 0.000 1.109 76 M CB -1.067 31.533 32.600 -0.000 0.000 1.342 76 M HN 0.077 nan 8.290 nan 0.000 0.405 77 P HA -0.141 nan 4.420 nan 0.000 0.215 77 P C 0.641 177.926 177.300 -0.025 0.000 1.157 77 P CA 1.542 64.624 63.100 -0.032 0.000 0.874 77 P CB -0.205 31.480 31.700 -0.025 0.000 0.790 78 N N -0.987 117.704 118.700 -0.015 0.000 2.171 78 N HA -0.068 4.677 4.740 0.008 0.000 0.184 78 N C 1.719 177.199 175.510 -0.050 0.000 1.021 78 N CA 1.305 54.343 53.050 -0.020 0.000 0.854 78 N CB -0.819 37.666 38.487 -0.004 0.000 0.994 78 N HN 0.001 nan 8.380 nan 0.000 0.426 79 A N -0.096 122.685 122.820 -0.066 0.000 2.015 79 A HA 0.024 4.349 4.320 0.008 0.000 0.219 79 A C 1.447 178.976 177.584 -0.093 0.000 1.163 79 A CA 0.982 52.931 52.037 -0.146 0.000 0.646 79 A CB -0.256 18.649 19.000 -0.158 0.000 0.806 79 A HN 0.258 nan 8.150 nan 0.000 0.448 80 L N 0.151 121.340 121.223 -0.057 0.000 2.910 80 L HA 0.069 4.414 4.340 0.008 0.000 0.252 80 L C 2.126 178.981 176.870 -0.025 0.000 1.195 80 L CA 0.488 55.303 54.840 -0.042 0.000 1.003 80 L CB 0.199 42.223 42.059 -0.058 0.000 1.328 80 L HN 0.467 nan 8.230 nan 0.000 0.540 81 S N 0.770 116.456 115.700 -0.022 0.000 2.353 81 S HA -0.268 4.207 4.470 0.008 0.000 0.222 81 S C 2.203 176.810 174.600 0.013 0.000 1.035 81 S CA 1.199 59.395 58.200 -0.007 0.000 1.025 81 S CB -0.376 62.822 63.200 -0.004 0.000 0.902 81 S HN 0.381 nan 8.310 nan 0.000 0.440 82 A N 1.682 124.514 122.820 0.019 0.000 1.940 82 A HA 0.108 4.433 4.320 0.008 0.000 0.219 82 A C 2.371 179.995 177.584 0.066 0.000 1.176 82 A CA 1.491 53.552 52.037 0.039 0.000 0.631 82 A CB -0.832 18.188 19.000 0.034 0.000 0.814 82 A HN 0.563 nan 8.150 nan 0.000 0.446 83 L N -1.200 120.068 121.223 0.076 0.000 2.179 83 L HA -0.088 4.257 4.340 0.008 0.000 0.208 83 L C 2.877 179.862 176.870 0.193 0.000 1.096 83 L CA 1.210 56.144 54.840 0.157 0.000 0.779 83 L CB -0.289 41.848 42.059 0.129 0.000 0.922 83 L HN 0.496 nan 8.230 nan 0.000 0.443 84 S N -0.224 115.518 115.700 0.070 0.000 2.368 84 S HA -0.200 4.275 4.470 0.008 0.000 0.225 84 S C 1.594 176.206 174.600 0.020 0.000 1.030 84 S CA 1.536 59.756 58.200 0.033 0.000 0.999 84 S CB -0.122 63.066 63.200 -0.019 0.000 0.844 84 S HN 0.395 nan 8.310 nan 0.000 0.459 85 D N 1.082 121.487 120.400 0.007 0.000 2.097 85 D HA -0.088 4.557 4.640 0.008 0.000 0.195 85 D C 1.956 178.227 176.300 -0.048 0.000 0.989 85 D CA 0.943 54.919 54.000 -0.040 0.000 0.827 85 D CB -0.646 40.199 40.800 0.075 0.000 0.966 85 D HN 0.340 nan 8.370 nan 0.000 0.456 86 L N 0.724 121.972 121.223 0.042 0.000 2.013 86 L HA -0.221 