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 1ik4_1_F DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPHDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE L 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 E N 2.167 122.380 120.200 0.022 0.000 2.417 2 E HA 0.562 4.912 4.350 0.000 0.000 0.261 2 E C -1.441 175.167 176.600 0.014 0.000 1.000 2 E CA 0.042 56.455 56.400 0.021 0.000 0.919 2 E CB 0.317 30.038 29.700 0.034 0.000 0.955 2 E HN 0.565 nan 8.360 nan 0.000 0.455 3 L N 1.994 123.224 121.223 0.012 0.000 2.333 3 L HA 0.827 5.167 4.340 0.000 0.000 0.269 3 L C 0.511 177.400 176.870 0.031 0.000 1.010 3 L CA -0.765 54.082 54.840 0.012 0.000 0.818 3 L CB 2.648 44.707 42.059 -0.001 0.000 1.306 3 L HN 0.717 nan 8.230 nan 0.000 0.430 4 T N -0.686 113.896 114.554 0.046 0.000 2.654 4 T HA 0.624 4.974 4.350 0.000 0.000 0.289 4 T C -0.914 173.821 174.700 0.058 0.000 1.062 4 T CA -0.122 62.011 62.100 0.055 0.000 1.041 4 T CB 1.969 70.882 68.868 0.075 0.000 1.417 4 T HN 0.786 nan 8.240 nan 0.000 0.510 5 T N -0.407 114.181 114.554 0.057 0.000 2.916 5 T HA 0.816 5.166 4.350 0.000 0.000 0.292 5 T C -0.747 173.987 174.700 0.057 0.000 1.064 5 T CA -0.875 61.257 62.100 0.053 0.000 1.011 5 T CB 1.833 70.723 68.868 0.036 0.000 1.152 5 T HN 0.876 nan 8.240 nan 0.000 0.510 6 R N 0.176 120.709 120.500 0.054 0.000 2.707 6 R HA 0.632 4.972 4.340 0.000 0.000 0.272 6 R C -1.625 174.693 176.300 0.030 0.000 1.011 6 R CA -0.607 55.519 56.100 0.043 0.000 0.893 6 R CB 1.990 32.323 30.300 0.055 0.000 1.233 6 R HN 0.702 nan 8.270 nan 0.000 0.464 7 T N 4.160 118.726 114.554 0.019 0.000 2.779 7 T HA 0.369 4.720 4.350 0.000 0.000 0.280 7 T C -0.192 174.515 174.700 0.013 0.000 0.987 7 T CA -0.622 61.486 62.100 0.013 0.000 0.966 7 T CB 0.750 69.622 68.868 0.007 0.000 0.933 7 T HN 0.325 nan 8.240 nan 0.000 0.442 8 L N 6.448 127.677 121.223 0.009 0.000 2.360 8 L HA 0.306 4.646 4.340 0.000 0.000 0.276 8 L C -1.703 175.165 176.870 -0.002 0.000 1.121 8 L CA -1.972 52.872 54.840 0.006 0.000 0.845 8 L CB 0.321 42.375 42.059 -0.007 0.000 1.143 8 L HN 0.323 nan 8.230 nan 0.000 0.452 9 P HA 0.003 nan 4.420 nan 0.000 0.270 9 P C 0.241 177.527 177.300 -0.025 0.000 1.223 9 P CA -0.217 62.884 63.100 0.002 0.000 0.785 9 P CB 0.993 32.708 31.700 0.026 0.000 0.923 10 A N 2.730 125.537 122.820 -0.022 0.000 1.902 10 A HA -0.159 4.161 4.320 0.000 0.000 0.217 10 A C 1.482 179.057 177.584 -0.014 0.000 1.181 10 A CA 1.224 53.250 52.037 -0.018 0.000 0.623 10 A CB -0.685 18.306 19.000 -0.016 0.000 0.818 10 A HN 0.517 nan 8.150 nan 0.000 0.443 11 R N 1.094 121.562 120.500 -0.053 0.000 2.216 11 R HA 0.231 4.571 4.340 0.000 0.000 0.332 11 R C -0.654 175.622 176.300 -0.040 0.000 1.056 11 R CA -0.295 55.759 56.100 -0.077 0.000 0.901 11 R CB 0.530 30.732 30.300 -0.164 0.000 1.039 11 R HN 0.254 nan 8.270 nan 0.000 0.456 12 K N 2.619 123.130 120.400 0.186 0.000 2.098 12 K HA 0.180 4.500 4.320 0.000 0.000 0.261 12 K C -0.580 175.955 176.600 -0.108 0.000 0.987 12 K CA -0.642 55.604 56.287 -0.067 0.000 0.916 12 K CB 1.282 33.615 32.500 -0.279 0.000 1.039 12 K HN 0.581 nan 8.250 nan 0.000 0.455 13 H N 1.148 120.274 119.070 0.093 0.000 2.641 13 H HA 0.330 4.886 4.556 0.000 0.000 0.295 13 H C -0.302 175.106 175.328 0.133 0.000 1.070 13 H CA -0.257 55.902 56.048 0.185 0.000 1.257 13 H CB 0.204 30.013 29.762 0.079 0.000 1.393 13 H HN 0.270 nan 8.280 nan 0.000 0.464 14 I N 2.319 123.068 120.570 0.298 0.000 2.359 14 I HA 0.449 4.619 4.170 0.000 0.000 0.294 14 I C 0.141 176.405 176.117 0.246 0.000 0.987 14 I CA -0.866 60.566 61.300 0.220 0.000 1.225 14 I CB 1.548 39.672 38.000 0.206 0.000 1.366 14 I HN 0.564 nan 8.210 nan 0.000 0.466 15 A N 7.853 130.752 122.820 0.133 0.000 2.276 15 A HA 0.777 5.097 4.320 0.000 0.000 0.316 15 A C -0.655 176.954 177.584 0.041 0.000 1.229 15 A CA -0.442 51.648 52.037 0.089 0.000 0.851 15 A CB 0.423 19.416 19.000 -0.011 0.000 1.165 15 A HN 0.706 nan 8.150 nan 0.000 0.513 16 L N 3.547 124.790 121.223 0.035 0.000 2.298 16 L HA 0.607 4.947 4.340 0.000 0.000 0.284 16 L C -0.954 175.882 176.870 -0.057 0.000 1.013 16 L CA -0.665 54.161 54.840 -0.023 0.000 0.824 16 L CB 1.630 43.701 42.059 0.021 0.000 1.221 16 L HN 0.431 nan 8.230 nan 0.000 0.418 17 V N 2.045 121.903 119.914 -0.093 0.000 2.760 17 V HA 0.898 5.018 4.120 0.000 0.000 0.309 17 V C -0.411 175.743 176.094 0.100 0.000 1.077 17 V CA -0.566 61.688 62.300 -0.077 0.000 0.910 17 V CB 1.878 33.450 31.823 -0.418 0.000 1.008 17 V HN 0.821 nan 8.190 nan 0.000 0.424 18 A N 2.262 125.179 122.820 0.162 0.000 2.488 18 A HA 0.753 5.073 4.320 0.000 0.000 0.298 18 A C -1.003 176.779 177.584 0.331 0.000 1.044 18 A CA -0.590 51.592 52.037 0.241 0.000 0.693 18 A CB 1.027 20.122 19.000 0.159 0.000 1.272 18 A HN 0.966 nan 8.150 nan 0.000 0.402 19 H N 0.758 120.033 119.070 0.340 0.000 2.615 19 H HA 0.105 4.661 4.556 0.000 0.000 0.363 19 H C 0.284 175.729 175.328 0.196 0.000 1.148 19 H CA -0.621 55.598 56.048 0.285 0.000 1.401 19 H CB 1.043 30.977 29.762 0.287 0.000 1.461 19 H HN 0.779 nan 8.280 nan 0.000 0.588 20 D N 0.971 121.532 120.400 0.267 0.000 2.157 20 D HA -0.206 4.434 4.640 0.000 0.000 0.191 20 D C 