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 1kd2_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 0.000 176.105 176.094 0.019 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 4.370 125.613 121.223 0.032 0.000 2.385 2 L HA 0.501 4.841 4.340 0.001 0.000 0.281 2 L C 1.236 178.121 176.870 0.025 0.000 1.106 2 L CA 0.389 55.254 54.840 0.043 0.000 0.856 2 L CB 1.117 43.218 42.059 0.070 0.000 1.186 2 L HN 1.025 nan 8.230 nan 0.000 0.453 3 S N 3.220 118.931 115.700 0.018 0.000 2.624 3 S HA 0.289 4.759 4.470 0.001 0.000 0.263 3 S C -1.807 172.797 174.600 0.007 0.000 1.287 3 S CA -1.194 57.012 58.200 0.009 0.000 0.990 3 S CB 0.771 63.974 63.200 0.005 0.000 0.950 3 S HN 0.370 nan 8.310 nan 0.000 0.561 4 P HA -0.025 nan 4.420 nan 0.000 0.219 4 P C 1.406 178.704 177.300 -0.003 0.000 1.146 4 P CA 1.663 64.763 63.100 -0.000 0.000 0.808 4 P CB -0.204 31.496 31.700 -0.001 0.000 0.779 5 A N -0.334 122.484 122.820 -0.002 0.000 1.898 5 A HA -0.185 4.135 4.320 0.001 0.000 0.216 5 A C 2.008 179.588 177.584 -0.005 0.000 1.181 5 A CA 1.713 53.747 52.037 -0.004 0.000 0.620 5 A CB -1.193 17.805 19.000 -0.004 0.000 0.819 5 A HN 0.080 nan 8.150 nan 0.000 0.442 6 D N 0.113 120.513 120.400 -0.000 0.000 2.084 6 D HA -0.140 4.501 4.640 0.001 0.000 0.194 6 D C 1.895 178.184 176.300 -0.020 0.000 0.990 6 D CA 1.493 55.495 54.000 0.003 0.000 0.826 6 D CB -0.293 40.521 40.800 0.023 0.000 0.971 6 D HN 0.474 nan 8.370 nan 0.000 0.453 7 K N 0.179 120.567 120.400 -0.021 0.000 2.063 7 K HA -0.092 4.228 4.320 0.001 0.000 0.208 7 K C 2.229 178.798 176.600 -0.052 0.000 1.048 7 K CA 1.247 57.505 56.287 -0.048 0.000 0.928 7 K CB -0.220 32.265 32.500 -0.025 0.000 0.713 7 K HN 0.048 nan 8.250 nan 0.000 0.442 8 T N 1.431 115.969 114.554 -0.028 0.000 2.684 8 T HA -0.121 4.230 4.350 0.001 0.000 0.267 8 T C 1.613 176.303 174.700 -0.017 0.000 1.036 8 T CA 1.443 63.532 62.100 -0.019 0.000 1.148 8 T CB -0.257 68.605 68.868 -0.010 0.000 0.863 8 T HN 0.210 nan 8.240 nan 0.000 0.436 9 N N 0.778 119.469 118.700 -0.016 0.000 2.142 9 N HA -0.046 4.695 4.740 0.001 0.000 0.186 9 N C 2.019 177.523 175.510 -0.009 0.000 1.023 9 N CA 0.733 53.781 53.050 -0.004 0.000 0.852 9 N CB -0.725 37.762 38.487 0.000 0.000 0.998 9 N HN 0.188 nan 8.380 nan 0.000 0.424 10 V N 1.686 121.560 119.914 -0.066 0.000 2.295 10 V HA -0.204 3.917 4.120 0.001 0.000 0.246 10 V C 2.155 178.197 176.094 -0.087 0.000 1.049 10 V CA 1.532 63.737 62.300 -0.158 0.000 1.024 10 V CB -0.362 31.195 31.823 -0.444 0.000 0.648 10 V HN 0.301 nan 8.190 nan 0.000 0.447 11 K N -0.192 120.163 120.400 -0.075 0.000 2.209 11 K HA -0.087 4.234 4.320 0.001 0.000 0.204 11 K C 2.192 178.821 176.600 0.049 0.000 1.048 11 K CA 1.249 57.532 56.287 -0.008 0.000 0.940 11 K CB -0.277 32.208 32.500 -0.025 0.000 0.729 11 K HN 0.514 nan 8.250 nan 0.000 0.451 12 A N 1.352 124.195 122.820 0.038 0.000 1.843 12 A HA -0.016 4.305 4.320 0.001 0.000 0.213 12 A C 2.363 179.994 177.584 0.077 0.000 1.202 12 A CA 1.502 53.567 52.037 0.048 0.000 0.607 12 A CB -0.735 18.286 19.000 0.034 0.000 0.847 12 A HN 0.281 nan 8.150 nan 0.000 0.445 13 A N -1.507 121.376 122.820 0.104 0.000 1.883 13 A HA -0.212 4.109 4.320 0.001 0.000 0.217 13 A C 2.169 179.854 177.584 0.168 0.000 1.186 13 A CA 1.410 53.533 52.037 0.144 0.000 0.624 13 A CB -1.019 18.097 19.000 0.192 0.000 0.822 13 A HN 0.811 nan 8.150 nan 0.000 0.444 14 W N 0.627 121.934 121.300 0.012 0.000 2.392 14 W HA -0.128 4.533 4.660 0.001 0.000 0.279 14 W C 2.104 178.641 176.519 0.029 0.000 1.225 14 W CA 1.252 58.612 57.345 0.024 0.000 1.233 14 W CB -0.253 29.189 29.460 -0.031 0.000 1.122 14 W HN 0.426 nan 8.180 nan 0.000 0.561 15 G N 0.440 109.301 108.800 0.101 0.000 2.422 15 G HA2 -0.304 3.657 3.960 0.001 0.000 0.218 15 G HA3 -0.304 3.657 3.960 0.001 0.000 0.218 15 G C 1.361 176.243 174.900 -0.031 0.000 1.140 15 G CA 0.862 45.979 45.100 0.027 0.000 0.775 15 G HN 0.082 nan 8.290 nan 0.000 0.545 16 K N 0.106 120.499 120.400 -0.013 0.000 2.487 16 K HA 0.233 4.554 4.320 0.001 0.000 0.192 16 K C 2.092 178.676 176.600 -0.028 0.000 1.027 16 K CA 0.104 56.388 56.287 -0.004 0.000 1.054 16 K CB 0.059 32.579 32.500 0.034 0.000 0.824 16 K HN 0.204 nan 8.250 nan 0.000 0.510 17 V N -0.745 119.069 119.914 -0.167 0.000 2.379 17 V HA 0.110 4.231 4.120 0.001 0.000 0.243 17 V C 1.594 177.544 176.094 -0.240 0.000 1.035 17 V CA 1.078 63.230 62.300 -0.247 0.000 1.035 17 V CB -0.978 30.411 31.823 -0.722 0.000 0.673 17 V HN 0.593 nan 8.190 nan 0.000 0.457 18 G N 0.714 109.345 108.800 -0.282 0.000 2.627 18 G HA2 -0.341 3.620 3.960 0.001 0.000 0.312 18 G HA3 -0.341 3.620 3.960 0.001 0.000 0.312 18 G C 1.180 175.892 174.900 -0.314 0.000 1.299 18 G CA 0.812 45.770 45.100 -0.237 0.000 0.989 18 G HN 1.115 nan 8.290 nan 0.000 0.547 19 A N -1.265 121.329 122.820 -0.377 0.000 2.131 19 A