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 2d5z_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 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 3.661 124.901 121.223 0.027 0.000 2.361 2 L HA 0.563 4.901 4.340 -0.004 0.000 0.278 2 L C 1.145 178.031 176.870 0.027 0.000 1.113 2 L CA 0.275 55.140 54.840 0.041 0.000 0.849 2 L CB 1.289 43.391 42.059 0.072 0.000 1.155 2 L HN 1.038 nan 8.230 nan 0.000 0.452 3 S N 3.203 118.915 115.700 0.020 0.000 2.614 3 S HA 0.283 4.750 4.470 -0.004 0.000 0.265 3 S C -1.778 172.828 174.600 0.011 0.000 1.303 3 S CA -1.151 57.056 58.200 0.012 0.000 1.000 3 S CB 1.016 64.220 63.200 0.007 0.000 0.935 3 S HN 0.387 nan 8.310 nan 0.000 0.551 4 P HA -0.105 nan 4.420 nan 0.000 0.216 4 P C 1.593 178.894 177.300 0.002 0.000 1.153 4 P CA 2.050 65.153 63.100 0.004 0.000 0.858 4 P CB -0.290 31.411 31.700 0.002 0.000 0.789 5 A N -0.168 122.653 122.820 0.002 0.000 1.902 5 A HA -0.232 4.086 4.320 -0.004 0.000 0.217 5 A C 2.047 179.632 177.584 0.002 0.000 1.181 5 A CA 2.063 54.100 52.037 0.000 0.000 0.623 5 A CB -1.414 17.585 19.000 -0.001 0.000 0.818 5 A HN 0.104 nan 8.150 nan 0.000 0.443 6 D N -0.130 120.275 120.400 0.008 0.000 2.104 6 D HA -0.145 4.493 4.640 -0.004 0.000 0.194 6 D C 1.934 178.236 176.300 0.003 0.000 0.994 6 D CA 1.520 55.530 54.000 0.017 0.000 0.830 6 D CB -0.262 40.559 40.800 0.036 0.000 0.959 6 D HN 0.513 nan 8.370 nan 0.000 0.452 7 K N 0.059 120.460 120.400 0.000 0.000 2.057 7 K HA -0.061 4.257 4.320 -0.004 0.000 0.206 7 K C 2.239 178.820 176.600 -0.032 0.000 1.050 7 K CA 1.129 57.404 56.287 -0.020 0.000 0.935 7 K CB -0.181 32.316 32.500 -0.006 0.000 0.715 7 K HN 0.036 nan 8.250 nan 0.000 0.439 8 T N 1.633 116.178 114.554 -0.015 0.000 2.684 8 T HA -0.128 4.219 4.350 -0.004 0.000 0.267 8 T C 1.580 176.275 174.700 -0.009 0.000 1.036 8 T CA 1.541 63.634 62.100 -0.011 0.000 1.148 8 T CB -0.296 68.569 68.868 -0.004 0.000 0.863 8 T HN 0.201 nan 8.240 nan 0.000 0.436 9 N N 0.859 119.555 118.700 -0.006 0.000 2.120 9 N HA -0.062 4.675 4.740 -0.004 0.000 0.188 9 N C 1.998 177.510 175.510 0.004 0.000 1.024 9 N CA 0.769 53.822 53.050 0.004 0.000 0.852 9 N CB -0.854 37.637 38.487 0.007 0.000 1.003 9 N HN 0.213 nan 8.380 nan 0.000 0.424 10 V N 1.665 121.553 119.914 -0.043 0.000 2.295 10 V HA -0.206 3.912 4.120 -0.004 0.000 0.246 10 V C 2.195 178.248 176.094 -0.069 0.000 1.049 10 V CA 1.535 63.761 62.300 -0.122 0.000 1.024 10 V CB -0.387 31.213 31.823 -0.372 0.000 0.648 10 V HN 0.313 nan 8.190 nan 0.000 0.447 11 K N 0.154 120.517 120.400 -0.061 0.000 2.057 11 K HA -0.117 4.201 4.320 -0.004 0.000 0.207 11 K C 2.328 178.955 176.600 0.045 0.000 1.049 11 K CA 1.430 57.715 56.287 -0.005 0.000 0.931 11 K CB -0.417 32.072 32.500 -0.018 0.000 0.714 11 K HN 0.476 nan 8.250 nan 0.000 0.440 12 A N 1.624 124.464 122.820 0.033 0.000 1.858 12 A HA -0.138 4.179 4.320 -0.004 0.000 0.216 12 A C 2.392 180.014 177.584 0.063 0.000 1.190 12 A CA 1.974 54.035 52.037 0.040 0.000 0.617 12 A CB -0.748 18.271 19.000 0.030 0.000 0.827 12 A HN 0.336 nan 8.150 nan 0.000 0.443 13 A N -1.755 121.118 122.820 0.090 0.000 1.873 13 A HA -0.163 4.155 4.320 -0.004 0.000 0.215 13 A C 2.165 179.835 177.584 0.143 0.000 1.186 13 A CA 1.302 53.415 52.037 0.126 0.000 0.616 13 A CB -0.928 18.175 19.000 0.171 0.000 0.823 13 A HN 0.816 nan 8.150 nan 0.000 0.442 14 W N 0.876 122.166 121.300 -0.016 0.000 2.425 14 W HA -0.111 4.547 4.660 -0.004 0.000 0.277 14 W C 2.049 178.568 176.519 -0.000 0.000 1.231 14 W CA 1.288 58.625 57.345 -0.013 0.000 1.248 14 W CB -0.308 29.101 29.460 -0.085 0.000 1.117 14 W HN 0.408 nan 8.180 nan 0.000 0.568 15 G N 0.775 109.623 108.800 0.080 0.000 2.450 15 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.220 15 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.220 15 G C 1.593 176.458 174.900 -0.059 0.000 1.130 15 G CA 0.666 45.773 45.100 0.011 0.000 0.760 15 G HN 0.011 nan 8.290 nan 0.000 0.557 16 K N 0.326 120.694 120.400 -0.053 0.000 2.211 16 K HA 0.038 4.356 4.320 -0.004 0.000 0.203 16 K C 2.631 179.171 176.600 -0.100 0.000 1.050 16 K CA 0.406 56.666 56.287 -0.045 0.000 0.945 16 K CB -0.515 31.985 32.500 0.002 0.000 0.732 16 K HN 0.301 nan 8.250 nan 0.000 0.451 17 V N 0.268 120.015 119.914 -0.279 0.000 2.233 17 V HA -0.213 3.905 4.120 -0.004 0.000 0.247 17 V C 1.947 177.831 176.094 -0.350 0.000 1.050 17 V CA 1.951 63.971 62.300 -0.466 0.000 1.010 17 V CB -1.237 29.960 31.823 -1.043 0.000 0.637 17 V HN 0.570 nan 8.190 nan 0.000 0.444 18 G N 0.287 108.894 108.800 -0.323 0.000 2.665 18 G HA2 -0.384 3.573 3.960 -0.004 0.000 0.326 18 G HA3 -0.384 3.573 3.960 -0.004 0.000 0.326 18 G C 1.105 175.847 174.900 -0.263 0.000 1.231 18 G CA 0.952 45.923 45.100 -0.215 0.000 0.992 18 G HN 1.345 nan 8.290 nan 0.000 0.549 19 A N -0.365 122.259 122.820 -0.327 0.000 2.235 19 A HA 0.257 4.575 4.320 -0.004 