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 1e7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLTGKLYKE EKQKFYDAQN GKCLICQREL NPDVQANHLD HDHELNGPKA DATA SEQUENCE GKVRGLLCNL CDAAEGQMKH KFNRSGLKGQ GVDYLEWLEN LLTYLKSDYT DATA SEQUENCE QNNIHPNFVG DKSKEFSRLG KEEMMAEMLQ RGFEYNESDT KTQLIASFKK DATA SEQUENCE QLRKSLK 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 L N 3.087 124.323 121.223 0.021 0.000 2.410 2 L HA 0.434 4.776 4.340 0.003 0.000 0.273 2 L C -0.849 176.038 176.870 0.029 0.000 1.152 2 L CA 0.116 54.968 54.840 0.019 0.000 0.855 2 L CB 0.811 42.875 42.059 0.009 0.000 1.129 2 L HN 0.796 nan 8.230 nan 0.000 0.463 3 L N 5.551 126.800 121.223 0.043 0.000 2.423 3 L HA 0.173 4.515 4.340 0.003 0.000 0.249 3 L C 0.684 177.598 176.870 0.073 0.000 1.276 3 L CA -0.092 54.796 54.840 0.080 0.000 1.199 3 L CB -0.480 41.662 42.059 0.138 0.000 1.407 3 L HN 0.698 nan 8.230 nan 0.000 0.410 4 T N 0.642 115.220 114.554 0.040 0.000 2.897 4 T HA 0.505 4.857 4.350 0.003 0.000 0.294 4 T C 1.055 175.775 174.700 0.032 0.000 1.004 4 T CA 0.719 62.830 62.100 0.017 0.000 1.106 4 T CB 1.067 69.938 68.868 0.006 0.000 0.949 4 T HN 0.811 nan 8.240 nan 0.000 0.520 5 G N 4.621 113.430 108.800 0.015 0.000 2.596 5 G HA2 -0.356 3.606 3.960 0.003 0.000 0.295 5 G HA3 -0.356 3.606 3.960 0.003 0.000 0.295 5 G C 0.862 175.803 174.900 0.068 0.000 1.240 5 G CA 0.840 45.955 45.100 0.025 0.000 0.985 5 G HN 1.125 nan 8.290 nan 0.000 0.555 6 K N 0.809 121.242 120.400 0.055 0.000 2.362 6 K HA 0.207 4.529 4.320 0.003 0.000 0.200 6 K C 2.505 179.147 176.600 0.070 0.000 1.046 6 K CA 1.613 57.938 56.287 0.064 0.000 0.952 6 K CB -0.190 32.331 32.500 0.034 0.000 0.753 6 K HN 0.493 nan 8.250 nan 0.000 0.466 7 L N 0.360 121.624 121.223 0.069 0.000 2.127 7 L HA -0.190 4.152 4.340 0.003 0.000 0.211 7 L C 2.586 179.513 176.870 0.095 0.000 1.089 7 L CA 1.327 56.205 54.840 0.063 0.000 0.757 7 L CB -0.655 41.437 42.059 0.055 0.000 0.899 7 L HN 0.218 nan 8.230 nan 0.000 0.434 8 Y N 1.187 121.488 120.300 0.002 0.000 2.145 8 Y HA -0.266 4.283 4.550 -0.001 0.000 0.286 8 Y C 2.545 178.454 175.900 0.016 0.000 1.145 8 Y CA 1.620 59.724 58.100 0.006 0.000 1.148 8 Y CB -0.076 38.376 38.460 -0.014 0.000 0.981 8 Y HN -0.009 nan 8.280 nan 0.000 0.507 9 K N 0.113 120.519 120.400 0.010 0.000 2.057 9 K HA -0.198 4.124 4.320 0.003 0.000 0.207 9 K C 1.953 178.502 176.600 -0.086 0.000 1.049 9 K CA 1.956 58.197 56.287 -0.076 0.000 0.931 9 K CB -0.233 32.276 32.500 0.015 0.000 0.714 9 K HN 0.472 nan 8.250 nan 0.000 0.440 10 E N 0.632 120.811 120.200 -0.035 0.000 2.150 10 E HA -0.206 4.146 4.350 0.003 0.000 0.193 10 E C 1.930 178.510 176.600 -0.033 0.000 0.985 10 E CA 0.901 57.283 56.400 -0.029 0.000 0.814 10 E CB 0.093 29.785 29.700 -0.013 0.000 0.752 10 E HN 0.237 nan 8.360 nan 0.000 0.466 11 E N 1.306 121.485 120.200 -0.035 0.000 2.106 11 E HA -0.143 4.209 4.350 0.003 0.000 0.192 11 E C 1.625 178.278 176.600 0.089 0.000 0.984 11 E CA 1.121 57.533 56.400 0.020 0.000 0.806 11 E CB 0.168 29.904 29.700 0.060 0.000 0.750 11 E HN 0.065 nan 8.360 nan 0.000 0.458 12 K N -0.123 120.252 120.400 -0.042 0.000 2.032 12 K HA -0.234 4.088 4.320 0.003 0.000 0.209 12 K C 2.274 178.925 176.600 0.086 0.000 1.048 12 K CA 1.540 57.832 56.287 0.008 0.000 0.927 12 K CB -0.156 32.267 32.500 -0.129 0.000 0.712 12 K HN 0.060 nan 8.250 nan 0.000 0.441 13 Q N 1.641 121.450 119.800 0.016 0.000 2.096 13 Q HA -0.156 4.186 4.340 0.003 0.000 0.204 13 Q C 1.621 177.666 176.000 0.075 0.000 0.982 13 Q CA 1.797 57.617 55.803 0.028 0.000 0.850 13 Q CB 0.078 28.801 28.738 -0.026 0.000 0.901 13 Q HN 0.166 nan 8.270 nan 0.000 0.422 14 K N -0.956 119.448 120.400 0.008 0.000 2.026 14 K HA -0.136 4.185 4.320 0.003 0.000 0.208 14 K C 1.912 178.456 176.600 -0.093 0.000 1.048 14 K CA 1.523 57.759 56.287 -0.085 0.000 0.929 14 K CB -0.260 32.121 32.500 -0.199 0.000 0.713 14 K HN 0.185 nan 8.250 nan 0.000 0.439 15 F N -0.318 119.655 119.950 0.038 0.000 2.186 15 F HA -0.170 4.358 4.527 0.002 0.000 0.299 15 F C 2.335 178.175 175.800 0.067 0.000 1.090 15 F CA 1.038 59.062 58.000 0.039 0.000 1.307 15 F CB -0.632 38.383 39.000 0.026 0.000 1.019 15 F HN 0.059 nan 8.300 nan 0.000 0.489 16 Y N 1.326 121.714 120.300 0.146 0.000 2.128 16 Y HA -0.299 4.254 4.550 0.005 0.000 0.284 16 Y C 2.178 178.108 175.900 0.049 0.000 1.154 16 Y CA 2.027 60.175 58.100 0.080 0.000 1.149 16 Y CB -0.506 37.982 38.460 0.046 0.000 0.976 16 Y HN -0.019 nan 8.280 nan 0.000 0.505 17 D N -0.079 120.450 120.400 0.214 0.000 2.117 17 D HA -0.145 4.497 4.640 0.003 0.000 0.198 17 D C 2.293 178.597 176.300 0.006 0.000 0.982 17 D CA 1.441 55.501 54.000 0.100 0.000 0.828 17 D CB -0.676 40.181 40.800 0.094 0.000 0.967 17 D HN 0.477 nan 8.370 nan 0.000 0.464 18 A N 0.729 123.550 122.820 0.002 0.000 1.933 18 A HA -0.192 4.130 4.320 0.003 0.000 0.218 18 A C 1.940 179.522 177.584 -0.004 0.000 1.175 18 A CA 1.247 53.276 52.037 -0.013 0.000 0.628 18 A CB -0.544 18.435 19.000 -0.034 0.000 0.814 18 A HN 0.223 nan 8.150 nan 0.000 0.444 19 Q N -1.251 118.547 119.800 -0.003 0.000 2.365 19 Q HA 0.028 4.370 4.340 0.003 0.000 0.203 19 Q C 0.220 176.151 176.000 -0.115 0.000 0.929 19 Q CA 0.158 55.941 55.803 -0.034 0.000 0.948 19 Q CB 0.014 28.745 28.738 -0.012 0.000 1.043 19 Q HN 0.690 nan 8.270 nan 0.000 0.505 20 N N 0.224 118.839 118.700 -0.141 0.000 2.721 20 N HA -0.229 4.513 4.740 0.003 0.000 0.249 20 N C 0.420 175.748 175.510 -0.302 0.000 1.072 20 