HA -0.032 4.289 4.320 0.001 0.000 0.220 19 A C 1.836 179.105 177.584 -0.525 0.000 1.158 19 A CA 2.251 54.034 52.037 -0.423 0.000 0.665 19 A CB -0.627 18.114 19.000 -0.431 0.000 0.795 19 A HN 0.754 nan 8.150 nan 0.000 0.460 20 H N -0.840 117.977 119.070 -0.421 0.000 2.548 20 H HA 0.209 4.765 4.556 0.001 0.000 0.268 20 H C 2.390 177.225 175.328 -0.821 0.000 0.975 20 H CA 0.690 56.326 56.048 -0.687 0.000 1.195 20 H CB -0.386 28.765 29.762 -1.019 0.000 1.397 20 H HN 0.553 nan 8.280 nan 0.000 0.572 21 A N 1.299 123.823 122.820 -0.493 0.000 1.915 21 A HA -0.235 4.086 4.320 0.001 0.000 0.220 21 A C 2.823 180.319 177.584 -0.145 0.000 1.198 21 A CA 2.046 53.882 52.037 -0.336 0.000 0.647 21 A CB -1.299 17.580 19.000 -0.201 0.000 0.825 21 A HN 0.483 nan 8.150 nan 0.000 0.456 22 G N -1.112 107.611 108.800 -0.130 0.000 2.422 22 G HA2 -0.169 3.791 3.960 0.001 0.000 0.218 22 G HA3 -0.169 3.791 3.960 0.001 0.000 0.218 22 G C 1.431 176.305 174.900 -0.044 0.000 1.146 22 G CA 1.008 46.078 45.100 -0.050 0.000 0.769 22 G HN 0.690 nan 8.290 nan 0.000 0.547 23 E N -0.544 119.578 120.200 -0.131 0.000 2.107 23 E HA -0.047 4.304 4.350 0.001 0.000 0.191 23 E C 2.081 178.738 176.600 0.096 0.000 0.982 23 E CA 0.586 56.948 56.400 -0.063 0.000 0.809 23 E CB -0.216 29.403 29.700 -0.135 0.000 0.756 23 E HN 0.704 nan 8.360 nan 0.000 0.459 24 Y N 0.068 120.332 120.300 -0.061 0.000 2.242 24 Y HA -0.112 4.439 4.550 0.001 0.000 0.291 24 Y C 2.623 178.541 175.900 0.029 0.000 1.137 24 Y CA 0.145 58.220 58.100 -0.042 0.000 1.181 24 Y CB -0.164 38.252 38.460 -0.073 0.000 0.989 24 Y HN 0.154 nan 8.280 nan 0.000 0.527 25 G N 0.184 109.106 108.800 0.204 0.000 2.418 25 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 25 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 25 G C 1.831 176.797 174.900 0.109 0.000 1.158 25 G CA 0.916 46.109 45.100 0.156 0.000 0.771 25 G HN 0.434 nan 8.290 nan 0.000 0.545 26 A N 0.397 123.279 122.820 0.104 0.000 1.969 26 A HA 0.036 4.357 4.320 0.001 0.000 0.218 26 A C 2.124 179.764 177.584 0.093 0.000 1.169 26 A CA 1.943 54.038 52.037 0.096 0.000 0.635 26 A CB -0.328 18.722 19.000 0.084 0.000 0.810 26 A HN 0.486 nan 8.150 nan 0.000 0.445 27 E N -0.225 120.044 120.200 0.114 0.000 2.072 27 E HA -0.022 4.328 4.350 0.001 0.000 0.190 27 E C 2.157 178.782 176.600 0.041 0.000 0.982 27 E CA 0.769 57.231 56.400 0.103 0.000 0.803 27 E CB -0.219 29.571 29.700 0.149 0.000 0.755 27 E HN 0.527 nan 8.360 nan 0.000 0.453 28 A N 1.219 124.063 122.820 0.039 0.000 1.883 28 A HA -0.194 4.127 4.320 0.001 0.000 0.217 28 A C 2.177 179.704 177.584 -0.095 0.000 1.186 28 A CA 1.243 53.275 52.037 -0.009 0.000 0.624 28 A CB -0.759 18.262 19.000 0.034 0.000 0.822 28 A HN 0.299 nan 8.150 nan 0.000 0.444 29 L N -0.800 120.345 121.223 -0.129 0.000 1.989 29 L HA -0.250 4.091 4.340 0.001 0.000 0.211 29 L C 2.690 179.275 176.870 -0.474 0.000 1.071 29 L CA 2.001 56.606 54.840 -0.392 0.000 0.749 29 L CB -0.751 41.157 42.059 -0.252 0.000 0.890 29 L HN 0.493 nan 8.230 nan 0.000 0.431 30 E N -0.236 119.896 120.200 -0.112 0.000 2.085 30 E HA -0.243 4.107 4.350 0.001 0.000 0.194 30 E C 2.321 178.912 176.600 -0.014 0.000 0.994 30 E CA 1.107 57.535 56.400 0.045 0.000 0.801 30 E CB -0.117 29.657 29.700 0.124 0.000 0.743 30 E HN 0.382 nan 8.360 nan 0.000 0.453 31 R N 0.260 120.727 120.500 -0.056 0.000 2.091 31 R HA -0.113 4.228 4.340 0.001 0.000 0.238 31 R C 2.442 178.702 176.300 -0.068 0.000 1.136 31 R CA 1.503 57.567 56.100 -0.061 0.000 0.959 31 R CB -0.280 29.984 30.300 -0.061 0.000 0.856 31 R HN 0.249 nan 8.270 nan 0.000 0.437 32 M N -0.092 119.453 119.600 -0.091 0.000 2.132 32 M HA -0.140 4.341 4.480 0.001 0.000 0.263 32 M C 1.378 177.718 176.300 0.067 0.000 1.065 32 M CA 1.695 57.012 55.300 0.028 0.000 1.122 32 M CB 0.005 32.559 32.600 -0.076 0.000 1.365 32 M HN 0.015 nan 8.290 nan 0.000 0.411 33 F N 0.312 120.296 119.950 0.056 0.000 2.171 33 F HA -0.197 4.331 4.527 0.001 0.000 0.300 33 F C 2.103 177.909 175.800 0.010 0.000 1.090 33 F CA 0.970 58.991 58.000 0.035 0.000 1.293 33 F CB -1.201 37.793 39.000 -0.009 0.000 1.013 33 F HN 0.169 nan 8.300 nan 0.000 0.486 34 L N -0.757 120.554 121.223 0.145 0.000 2.068 34 L HA -0.086 4.254 4.340 0.001 0.000 0.204 34 L C 2.441 179.256 176.870 -0.091 0.000 1.076 34 L CA 1.614 56.472 54.840 0.030 0.000 0.753 34 L CB -1.220 40.839 42.059 0.000 0.000 0.910 34 L HN -0.046 nan 8.230 nan 0.000 0.439 35 S N -1.208 114.342 115.700 -0.250 0.000 2.387 35 S HA 0.028 4.498 4.470 0.001 0.000 0.226 35 S C 0.366 174.463 174.600 -0.838 0.000 1.026 35 S CA 0.702 58.523 58.200 -0.631 0.000 0.972 35 S CB -0.183 62.422 63.200 -0.992 0.000 0.814 35 S HN 0.296 nan 8.310 nan 0.000 0.477 36 F N 1.218 121.218 119.950 0.083 0.000 2.550 36 F HA 0.350 4.878 4.527 0.001 0.000 0.348 36 F C -2.004 173.874 175.800 0.129 