0.000 0.208 19 A C 1.488 178.749 177.584 -0.539 0.000 1.172 19 A CA 1.534 53.340 52.037 -0.386 0.000 0.786 19 A CB -0.441 18.332 19.000 -0.378 0.000 0.804 19 A HN 0.691 nan 8.150 nan 0.000 0.479 20 H N -0.682 118.109 119.070 -0.465 0.000 2.538 20 H HA 0.327 4.880 4.556 -0.004 0.000 0.286 20 H C 2.021 176.939 175.328 -0.682 0.000 1.035 20 H CA 0.478 56.099 56.048 -0.711 0.000 1.169 20 H CB -0.113 28.852 29.762 -1.328 0.000 1.417 20 H HN 0.558 nan 8.280 nan 0.000 0.567 21 A N 1.120 123.741 122.820 -0.331 0.000 1.849 21 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 21 A C 2.756 180.300 177.584 -0.067 0.000 1.202 21 A CA 1.862 53.800 52.037 -0.166 0.000 0.629 21 A CB -1.224 17.744 19.000 -0.053 0.000 0.834 21 A HN 0.470 nan 8.150 nan 0.000 0.447 22 G N -0.902 107.866 108.800 -0.054 0.000 2.440 22 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.218 22 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.218 22 G C 1.517 176.427 174.900 0.017 0.000 1.154 22 G CA 1.233 46.330 45.100 -0.004 0.000 0.767 22 G HN 0.693 nan 8.290 nan 0.000 0.552 23 E N -0.721 119.474 120.200 -0.009 0.000 2.031 23 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 23 E C 2.233 178.940 176.600 0.179 0.000 0.994 23 E CA 1.001 57.442 56.400 0.067 0.000 0.800 23 E CB -0.172 29.567 29.700 0.065 0.000 0.752 23 E HN 0.490 nan 8.360 nan 0.000 0.447 24 Y N -0.124 120.111 120.300 -0.108 0.000 2.263 24 Y HA 0.048 4.596 4.550 -0.003 0.000 0.292 24 Y C 2.446 178.328 175.900 -0.031 0.000 1.130 24 Y CA 0.928 58.946 58.100 -0.137 0.000 1.179 24 Y CB -1.203 37.117 38.460 -0.233 0.000 0.998 24 Y HN 0.152 nan 8.280 nan 0.000 0.532 25 G N -0.167 108.732 108.800 0.165 0.000 2.421 25 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.216 25 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.216 25 G C 1.972 176.912 174.900 0.067 0.000 1.171 25 G CA 1.294 46.462 45.100 0.114 0.000 0.775 25 G HN 0.440 nan 8.290 nan 0.000 0.543 26 A N 0.617 123.483 122.820 0.077 0.000 1.902 26 A HA -0.028 4.290 4.320 -0.004 0.000 0.217 26 A C 2.162 179.783 177.584 0.061 0.000 1.181 26 A CA 2.035 54.117 52.037 0.076 0.000 0.623 26 A CB -0.485 18.561 19.000 0.077 0.000 0.818 26 A HN 0.496 nan 8.150 nan 0.000 0.443 27 E N -0.054 120.189 120.200 0.072 0.000 2.051 27 E HA -0.144 4.204 4.350 -0.004 0.000 0.192 27 E C 2.151 178.752 176.600 0.002 0.000 0.991 27 E CA 1.114 57.548 56.400 0.058 0.000 0.799 27 E CB -0.283 29.462 29.700 0.076 0.000 0.748 27 E HN 0.516 nan 8.360 nan 0.000 0.449 28 A N 1.142 123.958 122.820 -0.007 0.000 1.908 28 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 28 A C 2.234 179.739 177.584 -0.131 0.000 1.181 28 A CA 1.312 53.321 52.037 -0.046 0.000 0.627 28 A CB -0.722 18.277 19.000 -0.002 0.000 0.818 28 A HN 0.328 nan 8.150 nan 0.000 0.445 29 L N -0.980 120.138 121.223 -0.175 0.000 2.017 29 L HA -0.223 4.115 4.340 -0.004 0.000 0.208 29 L C 2.698 179.221 176.870 -0.578 0.000 1.073 29 L CA 1.947 56.508 54.840 -0.465 0.000 0.745 29 L CB -0.499 41.379 42.059 -0.302 0.000 0.894 29 L HN 0.609 nan 8.230 nan 0.000 0.432 30 E N 0.306 120.416 120.200 -0.151 0.000 2.077 30 E HA -0.235 4.113 4.350 -0.004 0.000 0.193 30 E C 2.354 178.942 176.600 -0.020 0.000 0.989 30 E CA 1.035 57.455 56.400 0.034 0.000 0.800 30 E CB 0.097 29.875 29.700 0.130 0.000 0.746 30 E HN 0.330 nan 8.360 nan 0.000 0.452 31 R N -0.006 120.456 120.500 -0.063 0.000 2.091 31 R HA -0.159 4.178 4.340 -0.004 0.000 0.238 31 R C 2.538 178.804 176.300 -0.058 0.000 1.136 31 R CA 1.857 57.921 56.100 -0.061 0.000 0.959 31 R CB -0.331 29.929 30.300 -0.066 0.000 0.856 31 R HN 0.352 nan 8.270 nan 0.000 0.437 32 M N -0.084 119.451 119.600 -0.108 0.000 2.099 32 M HA -0.151 4.327 4.480 -0.004 0.000 0.262 32 M C 1.390 177.718 176.300 0.047 0.000 1.067 32 M CA 1.748 57.043 55.300 -0.008 0.000 1.124 32 M CB -0.018 32.470 32.600 -0.186 0.000 1.353 32 M HN 0.013 nan 8.290 nan 0.000 0.410 33 F N 0.697 120.673 119.950 0.044 0.000 2.216 33 F HA -0.158 4.367 4.527 -0.004 0.000 0.300 33 F C 2.067 177.872 175.800 0.008 0.000 1.085 33 F CA 1.173 59.187 58.000 0.022 0.000 1.326 33 F CB -1.072 37.909 39.000 -0.031 0.000 1.027 33 F HN 0.171 nan 8.300 nan 0.000 0.497 34 L N -1.687 119.619 121.223 0.137 0.000 2.162 34 L HA -0.088 4.250 4.340 -0.004 0.000 0.205 34 L C 2.366 179.186 176.870 -0.083 0.000 1.086 34 L CA 0.910 55.769 54.840 0.032 0.000 0.778 34 L CB -0.677 41.383 42.059 0.002 0.000 0.928 34 L HN -0.022 nan 8.230 nan 0.000 0.446 35 S N -0.642 114.931 115.700 -0.212 0.000 2.414 35 S HA 0.056 4.524 4.470 -0.004 0.000 0.227 35 S C 0.284 174.418 174.600 -0.777 0.000 1.022 35 S CA 0.800 58.649 58.200 -0.585 0.000 0.958 35 S CB 0.076 62.735 63.200 -0.902 0.000 0.797 35 S HN 0.188 nan 8.310 nan 0.000 0.493 36 F N 0.579 120.579 119.950 0.083 0.000 2.660 36 F HA 0.407 4.933 4.527 -0.003 0.000 0.352 36 F C -2.399 