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 1s89_1_F DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPNDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 E N 1.330 121.543 120.200 0.021 0.000 2.452 2 E HA 0.475 4.825 4.350 0.000 0.000 0.261 2 E C -1.556 175.046 176.600 0.003 0.000 0.987 2 E CA 0.571 56.980 56.400 0.016 0.000 0.926 2 E CB 0.490 30.209 29.700 0.032 0.000 0.934 2 E HN 0.521 nan 8.360 nan 0.000 0.452 3 L N 2.720 123.944 121.223 0.002 0.000 2.408 3 L HA 0.492 4.833 4.340 0.000 0.000 0.268 3 L C 0.177 177.057 176.870 0.017 0.000 0.986 3 L CA -0.639 54.200 54.840 -0.003 0.000 0.820 3 L CB 2.167 44.218 42.059 -0.014 0.000 1.303 3 L HN 0.507 nan 8.230 nan 0.000 0.411 4 T N 0.254 114.827 114.554 0.033 0.000 2.718 4 T HA 0.634 4.984 4.350 0.000 0.000 0.267 4 T C -0.499 174.229 174.700 0.047 0.000 0.957 4 T CA -0.181 61.945 62.100 0.044 0.000 1.025 4 T CB 1.962 70.868 68.868 0.063 0.000 1.355 4 T HN 0.585 nan 8.240 nan 0.000 0.572 5 T N 1.223 115.806 114.554 0.049 0.000 2.908 5 T HA 0.715 5.065 4.350 0.000 0.000 0.290 5 T C -0.955 173.777 174.700 0.053 0.000 1.034 5 T CA -0.690 61.438 62.100 0.046 0.000 1.010 5 T CB 1.579 70.465 68.868 0.030 0.000 1.068 5 T HN 0.662 nan 8.240 nan 0.000 0.481 6 R N 0.460 120.991 120.500 0.051 0.000 2.698 6 R HA 0.600 4.940 4.340 0.000 0.000 0.275 6 R C -1.469 174.848 176.300 0.029 0.000 1.001 6 R CA -0.521 55.605 56.100 0.044 0.000 0.896 6 R CB 1.711 32.048 30.300 0.062 0.000 1.218 6 R HN 0.629 nan 8.270 nan 0.000 0.462 7 T N 4.734 119.299 114.554 0.018 0.000 2.756 7 T HA 0.349 4.699 4.350 0.000 0.000 0.290 7 T C -0.133 174.573 174.700 0.010 0.000 0.985 7 T CA -0.535 61.571 62.100 0.011 0.000 0.955 7 T CB 0.564 69.436 68.868 0.007 0.000 0.930 7 T HN 0.320 nan 8.240 nan 0.000 0.451 8 L N 6.905 128.133 121.223 0.007 0.000 2.361 8 L HA 0.287 4.627 4.340 0.000 0.000 0.278 8 L C -1.641 175.231 176.870 0.005 0.000 1.113 8 L CA -1.960 52.884 54.840 0.006 0.000 0.849 8 L CB 0.312 42.367 42.059 -0.007 0.000 1.155 8 L HN 0.321 nan 8.230 nan 0.000 0.452 9 P HA -0.026 nan 4.420 nan 0.000 0.269 9 P C 0.281 177.581 177.300 0.000 0.000 1.215 9 P CA -0.141 62.976 63.100 0.028 0.000 0.780 9 P CB 1.090 32.836 31.700 0.077 0.000 0.898 10 A N 3.542 126.364 122.820 0.003 0.000 1.908 10 A HA -0.186 4.134 4.320 0.000 0.000 0.218 10 A C 1.540 179.142 177.584 0.030 0.000 1.181 10 A CA 1.291 53.332 52.037 0.008 0.000 0.627 10 A CB -0.675 18.331 19.000 0.010 0.000 0.818 10 A HN 0.582 nan 8.150 nan 0.000 0.445 11 R N 1.123 121.626 120.500 0.006 0.000 2.205 11 R HA 0.218 4.558 4.340 0.000 0.000 0.342 11 R C -0.756 175.553 176.300 0.016 0.000 1.058 11 R CA -0.441 55.665 56.100 0.011 0.000 0.904 11 R CB 0.405 30.648 30.300 -0.096 0.000 1.089 11 R HN 0.151 nan 8.270 nan 0.000 0.471 12 K N 2.921 123.431 120.400 0.183 0.000 2.154 12 K HA 0.141 4.461 4.320 0.000 0.000 0.264 12 K C -0.612 175.938 176.600 -0.083 0.000 1.008 12 K CA -0.543 55.709 56.287 -0.058 0.000 0.937 12 K CB 0.964 33.270 32.500 -0.323 0.000 1.002 12 K HN 0.601 nan 8.250 nan 0.000 0.469 13 H N 1.250 120.364 119.070 0.074 0.000 2.690 13 H HA 0.341 4.897 4.556 0.000 0.000 0.289 13 H C -0.191 175.193 175.328 0.093 0.000 1.089 13 H CA -0.238 55.906 56.048 0.160 0.000 1.299 13 H CB 0.146 29.917 29.762 0.016 0.000 1.405 13 H HN 0.285 nan 8.280 nan 0.000 0.463 14 I N 2.162 122.899 120.570 0.277 0.000 2.392 14 I HA 0.480 4.650 4.170 0.000 0.000 0.295 14 I C 0.167 176.424 176.117 0.233 0.000 0.985 14 I CA -0.918 60.506 61.300 0.206 0.000 1.221 14 I CB 1.533 39.661 38.000 0.214 0.000 1.366 14 I HN 0.569 nan 8.210 nan 0.000 0.467 15 A N 7.768 130.657 122.820 0.114 0.000 2.288 15 A HA 0.799 5.119 4.320 0.000 0.000 0.320 15 A C -0.728 176.877 177.584 0.034 0.000 1.217 15 A CA -0.465 51.616 52.037 0.074 0.000 0.840 15 A CB 0.532 19.517 19.000 -0.025 0.000 1.179 15 A HN 0.692 nan 8.150 nan 0.000 0.504 16 L N 3.321 124.559 121.223 0.025 0.000 2.325 16 L HA 0.650 4.990 4.340 0.000 0.000 0.281 16 L C -1.004 175.815 176.870 -0.085 0.000 1.004 16 L CA -0.735 54.083 54.840 -0.037 0.000 0.823 16 L CB 1.740 43.806 42.059 0.011 0.000 1.236 16 L HN 0.427 nan 8.230 nan 0.000 0.415 17 V N 1.986 121.817 119.914 -0.139 0.000 2.808 17 V HA 0.884 5.004 4.120 0.000 0.000 0.308 17 V C -0.477 175.635 176.094 0.029 0.000 1.099 17 V CA -0.542 61.652 62.300 -0.177 0.000 0.920 17 V CB 1.879 33.331 31.823 -0.620 0.000 1.014 17 V HN 0.838 nan 8.190 nan 0.000 0.425 18 A N 2.323 125.211 122.820 0.114 0.000 2.520 18 A HA 0.759 5.079 4.320 0.000 0.000 0.298 18 A C -0.959 176.841 177.584 0.359 0.000 1.051 18 A CA -0.588 51.605 52.037 0.260 0.000 0.690 18 A CB 1.074 20.165 19.000 0.151 0.000 1.281 18 A HN 0.958 nan 8.150 nan 0.000 0.402 19 H N 0.485 119.765 119.070 0.351 0.000 2.607 19 H HA 0.084 4.640 4.556 0.000 0.000 0.367 19 H C 0.297 175.748 175.328 0.205 0.000 1.181 19 H CA -0.408 55.811 56.048 0.284 0.000 1.402 19 H CB 1.082 31.026 29.762 0.303 0.000 1.474 19 H HN 0.859 nan 8.280 nan 0.000 0.596 20 D N 0.633 121.196 120.400 0.272 0.000 2.157 20 D HA -0.194 4.446 4.640 0.000 0.000 0.191 20 D C 1.290 177.614 176.300 0.039 0.000 1.004 20 D CA 1.733 55.802 54.000 0.115 