N CA 1.129 54.078 53.050 -0.169 0.000 0.710 20 N CB -1.291 37.141 38.487 -0.092 0.000 0.993 20 N HN 0.539 nan 8.380 nan 0.000 0.547 21 G N -1.612 106.816 108.800 -0.620 0.000 2.153 21 G HA2 -0.325 3.637 3.960 0.003 0.000 0.252 21 G HA3 -0.325 3.637 3.960 0.003 0.000 0.252 21 G C -0.234 174.448 174.900 -0.363 0.000 0.994 21 G CA 0.838 45.408 45.100 -0.883 0.000 0.698 21 G HN 0.518 nan 8.290 nan 0.000 0.521 22 K N -0.300 119.967 120.400 -0.222 0.000 2.207 22 K HA 0.547 4.869 4.320 0.003 0.000 0.255 22 K C 0.405 176.972 176.600 -0.055 0.000 0.941 22 K CA -0.852 55.376 56.287 -0.098 0.000 0.825 22 K CB 1.686 34.144 32.500 -0.069 0.000 1.119 22 K HN 0.298 nan 8.250 nan 0.000 0.430 23 C N 3.544 122.832 119.300 -0.021 0.000 2.653 23 C HA 0.132 4.594 4.460 0.003 0.000 0.421 23 C C 2.146 177.132 174.990 -0.007 0.000 1.334 23 C CA -0.388 58.629 59.018 -0.002 0.000 1.885 23 C CB -1.138 26.607 27.740 0.009 0.000 2.645 23 C HN 0.829 nan 8.230 nan 0.000 0.601 24 L N 5.070 126.290 121.223 -0.005 0.000 2.275 24 L HA -0.082 4.260 4.340 0.003 0.000 0.215 24 L C 1.806 178.673 176.870 -0.005 0.000 1.119 24 L CA 1.335 56.172 54.840 -0.005 0.000 0.790 24 L CB -0.311 41.742 42.059 -0.010 0.000 0.919 24 L HN 0.761 nan 8.230 nan 0.000 0.443 25 I N -1.236 119.332 120.570 -0.003 0.000 2.962 25 I HA -0.156 4.016 4.170 0.003 0.000 0.246 25 I C 2.522 178.638 176.117 -0.001 0.000 1.091 25 I CA 0.571 61.870 61.300 -0.002 0.000 1.469 25 I CB -0.335 37.666 38.000 0.002 0.000 1.324 25 I HN 0.329 nan 8.210 nan 0.000 0.461 26 C N 0.261 119.561 119.300 0.001 0.000 2.481 26 C HA 0.118 4.580 4.460 0.003 0.000 0.275 26 C C 1.419 176.409 174.990 -0.001 0.000 1.419 26 C CA -0.331 58.688 59.018 0.002 0.000 1.773 26 C CB -0.327 27.416 27.740 0.005 0.000 1.862 26 C HN 0.703 nan 8.230 nan 0.000 0.530 27 Q N -0.618 119.180 119.800 -0.004 0.000 2.342 27 Q HA -0.192 4.150 4.340 0.003 0.000 0.196 27 Q C 0.077 176.072 176.000 -0.008 0.000 0.629 27 Q CA 1.533 57.331 55.803 -0.008 0.000 1.365 27 Q CB -1.665 27.068 28.738 -0.008 0.000 1.406 27 Q HN 0.838 nan 8.270 nan 0.000 0.840 28 R N 1.198 121.698 120.500 -0.001 0.000 2.637 28 R HA 0.330 4.671 4.340 0.003 0.000 0.269 28 R C 0.471 176.771 176.300 0.000 0.000 1.089 28 R CA -0.611 55.490 56.100 0.002 0.000 1.177 28 R CB 0.401 30.707 30.300 0.010 0.000 1.091 28 R HN -0.012 nan 8.270 nan 0.000 0.540 29 E N 1.455 121.657 120.200 0.005 0.000 2.415 29 E HA -0.020 4.332 4.350 0.003 0.000 0.263 29 E C -0.515 176.107 176.600 0.037 0.000 0.995 29 E CA 0.170 56.575 56.400 0.008 0.000 0.915 29 E CB 0.365 30.077 29.700 0.020 0.000 0.951 29 E HN 0.278 nan 8.360 nan 0.000 0.449 30 L N 3.605 124.857 121.223 0.049 0.000 2.476 30 L HA 0.101 4.443 4.340 0.003 0.000 0.264 30 L C 0.988 177.960 176.870 0.171 0.000 1.224 30 L CA -0.382 54.531 54.840 0.122 0.000 0.821 30 L CB 0.204 42.373 42.059 0.184 0.000 1.101 30 L HN 0.594 nan 8.230 nan 0.000 0.488 31 N N 2.503 121.297 118.700 0.158 0.000 2.447 31 N HA 0.011 4.753 4.740 0.003 0.000 0.263 31 N C -1.698 173.902 175.510 0.151 0.000 1.226 31 N CA -1.292 51.833 53.050 0.123 0.000 0.906 31 N CB 1.084 39.622 38.487 0.085 0.000 1.060 31 N HN 0.289 nan 8.380 nan 0.000 0.468 32 P HA -0.073 nan 4.420 nan 0.000 0.230 32 P C -0.150 177.095 177.300 -0.091 0.000 1.158 32 P CA 0.542 63.675 63.100 0.056 0.000 0.769 32 P CB 0.134 31.881 31.700 0.079 0.000 0.807 33 D N 0.582 120.954 120.400 -0.047 0.000 2.416 33 D HA 0.017 4.659 4.640 0.003 0.000 0.240 33 D C 1.321 177.557 176.300 -0.107 0.000 1.250 33 D CA -0.196 53.760 54.000 -0.074 0.000 0.967 33 D CB 0.187 40.970 40.800 -0.028 0.000 1.059 33 D HN -0.230 nan 8.370 nan 0.000 0.512 34 V N 3.668 123.438 119.914 -0.240 0.000 2.324 34 V HA -0.263 3.859 4.120 0.003 0.000 0.250 34 V C 2.240 178.268 176.094 -0.110 0.000 1.060 34 V CA 1.568 63.697 62.300 -0.286 0.000 1.042 34 V CB -0.379 31.179 31.823 -0.442 0.000 0.650 34 V HN 0.584 nan 8.190 nan 0.000 0.450 35 Q N -0.536 119.209 119.800 -0.092 0.000 2.436 35 Q HA 0.064 4.405 4.340 0.003 0.000 0.209 35 Q C 2.244 178.224 176.000 -0.034 0.000 0.965 35 Q CA 1.199 56.968 55.803 -0.058 0.000 0.910 35 Q CB -0.433 28.281 28.738 -0.041 0.000 0.980 35 Q HN 0.684 nan 8.270 nan 0.000 0.491 36 A N 1.018 123.827 122.820 -0.017 0.000 2.119 36 A HA -0.052 4.270 4.320 0.003 0.000 0.217 36 A C 0.999 178.605 177.584 0.038 0.000 1.153 36 A CA 0.184 52.225 52.037 0.007 0.000 0.692 36 A CB -0.046 18.971 19.000 0.027 0.000 0.799 36 A HN 0.241 nan 8.150 nan 0.000 0.458 37 N N 0.088 118.822 118.700 0.056 0.000 2.408 37 N HA 0.153 4.895 4.740 0.003 0.000 0.260 37 N C -0.758 174.804 175.510 0.088 0.000 1.242 37 N CA -0.015 53.116 53.050 0.135 0.000 0.959 37 N CB 0.169 38.744 38.487 0.146 0.000 1.201 37 N HN 0.402 nan 8.380 nan 0.000 0.511 38 H N 0.776 119.874 119.070 0.046 0.000 2.476 38 H HA 0.211 4.770 4.556 0.006 0.000 0.328 38 H C -0.480 174.861 175.328 0.023 0.000 1.073 38 H CA -0.668 55.412 56.048 0.054 0.000 1.229 38 H CB 1.920 31.721 29.762 0.064 0.000 1.432 38 H HN 0.204 nan 8.280 nan 0.000 0.477 39 L N 4.622 125.900 121.223 0.092 0.000 2.302 39 L HA 0.113 4.455 4.340 0.003 0.000 0.285 39 L C 0.020 176.953 176.870 0.105 0.000 1.090 39 L CA -0.270 54.579 54.840 0.016 0.000 0.866 39 L CB -0.005 41.998 42.059 -0.093 0.000 1.244 39 L HN 0.557 nan 8.230 nan 0.000 0.435 40 D N 3.589 124.026 120.400 0.063 0.000 2.339 40 D HA 0.268 4.910 4.640 0.003 0.000 0.245 40 D C -0.546 175.819 176.300 0.108 0.000 1.115 