173.479 175.800 0.129 0.000 1.257 36 F CA -2.427 55.628 58.000 0.092 0.000 1.200 36 F CB 0.978 40.029 39.000 0.085 0.000 1.473 36 F HN -0.060 nan 8.300 nan 0.000 0.561 37 P HA -0.156 nan 4.420 nan 0.000 0.221 37 P C 1.795 179.210 177.300 0.192 0.000 1.145 37 P CA 1.571 64.778 63.100 0.179 0.000 0.795 37 P CB -0.081 31.680 31.700 0.101 0.000 0.775 38 T N -3.758 110.917 114.554 0.200 0.000 2.929 38 T HA -0.162 4.185 4.350 -0.004 0.000 0.271 38 T C 1.677 176.519 174.700 0.235 0.000 1.085 38 T CA 1.859 64.061 62.100 0.170 0.000 1.125 38 T CB -1.782 67.177 68.868 0.152 0.000 0.874 38 T HN 0.235 nan 8.240 nan 0.000 0.494 39 T N 0.162 114.923 114.554 0.346 0.000 2.962 39 T HA 0.022 4.370 4.350 -0.004 0.000 0.270 39 T C 1.764 176.818 174.700 0.589 0.000 1.088 39 T CA 0.691 63.092 62.100 0.501 0.000 1.127 39 T CB -0.486 68.656 68.868 0.457 0.000 0.883 39 T HN 0.464 nan 8.240 nan 0.000 0.493 40 K N 1.363 121.987 120.400 0.373 0.000 2.362 40 K HA -0.050 4.268 4.320 -0.004 0.000 0.200 40 K C 2.549 179.227 176.600 0.131 0.000 1.046 40 K CA 1.460 57.850 56.287 0.172 0.000 0.952 40 K CB -0.454 32.036 32.500 -0.017 0.000 0.753 40 K HN 0.692 nan 8.250 nan 0.000 0.466 41 T N -1.707 112.873 114.554 0.045 0.000 2.977 41 T HA -0.163 4.184 4.350 -0.004 0.000 0.271 41 T C 1.436 175.957 174.700 -0.299 0.000 1.105 41 T CA 0.936 62.937 62.100 -0.166 0.000 1.116 41 T CB -0.307 68.375 68.868 -0.311 0.000 0.878 41 T HN 0.198 nan 8.240 nan 0.000 0.509 42 Y N -0.092 120.232 120.300 0.040 0.000 2.511 42 Y HA 0.422 4.969 4.550 -0.005 0.000 0.279 42 Y C 0.531 176.147 175.900 -0.472 0.000 1.157 42 Y CA -0.848 57.119 58.100 -0.221 0.000 1.300 42 Y CB 0.087 38.352 38.460 -0.326 0.000 1.052 42 Y HN 0.254 nan 8.280 nan 0.000 0.529 43 F N 0.128 120.076 119.950 -0.003 0.000 2.818 43 F HA 0.345 4.869 4.527 -0.005 0.000 0.369 43 F C -1.808 173.958 175.800 -0.058 0.000 1.327 43 F CA -2.046 55.816 58.000 -0.230 0.000 1.211 43 F CB 0.538 39.122 39.000 -0.694 0.000 1.036 43 F HN -0.115 nan 8.300 nan 0.000 0.510 44 P HA -0.163 nan 4.420 nan 0.000 0.229 44 P C 1.119 178.556 177.300 0.229 0.000 1.160 44 P CA 1.467 64.664 63.100 0.163 0.000 0.777 44 P CB -0.151 31.609 31.700 0.100 0.000 0.814 45 H N -2.825 116.335 119.070 0.151 0.000 2.539 45 H HA 0.209 4.763 4.556 -0.004 0.000 0.267 45 H C -0.067 175.445 175.328 0.305 0.000 0.982 45 H CA -0.623 55.538 56.048 0.188 0.000 1.146 45 H CB -0.836 29.026 29.762 0.166 0.000 1.382 45 H HN 0.003 nan 8.280 nan 0.000 0.577 46 F N 2.079 121.882 119.950 -0.245 0.000 2.425 46 F HA 0.217 4.743 4.527 -0.002 0.000 0.331 46 F C 0.411 176.138 175.800 -0.122 0.000 1.085 46 F CA -1.572 56.301 58.000 -0.210 0.000 1.028 46 F CB 1.375 40.243 39.000 -0.220 0.000 1.177 46 F HN -0.021 nan 8.300 nan 0.000 0.487 47 D N 3.325 123.724 120.400 -0.002 0.000 2.338 47 D HA 0.149 4.786 4.640 -0.004 0.000 0.255 47 D C 0.241 176.553 176.300 0.020 0.000 1.237 47 D CA 0.321 54.317 54.000 -0.006 0.000 0.883 47 D CB 0.448 41.223 40.800 -0.042 0.000 1.087 47 D HN 0.511 nan 8.370 nan 0.000 0.485 48 L N 2.700 123.918 121.223 -0.010 0.000 2.667 48 L HA 0.109 4.446 4.340 -0.004 0.000 0.232 48 L C 1.037 177.917 176.870 0.016 0.000 1.138 48 L CA -0.350 54.459 54.840 -0.051 0.000 0.921 48 L CB -0.268 41.631 42.059 -0.266 0.000 1.180 48 L HN 0.329 nan 8.230 nan 0.000 0.487 49 S N -1.485 114.232 115.700 0.029 0.000 2.569 49 S HA -0.048 4.420 4.470 -0.004 0.000 0.274 49 S C 0.152 174.812 174.600 0.101 0.000 1.353 49 S CA -0.397 57.840 58.200 0.062 0.000 1.023 49 S CB 0.357 63.583 63.200 0.043 0.000 0.876 49 S HN 0.329 nan 8.310 nan 0.000 0.540 50 H N 1.203 120.294 119.070 0.034 0.000 3.070 50 H HA 0.359 4.913 4.556 -0.004 0.000 0.313 50 H C 1.622 176.972 175.328 0.037 0.000 0.997 50 H CA 1.436 57.509 56.048 0.041 0.000 1.438 50 H CB -0.372 29.409 29.762 0.031 0.000 1.455 50 H HN 1.252 nan 8.280 nan 0.000 0.575 51 G N 3.496 112.026 108.800 -0.450 0.000 2.155 51 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.257 51 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.257 51 G C 0.406 175.228 174.900 -0.129 0.000 0.983 51 G CA 0.582 45.470 45.100 -0.354 0.000 0.676 51 G HN 1.106 nan 8.290 nan 0.000 0.528 52 S N -0.271 115.394 115.700 -0.058 0.000 2.549 52 S HA 0.590 5.057 4.470 -0.004 0.000 0.286 52 S C 1.800 176.385 174.600 -0.025 0.000 1.314 52 S CA 0.574 58.758 58.200 -0.028 0.000 1.062 52 S CB 1.590 64.787 63.200 -0.005 0.000 0.865 52 S HN 1.754 nan 8.310 nan 0.000 0.498 53 A N 2.961 125.759 122.820 -0.036 0.000 1.972 53 A HA -0.109 4.209 4.320 -0.004 0.000 0.219 53 A C 2.270 179.833 177.584 -0.034 0.000 1.169 53 A CA 1.667 53.685 52.037 -0.031 0.000 0.635 53 A CB -0.980 17.998 19.000 -0.036 0.000 0.810 53 A HN 0.995 nan 8.150 nan 0.000 0.446 54 Q N -0.318 119.432 119.800 -0.083 0.000 2.050 54 Q HA -0.133 4.205 4.340 -0.004 0.000 0.202 54 Q C 1.924 177.913 