1.546 177.857 176.300 0.017 0.000 1.004 20 D CA 1.781 55.833 54.000 0.087 0.000 0.854 20 D CB -0.286 40.500 40.800 -0.023 0.000 0.936 20 D HN 0.623 nan 8.370 nan 0.000 0.446 21 H N -1.711 117.441 119.070 0.137 0.000 2.546 21 H HA 0.114 4.670 4.556 0.000 0.000 0.277 21 H C 1.461 176.846 175.328 0.094 0.000 1.004 21 H CA 0.579 56.683 56.048 0.093 0.000 1.231 21 H CB 0.209 30.009 29.762 0.065 0.000 1.382 21 H HN 0.172 nan 8.280 nan 0.000 0.580 22 C N -0.477 118.960 119.300 0.228 0.000 3.038 22 C HA 0.144 4.604 4.460 0.000 0.000 0.279 22 C C 2.050 177.183 174.990 0.238 0.000 1.276 22 C CA -0.512 58.632 59.018 0.209 0.000 1.697 22 C CB -0.135 27.736 27.740 0.218 0.000 2.032 22 C HN 0.496 nan 8.230 nan 0.000 0.636 23 K N 1.362 121.872 120.400 0.183 0.000 2.057 23 K HA -0.181 4.139 4.320 0.000 0.000 0.207 23 K C 2.624 179.312 176.600 0.147 0.000 1.049 23 K CA 2.001 58.380 56.287 0.153 0.000 0.931 23 K CB -0.160 32.405 32.500 0.109 0.000 0.714 23 K HN 0.605 nan 8.250 nan 0.000 0.440 24 Q N 0.661 120.538 119.800 0.129 0.000 2.084 24 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 24 Q C 1.909 178.006 176.000 0.161 0.000 0.978 24 Q CA 1.948 57.823 55.803 0.119 0.000 0.844 24 Q CB -0.585 28.208 28.738 0.091 0.000 0.898 24 Q HN 0.224 nan 8.270 nan 0.000 0.426 25 M N 0.032 119.749 119.600 0.194 0.000 2.080 25 M HA -0.006 4.474 4.480 0.000 0.000 0.260 25 M C 2.095 178.638 176.300 0.405 0.000 1.068 25 M CA 1.584 57.035 55.300 0.251 0.000 1.109 25 M CB -0.477 32.240 32.600 0.195 0.000 1.342 25 M HN 0.494 nan 8.290 nan 0.000 0.405 26 L N -0.570 120.897 121.223 0.408 0.000 2.093 26 L HA -0.136 4.204 4.340 0.000 0.000 0.208 26 L C 2.059 179.090 176.870 0.268 0.000 1.085 26 L CA 1.553 56.547 54.840 0.258 0.000 0.755 26 L CB -0.508 41.525 42.059 -0.044 0.000 0.904 26 L HN 0.269 nan 8.230 nan 0.000 0.435 27 M N -1.067 118.654 119.600 0.202 0.000 2.067 27 M HA -0.181 4.299 4.480 0.000 0.000 0.260 27 M C 2.423 178.824 176.300 0.169 0.000 1.069 27 M CA 1.798 57.192 55.300 0.156 0.000 1.117 27 M CB -1.372 31.295 32.600 0.112 0.000 1.334 27 M HN 0.271 nan 8.290 nan 0.000 0.407 28 S N -0.392 115.420 115.700 0.185 0.000 2.353 28 S HA -0.215 4.255 4.470 0.000 0.000 0.222 28 S C 1.503 176.220 174.600 0.196 0.000 1.035 28 S CA 1.495 59.789 58.200 0.157 0.000 1.025 28 S CB -0.624 62.670 63.200 0.157 0.000 0.902 28 S HN 0.622 nan 8.310 nan 0.000 0.440 29 W N 2.232 123.612 121.300 0.133 0.000 2.335 29 W HA -0.191 4.469 4.660 0.000 0.000 0.311 29 W C 2.080 178.711 176.519 0.186 0.000 1.213 29 W CA 1.285 58.746 57.345 0.194 0.000 1.274 29 W CB -0.675 28.949 29.460 0.274 0.000 1.148 29 W HN 0.011 nan 8.180 nan 0.000 0.498 30 V N 0.595 120.686 119.914 0.295 0.000 2.295 30 V HA -0.319 3.802 4.120 0.000 0.000 0.246 30 V C 2.125 178.184 176.094 -0.058 0.000 1.049 30 V CA 2.461 64.809 62.300 0.080 0.000 1.024 30 V CB -0.892 31.035 31.823 0.174 0.000 0.648 30 V HN 0.186 nan 8.190 nan 0.000 0.447 31 E N -0.525 119.665 120.200 -0.017 0.000 2.110 31 E HA -0.217 4.133 4.350 0.000 0.000 0.193 31 E C 2.490 179.006 176.600 -0.141 0.000 0.988 31 E CA 1.053 57.421 56.400 -0.053 0.000 0.804 31 E CB -0.124 29.565 29.700 -0.017 0.000 0.745 31 E HN 0.439 nan 8.360 nan 0.000 0.458 32 R N -0.244 120.123 120.500 -0.223 0.000 2.091 32 R HA -0.098 4.242 4.340 0.000 0.000 0.238 32 R C 1.241 177.188 176.300 -0.588 0.000 1.136 32 R CA 1.218 57.067 56.100 -0.419 0.000 0.959 32 R CB -0.041 29.926 30.300 -0.555 0.000 0.856 32 R HN 0.333 nan 8.270 nan 0.000 0.437 33 H N -0.668 118.157 119.070 -0.408 0.000 2.487 33 H HA 0.057 4.613 4.556 0.000 0.000 0.290 33 H C 1.128 176.298 175.328 -0.263 0.000 1.081 33 H CA -0.112 55.698 56.048 -0.397 0.000 1.116 33 H CB 0.622 29.980 29.762 -0.674 0.000 1.560 33 H HN 0.357 nan 8.280 nan 0.000 0.548 34 Q N 1.788 121.520 119.800 -0.113 0.000 2.077 34 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 34 Q C -0.844 175.142 176.000 -0.023 0.000 0.989 34 Q CA 1.689 57.459 55.803 -0.055 0.000 0.853 34 Q CB -0.349 28.360 28.738 -0.049 0.000 0.907 34 Q HN 0.279 nan 8.270 nan 0.000 0.418 35 P HA -0.185 nan 4.420 nan 0.000 0.216 35 P C 1.197 178.509 177.300 0.019 0.000 1.150 35 P CA 1.006 64.099 63.100 -0.011 0.000 0.843 35 P CB -0.104 31.583 31.700 -0.023 0.000 0.787 36 L N -1.278 119.966 121.223 0.035 0.000 2.095 36 L HA -0.001 4.339 4.340 0.000 0.000 0.204 36 L C 2.139 179.129 176.870 0.201 0.000 1.080 36 L CA 1.559 56.461 54.840 0.103 0.000 0.759 36 L CB -1.424 40.681 42.059 0.078 0.000 0.914 36 L HN -0.139 nan 8.230 nan 0.000 0.439 37 L N -0.552 120.750 121.223 0.131 0.000 2.131 37 L HA -0.189 4.151 4.340 0.000 0.000 0.210 37 L C 2.344 179.317 176.870 0.173 0.000 1.092 37 L CA 1.164 56.116 54.840 0.187 0.000 0.759 37 L CB -0.495 41.610 42.059 0.076 0.000 0.903 37 L HN 0.345 nan 8.230 nan 0.000 0.435 38 E N -0.419 119.832 120.200 0.085 0.000 2.333 38 E HA -0.203 4.147 4.350 0.000 0.000 0.198 38 E C 1.878 178.483 176.600 0.008 0.000 1.007 38 E CA 0.506 56.929 56.400 0.039 0.000 0.845 38 E CB 0.176 29.882 29.700 0.011 0.000 0.766 38 E HN 0.397 nan 8.360 nan 0.000 0.507 39 Q N -0.440 119.360 119.800 -0.000 0.000 2.451 39 Q HA 0.038 4.378 