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 3il0_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAMQRRLERF DAKLVQSGLD ALLVTGQNNI YYLTDFWGTN ATVFITKNRR DATA SEQUENCE LFLTDSRYTL IAKQSVHGFD IIESKDPLKD IVKFVEVDKL ETIGFDNQVS DATA SEQUENCE FAYYQALQAI FEGYTLSPQT NFMEELRM 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.496 175.510 -0.023 0.000 1.280 -1 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 -1 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 0 A N 1.800 124.601 122.820 -0.033 0.000 1.872 0 A HA 0.073 4.392 4.320 -0.001 0.000 0.214 0 A C 2.118 179.678 177.584 -0.040 0.000 1.187 0 A CA 1.051 53.069 52.037 -0.031 0.000 0.614 0 A CB -0.479 18.498 19.000 -0.038 0.000 0.826 0 A HN 0.261 nan 8.150 nan 0.000 0.442 1 M N -0.965 118.597 119.600 -0.063 0.000 2.358 1 M HA -0.167 4.312 4.480 -0.001 0.000 0.264 1 M C 2.201 178.483 176.300 -0.030 0.000 1.064 1 M CA 1.273 56.519 55.300 -0.090 0.000 1.093 1 M CB -0.376 32.160 32.600 -0.107 0.000 1.401 1 M HN 0.579 nan 8.290 nan 0.000 0.440 2 Q N 0.221 120.017 119.800 -0.008 0.000 2.515 2 Q HA -0.135 4.205 4.340 -0.001 0.000 0.215 2 Q C 1.274 177.292 176.000 0.031 0.000 0.983 2 Q CA 1.214 57.026 55.803 0.015 0.000 0.905 2 Q CB 0.185 28.928 28.738 0.007 0.000 0.961 2 Q HN 0.382 nan 8.270 nan 0.000 0.503 3 R N -1.664 118.857 120.500 0.035 0.000 2.531 3 R HA 0.131 4.470 4.340 -0.001 0.000 0.316 3 R C 1.573 177.929 176.300 0.093 0.000 0.955 3 R CA -0.031 56.102 56.100 0.056 0.000 1.120 3 R CB 0.536 30.859 30.300 0.038 0.000 1.361 3 R HN 0.173 nan 8.270 nan 0.000 0.534 4 R N 0.446 121.007 120.500 0.102 0.000 2.075 4 R HA -0.040 4.299 4.340 -0.001 0.000 0.232 4 R C 1.610 178.065 176.300 0.259 0.000 1.126 4 R CA 1.143 57.370 56.100 0.213 0.000 0.963 4 R CB -0.593 29.786 30.300 0.133 0.000 0.858 4 R HN 0.116 nan 8.270 nan 0.000 0.435 5 L N 0.759 122.082 121.223 0.167 0.000 2.141 5 L HA -0.065 4.275 4.340 -0.001 0.000 0.209 5 L C 2.159 179.125 176.870 0.160 0.000 1.094 5 L CA 1.295 56.229 54.840 0.157 0.000 0.763 5 L CB -0.263 41.842 42.059 0.075 0.000 0.908 5 L HN 0.213 nan 8.230 nan 0.000 0.437 6 E N -0.173 120.099 120.200 0.120 0.000 2.216 6 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 6 E C 2.257 178.927 176.600 0.116 0.000 0.988 6 E CA 0.459 56.919 56.400 0.100 0.000 0.834 6 E CB 0.152 29.888 29.700 0.060 0.000 0.772 6 E HN 0.236 nan 8.360 nan 0.000 0.479 7 R N -0.541 120.036 120.500 0.128 0.000 2.081 7 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 7 R C 2.020 178.391 176.300 0.118 0.000 1.131 7 R CA 1.383 57.538 56.100 0.091 0.000 0.960 7 R CB -0.375 29.971 30.300 0.077 0.000 0.856 7 R HN 0.191 nan 8.270 nan 0.000 0.436 8 F N 1.763 121.762 119.950 0.081 0.000 2.069 8 F HA -0.326 4.200 4.527 -0.001 0.000 0.298 8 F C 2.312 178.196 