176.000 -0.018 0.000 0.980 54 Q CA 2.068 57.761 55.803 -0.184 0.000 0.840 54 Q CB -0.219 28.273 28.738 -0.411 0.000 0.898 54 Q HN 0.393 nan 8.270 nan 0.000 0.424 55 V N 1.229 121.209 119.914 0.111 0.000 2.407 55 V HA -0.265 3.853 4.120 -0.004 0.000 0.248 55 V C 2.164 178.380 176.094 0.204 0.000 1.055 55 V CA 1.961 64.427 62.300 0.277 0.000 1.049 55 V CB -0.487 31.488 31.823 0.253 0.000 0.662 55 V HN 0.340 nan 8.190 nan 0.000 0.455 56 K N 0.251 120.714 120.400 0.105 0.000 2.026 56 K HA -0.126 4.192 4.320 -0.004 0.000 0.208 56 K C 2.290 178.944 176.600 0.091 0.000 1.048 56 K CA 1.563 57.895 56.287 0.074 0.000 0.929 56 K CB -0.679 31.838 32.500 0.027 0.000 0.713 56 K HN 0.556 nan 8.250 nan 0.000 0.439 57 G N 0.496 109.352 108.800 0.093 0.000 2.421 57 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.216 57 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.216 57 G C 1.348 176.358 174.900 0.182 0.000 1.171 57 G CA 1.226 46.388 45.100 0.103 0.000 0.775 57 G HN 0.347 nan 8.290 nan 0.000 0.543 58 H N 0.802 119.978 119.070 0.176 0.000 2.357 58 H HA 0.022 4.575 4.556 -0.004 0.000 0.301 58 H C 2.692 178.145 175.328 0.208 0.000 1.082 58 H CA 1.843 58.054 56.048 0.272 0.000 1.342 58 H CB -0.619 29.448 29.762 0.509 0.000 1.389 58 H HN 0.223 nan 8.280 nan 0.000 0.511 59 G N 0.379 109.244 108.800 0.109 0.000 2.440 59 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.218 59 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.218 59 G C 1.746 176.662 174.900 0.026 0.000 1.154 59 G CA 0.932 46.050 45.100 0.030 0.000 0.767 59 G HN 0.463 nan 8.290 nan 0.000 0.552 60 K N 0.463 120.892 120.400 0.048 0.000 2.057 60 K HA -0.078 4.240 4.320 -0.004 0.000 0.207 60 K C 2.494 179.124 176.600 0.051 0.000 1.049 60 K CA 1.410 57.726 56.287 0.047 0.000 0.931 60 K CB -0.148 32.379 32.500 0.044 0.000 0.714 60 K HN 0.237 nan 8.250 nan 0.000 0.440 61 K N 0.016 120.440 120.400 0.040 0.000 2.057 61 K HA -0.101 4.217 4.320 -0.004 0.000 0.207 61 K C 2.002 178.615 176.600 0.022 0.000 1.049 61 K CA 1.445 57.761 56.287 0.048 0.000 0.931 61 K CB -0.043 32.512 32.500 0.093 0.000 0.714 61 K HN -0.022 nan 8.250 nan 0.000 0.440 62 V N 1.378 121.249 119.914 -0.071 0.000 2.295 62 V HA -0.266 3.852 4.120 -0.004 0.000 0.246 62 V C 2.346 178.486 176.094 0.076 0.000 1.049 62 V CA 2.112 64.392 62.300 -0.032 0.000 1.024 62 V CB -0.696 31.061 31.823 -0.110 0.000 0.648 62 V HN 0.372 nan 8.190 nan 0.000 0.447 63 A N -0.173 122.725 122.820 0.129 0.000 1.898 63 A HA -0.232 4.086 4.320 -0.004 0.000 0.216 63 A C 1.991 179.750 177.584 0.291 0.000 1.181 63 A CA 1.931 54.141 52.037 0.288 0.000 0.620 63 A CB -0.624 18.529 19.000 0.254 0.000 0.819 63 A HN 0.529 nan 8.150 nan 0.000 0.442 64 D N 0.166 120.672 120.400 0.177 0.000 2.144 64 D HA -0.053 4.585 4.640 -0.004 0.000 0.199 64 D C 2.198 178.579 176.300 0.135 0.000 0.984 64 D CA 1.442 55.536 54.000 0.157 0.000 0.834 64 D CB -0.413 40.450 40.800 0.105 0.000 0.955 64 D HN 0.424 nan 8.370 nan 0.000 0.465 65 A N 0.572 123.453 122.820 0.102 0.000 1.902 65 A HA -0.124 4.194 4.320 -0.004 0.000 0.217 65 A C 2.369 179.978 177.584 0.042 0.000 1.181 65 A CA 0.899 52.978 52.037 0.070 0.000 0.623 65 A CB -0.727 18.310 19.000 0.062 0.000 0.818 65 A HN 0.214 nan 8.150 nan 0.000 0.443 66 L N -0.887 120.348 121.223 0.020 0.000 2.093 66 L HA -0.139 4.198 4.340 -0.004 0.000 0.208 66 L C 2.764 179.510 176.870 -0.207 0.000 1.085 66 L CA 1.642 56.404 54.840 -0.131 0.000 0.755 66 L CB -0.805 41.059 42.059 -0.325 0.000 0.904 66 L HN 0.334 nan 8.230 nan 0.000 0.435 67 T N -0.662 113.915 114.554 0.038 0.000 2.746 67 T HA -0.205 4.143 4.350 -0.004 0.000 0.267 67 T C 1.685 176.448 174.700 0.105 0.000 1.039 67 T CA 1.801 64.013 62.100 0.185 0.000 1.142 67 T CB -0.322 68.791 68.868 0.410 0.000 0.866 67 T HN 0.287 nan 8.240 nan 0.000 0.444 68 N N 1.271 120.043 118.700 0.120 0.000 2.120 68 N HA -0.036 4.702 4.740 -0.004 0.000 0.188 68 N C 1.891 177.516 175.510 0.193 0.000 1.024 68 N CA 1.417 54.565 53.050 0.163 0.000 0.852 68 N CB -0.414 38.148 38.487 0.124 0.000 1.003 68 N HN 0.356 nan 8.380 nan 0.000 0.424 69 A N -0.143 122.748 122.820 0.118 0.000 1.933 69 A HA -0.057 4.261 4.320 -0.004 0.000 0.218 69 A C 2.381 180.095 177.584 0.217 0.000 1.175 69 A CA 1.491 53.624 52.037 0.160 0.000 0.628 69 A CB -0.834 18.230 19.000 0.105 0.000 0.814 69 A HN 0.178 nan 8.150 nan 0.000 0.444 70 V N -0.086 119.872 119.914 0.074 0.000 2.343 70 V HA -0.262 3.856 4.120 -0.004 0.000 0.247 70 V C 3.022 179.101 176.094 -0.025 0.000 1.051 70 V CA 1.914 64.147 62.300 -0.111 0.000 1.036 70 V CB -1.220 30.408 31.823 -0.325 0.000 0.654 70 V HN 0.606 nan 8.190 nan 0.000 0.451 71 A N -1.061 121.768 122.820 0.015 0.000 2.019 71 A HA -0.207 4.111 4.320 -0.004 0.000 0.219 71 A C 1.620 179.084 177.584 -0.201 0.000 1.164 71 A CA 1.696 53.692 52.037 -0.068 0.000 0.644 71 A CB -0.595 