4.340 0.000 0.000 0.206 39 Q C 0.363 176.132 176.000 -0.384 0.000 0.947 39 Q CA 0.725 56.422 55.803 -0.176 0.000 0.937 39 Q CB 0.288 28.894 28.738 -0.220 0.000 1.025 39 Q HN 0.413 nan 8.270 nan 0.000 0.511 40 H N -1.367 117.712 119.070 0.014 0.000 2.858 40 H HA 0.455 5.011 4.556 0.000 0.000 0.318 40 H C -0.463 174.848 175.328 -0.028 0.000 1.419 40 H CA -1.031 55.006 56.048 -0.018 0.000 1.373 40 H CB 1.455 31.235 29.762 0.030 0.000 1.915 40 H HN -0.265 nan 8.280 nan 0.000 0.704 41 V N 2.811 122.778 119.914 0.089 0.000 2.370 41 V HA 0.212 4.332 4.120 0.000 0.000 0.279 41 V C 0.249 176.409 176.094 0.109 0.000 1.029 41 V CA -0.531 61.796 62.300 0.045 0.000 0.870 41 V CB 0.713 32.584 31.823 0.081 0.000 0.984 41 V HN 0.289 nan 8.190 nan 0.000 0.451 42 L N 5.743 126.950 121.223 -0.026 0.000 2.309 42 L HA 0.626 4.966 4.340 0.000 0.000 0.282 42 L C -0.918 175.838 176.870 -0.190 0.000 1.036 42 L CA -0.486 54.361 54.840 0.013 0.000 0.806 42 L CB 1.004 43.080 42.059 0.029 0.000 1.220 42 L HN 0.512 nan 8.230 nan 0.000 0.429 43 Y N 1.269 121.600 120.300 0.051 0.000 2.570 43 Y HA 0.841 5.391 4.550 0.000 0.000 0.345 43 Y C 0.111 176.014 175.900 0.005 0.000 1.014 43 Y CA -0.738 57.377 58.100 0.025 0.000 1.063 43 Y CB 2.343 40.814 38.460 0.018 0.000 1.272 43 Y HN 0.673 nan 8.280 nan 0.000 0.477 44 A N -0.014 122.892 122.820 0.143 0.000 2.566 44 A HA 0.655 4.975 4.320 0.000 0.000 0.290 44 A C -0.782 176.821 177.584 0.032 0.000 1.071 44 A CA -0.698 51.375 52.037 0.059 0.000 0.658 44 A CB 0.413 19.437 19.000 0.040 0.000 1.285 44 A HN 0.691 nan 8.150 nan 0.000 0.427 45 T N -0.614 113.939 114.554 -0.001 0.000 2.828 45 T HA 0.488 4.838 4.350 0.000 0.000 0.290 45 T C 1.623 176.329 174.700 0.011 0.000 1.019 45 T CA 0.208 62.305 62.100 -0.006 0.000 1.031 45 T CB 0.856 69.712 68.868 -0.021 0.000 1.001 45 T HN 1.867 nan 8.240 nan 0.000 0.531 46 G N 1.296 110.100 108.800 0.007 0.000 2.719 46 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 46 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 46 G C 1.475 176.385 174.900 0.016 0.000 1.234 46 G CA 1.782 46.888 45.100 0.009 0.000 0.788 46 G HN 0.815 nan 8.290 nan 0.000 0.619 47 T N 0.312 114.880 114.554 0.024 0.000 2.737 47 T HA -0.091 4.259 4.350 0.000 0.000 0.265 47 T C 2.542 177.264 174.700 0.038 0.000 1.038 47 T CA 1.870 63.989 62.100 0.031 0.000 1.144 47 T CB -0.782 68.110 68.868 0.040 0.000 0.866 47 T HN 0.313 nan 8.240 nan 0.000 0.434 48 T N 1.516 116.098 114.554 0.047 0.000 2.607 48 T HA -0.090 4.260 4.350 0.000 0.000 0.267 48 T C 2.331 177.053 174.700 0.036 0.000 1.049 48 T CA 1.560 63.689 62.100 0.048 0.000 1.162 48 T CB -1.087 67.809 68.868 0.047 0.000 0.863 48 T HN 0.543 nan 8.240 nan 0.000 0.424 49 G N 1.889 110.706 108.800 0.028 0.000 2.469 49 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 49 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 49 G C 1.639 176.549 174.900 0.018 0.000 1.150 49 G CA 0.795 45.908 45.100 0.022 0.000 0.763 49 G HN 0.443 nan 8.290 nan 0.000 0.561 50 N N 0.160 118.870 118.700 0.017 0.000 2.216 50 N HA 0.018 4.758 4.740 0.000 0.000 0.183 50 N C 2.333 177.853 175.510 0.018 0.000 1.017 50 N CA 0.645 53.704 53.050 0.014 0.000 0.861 50 N CB -0.093 38.401 38.487 0.012 0.000 0.986 50 N HN 0.295 nan 8.380 nan 0.000 0.428 51 L N 0.758 121.997 121.223 0.025 0.000 2.093 51 L HA -0.061 4.279 4.340 0.000 0.000 0.208 51 L C 2.259 179.148 176.870 0.031 0.000 1.085 51 L CA 0.702 55.559 54.840 0.029 0.000 0.755 51 L CB -0.300 41.781 42.059 0.037 0.000 0.904 51 L HN 0.085 nan 8.230 nan 0.000 0.435 52 I N -0.140 120.450 120.570 0.034 0.000 2.142 52 I HA -0.298 3.872 4.170 0.000 0.000 0.240 52 I C 2.799 178.931 176.117 0.025 0.000 1.078 52 I CA 1.765 63.087 61.300 0.037 0.000 1.343 52 I CB -0.260 37.766 38.000 0.044 0.000 1.046 52 I HN 0.332 nan 8.210 nan 0.000 0.405 53 S N 1.035 116.745 115.700 0.017 0.000 2.402 53 S HA -0.179 4.291 4.470 0.000 0.000 0.229 53 S C 2.385 176.989 174.600 0.007 0.000 1.021 53 S CA 1.150 59.355 58.200 0.008 0.000 0.974 53 S CB -0.799 62.401 63.200 -0.001 0.000 0.800 53 S HN 0.472 nan 8.310 nan 0.000 0.484 54 R N 1.127 121.633 120.500 0.010 0.000 2.148 54 R HA 0.476 4.816 4.340 0.000 0.000 0.223 54 R C 2.462 178.768 176.300 0.011 0.000 1.088 54 R CA 1.488 57.594 56.100 0.009 0.000 0.985 54 R CB -1.553 28.754 30.300 0.011 0.000 0.880 54 R HN 0.733 nan 8.270 nan 0.000 0.451 55 A N 0.130 122.959 122.820 0.015 0.000 1.956 55 A HA 0.024 4.344 4.320 0.000 0.000 0.212 55 A C 2.411 180.002 177.584 0.012 0.000 1.188 55 A CA 1.810 53.857 52.037 0.016 0.000 0.675 55 A CB -0.083 18.931 19.000 0.024 0.000 0.845 55 A HN 0.608 nan 8.150 nan 0.000 0.455 56 T N -5.408 109.153 114.554 0.012 0.000 3.014 56 T HA 0.402 4.752 4.350 0.000 0.000 0.250 56 T C 1.503 176.204 174.700 0.002 0.000 1.060 56 T CA 1.193 63.297 62.100 0.007 0.000 1.040 56 T CB 0.308 69.182 68.868 0.011 0.000 0.971 56 T HN 1.623 nan 8.240 nan 0.000 0.497 57 G N 1.513 110.315 108.800 0.002 0.000 2.184 57 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 57 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 57 G C 0.116 175.014 174.900 -0.004 0.000 0.975 57 G CA 0.430 45.529 