0.000 1.219 36 F CA -2.083 55.972 58.000 0.092 0.000 1.203 36 F CB 1.288 40.339 39.000 0.086 0.000 1.436 36 F HN -0.034 nan 8.300 nan 0.000 0.541 37 P HA -0.180 nan 4.420 nan 0.000 0.226 37 P C 1.485 178.895 177.300 0.183 0.000 1.146 37 P CA 1.458 64.663 63.100 0.176 0.000 0.773 37 P CB -0.215 31.544 31.700 0.097 0.000 0.772 38 T N -3.006 111.669 114.554 0.202 0.000 2.962 38 T HA -0.112 4.239 4.350 0.001 0.000 0.270 38 T C 1.753 176.583 174.700 0.216 0.000 1.088 38 T CA 1.805 64.003 62.100 0.163 0.000 1.127 38 T CB -1.692 67.265 68.868 0.148 0.000 0.883 38 T HN 0.252 nan 8.240 nan 0.000 0.493 39 T N 0.323 115.072 114.554 0.325 0.000 2.962 39 T HA 0.037 4.387 4.350 0.001 0.000 0.270 39 T C 1.737 176.764 174.700 0.544 0.000 1.088 39 T CA 0.658 63.035 62.100 0.461 0.000 1.127 39 T CB -0.485 68.652 68.868 0.448 0.000 0.883 39 T HN 0.453 nan 8.240 nan 0.000 0.493 40 K N 1.569 122.180 120.400 0.352 0.000 2.442 40 K HA -0.025 4.296 4.320 0.001 0.000 0.198 40 K C 2.458 179.113 176.600 0.092 0.000 1.042 40 K CA 1.374 57.751 56.287 0.150 0.000 0.958 40 K CB -0.435 32.043 32.500 -0.036 0.000 0.766 40 K HN 0.666 nan 8.250 nan 0.000 0.474 41 T N -1.879 112.682 114.554 0.011 0.000 3.025 41 T HA -0.150 4.201 4.350 0.001 0.000 0.270 41 T C 1.282 175.753 174.700 -0.382 0.000 1.126 41 T CA 0.885 62.858 62.100 -0.212 0.000 1.105 41 T CB -0.264 68.404 68.868 -0.333 0.000 0.884 41 T HN 0.205 nan 8.240 nan 0.000 0.522 42 Y N -0.181 120.096 120.300 -0.038 0.000 2.462 42 Y HA 0.448 4.999 4.550 0.001 0.000 0.261 42 Y C 0.366 175.891 175.900 -0.624 0.000 1.146 42 Y CA -1.114 56.796 58.100 -0.316 0.000 1.283 42 Y CB 0.267 38.459 38.460 -0.447 0.000 1.090 42 Y HN 0.245 nan 8.280 nan 0.000 0.526 43 F N 0.351 120.224 119.950 -0.130 0.000 2.761 43 F HA 0.349 4.877 4.527 0.001 0.000 0.367 43 F C -1.743 173.887 175.800 -0.283 0.000 1.386 43 F CA -2.244 55.490 58.000 -0.444 0.000 1.177 43 F CB 0.479 39.007 39.000 -0.788 0.000 1.092 43 F HN -0.124 nan 8.300 nan 0.000 0.517 44 P HA -0.210 nan 4.420 nan 0.000 0.220 44 P C 1.157 178.543 177.300 0.143 0.000 1.148 44 P CA 1.679 64.827 63.100 0.080 0.000 0.803 44 P CB -0.142 31.603 31.700 0.076 0.000 0.782 45 H N -2.577 116.567 119.070 0.122 0.000 2.543 45 H HA 0.236 4.793 4.556 0.001 0.000 0.269 45 H C 0.377 175.908 175.328 0.339 0.000 1.005 45 H CA -0.525 55.635 56.048 0.187 0.000 1.146 45 H CB -1.156 28.710 29.762 0.173 0.000 1.353 45 H HN 0.141 nan 8.280 nan 0.000 0.595 46 F N 1.333 121.126 119.950 -0.263 0.000 2.403 46 F HA 0.206 4.733 4.527 0.001 0.000 0.326 46 F C 0.513 176.237 175.800 -0.128 0.000 1.081 46 F CA -1.309 56.568 58.000 -0.205 0.000 1.041 46 F CB 1.463 40.314 39.000 -0.248 0.000 1.234 46 F HN -0.001 nan 8.300 nan 0.000 0.503 47 D N 2.585 122.981 120.400 -0.006 0.000 2.317 47 D HA 0.211 4.852 4.640 0.001 0.000 0.234 47 D C 0.072 176.364 176.300 -0.013 0.000 1.112 47 D CA 0.007 53.993 54.000 -0.024 0.000 0.840 47 D CB 1.052 41.818 40.800 -0.057 0.000 1.078 47 D HN 0.442 nan 8.370 nan 0.000 0.486 48 L N 2.601 123.803 121.223 -0.035 0.000 2.628 48 L HA 0.089 4.430 4.340 0.001 0.000 0.229 48 L C 1.038 177.914 176.870 0.010 0.000 1.137 48 L CA -0.263 54.537 54.840 -0.066 0.000 0.909 48 L CB -0.249 41.662 42.059 -0.247 0.000 1.137 48 L HN 0.329 nan 8.230 nan 0.000 0.470 49 S N -1.578 114.132 115.700 0.017 0.000 2.572 49 S HA -0.062 4.408 4.470 0.001 0.000 0.267 49 S C 0.130 174.782 174.600 0.087 0.000 1.361 49 S CA -0.405 57.823 58.200 0.047 0.000 1.009 49 S CB 0.376 63.589 63.200 0.022 0.000 0.888 49 S HN 0.299 nan 8.310 nan 0.000 0.553 50 H N 0.713 119.799 119.070 0.027 0.000 2.975 50 H HA 0.394 4.950 4.556 0.001 0.000 0.303 50 H C 1.451 176.796 175.328 0.028 0.000 1.023 50 H CA 0.991 57.059 56.048 0.034 0.000 1.473 50 H CB -0.447 29.331 29.762 0.027 0.000 1.498 50 H HN 1.237 nan 8.280 nan 0.000 0.549 51 G N 3.700 112.236 108.800 -0.439 0.000 2.160 51 G HA2 -0.284 3.677 3.960 0.001 0.000 0.244 51 G HA3 -0.284 3.677 3.960 0.001 0.000 0.244 51 G C 0.350 175.154 174.900 -0.159 0.000 1.022 51 G CA 0.424 45.294 45.100 -0.383 0.000 0.741 51 G HN 1.029 nan 8.290 nan 0.000 0.508 52 S N -0.455 115.195 115.700 -0.083 0.000 2.572 52 S HA 0.664 5.135 4.470 0.001 0.000 0.279 52 S C 1.802 176.362 174.600 -0.067 0.000 1.341 52 S CA 0.561 58.723 58.200 -0.064 0.000 1.043 52 S CB 1.613 64.788 63.200 -0.042 0.000 0.887 52 S HN 1.732 nan 8.310 nan 0.000 0.516 53 A N 3.104 125.874 122.820 -0.083 0.000 1.969 53 A HA -0.053 4.268 4.320 0.001 0.000 0.218 53 A C 2.279 179.797 177.584 -0.111 0.000 1.169 53 A CA 1.345 53.335 52.037 -0.079 0.000 0.635 53 A CB -0.789 18.166 19.000 -0.074 0.000 0.810 53 A HN 0.957 nan 8.150 nan 0.000 0.445 54 Q N -0.421 119.247 119.800 -0.220 0.000 2.079 54 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 54 Q C 2.180 178.034 176.000 -0.244 0.000 