18.377 19.000 -0.046 0.000 0.805 71 A HN 0.749 nan 8.150 nan 0.000 0.449 72 H N -1.320 117.769 119.070 0.031 0.000 2.467 72 H HA 0.258 4.812 4.556 -0.004 0.000 0.275 72 H C 1.468 176.823 175.328 0.044 0.000 1.131 72 H CA 0.307 56.374 56.048 0.032 0.000 0.989 72 H CB 0.451 30.230 29.762 0.029 0.000 1.696 72 H HN 0.245 nan 8.280 nan 0.000 0.574 73 V N -2.096 117.885 119.914 0.112 0.000 2.546 73 V HA -0.235 3.883 4.120 -0.004 0.000 0.254 73 V C 1.319 177.464 176.094 0.085 0.000 1.076 73 V CA 1.920 64.289 62.300 0.116 0.000 1.087 73 V CB 0.028 31.897 31.823 0.077 0.000 0.674 73 V HN 0.376 nan 8.190 nan 0.000 0.470 74 D N 1.067 121.505 120.400 0.064 0.000 2.348 74 D HA 0.028 4.666 4.640 -0.004 0.000 0.211 74 D C 0.750 177.086 176.300 0.061 0.000 0.998 74 D CA 1.302 55.331 54.000 0.049 0.000 0.873 74 D CB 0.069 40.887 40.800 0.029 0.000 0.925 74 D HN 0.886 nan 8.370 nan 0.000 0.524 75 D N -0.314 120.144 120.400 0.096 0.000 3.100 75 D HA 0.055 4.692 4.640 -0.004 0.000 0.350 75 D C 1.061 177.405 176.300 0.073 0.000 1.310 75 D CA -0.193 53.858 54.000 0.085 0.000 0.741 75 D CB -0.412 40.451 40.800 0.105 0.000 1.248 75 D HN -0.063 nan 8.370 nan 0.000 0.527 76 M N 0.002 119.636 119.600 0.055 0.000 2.117 76 M HA -0.011 4.466 4.480 -0.004 0.000 0.262 76 M C -0.871 175.416 176.300 -0.022 0.000 1.065 76 M CA 1.772 57.086 55.300 0.023 0.000 1.114 76 M CB -1.052 31.554 32.600 0.009 0.000 1.361 76 M HN 0.081 nan 8.290 nan 0.000 0.408 77 P HA -0.134 nan 4.420 nan 0.000 0.214 77 P C 0.789 178.071 177.300 -0.030 0.000 1.163 77 P CA 1.331 64.412 63.100 -0.032 0.000 0.889 77 P CB -0.218 31.467 31.700 -0.024 0.000 0.790 78 N N -0.555 118.131 118.700 -0.023 0.000 2.084 78 N HA -0.114 4.624 4.740 -0.004 0.000 0.190 78 N C 1.759 177.225 175.510 -0.073 0.000 1.030 78 N CA 1.663 54.694 53.050 -0.032 0.000 0.849 78 N CB -1.212 37.266 38.487 -0.015 0.000 1.012 78 N HN 0.047 nan 8.380 nan 0.000 0.423 79 A N 0.598 123.347 122.820 -0.118 0.000 1.972 79 A HA -0.008 4.310 4.320 -0.004 0.000 0.219 79 A C 1.926 179.426 177.584 -0.139 0.000 1.169 79 A CA 0.923 52.814 52.037 -0.242 0.000 0.635 79 A CB -0.476 18.287 19.000 -0.396 0.000 0.810 79 A HN 0.256 nan 8.150 nan 0.000 0.446 80 L N -0.429 120.747 121.223 -0.078 0.000 2.653 80 L HA 0.084 4.421 4.340 -0.004 0.000 0.231 80 L C 2.258 179.116 176.870 -0.020 0.000 1.153 80 L CA 0.404 55.217 54.840 -0.046 0.000 0.933 80 L CB 0.000 42.027 42.059 -0.055 0.000 1.175 80 L HN 0.446 nan 8.230 nan 0.000 0.473 81 S N 1.029 116.716 115.700 -0.022 0.000 2.365 81 S HA -0.278 4.189 4.470 -0.004 0.000 0.225 81 S C 2.205 176.820 174.600 0.024 0.000 1.039 81 S CA 1.850 60.050 58.200 -0.000 0.000 1.033 81 S CB 0.088 63.285 63.200 -0.004 0.000 0.887 81 S HN 0.527 nan 8.310 nan 0.000 0.447 82 A N 1.055 123.891 122.820 0.026 0.000 1.898 82 A HA 0.104 4.422 4.320 -0.004 0.000 0.216 82 A C 2.283 179.915 177.584 0.079 0.000 1.181 82 A CA 1.365 53.431 52.037 0.047 0.000 0.620 82 A CB -0.715 18.309 19.000 0.040 0.000 0.819 82 A HN 0.584 nan 8.150 nan 0.000 0.442 83 L N 0.309 121.590 121.223 0.096 0.000 2.109 83 L HA -0.150 4.187 4.340 -0.004 0.000 0.207 83 L C 3.047 180.063 176.870 0.243 0.000 1.086 83 L CA 1.492 56.447 54.840 0.192 0.000 0.760 83 L CB -0.424 41.732 42.059 0.162 0.000 0.910 83 L HN 0.632 nan 8.230 nan 0.000 0.437 84 S N -1.146 114.617 115.700 0.106 0.000 2.383 84 S HA -0.229 4.239 4.470 -0.004 0.000 0.227 84 S C 1.528 176.157 174.600 0.048 0.000 1.026 84 S CA 1.505 59.747 58.200 0.069 0.000 0.981 84 S CB -0.412 62.789 63.200 0.001 0.000 0.818 84 S HN 0.369 nan 8.310 nan 0.000 0.472 85 D N 1.037 121.466 120.400 0.048 0.000 2.097 85 D HA -0.015 4.622 4.640 -0.004 0.000 0.197 85 D C 1.884 178.191 176.300 0.011 0.000 0.984 85 D CA 1.031 55.055 54.000 0.041 0.000 0.826 85 D CB -0.260 40.604 40.800 0.106 0.000 0.973 85 D HN 0.315 nan 8.370 nan 0.000 0.460 86 L N -0.026 121.228 121.223 0.052 0.000 2.017 86 L HA -0.168 4.170 4.340 -0.004 0.000 0.208 86 L C 1.727 178.545 176.870 -0.087 0.000 1.073 86 L CA 1.988 56.823 54.840 -0.008 0.000 0.745 86 L CB -0.615 41.435 42.059 -0.014 0.000 0.894 86 L HN 0.148 nan 8.230 nan 0.000 0.432 87 H N -0.813 118.265 119.070 0.012 0.000 2.389 87 H HA 0.077 4.631 4.556 -0.003 0.000 0.299 87 H C 2.153 177.355 175.328 -0.210 0.000 1.081 87 H CA 1.358 57.439 56.048 0.056 0.000 1.345 87 H CB -0.328 29.608 29.762 0.290 0.000 1.393 87 H HN 0.499 nan 8.280 nan 0.000 0.520 88 A N 0.184 122.823 122.820 -0.301 0.000 1.898 88 A HA -0.152 4.166 4.320 -0.004 0.000 0.216 88 A C 1.389 178.519 177.584 -0.757 0.000 1.181 88 A CA 1.658 53.133 52.037 -0.936 0.000 0.620 88 A CB -0.120 18.344 19.000 -0.893 0.000 0.819 88 A HN 0.451 nan 8.150 nan 0.000 0.442 89 H N -2.123 116.830 119.070 -0.196 0.000 2.885 89 H HA 0.278 4.832 4.556 -0.003 0.000 0.260 89 H C 1.436 176.696 175.328 -0.112 0.000 0.985 89 H CA 0.948 