45.100 -0.002 0.000 0.642 57 G HN 0.600 nan 8.290 nan 0.000 0.536 58 M N 0.652 120.251 119.600 -0.001 0.000 2.232 58 M HA 0.129 4.609 4.480 0.000 0.000 0.321 58 M C 0.883 177.177 176.300 -0.011 0.000 1.101 58 M CA 0.048 55.347 55.300 -0.003 0.000 1.181 58 M CB 0.330 32.934 32.600 0.007 0.000 1.432 58 M HN 0.299 nan 8.290 nan 0.000 0.457 59 N N 1.783 120.470 118.700 -0.020 0.000 2.420 59 N HA 0.316 5.056 4.740 0.000 0.000 0.249 59 N C -1.935 173.541 175.510 -0.056 0.000 1.033 59 N CA -0.289 52.738 53.050 -0.037 0.000 0.944 59 N CB 0.723 39.184 38.487 -0.044 0.000 1.113 59 N HN 0.298 nan 8.380 nan 0.000 0.502 60 V N 3.690 123.570 119.914 -0.057 0.000 2.487 60 V HA 0.253 4.373 4.120 0.000 0.000 0.298 60 V C 0.002 176.036 176.094 -0.100 0.000 1.028 60 V CA -1.102 61.154 62.300 -0.074 0.000 0.860 60 V CB 1.597 33.406 31.823 -0.024 0.000 0.991 60 V HN 0.647 nan 8.190 nan 0.000 0.427 61 N N 3.914 122.500 118.700 -0.190 0.000 2.508 61 N HA 0.319 5.059 4.740 0.000 0.000 0.253 61 N C 0.107 175.599 175.510 -0.031 0.000 1.145 61 N CA 0.014 52.967 53.050 -0.163 0.000 0.973 61 N CB 1.559 39.822 38.487 -0.373 0.000 1.305 61 N HN 0.840 nan 8.380 nan 0.000 0.506 62 A N 3.737 126.551 122.820 -0.010 0.000 2.362 62 A HA 0.397 4.717 4.320 0.000 0.000 0.276 62 A C 0.900 178.499 177.584 0.025 0.000 1.153 62 A CA -0.373 51.673 52.037 0.016 0.000 0.813 62 A CB 0.587 19.590 19.000 0.006 0.000 1.081 62 A HN 0.494 nan 8.150 nan 0.000 0.507 63 M N 1.898 121.518 119.600 0.032 0.000 2.248 63 M HA 0.425 4.905 4.480 0.000 0.000 0.215 63 M C 0.292 176.594 176.300 0.005 0.000 1.103 63 M CA -0.383 54.930 55.300 0.021 0.000 1.154 63 M CB -0.474 32.138 32.600 0.019 0.000 1.218 63 M HN 0.494 nan 8.290 nan 0.000 0.623 64 L N 0.421 121.641 121.223 -0.005 0.000 2.472 64 L HA 0.125 4.465 4.340 0.000 0.000 0.260 64 L C 0.937 177.796 176.870 -0.018 0.000 1.209 64 L CA -0.173 54.659 54.840 -0.013 0.000 0.817 64 L CB 0.676 42.724 42.059 -0.019 0.000 1.106 64 L HN 0.666 nan 8.230 nan 0.000 0.479 65 S N 0.408 116.094 115.700 -0.024 0.000 2.573 65 S HA 0.073 4.543 4.470 0.000 0.000 0.277 65 S C 1.238 175.803 174.600 -0.059 0.000 1.346 65 S CA 0.112 58.294 58.200 -0.030 0.000 1.034 65 S CB 1.201 64.379 63.200 -0.037 0.000 0.879 65 S HN 0.756 nan 8.310 nan 0.000 0.528 66 G N 4.337 113.106 108.800 -0.053 0.000 2.491 66 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 66 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 66 G C -1.115 173.624 174.900 -0.268 0.000 1.180 66 G CA 0.922 45.978 45.100 -0.074 0.000 0.774 66 G HN 0.651 nan 8.290 nan 0.000 0.562 67 P HA 0.003 nan 4.420 nan 0.000 0.222 67 P C 1.681 178.859 177.300 -0.205 0.000 1.147 67 P CA 0.924 63.689 63.100 -0.557 0.000 0.790 67 P CB 0.084 31.512 31.700 -0.454 0.000 0.780 68 M N -2.289 117.231 119.600 -0.134 0.000 2.494 68 M HA 0.352 4.832 4.480 0.000 0.000 0.232 68 M C 1.175 177.447 176.300 -0.047 0.000 1.137 68 M CA 0.599 55.858 55.300 -0.069 0.000 1.012 68 M CB -0.596 31.974 32.600 -0.050 0.000 1.567 68 M HN 0.153 nan 8.290 nan 0.000 0.486 69 G N -0.755 108.015 108.800 -0.050 0.000 2.260 69 G HA2 -0.164 3.796 3.960 0.000 0.000 0.179 69 G HA3 -0.164 3.796 3.960 0.000 0.000 0.179 69 G C 0.997 175.881 174.900 -0.027 0.000 1.002 69 G CA 0.030 45.114 45.100 -0.027 0.000 0.677 69 G HN 0.461 nan 8.290 nan 0.000 0.486 70 G N 0.867 109.646 108.800 -0.036 0.000 2.440 70 G HA2 -0.124 3.836 3.960 0.000 0.000 0.218 70 G HA3 -0.124 3.836 3.960 0.000 0.000 0.218 70 G C 1.223 176.094 174.900 -0.048 0.000 1.154 70 G CA 1.878 46.956 45.100 -0.036 0.000 0.767 70 G HN 0.426 nan 8.290 nan 0.000 0.552 71 D N 0.324 120.703 120.400 -0.036 0.000 2.144 71 D HA -0.066 4.574 4.640 0.000 0.000 0.199 71 D C 2.705 178.980 176.300 -0.041 0.000 0.984 71 D CA 0.802 54.770 54.000 -0.054 0.000 0.834 71 D CB -0.224 40.594 40.800 0.030 0.000 0.955 71 D HN 0.416 nan 8.370 nan 0.000 0.465 72 Q N 0.082 119.872 119.800 -0.016 0.000 2.230 72 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 72 Q C 2.131 178.109 176.000 -0.037 0.000 0.963 72 Q CA 0.652 56.445 55.803 -0.016 0.000 0.866 72 Q CB -0.018 28.719 28.738 -0.003 0.000 0.931 72 Q HN 0.441 nan 8.270 nan 0.000 0.452 73 Q N -0.030 119.744 119.800 -0.043 0.000 2.079 73 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 73 Q C 2.231 178.184 176.000 -0.079 0.000 0.974 73 Q CA 1.322 57.094 55.803 -0.052 0.000 0.840 73 Q CB 0.088 28.803 28.738 -0.038 0.000 0.898 73 Q HN 0.199 nan 8.270 nan 0.000 0.430 74 V N 0.252 120.114 119.914 -0.087 0.000 2.358 74 V HA -0.184 3.936 4.120 0.000 0.000 0.246 74 V C 2.223 178.248 176.094 -0.116 0.000 1.047 74 V CA 1.940 64.170 62.300 -0.117 0.000 1.035 74 V CB -1.124 30.618 31.823 -0.135 0.000 0.658 74 V HN 0.522 nan 8.190 nan 0.000 0.452 75 G N -0.315 108.436 108.800 -0.082 0.000 2.418 75 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 75 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 75 G C 1.767 176.618 174.900 -0.081 0.000 1.158 75 G CA 1.082 46.149 45.100 -0.054 0.000 0.771 75 G HN 0.603 nan 8.290 nan 0.000 0.545 76 A N 0.584 123.349 122.820 -0.090 0.000 1.902 76 A HA 0.095 4.415 4.320 0.000 0.000 0.217 76 A C 2.432 179.906 