40 D CA 0.367 54.433 54.000 0.109 0.000 0.917 40 D CB 0.548 41.379 40.800 0.051 0.000 1.192 40 D HN 0.645 nan 8.370 nan 0.000 0.428 41 H N 0.183 119.210 119.070 -0.071 0.000 3.016 41 H HA 0.284 4.841 4.556 0.002 0.000 0.362 41 H C -1.332 173.879 175.328 -0.193 0.000 1.233 41 H CA -0.907 55.058 56.048 -0.137 0.000 1.124 41 H CB 0.877 30.546 29.762 -0.154 0.000 1.850 41 H HN 0.286 nan 8.280 nan 0.000 0.549 42 D N 0.690 120.982 120.400 -0.181 0.000 2.371 42 D HA 0.027 4.669 4.640 0.003 0.000 0.256 42 D C 0.220 176.321 176.300 -0.331 0.000 1.193 42 D CA 0.155 54.053 54.000 -0.170 0.000 0.881 42 D CB 0.403 41.191 40.800 -0.021 0.000 1.143 42 D HN 0.584 nan 8.370 nan 0.000 0.473 43 H N 1.776 120.694 119.070 -0.254 0.000 2.556 43 H HA 0.085 4.641 4.556 0.001 0.000 0.268 43 H C 0.308 175.609 175.328 -0.045 0.000 0.996 43 H CA 0.235 56.167 56.048 -0.194 0.000 1.157 43 H CB 0.273 29.928 29.762 -0.179 0.000 1.355 43 H HN 0.421 nan 8.280 nan 0.000 0.597 44 E N 0.632 120.868 120.200 0.060 0.000 2.415 44 E HA -0.006 4.346 4.350 0.003 0.000 0.262 44 E C 0.491 177.125 176.600 0.057 0.000 1.038 44 E CA 0.020 56.455 56.400 0.057 0.000 0.921 44 E CB 0.892 30.620 29.700 0.046 0.000 0.950 44 E HN 0.396 nan 8.360 nan 0.000 0.438 45 L N 1.650 122.905 121.223 0.053 0.000 2.664 45 L HA 0.176 4.517 4.340 0.003 0.000 0.233 45 L C 0.240 177.134 176.870 0.040 0.000 1.113 45 L CA 0.072 54.941 54.840 0.049 0.000 0.896 45 L CB 0.120 42.208 42.059 0.048 0.000 1.163 45 L HN 0.368 nan 8.230 nan 0.000 0.497 46 N N 0.202 118.924 118.700 0.037 0.000 2.240 46 N HA 0.584 5.326 4.740 0.003 0.000 0.302 46 N C -0.071 175.457 175.510 0.031 0.000 1.106 46 N CA 0.417 53.485 53.050 0.031 0.000 0.778 46 N CB 2.595 41.099 38.487 0.028 0.000 1.431 46 N HN 0.093 nan 8.380 nan 0.000 0.479 47 G N 1.418 110.235 108.800 0.028 0.000 2.710 47 G HA2 -0.160 3.802 3.960 0.003 0.000 0.668 47 G HA3 -0.160 3.802 3.960 0.003 0.000 0.668 47 G C -2.029 172.888 174.900 0.029 0.000 1.320 47 G CA -0.732 44.385 45.100 0.028 0.000 0.860 47 G HN 0.402 nan 8.290 nan 0.000 0.538 48 P HA 0.000 nan 4.420 nan 0.000 0.222 48 P C 1.259 178.578 177.300 0.033 0.000 1.147 48 P CA 1.352 64.469 63.100 0.029 0.000 0.790 48 P CB 0.003 31.719 31.700 0.026 0.000 0.780 49 K N -0.425 119.996 120.400 0.034 0.000 2.400 49 K HA 0.248 4.570 4.320 0.003 0.000 0.194 49 K C 1.027 177.652 176.600 0.042 0.000 1.033 49 K CA -0.122 56.187 56.287 0.038 0.000 1.021 49 K CB 0.014 32.535 32.500 0.036 0.000 0.808 49 K HN 0.015 nan 8.250 nan 0.000 0.505 50 A N 1.247 124.092 122.820 0.042 0.000 2.548 50 A HA 0.327 4.649 4.320 0.003 0.000 0.247 50 A C 1.322 178.943 177.584 0.060 0.000 1.067 50 A CA 0.859 52.925 52.037 0.048 0.000 0.757 50 A CB -0.636 18.391 19.000 0.043 0.000 0.996 50 A HN 0.544 nan 8.150 nan 0.000 0.504 51 G N 1.804 110.656 108.800 0.087 0.000 2.184 51 G HA2 -0.243 3.719 3.960 0.003 0.000 0.264 51 G HA3 -0.243 3.719 3.960 0.003 0.000 0.264 51 G C 0.352 175.330 174.900 0.130 0.000 0.975 51 G CA 0.654 45.834 45.100 0.132 0.000 0.642 51 G HN 0.761 nan 8.290 nan 0.000 0.536 52 K N 1.107 121.564 120.400 0.097 0.000 2.350 52 K HA 0.436 4.758 4.320 0.003 0.000 0.279 52 K C 1.115 177.775 176.600 0.101 0.000 1.027 52 K CA 0.112 56.450 56.287 0.085 0.000 0.969 52 K CB 1.726 34.266 32.500 0.067 0.000 0.954 52 K HN 0.802 nan 8.250 nan 0.000 0.474 53 V N 1.078 121.048 119.914 0.094 0.000 2.715 53 V HA 0.171 4.293 4.120 0.003 0.000 0.299 53 V C 1.120 177.207 176.094 -0.013 0.000 1.054 53 V CA -0.112 62.223 62.300 0.058 0.000 1.077 53 V CB 0.752 32.606 31.823 0.052 0.000 0.972 53 V HN 0.713 nan 8.190 nan 0.000 0.484 54 R N 3.075 123.510 120.500 -0.108 0.000 2.146 54 R HA 0.526 4.868 4.340 0.003 0.000 0.206 54 R C 0.934 176.991 176.300 -0.406 0.000 1.049 54 R CA 0.652 56.661 56.100 -0.152 0.000 1.029 54 R CB 0.608 30.861 30.300 -0.078 0.000 0.949 54 R HN 1.124 nan 8.270 nan 0.000 0.471 55 G N 0.493 108.870 108.800 -0.705 0.000 2.350 55 G HA2 0.106 4.068 3.960 0.003 0.000 0.282 55 G HA3 0.106 4.068 3.960 0.003 0.000 0.282 55 G C -2.319 172.265 174.900 -0.526 0.000 1.314 55 G CA -0.965 43.490 45.100 -1.074 0.000 0.915 55 G HN -0.012 nan 8.290 nan 0.000 0.499 56 L N 0.596 121.652 121.223 -0.278 0.000 2.287 56 L HA 0.840 5.182 4.340 0.003 0.000 0.287 56 L C -0.247 176.625 176.870 0.003 0.000 1.022 56 L CA -0.631 54.174 54.840 -0.059 0.000 0.814 56 L CB 1.023 43.129 42.059 0.078 0.000 1.217 56 L HN 0.560 nan 8.230 nan 0.000 0.420 57 L N 3.831 125.079 121.223 0.042 0.000 2.319 57 L HA 0.584 4.925 4.340 0.003 0.000 0.267 57 L C 0.064 176.986 176.870 0.086 0.000 1.011 57 L CA -1.069 53.798 54.840 0.046 0.000 0.818 57 L CB 1.872 43.947 42.059 0.027 0.000 1.316 57 L HN 0.747 nan 8.230 nan 0.000 0.432 58 C N -0.260 119.073 119.300 0.054 0.000 2.639 58 C HA 0.131 4.593 4.460 0.003 0.000 0.360 58 C C 1.913 176.912 174.990 0.014 0.000 1.351 58 C CA -0.470 58.588 59.018 0.066 0.000 2.408 58 C CB 0.249 28.016 27.740 0.045 0.000 2.517 58 C HN 0.997 nan 8.230 nan 0.000 0.696 59 N N 1.506 120.229 118.700 0.039 0.000 2.166 59 N HA -0.169 4.573 4.740 0.003 0.000 0.186 59 N C 1.354 176.778 175.510 -0.143 0.000 1.019 59 N CA 1.825 54.816 53.050 -0.100 0.000 0.856 59 N CB -0.705 37.826 38.487 0.074 0.000 0.993 59 N HN 0.889 nan 8.380 nan 0.000 0.426 60 L N 0.150 121.342 121.223 -0.051 0.000 2.056 60 L HA -0.069 4.272 4.340 0.003 0.000 0.207 60 L C 2.597 179.439 176.870 -0.047 0.000 1.078 60 L CA 0.960 55.777 54.840 -0.038 0.000 0.749 60 L CB -0.590 41.464 42.059 -0.008 0.000 0.901 60 L HN 0.224 nan 8.230 nan 0.000 0.433 61 C N -0.173 119.103 119.300 -0.041 0.000 2.446 61 C HA -0.163 4.299 4.460 0.003 0.000 0.277 61 C C 2.506 177.466 174.990 -0.050 0.000 1.275 61 C CA 0.874 59.874 59.018 -0.029 0.000 1.727 61 C CB -0.651 27.081 27.740 -0.013 0.000 2.010 61 C HN 0.580 nan 8.230 nan 0.000 0.486 62 D N 0.786 121.118 120.400 -0.114 0.000 2.104 62 D HA -0.121 4.521 4.640 0.003 0.000 0.194 62 D C 2.150 178.379 176.300 -0.119 0.000 0.994 62 D CA 1.691 55.606 54.000 -0.142 0.000 0.830 62 D CB -0.080 40.515 40.800 -0.343 0.000 0.959 62 D HN 0.404 nan 8.370 nan 0.000 0.452 63 A N 0.313 123.046 122.820 -0.145 0.000 1.898 63 A HA 0.060 4.382 4.320 0.003 0.000 0.216 63 A C 2.340 179.905 177.584 -0.032 0.000 1.181 63 A CA 2.010 53.998 52.037 -0.082 0.000 0.620 63 A CB -1.031 17.925 19.000 -0.074 0.000 0.819 63 A HN 0.325 nan 8.150 nan 0.000 0.442 64 A N -0.195 122.614 122.820 -0.018 0.000 1.902 64 A HA -0.187 4.135 4.320 0.003 0.000 0.217 64 A C 2.045 179.652 177.584 0.037 0.000 1.181 64 A CA 1.792 53.838 52.037 0.015 0.000 0.623 64 A CB -0.586 18.426 19.000 0.019 0.000 0.818 64 A HN 0.691 nan 8.150 nan 0.000 0.443 65 E N -0.327 119.891 120.200 0.030 0.000 2.058 65 E HA -0.172 4.179 4.350 0.003 0.000 0.194 65 E C 2.019 178.651 176.600 0.052 0.000 0.997 65 E CA 1.382 57.817 56.400 0.058 0.000 0.801 65 E CB -0.488 29.238 29.700 0.044 0.000 0.746 65 E HN 0.488 nan 8.360 nan 0.000 0.450 66 G N 0.303 109.110 108.800 0.011 0.000 2.408 66 G HA2 -0.237 3.725 3.960 0.003 0.000 0.217 66 G HA3 -0.237 3.725 3.960 0.003 0.000 0.217 66 G C 1.562 176.469 174.900 0.011 0.000 1.150 66 G CA 0.369 45.458 45.100 -0.018 0.000 0.776 66 G HN 0.187 nan 8.290 nan 0.000 0.542 67 Q N -0.194 119.624 119.800 0.031 0.000 2.079 67 Q HA 0.041 4.382 4.340 0.003 0.000 0.200 67 Q C 2.647 178.712 176.000 0.108 0.000 0.974 67 Q CA 1.043 56.886 55.803 0.068 0.000 0.840 67 Q CB -0.273 28.498 28.738 0.054 0.000 0.898 67 Q HN 0.519 nan 8.270 nan 0.000 0.430 68 M N 0.189 119.859 119.600 0.116 0.000 2.175 68 M HA -0.155 4.327 4.480 0.003 0.000 0.264 68 M C 2.116 178.497 176.300 0.135 0.000 1.063 68 M CA 1.188 56.592 55.300 0.174 0.000 1.119 68 M CB -0.130 32.614 32.600 0.240 0.000 1.377 68 M HN -0.082 nan 8.290 nan 0.000 0.415 69 K N -0.123 120.289 120.400 0.020 0.000 2.057 69 K HA -0.219 4.102 4.320 0.003 0.000 0.207 69 K C 1.860 178.389 176.600 -0.117 0.000 1.049 69 K CA 1.770 57.894 56.287 -0.271 0.000 0.931 69 K CB -0.401 31.932 32.500 -0.278 0.000 0.714 69 K HN 0.328 nan 8.250 nan 0.000 0.440 70 H N 0.437 119.443 119.070 -0.106 0.000 2.353 70 H HA -0.009 4.551 4.556 0.006 0.000 0.300 70 H C 1.408 176.693 175.328 -0.073 0.000 1.090 70 H CA 1.880 57.875 56.048 -0.089 0.000 1.327 70 H CB 0.200 29.921 29.762 -0.068 0.000 1.383 70 H HN 0.036 nan 8.280 nan 0.000 0.508 71 K N -0.193 120.176 120.400 -0.050 0.000 2.097 71 K HA -0.136 4.186 4.320 0.003 0.000 0.206 71 K C 2.205 178.714 176.600 -0.151 0.000 1.049 71 K CA 1.083 57.306 56.287 -0.107 0.000 0.933 71 K CB -0.791 31.721 32.500 0.020 0.000 0.717 71 K HN 0.333 nan 8.250 nan 0.000 0.442 72 F N 2.879 122.683 119.950 -0.242 0.000 2.146 72 F HA -0.153 4.375 4.527 0.002 0.000 0.298 72 F C 1.671 177.269 175.800 -0.337 0.000 1.096 72 F CA 1.304 59.102 58.000 -0.337 0.000 1.275 72 F CB -0.216 38.604 39.000 -0.300 0.000 1.008 72 F HN 0.040 nan 8.300 nan 0.000 0.480 73 N N 0.354 118.891 118.700 -0.272 0.000 2.289 73 N HA -0.119 4.623 4.740 0.003 0.000 0.184 73 N C 1.487 176.766 175.510 -0.384 0.000 1.016 73 N CA 0.877 53.738 53.050 -0.314 0.000 0.872 73 N CB -0.283 38.092 38.487 -0.186 0.000 0.973 73 N HN 0.250 nan 8.380 nan 0.000 0.433 74 R N 0.109 120.360 120.500 -0.414 0.000 2.334 74 R HA 0.186 4.528 4.340 0.003 0.000 0.216 74 R C 1.666 177.773 176.300 -0.322 0.000 0.905 74 R CA 0.136 56.021 56.100 -0.359 0.000 1.064 74 R CB -0.349 29.706 30.300 -0.408 0.000 1.046 74 R HN 0.303 nan 8.270 nan 0.000 0.508 75 S N -0.823 114.635 115.700 -0.403 0.000 2.453 75 S HA 0.028 4.500 4.470 0.003 0.000 0.231 75 S C 1.533 175.933 174.600 -0.333 0.000 1.005 75 S CA 0.959 58.938 58.200 -0.368 0.000 0.949 75 S CB 0.147 63.039 63.200 -0.512 0.000 0.774 75 S HN 0.418 nan 8.310 nan 0.000 0.510 76 G N 0.897 109.478 108.800 -0.366 0.000 2.213 76 G HA2 -0.236 3.726 3.960 0.003 0.000 0.226 76 G HA3 -0.236 3.726 3.960 0.003 0.000 0.226 76 G C 0.659 175.367 174.900 -0.320 0.000 0.992 76 G CA 0.255 45.187 45.100 -0.280 0.000 0.632 76 G HN 0.478 nan 8.290 nan 0.000 0.511 77 L N 0.323 121.250 121.223 -0.495 0.000 2.093 77 L HA 0.091 4.433 4.340 0.003 0.000 0.208 77 L C 2.751 179.384 176.870 -0.395 0.000 1.085 77 L CA 1.946 56.499 54.840 -0.478 0.000 0.755 77 L CB -0.357 41.251 42.059 -0.752 0.000 0.904 77 L HN 0.319 nan 8.230 nan 0.000 0.435 78 K N 0.377 120.442 120.400 -0.558 0.000 2.032 78 K HA -0.160 4.162 4.320 0.003 0.000 0.209 78 K C 1.983 178.503 176.600 -0.134 0.000 1.048 78 K CA 1.514 57.633 56.287 -0.279 0.000 0.927 78 K CB -0.359 31.962 32.500 -0.297 0.000 0.712 78 K HN 0.338 nan 8.250 nan 0.000 0.441 79 G N 0.123 108.829 108.800 -0.157 0.000 2.509 79 G HA2 -0.186 3.775 3.960 0.003 0.000 0.218 79 G HA3 -0.186 3.775 3.960 0.003 0.000 0.218 79 G C 1.133 175.991 174.900 -0.071 0.000 1.124 79 G CA 0.177 45.219 45.100 -0.097 0.000 0.776 79 G HN 0.311 nan 8.290 nan 0.000 0.547 80 Q N -0.206 119.546 119.800 -0.080 0.000 2.320 80 Q HA 