56.912 56.048 -0.139 0.000 1.210 89 H CB 0.473 30.184 29.762 -0.085 0.000 1.466 89 H HN 0.477 nan 8.280 nan 0.000 0.493 90 K N -0.126 120.256 120.400 -0.030 0.000 2.363 90 K HA 0.244 4.562 4.320 -0.004 0.000 0.215 90 K C 1.992 178.543 176.600 -0.081 0.000 1.179 90 K CA -0.009 56.249 56.287 -0.047 0.000 0.856 90 K CB 0.497 32.971 32.500 -0.044 0.000 1.371 90 K HN -0.101 nan 8.250 nan 0.000 0.455 91 L N 0.932 122.081 121.223 -0.123 0.000 2.056 91 L HA -0.019 4.318 4.340 -0.004 0.000 0.207 91 L C 0.298 177.143 176.870 -0.041 0.000 1.078 91 L CA 0.871 55.639 54.840 -0.120 0.000 0.749 91 L CB -0.364 41.555 42.059 -0.232 0.000 0.901 91 L HN 0.255 nan 8.230 nan 0.000 0.433 92 R N -0.546 119.909 120.500 -0.075 0.000 3.333 92 R HA -0.139 4.198 4.340 -0.004 0.000 0.256 92 R C -0.555 175.835 176.300 0.151 0.000 1.010 92 R CA -0.172 55.888 56.100 -0.066 0.000 0.680 92 R CB -2.117 28.144 30.300 -0.065 0.000 1.102 92 R HN 0.091 nan 8.270 nan 0.000 0.440 93 V N 1.327 121.332 119.914 0.151 0.000 2.529 93 V HA -0.036 4.081 4.120 -0.004 0.000 0.292 93 V C 1.256 177.478 176.094 0.213 0.000 1.028 93 V CA 0.069 62.287 62.300 -0.136 0.000 1.074 93 V CB 1.018 32.615 31.823 -0.376 0.000 0.958 93 V HN 0.221 nan 8.190 nan 0.000 0.481 94 D N 6.735 127.249 120.400 0.189 0.000 2.493 94 D HA 0.019 4.656 4.640 -0.004 0.000 0.240 94 D C -1.532 174.879 176.300 0.186 0.000 1.142 94 D CA -1.124 53.026 54.000 0.249 0.000 0.872 94 D CB 1.803 42.751 40.800 0.246 0.000 1.173 94 D HN 0.270 nan 8.370 nan 0.000 0.467 95 P HA -0.175 nan 4.420 nan 0.000 0.217 95 P C 1.532 178.914 177.300 0.136 0.000 1.148 95 P CA 0.393 63.517 63.100 0.039 0.000 0.828 95 P CB 0.221 31.796 31.700 -0.209 0.000 0.783 96 V N 0.184 120.140 119.914 0.069 0.000 2.469 96 V HA -0.255 3.863 4.120 -0.004 0.000 0.251 96 V C 1.832 177.929 176.094 0.006 0.000 1.064 96 V CA 1.950 64.267 62.300 0.028 0.000 1.066 96 V CB -1.010 30.823 31.823 0.016 0.000 0.667 96 V HN 0.175 nan 8.190 nan 0.000 0.461 97 N N -0.472 118.226 118.700 -0.004 0.000 2.381 97 N HA -0.113 4.624 4.740 -0.004 0.000 0.182 97 N C 1.619 177.000 175.510 -0.214 0.000 1.025 97 N CA 1.460 54.433 53.050 -0.127 0.000 0.888 97 N CB -0.275 38.085 38.487 -0.210 0.000 0.965 97 N HN 0.539 nan 8.380 nan 0.000 0.438 98 F N 1.913 121.787 119.950 -0.125 0.000 2.216 98 F HA -0.051 4.473 4.527 -0.006 0.000 0.300 98 F C 2.302 178.034 175.800 -0.114 0.000 1.085 98 F CA 0.942 58.864 58.000 -0.130 0.000 1.326 98 F CB -0.108 38.788 39.000 -0.173 0.000 1.027 98 F HN -0.066 nan 8.300 nan 0.000 0.497 99 K N 0.249 120.671 120.400 0.037 0.000 2.097 99 K HA -0.100 4.217 4.320 -0.004 0.000 0.205 99 K C 1.984 178.532 176.600 -0.087 0.000 1.050 99 K CA 1.143 57.414 56.287 -0.027 0.000 0.938 99 K CB -0.349 32.113 32.500 -0.063 0.000 0.718 99 K HN 0.297 nan 8.250 nan 0.000 0.442 100 L N 0.484 121.590 121.223 -0.196 0.000 2.027 100 L HA -0.175 4.163 4.340 -0.004 0.000 0.206 100 L C 2.428 179.255 176.870 -0.071 0.000 1.074 100 L CA 0.624 55.263 54.840 -0.334 0.000 0.745 100 L CB -0.528 41.238 42.059 -0.487 0.000 0.898 100 L HN 0.141 nan 8.230 nan 0.000 0.433 101 L N -0.423 120.757 121.223 -0.072 0.000 2.093 101 L HA -0.131 4.206 4.340 -0.004 0.000 0.208 101 L C 2.590 179.469 176.870 0.014 0.000 1.085 101 L CA 1.653 56.468 54.840 -0.042 0.000 0.755 101 L CB -0.525 41.471 42.059 -0.105 0.000 0.904 101 L HN 0.081 nan 8.230 nan 0.000 0.435 102 S N -1.198 114.522 115.700 0.033 0.000 2.359 102 S HA -0.288 4.180 4.470 -0.004 0.000 0.224 102 S C 1.949 176.618 174.600 0.115 0.000 1.035 102 S CA 1.522 59.763 58.200 0.068 0.000 1.018 102 S CB -0.647 62.590 63.200 0.062 0.000 0.876 102 S HN 0.767 nan 8.310 nan 0.000 0.448 103 H N 0.596 119.688 119.070 0.038 0.000 2.353 103 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 103 H C 2.098 177.477 175.328 0.085 0.000 1.090 103 H CA 1.773 57.867 56.048 0.076 0.000 1.327 103 H CB -0.769 29.041 29.762 0.079 0.000 1.383 103 H HN 0.375 nan 8.280 nan 0.000 0.508 104 C N 0.015 119.307 119.300 -0.012 0.000 2.435 104 C HA -0.010 4.448 4.460 -0.004 0.000 0.279 104 C C 2.940 177.880 174.990 -0.083 0.000 1.321 104 C CA 0.660 59.625 59.018 -0.088 0.000 1.752 104 C CB -1.098 26.655 27.740 0.023 0.000 1.959 104 C HN 0.546 nan 8.230 nan 0.000 0.500 105 L N -0.142 121.074 121.223 -0.011 0.000 2.056 105 L HA -0.136 4.202 4.340 -0.004 0.000 0.207 105 L C 2.525 179.413 176.870 0.030 0.000 1.078 105 L CA 0.963 55.833 54.840 0.051 0.000 0.749 105 L CB -0.592 41.541 42.059 0.123 0.000 0.901 105 L HN 0.262 nan 8.230 nan 0.000 0.433 106 L N -0.707 120.523 121.223 0.011 0.000 2.046 106 L HA -0.158 4.180 4.340 -0.004 0.000 0.208 106 L C 2.372 179.106 176.870 -0.227 0.000 1.077 106 L CA 1.551 56.389 54.840 -0.003 0.000 0.747 106 L CB -0.347 41.766 42.059 0.090 0.000 0.896 106 L HN -0.062 nan 8.230 nan 0.000 0.432 107 V N -1.013 118.725 119.914 -0.293 