177.584 -0.184 0.000 1.181 76 A CA 1.242 53.209 52.037 -0.116 0.000 0.623 76 A CB -0.412 18.532 19.000 -0.092 0.000 0.818 76 A HN 0.353 nan 8.150 nan 0.000 0.443 77 L N -0.666 120.442 121.223 -0.192 0.000 2.083 77 L HA -0.178 4.162 4.340 0.000 0.000 0.209 77 L C 2.475 179.165 176.870 -0.301 0.000 1.083 77 L CA 1.155 55.842 54.840 -0.255 0.000 0.752 77 L CB -0.486 41.400 42.059 -0.288 0.000 0.899 77 L HN 0.395 nan 8.230 nan 0.000 0.433 78 I N -0.344 120.071 120.570 -0.259 0.000 2.179 78 I HA -0.288 3.882 4.170 0.000 0.000 0.242 78 I C 2.758 178.565 176.117 -0.517 0.000 1.088 78 I CA 1.637 62.775 61.300 -0.270 0.000 1.357 78 I CB -0.250 37.678 38.000 -0.121 0.000 1.051 78 I HN 0.342 nan 8.210 nan 0.000 0.409 79 S N 0.010 115.376 115.700 -0.558 0.000 2.447 79 S HA -0.155 4.315 4.470 0.000 0.000 0.233 79 S C 1.598 175.603 174.600 -0.993 0.000 1.006 79 S CA 0.955 58.542 58.200 -1.021 0.000 0.957 79 S CB -0.395 62.604 63.200 -0.335 0.000 0.773 79 S HN 0.496 nan 8.310 nan 0.000 0.507 80 E N 0.694 120.535 120.200 -0.598 0.000 2.489 80 E HA 0.288 4.638 4.350 0.000 0.000 0.193 80 E C 1.086 177.421 176.600 -0.441 0.000 1.057 80 E CA 0.161 56.282 56.400 -0.465 0.000 0.866 80 E CB -0.098 29.414 29.700 -0.313 0.000 0.916 80 E HN 0.703 nan 8.360 nan 0.000 0.500 81 G N 1.996 110.494 108.800 -0.504 0.000 2.147 81 G HA2 -0.336 3.624 3.960 0.000 0.000 0.244 81 G HA3 -0.336 3.624 3.960 0.000 0.000 0.244 81 G C 0.705 175.431 174.900 -0.291 0.000 1.005 81 G CA 0.547 45.430 45.100 -0.363 0.000 0.713 81 G HN 0.254 nan 8.290 nan 0.000 0.515 82 K N -0.815 119.384 120.400 -0.335 0.000 2.374 82 K HA 0.329 4.649 4.320 0.000 0.000 0.196 82 K C 0.530 176.866 176.600 -0.440 0.000 1.023 82 K CA 0.132 56.176 56.287 -0.406 0.000 1.103 82 K CB 0.775 33.036 32.500 -0.398 0.000 0.848 82 K HN 0.344 nan 8.250 nan 0.000 0.528 83 I N 1.456 121.846 120.570 -0.300 0.000 2.436 83 I HA 0.101 4.271 4.170 0.000 0.000 0.289 83 I C 0.089 176.161 176.117 -0.075 0.000 1.010 83 I CA -0.238 60.940 61.300 -0.204 0.000 1.098 83 I CB 1.823 39.690 38.000 -0.221 0.000 1.266 83 I HN -0.016 nan 8.210 nan 0.000 0.434 84 D N 4.192 124.603 120.400 0.018 0.000 2.388 84 D HA 0.134 4.774 4.640 0.000 0.000 0.208 84 D C 0.212 176.532 176.300 0.034 0.000 1.035 84 D CA 0.860 54.877 54.000 0.028 0.000 0.875 84 D CB 1.683 42.509 40.800 0.042 0.000 0.984 84 D HN 0.167 nan 8.370 nan 0.000 0.508 85 V N 1.626 121.571 119.914 0.051 0.000 2.733 85 V HA 0.306 4.426 4.120 0.000 0.000 0.306 85 V C -1.220 174.923 176.094 0.082 0.000 1.084 85 V CA -0.970 61.383 62.300 0.088 0.000 0.905 85 V CB 2.974 34.883 31.823 0.143 0.000 1.010 85 V HN -0.071 nan 8.190 nan 0.000 0.424 86 L N 6.053 127.326 121.223 0.083 0.000 2.319 86 L HA 0.672 5.012 4.340 0.000 0.000 0.281 86 L C -0.955 175.962 176.870 0.078 0.000 1.005 86 L CA -0.052 54.830 54.840 0.069 0.000 0.828 86 L CB 1.315 43.419 42.059 0.075 0.000 1.227 86 L HN 0.476 nan 8.230 nan 0.000 0.415 87 I N 6.623 127.205 120.570 0.021 0.000 2.337 87 I HA 0.259 4.429 4.170 0.000 0.000 0.285 87 I C -0.791 175.321 176.117 -0.008 0.000 1.041 87 I CA -0.068 61.182 61.300 -0.082 0.000 1.199 87 I CB 0.402 38.213 38.000 -0.315 0.000 1.370 87 I HN 0.605 nan 8.210 nan 0.000 0.470 88 F N 6.547 126.485 119.950 -0.021 0.000 2.434 88 F HA 0.441 4.968 4.527 0.000 0.000 0.367 88 F C -0.526 175.432 175.800 0.264 0.000 1.093 88 F CA -0.737 57.297 58.000 0.057 0.000 1.085 88 F CB 0.805 39.863 39.000 0.096 0.000 1.322 88 F HN 0.243 nan 8.300 nan 0.000 0.452 89 F N 7.128 127.184 119.950 0.177 0.000 2.515 89 F HA 0.081 4.608 4.527 0.000 0.000 0.353 89 F C 0.364 176.047 175.800 -0.194 0.000 1.213 89 F CA -0.875 57.073 58.000 -0.086 0.000 1.194 89 F CB 0.138 39.097 39.000 -0.068 0.000 1.488 89 F HN 0.455 nan 8.300 nan 0.000 0.619 90 W N 2.430 123.449 121.300 -0.468 0.000 2.283 90 W HA 0.281 4.941 4.660 0.000 0.000 0.341 90 W C -0.594 175.834 176.519 -0.151 0.000 1.206 90 W CA -0.986 55.927 57.345 -0.719 0.000 1.294 90 W CB 0.411 29.228 29.460 -1.071 0.000 1.154 90 W HN 0.230 nan 8.180 nan 0.000 0.613 91 D N 3.569 124.193 120.400 0.374 0.000 2.339 91 D HA 0.166 4.806 4.640 0.000 0.000 0.241 91 D C -1.289 175.022 176.300 0.019 0.000 1.183 91 D CA -2.269 51.811 54.000 0.134 0.000 0.859 91 D CB 1.470 42.439 40.800 0.281 0.000 1.067 91 D HN 0.097 nan 8.370 nan 0.000 0.484 92 P HA 0.077 nan 4.420 nan 0.000 0.255 92 P C 0.764 178.003 177.300 -0.102 0.000 1.248 92 P CA 0.238 63.140 63.100 -0.330 0.000 0.807 92 P CB 0.442 31.762 31.700 -0.634 0.000 1.150 93 L N -1.341 119.826 121.223 -0.094 0.000 3.014 93 L HA 0.352 4.692 4.340 0.000 0.000 0.263 93 L C 0.104 176.933 176.870 -0.069 0.000 1.207 93 L CA 0.035 54.825 54.840 -0.084 0.000 1.017 93 L CB -0.006 41.977 42.059 -0.126 0.000 1.360 93 L HN -0.120 nan 8.230 nan 0.000 0.560 94 N N 0.561 119.252 118.700 -0.015 0.000 2.308 94 N HA 0.471 5.211 4.740 0.000 0.000 0.283 94 N C -0.929 174.602 175.510 0.033 0.000 1.105 94 N CA -0.283 52.763 53.050 -0.005 0.000 0.840 94 N CB 2.650 41.135 38.487 -0.003 0.000 1.633 94 N HN -0.064 nan 8.380 nan 0.000 0.476 95 A N 1.195 124.026 122.820 0.018 0.000 2.366 95 A HA 0.525 4.845 4.320 0.000 0.000 0.272 