4.124 4.340 0.008 0.000 0.212 86 L C 2.010 178.852 176.870 -0.047 0.000 1.073 86 L CA 1.997 56.846 54.840 0.016 0.000 0.753 86 L CB -0.676 41.406 42.059 0.038 0.000 0.890 86 L HN 0.067 nan 8.230 nan 0.000 0.432 87 H N -1.068 118.004 119.070 0.002 0.000 2.428 87 H HA 0.132 4.692 4.556 0.006 0.000 0.296 87 H C 2.096 177.329 175.328 -0.158 0.000 1.062 87 H CA 1.279 57.361 56.048 0.057 0.000 1.350 87 H CB -0.243 29.683 29.762 0.273 0.000 1.403 87 H HN 0.493 nan 8.280 nan 0.000 0.533 88 A N -0.040 122.652 122.820 -0.214 0.000 1.970 88 A HA -0.086 4.239 4.320 0.008 0.000 0.216 88 A C 1.257 178.528 177.584 -0.523 0.000 1.170 88 A CA 1.200 52.843 52.037 -0.655 0.000 0.645 88 A CB -0.019 18.648 19.000 -0.556 0.000 0.816 88 A HN 0.419 nan 8.150 nan 0.000 0.447 89 H N -1.696 117.292 119.070 -0.137 0.000 2.750 89 H HA 0.212 4.770 4.556 0.004 0.000 0.263 89 H C 1.616 176.887 175.328 -0.095 0.000 0.964 89 H CA 1.143 57.127 56.048 -0.107 0.000 1.205 89 H CB 0.462 30.188 29.762 -0.060 0.000 1.454 89 H HN 0.617 nan 8.280 nan 0.000 0.503 90 K N 0.745 121.137 120.400 -0.013 0.000 2.354 90 K HA 0.135 4.460 4.320 0.008 0.000 0.210 90 K C 1.616 178.167 176.600 -0.082 0.000 1.184 90 K CA 0.057 56.321 56.287 -0.039 0.000 0.880 90 K CB 0.289 32.766 32.500 -0.037 0.000 1.328 90 K HN -0.000 nan 8.250 nan 0.000 0.466 91 L N 1.126 122.273 121.223 -0.126 0.000 2.072 91 L HA 0.090 4.435 4.340 0.008 0.000 0.205 91 L C 0.524 177.357 176.870 -0.061 0.000 1.079 91 L CA 0.692 55.452 54.840 -0.133 0.000 0.752 91 L CB -0.311 41.590 42.059 -0.265 0.000 0.906 91 L HN 0.267 nan 8.230 nan 0.000 0.436 92 R N -0.148 120.299 120.500 -0.088 0.000 3.264 92 R HA -0.136 4.209 4.340 0.008 0.000 0.251 92 R C -0.667 175.691 176.300 0.098 0.000 0.971 92 R CA -0.207 55.832 56.100 -0.102 0.000 0.658 92 R CB -2.018 28.225 30.300 -0.095 0.000 1.095 92 R HN 0.084 nan 8.270 nan 0.000 0.443 93 V N 0.905 120.918 119.914 0.165 0.000 2.614 93 V HA 0.002 4.127 4.120 0.008 0.000 0.291 93 V C 0.992 177.251 176.094 0.275 0.000 1.049 93 V CA -0.087 62.221 62.300 0.013 0.000 1.038 93 V CB 1.364 33.011 31.823 -0.292 0.000 0.980 93 V HN 0.248 nan 8.190 nan 0.000 0.481 94 D N 5.550 126.073 120.400 0.207 0.000 2.458 94 D HA 0.099 4.744 4.640 0.008 0.000 0.243 94 D C -1.528 174.906 176.300 0.223 0.000 1.146 94 D CA -0.877 53.279 54.000 0.259 0.000 0.877 94 D CB 1.365 42.316 40.800 0.251 0.000 1.176 94 D HN 0.292 nan 8.370 nan 0.000 0.461 95 P HA -0.174 nan 4.420 nan 0.000 0.217 95 P C 1.185 178.582 177.300 0.161 0.000 1.148 95 P CA 0.588 63.760 63.100 0.119 0.000 0.828 95 