0.000 0.854 20 D CB -0.077 40.745 40.800 0.037 0.000 0.936 20 D HN 0.558 nan 8.370 nan 0.000 0.446 21 H N -2.050 117.093 119.070 0.122 0.000 2.556 21 H HA 0.213 4.769 4.556 0.000 0.000 0.268 21 H C 1.216 176.602 175.328 0.096 0.000 0.996 21 H CA 0.273 56.374 56.048 0.088 0.000 1.157 21 H CB 0.162 29.961 29.762 0.060 0.000 1.355 21 H HN 0.200 nan 8.280 nan 0.000 0.597 22 C N -0.751 118.687 119.300 0.230 0.000 3.228 22 C HA 0.131 4.591 4.460 0.000 0.000 0.290 22 C C 2.135 177.261 174.990 0.227 0.000 1.301 22 C CA -0.507 58.643 59.018 0.219 0.000 1.703 22 C CB 0.136 28.030 27.740 0.257 0.000 2.141 22 C HN 0.511 nan 8.230 nan 0.000 0.656 23 K N 1.429 121.933 120.400 0.173 0.000 2.044 23 K HA -0.244 4.076 4.320 0.000 0.000 0.210 23 K C 2.568 179.246 176.600 0.130 0.000 1.049 23 K CA 2.272 58.641 56.287 0.136 0.000 0.927 23 K CB -0.309 32.246 32.500 0.092 0.000 0.713 23 K HN 0.609 nan 8.250 nan 0.000 0.443 24 Q N 1.038 120.904 119.800 0.110 0.000 2.135 24 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 24 Q C 1.935 178.025 176.000 0.150 0.000 0.981 24 Q CA 2.034 57.899 55.803 0.104 0.000 0.856 24 Q CB -0.712 28.070 28.738 0.074 0.000 0.902 24 Q HN 0.389 nan 8.270 nan 0.000 0.425 25 M N -0.597 119.117 119.600 0.189 0.000 2.067 25 M HA -0.065 4.415 4.480 0.000 0.000 0.260 25 M C 2.416 178.953 176.300 0.394 0.000 1.069 25 M CA 1.749 57.205 55.300 0.260 0.000 1.117 25 M CB -0.285 32.460 32.600 0.242 0.000 1.334 25 M HN 0.493 nan 8.290 nan 0.000 0.407 26 L N 0.553 122.003 121.223 0.379 0.000 2.042 26 L HA -0.210 4.130 4.340 0.000 0.000 0.210 26 L C 2.350 179.372 176.870 0.254 0.000 1.076 26 L CA 1.824 56.788 54.840 0.206 0.000 0.749 26 L CB -0.551 41.472 42.059 -0.060 0.000 0.893 26 L HN 0.259 nan 8.230 nan 0.000 0.432 27 M N -0.958 118.755 119.600 0.189 0.000 2.065 27 M HA -0.209 4.271 4.480 0.000 0.000 0.259 27 M C 2.403 178.801 176.300 0.163 0.000 1.069 27 M CA 2.025 57.414 55.300 0.148 0.000 1.110 27 M CB -1.452 31.210 32.600 0.103 0.000 1.328 27 M HN 0.320 nan 8.290 nan 0.000 0.405 28 S N -0.415 115.391 115.700 0.177 0.000 2.353 28 S HA -0.215 4.255 4.470 0.000 0.000 0.222 28 S C 1.475 176.184 174.600 0.182 0.000 1.035 28 S CA 1.510 59.798 58.200 0.147 0.000 1.025 28 S CB -0.652 62.636 63.200 0.147 0.000 0.902 28 S HN 0.614 nan 8.310 nan 0.000 0.440 29 W N 2.372 123.752 121.300 0.134 0.000 2.318 29 W HA -0.220 4.440 4.660 0.000 0.000 0.313 29 W C 2.076 178.711 176.519 0.193 0.000 1.221 29 W CA 1.471 58.937 57.345 0.202 0.000 1.266 29 W CB -0.738 28.897 29.460 0.292 0.000 1.150 29 W HN 0.019 nan 8.180 nan 0.000 0.496 30 V N 0.829 120.925 119.914 0.304 0.000 2.287 30 V HA -0.335 3.785 4.120 0.000 0.000 0.248 30 V C 2.166 178.228 176.094 -0.052 0.000 1.053 30 V CA 2.474 64.832 62.300 0.097 0.000 1.027 30 V CB -0.991 30.941 31.823 0.182 0.000 0.646 30 V HN 0.230 nan 8.190 nan 0.000 0.447 31 E N -0.227 119.962 120.200 -0.019 0.000 2.085 31 E HA -0.242 4.108 4.350 0.000 0.000 0.194 31 E C 2.433 178.942 176.600 -0.152 0.000 0.994 31 E CA 1.239 57.603 56.400 -0.059 0.000 0.801 31 E CB -0.199 29.486 29.700 -0.024 0.000 0.743 31 E HN 0.506 nan 8.360 nan 0.000 0.453 32 R N -0.240 120.112 120.500 -0.246 0.000 2.193 32 R HA -0.064 4.276 4.340 0.000 0.000 0.229 32 R C 1.366 177.278 176.300 -0.646 0.000 1.110 32 R CA 0.915 56.752 56.100 -0.437 0.000 0.988 32 R CB 0.053 30.026 30.300 -0.546 0.000 0.871 32 R HN 0.285 nan 8.270 nan 0.000 0.458 33 H N -1.075 117.769 119.070 -0.378 0.000 2.784 33 H HA 0.093 4.649 4.556 0.000 0.000 0.273 33 H C 1.128 176.310 175.328 -0.244 0.000 1.112 33 H CA -0.153 55.663 56.048 -0.387 0.000 1.162 33 H CB 0.600 29.940 29.762 -0.704 0.000 1.586 33 H HN 0.287 nan 8.280 nan 0.000 0.548 34 Q N 1.496 121.235 119.800 -0.102 0.000 2.082 34 Q HA -0.151 4.189 4.340 0.000 0.000 0.211 34 Q C -0.872 175.116 176.000 -0.019 0.000 1.002 34 Q CA 2.018 57.793 55.803 -0.047 0.000 0.868 34 Q CB -0.402 28.308 28.738 -0.045 0.000 0.931 34 Q HN 0.315 nan 8.270 nan 0.000 0.414 35 P HA -0.183 nan 4.420 nan 0.000 0.216 35 P C 1.192 178.502 177.300 0.015 0.000 1.150 35 P CA 1.030 64.122 63.100 -0.012 0.000 0.843 35 P CB -0.096 31.590 31.700 -0.023 0.000 0.787 36 L N -1.269 119.974 121.223 0.034 0.000 2.095 36 L HA -0.024 4.316 4.340 0.000 0.000 0.204 36 L C 2.092 179.075 176.870 0.188 0.000 1.080 36 L CA 1.587 56.485 54.840 0.097 0.000 0.759 36 L CB -1.342 40.768 42.059 0.085 0.000 0.914 36 L HN -0.133 nan 8.230 nan 0.000 0.439 37 L N -0.515 120.791 121.223 0.139 0.000 2.131 37 L HA -0.186 4.154 4.340 0.000 0.000 0.210 37 L C 2.313 179.280 176.870 0.162 0.000 1.092 37 L CA 1.201 56.163 54.840 0.204 0.000 0.759 37 L CB -0.616 41.510 42.059 0.112 0.000 0.903 37 L HN 0.344 nan 8.230 nan 0.000 0.435 38 E N -0.262 119.982 120.200 0.073 0.000 2.401 38 E HA -0.202 4.148 4.350 0.000 0.000 0.199 38 E C 1.871 178.461 176.600 -0.017 0.000 1.023 38 E CA 0.497 56.911 56.400 0.024 0.000 0.859 38 E CB 0.048 29.749 29.700 0.002 0.000 0.780 38 E HN 0.492 nan 8.360 nan 0.000 0.523 39 Q N -0.263 119.508 119.800 -0.047 0.000 2.424 39 Q HA 0.047 4.387 4.340 0.000 0.000 0.204 39 Q C 0.591 176.345 176.000 -0.411 0.000 0.933 39 Q CA 0.738 56.408 55.803 -0.222 