0.176 4.518 4.340 0.003 0.000 0.201 80 Q C 1.634 177.629 176.000 -0.009 0.000 0.910 80 Q CA 0.519 56.295 55.803 -0.044 0.000 0.946 80 Q CB 0.545 29.251 28.738 -0.052 0.000 1.062 80 Q HN 0.522 nan 8.270 nan 0.000 0.503 81 G N 0.404 109.204 108.800 0.001 0.000 2.141 81 G HA2 -0.243 3.719 3.960 0.003 0.000 0.242 81 G HA3 -0.243 3.719 3.960 0.003 0.000 0.242 81 G C 0.202 175.150 174.900 0.079 0.000 0.982 81 G CA 0.187 45.308 45.100 0.036 0.000 0.662 81 G HN 0.230 nan 8.290 nan 0.000 0.527 82 V N 0.877 120.852 119.914 0.101 0.000 2.530 82 V HA 0.421 4.543 4.120 0.003 0.000 0.282 82 V C 0.575 176.863 176.094 0.324 0.000 1.048 82 V CA 0.099 62.523 62.300 0.206 0.000 0.997 82 V CB 1.609 33.564 31.823 0.221 0.000 0.987 82 V HN 0.434 nan 8.190 nan 0.000 0.477 83 D N 2.638 123.195 120.400 0.261 0.000 2.277 83 D HA 0.142 4.783 4.640 0.003 0.000 0.249 83 D C 0.586 176.961 176.300 0.125 0.000 1.134 83 D CA -0.277 53.846 54.000 0.204 0.000 0.863 83 D CB 0.728 41.599 40.800 0.119 0.000 1.143 83 D HN 0.496 nan 8.370 nan 0.000 0.458 84 Y N 4.185 124.334 120.300 -0.251 0.000 2.081 84 Y HA -0.222 4.330 4.550 0.003 0.000 0.280 84 Y C 1.440 177.156 175.900 -0.308 0.000 1.163 84 Y CA 1.752 59.372 58.100 -0.801 0.000 1.135 84 Y CB -0.378 37.686 38.460 -0.660 0.000 0.970 84 Y HN 0.564 nan 8.280 nan 0.000 0.498 85 L N -0.238 120.852 121.223 -0.223 0.000 2.083 85 L HA -0.215 4.127 4.340 0.003 0.000 0.209 85 L C 2.366 179.143 176.870 -0.156 0.000 1.083 85 L CA 1.800 56.485 54.840 -0.258 0.000 0.752 85 L CB -0.646 41.340 42.059 -0.122 0.000 0.899 85 L HN 0.284 nan 8.230 nan 0.000 0.433 86 E N -0.743 119.428 120.200 -0.049 0.000 2.077 86 E HA -0.268 4.084 4.350 0.003 0.000 0.193 86 E C 1.933 178.542 176.600 0.015 0.000 0.989 86 E CA 1.498 57.896 56.400 -0.003 0.000 0.800 86 E CB -0.229 29.501 29.700 0.051 0.000 0.746 86 E HN 0.503 nan 8.360 nan 0.000 0.452 87 W N 1.584 122.808 121.300 -0.127 0.000 2.358 87 W HA -0.137 4.524 4.660 0.002 0.000 0.303 87 W C 1.767 178.203 176.519 -0.139 0.000 1.208 87 W CA 1.216 58.514 57.345 -0.080 0.000 1.274 87 W CB -0.155 29.315 29.460 0.016 0.000 1.138 87 W HN -0.038 nan 8.180 nan 0.000 0.515 88 L N 0.262 121.383 121.223 -0.171 0.000 2.046 88 L HA -0.222 4.120 4.340 0.003 0.000 0.208 88 L C 2.467 179.168 176.870 -0.282 0.000 1.077 88 L CA 1.949 56.604 54.840 -0.309 0.000 0.747 88 L CB -0.952 40.877 42.059 -0.384 0.000 0.896 88 L HN -0.018 nan 8.230 nan 0.000 0.432 89 E N 0.585 120.660 120.200 -0.207 0.000 2.077 89 E HA -0.210 4.142 4.350 0.003 0.000 0.193 89 E C 1.901 178.408 176.600 -0.155 0.000 0.989 89 E CA 1.452 57.762 56.400 -0.149 0.000 0.800 89 E CB -0.021 29.619 29.700 -0.102 0.000 0.746 89 E HN 0.333 nan 8.360 nan 0.000 0.452 90 N N 0.059 118.644 118.700 -0.192 0.000 2.188 90 N HA -0.133 4.609 4.740 0.003 0.000 0.184 90 N C 1.727 177.086 175.510 -0.251 0.000 1.018 90 N CA 0.970 53.907 53.050 -0.189 0.000 0.858 90 N CB -0.415 37.960 38.487 -0.187 0.000 0.989 90 N HN 0.219 nan 8.380 nan 0.000 0.426 91 L N 1.008 121.953 121.223 -0.463 0.000 2.017 91 L HA -0.038 4.304 4.340 0.003 0.000 0.208 91 L C 1.997 178.788 176.870 -0.132 0.000 1.073 91 L CA 1.293 55.872 54.840 -0.435 0.000 0.745 91 L CB -0.684 40.921 42.059 -0.756 0.000 0.894 91 L HN 0.079 nan 8.230 nan 0.000 0.432 92 L N -0.997 120.141 121.223 -0.143 0.000 1.970 92 L HA -0.274 4.068 4.340 0.003 0.000 0.212 92 L C 2.426 179.280 176.870 -0.026 0.000 1.071 92 L CA 2.170 56.968 54.840 -0.070 0.000 0.751 92 L CB -1.009 41.003 42.059 -0.079 0.000 0.889 92 L HN 0.300 nan 8.230 nan 0.000 0.432 93 T N -1.336 113.199 114.554 -0.031 0.000 2.685 93 T HA -0.319 4.033 4.350 0.003 0.000 0.268 93 T C 1.615 176.339 174.700 0.039 0.000 1.034 93 T CA 2.001 64.096 62.100 -0.009 0.000 1.149 93 T CB -0.509 68.352 68.868 -0.011 0.000 0.860 93 T HN 0.364 nan 8.240 nan 0.000 0.449 94 Y N 1.625 121.897 120.300 -0.046 0.000 2.145 94 Y HA -0.077 4.475 4.550 0.003 0.000 0.286 94 Y C 1.999 177.965 175.900 0.111 0.000 1.145 94 Y CA 1.232 59.353 58.100 0.035 0.000 1.148 94 Y CB -0.486 37.960 38.460 -0.023 0.000 0.981 94 Y HN 0.140 nan 8.280 nan 0.000 0.507 95 L N -0.032 121.214 121.223 0.038 0.000 2.291 95 L HA -0.133 4.209 4.340 0.003 0.000 0.214 95 L C 2.055 178.906 176.870 -0.032 0.000 1.120 95 L CA 1.241 56.064 54.840 -0.028 0.000 0.799 95 L CB -0.364 41.716 42.059 0.034 0.000 0.925 95 L HN 0.138 nan 8.230 nan 0.000 0.446 96 K N -0.661 119.708 120.400 -0.051 0.000 2.426 96 K HA 0.089 4.411 4.320 0.003 0.000 0.193 96 K C 0.796 177.302 176.600 -0.157 0.000 1.028 96 K CA -0.151 56.089 56.287 -0.079 0.000 1.047 96 K CB 0.286 32.747 32.500 -0.065 0.000 0.821 96 K HN 0.117 nan 8.250 nan 0.000 0.513 97 S N 1.576 117.125 115.700 -0.251 0.000 2.584 97 S HA -0.037 4.435 4.470 0.003 0.000 0.270 97 S C -0.079 174.094 174.600 -0.711 0.000 1.346 97 S CA -0.343 57.561 58.200 -0.493 0.000 1.018 97 S CB 0.637 63.449 63.200 -0.646 0.000 0.899 97 S HN 0.152 nan 8.310 nan 0.000 0.542 98 D N 0.646 120.683 120.400 -0.604 0.000 2.380 98 D HA 0.179 4.821 4.640 0.003 0.000 0.230 98 D C -0.688 175.290 176.300 -0.537 0.000 1.154 98 D CA -0.230 53.504 54.000 -0.442 0.000 0.859 98 D CB 0.119 40.777 40.800 -0.236 0.000 1.045 98 D HN 0.478 nan 8.370 nan 0.000 0.495 99 Y N 1.186 121.434 120.300 -0.086 0.000 2.507 99 Y HA 0.051 4.603 4.550 0.003 0.000 0.254 99 Y C 2.376 178.236 175.900 -0.068 0.000 1.171 99 Y CA 0.060 58.112 58.100 -0.080 0.000 1.238 99 Y CB 0.035 38.434 38.460 -0.102 0.000 1.148 99 Y HN 0.401 nan 8.280 nan 0.000 0.525 100 T N -2.613 111.956 114.554 0.025 0.000 2.897 100 T HA -0.183 4.169 4.350 0.003 0.000 0.271 100 T C 1.368 176.067 174.700 -0.002 0.000 1.084 100 T CA 1.205 63.308 62.100 0.004 0.000 1.123 100 T CB 0.002 68.858 68.868 -0.020 0.000 0.865 100 T HN 0.183 nan 8.240 nan 0.000 0.496 101 Q N 0.835 120.636 119.800 0.002 0.000 2.360 101 Q HA 0.308 4.650 4.340 0.003 0.000 0.202 101 Q C 0.135 176.142 176.000 0.011 0.000 0.915 101 Q CA -0.036 55.766 55.803 -0.001 0.000 0.943 101 Q CB -0.197 28.535 28.738 -0.008 0.000 1.064 101 Q HN 0.535 nan 8.270 nan 0.000 0.511 102 N N 1.358 120.077 118.700 0.032 0.000 2.379 102 N HA 0.106 4.848 4.740 0.003 0.000 0.260 102 N C 0.273 175.783 175.510 0.000 0.000 1.254 102 N CA -0.230 52.840 53.050 0.033 0.000 0.958 102 N CB 0.447 38.977 38.487 0.071 0.000 1.208 102 N HN 0.017 nan 8.380 nan 0.000 0.532 103 N N 0.053 118.751 118.700 -0.004 0.000 2.381 103 N HA 0.266 5.008 4.740 0.003 0.000 0.254 103 N C -0.189 175.302 175.510 -0.033 0.000 1.264 103 N CA -0.050 52.988 53.050 -0.020 0.000 0.942 103 N CB 0.735 39.212 38.487 -0.015 0.000 1.190 103 N HN 0.365 nan 8.380 nan 0.000 0.495 104 I N 0.793 121.336 120.570 -0.044 0.000 2.359 104 I HA 0.060 4.232 4.170 0.003 0.000 0.294 104 I C 0.836 176.967 176.117 0.023 0.000 0.987 104 I CA -0.605 60.661 61.300 -0.056 0.000 1.225 104 I CB 0.879 38.801 38.000 -0.130 0.000 1.366 104 I HN 0.330 nan 8.210 nan 0.000 0.466 105 H N 8.416 127.474 119.070 -0.020 0.000 2.897 105 H HA 0.069 4.627 4.556 0.003 0.000 0.347 105 H C -1.825 173.551 175.328 0.079 0.000 1.068 105 H CA -1.034 55.030 56.048 0.027 0.000 1.426 105 H CB 1.612 31.394 29.762 0.033 0.000 1.410 105 H HN 0.347 nan 8.280 nan 0.000 0.597 106 P HA -0.148 nan 4.420 nan 0.000 0.217 106 P C 0.978 178.400 177.300 0.203 0.000 1.148 106 P CA 1.328 64.440 63.100 0.019 0.000 0.828 106 P CB 0.281 31.912 31.700 -0.115 0.000 0.783 107 N N -1.725 117.238 118.700 0.438 0.000 2.434 107 N HA -0.033 4.709 4.740 0.003 0.000 0.196 107 N C 1.036 176.691 175.510 0.242 0.000 1.183 107 N CA -0.076 53.141 53.050 0.279 0.000 0.849 107 N CB -0.981 37.646 38.487 0.232 0.000 0.992 107 N HN -0.056 nan 8.380 nan 0.000 0.460 108 F N 0.104 120.138 119.950 0.141 0.000 2.134 108 F HA -0.121 4.408 4.527 0.003 0.000 0.299 108 F C 1.889 177.737 175.800 0.079 0.000 1.097 108 F CA 1.029 59.084 58.000 0.091 0.000 1.264 108 F CB -0.318 38.733 39.000 0.084 0.000 1.001 108 F HN -0.089 nan 8.300 nan 0.000 0.479 109 V N 0.235 120.180 119.914 0.051 0.000 2.295 109 V HA -0.245 3.877 4.120 0.003 0.000 0.246 109 V C 2.740 178.789 176.094 -0.075 0.000 1.049 109 V CA 2.015 64.271 62.300 -0.073 0.000 1.024 109 V CB -1.629 30.192 31.823 -0.003 0.000 0.648 109 V HN 0.523 nan 8.190 nan 0.000 0.447 110 G N -0.597 108.196 108.800 -0.012 0.000 2.408 110 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 110 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 110 G C 1.234 176.130 174.900 -0.007 0.000 1.150 110 G CA 0.934 46.038 45.100 0.007 0.000 0.776 110 G HN 0.495 nan 8.290 nan 0.000 0.542 111 D N 0.331 120.707 120.400 -0.039 0.000 2.144 111 D HA -0.049 4.592 4.640 0.003 0.000 0.199 111 D C 2.348 178.600 176.300 -0.081 0.000 0.984 111 D CA 0.926 54.898 54.000 -0.046 0.000 0.834 111 D CB -0.059 40.725 40.800 -0.027 0.000 0.955 111 D HN 0.181 nan 8.370 nan 0.000 0.465 112 K N 0.402 120.679 120.400 -0.204 0.000 2.057 112 K HA 0.013 4.334 4.320 0.003 0.000 0.206 112 K C 2.068 178.752 176.600 0.140 0.000 1.050 112 K CA 0.748 56.958 56.287 -0.128 0.000 0.935 112 K CB -0.453 31.833 32.500 -0.356 0.000 0.715 112 K HN -0.105 nan 8.250 nan 0.000 0.439 113 S N 0.111 115.907 115.700 0.160 0.000 2.402 113 S HA -0.115 4.357 4.470 0.003 0.000 0.229 113 S C 1.872 176.565 174.600 0.155 0.000 1.021 113 S CA 1.412 59.758 58.200 0.243 0.000 0.974 113 S CB -0.206 63.098 63.200 0.174 0.000 0.800 113 S HN 0.375 nan 8.310 nan 0.000 0.484 114 K N 0.961 121.409 120.400 0.081 0.000 2.025 114 K HA -0.133 4.189 4.320 0.003 0.000 0.207 114 K C 2.206 178.828 176.600 0.037 0.000 1.049 114 K CA 1.652 57.970 56.287 0.052 0.000 0.933 114 K CB -0.338 32.179 32.500 0.028 0.000 0.714 114 K HN 0.515 nan 8.250 nan 0.000 0.438 115 E N -0.166 120.053 120.200 0.032 0.000 2.058 115 E HA -0.240 4.112 4.350 0.003 0.000 0.194 115 E C 1.908 178.496 176.600 -0.021 0.000 0.997 115 E CA 1.343 57.746 56.400 0.005 0.000 0.801 115 E CB -0.276 29.430 29.700 0.012 0.000 0.746 115 E HN 0.386 nan 8.360 nan 0.000 0.450 116 F N 1.731 121.564 119.950 -0.196 0.000 2.161 116 F HA -0.217 4.312 4.527 0.003 0.000 0.300 116 F C 2.555 178.213 175.800 -0.236 0.000 1.089 116 F CA 1.945 59.731 58.000 -0.357 0.000 1.282 116 F CB -0.430 38.096 39.000 -0.790 0.000 1.010 116 F HN 0.129 nan 8.300 nan 0.000 0.485 117 S N 0.050 115.771 115.700 0.034 0.000 2.469 117 S HA -0.169 4.303 4.470 0.003 0.000 0.238 117 S C 1.892 176.427 174.600 -0.109 0.000 0.998 117 S CA 0.891 59.084 58.200 -0.012 0.000 0.957 117 S CB -0.655 62.577 63.200 0.054 0.000 0.764 117 S HN 0.551 nan 8.310 nan 0.000 0.514 118 R N 0.158 120.582 120.500 -0.127 0.000 2.276 118 R HA 0.370 4.712 4.340 0.003 0.000 0.196 118 R C 0.195 176.392 176.300 -0.172 0.000 0.961 118 R CA -0.076 55.953 56.100 -0.119 0.000 1.024 118 R CB -0.197 30.054 30.300 -0.082 0.000 0.940 118 R HN 0.403 nan 8.270 nan 0.000 0.480 119 L N 0.359 121.412 121.223 -0.283 0.000 2.464 119 L HA 0.166 4.507 4.340 0.003 