P CB 0.205 31.855 31.700 -0.084 0.000 0.783 96 V N -0.362 119.606 119.914 0.090 0.000 2.759 96 V HA -0.172 3.953 4.120 0.008 0.000 0.256 96 V C 2.280 178.385 176.094 0.018 0.000 1.080 96 V CA 1.870 64.195 62.300 0.041 0.000 1.101 96 V CB -1.611 30.226 31.823 0.022 0.000 0.698 96 V HN 0.120 nan 8.190 nan 0.000 0.477 97 A N -0.872 121.955 122.820 0.012 0.000 2.119 97 A HA -0.011 4.314 4.320 0.008 0.000 0.216 97 A C 1.877 179.346 177.584 -0.193 0.000 1.152 97 A CA 0.800 52.773 52.037 -0.106 0.000 0.708 97 A CB -0.552 18.354 19.000 -0.158 0.000 0.805 97 A HN 0.471 nan 8.150 nan 0.000 0.460 98 F N 0.535 120.425 119.950 -0.099 0.000 2.234 98 F HA -0.086 4.446 4.527 0.008 0.000 0.299 98 F C 2.249 177.995 175.800 -0.089 0.000 1.087 98 F CA 1.604 59.541 58.000 -0.105 0.000 1.340 98 F CB -0.076 38.836 39.000 -0.147 0.000 1.031 98 F HN 0.121 nan 8.300 nan 0.000 0.500 99 K N 0.219 120.654 120.400 0.058 0.000 2.097 99 K HA -0.118 4.207 4.320 0.008 0.000 0.205 99 K C 1.984 178.560 176.600 -0.040 0.000 1.050 99 K CA 1.190 57.478 56.287 0.001 0.000 0.938 99 K CB -0.349 32.128 32.500 -0.039 0.000 0.718 99 K HN 0.300 nan 8.250 nan 0.000 0.442 100 L N 0.473 121.616 121.223 -0.133 0.000 2.027 100 L HA -0.170 4.175 4.340 0.008 0.000 0.206 100 L C 2.436 179.296 176.870 -0.016 0.000 1.074 100 L CA 0.525 55.232 54.840 -0.222 0.000 0.745 100 L CB -0.547 41.258 42.059 -0.423 0.000 0.898 100 L HN 0.142 nan 8.230 nan 0.000 0.433 101 L N -0.205 120.998 121.223 -0.034 0.000 2.012 101 L HA -0.202 4.143 4.340 0.008 0.000 0.210 101 L C 2.647 179.539 176.870 0.037 0.000 1.073 101 L CA 1.798 56.630 54.840 -0.013 0.000 0.748 101 L CB -0.663 41.356 42.059 -0.067 0.000 0.891 101 L HN 0.089 nan 8.230 nan 0.000 0.431 102 S N -1.277 114.456 115.700 0.054 0.000 2.365 102 S HA -0.325 4.150 4.470 0.008 0.000 0.225 102 S C 1.965 176.645 174.600 0.132 0.000 1.039 102 S CA 1.639 59.891 58.200 0.086 0.000 1.033 102 S CB -0.649 62.600 63.200 0.082 0.000 0.887 102 S HN 0.803 nan 8.310 nan 0.000 0.447 103 H N 0.504 119.611 119.070 0.062 0.000 2.321 103 H HA -0.062 4.498 4.556 0.008 0.000 0.300 103 H C 2.143 177.532 175.328 0.102 0.000 1.087 103 H CA 1.819 57.926 56.048 0.097 0.000 1.319 103 H CB -0.854 28.969 29.762 0.102 0.000 1.379 103 H HN 0.392 nan 8.280 nan 0.000 0.501 104 C N 0.363 119.635 119.300 -0.045 0.000 2.419 104 C HA -0.062 4.403 4.460 0.008 0.000 0.281 104 C C 2.776 177.713 174.990 -0.089 0.000 1.336 104 C CA 0.469 59.420 59.018 -0.112 0.000 1.770 104 C CB -1.065 26.677 27.740 0.004 0.000 1.929 104 C HN 0.549 nan 8.230 nan 0.000 0.509 