0.000 0.929 39 Q CB 0.303 28.871 28.738 -0.282 0.000 1.037 39 Q HN 0.425 nan 8.270 nan 0.000 0.511 40 H N -0.893 118.190 119.070 0.020 0.000 2.693 40 H HA 0.408 4.964 4.556 0.000 0.000 0.348 40 H C -0.356 174.956 175.328 -0.026 0.000 1.222 40 H CA -0.983 55.059 56.048 -0.012 0.000 1.270 40 H CB 1.543 31.330 29.762 0.043 0.000 1.798 40 H HN -0.237 nan 8.280 nan 0.000 0.592 41 V N 2.872 122.829 119.914 0.072 0.000 2.406 41 V HA 0.168 4.288 4.120 0.000 0.000 0.272 41 V C 0.367 176.537 176.094 0.128 0.000 1.043 41 V CA -0.418 61.899 62.300 0.028 0.000 0.915 41 V CB 0.480 32.312 31.823 0.015 0.000 0.988 41 V HN 0.303 nan 8.190 nan 0.000 0.466 42 L N 5.861 127.075 121.223 -0.016 0.000 2.317 42 L HA 0.624 4.964 4.340 0.000 0.000 0.281 42 L C -0.954 175.820 176.870 -0.160 0.000 1.024 42 L CA -0.498 54.365 54.840 0.039 0.000 0.810 42 L CB 1.214 43.296 42.059 0.039 0.000 1.240 42 L HN 0.515 nan 8.230 nan 0.000 0.427 43 Y N 1.277 121.604 120.300 0.045 0.000 2.576 43 Y HA 0.852 5.402 4.550 0.000 0.000 0.346 43 Y C 0.101 176.001 175.900 0.000 0.000 1.018 43 Y CA -0.820 57.293 58.100 0.021 0.000 1.050 43 Y CB 2.299 40.770 38.460 0.017 0.000 1.280 43 Y HN 0.648 nan 8.280 nan 0.000 0.474 44 A N -0.056 122.845 122.820 0.135 0.000 2.586 44 A HA 0.676 4.996 4.320 0.000 0.000 0.290 44 A C -0.861 176.736 177.584 0.021 0.000 1.086 44 A CA -0.740 51.327 52.037 0.050 0.000 0.665 44 A CB 0.474 19.493 19.000 0.031 0.000 1.279 44 A HN 0.704 nan 8.150 nan 0.000 0.423 45 T N -0.470 114.074 114.554 -0.017 0.000 2.904 45 T HA 0.481 4.831 4.350 0.000 0.000 0.290 45 T C 1.595 176.297 174.700 0.004 0.000 1.018 45 T CA 0.206 62.295 62.100 -0.018 0.000 1.075 45 T CB 1.067 69.908 68.868 -0.044 0.000 0.986 45 T HN 1.871 nan 8.240 nan 0.000 0.523 46 G N 1.889 110.694 108.800 0.008 0.000 2.766 46 G HA2 -0.333 3.627 3.960 0.000 0.000 0.222 46 G HA3 -0.333 3.627 3.960 0.000 0.000 0.222 46 G C 1.464 176.374 174.900 0.016 0.000 1.225 46 G CA 1.817 46.925 45.100 0.012 0.000 0.784 46 G HN 0.810 nan 8.290 nan 0.000 0.631 47 T N 0.534 115.102 114.554 0.023 0.000 2.622 47 T HA -0.150 4.200 4.350 0.000 0.000 0.266 47 T C 2.538 177.255 174.700 0.029 0.000 1.047 47 T CA 2.119 64.236 62.100 0.027 0.000 1.159 47 T CB -0.971 67.919 68.868 0.038 0.000 0.863 47 T HN 0.345 nan 8.240 nan 0.000 0.422 48 T N 1.339 115.913 114.554 0.033 0.000 2.635 48 T HA -0.123 4.227 4.350 0.000 0.000 0.267 48 T C 2.260 176.975 174.700 0.025 0.000 1.040 48 T CA 1.577 63.697 62.100 0.032 0.000 1.156 48 T CB -1.085 67.797 68.868 0.023 0.000 0.863 48 T HN 0.558 nan 8.240 nan 0.000 0.430 49 G N 1.829 110.640 108.800 0.018 0.000 2.440 49 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 49 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 49 G C 1.663 176.570 174.900 0.012 0.000 1.154 49 G CA 0.721 45.830 45.100 0.015 0.000 0.767 49 G HN 0.433 nan 8.290 nan 0.000 0.552 50 N N 0.324 119.031 118.700 0.012 0.000 2.142 50 N HA -0.001 4.739 4.740 0.000 0.000 0.186 50 N C 2.383 177.901 175.510 0.014 0.000 1.023 50 N CA 0.727 53.783 53.050 0.010 0.000 0.852 50 N CB -0.215 38.278 38.487 0.010 0.000 0.998 50 N HN 0.271 nan 8.380 nan 0.000 0.424 51 L N 1.087 122.322 121.223 0.020 0.000 2.042 51 L HA -0.148 4.192 4.340 0.000 0.000 0.210 51 L C 2.295 179.180 176.870 0.025 0.000 1.076 51 L CA 1.017 55.871 54.840 0.023 0.000 0.749 51 L CB -0.412 41.665 42.059 0.030 0.000 0.893 51 L HN 0.121 nan 8.230 nan 0.000 0.432 52 I N -0.382 120.205 120.570 0.029 0.000 2.202 52 I HA -0.281 3.889 4.170 0.000 0.000 0.242 52 I C 2.814 178.944 176.117 0.021 0.000 1.091 52 I CA 1.608 62.927 61.300 0.032 0.000 1.368 52 I CB -0.335 37.689 38.000 0.040 0.000 1.058 52 I HN 0.353 nan 8.210 nan 0.000 0.410 53 S N 0.973 116.681 115.700 0.013 0.000 2.383 53 S HA -0.154 4.316 4.470 0.000 0.000 0.227 53 S C 2.104 176.707 174.600 0.004 0.000 1.026 53 S CA 0.725 58.928 58.200 0.005 0.000 0.981 53 S CB -0.492 62.706 63.200 -0.002 0.000 0.818 53 S HN 0.370 nan 8.310 nan 0.000 0.472 54 R N 1.156 121.660 120.500 0.007 0.000 2.148 54 R HA 0.147 4.487 4.340 0.000 0.000 0.227 54 R C 2.444 178.748 176.300 0.007 0.000 1.103 54 R CA 1.187 57.291 56.100 0.006 0.000 0.983 54 R CB -0.442 29.862 30.300 0.007 0.000 0.874 54 R HN 0.612 nan 8.270 nan 0.000 0.451 55 A N -0.081 122.746 122.820 0.011 0.000 2.063 55 A HA -0.030 4.290 4.320 0.000 0.000 0.211 55 A C 1.890 179.478 177.584 0.007 0.000 1.177 55 A CA 1.134 53.177 52.037 0.011 0.000 0.759 55 A CB 0.137 19.148 19.000 0.018 0.000 0.857 55 A HN 0.381 nan 8.150 nan 0.000 0.468 56 T N -5.955 108.604 114.554 0.007 0.000 2.985 56 T HA 0.414 4.764 4.350 0.000 0.000 0.254 56 T C 1.421 176.120 174.700 -0.001 0.000 1.021 56 T CA 1.157 63.259 62.100 0.003 0.000 0.957 56 T CB 0.344 69.216 68.868 0.007 0.000 1.047 56 T HN 1.600 nan 8.240 nan 0.000 0.511 57 G N 1.849 110.649 108.800 -0.001 0.000 2.162 57 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 57 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 57 G C 0.083 174.979 174.900 -0.007 0.000 0.976 57 G CA 0.415 45.512 45.100 -0.005 0.000 0.655 57 G HN 0.587 nan 8.290 nan 0.000 0.533 58 M N 0.425 120.023 119.600 -0.003 0.000 2.243 58 M HA 0.116 