0.974 54 Q CA 1.651 57.175 55.803 -0.465 0.000 0.840 54 Q CB -0.365 27.788 28.738 -0.976 0.000 0.898 54 Q HN 0.512 nan 8.270 nan 0.000 0.430 55 V N 1.367 121.259 119.914 -0.037 0.000 2.223 55 V HA -0.291 3.830 4.120 0.001 0.000 0.244 55 V C 2.091 178.292 176.094 0.178 0.000 1.045 55 V CA 1.966 64.396 62.300 0.216 0.000 1.000 55 V CB -0.556 31.395 31.823 0.214 0.000 0.635 55 V HN 0.290 nan 8.190 nan 0.000 0.445 56 K N 0.374 120.822 120.400 0.080 0.000 2.034 56 K HA -0.208 4.112 4.320 0.001 0.000 0.214 56 K C 2.239 178.884 176.600 0.075 0.000 1.051 56 K CA 1.862 58.185 56.287 0.060 0.000 0.931 56 K CB -0.955 31.551 32.500 0.010 0.000 0.715 56 K HN 0.561 nan 8.250 nan 0.000 0.446 57 G N 0.260 109.097 108.800 0.062 0.000 2.476 57 G HA2 -0.339 3.622 3.960 0.001 0.000 0.218 57 G HA3 -0.339 3.622 3.960 0.001 0.000 0.218 57 G C 1.334 176.322 174.900 0.146 0.000 1.164 57 G CA 1.567 46.712 45.100 0.076 0.000 0.768 57 G HN 0.398 nan 8.290 nan 0.000 0.560 58 H N 0.718 119.880 119.070 0.153 0.000 2.421 58 H HA 0.027 4.584 4.556 0.001 0.000 0.298 58 H C 2.672 178.113 175.328 0.187 0.000 1.087 58 H CA 1.678 57.877 56.048 0.251 0.000 1.330 58 H CB -0.475 29.570 29.762 0.471 0.000 1.388 58 H HN 0.260 nan 8.280 nan 0.000 0.526 59 G N 0.284 109.171 108.800 0.145 0.000 2.440 59 G HA2 -0.342 3.618 3.960 0.001 0.000 0.218 59 G HA3 -0.342 3.618 3.960 0.001 0.000 0.218 59 G C 1.695 176.621 174.900 0.044 0.000 1.154 59 G CA 0.902 46.052 45.100 0.083 0.000 0.767 59 G HN 0.452 nan 8.290 nan 0.000 0.552 60 K N 0.452 120.875 120.400 0.039 0.000 2.097 60 K HA -0.015 4.305 4.320 0.001 0.000 0.205 60 K C 2.457 179.075 176.600 0.030 0.000 1.050 60 K CA 0.938 57.247 56.287 0.036 0.000 0.938 60 K CB -0.120 32.397 32.500 0.028 0.000 0.718 60 K HN 0.137 nan 8.250 nan 0.000 0.442 61 K N 0.398 120.791 120.400 -0.012 0.000 2.009 61 K HA -0.130 4.191 4.320 0.001 0.000 0.210 61 K C 2.085 178.673 176.600 -0.019 0.000 1.049 61 K CA 1.598 57.872 56.287 -0.022 0.000 0.929 61 K CB -0.290 32.165 32.500 -0.075 0.000 0.714 61 K HN 0.031 nan 8.250 nan 0.000 0.440 62 V N 1.550 121.413 119.914 -0.084 0.000 2.343 62 V HA -0.257 3.864 4.120 0.001 0.000 0.247 62 V C 2.484 178.632 176.094 0.090 0.000 1.051 62 V CA 1.952 64.247 62.300 -0.008 0.000 1.036 62 V CB -0.763 31.048 31.823 -0.020 0.000 0.654 62 V HN 0.351 nan 8.190 nan 0.000 0.451 63 A N 0.225 123.126 122.820 0.136 0.000 1.873 63 A HA -0.298 4.023 4.320 0.001 0.000 0.218 63 A C 1.976 179.733 177.584 0.288 0.000 1.193 63 A CA 2.290 54.492 52.037 0.276 0.000 0.629 63 A CB -0.779 18.349 19.000 0.214 0.000 0.826 63 A HN 0.552 nan 8.150 nan 0.000 0.447 64 D N 0.012 120.517 120.400 0.175 0.000 2.149 64 D HA -0.059 4.581 4.640 0.001 0.000 0.198 64 D C 2.169 178.552 176.300 0.138 0.000 0.990 64 D CA 1.545 55.641 54.000 0.159 0.000 0.839 64 D CB -0.505 40.357 40.800 0.103 0.000 0.948 64 D HN 0.455 nan 8.370 nan 0.000 0.460 65 A N 0.486 123.366 122.820 0.100 0.000 1.933 65 A HA -0.105 4.216 4.320 0.001 0.000 0.218 65 A C 2.353 179.959 177.584 0.037 0.000 1.175 65 A CA 0.826 52.902 52.037 0.066 0.000 0.628 65 A CB -0.689 18.343 19.000 0.053 0.000 0.814 65 A HN 0.206 nan 8.150 nan 0.000 0.444 66 L N -0.810 120.422 121.223 0.016 0.000 2.056 66 L HA -0.147 4.194 4.340 0.001 0.000 0.207 66 L C 2.778 179.497 176.870 -0.253 0.000 1.078 66 L CA 1.726 56.475 54.840 -0.152 0.000 0.749 66 L CB -0.877 40.994 42.059 -0.313 0.000 0.901 66 L HN 0.341 nan 8.230 nan 0.000 0.433 67 T N -0.704 113.841 114.554 -0.016 0.000 2.746 67 T HA -0.197 4.153 4.350 0.001 0.000 0.267 67 T C 1.678 176.432 174.700 0.091 0.000 1.039 67 T CA 1.768 63.954 62.100 0.143 0.000 1.142 67 T CB -0.362 68.767 68.868 0.435 0.000 0.866 67 T HN 0.292 nan 8.240 nan 0.000 0.444 68 N N 1.451 120.226 118.700 0.125 0.000 2.188 68 N HA -0.011 4.729 4.740 0.001 0.000 0.184 68 N C 1.874 177.525 175.510 0.235 0.000 1.018 68 N CA 1.358 54.527 53.050 0.199 0.000 0.858 68 N CB -0.414 38.163 38.487 0.149 0.000 0.989 68 N HN 0.354 nan 8.380 nan 0.000 0.426 69 A N -0.020 122.874 122.820 0.123 0.000 1.898 69 A HA -0.041 4.280 4.320 0.001 0.000 0.216 69 A C 2.401 180.093 177.584 0.181 0.000 1.181 69 A CA 1.578 53.707 52.037 0.153 0.000 0.620 69 A CB -0.883 18.185 19.000 0.113 0.000 0.819 69 A HN 0.167 nan 8.150 nan 0.000 0.442 70 V N -0.027 119.909 119.914 0.037 0.000 2.261 70 V HA -0.254 3.867 4.120 0.001 0.000 0.246 70 V C 3.037 179.096 176.094 -0.059 0.000 1.047 70 V CA 1.978 64.195 62.300 -0.137 0.000 1.015 70 V CB -1.293 30.336 31.823 -0.324 0.000 0.642 70 V HN 0.599 nan 8.190 nan 0.000 0.446 71 A N -1.423 121.376 122.820 -0.036 0.000 2.076 71 A HA -0.200 4.120 4.320 0.001 0.000 0.220 71 A C 1.721 179.116 177.584 -0.315 0.000 1.160 71 A CA 1.519 53.464 52.037 -0.153 0.000 0.653 71 A CB -0.537 18.360 19.000 -0.172 0.000 0.801 71 A HN 0.752 nan 