105 L N 0.207 121.423 121.223 -0.012 0.000 2.072 105 L HA -0.020 4.325 4.340 0.008 0.000 0.205 105 L C 2.370 179.252 176.870 0.020 0.000 1.079 105 L CA 1.626 56.491 54.840 0.042 0.000 0.752 105 L CB -1.380 40.752 42.059 0.121 0.000 0.906 105 L HN 0.367 nan 8.230 nan 0.000 0.436 106 L N -1.366 119.867 121.223 0.015 0.000 2.046 106 L HA -0.206 4.139 4.340 0.008 0.000 0.208 106 L C 2.481 179.217 176.870 -0.223 0.000 1.077 106 L CA 0.704 55.546 54.840 0.004 0.000 0.747 106 L CB -0.290 41.836 42.059 0.112 0.000 0.896 106 L HN 0.051 nan 8.230 nan 0.000 0.432 107 V N -0.798 118.957 119.914 -0.265 0.000 2.407 107 V HA -0.275 3.850 4.120 0.008 0.000 0.248 107 V C 2.495 178.404 176.094 -0.307 0.000 1.055 107 V CA 2.212 64.319 62.300 -0.323 0.000 1.049 107 V CB -0.578 31.050 31.823 -0.324 0.000 0.662 107 V HN 0.476 nan 8.190 nan 0.000 0.455 108 T N 0.411 114.834 114.554 -0.218 0.000 2.777 108 T HA -0.083 4.272 4.350 0.008 0.000 0.266 108 T C 1.847 176.396 174.700 -0.251 0.000 1.040 108 T CA 1.428 63.421 62.100 -0.179 0.000 1.141 108 T CB -0.223 68.580 68.868 -0.107 0.000 0.868 108 T HN 0.313 nan 8.240 nan 0.000 0.444 109 L N 0.749 121.818 121.223 -0.257 0.000 2.056 109 L HA -0.009 4.336 4.340 0.008 0.000 0.207 109 L C 3.086 179.666 176.870 -0.482 0.000 1.078 109 L CA 1.150 55.831 54.840 -0.265 0.000 0.749 109 L CB -0.740 41.297 42.059 -0.037 0.000 0.901 109 L HN 0.212 nan 8.230 nan 0.000 0.433 110 A N 0.274 122.563 122.820 -0.886 0.000 1.940 110 A HA -0.177 4.148 4.320 0.008 0.000 0.219 110 A C 2.504 179.774 177.584 -0.524 0.000 1.176 110 A CA 1.794 53.164 52.037 -1.111 0.000 0.631 110 A CB -0.637 17.579 19.000 -1.306 0.000 0.814 110 A HN 0.412 nan 8.150 nan 0.000 0.446 111 A N -1.875 120.677 122.820 -0.447 0.000 2.015 111 A HA -0.111 4.214 4.320 0.008 0.000 0.219 111 A C 1.920 179.207 177.584 -0.495 0.000 1.163 111 A CA 1.401 53.176 52.037 -0.435 0.000 0.646 111 A CB -0.586 18.128 19.000 -0.476 0.000 0.806 111 A HN 0.698 nan 8.150 nan 0.000 0.448 112 H N -1.958 116.885 119.070 -0.379 0.000 2.740 112 H HA 0.339 4.900 4.556 0.009 0.000 0.265 112 H C -0.221 174.995 175.328 -0.187 0.000 0.978 112 H CA 0.175 56.022 56.048 -0.334 0.000 1.198 112 H CB 0.524 29.904 29.762 -0.637 0.000 1.467 112 H HN 0.288 nan 8.280 nan 0.000 0.511 113 L N 2.727 123.909 121.223 -0.069 0.000 2.732 113 L HA 0.198 4.543 4.340 0.008 0.000 0.246 113 L C -1.718 175.170 176.870 0.030 0.000 1.407 113 L CA -1.451 53.395 54.840 0.010 0.000 0.861 113 L CB 1.337 43.434 42.059 0.062 0.000 1.161 113 L HN -0.055 nan 8.230 nan 0.000 0.510 114 P HA -0.255 nan 4.420 nan 0.000 0.212 114 P C 1.547 178.894 177.300 0.078 0.000 1.178 114 P CA 1.757 64.873 63.100 0.026 0.000 0.915 114 P CB 0.358 32.056 31.700 -0.004 0.000 0.788 115 A N -0.406 122.450 122.820 0.059 0.000 2.019 115 A HA -0.201 4.124 4.320 0.008 0.000 0.219 115 A C 2.064 179.697 177.584 0.083 0.000 1.164 115 A CA 1.848 53.922 52.037 0.062 0.000 0.644 115 A CB -1.178 17.848 19.000 0.044 0.000 0.805 115 A HN 0.183 nan 8.150 nan 0.000 0.449 116 E N -1.667 118.597 120.200 0.106 0.000 2.299 116 E HA 0.075 4.430 4.350 0.008 0.000 0.193 116 E C 0.220 176.924 176.600 0.173 0.000 0.998 116 E CA 0.119 56.592 56.400 0.121 0.000 0.851 116 E CB -0.080 29.696 29.700 0.126 0.000 0.795 116 E HN 0.552 nan 8.360 nan 0.000 0.492 117 F N 2.489 122.453 119.950 0.024 0.000 2.640 117 F HA 0.121 4.653 4.527 0.008 0.000 0.354 117 F C 0.201 176.030 175.800 0.049 0.000 1.213 117 F CA -0.494 57.523 58.000 0.029 0.000 1.314 117 F CB -0.479 38.514 39.000 -0.012 0.000 1.679 117 F HN -0.199 nan 8.300 nan 0.000 0.622 118 T N 0.753 115.271 114.554 -0.060 0.000 2.849 118 T HA 0.267 4.622 4.350 0.008 0.000 0.284 118 T C -1.631 172.973 174.700 -0.161 0.000 1.004 118 T CA -1.736 60.326 62.100 -0.063 0.000 1.021 118 T CB 1.242 70.093 68.868 -0.027 0.000 1.013 118 T HN 0.086 nan 8.240 nan 0.000 0.527 119 P HA -0.061 nan 4.420 nan 0.000 0.217 119 P C 1.475 178.702 177.300 -0.121 0.000 1.148 119 P CA 1.366 64.408 63.100 -0.097 0.000 0.828 119 P CB -0.221 31.447 31.700 -0.053 0.000 0.783 120 A N -1.009 121.757 122.820 -0.091 0.000 1.930 120 A HA -0.076 4.249 4.320 0.008 0.000 0.215 120 A C 2.288 179.825 177.584 -0.078 0.000 1.176 120 A CA 1.250 53.243 52.037 -0.074 0.000 0.632 120 A CB -1.433 17.541 19.000 -0.045 0.000 0.819 120 A HN 0.015 nan 8.150 nan 0.000 0.445 121 V N -0.375 119.480 119.914 -0.098 0.000 2.427 121 V HA -0.269 3.856 4.120 0.008 0.000 0.248 121 V C 2.382 178.402 176.094 -0.124 0.000 1.051 121 V CA 2.178 64.427 62.300 -0.084 0.000 1.048 121 V CB -0.988 30.802 31.823 -0.055 0.000 0.666 121 V HN 0.841 nan 8.190 nan 0.000 0.456 122 H N 0.158 118.931 119.070 -0.495 0.000 2.319 122 H HA -0.193 4.368 4.556 0.008 0.000 0.299 122 H C 2.279 177.506 175.328 -0.168 0.000 1.092 122 H CA 1.447 57.152 56.048 -0.571 0.000 1.302 122 H CB 0.109 29.366 29.762 -0.842 0.000 1.373 122 H HN 0.421 nan 8.280 nan 0.000 0.497 123 A N 0.354 123.110 122.820 -0.108 0.000 1.865 123 A HA -0.208 4.117 4.320 0.008 0.000 0.217 123 A C 2.622 180.211 177.584 0.008 0.000 1.191 123 A CA 2.039 54.020 52.037 -0.093 0.000 0.623 123 A CB -0.964 17.974 