4.596 4.480 0.000 0.000 0.341 58 M C 0.903 177.195 176.300 -0.014 0.000 1.130 58 M CA -0.030 55.267 55.300 -0.005 0.000 1.162 58 M CB 0.511 33.115 32.600 0.006 0.000 1.497 58 M HN 0.294 nan 8.290 nan 0.000 0.456 59 N N 2.175 120.861 118.700 -0.024 0.000 2.448 59 N HA 0.264 5.004 4.740 0.000 0.000 0.250 59 N C -1.724 173.750 175.510 -0.061 0.000 1.136 59 N CA -0.359 52.666 53.050 -0.041 0.000 0.953 59 N CB 0.529 38.987 38.487 -0.048 0.000 1.251 59 N HN 0.300 nan 8.380 nan 0.000 0.502 60 V N 3.525 123.405 119.914 -0.057 0.000 2.417 60 V HA 0.214 4.334 4.120 0.000 0.000 0.291 60 V C -0.077 175.955 176.094 -0.103 0.000 1.024 60 V CA -1.117 61.138 62.300 -0.075 0.000 0.861 60 V CB 1.442 33.249 31.823 -0.026 0.000 0.985 60 V HN 0.637 nan 8.190 nan 0.000 0.436 61 N N 4.134 122.716 118.700 -0.197 0.000 2.508 61 N HA 0.305 5.045 4.740 0.000 0.000 0.253 61 N C 0.132 175.611 175.510 -0.051 0.000 1.145 61 N CA 0.021 52.965 53.050 -0.177 0.000 0.973 61 N CB 1.503 39.753 38.487 -0.395 0.000 1.305 61 N HN 0.826 nan 8.380 nan 0.000 0.506 62 A N 3.689 126.497 122.820 -0.020 0.000 2.362 62 A HA 0.401 4.721 4.320 0.000 0.000 0.276 62 A C 0.808 178.404 177.584 0.021 0.000 1.153 62 A CA -0.392 51.650 52.037 0.009 0.000 0.813 62 A CB 0.574 19.575 19.000 0.002 0.000 1.081 62 A HN 0.463 nan 8.150 nan 0.000 0.507 63 M N 1.589 121.208 119.600 0.031 0.000 2.278 63 M HA 0.403 4.883 4.480 0.000 0.000 0.227 63 M C 0.505 176.811 176.300 0.011 0.000 1.138 63 M CA -0.393 54.922 55.300 0.024 0.000 1.014 63 M CB -0.359 32.254 32.600 0.022 0.000 1.289 63 M HN 0.552 nan 8.290 nan 0.000 0.567 64 L N 0.235 121.462 121.223 0.006 0.000 2.474 64 L HA 0.089 4.429 4.340 0.000 0.000 0.259 64 L C 0.966 177.839 176.870 0.005 0.000 1.232 64 L CA -0.105 54.738 54.840 0.005 0.000 0.821 64 L CB 0.421 42.482 42.059 0.003 0.000 1.108 64 L HN 0.685 nan 8.230 nan 0.000 0.495 65 S N 0.207 115.914 115.700 0.010 0.000 2.579 65 S HA 0.125 4.596 4.470 0.000 0.000 0.275 65 S C 1.219 175.829 174.600 0.017 0.000 1.345 65 S CA -0.001 58.209 58.200 0.016 0.000 1.031 65 S CB 1.285 64.499 63.200 0.022 0.000 0.892 65 S HN 0.735 nan 8.310 nan 0.000 0.529 66 G N 4.346 113.161 108.800 0.026 0.000 2.553 66 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 66 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 66 G C -1.100 173.825 174.900 0.042 0.000 1.195 66 G CA 1.038 46.158 45.100 0.034 0.000 0.779 66 G HN 0.665 nan 8.290 nan 0.000 0.577 67 P HA -0.026 nan 4.420 nan 0.000 0.221 67 P C 1.770 179.085 177.300 0.025 0.000 1.145 67 P CA 0.998 64.119 63.100 0.036 0.000 0.795 67 P CB 0.074 31.793 31.700 0.031 0.000 0.775 68 M N -2.678 116.935 119.600 0.020 0.000 2.495 68 M HA 0.333 4.813 4.480 0.000 0.000 0.237 68 M C 1.203 177.508 176.300 0.010 0.000 1.131 68 M CA 0.651 55.959 55.300 0.014 0.000 1.032 68 M CB -0.694 31.913 32.600 0.012 0.000 1.513 68 M HN 0.126 nan 8.290 nan 0.000 0.488 69 G N -0.769 108.036 108.800 0.009 0.000 2.227 69 G HA2 -0.160 3.800 3.960 0.000 0.000 0.168 69 G HA3 -0.160 3.800 3.960 0.000 0.000 0.168 69 G C 0.976 175.872 174.900 -0.008 0.000 1.006 69 G CA 0.041 45.142 45.100 0.002 0.000 0.684 69 G HN 0.474 nan 8.290 nan 0.000 0.489 70 G N 0.719 109.514 108.800 -0.009 0.000 2.422 70 G HA2 -0.068 3.892 3.960 0.000 0.000 0.218 70 G HA3 -0.068 3.892 3.960 0.000 0.000 0.218 70 G C 1.233 176.102 174.900 -0.051 0.000 1.146 70 G CA 1.770 46.856 45.100 -0.024 0.000 0.769 70 G HN 0.424 nan 8.290 nan 0.000 0.547 71 D N 0.495 120.864 120.400 -0.052 0.000 2.123 71 D HA -0.099 4.541 4.640 0.000 0.000 0.196 71 D C 2.641 178.907 176.300 -0.057 0.000 0.992 71 D CA 0.935 54.886 54.000 -0.081 0.000 0.833 71 D CB -0.216 40.566 40.800 -0.030 0.000 0.954 71 D HN 0.399 nan 8.370 nan 0.000 0.455 72 Q N 0.160 119.941 119.800 -0.031 0.000 2.167 72 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 72 Q C 2.210 178.185 176.000 -0.043 0.000 0.970 72 Q CA 0.718 56.505 55.803 -0.027 0.000 0.855 72 Q CB -0.039 28.691 28.738 -0.013 0.000 0.911 72 Q HN 0.436 nan 8.270 nan 0.000 0.438 73 Q N -0.137 119.637 119.800 -0.044 0.000 2.124 73 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 73 Q C 2.195 178.149 176.000 -0.076 0.000 0.977 73 Q CA 1.319 57.092 55.803 -0.050 0.000 0.850 73 Q CB 0.095 28.814 28.738 -0.032 0.000 0.901 73 Q HN 0.206 nan 8.270 nan 0.000 0.429 74 V N 0.187 120.051 119.914 -0.084 0.000 2.358 74 V HA -0.167 3.953 4.120 0.000 0.000 0.246 74 V C 2.224 178.249 176.094 -0.115 0.000 1.047 74 V CA 1.877 64.110 62.300 -0.112 0.000 1.035 74 V CB -1.142 30.604 31.823 -0.127 0.000 0.658 74 V HN 0.510 nan 8.190 nan 0.000 0.452 75 G N -0.077 108.673 108.800 -0.084 0.000 2.446 75 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 75 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 75 G C 1.781 176.622 174.900 -0.097 0.000 1.168 75 G CA 1.170 46.233 45.100 -0.062 0.000 0.771 75 G HN 0.604 nan 8.290 nan 0.000 0.551 76 A N 0.529 123.288 122.820 -0.102 0.000 1.902 76 A HA 0.076 4.396 4.320 0.000 0.000 0.217 76 A C 2.453 179.915 177.584 -0.202 0.000 1.181 76 A CA 1.361 53.319 52.037 -0.132 0.000 0.623 76 A CB -0.412 18.528 19.000 -0.100 0.000 0.818 76 A HN 0.365 nan 8.150 nan 0.000 0.443 