95 A C 0.251 177.825 177.584 -0.017 0.000 1.135 95 A CA -0.461 51.582 52.037 0.010 0.000 0.804 95 A CB 0.035 19.040 19.000 0.008 0.000 1.064 95 A HN 0.379 nan 8.150 nan 0.000 0.499 96 V N 1.902 121.774 119.914 -0.070 0.000 2.435 96 V HA 0.465 4.585 4.120 0.000 0.000 0.290 96 V C -1.608 174.428 176.094 -0.097 0.000 1.030 96 V CA -1.620 60.589 62.300 -0.152 0.000 0.881 96 V CB 1.186 32.730 31.823 -0.465 0.000 0.983 96 V HN 0.741 nan 8.190 nan 0.000 0.445 97 P HA -0.181 nan 4.420 nan 0.000 0.216 97 P C 0.821 178.180 177.300 0.099 0.000 1.150 97 P CA 1.639 64.784 63.100 0.076 0.000 0.837 97 P CB -0.212 31.560 31.700 0.120 0.000 0.786 98 H N -1.172 117.904 119.070 0.010 0.000 2.704 98 H HA 0.232 4.788 4.556 0.000 0.000 0.315 98 H C 0.724 176.076 175.328 0.039 0.000 1.117 98 H CA -0.171 55.893 56.048 0.027 0.000 1.129 98 H CB -0.902 28.885 29.762 0.042 0.000 1.439 98 H HN 0.059 nan 8.280 nan 0.000 0.528 99 D N 2.272 122.598 120.400 -0.124 0.000 2.133 99 D HA -0.113 4.527 4.640 0.000 0.000 0.195 99 D C -0.466 175.798 176.300 -0.061 0.000 0.997 99 D CA 1.023 54.947 54.000 -0.127 0.000 0.840 99 D CB -0.354 40.389 40.800 -0.095 0.000 0.947 99 D HN 0.314 nan 8.370 nan 0.000 0.452 100 P HA -0.110 nan 4.420 nan 0.000 0.216 100 P C 0.648 177.963 177.300 0.024 0.000 1.150 100 P CA 1.407 64.507 63.100 -0.001 0.000 0.837 100 P CB -0.049 31.660 31.700 0.015 0.000 0.786 101 D N -0.387 120.057 120.400 0.073 0.000 2.117 101 D HA -0.111 4.529 4.640 0.000 0.000 0.197 101 D C 2.085 178.459 176.300 0.124 0.000 0.987 101 D CA 0.808 54.875 54.000 0.112 0.000 0.829 101 D CB -1.000 39.917 40.800 0.194 0.000 0.961 101 D HN -0.031 nan 8.370 nan 0.000 0.460 102 V N 0.428 120.420 119.914 0.129 0.000 2.261 102 V HA -0.253 3.867 4.120 0.000 0.000 0.246 102 V C 2.186 178.289 176.094 0.015 0.000 1.047 102 V CA 1.625 64.028 62.300 0.172 0.000 1.015 102 V CB -0.333 31.522 31.823 0.052 0.000 0.642 102 V HN 0.058 nan 8.190 nan 0.000 0.446 103 K N 0.400 120.744 120.400 -0.093 0.000 2.097 103 K HA -0.022 4.298 4.320 0.000 0.000 0.206 103 K C 2.159 178.732 176.600 -0.046 0.000 1.049 103 K CA 1.430 57.639 56.287 -0.129 0.000 0.933 103 K CB -0.812 31.612 32.500 -0.127 0.000 0.717 103 K HN 0.473 nan 8.250 nan 0.000 0.442 104 A N 0.482 123.300 122.820 -0.003 0.000 1.902 104 A HA -0.133 4.187 4.320 0.000 0.000 0.217 104 A C 2.049 179.654 177.584 0.035 0.000 1.181 104 A CA 1.342 53.389 52.037 0.016 0.000 0.623 104 A CB -0.600 18.417 19.000 0.027 0.000 0.818 104 A HN 0.255 nan 8.150 nan 0.000 0.443 105 L N -0.145 121.113 121.223 0.059 0.000 2.017 105 L HA -0.081 4.259 4.340 0.000 0.000 0.208 105 L C 2.256 179.180 176.870 0.089 0.000 1.073 105 L CA 1.734 56.615 54.840 0.069 0.000 0.745 105 L CB -0.631 41.471 42.059 0.072 0.000 0.894 105 L HN 0.392 nan 8.230 nan 0.000 0.432 106 L N -0.712 120.567 121.223 0.094 0.000 2.131 106 L HA -0.187 4.153 4.340 0.000 0.000 0.210 106 L C 2.793 179.682 176.870 0.031 0.000 1.092 106 L CA 1.334 56.213 54.840 0.065 0.000 0.759 106 L CB -0.572 41.463 42.059 -0.039 0.000 0.903 106 L HN 0.327 nan 8.230 nan 0.000 0.435 107 R N 0.438 120.944 120.500 0.010 0.000 2.096 107 R HA -0.145 4.196 4.340 0.000 0.000 0.235 107 R C 2.310 178.621 176.300 0.017 0.000 1.127 107 R CA 1.248 57.347 56.100 -0.002 0.000 0.968 107 R CB -0.097 30.196 30.300 -0.012 0.000 0.861 107 R HN 0.343 nan 8.270 nan 0.000 0.440 108 L N 0.027 121.285 121.223 0.059 0.000 2.072 108 L HA -0.076 4.264 4.340 0.000 0.000 0.205 108 L C 2.560 179.538 176.870 0.180 0.000 1.079 108 L CA 1.170 56.090 54.840 0.133 0.000 0.752 108 L CB -0.472 41.688 42.059 0.168 0.000 0.906 108 L HN 0.312 nan 8.230 nan 0.000 0.436 109 A N -0.695 122.203 122.820 0.130 0.000 1.972 109 A HA -0.184 4.136 4.320 0.000 0.000 0.219 109 A C 2.257 179.904 177.584 0.104 0.000 1.169 109 A CA 2.197 54.313 52.037 0.131 0.000 0.635 109 A CB -0.667 18.398 19.000 0.109 0.000 0.810 109 A HN 0.398 nan 8.150 nan 0.000 0.446 110 T N -0.699 113.889 114.554 0.057 0.000 2.809 110 T HA -0.063 4.287 4.350 0.000 0.000 0.260 110 T C 1.892 176.573 174.700 -0.033 0.000 1.039 110 T CA 1.348 63.458 62.100 0.016 0.000 1.141 110 T CB -0.355 68.510 68.868 -0.004 0.000 0.869 110 T HN 0.142 nan 8.240 nan 0.000 0.437 111 V N -0.039 119.820 119.914 -0.092 0.000 2.287 111 V HA -0.160 3.960 4.120 0.000 0.000 0.248 111 V C 1.801 177.668 176.094 -0.379 0.000 1.053 111 V CA 1.406 63.539 62.300 -0.279 0.000 1.027 111 V CB -0.622 30.957 31.823 -0.407 0.000 0.646 111 V HN 0.635 nan 8.190 nan 0.000 0.447 112 W N -0.524 120.756 121.300 -0.034 0.000 3.292 112 W HA 0.235 4.895 4.660 0.000 0.000 0.263 112 W C 1.164 177.672 176.519 -0.018 0.000 1.318 112 W CA 0.207 57.532 57.345 -0.034 0.000 1.663 112 W CB -0.461 28.972 29.460 -0.046 0.000 1.114 112 W HN 0.355 nan 8.180 nan 0.000 0.706 113 N N 1.497 120.268 118.700 0.118 0.000 2.705 113 N HA -0.222 4.518 4.740 0.000 0.000 0.255 113 N C -0.673 174.903 175.510 0.109 0.000 1.008 113 N CA 1.147 54.250 53.050 0.089 0.000 0.742 113 N CB -1.420 37.104 38.487 0.061 0.000 0.906 113 N HN 0.389 nan 8.380 nan 0.000 0.541 114 I N -2.876 117.764 120.570 0.116 0.000 2.648 114 I HA 0.738 4.909 4.170 0.000 0.000 