8.150 nan 0.000 0.455 72 H N -1.723 117.359 119.070 0.020 0.000 2.512 72 H HA 0.171 4.727 4.556 0.001 0.000 0.276 72 H C 1.498 176.846 175.328 0.033 0.000 1.126 72 H CA 0.342 56.405 56.048 0.024 0.000 1.060 72 H CB 0.208 29.985 29.762 0.025 0.000 1.646 72 H HN 0.244 nan 8.280 nan 0.000 0.571 73 V N 0.924 120.902 119.914 0.108 0.000 2.527 73 V HA -0.259 3.862 4.120 0.001 0.000 0.255 73 V C 1.558 177.704 176.094 0.088 0.000 1.081 73 V CA 2.137 64.504 62.300 0.111 0.000 1.092 73 V CB -0.001 31.849 31.823 0.045 0.000 0.673 73 V HN 0.413 nan 8.190 nan 0.000 0.470 74 D N -0.844 119.596 120.400 0.067 0.000 2.317 74 D HA -0.024 4.616 4.640 0.001 0.000 0.211 74 D C 0.790 177.125 176.300 0.059 0.000 0.966 74 D CA 0.988 55.020 54.000 0.052 0.000 0.876 74 D CB 0.158 40.980 40.800 0.036 0.000 0.927 74 D HN 0.496 nan 8.370 nan 0.000 0.519 75 D N -0.232 120.218 120.400 0.085 0.000 2.952 75 D HA 0.118 4.759 4.640 0.001 0.000 0.373 75 D C 1.268 177.600 176.300 0.054 0.000 1.360 75 D CA -0.218 53.822 54.000 0.067 0.000 0.788 75 D CB 0.143 40.995 40.800 0.087 0.000 1.192 75 D HN -0.135 nan 8.370 nan 0.000 0.462 76 M N 0.533 120.163 119.600 0.050 0.000 2.073 76 M HA -0.080 4.401 4.480 0.001 0.000 0.258 76 M C -1.098 175.194 176.300 -0.015 0.000 1.070 76 M CA 2.265 57.580 55.300 0.026 0.000 1.103 76 M CB -0.598 32.012 32.600 0.016 0.000 1.321 76 M HN 0.041 nan 8.290 nan 0.000 0.405 77 P HA -0.213 nan 4.420 nan 0.000 0.215 77 P C 0.769 178.052 177.300 -0.029 0.000 1.163 77 P CA 1.805 64.888 63.100 -0.028 0.000 0.894 77 P CB -0.414 31.274 31.700 -0.021 0.000 0.791 78 N N -0.987 117.697 118.700 -0.027 0.000 2.244 78 N HA -0.122 4.618 4.740 0.001 0.000 0.183 78 N C 1.622 177.086 175.510 -0.078 0.000 1.016 78 N CA 0.897 53.924 53.050 -0.038 0.000 0.866 78 N CB -0.237 38.234 38.487 -0.025 0.000 0.980 78 N HN -0.013 nan 8.380 nan 0.000 0.430 79 A N 1.049 123.800 122.820 -0.115 0.000 1.897 79 A HA 0.010 4.330 4.320 0.001 0.000 0.215 79 A C 1.886 179.400 177.584 -0.116 0.000 1.181 79 A CA 0.765 52.673 52.037 -0.215 0.000 0.620 79 A CB -0.356 18.462 19.000 -0.302 0.000 0.821 79 A HN 0.324 nan 8.150 nan 0.000 0.443 80 L N -0.521 120.663 121.223 -0.065 0.000 2.592 80 L HA 0.064 4.404 4.340 0.001 0.000 0.227 80 L C 2.296 179.158 176.870 -0.013 0.000 1.127 80 L CA 0.472 55.291 54.840 -0.035 0.000 0.884 80 L CB -0.258 41.776 42.059 -0.043 0.000 1.065 80 L HN 0.440 nan 8.230 nan 0.000 0.457 81 S N 1.608 117.297 115.700 -0.019 0.000 2.412 81 S HA -0.393 4.077 4.470 0.001 0.000 0.246 81 S C 2.206 176.820 174.600 0.024 0.000 1.073 81 S CA 2.315 60.514 58.200 -0.000 0.000 1.186 81 S CB -0.095 63.102 63.200 -0.006 0.000 1.084 81 S HN 0.551 nan 8.310 nan 0.000 0.434 82 A N 0.380 123.216 122.820 0.027 0.000 1.940 82 A HA 0.006 4.326 4.320 0.001 0.000 0.219 82 A C 2.156 179.784 177.584 0.073 0.000 1.176 82 A CA 1.714 53.779 52.037 0.046 0.000 0.631 82 A CB -0.692 18.331 19.000 0.038 0.000 0.814 82 A HN 0.537 nan 8.150 nan 0.000 0.446 83 L N -0.368 120.907 121.223 0.087 0.000 2.156 83 L HA -0.070 4.271 4.340 0.001 0.000 0.208 83 L C 2.766 179.765 176.870 0.214 0.000 1.095 83 L CA 1.771 56.714 54.840 0.172 0.000 0.770 83 L CB -0.472 41.683 42.059 0.160 0.000 0.914 83 L HN 0.278 nan 8.230 nan 0.000 0.439 84 S N -0.457 115.303 115.700 0.099 0.000 2.356 84 S HA -0.199 4.271 4.470 0.001 0.000 0.223 84 S C 1.610 176.230 174.600 0.032 0.000 1.032 84 S CA 1.448 59.686 58.200 0.063 0.000 1.005 84 S CB -0.347 62.859 63.200 0.010 0.000 0.867 84 S HN 0.452 nan 8.310 nan 0.000 0.449 85 D N 1.193 121.610 120.400 0.028 0.000 2.104 85 D HA -0.077 4.564 4.640 0.001 0.000 0.194 85 D C 1.961 178.248 176.300 -0.021 0.000 0.994 85 D CA 0.660 54.670 54.000 0.017 0.000 0.830 85 D CB -0.564 40.321 40.800 0.141 0.000 0.959 85 D HN 0.180 nan 8.370 nan 0.000 0.452 86 L N 0.812 122.058 121.223 0.037 0.000 1.971 86 L HA -0.232 4.109 4.340 0.001 0.000 0.215 86 L C 2.085 178.887 176.870 -0.113 0.000 1.072 86 L CA 2.038 56.868 54.840 -0.018 0.000 0.758 86 L CB -0.880 41.173 42.059 -0.011 0.000 0.889 86 L HN 0.086 nan 8.230 nan 0.000 0.433 87 H N -0.892 118.179 119.070 0.002 0.000 2.389 87 H HA 0.070 4.626 4.556 0.001 0.000 0.299 87 H C 2.097 177.304 175.328 -0.202 0.000 1.081 87 H CA 1.380 57.450 56.048 0.037 0.000 1.345 87 H CB -0.352 29.567 29.762 0.261 0.000 1.393 87 H HN 0.515 nan 8.280 nan 0.000 0.520 88 A N 0.202 122.850 122.820 -0.287 0.000 1.929 88 A HA -0.127 4.194 4.320 0.001 0.000 0.216 88 A C 1.417 178.599 177.584 -0.669 0.000 1.176 88 A CA 1.414 52.977 52.037 -0.789 0.000 0.628 88 A CB -0.128 18.454 19.000 -0.697 0.000 0.816 88 A HN 0.446 nan 8.150 nan 0.000 0.444 89 H N -1.456 117.512 119.070 -0.171 0.000 2.654 89 H HA 0.250 4.806 4.556 0.001 0.000 0.264 89 H C 1.403 176.666 175.328 -0.107 0.000 0.954 89 H CA 1.062 57.035 56.048 -0.126 0.000 