77 L N -0.642 120.462 121.223 -0.200 0.000 2.083 77 L HA -0.166 4.174 4.340 0.000 0.000 0.209 77 L C 2.447 179.125 176.870 -0.320 0.000 1.083 77 L CA 1.083 55.769 54.840 -0.257 0.000 0.752 77 L CB -0.497 41.401 42.059 -0.268 0.000 0.899 77 L HN 0.392 nan 8.230 nan 0.000 0.433 78 I N -0.361 120.037 120.570 -0.287 0.000 2.202 78 I HA -0.268 3.902 4.170 0.000 0.000 0.242 78 I C 2.801 178.560 176.117 -0.597 0.000 1.091 78 I CA 1.556 62.668 61.300 -0.312 0.000 1.368 78 I CB -0.343 37.563 38.000 -0.157 0.000 1.058 78 I HN 0.336 nan 8.210 nan 0.000 0.410 79 S N 0.377 115.702 115.700 -0.626 0.000 2.419 79 S HA -0.184 4.286 4.470 0.000 0.000 0.233 79 S C 1.600 175.539 174.600 -1.101 0.000 1.016 79 S CA 1.110 58.646 58.200 -1.106 0.000 0.974 79 S CB -0.465 62.516 63.200 -0.365 0.000 0.786 79 S HN 0.507 nan 8.310 nan 0.000 0.492 80 E N 0.771 120.583 120.200 -0.647 0.000 2.489 80 E HA 0.287 4.637 4.350 0.000 0.000 0.193 80 E C 1.042 177.361 176.600 -0.469 0.000 1.057 80 E CA 0.131 56.234 56.400 -0.494 0.000 0.866 80 E CB -0.186 29.320 29.700 -0.323 0.000 0.916 80 E HN 0.710 nan 8.360 nan 0.000 0.500 81 G N 2.042 110.514 108.800 -0.547 0.000 2.176 81 G HA2 -0.344 3.616 3.960 0.000 0.000 0.252 81 G HA3 -0.344 3.616 3.960 0.000 0.000 0.252 81 G C 0.675 175.380 174.900 -0.325 0.000 1.024 81 G CA 0.665 45.531 45.100 -0.389 0.000 0.755 81 G HN 0.267 nan 8.290 nan 0.000 0.507 82 K N -1.016 119.165 120.400 -0.366 0.000 2.354 82 K HA 0.334 4.654 4.320 0.000 0.000 0.194 82 K C 0.651 176.957 176.600 -0.490 0.000 1.038 82 K CA 0.076 56.099 56.287 -0.441 0.000 1.052 82 K CB 0.748 33.013 32.500 -0.391 0.000 0.861 82 K HN 0.342 nan 8.250 nan 0.000 0.535 83 I N 1.650 122.010 120.570 -0.350 0.000 2.406 83 I HA 0.094 4.264 4.170 0.000 0.000 0.290 83 I C 0.036 176.081 176.117 -0.121 0.000 0.999 83 I CA -0.141 61.007 61.300 -0.254 0.000 1.124 83 I CB 1.720 39.570 38.000 -0.250 0.000 1.289 83 I HN 0.018 nan 8.210 nan 0.000 0.441 84 D N 4.398 124.785 120.400 -0.022 0.000 2.388 84 D HA 0.132 4.772 4.640 0.000 0.000 0.208 84 D C 0.276 176.586 176.300 0.017 0.000 1.035 84 D CA 0.825 54.827 54.000 0.005 0.000 0.875 84 D CB 1.604 42.425 40.800 0.035 0.000 0.984 84 D HN 0.170 nan 8.370 nan 0.000 0.508 85 V N 1.325 121.259 119.914 0.033 0.000 2.888 85 V HA 0.377 4.497 4.120 0.000 0.000 0.309 85 V C -1.286 174.850 176.094 0.068 0.000 1.114 85 V CA -0.971 61.374 62.300 0.075 0.000 0.940 85 V CB 3.104 35.007 31.823 0.132 0.000 1.021 85 V HN -0.080 nan 8.190 nan 0.000 0.426 86 L N 5.392 126.661 121.223 0.078 0.000 2.372 86 L HA 0.664 5.004 4.340 0.000 0.000 0.274 86 L C -1.123 175.792 176.870 0.076 0.000 0.988 86 L CA -0.072 54.808 54.840 0.067 0.000 0.833 86 L CB 1.456 43.560 42.059 0.076 0.000 1.236 86 L HN 0.471 nan 8.230 nan 0.000 0.410 87 I N 6.384 126.967 120.570 0.022 0.000 2.359 87 I HA 0.295 4.465 4.170 0.000 0.000 0.284 87 I C -0.867 175.248 176.117 -0.003 0.000 1.018 87 I CA -0.102 61.152 61.300 -0.078 0.000 1.173 87 I CB 0.609 38.419 38.000 -0.317 0.000 1.326 87 I HN 0.615 nan 8.210 nan 0.000 0.462 88 F N 6.855 126.791 119.950 -0.022 0.000 2.646 88 F HA 0.446 4.973 4.527 0.000 0.000 0.364 88 F C -0.724 175.249 175.800 0.288 0.000 1.137 88 F CA -0.751 57.278 58.000 0.049 0.000 1.085 88 F CB 0.882 39.924 39.000 0.070 0.000 1.331 88 F HN 0.243 nan 8.300 nan 0.000 0.472 89 F N 7.004 127.088 119.950 0.224 0.000 2.566 89 F HA 0.078 4.605 4.527 0.000 0.000 0.349 89 F C 0.449 176.180 175.800 -0.115 0.000 1.245 89 F CA -0.869 57.105 58.000 -0.044 0.000 1.169 89 F CB 0.139 39.113 39.000 -0.043 0.000 1.470 89 F HN 0.442 nan 8.300 nan 0.000 0.634 90 W N 2.411 123.460 121.300 -0.419 0.000 2.253 90 W HA 0.283 4.943 4.660 0.000 0.000 0.348 90 W C -0.587 175.840 176.519 -0.153 0.000 1.229 90 W CA -0.981 55.948 57.345 -0.694 0.000 1.335 90 W CB 0.341 29.124 29.460 -1.128 0.000 1.165 90 W HN 0.228 nan 8.180 nan 0.000 0.631 91 D N 3.047 123.635 120.400 0.313 0.000 2.380 91 D HA 0.182 4.822 4.640 0.000 0.000 0.230 91 D C -1.341 174.941 176.300 -0.030 0.000 1.154 91 D CA -2.383 51.684 54.000 0.111 0.000 0.859 91 D CB 1.356 42.324 40.800 0.279 0.000 1.045 91 D HN 0.086 nan 8.370 nan 0.000 0.495 92 P HA 0.088 nan 4.420 nan 0.000 0.253 92 P C 0.734 177.957 177.300 -0.128 0.000 1.260 92 P CA 0.175 63.033 63.100 -0.403 0.000 0.800 92 P CB 0.448 31.724 31.700 -0.706 0.000 1.162 93 L N -1.912 119.251 121.223 -0.099 0.000 3.039 93 L HA 0.313 4.653 4.340 0.000 0.000 0.269 93 L C 0.260 177.084 176.870 -0.077 0.000 1.169 93 L CA 0.062 54.853 54.840 -0.081 0.000 0.986 93 L CB 0.172 42.166 42.059 -0.107 0.000 1.377 93 L HN -0.124 nan 8.230 nan 0.000 0.575 94 N N -0.456 118.206 118.700 -0.062 0.000 2.265 94 N HA 0.423 5.163 4.740 0.000 0.000 0.300 94 N C 0.711 176.217 175.510 -0.006 0.000 1.148 94 N CA 0.272 53.272 53.050 -0.083 0.000 0.772 94 N CB 2.083 40.435 38.487 -0.225 0.000 1.434 94 N HN -0.091 nan 8.380 nan 0.000 0.481 95 A N 1.580 124.392 122.820 -0.014 0.000 1.879 95 A HA -0.162 4.158 4.320 0.000 0.000 0.222 95 A C 0.657 178.251 177.584 0.017 0.000 1.368 95 A CA 2.610 54.651 52.037 0.008 0.000 0.707 95 A CB -1.345 17.654 19.000 -0.002 0.000 0.846 95 A HN 1.612 nan 8.150 nan 