19.000 -0.102 0.000 0.826 123 A HN 0.524 nan 8.150 nan 0.000 0.444 124 S N -0.101 115.608 115.700 0.014 0.000 2.370 124 S HA -0.116 4.359 4.470 0.008 0.000 0.226 124 S C 1.840 176.513 174.600 0.121 0.000 1.033 124 S CA 1.494 59.723 58.200 0.048 0.000 1.011 124 S CB -0.497 62.712 63.200 0.015 0.000 0.852 124 S HN 0.479 nan 8.310 nan 0.000 0.457 125 L N 1.014 122.328 121.223 0.152 0.000 2.046 125 L HA -0.172 4.173 4.340 0.008 0.000 0.208 125 L C 2.416 179.456 176.870 0.283 0.000 1.077 125 L CA 1.521 56.513 54.840 0.253 0.000 0.747 125 L CB -0.565 41.671 42.059 0.296 0.000 0.896 125 L HN 0.277 nan 8.230 nan 0.000 0.432 126 D N 0.016 120.559 120.400 0.239 0.000 2.117 126 D HA -0.192 4.453 4.640 0.008 0.000 0.197 126 D C 2.182 178.554 176.300 0.121 0.000 0.987 126 D CA 1.319 55.434 54.000 0.192 0.000 0.829 126 D CB 0.194 41.103 40.800 0.181 0.000 0.961 126 D HN 0.105 nan 8.370 nan 0.000 0.460 127 K N -0.885 119.582 120.400 0.112 0.000 2.057 127 K HA -0.104 4.221 4.320 0.008 0.000 0.206 127 K C 2.007 178.665 176.600 0.097 0.000 1.050 127 K CA 0.807 57.141 56.287 0.077 0.000 0.935 127 K CB -0.294 32.245 32.500 0.065 0.000 0.715 127 K HN 0.185 nan 8.250 nan 0.000 0.439 128 F N 1.926 121.872 119.950 -0.006 0.000 2.102 128 F HA -0.156 4.375 4.527 0.007 0.000 0.298 128 F C 1.706 177.484 175.800 -0.038 0.000 1.105 128 F CA 1.344 59.327 58.000 -0.029 0.000 1.239 128 F CB -0.271 38.709 39.000 -0.032 0.000 0.991 128 F HN -0.117 nan 8.300 nan 0.000 0.474 129 L N -0.083 121.056 121.223 -0.141 0.000 2.131 129 L HA -0.168 4.177 4.340 0.008 0.000 0.210 129 L C 2.764 179.513 176.870 -0.202 0.000 1.092 129 L CA 1.052 55.745 54.840 -0.245 0.000 0.759 129 L CB -1.158 40.891 42.059 -0.016 0.000 0.903 129 L HN 0.274 nan 8.230 nan 0.000 0.435 130 A N -0.809 121.945 122.820 -0.109 0.000 1.930 130 A HA -0.167 4.158 4.320 0.008 0.000 0.217 130 A C 2.511 179.996 177.584 -0.166 0.000 1.175 130 A CA 1.948 53.922 52.037 -0.105 0.000 0.627 130 A CB -0.471 18.497 19.000 -0.054 0.000 0.815 130 A HN 0.347 nan 8.150 nan 0.000 0.443 131 S N -0.525 115.064 115.700 -0.184 0.000 2.368 131 S HA -0.101 4.374 4.470 0.008 0.000 0.224 131 S C 1.908 176.351 174.600 -0.261 0.000 1.029 131 S CA 1.269 59.358 58.200 -0.184 0.000 0.988 131 S CB -0.378 62.747 63.200 -0.126 0.000 0.838 131 S HN 0.337 nan 8.310 nan 0.000 0.462 132 V N 1.637 121.314 119.914 -0.395 0.000 2.287 132 V HA -0.187 3.938 4.120 0.008 0.000 0.248 132 V C 2.454 178.350 176.094 -0.331 0.000 1.053 132 V CA 1.958 64.020 62.300 -0.397 0.000 1.027 132 V CB -0.944 30.550 31.823 -0.549 