0.000 2.343 107 V HA -0.303 3.815 4.120 -0.004 0.000 0.247 107 V C 2.436 178.336 176.094 -0.323 0.000 1.051 107 V CA 2.156 64.244 62.300 -0.353 0.000 1.036 107 V CB -1.005 30.600 31.823 -0.362 0.000 0.654 107 V HN 0.514 nan 8.190 nan 0.000 0.451 108 T N 0.576 114.994 114.554 -0.228 0.000 2.684 108 T HA -0.153 4.194 4.350 -0.004 0.000 0.267 108 T C 1.880 176.427 174.700 -0.256 0.000 1.036 108 T CA 1.639 63.623 62.100 -0.193 0.000 1.148 108 T CB -0.320 68.475 68.868 -0.121 0.000 0.863 108 T HN 0.314 nan 8.240 nan 0.000 0.436 109 L N 0.748 121.828 121.223 -0.239 0.000 2.046 109 L HA -0.071 4.267 4.340 -0.004 0.000 0.208 109 L C 3.060 179.651 176.870 -0.466 0.000 1.077 109 L CA 1.162 55.860 54.840 -0.236 0.000 0.747 109 L CB -0.707 41.342 42.059 -0.017 0.000 0.896 109 L HN 0.237 nan 8.230 nan 0.000 0.432 110 A N 0.145 122.445 122.820 -0.867 0.000 1.933 110 A HA -0.165 4.153 4.320 -0.004 0.000 0.218 110 A C 2.468 179.713 177.584 -0.565 0.000 1.175 110 A CA 1.756 53.080 52.037 -1.188 0.000 0.628 110 A CB -0.657 17.545 19.000 -1.329 0.000 0.814 110 A HN 0.402 nan 8.150 nan 0.000 0.444 111 A N -2.245 120.296 122.820 -0.465 0.000 2.119 111 A HA -0.061 4.257 4.320 -0.004 0.000 0.217 111 A C 1.866 179.128 177.584 -0.536 0.000 1.153 111 A CA 1.289 53.061 52.037 -0.442 0.000 0.692 111 A CB -0.541 18.191 19.000 -0.448 0.000 0.799 111 A HN 0.673 nan 8.150 nan 0.000 0.458 112 H N -1.677 117.169 119.070 -0.373 0.000 2.885 112 H HA 0.321 4.874 4.556 -0.004 0.000 0.260 112 H C -0.145 175.066 175.328 -0.195 0.000 0.985 112 H CA 0.258 56.101 56.048 -0.341 0.000 1.210 112 H CB 0.507 29.877 29.762 -0.653 0.000 1.466 112 H HN 0.307 nan 8.280 nan 0.000 0.493 113 L N 3.105 124.283 121.223 -0.074 0.000 2.784 113 L HA 0.209 4.547 4.340 -0.004 0.000 0.241 113 L C -1.657 175.229 176.870 0.028 0.000 1.352 113 L CA -1.334 53.508 54.840 0.004 0.000 0.911 113 L CB 1.225 43.319 42.059 0.058 0.000 1.227 113 L HN -0.062 nan 8.230 nan 0.000 0.501 114 P HA -0.216 nan 4.420 nan 0.000 0.215 114 P C 1.483 178.820 177.300 0.062 0.000 1.157 114 P CA 1.542 64.653 63.100 0.019 0.000 0.868 114 P CB 0.496 32.189 31.700 -0.011 0.000 0.788 115 A N 0.064 122.914 122.820 0.050 0.000 1.930 115 A HA -0.160 4.157 4.320 -0.004 0.000 0.217 115 A C 2.075 179.702 177.584 0.072 0.000 1.175 115 A CA 1.651 53.719 52.037 0.051 0.000 0.627 115 A CB -1.021 18.000 19.000 0.036 0.000 0.815 115 A HN 0.128 nan 8.150 nan 0.000 0.443 116 E N -1.419 118.838 120.200 0.095 0.000 2.299 116 E HA 0.089 4.436 4.350 -0.004 0.000 0.193 116 E C 0.331 177.025 176.600 0.156 0.000 0.998 116 E CA 0.095 56.560 56.400 0.109 0.000 0.851 116 E CB -0.138 29.627 29.700 0.108 0.000 0.795 116 E HN 0.519 nan 8.360 nan 0.000 0.492 117 F N 2.718 122.678 119.950 0.018 0.000 2.666 117 F HA 0.105 4.629 4.527 -0.005 0.000 0.362 117 F C 0.349 176.178 175.800 0.048 0.000 1.190 117 F CA -0.474 57.540 58.000 0.023 0.000 1.328 117 F CB -0.697 38.292 39.000 -0.017 0.000 1.682 117 F HN -0.188 nan 8.300 nan 0.000 0.623 118 T N 0.323 114.832 114.554 -0.074 0.000 2.766 118 T HA 0.215 4.563 4.350 -0.004 0.000 0.295 118 T C -1.512 173.078 174.700 -0.183 0.000 1.024 118 T CA -1.470 60.581 62.100 -0.082 0.000 1.018 118 T CB 1.062 69.907 68.868 -0.039 0.000 1.002 118 T HN 0.080 nan 8.240 nan 0.000 0.532 119 P HA -0.087 nan 4.420 nan 0.000 0.215 119 P C 1.736 178.954 177.300 -0.138 0.000 1.157 119 P CA 1.740 64.766 63.100 -0.124 0.000 0.874 119 P CB -0.387 31.266 31.700 -0.077 0.000 0.790 120 A N -0.829 121.934 122.820 -0.094 0.000 1.933 120 A HA -0.160 4.157 4.320 -0.004 0.000 0.218 120 A C 2.342 179.885 177.584 -0.068 0.000 1.175 120 A CA 1.875 53.869 52.037 -0.071 0.000 0.628 120 A CB -1.658 17.316 19.000 -0.044 0.000 0.814 120 A HN 0.058 nan 8.150 nan 0.000 0.444 121 V N -0.762 119.099 119.914 -0.089 0.000 2.379 121 V HA -0.244 3.874 4.120 -0.004 0.000 0.245 121 V C 2.351 178.389 176.094 -0.094 0.000 1.044 121 V CA 2.058 64.317 62.300 -0.068 0.000 1.036 121 V CB -1.028 30.768 31.823 -0.045 0.000 0.664 121 V HN 0.857 nan 8.190 nan 0.000 0.453 122 H N 0.454 119.233 119.070 -0.485 0.000 2.319 122 H HA -0.248 4.306 4.556 -0.003 0.000 0.297 122 H C 2.247 177.486 175.328 -0.149 0.000 1.097 122 H CA 1.682 57.396 56.048 -0.556 0.000 1.285 122 H CB 0.085 29.346 29.762 -0.834 0.000 1.368 122 H HN 0.421 nan 8.280 nan 0.000 0.495 123 A N 0.044 122.840 122.820 -0.040 0.000 1.877 123 A HA -0.175 4.142 4.320 -0.004 0.000 0.216 123 A C 2.607 180.215 177.584 0.041 0.000 1.186 123 A CA 1.837 53.850 52.037 -0.039 0.000 0.620 123 A CB -0.777 18.173 19.000 -0.085 0.000 0.822 123 A HN 0.512 nan 8.150 nan 0.000 0.443 124 S N -0.119 115.605 115.700 0.040 0.000 2.368 124 S HA -0.076 4.392 4.470 -0.004 0.000 0.224 124 S C 1.833 176.516 174.600 0.138 0.000 1.029 124 S CA 1.414 59.655 58.200 0.068 0.000 0.988 124 S CB -0.460 62.763 63.200 0.039 0.000 0.838 