1.199 89 H CB 0.378 30.095 29.762 -0.076 0.000 1.446 89 H HN 0.504 nan 8.280 nan 0.000 0.516 90 K N -0.246 120.136 120.400 -0.029 0.000 2.354 90 K HA 0.231 4.552 4.320 0.001 0.000 0.210 90 K C 2.009 178.562 176.600 -0.079 0.000 1.184 90 K CA -0.001 56.259 56.287 -0.045 0.000 0.880 90 K CB 0.627 33.101 32.500 -0.044 0.000 1.328 90 K HN -0.083 nan 8.250 nan 0.000 0.466 91 L N 0.668 121.815 121.223 -0.126 0.000 2.044 91 L HA 0.022 4.362 4.340 0.001 0.000 0.205 91 L C 0.296 177.140 176.870 -0.044 0.000 1.075 91 L CA 0.656 55.424 54.840 -0.120 0.000 0.747 91 L CB -0.282 41.630 42.059 -0.245 0.000 0.903 91 L HN 0.162 nan 8.230 nan 0.000 0.435 92 R N -0.530 119.922 120.500 -0.081 0.000 3.336 92 R HA -0.124 4.217 4.340 0.001 0.000 0.260 92 R C -0.831 175.556 176.300 0.145 0.000 1.032 92 R CA 0.044 56.106 56.100 -0.063 0.000 0.693 92 R CB -2.133 28.140 30.300 -0.044 0.000 1.134 92 R HN 0.053 nan 8.270 nan 0.000 0.433 93 V N 0.935 120.949 119.914 0.166 0.000 2.572 93 V HA 0.016 4.137 4.120 0.001 0.000 0.291 93 V C 1.146 177.381 176.094 0.234 0.000 1.039 93 V CA -0.207 62.020 62.300 -0.122 0.000 1.055 93 V CB 1.219 32.830 31.823 -0.354 0.000 0.969 93 V HN 0.276 nan 8.190 nan 0.000 0.482 94 D N 6.177 126.678 120.400 0.168 0.000 2.425 94 D HA 0.062 4.703 4.640 0.001 0.000 0.247 94 D C -1.565 174.842 176.300 0.179 0.000 1.147 94 D CA -1.284 52.853 54.000 0.227 0.000 0.879 94 D CB 1.918 42.848 40.800 0.216 0.000 1.179 94 D HN 0.256 nan 8.370 nan 0.000 0.456 95 P HA -0.201 nan 4.420 nan 0.000 0.218 95 P C 1.502 178.882 177.300 0.133 0.000 1.150 95 P CA 0.522 63.645 63.100 0.039 0.000 0.841 95 P CB 0.235 31.823 31.700 -0.187 0.000 0.784 96 V N -0.060 119.894 119.914 0.066 0.000 2.594 96 V HA -0.232 3.889 4.120 0.001 0.000 0.253 96 V C 1.826 177.923 176.094 0.006 0.000 1.069 96 V CA 1.920 64.235 62.300 0.025 0.000 1.082 96 V CB -1.023 30.806 31.823 0.010 0.000 0.680 96 V HN 0.153 nan 8.190 nan 0.000 0.469 97 N N -0.324 118.378 118.700 0.003 0.000 2.381 97 N HA -0.119 4.621 4.740 0.001 0.000 0.182 97 N C 1.618 177.015 175.510 -0.189 0.000 1.025 97 N CA 1.542 54.523 53.050 -0.115 0.000 0.888 97 N CB -0.322 38.055 38.487 -0.183 0.000 0.965 97 N HN 0.558 nan 8.380 nan 0.000 0.438 98 F N 1.806 121.684 119.950 -0.121 0.000 2.216 98 F HA -0.046 4.482 4.527 0.001 0.000 0.300 98 F C 2.257 177.992 175.800 -0.108 0.000 1.085 98 F CA 0.948 58.873 58.000 -0.124 0.000 1.326 98 F CB 0.020 38.920 39.000 -0.166 0.000 1.027 98 F HN -0.051 nan 8.300 nan 0.000 0.497 99 K N 0.150 120.575 120.400 0.042 0.000 2.155 99 K HA -0.062 4.259 4.320 0.001 0.000 0.203 99 K C 1.920 178.473 176.600 -0.078 0.000 1.052 99 K CA 0.985 57.261 56.287 -0.019 0.000 0.948 99 K CB -0.217 32.252 32.500 -0.052 0.000 0.728 99 K HN 0.311 nan 8.250 nan 0.000 0.448 100 L N 0.438 121.553 121.223 -0.181 0.000 2.044 100 L HA -0.134 4.206 4.340 0.001 0.000 0.205 100 L C 2.411 179.241 176.870 -0.066 0.000 1.075 100 L CA 0.527 55.167 54.840 -0.332 0.000 0.747 100 L CB -0.543 41.211 42.059 -0.508 0.000 0.903 100 L HN 0.129 nan 8.230 nan 0.000 0.435 101 L N -0.216 120.973 121.223 -0.057 0.000 2.017 101 L HA -0.142 4.199 4.340 0.001 0.000 0.208 101 L C 2.622 179.513 176.870 0.034 0.000 1.073 101 L CA 1.704 56.534 54.840 -0.017 0.000 0.745 101 L CB -0.591 41.423 42.059 -0.075 0.000 0.894 101 L HN 0.065 nan 8.230 nan 0.000 0.432 102 S N -1.104 114.622 115.700 0.042 0.000 2.365 102 S HA -0.327 4.144 4.470 0.001 0.000 0.225 102 S C 1.956 176.628 174.600 0.120 0.000 1.039 102 S CA 1.665 59.909 58.200 0.073 0.000 1.033 102 S CB -0.675 62.565 63.200 0.067 0.000 0.887 102 S HN 0.774 nan 8.310 nan 0.000 0.447 103 H N 0.559 119.656 119.070 0.044 0.000 2.319 103 H HA -0.087 4.470 4.556 0.001 0.000 0.299 103 H C 2.156 177.531 175.328 0.078 0.000 1.092 103 H CA 1.840 57.935 56.048 0.079 0.000 1.302 103 H CB -0.795 29.024 29.762 0.094 0.000 1.373 103 H HN 0.402 nan 8.280 nan 0.000 0.497 104 C N 0.229 119.542 119.300 0.020 0.000 2.419 104 C HA -0.065 4.395 4.460 0.001 0.000 0.281 104 C C 2.757 177.695 174.990 -0.087 0.000 1.336 104 C CA 0.401 59.380 59.018 -0.064 0.000 1.770 104 C CB -1.140 26.623 27.740 0.039 0.000 1.929 104 C HN 0.530 nan 8.230 nan 0.000 0.509 105 L N -0.072 121.138 121.223 -0.022 0.000 2.072 105 L HA -0.008 4.332 4.340 0.001 0.000 0.205 105 L C 2.354 179.200 176.870 -0.039 0.000 1.079 105 L CA 1.620 56.475 54.840 0.026 0.000 0.752 105 L CB -1.419 40.705 42.059 0.109 0.000 0.906 105 L HN 0.173 nan 8.230 nan 0.000 0.436 106 L N -1.089 120.094 121.223 -0.068 0.000 1.989 106 L HA -0.189 4.152 4.340 0.001 0.000 0.211 106 L C 2.630 179.255 176.870 -0.409 0.000 1.071 106 L CA 1.384 56.136 54.840 -0.147 0.000 0.749 106 L CB -1.110 40.929 42.059 -0.033 0.000 0.890 106 L HN 0.009 nan 8.230 nan 0.000 0.431 107 V N -0.829 118.842 119.914 -0.405 0.000 2.252 107 V