0.000 0.468 96 V N -5.117 114.788 119.914 -0.016 0.000 3.550 96 V HA -0.153 3.967 4.120 0.000 0.000 0.505 96 V C -0.901 175.184 176.094 -0.016 0.000 0.682 96 V CA 0.237 62.502 62.300 -0.059 0.000 2.053 96 V CB -1.591 30.158 31.823 -0.125 0.000 2.480 96 V HN 0.671 nan 8.190 nan 0.000 0.509 97 P HA -0.057 nan 4.420 nan 0.000 0.215 97 P C 0.888 178.200 177.300 0.020 0.000 1.157 97 P CA 1.657 64.760 63.100 0.005 0.000 0.856 97 P CB -0.190 31.514 31.700 0.005 0.000 0.786 98 N N 0.618 119.337 118.700 0.032 0.000 2.542 98 N HA -0.081 4.659 4.740 0.000 0.000 0.234 98 N C 0.766 176.325 175.510 0.082 0.000 1.257 98 N CA 0.161 53.247 53.050 0.060 0.000 0.883 98 N CB -0.818 37.720 38.487 0.085 0.000 1.197 98 N HN 0.114 nan 8.380 nan 0.000 0.488 99 D N 2.120 122.554 120.400 0.056 0.000 2.106 99 D HA -0.125 4.515 4.640 0.000 0.000 0.191 99 D C -0.678 175.631 176.300 0.015 0.000 0.997 99 D CA 1.250 55.276 54.000 0.044 0.000 0.834 99 D CB -0.355 40.459 40.800 0.022 0.000 0.956 99 D HN 0.232 nan 8.370 nan 0.000 0.448 100 P HA -0.111 nan 4.420 nan 0.000 0.216 100 P C 0.578 177.884 177.300 0.011 0.000 1.150 100 P CA 1.489 64.589 63.100 0.001 0.000 0.837 100 P CB -0.074 31.628 31.700 0.005 0.000 0.786 101 D N -0.257 120.165 120.400 0.037 0.000 2.144 101 D HA -0.105 4.535 4.640 0.000 0.000 0.199 101 D C 2.072 178.419 176.300 0.078 0.000 0.984 101 D CA 0.767 54.798 54.000 0.051 0.000 0.834 101 D CB -0.836 40.003 40.800 0.065 0.000 0.955 101 D HN 0.007 nan 8.370 nan 0.000 0.465 102 V N 0.464 120.441 119.914 0.104 0.000 2.270 102 V HA -0.227 3.893 4.120 0.000 0.000 0.245 102 V C 2.152 178.223 176.094 -0.038 0.000 1.043 102 V CA 1.530 63.905 62.300 0.126 0.000 1.014 102 V CB -0.323 31.541 31.823 0.068 0.000 0.645 102 V HN 0.041 nan 8.190 nan 0.000 0.447 103 K N 0.691 121.029 120.400 -0.104 0.000 2.097 103 K HA -0.029 4.291 4.320 0.000 0.000 0.206 103 K C 2.166 178.729 176.600 -0.062 0.000 1.049 103 K CA 1.500 57.706 56.287 -0.135 0.000 0.933 103 K CB -0.897 31.532 32.500 -0.117 0.000 0.717 103 K HN 0.466 nan 8.250 nan 0.000 0.442 104 A N 0.387 123.194 122.820 -0.021 0.000 1.930 104 A HA -0.113 4.207 4.320 0.000 0.000 0.217 104 A C 2.062 179.656 177.584 0.016 0.000 1.175 104 A CA 1.227 53.263 52.037 -0.002 0.000 0.627 104 A CB -0.531 18.474 19.000 0.008 0.000 0.815 104 A HN 0.243 nan 8.150 nan 0.000 0.443 105 L N -0.233 121.012 121.223 0.036 0.000 2.027 105 L HA -0.050 4.290 4.340 0.000 0.000 0.206 105 L C 2.241 179.152 176.870 0.067 0.000 1.074 105 L CA 1.658 56.533 54.840 0.058 0.000 0.745 105 L CB -0.517 41.601 42.059 0.099 0.000 0.898 105 L HN 0.387 nan 8.230 nan 0.000 0.433 106 L N -0.801 120.449 121.223 0.044 0.000 2.141 106 L HA -0.176 4.164 4.340 0.000 0.000 0.209 106 L C 2.768 179.638 176.870 0.001 0.000 1.094 106 L CA 1.209 56.056 54.840 0.011 0.000 0.763 106 L CB -0.539 41.458 42.059 -0.103 0.000 0.908 106 L HN 0.323 nan 8.230 nan 0.000 0.437 107 R N 0.633 121.126 120.500 -0.013 0.000 2.073 107 R HA -0.169 4.172 4.340 0.000 0.000 0.234 107 R C 2.329 178.635 176.300 0.010 0.000 1.134 107 R CA 1.450 57.541 56.100 -0.015 0.000 0.952 107 R CB -0.193 30.094 30.300 -0.022 0.000 0.850 107 R HN 0.307 nan 8.270 nan 0.000 0.433 108 L N 0.074 121.329 121.223 0.053 0.000 2.093 108 L HA -0.103 4.237 4.340 0.000 0.000 0.208 108 L C 2.632 179.612 176.870 0.185 0.000 1.085 108 L CA 1.136 56.059 54.840 0.139 0.000 0.755 108 L CB -0.462 41.699 42.059 0.171 0.000 0.904 108 L HN 0.344 nan 8.230 nan 0.000 0.435 109 A N -0.607 122.284 122.820 0.118 0.000 1.972 109 A HA -0.169 4.151 4.320 0.000 0.000 0.219 109 A C 2.319 179.958 177.584 0.092 0.000 1.169 109 A CA 2.150 54.257 52.037 0.116 0.000 0.635 109 A CB -0.675 18.381 19.000 0.092 0.000 0.810 109 A HN 0.373 nan 8.150 nan 0.000 0.446 110 T N -0.477 114.104 114.554 0.046 0.000 2.732 110 T HA -0.087 4.263 4.350 0.000 0.000 0.261 110 T C 1.918 176.598 174.700 -0.032 0.000 1.040 110 T CA 1.449 63.553 62.100 0.007 0.000 1.145 110 T CB -0.472 68.387 68.868 -0.016 0.000 0.866 110 T HN 0.135 nan 8.240 nan 0.000 0.427 111 V N 0.012 119.876 119.914 -0.082 0.000 2.282 111 V HA -0.198 3.922 4.120 0.000 0.000 0.249 111 V C 1.851 177.737 176.094 -0.347 0.000 1.057 111 V CA 1.536 63.683 62.300 -0.255 0.000 1.032 111 V CB -0.682 30.924 31.823 -0.362 0.000 0.645 111 V HN 0.637 nan 8.190 nan 0.000 0.447 112 W N -0.448 120.825 121.300 -0.045 0.000 3.292 112 W HA 0.250 4.910 4.660 0.000 0.000 0.263 112 W C 1.140 177.641 176.519 -0.029 0.000 1.318 112 W CA 0.243 57.562 57.345 -0.044 0.000 1.663 112 W CB -0.699 28.727 29.460 -0.056 0.000 1.114 112 W HN 0.404 nan 8.180 nan 0.000 0.706 113 N N 1.659 120.423 118.700 0.107 0.000 2.667 113 N HA -0.223 4.517 4.740 0.000 0.000 0.263 113 N C -0.690 174.879 175.510 0.098 0.000 1.038 113 N CA 1.084 54.180 53.050 0.076 0.000 0.749 113 N CB -1.223 37.290 38.487 0.043 0.000 0.892 113 N HN 0.390 nan 8.380 nan 0.000 0.546 114 I N -2.713 117.918 120.570 0.102 0.000 2.693 114 I HA 0.736 4.906 4.170 0.000 0.000 0.303 114 I C -2.176 173.990 176.117 0.083 0.000 1.025 114 I CA -2.687 58.664 61.300 0.086 0.000 1.086 114 I CB 1.938 39.984 38.000 0.076 0.000 1.268 114 I HN -0.140 nan 8.210 nan 0.000 