0.000 0.264 119 L C 1.168 177.876 176.870 -0.271 0.000 1.199 119 L CA -0.375 54.276 54.840 -0.314 0.000 0.818 119 L CB 0.357 42.112 42.059 -0.507 0.000 1.102 119 L HN 0.101 nan 8.230 nan 0.000 0.473 120 G N 0.249 108.922 108.800 -0.212 0.000 2.606 120 G HA2 0.074 4.036 3.960 0.003 0.000 0.252 120 G HA3 0.074 4.036 3.960 0.003 0.000 0.252 120 G C 0.619 175.395 174.900 -0.208 0.000 1.206 120 G CA -0.390 44.609 45.100 -0.169 0.000 0.861 120 G HN 0.813 nan 8.290 nan 0.000 0.561 121 K N -0.336 119.966 120.400 -0.163 0.000 2.063 121 K HA -0.126 4.196 4.320 0.003 0.000 0.208 121 K C 2.152 178.645 176.600 -0.179 0.000 1.048 121 K CA 1.578 57.763 56.287 -0.170 0.000 0.928 121 K CB 0.001 32.434 32.500 -0.111 0.000 0.713 121 K HN 0.487 nan 8.250 nan 0.000 0.442 122 E N 0.819 120.940 120.200 -0.133 0.000 2.110 122 E HA -0.191 4.161 4.350 0.003 0.000 0.193 122 E C 1.871 178.392 176.600 -0.131 0.000 0.988 122 E CA 1.301 57.635 56.400 -0.110 0.000 0.804 122 E CB -0.038 29.621 29.700 -0.068 0.000 0.745 122 E HN 0.473 nan 8.360 nan 0.000 0.458 123 E N 0.281 120.385 120.200 -0.161 0.000 2.110 123 E HA -0.133 4.219 4.350 0.003 0.000 0.193 123 E C 2.196 178.642 176.600 -0.258 0.000 0.988 123 E CA 0.946 57.238 56.400 -0.180 0.000 0.804 123 E CB -0.162 29.421 29.700 -0.195 0.000 0.745 123 E HN 0.235 nan 8.360 nan 0.000 0.458 124 M N 0.082 119.447 119.600 -0.391 0.000 2.080 124 M HA -0.197 4.285 4.480 0.003 0.000 0.260 124 M C 2.421 178.631 176.300 -0.150 0.000 1.068 124 M CA 1.598 56.570 55.300 -0.547 0.000 1.109 124 M CB -0.308 31.922 32.600 -0.616 0.000 1.342 124 M HN 0.161 nan 8.290 nan 0.000 0.405 125 M N -0.178 119.283 119.600 -0.232 0.000 2.080 125 M HA -0.172 4.310 4.480 0.003 0.000 0.260 125 M C 2.486 178.787 176.300 0.002 0.000 1.068 125 M CA 1.836 56.949 55.300 -0.311 0.000 1.109 125 M CB -0.683 31.671 32.600 -0.411 0.000 1.342 125 M HN 0.378 nan 8.290 nan 0.000 0.405 126 A N -0.025 122.792 122.820 -0.005 0.000 1.902 126 A HA -0.223 4.099 4.320 0.003 0.000 0.217 126 A C 1.995 179.619 177.584 0.066 0.000 1.181 126 A CA 2.030 54.093 52.037 0.042 0.000 0.623 126 A CB -0.799 18.203 19.000 0.002 0.000 0.818 126 A HN 0.588 nan 8.150 nan 0.000 0.443 127 E N -0.950 119.290 120.200 0.066 0.000 2.150 127 E HA -0.166 4.186 4.350 0.003 0.000 0.193 127 E C 1.995 178.712 176.600 0.194 0.000 0.985 127 E CA 1.070 57.544 56.400 0.123 0.000 0.814 127 E CB -0.135 29.645 29.700 0.135 0.000 0.752 127 E HN 0.493 nan 8.360 nan 0.000 0.466 128 M N 0.382 120.157 119.600 0.293 0.000 2.067 128 M HA -0.181 4.301 4.480 0.003 0.000 0.260 128 M C 2.454 178.855 176.300 0.168 0.000 1.069 128 M CA 1.343 56.856 55.300 0.356 0.000 1.117 128 M CB -0.955 31.936 32.600 0.486 0.000 1.334 128 M HN 0.258 nan 8.290 nan 0.000 0.407 129 L N 0.240 121.585 121.223 0.203 0.000 2.042 129 L HA -0.266 4.076 4.340 0.003 0.000 0.210 129 L C 2.646 179.535 176.870 0.031 0.000 1.076 129 L CA 1.642 56.564 54.840 0.136 0.000 0.749 129 L CB -0.870 41.285 42.059 0.160 0.000 0.893 129 L HN 0.479 nan 8.230 nan 0.000 0.432 130 Q N -0.750 119.056 119.800 0.010 0.000 2.436 130 Q HA -0.116 4.226 4.340 0.003 0.000 0.209 130 Q C 1.891 177.826 176.000 -0.108 0.000 0.965 130 Q CA 0.695 56.482 55.803 -0.026 0.000 0.910 130 Q CB -0.080 28.656 28.738 -0.005 0.000 0.980 130 Q HN 0.368 nan 8.270 nan 0.000 0.491 131 R N 0.057 120.411 120.500 -0.243 0.000 2.246 131 R HA 0.097 4.438 4.340 0.003 0.000 0.199 131 R C 1.027 177.015 176.300 -0.519 0.000 0.984 131 R CA 0.881 56.625 56.100 -0.593 0.000 1.015 131 R CB 0.431 29.902 30.300 -1.382 0.000 0.930 131 R HN 0.560 nan 8.270 nan 0.000 0.475 132 G N 1.021 109.693 108.800 -0.213 0.000 2.132 132 G HA2 -0.230 3.732 3.960 0.003 0.000 0.234 132 G HA3 -0.230 3.732 3.960 0.003 0.000 0.234 132 G C -0.143 174.880 174.900 0.205 0.000 0.989 132 G CA -0.251 44.849 45.100 0.001 0.000 0.676 132 G HN 0.114 nan 8.290 nan 0.000 0.522 133 F N 1.016 121.020 119.950 0.091 0.000 2.377 133 F HA 0.681 5.210 4.527 0.003 0.000 0.328 133 F C 0.877 176.751 175.800 0.123 0.000 1.094 133 F CA -1.635 56.420 58.000 0.093 0.000 1.093 133 F CB 0.841 39.906 39.000 0.110 0.000 1.214 133 F HN 0.146 nan 8.300 nan 0.000 0.518 134 E N 0.556 120.924 120.200 0.280 0.000 2.235 134 E HA 0.546 4.897 4.350 0.003 0.000 0.265 134 E C -1.605 175.111 176.600 0.194 0.000 0.940 134 E CA -0.761 55.715 56.400 0.126 0.000 0.819 134 E CB 2.627 32.339 29.700 0.020 0.000 1.206 134 E HN 0.537 nan 8.360 nan 0.000 0.409 135 Y N -1.576 118.783 120.300 0.099 0.000 2.625 135 Y HA 0.488 5.040 4.550 0.003 0.000 0.338 135 Y C -1.016 174.923 175.900 0.064 0.000 1.123 135 Y CA -1.409 56.744 58.100 0.088 0.000 1.046 135 Y CB 0.937 39.469 38.460 0.120 0.000 1.299 135 Y HN 0.229 nan 8.280 nan 0.000 0.464 136 N N 1.712 120.557 118.700 0.242 0.000 2.473 136 N HA 0.118 4.860 4.740 0.003 0.000 0.291 136 N C 0.353 176.006 175.510 0.238 0.000 1.083 136 N CA -0.470 52.660 53.050 0.135 0.000 0.951 136 N CB 1.608 40.153 38.487 0.097 0.000 1.164 136 N HN 0.752 nan 8.380 nan 0.000 0.480 137 E N 0.535 120.823 120.200 0.145 0.000 2.209 137 E HA -0.135 4.217 4.350 0.003 0.000 0.196 137 E C 1.382 178.061 176.600 0.131 0.000 0.993 137 E CA 1.152 57.651 56.400 0.165 0.000 0.819 137 E CB -0.161 29.593 29.700 0.090 0.000 0.745 137 E HN 0.650 nan 8.360 nan 0.000 0.477 138 S N 0.293 116.054 115.700 0.101 0.000 2.558 138 S HA -0.009 4.463 4.470 0.003 0.000 0.217 138 S C 0.512 175.158 174.600 0.076 0.000 0.975 138 S CA -0.330 57.914 58.200 0.073 0.000 0.912 138 S CB 0.085 63.317 63.200 0.053 0.000 0.776 138 S HN -0.088 nan 8.310 nan 0.000 0.526 139 D N 3.993 124.458 120.400 0.108 0.000 2.493 139 D HA 0.160 4.802 4.640 0.003 0.000 0.240 139 D C 0.854 177.191 176.300 0.060 0.000 1.142 139 D CA 0.647 54.703 54.000 0.094 0.000 0.872 139 D CB 1.134 42.015 40.800 0.136 0.000 1.173 139 D HN 0.530 nan 8.370 nan 0.000 0.467 140 T N -0.527 114.055 114.554 0.047 0.000 2.754 140 T HA 0.178 4.529 4.350 0.003 0.000 0.286 140 T C 1.323 176.040 174.700 0.029 0.000 0.997 140 T CA -0.587 61.530 62.100 0.029 0.000 0.982 140 T CB 1.173 70.056 68.868 0.025 0.000 1.027 140 T HN 0.202 nan 8.240 nan 0.000 0.529 141 K N 0.062 120.468 120.400 0.011 0.000 2.063 141 K HA -0.106 4.216 4.320 0.003 0.000 0.208 141 K C 2.553 179.184 176.600 0.052 0.000 1.048 141 K CA 1.791 58.085 56.287 0.012 0.000 0.928 141 K CB -0.687 31.799 32.500 -0.024 0.000 0.713 141 K HN 0.644 nan 8.250 nan 0.000 0.442 142 T N 1.489 116.068 114.554 0.042 0.000 2.720 142 T HA -0.184 4.168 4.350 0.003 0.000 0.268 142 T C 1.834 176.575 174.700 0.067 0.000 1.037 142 T CA 1.361 63.492 62.100 0.052 0.000 1.144 142 T CB -0.145 68.744 68.868 0.034 0.000 0.864 142 T HN 0.317 nan 8.240 nan 0.000 0.444 143 Q N 0.247 120.085 119.800 0.063 0.000 2.119 143 Q HA 0.081 4.423 4.340 0.003 0.000 0.201 143 Q C 2.408 178.467 176.000 0.098 0.000 0.972 143 Q CA 0.883 56.728 55.803 0.069 0.000 0.847 143 Q CB -0.333 28.442 28.738 0.063 0.000 0.903 143 Q HN 0.465 nan 8.270 nan 0.000 0.433 144 L N 0.269 121.566 121.223 0.125 0.000 2.046 144 L HA -0.214 4.128 4.340 0.003 0.000 0.208 144 L C 2.274 179.291 176.870 0.246 0.000 1.077 144 L CA 1.074 56.029 54.840 0.193 0.000 0.747 144 L CB -0.409 41.769 42.059 0.199 0.000 0.896 144 L HN 0.266 nan 8.230 nan 0.000 0.432 145 I N -0.144 120.585 120.570 0.265 0.000 2.179 145 I HA -0.293 3.879 4.170 0.003 0.000 0.242 145 I C 2.805 178.986 176.117 0.107 0.000 1.088 145 I CA 1.265 62.705 61.300 0.232 0.000 1.357 145 I CB -0.484 37.646 38.000 0.215 0.000 1.051 145 I HN 0.198 nan 8.210 nan 0.000 0.409 146 A N -0.355 122.512 122.820 0.078 0.000 1.902 146 A HA -0.233 4.089 4.320 0.003 0.000 0.217 146 A C 2.494 180.074 177.584 -0.006 0.000 1.181 146 A CA 2.200 54.255 52.037 0.030 0.000 0.623 146 A CB -0.798 18.218 19.000 0.026 0.000 0.818 146 A HN 0.396 nan 8.150 nan 0.000 0.443 147 S N -1.534 114.175 115.700 0.015 0.000 2.368 147 S HA -0.152 4.320 4.470 0.003 0.000 0.224 147 S C 1.772 176.309 174.600 -0.105 0.000 1.029 147 S CA 1.525 59.711 58.200 -0.023 0.000 0.988 147 S CB -0.538 62.692 63.200 0.051 0.000 0.838 147 S HN 0.585 nan 8.310 nan 0.000 0.462 148 F N 2.343 122.140 119.950 -0.255 0.000 2.095 148 F HA -0.055 4.474 4.527 0.003 0.000 0.298 148 F C 2.282 177.879 175.800 -0.339 0.000 1.104 148 F CA 2.190 59.948 58.000 -0.403 0.000 1.232 148 F CB -0.485 37.898 39.000 -1.028 0.000 0.987 148 F HN 0.146 nan 8.300 nan 0.000 0.475 149 K N 0.538 120.809 120.400 -0.215 0.000 2.063 149 K HA -0.278 4.043 4.320 0.003 0.000 0.208 149 K C 2.353 178.779 176.600 -0.289 0.000 1.048 149 K CA 1.887 58.036 56.287 -0.230 0.000 0.928 149 K CB -0.281 32.184 32.500 -0.058 0.000 0.713 149 K HN 0.332 nan 8.250 nan 0.000 0.442 150 K N 0.575 120.825 120.400 -0.250 0.000 2.025 150 K HA -0.173 4.149 4.320 0.003 0.000 0.207 150 K C 2.086 178.474 176.600 -0.353 0.000 1.049 150 K CA 1.598 57.744 56.287 -0.235 0.000 0.933 150 K CB 0.029 32.427 32.500 -0.169 0.000 0.714 150 K HN 0.205 nan 8.250 nan 0.000 0.438 151 Q N 0.323 119.788 119.800 -0.559 0.000 2.167 151 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 151 Q C 2.148 177.593 176.000 -0.926 0.000 0.970 151 Q CA 1.037 56.312 55.803 -0.880 0.000 0.855 151 Q CB -0.069 27.811 28.738 -1.430 0.000 0.911 151 Q HN 0.260 nan 8.270 nan 0.000 0.438 152 L N 0.949 121.679 121.223 -0.822 0.000 2.017 152 L HA -0.176 4.166 4.340 0.003 0.000 0.208 152 L C 2.349 179.105 176.870 -0.189 0.000 1.073 152 L CA 1.761 56.372 54.840 -0.382 0.000 0.745 152 L CB -0.370 41.327 42.059 -0.603 0.000 0.894 152 L HN 0.039 nan 8.230 nan 0.000 0.432 153 R N -0.198 120.172 120.500 -0.217 0.000 2.083 153 R HA -0.234 4.108 4.340 0.003 0.000 0.237 153 R C 2.447 178.694 176.300 -0.088 0.000 1.137 153 R CA 2.024 58.059 56.100 -0.107 0.000 0.951 153 R CB -0.271 29.966 30.300 -0.104 0.000 0.851 153 R HN 0.422 nan 8.270 nan 0.000 0.434 154 K N 0.326 120.643 120.400 -0.138 0.000 2.147 154 K HA -0.102 4.220 4.320 0.003 0.000 0.205 154 K C 1.912 178.481 176.600 -0.053 0.000 1.049 154 K CA 1.776 58.004 56.287 -0.099 0.000 0.936 154 K CB -0.072 32.349 32.500 -0.132 0.000 0.722 154 K HN 0.207 nan 8.250 nan 0.000 0.446 155 S N 0.248 115.926 115.700 -0.037 0.000 2.481 155 S HA -0.050 4.422 4.470 0.003 0.000 0.231 155 S C 1.658 176.292 174.600 0.056 0.000 0.996 155 S CA 0.594 58.829 58.200 0.058 0.000 0.942 155 S CB -0.190 63.136 63.200 0.210 0.000 0.768 155 S HN 0.345 nan 8.310 nan 0.000 0.520 156 L N -0.002 121.244 121.223 0.039 0.000 2.607 156 L HA 0.263 4.605 4.340 0.003 0.000 0.228 156 L C 0.877 177.757 176.870 0.016 0.000 1.123 156 L CA -0.245 54.619 54.840 0.041 0.000 0.890 156 L CB -0.120 41.982 42.059 0.072 0.000 1.103 156 L HN 0.053 nan 8.230 nan 0.000 0.468 157 K N 0.000 120.403 120.400 0.004 0.000 2.780 157 K HA 0.000 4.322 4.320 0.003 0.000 0.191 157 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 157 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543