124 S HN 0.485 nan 8.310 nan 0.000 0.462 125 L N 1.157 122.479 121.223 0.165 0.000 2.046 125 L HA -0.159 4.178 4.340 -0.004 0.000 0.208 125 L C 2.401 179.442 176.870 0.285 0.000 1.077 125 L CA 1.400 56.395 54.840 0.258 0.000 0.747 125 L CB -0.541 41.697 42.059 0.298 0.000 0.896 125 L HN 0.235 nan 8.230 nan 0.000 0.432 126 D N 0.118 120.665 120.400 0.244 0.000 2.117 126 D HA -0.185 4.453 4.640 -0.004 0.000 0.197 126 D C 2.175 178.554 176.300 0.131 0.000 0.987 126 D CA 1.297 55.419 54.000 0.202 0.000 0.829 126 D CB 0.148 41.074 40.800 0.210 0.000 0.961 126 D HN 0.103 nan 8.370 nan 0.000 0.460 127 K N -0.759 119.711 120.400 0.117 0.000 2.032 127 K HA -0.161 4.156 4.320 -0.004 0.000 0.209 127 K C 2.117 178.772 176.600 0.091 0.000 1.048 127 K CA 1.101 57.437 56.287 0.081 0.000 0.927 127 K CB -0.401 32.142 32.500 0.072 0.000 0.712 127 K HN 0.205 nan 8.250 nan 0.000 0.441 128 F N 1.965 121.918 119.950 0.004 0.000 2.095 128 F HA -0.190 4.335 4.527 -0.004 0.000 0.298 128 F C 1.756 177.535 175.800 -0.035 0.000 1.104 128 F CA 1.401 59.388 58.000 -0.022 0.000 1.232 128 F CB -0.311 38.674 39.000 -0.025 0.000 0.987 128 F HN -0.109 nan 8.300 nan 0.000 0.475 129 L N 0.065 121.202 121.223 -0.142 0.000 2.083 129 L HA -0.186 4.152 4.340 -0.004 0.000 0.209 129 L C 2.799 179.547 176.870 -0.203 0.000 1.083 129 L CA 1.138 55.839 54.840 -0.233 0.000 0.752 129 L CB -1.253 40.806 42.059 -0.000 0.000 0.899 129 L HN 0.287 nan 8.230 nan 0.000 0.433 130 A N -1.024 121.728 122.820 -0.114 0.000 1.930 130 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 130 A C 2.550 180.033 177.584 -0.168 0.000 1.175 130 A CA 1.909 53.881 52.037 -0.108 0.000 0.627 130 A CB -0.562 18.404 19.000 -0.056 0.000 0.815 130 A HN 0.350 nan 8.150 nan 0.000 0.443 131 S N -0.598 114.987 115.700 -0.192 0.000 2.368 131 S HA -0.116 4.352 4.470 -0.004 0.000 0.224 131 S C 1.932 176.365 174.600 -0.279 0.000 1.029 131 S CA 1.524 59.605 58.200 -0.198 0.000 0.988 131 S CB -0.487 62.627 63.200 -0.144 0.000 0.838 131 S HN 0.290 nan 8.310 nan 0.000 0.462 132 V N 1.662 121.318 119.914 -0.430 0.000 2.287 132 V HA -0.161 3.957 4.120 -0.004 0.000 0.248 132 V C 2.665 178.569 176.094 -0.317 0.000 1.053 132 V CA 2.309 64.360 62.300 -0.416 0.000 1.027 132 V CB -1.127 30.355 31.823 -0.569 0.000 0.646 132 V HN 0.502 nan 8.190 nan 0.000 0.447 133 S N -0.432 115.095 115.700 -0.288 0.000 2.370 133 S HA -0.221 4.247 4.470 -0.004 0.000 0.226 133 S C 2.058 176.366 174.600 -0.485 0.000 1.033 133 S CA 1.945 59.930 58.200 -0.359 0.000 1.011 133 S CB -0.505 62.580 63.200 -0.192 0.000 0.852 133 S HN 0.698 nan 8.310 nan 0.000 0.457 134 T N 2.236 116.592 114.554 -0.330 0.000 2.684 134 T HA -0.083 4.264 4.350 -0.004 0.000 0.267 134 T C 1.957 176.491 174.700 -0.277 0.000 1.036 134 T CA 1.405 63.333 62.100 -0.286 0.000 1.148 134 T CB -0.493 68.259 68.868 -0.193 0.000 0.863 134 T HN 0.203 nan 8.240 nan 0.000 0.436 135 V N 1.513 121.282 119.914 -0.241 0.000 2.343 135 V HA -0.100 4.017 4.120 -0.004 0.000 0.247 135 V C 2.439 178.403 176.094 -0.216 0.000 1.051 135 V CA 1.445 63.631 62.300 -0.189 0.000 1.036 135 V CB -0.668 31.063 31.823 -0.154 0.000 0.654 135 V HN 0.455 nan 8.190 nan 0.000 0.451 136 L N 0.634 121.668 121.223 -0.316 0.000 2.362 136 L HA -0.091 4.247 4.340 -0.004 0.000 0.219 136 L C 2.209 178.855 176.870 -0.374 0.000 1.134 136 L CA 1.737 56.377 54.840 -0.334 0.000 0.807 136 L CB -0.690 41.111 42.059 -0.430 0.000 0.927 136 L HN 0.595 nan 8.230 nan 0.000 0.447 137 T N -5.629 108.597 114.554 -0.547 0.000 3.054 137 T HA 0.033 4.381 4.350 -0.004 0.000 0.255 137 T C 1.700 176.258 174.700 -0.236 0.000 1.035 137 T CA 0.378 62.097 62.100 -0.635 0.000 0.941 137 T CB 0.141 68.384 68.868 -1.042 0.000 1.026 137 T HN 0.281 nan 8.240 nan 0.000 0.533 138 S N 1.783 117.396 115.700 -0.146 0.000 2.474 138 S HA 0.039 4.507 4.470 -0.004 0.000 0.235 138 S C 1.520 176.122 174.600 0.002 0.000 0.997 138 S CA 0.229 58.383 58.200 -0.078 0.000 0.949 138 S CB -0.437 62.715 63.200 -0.080 0.000 0.766 138 S HN 0.574 nan 8.310 nan 0.000 0.517 139 K N -0.635 119.796 120.400 0.051 0.000 2.373 139 K HA 0.265 4.583 4.320 -0.004 0.000 0.202 139 K C 0.447 177.072 176.600 0.042 0.000 1.025 139 K CA -0.209 56.100 56.287 0.037 0.000 1.115 139 K CB 0.004 32.486 32.500 -0.029 0.000 0.858 139 K HN 0.243 nan 8.250 nan 0.000 0.525 140 Y N 2.034 122.266 120.300 -0.114 0.000 2.274 140 Y HA -0.150 4.399 4.550 -0.001 0.000 0.290 140 Y C 1.108 177.004 175.900 -0.007 0.000 1.145 140 Y CA 0.958 59.007 58.100 -0.085 0.000 1.203 140 Y CB 0.156 38.571 38.460 -0.075 0.000 0.984 140 Y HN 0.103 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.588 120.500 0.147 0.000 2.786 141 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 141 R CA 0.000 56.160 56.100 0.100 0.000 0.921 141 R CB 0.000 30.353 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535