HA -0.375 3.746 4.120 0.001 0.000 0.249 107 V C 2.472 178.325 176.094 -0.402 0.000 1.056 107 V CA 2.313 64.360 62.300 -0.421 0.000 1.022 107 V CB -1.055 30.545 31.823 -0.373 0.000 0.641 107 V HN 0.500 nan 8.190 nan 0.000 0.445 108 T N 0.280 114.658 114.554 -0.294 0.000 2.665 108 T HA -0.219 4.132 4.350 0.001 0.000 0.268 108 T C 1.859 176.340 174.700 -0.365 0.000 1.035 108 T CA 1.775 63.722 62.100 -0.254 0.000 1.151 108 T CB -0.391 68.405 68.868 -0.120 0.000 0.862 108 T HN 0.146 nan 8.240 nan 0.000 0.438 109 L N 1.144 122.148 121.223 -0.365 0.000 2.012 109 L HA -0.003 4.338 4.340 0.001 0.000 0.210 109 L C 2.849 179.392 176.870 -0.545 0.000 1.073 109 L CA 1.817 56.432 54.840 -0.375 0.000 0.748 109 L CB -1.486 40.454 42.059 -0.198 0.000 0.891 109 L HN 0.272 nan 8.230 nan 0.000 0.431 110 A N -0.841 121.426 122.820 -0.922 0.000 1.908 110 A HA -0.174 4.146 4.320 0.001 0.000 0.218 110 A C 2.297 179.569 177.584 -0.521 0.000 1.181 110 A CA 1.907 53.320 52.037 -1.040 0.000 0.627 110 A CB -0.847 17.448 19.000 -1.175 0.000 0.818 110 A HN 0.409 nan 8.150 nan 0.000 0.445 111 A N -2.587 119.916 122.820 -0.530 0.000 2.238 111 A HA 0.098 4.419 4.320 0.001 0.000 0.208 111 A C 1.733 178.919 177.584 -0.664 0.000 1.177 111 A CA 0.995 52.711 52.037 -0.535 0.000 0.804 111 A CB -0.428 18.220 19.000 -0.586 0.000 0.823 111 A HN 0.638 nan 8.150 nan 0.000 0.482 112 H N -1.492 117.374 119.070 -0.340 0.000 2.800 112 H HA 0.332 4.889 4.556 0.001 0.000 0.257 112 H C 0.061 175.277 175.328 -0.187 0.000 0.967 112 H CA 0.359 56.220 56.048 -0.311 0.000 1.192 112 H CB 0.471 29.867 29.762 -0.611 0.000 1.441 112 H HN 0.279 nan 8.280 nan 0.000 0.461 113 L N 3.833 125.017 121.223 -0.065 0.000 2.784 113 L HA 0.192 4.533 4.340 0.001 0.000 0.241 113 L C -1.552 175.335 176.870 0.029 0.000 1.352 113 L CA -1.218 53.626 54.840 0.006 0.000 0.911 113 L CB 1.450 43.535 42.059 0.044 0.000 1.227 113 L HN -0.014 nan 8.230 nan 0.000 0.501 114 P HA -0.262 nan 4.420 nan 0.000 0.215 114 P C 1.460 178.806 177.300 0.077 0.000 1.157 114 P CA 1.802 64.923 63.100 0.035 0.000 0.874 114 P CB 0.509 32.206 31.700 -0.006 0.000 0.790 115 A N 0.333 123.185 122.820 0.054 0.000 1.908 115 A HA -0.209 4.112 4.320 0.001 0.000 0.218 115 A C 2.140 179.765 177.584 0.068 0.000 1.181 115 A CA 2.088 54.156 52.037 0.051 0.000 0.627 115 A CB -1.278 17.744 19.000 0.036 0.000 0.818 115 A HN 0.170 nan 8.150 nan 0.000 0.445 116 E N -1.379 118.874 120.200 0.088 0.000 2.216 116 E HA 0.025 4.376 4.350 0.001 0.000 0.192 116 E C 0.496 177.181 176.600 0.142 0.000 0.988 116 E CA 0.162 56.622 56.400 0.100 0.000 0.834 116 E CB -0.195 29.567 29.700 0.105 0.000 0.772 116 E HN 0.532 nan 8.360 nan 0.000 0.479 117 F N 2.637 122.590 119.950 0.006 0.000 2.668 117 F HA 0.053 4.581 4.527 0.001 0.000 0.365 117 F C 0.354 176.174 175.800 0.033 0.000 1.165 117 F CA -0.324 57.679 58.000 0.005 0.000 1.344 117 F CB -0.907 38.066 39.000 -0.044 0.000 1.658 117 F HN -0.195 nan 8.300 nan 0.000 0.620 118 T N -0.016 114.470 114.554 -0.112 0.000 2.828 118 T HA 0.216 4.567 4.350 0.001 0.000 0.290 118 T C -1.452 173.122 174.700 -0.209 0.000 1.019 118 T CA -1.566 60.469 62.100 -0.108 0.000 1.031 118 T CB 1.221 70.060 68.868 -0.048 0.000 1.001 118 T HN 0.055 nan 8.240 nan 0.000 0.531 119 P HA -0.119 nan 4.420 nan 0.000 0.216 119 P C 1.601 178.821 177.300 -0.133 0.000 1.154 119 P CA 1.776 64.801 63.100 -0.124 0.000 0.865 119 P CB -0.272 31.384 31.700 -0.074 0.000 0.789 120 A N -1.157 121.605 122.820 -0.096 0.000 1.968 120 A HA -0.089 4.231 4.320 0.001 0.000 0.217 120 A C 2.264 179.809 177.584 -0.064 0.000 1.169 120 A CA 1.313 53.307 52.037 -0.071 0.000 0.638 120 A CB -1.444 17.528 19.000 -0.046 0.000 0.812 120 A HN 0.032 nan 8.150 nan 0.000 0.446 121 V N -0.636 119.227 119.914 -0.086 0.000 2.453 121 V HA -0.251 3.870 4.120 0.001 0.000 0.247 121 V C 2.353 178.403 176.094 -0.073 0.000 1.048 121 V CA 2.089 64.353 62.300 -0.060 0.000 1.049 121 V CB -1.001 30.793 31.823 -0.049 0.000 0.672 121 V HN 0.857 nan 8.190 nan 0.000 0.457 122 H N 0.309 119.122 119.070 -0.427 0.000 2.319 122 H HA -0.189 4.368 4.556 0.001 0.000 0.299 122 H C 2.264 177.515 175.328 -0.129 0.000 1.092 122 H CA 1.470 57.207 56.048 -0.519 0.000 1.302 122 H CB 0.106 29.394 29.762 -0.789 0.000 1.373 122 H HN 0.415 nan 8.280 nan 0.000 0.497 123 A N 0.258 123.058 122.820 -0.033 0.000 1.865 123 A HA -0.195 4.126 4.320 0.001 0.000 0.217 123 A C 2.614 180.227 177.584 0.049 0.000 1.191 123 A CA 1.869 53.882 52.037 -0.040 0.000 0.623 123 A CB -0.962 17.993 19.000 -0.074 0.000 0.826 123 A HN 0.510 nan 8.150 nan 0.000 0.444 124 S N -0.033 115.696 115.700 0.047 0.000 2.359 124 S HA -0.157 4.313 4.470 0.001 0.000 0.223 124 S C 1.859 176.548 174.600 0.148 0.000 1.039 124 S CA 1.623 59.867 58.200 0.073 0.000 1.042 124 S CB -0.570 62.653 63.200 0.038 0.000 