0.000 0.646 132 V HN 0.425 nan 8.190 nan 0.000 0.447 133 S N -0.538 114.975 115.700 -0.311 0.000 2.374 133 S HA -0.246 4.229 4.470 0.008 0.000 0.227 133 S C 2.074 176.369 174.600 -0.509 0.000 1.037 133 S CA 2.094 60.051 58.200 -0.405 0.000 1.024 133 S CB -0.474 62.588 63.200 -0.231 0.000 0.861 133 S HN 0.698 nan 8.310 nan 0.000 0.456 134 T N 1.981 116.330 114.554 -0.341 0.000 2.684 134 T HA -0.084 4.271 4.350 0.008 0.000 0.267 134 T C 1.928 176.448 174.700 -0.299 0.000 1.036 134 T CA 1.414 63.335 62.100 -0.297 0.000 1.148 134 T CB -0.453 68.296 68.868 -0.198 0.000 0.863 134 T HN 0.198 nan 8.240 nan 0.000 0.436 135 V N 1.550 121.307 119.914 -0.261 0.000 2.332 135 V HA -0.109 4.016 4.120 0.008 0.000 0.248 135 V C 2.402 178.345 176.094 -0.253 0.000 1.055 135 V CA 1.449 63.621 62.300 -0.213 0.000 1.038 135 V CB -0.646 31.076 31.823 -0.168 0.000 0.651 135 V HN 0.468 nan 8.190 nan 0.000 0.450 136 L N 0.584 121.585 121.223 -0.371 0.000 2.465 136 L HA -0.067 4.278 4.340 0.008 0.000 0.224 136 L C 2.109 178.713 176.870 -0.443 0.000 1.145 136 L CA 1.667 56.260 54.840 -0.412 0.000 0.834 136 L CB -0.641 41.076 42.059 -0.570 0.000 0.944 136 L HN 0.599 nan 8.230 nan 0.000 0.451 137 T N -5.783 108.418 114.554 -0.588 0.000 3.085 137 T HA 0.045 4.400 4.350 0.008 0.000 0.264 137 T C 1.643 176.140 174.700 -0.338 0.000 1.019 137 T CA 0.350 62.011 62.100 -0.731 0.000 0.910 137 T CB 0.199 68.462 68.868 -1.007 0.000 1.059 137 T HN 0.255 nan 8.240 nan 0.000 0.542 138 S N 1.796 117.381 115.700 -0.192 0.000 2.474 138 S HA 0.061 4.536 4.470 0.008 0.000 0.235 138 S C 1.491 176.084 174.600 -0.011 0.000 0.997 138 S CA 0.208 58.347 58.200 -0.101 0.000 0.949 138 S CB -0.422 62.722 63.200 -0.093 0.000 0.766 138 S HN 0.551 nan 8.310 nan 0.000 0.517 139 K N -0.499 119.930 120.400 0.049 0.000 2.399 139 K HA 0.271 4.596 4.320 0.008 0.000 0.204 139 K C 0.302 176.977 176.600 0.125 0.000 1.023 139 K CA -0.280 56.045 56.287 0.063 0.000 1.127 139 K CB 0.032 32.529 32.500 -0.004 0.000 0.856 139 K HN 0.211 nan 8.250 nan 0.000 0.514 140 Y N 2.061 122.321 120.300 -0.067 0.000 2.207 140 Y HA -0.192 4.362 4.550 0.007 0.000 0.287 140 Y C 1.098 177.007 175.900 0.014 0.000 1.156 140 Y CA 1.032 59.111 58.100 -0.035 0.000 1.182 140 Y CB 0.070 38.510 38.460 -0.034 0.000 0.979 140 Y HN 0.142 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.591 120.500 0.152 0.000 2.786 141 R HA 0.000 4.345 4.340 0.008 0.000 0.208 141 R CA 0.000 56.158 56.100 0.097 0.000 0.921 141 R CB 0.000 30.352 30.300 0.087 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535