0.304 114 I C -2.087 174.087 176.117 0.093 0.000 1.009 114 I CA -2.547 58.812 61.300 0.098 0.000 1.114 114 I CB 1.651 39.704 38.000 0.089 0.000 1.293 114 I HN -0.153 nan 8.210 nan 0.000 0.449 115 P HA 0.151 nan 4.420 nan 0.000 0.263 115 P C -0.947 176.421 177.300 0.113 0.000 1.195 115 P CA 0.034 63.202 63.100 0.113 0.000 0.762 115 P CB 0.643 32.431 31.700 0.146 0.000 0.799 116 V N 2.622 122.600 119.914 0.106 0.000 2.588 116 V HA 0.748 4.868 4.120 0.000 0.000 0.304 116 V C -0.112 176.045 176.094 0.105 0.000 1.042 116 V CA -0.908 61.459 62.300 0.112 0.000 0.877 116 V CB 1.934 33.826 31.823 0.115 0.000 0.996 116 V HN 0.603 nan 8.190 nan 0.000 0.425 117 A N 2.210 125.098 122.820 0.112 0.000 2.330 117 A HA 0.726 5.046 4.320 0.000 0.000 0.313 117 A C 0.474 178.164 177.584 0.175 0.000 1.124 117 A CA 0.117 52.214 52.037 0.099 0.000 0.774 117 A CB 1.584 20.615 19.000 0.051 0.000 1.198 117 A HN 1.053 nan 8.150 nan 0.000 0.465 118 T N -1.368 113.256 114.554 0.116 0.000 3.044 118 T HA 0.274 4.624 4.350 0.000 0.000 0.260 118 T C 0.155 174.746 174.700 -0.183 0.000 1.019 118 T CA 0.255 62.417 62.100 0.103 0.000 0.921 118 T CB -0.650 68.309 68.868 0.153 0.000 1.053 118 T HN 0.838 nan 8.240 nan 0.000 0.533 119 N N -0.871 117.657 118.700 -0.287 0.000 2.708 119 N HA 0.381 5.121 4.740 0.000 0.000 0.257 119 N C 0.491 175.634 175.510 -0.612 0.000 1.373 119 N CA -0.895 51.754 53.050 -0.669 0.000 0.843 119 N CB 1.155 39.380 38.487 -0.437 0.000 1.503 119 N HN -0.181 nan 8.380 nan 0.000 0.504 120 V N 0.111 119.593 119.914 -0.719 0.000 2.332 120 V HA -0.211 3.909 4.120 0.000 0.000 0.248 120 V C 2.452 178.513 176.094 -0.056 0.000 1.055 120 V CA 2.652 64.769 62.300 -0.304 0.000 1.038 120 V CB -1.403 30.335 31.823 -0.142 0.000 0.651 120 V HN 0.872 nan 8.190 nan 0.000 0.450 121 A N -0.030 122.749 122.820 -0.068 0.000 1.883 121 A HA -0.257 4.063 4.320 0.000 0.000 0.217 121 A C 2.403 180.038 177.584 0.085 0.000 1.186 121 A CA 2.695 54.758 52.037 0.042 0.000 0.624 121 A CB -1.030 17.942 19.000 -0.047 0.000 0.822 121 A HN 0.518 nan 8.150 nan 0.000 0.444 122 T N 0.068 114.602 114.554 -0.033 0.000 2.857 122 T HA 0.094 4.444 4.350 0.000 0.000 0.266 122 T C 2.185 176.936 174.700 0.086 0.000 1.048 122 T CA 1.283 63.379 62.100 -0.007 0.000 1.139 122 T CB -0.365 68.476 68.868 -0.045 0.000 0.874 122 T HN 0.593 nan 8.240 nan 0.000 0.455 123 A N 2.016 124.853 122.820 0.029 0.000 1.902 123 A HA -0.140 4.180 4.320 0.000 0.000 0.217 123 A C 2.133 179.843 177.584 0.210 0.000 1.181 123 A CA 1.603 53.621 52.037 -0.032 0.000 0.623 123 A CB -0.603 18.092 19.000 -0.507 0.000 0.818 123 A HN 0.302 nan 8.150 nan 0.000 0.443 124 D N -0.933 119.663 120.400 0.326 0.000 2.097 124 D HA -0.106 4.534 4.640 0.000 0.000 0.195 124 D C 1.597 178.007 176.300 0.183 0.000 0.989 124 D CA 1.039 55.235 54.000 0.326 0.000 0.827 124 D CB -0.423 40.587 40.800 0.350 0.000 0.966 124 D HN 0.410 nan 8.370 nan 0.000 0.456 125 F N 0.851 120.830 119.950 0.049 0.000 2.126 125 F HA -0.096 4.431 4.527 0.000 0.000 0.299 125 F C 2.403 178.211 175.800 0.013 0.000 1.096 125 F CA 0.694 58.710 58.000 0.027 0.000 1.255 125 F CB -0.364 38.653 39.000 0.027 0.000 0.997 125 F HN -0.049 nan 8.300 nan 0.000 0.479 126 I N -0.561 120.130 120.570 0.202 0.000 2.163 126 I HA -0.300 3.870 4.170 0.000 0.000 0.240 126 I C 2.472 178.551 176.117 -0.064 0.000 1.081 126 I CA 1.351 62.728 61.300 0.128 0.000 1.353 126 I CB -0.394 37.694 38.000 0.145 0.000 1.054 126 I HN 0.040 nan 8.210 nan 0.000 0.407 127 I N 0.260 120.653 120.570 -0.296 0.000 2.567 127 I HA -0.308 3.862 4.170 0.000 0.000 0.257 127 I C 2.078 177.919 176.117 -0.460 0.000 1.184 127 I CA 1.486 62.294 61.300 -0.820 0.000 1.451 127 I CB -0.000 37.573 38.000 -0.711 0.000 1.089 127 I HN 0.333 nan 8.210 nan 0.000 0.441 128 Q N -0.496 119.178 119.800 -0.211 0.000 2.392 128 Q HA 0.085 4.425 4.340 0.000 0.000 0.203 128 Q C 0.824 176.781 176.000 -0.072 0.000 0.917 128 Q CA -0.173 55.552 55.803 -0.129 0.000 0.939 128 Q CB 0.421 29.076 28.738 -0.139 0.000 1.063 128 Q HN 0.270 nan 8.270 nan 0.000 0.516 129 S N 1.546 117.237 115.700 -0.015 0.000 2.560 129 S HA 0.020 4.490 4.470 0.000 0.000 0.284 129 S C -1.369 173.246 174.600 0.025 0.000 1.327 129 S CA -1.265 56.953 58.200 0.030 0.000 1.055 129 S CB 0.682 63.958 63.200 0.126 0.000 0.868 129 S HN 0.152 nan 8.310 nan 0.000 0.506 130 P HA -0.150 nan 4.420 nan 0.000 0.216 130 P C 0.404 177.619 177.300 -0.142 0.000 1.153 130 P CA 1.451 64.438 63.100 -0.189 0.000 0.858 130 P CB -0.141 31.323 31.700 -0.394 0.000 0.789 131 H N -2.271 116.870 119.070 0.117 0.000 2.592 131 H HA 0.140 4.696 4.556 0.000 0.000 0.291 131 H C 1.391 176.796 175.328 0.127 0.000 1.052 131 H CA -0.425 55.686 56.048 0.104 0.000 1.175 131 H CB -0.940 28.865 29.762 0.073 0.000 1.378 131 H HN 0.129 nan 8.280 nan 0.000 0.576 132 F N 2.070 122.087 119.950 0.112 0.000 2.186 132 F HA -0.112 4.415 4.527 0.000 0.000 0.299 132 F C 1.413 177.290 175.800 0.128 0.000 1.090 132 F CA 1.113 59.164 58.000 0.085 0.000 1.307 132 F CB 0.244 39.267 39.000 0.038 0.000 1.019 132 F HN 0.097 nan 8.300 nan 0.000 0.489 133 N N 0.138 118.954 118.700 0.193 0.000 2.268 133 N HA 0.024 4.764 