0.915 124 S HN 0.492 nan 8.310 nan 0.000 0.439 125 L N 0.965 122.300 121.223 0.187 0.000 2.042 125 L HA -0.203 4.138 4.340 0.001 0.000 0.210 125 L C 2.391 179.448 176.870 0.310 0.000 1.076 125 L CA 1.641 56.655 54.840 0.290 0.000 0.749 125 L CB -0.626 41.631 42.059 0.330 0.000 0.893 125 L HN 0.312 nan 8.230 nan 0.000 0.432 126 D N -0.049 120.509 120.400 0.262 0.000 2.117 126 D HA -0.172 4.469 4.640 0.001 0.000 0.198 126 D C 2.173 178.554 176.300 0.136 0.000 0.982 126 D CA 1.197 55.323 54.000 0.209 0.000 0.828 126 D CB 0.203 41.128 40.800 0.209 0.000 0.967 126 D HN 0.143 nan 8.370 nan 0.000 0.464 127 K N -0.641 119.836 120.400 0.129 0.000 2.057 127 K HA -0.121 4.199 4.320 0.001 0.000 0.206 127 K C 2.059 178.724 176.600 0.109 0.000 1.050 127 K CA 0.935 57.276 56.287 0.091 0.000 0.935 127 K CB -0.366 32.181 32.500 0.079 0.000 0.715 127 K HN 0.206 nan 8.250 nan 0.000 0.439 128 F N 2.119 122.074 119.950 0.009 0.000 2.102 128 F HA -0.161 4.366 4.527 0.001 0.000 0.298 128 F C 1.765 177.550 175.800 -0.025 0.000 1.105 128 F CA 1.340 59.331 58.000 -0.014 0.000 1.239 128 F CB -0.347 38.644 39.000 -0.015 0.000 0.991 128 F HN -0.120 nan 8.300 nan 0.000 0.474 129 L N -0.046 121.078 121.223 -0.165 0.000 2.131 129 L HA -0.165 4.176 4.340 0.001 0.000 0.210 129 L C 2.760 179.507 176.870 -0.206 0.000 1.092 129 L CA 1.023 55.695 54.840 -0.280 0.000 0.759 129 L CB -1.084 40.955 42.059 -0.032 0.000 0.903 129 L HN 0.309 nan 8.230 nan 0.000 0.435 130 A N -0.990 121.764 122.820 -0.109 0.000 1.898 130 A HA -0.166 4.155 4.320 0.001 0.000 0.216 130 A C 2.516 180.011 177.584 -0.149 0.000 1.181 130 A CA 1.861 53.840 52.037 -0.096 0.000 0.620 130 A CB -0.499 18.475 19.000 -0.044 0.000 0.819 130 A HN 0.316 nan 8.150 nan 0.000 0.442 131 S N -0.407 115.199 115.700 -0.157 0.000 2.356 131 S HA -0.135 4.335 4.470 0.001 0.000 0.223 131 S C 1.942 176.402 174.600 -0.232 0.000 1.032 131 S CA 1.518 59.623 58.200 -0.159 0.000 1.005 131 S CB -0.434 62.709 63.200 -0.095 0.000 0.867 131 S HN 0.354 nan 8.310 nan 0.000 0.449 132 V N 1.494 121.194 119.914 -0.357 0.000 2.343 132 V HA -0.160 3.961 4.120 0.001 0.000 0.247 132 V C 2.387 178.301 176.094 -0.300 0.000 1.051 132 V CA 1.937 64.021 62.300 -0.359 0.000 1.036 132 V CB -0.961 30.544 31.823 -0.529 0.000 0.654 132 V HN 0.411 nan 8.190 nan 0.000 0.451 133 S N -0.350 115.179 115.700 -0.285 0.000 2.368 133 S HA -0.204 4.266 4.470 0.001 0.000 0.225 133 S C 2.102 176.404 174.600 -0.497 0.000 1.030 133 S CA 1.902 59.874 58.200 -0.380 0.000 0.999 133 S CB -0.470 62.600 63.200 -0.218 0.000 0.844 133 S HN 0.668 nan 8.310 nan 0.000 0.459 134 T N 2.122 116.479 114.554 -0.329 0.000 2.759 134 T HA -0.074 4.277 4.350 0.001 0.000 0.269 134 T C 1.882 176.420 174.700 -0.271 0.000 1.042 134 T CA 1.230 63.160 62.100 -0.283 0.000 1.140 134 T CB -0.371 68.385 68.868 -0.185 0.000 0.864 134 T HN 0.191 nan 8.240 nan 0.000 0.455 135 V N 1.234 121.003 119.914 -0.241 0.000 2.427 135 V HA -0.034 4.087 4.120 0.001 0.000 0.248 135 V C 2.295 178.269 176.094 -0.199 0.000 1.051 135 V CA 1.309 63.499 62.300 -0.183 0.000 1.048 135 V CB -0.529 31.206 31.823 -0.147 0.000 0.666 135 V HN 0.465 nan 8.190 nan 0.000 0.456 136 L N -0.559 120.480 121.223 -0.306 0.000 2.418 136 L HA -0.015 4.326 4.340 0.001 0.000 0.218 136 L C 2.005 178.682 176.870 -0.322 0.000 1.125 136 L CA 1.058 55.717 54.840 -0.302 0.000 0.835 136 L CB -0.419 41.381 42.059 -0.432 0.000 0.953 136 L HN 0.301 nan 8.230 nan 0.000 0.454 137 T N -1.839 112.406 114.554 -0.516 0.000 3.054 137 T HA -0.002 4.349 4.350 0.001 0.000 0.255 137 T C 1.903 176.434 174.700 -0.281 0.000 1.035 137 T CA 0.711 62.416 62.100 -0.657 0.000 0.941 137 T CB 0.288 68.587 68.868 -0.948 0.000 1.026 137 T HN 0.403 nan 8.240 nan 0.000 0.533 138 S N 2.037 117.641 115.700 -0.159 0.000 2.423 138 S HA -0.021 4.450 4.470 0.001 0.000 0.231 138 S C 1.553 176.157 174.600 0.007 0.000 1.014 138 S CA 0.720 58.873 58.200 -0.078 0.000 0.965 138 S CB -0.300 62.853 63.200 -0.077 0.000 0.785 138 S HN 0.403 nan 8.310 nan 0.000 0.495 139 K N -0.141 120.293 120.400 0.057 0.000 2.410 139 K HA 0.261 4.582 4.320 0.001 0.000 0.200 139 K C 0.579 177.222 176.600 0.071 0.000 1.023 139 K CA -0.171 56.144 56.287 0.048 0.000 1.149 139 K CB -0.132 32.357 32.500 -0.019 0.000 0.859 139 K HN 0.460 nan 8.250 nan 0.000 0.514 140 Y N 1.833 122.076 120.300 -0.094 0.000 2.274 140 Y HA -0.221 4.330 4.550 0.001 0.000 0.290 140 Y C 1.148 177.040 175.900 -0.014 0.000 1.145 140 Y CA 0.660 58.722 58.100 -0.064 0.000 1.203 140 Y CB 0.278 38.703 38.460 -0.058 0.000 0.984 140 Y HN 0.154 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.578 120.500 0.130 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.150 56.100 0.083 0.000 0.921 141 R CB 0.000 30.348 30.300 0.080 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535