0.440 115 P HA 0.132 nan 4.420 nan 0.000 0.261 115 P C -0.993 176.370 177.300 0.104 0.000 1.183 115 P CA 0.096 63.260 63.100 0.106 0.000 0.761 115 P CB 0.603 32.389 31.700 0.144 0.000 0.785 116 V N 2.791 122.762 119.914 0.096 0.000 2.638 116 V HA 0.741 4.861 4.120 0.000 0.000 0.306 116 V C -0.160 175.991 176.094 0.094 0.000 1.052 116 V CA -0.865 61.494 62.300 0.099 0.000 0.885 116 V CB 1.965 33.845 31.823 0.095 0.000 0.999 116 V HN 0.587 nan 8.190 nan 0.000 0.424 117 A N 2.257 125.141 122.820 0.106 0.000 2.343 117 A HA 0.746 5.066 4.320 0.000 0.000 0.316 117 A C 0.432 178.124 177.584 0.179 0.000 1.104 117 A CA 0.103 52.201 52.037 0.101 0.000 0.768 117 A CB 1.659 20.697 19.000 0.063 0.000 1.213 117 A HN 1.071 nan 8.150 nan 0.000 0.456 118 T N -1.310 113.314 114.554 0.116 0.000 3.084 118 T HA 0.328 4.678 4.350 0.000 0.000 0.270 118 T C 0.061 174.646 174.700 -0.191 0.000 1.008 118 T CA 0.198 62.367 62.100 0.116 0.000 0.900 118 T CB -0.791 68.199 68.868 0.204 0.000 1.084 118 T HN 0.928 nan 8.240 nan 0.000 0.538 119 N N -1.227 117.278 118.700 -0.326 0.000 2.823 119 N HA 0.338 5.078 4.740 0.000 0.000 0.251 119 N C 0.390 175.498 175.510 -0.669 0.000 1.392 119 N CA -0.811 51.806 53.050 -0.721 0.000 0.864 119 N CB 1.057 39.282 38.487 -0.436 0.000 1.481 119 N HN -0.189 nan 8.380 nan 0.000 0.508 120 V N 0.243 119.722 119.914 -0.724 0.000 2.287 120 V HA -0.211 3.909 4.120 0.000 0.000 0.248 120 V C 2.489 178.566 176.094 -0.028 0.000 1.053 120 V CA 2.776 64.897 62.300 -0.298 0.000 1.027 120 V CB -1.378 30.378 31.823 -0.112 0.000 0.646 120 V HN 0.877 nan 8.190 nan 0.000 0.447 121 A N -0.234 122.569 122.820 -0.029 0.000 1.892 121 A HA -0.288 4.032 4.320 0.000 0.000 0.218 121 A C 2.395 180.086 177.584 0.178 0.000 1.188 121 A CA 2.842 54.945 52.037 0.110 0.000 0.631 121 A CB -1.100 17.911 19.000 0.017 0.000 0.822 121 A HN 0.523 nan 8.150 nan 0.000 0.447 122 T N 0.033 114.596 114.554 0.016 0.000 2.821 122 T HA 0.081 4.431 4.350 0.000 0.000 0.267 122 T C 2.209 176.975 174.700 0.111 0.000 1.046 122 T CA 1.357 63.474 62.100 0.028 0.000 1.139 122 T CB -0.422 68.425 68.868 -0.035 0.000 0.871 122 T HN 0.614 nan 8.240 nan 0.000 0.454 123 A N 1.985 124.832 122.820 0.045 0.000 1.902 123 A HA -0.166 4.154 4.320 0.000 0.000 0.217 123 A C 2.122 179.851 177.584 0.240 0.000 1.181 123 A CA 1.717 53.747 52.037 -0.012 0.000 0.623 123 A CB -0.594 18.121 19.000 -0.475 0.000 0.818 123 A HN 0.322 nan 8.150 nan 0.000 0.443 124 D N -0.929 119.677 120.400 0.344 0.000 2.097 124 D HA -0.089 4.551 4.640 0.000 0.000 0.197 124 D C 1.605 177.995 176.300 0.149 0.000 0.984 124 D CA 1.037 55.217 54.000 0.300 0.000 0.826 124 D CB -0.460 40.521 40.800 0.303 0.000 0.973 124 D HN 0.425 nan 8.370 nan 0.000 0.460 125 F N 0.958 120.938 119.950 0.050 0.000 2.161 125 F HA -0.098 4.429 4.527 0.000 0.000 0.300 125 F C 2.403 178.213 175.800 0.015 0.000 1.089 125 F CA 0.663 58.680 58.000 0.028 0.000 1.282 125 F CB -0.355 38.662 39.000 0.029 0.000 1.010 125 F HN -0.036 nan 8.300 nan 0.000 0.485 126 I N -0.573 120.119 120.570 0.202 0.000 2.163 126 I HA -0.278 3.892 4.170 0.000 0.000 0.240 126 I C 2.463 178.530 176.117 -0.084 0.000 1.081 126 I CA 1.345 62.720 61.300 0.125 0.000 1.353 126 I CB -0.385 37.698 38.000 0.138 0.000 1.054 126 I HN 0.057 nan 8.210 nan 0.000 0.407 127 I N 0.345 120.727 120.570 -0.314 0.000 2.676 127 I HA -0.263 3.907 4.170 0.000 0.000 0.259 127 I C 1.988 177.840 176.117 -0.441 0.000 1.194 127 I CA 1.337 62.140 61.300 -0.827 0.000 1.473 127 I CB -0.005 37.568 38.000 -0.712 0.000 1.096 127 I HN 0.317 nan 8.210 nan 0.000 0.443 128 Q N -0.372 119.305 119.800 -0.204 0.000 2.360 128 Q HA 0.098 4.438 4.340 0.000 0.000 0.202 128 Q C 0.847 176.815 176.000 -0.055 0.000 0.915 128 Q CA -0.169 55.562 55.803 -0.120 0.000 0.943 128 Q CB 0.390 29.047 28.738 -0.134 0.000 1.064 128 Q HN 0.274 nan 8.270 nan 0.000 0.511 129 S N 1.746 117.448 115.700 0.003 0.000 2.562 129 S HA 0.054 4.524 4.470 0.000 0.000 0.281 129 S C -1.284 173.347 174.600 0.051 0.000 1.333 129 S CA -1.373 56.860 58.200 0.055 0.000 1.052 129 S CB 0.714 63.999 63.200 0.143 0.000 0.884 129 S HN 0.128 nan 8.310 nan 0.000 0.506 130 P HA -0.138 nan 4.420 nan 0.000 0.218 130 P C 0.368 177.590 177.300 -0.131 0.000 1.148 130 P CA 1.398 64.404 63.100 -0.156 0.000 0.822 130 P CB -0.086 31.414 31.700 -0.333 0.000 0.784 131 H N -2.476 116.670 119.070 0.126 0.000 2.517 131 H HA 0.159 4.715 4.556 0.000 0.000 0.282 131 H C 1.378 176.779 175.328 0.123 0.000 1.023 131 H CA -0.459 55.653 56.048 0.107 0.000 1.169 131 H CB -0.710 29.097 29.762 0.076 0.000 1.454 131 H HN 0.114 nan 8.280 nan 0.000 0.556 132 F N 2.066 122.089 119.950 0.122 0.000 2.269 132 F HA -0.129 4.398 4.527 0.000 0.000 0.301 132 F C 1.158 177.029 175.800 0.117 0.000 1.082 132 F CA 1.044 59.095 58.000 0.085 0.000 1.360 132 F CB 0.271 39.298 39.000 0.044 0.000 1.041 132 F HN 0.044 nan 8.300 nan 0.000 0.512 133 N N 0.212 119.023 118.700 0.185 0.000 2.238 133 N HA 0.054 4.794 4.740 0.000 0.000 0.222 133 N C -0.727 174.843 175.510 0.101 0.000 1.133 133 N CA 0.177 53.326 53.050 0.165 0.000 0.854 133 N CB 0.140 38.752 38.487 0.208 0.000 1.041 133 N HN 0.270 nan 8.380 nan 