4.740 0.000 0.000 0.204 133 N C -0.620 174.943 175.510 0.088 0.000 1.124 133 N CA 0.167 53.312 53.050 0.158 0.000 0.838 133 N CB 0.148 38.755 38.487 0.201 0.000 0.994 133 N HN 0.253 nan 8.380 nan 0.000 0.489 134 D N 0.631 121.088 120.400 0.095 0.000 2.384 134 D HA 0.414 5.054 4.640 0.000 0.000 0.250 134 D C -0.134 176.175 176.300 0.016 0.000 1.029 134 D CA -0.512 53.533 54.000 0.075 0.000 0.990 134 D CB 1.487 42.376 40.800 0.149 0.000 1.175 134 D HN -0.002 nan 8.370 nan 0.000 0.532 135 A N 0.321 123.136 122.820 -0.007 0.000 2.366 135 A HA 0.510 4.830 4.320 0.000 0.000 0.272 135 A C -0.309 177.251 177.584 -0.040 0.000 1.135 135 A CA -0.435 51.589 52.037 -0.021 0.000 0.804 135 A CB 0.534 19.523 19.000 -0.017 0.000 1.064 135 A HN 0.328 nan 8.150 nan 0.000 0.499 136 V N 2.689 122.586 119.914 -0.029 0.000 2.686 136 V HA 0.465 4.585 4.120 0.000 0.000 0.306 136 V C -1.293 174.795 176.094 -0.010 0.000 1.065 136 V CA -0.953 61.326 62.300 -0.034 0.000 0.894 136 V CB 1.969 33.785 31.823 -0.012 0.000 1.004 136 V HN 0.854 nan 8.190 nan 0.000 0.424 137 D N 6.425 126.817 120.400 -0.012 0.000 2.308 137 D HA 0.476 5.116 4.640 0.000 0.000 0.251 137 D C 0.045 176.357 176.300 0.020 0.000 1.127 137 D CA 0.463 54.467 54.000 0.005 0.000 0.876 137 D CB 1.785 42.586 40.800 0.002 0.000 1.176 137 D HN 0.835 nan 8.370 nan 0.000 0.446 138 I N -1.883 118.707 120.570 0.033 0.000 2.785 138 I HA 0.440 4.610 4.170 0.000 0.000 0.302 138 I C -0.837 175.310 176.117 0.050 0.000 1.069 138 I CA -1.187 60.139 61.300 0.044 0.000 1.045 138 I CB 1.821 39.855 38.000 0.057 0.000 1.236 138 I HN 0.016 nan 8.210 nan 0.000 0.429 139 L N 5.593 126.843 121.223 0.044 0.000 2.281 139 L HA 0.545 4.885 4.340 0.000 0.000 0.285 139 L C -0.237 176.663 176.870 0.050 0.000 1.074 139 L CA -0.489 54.375 54.840 0.040 0.000 0.817 139 L CB 1.078 43.150 42.059 0.022 0.000 1.168 139 L HN 0.608 nan 8.230 nan 0.000 0.434 140 I N 1.900 122.513 120.570 0.071 0.000 2.892 140 I HA 0.643 4.813 4.170 0.000 0.000 0.306 140 I C -2.584 173.547 176.117 0.025 0.000 1.078 140 I CA -2.794 58.563 61.300 0.095 0.000 1.032 140 I CB 2.069 40.239 38.000 0.284 0.000 1.229 140 I HN 0.260 nan 8.210 nan 0.000 0.435 141 P HA -0.013 nan 4.420 nan 0.000 0.268 141 P C -0.916 176.399 177.300 0.025 0.000 1.205 141 P CA 0.199 63.206 63.100 -0.154 0.000 0.771 141 P CB 0.519 31.964 31.700 -0.426 0.000 0.858 142 D N 2.250 122.683 120.400 0.055 0.000 2.435 142 D HA -0.023 4.617 4.640 0.000 0.000 0.230 142 D C 0.908 177.315 176.300 0.178 0.000 1.215 142 D CA -0.382 53.693 54.000 0.125 0.000 0.947 142 D CB -0.467 40.383 40.800 0.083 0.000 1.048 142 D HN 0.271 nan 8.370 nan 0.000 0.512 143 Y N 3.524 123.911 120.300 0.147 0.000 2.165 143 Y HA -0.307 4.243 4.550 0.000 0.000 0.286 143 Y C 2.426 178.463 175.900 0.228 0.000 1.155 143 Y CA 2.967 61.192 58.100 0.209 0.000 1.164 143 Y CB -0.394 38.225 38.460 0.266 0.000 0.978 143 Y HN 0.490 nan 8.280 nan 0.000 0.513 144 Q N 0.273 120.171 119.800 0.164 0.000 2.045 144 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 144 Q C 2.412 178.396 176.000 -0.026 0.000 0.991 144 Q CA 3.212 59.046 55.803 0.051 0.000 0.851 144 Q CB -1.602 27.192 28.738 0.094 0.000 0.911 144 Q HN 0.641 nan 8.270 nan 0.000 0.418 145 R N -0.508 120.003 120.500 0.019 0.000 2.096 145 R HA -0.106 4.234 4.340 0.000 0.000 0.235 145 R C 2.168 178.453 176.300 -0.025 0.000 1.127 145 R CA 1.965 58.066 56.100 0.001 0.000 0.968 145 R CB -1.632 28.684 30.300 0.027 0.000 0.861 145 R HN 0.929 nan 8.270 nan 0.000 0.440 146 Y N 0.528 120.738 120.300 -0.149 0.000 2.114 146 Y HA -0.128 4.422 4.550 0.000 0.000 0.284 146 Y C 2.149 177.903 175.900 -0.242 0.000 1.143 146 Y CA 1.908 59.899 58.100 -0.181 0.000 1.135 146 Y CB -0.476 37.873 38.460 -0.186 0.000 0.980 146 Y HN 0.182 nan 8.280 nan 0.000 0.499 147 L N 1.055 121.983 121.223 -0.492 0.000 2.083 147 L HA -0.069 4.271 4.340 0.000 0.000 0.209 147 L C 2.493 179.162 176.870 -0.335 0.000 1.083 147 L CA 2.077 56.593 54.840 -0.540 0.000 0.752 147 L CB -1.337 40.433 42.059 -0.482 0.000 0.899 147 L HN 0.349 nan 8.230 nan 0.000 0.433 148 A N -0.933 121.753 122.820 -0.223 0.000 1.940 148 A HA -0.249 4.071 4.320 0.000 0.000 0.219 148 A C 1.987 179.480 177.584 -0.151 0.000 1.176 148 A CA 2.035 53.987 52.037 -0.142 0.000 0.631 148 A CB -0.805 18.142 19.000 -0.088 0.000 0.814 148 A HN 0.518 nan 8.150 nan 0.000 0.446 149 D N -0.827 119.459 120.400 -0.190 0.000 2.183 149 D HA -0.055 4.585 4.640 0.000 0.000 0.203 149 D C 2.159 178.342 176.300 -0.196 0.000 0.969 149 D CA 0.629 54.529 54.000 -0.168 0.000 0.842 149 D CB -0.186 40.520 40.800 -0.157 0.000 0.957 149 D HN 0.317 nan 8.370 nan 0.000 0.484 150 R N -0.188 120.135 120.500 -0.295 0.000 2.189 150 R HA 0.060 4.400 4.340 0.000 0.000 0.223 150 R C 0.848 177.052 176.300 -0.160 0.000 1.092 150 R CA 0.403 56.346 56.100 -0.261 0.000 0.989 150 R CB -0.003 30.073 30.300 -0.373 0.000 0.876 150 R HN 0.251 nan 8.270 nan 0.000 0.457 151 L N 0.000 121.138 121.223 -0.141 0.000 2.949 151 L HA 0.000 4.340 4.340 0.000 0.000 0.249 151 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 151 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502