0.000 0.510 134 D N 0.209 120.665 120.400 0.094 0.000 2.414 134 D HA 0.412 5.052 4.640 0.000 0.000 0.241 134 D C -0.182 176.129 176.300 0.018 0.000 1.008 134 D CA -0.573 53.473 54.000 0.076 0.000 1.001 134 D CB 1.799 42.682 40.800 0.139 0.000 1.277 134 D HN -0.040 nan 8.370 nan 0.000 0.538 135 A N 0.377 123.197 122.820 0.001 0.000 2.366 135 A HA 0.475 4.795 4.320 0.000 0.000 0.272 135 A C -0.355 177.205 177.584 -0.040 0.000 1.135 135 A CA -0.346 51.682 52.037 -0.015 0.000 0.804 135 A CB 0.618 19.612 19.000 -0.009 0.000 1.064 135 A HN 0.266 nan 8.150 nan 0.000 0.499 136 V N 3.426 123.320 119.914 -0.033 0.000 2.686 136 V HA 0.403 4.523 4.120 0.000 0.000 0.306 136 V C -1.385 174.698 176.094 -0.019 0.000 1.065 136 V CA -0.927 61.346 62.300 -0.045 0.000 0.894 136 V CB 1.987 33.792 31.823 -0.030 0.000 1.004 136 V HN 0.914 nan 8.190 nan 0.000 0.424 137 D N 6.563 126.950 120.400 -0.021 0.000 2.308 137 D HA 0.460 5.100 4.640 0.000 0.000 0.251 137 D C 0.013 176.319 176.300 0.010 0.000 1.127 137 D CA 0.454 54.453 54.000 -0.002 0.000 0.876 137 D CB 1.587 42.384 40.800 -0.005 0.000 1.176 137 D HN 0.749 nan 8.370 nan 0.000 0.446 138 I N -1.727 118.857 120.570 0.025 0.000 2.785 138 I HA 0.475 4.645 4.170 0.000 0.000 0.302 138 I C -0.837 175.305 176.117 0.041 0.000 1.069 138 I CA -1.182 60.139 61.300 0.035 0.000 1.045 138 I CB 1.758 39.787 38.000 0.049 0.000 1.236 138 I HN 0.002 nan 8.210 nan 0.000 0.429 139 L N 5.297 126.540 121.223 0.034 0.000 2.312 139 L HA 0.620 4.960 4.340 0.000 0.000 0.281 139 L C -0.244 176.646 176.870 0.034 0.000 1.070 139 L CA -0.627 54.230 54.840 0.028 0.000 0.805 139 L CB 1.426 43.491 42.059 0.010 0.000 1.174 139 L HN 0.633 nan 8.230 nan 0.000 0.434 140 I N 0.890 121.485 120.570 0.042 0.000 2.969 140 I HA 0.616 4.786 4.170 0.000 0.000 0.307 140 I C -2.697 173.395 176.117 -0.042 0.000 1.149 140 I CA -2.615 58.705 61.300 0.034 0.000 1.008 140 I CB 2.358 40.496 38.000 0.229 0.000 1.232 140 I HN 0.264 nan 8.210 nan 0.000 0.435 141 P HA 0.014 nan 4.420 nan 0.000 0.268 141 P C -1.064 176.212 177.300 -0.039 0.000 1.205 141 P CA 0.277 63.246 63.100 -0.217 0.000 0.771 141 P CB 0.607 32.019 31.700 -0.480 0.000 0.858 142 D N 1.973 122.390 120.400 0.027 0.000 2.468 142 D HA 0.016 4.656 4.640 0.000 0.000 0.218 142 D C 1.008 177.410 176.300 0.171 0.000 1.155 142 D CA -0.504 53.562 54.000 0.111 0.000 0.924 142 D CB -0.467 40.377 40.800 0.074 0.000 1.029 142 D HN 0.229 nan 8.370 nan 0.000 0.515 143 Y N 3.150 123.528 120.300 0.130 0.000 2.114 143 Y HA -0.320 4.230 4.550 0.000 0.000 0.282 143 Y C 1.846 177.869 175.900 0.206 0.000 1.165 143 Y CA 1.818 60.036 58.100 0.196 0.000 1.148 143 Y CB 0.026 38.628 38.460 0.238 0.000 0.972 143 Y HN 0.435 nan 8.280 nan 0.000 0.504 144 Q N -0.078 119.771 119.800 0.080 0.000 1.985 144 Q HA -0.296 4.044 4.340 0.000 0.000 0.207 144 Q C 2.667 178.621 176.000 -0.076 0.000 0.996 144 Q CA 2.787 58.575 55.803 -0.024 0.000 0.851 144 Q CB -1.109 27.657 28.738 0.046 0.000 0.921 144 Q HN 0.628 nan 8.270 nan 0.000 0.418 145 R N 0.295 120.789 120.500 -0.010 0.000 2.152 145 R HA -0.180 4.160 4.340 0.000 0.000 0.232 145 R C 1.961 178.239 176.300 -0.038 0.000 1.117 145 R CA 1.727 57.816 56.100 -0.020 0.000 0.981 145 R CB -1.681 28.627 30.300 0.012 0.000 0.870 145 R HN 0.479 nan 8.270 nan 0.000 0.451 146 Y N 0.278 120.485 120.300 -0.154 0.000 2.133 146 Y HA -0.040 4.510 4.550 0.000 0.000 0.287 146 Y C 2.111 177.870 175.900 -0.235 0.000 1.134 146 Y CA 1.705 59.702 58.100 -0.171 0.000 1.133 146 Y CB -0.452 37.917 38.460 -0.152 0.000 0.987 146 Y HN 0.174 nan 8.280 nan 0.000 0.502 147 L N 0.825 121.762 121.223 -0.476 0.000 2.056 147 L HA -0.033 4.307 4.340 0.000 0.000 0.207 147 L C 2.461 179.140 176.870 -0.318 0.000 1.078 147 L CA 2.118 56.659 54.840 -0.498 0.000 0.749 147 L CB -1.344 40.387 42.059 -0.546 0.000 0.901 147 L HN 0.300 nan 8.230 nan 0.000 0.433 148 A N -1.054 121.629 122.820 -0.229 0.000 1.940 148 A HA -0.284 4.036 4.320 0.000 0.000 0.219 148 A C 2.200 179.692 177.584 -0.153 0.000 1.176 148 A CA 1.995 53.943 52.037 -0.148 0.000 0.631 148 A CB -0.886 18.055 19.000 -0.099 0.000 0.814 148 A HN 0.626 nan 8.150 nan 0.000 0.446 149 D N -0.778 119.506 120.400 -0.193 0.000 2.149 149 D HA -0.123 4.517 4.640 0.000 0.000 0.201 149 D C 1.970 178.143 176.300 -0.213 0.000 0.972 149 D CA 0.693 54.586 54.000 -0.178 0.000 0.835 149 D CB -0.115 40.580 40.800 -0.174 0.000 0.966 149 D HN 0.260 nan 8.370 nan 0.000 0.476 150 R N -0.060 120.248 120.500 -0.320 0.000 2.152 150 R HA 0.016 4.356 4.340 0.000 0.000 0.232 150 R C 1.165 177.363 176.300 -0.171 0.000 1.117 150 R CA 0.346 56.272 56.100 -0.289 0.000 0.981 150 R CB -0.098 29.964 30.300 -0.397 0.000 0.870 150 R HN 0.303 nan 8.270 nan 0.000 0.451 151 L N 0.278 121.411 121.223 -0.150 0.000 2.544 151 L HA 0.260 4.600 4.340 0.000 0.000 0.256 151 L C 0.384 177.207 176.870 -0.078 0.000 1.097 151 L CA -1.078 53.703 54.840 -0.097 0.000 0.812 151 L CB 0.167 42.175 42.059 -0.085 0.000 1.440 151 L HN -0.156 nan 8.230 nan 0.000 0.496 152 K N 0.000 120.366 120.400 -0.057 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 152 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543