175.800 0.141 0.000 1.113 8 F CA 1.809 59.901 58.000 0.153 0.000 1.214 8 F CB -0.181 38.945 39.000 0.210 0.000 0.978 8 F HN 0.073 nan 8.300 nan 0.000 0.474 9 D N 0.288 120.930 120.400 0.403 0.000 2.116 9 D HA -0.248 4.391 4.640 -0.001 0.000 0.193 9 D C 2.236 178.621 176.300 0.143 0.000 0.998 9 D CA 1.550 55.696 54.000 0.243 0.000 0.836 9 D CB -0.239 40.645 40.800 0.141 0.000 0.951 9 D HN 0.385 nan 8.370 nan 0.000 0.449 10 A N 0.683 123.557 122.820 0.089 0.000 1.940 10 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 10 A C 2.177 179.759 177.584 -0.002 0.000 1.176 10 A CA 1.918 53.975 52.037 0.033 0.000 0.631 10 A CB -0.465 18.541 19.000 0.010 0.000 0.814 10 A HN 0.236 nan 8.150 nan 0.000 0.446 11 K N -0.437 119.934 120.400 -0.047 0.000 2.155 11 K HA 0.087 4.406 4.320 -0.001 0.000 0.203 11 K C 1.800 178.416 176.600 0.027 0.000 1.052 11 K CA 0.686 56.870 56.287 -0.172 0.000 0.948 11 K CB -0.255 31.885 32.500 -0.600 0.000 0.728 11 K HN 0.471 nan 8.250 nan 0.000 0.448 12 L N 0.154 121.469 121.223 0.154 0.000 2.017 12 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 12 L C 2.225 179.152 176.870 0.094 0.000 1.073 12 L CA 1.137 56.083 54.840 0.177 0.000 0.745 12 L CB -0.449 41.720 42.059 0.182 0.000 0.894 12 L HN 0.057 nan 8.230 nan 0.000 0.432 13 V N -0.113 119.842 119.914 0.067 0.000 2.255 13 V HA -0.343 3.777 4.120 -0.001 0.000 0.247 13 V C 2.461 178.570 176.094 0.026 0.000 1.051 13 V CA 2.191 64.516 62.300 0.041 0.000 1.018 13 V CB -0.637 31.205 31.823 0.032 0.000 0.641 13 V HN 0.538 nan 8.190 nan 0.000 0.445 14 Q N 1.520 121.326 119.800 0.010 0.000 2.135 14 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 14 Q C 2.106 178.108 176.000 0.003 0.000 0.981 14 Q CA 2.525 58.323 55.803 -0.009 0.000 0.856 14 Q CB -0.620 28.092 28.738 -0.044 0.000 0.902 14 Q HN 0.750 nan 8.270 nan 0.000 0.425 15 S N -1.747 113.972 115.700 0.031 0.000 2.558 15 S HA 0.264 4.733 4.470 -0.001 0.000 0.217 15 S C 1.388 176.012 174.600 0.041 0.000 0.975 15 S CA 0.344 58.573 58.200 0.050 0.000 0.912 15 S CB -0.170 63.112 63.200 0.136 0.000 0.776 15 S HN 0.878 nan 8.310 nan 0.000 0.526 16 G N 0.932 109.755 108.800 0.038 0.000 2.160 16 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.251 16 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.251 16 G C -0.192 174.727 174.900 0.033 0.000 1.008 16 G CA 0.389 45.508 45.100 0.033 0.000 0.724 16 G HN 0.560 nan 8.290 nan 0.000 0.514 17 L N 0.141 121.384 121.223 0.033 0.000 2.309 17 L HA 0.427 4.767 4.340 -0.001 0.000 0.282 17 L C 0.808 177.685 176.870 0.012 0.000 1.036 17 L CA -1.045 53.801 54.840 0.010 0.000 0.806 17 L CB 1.192 43.233 42.059 -0.029 0.000 1.220 17 L HN -0.058 nan 8.230 nan 0.000 0.429 18 D N 1.928 122.335 120.400 0.011 0.000 2.277 18 D HA 0.129 4.768 4.640 -0.001 0.000 0.208 18 D C 0.426 176.691 176.300 -0.059 0.000 0.962 18 D CA 0.653 54.658 54.000 0.008 0.000 0.865 18 D CB 0.634 41.462 40.800 0.046 0.000 0.939 18 D HN 0.567 nan 8.370 nan 0.000 0.510 19 A N -0.167 122.578 122.820 -0.126 0.000 2.608 19 A HA 0.578 4.897 4.320 -0.001 0.000 0.292 19 A C -2.105 175.285 177.584 -0.324 0.000 1.066 19 A CA -0.616 51.210 52.037 -0.351 0.000 0.676 19 A CB 1.389 20.054 19.000 -0.558 0.000 1.277 19 A HN 0.032 nan 8.150 nan 0.000 0.413 20 L N 0.859 121.833 121.223 -0.414 0.000 2.409 20 L HA 0.719 5.058 4.340 -0.001 0.000 0.272 20 L C -1.271 175.487 176.870 -0.186 0.000 0.980 20 L CA -0.529 54.143 54.840 -0.280 0.000 0.826 20 L CB 1.715 43.561 42.059 -0.356 0.000 1.268 20 L HN 0.818 nan 8.230 nan 0.000 0.407 21 L N 6.046 127.288 121.223 0.032 0.000 2.290 21 L HA 0.616 4.955 4.340 -0.001 0.000 0.284 21 L C -1.025 175.929 176.870 0.141 0.000 1.078 21 L CA 0.152 55.123 54.840 0.218 0.000 0.815 21 L CB 1.221 43.450 42.059 0.283 0.000 1.162 21 L HN 0.423 nan 8.230 nan 0.000 0.435 22 V N 4.549 124.551 119.914 0.148 0.000 2.350 22 V HA 0.538 4.657 4.120 -0.001 0.000 0.285 22 V C 0.110 176.261 176.094 0.094 0.000 1.014 22 V CA -0.294 62.085 62.300 0.132 0.000 0.831 22 V CB 1.321 33.255 31.823 0.185 0.000 1.000 22 V HN 0.934 nan 8.190 nan 0.000 0.433 23 T N 0.518 115.108 114.554 0.061 0.000 2.932 23 T HA 0.896 5.245 4.350 -0.001 0.000 0.289 23 T C 0.122 174.822 174.700 0.001 0.000 1.039 23 T CA -0.444 61.657 62.100 0.001 0.000 1.024 23 T CB 1.906 70.729 68.868 -0.075 0.000 1.090 23 T HN 1.822 nan 8.240 nan 0.000 0.496 24 G N 1.507 110.291 108.800 -0.027 0.000 3.444 24 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.685 24 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.685 24 G C 0.295 175.188 174.900 -0.011 0.000 1.145 24 G CA 0.023 45.112 45.100 -0.018 0.000 0.973 24 G HN 1.084 nan 8.290 nan 0.000 0.525 25 Q N 1.797 121.534 119.800 -0.105 0.000 2.124 25 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 25 Q C 1.925 177.893 176.000 -0.054 0.000 0.977 25 Q CA 1.620 57.296 55.803 -0.211 0.000 0.850 25 Q CB -0.123 28.233 28.738 -0.636 0.000 0.901 25 Q HN 0.506 nan 8.270 nan 0.000 0.429 26 N N 1.442 120.171 118.700 0.047 0.000 2.043 26 N HA -0.165 4.575 4.740 -0.001 0.000 0.193 26 N C 1.424 177.143 175.510 0.349 0.000 1.037 26 N CA 1.859 55.101 53.050 0.321 0.000 0.851 26 N CB -0.297 38.341 38.487 0.252 0.000 1.027 26 N HN 0.312 nan 8.380 nan 0.000 0.422 27 N N 0.314 119.155 118.700 0.234 0.000 2.120 27 N HA -0.061 4.679 4.740 -0.001 0.000 0.188 27 N C 1.819 177.506 175.510 0.294 0.000 1.024 27 N CA 0.764 53.967 53.050 0.255 0.000 0.852 27 N CB -0.293 38.309 38.487 0.191 0.000 1.003 27 N HN 0.393 nan 8.380 nan 0.000 0.424 28 I N -0.236 120.476 120.570 0.236 0.000 2.252 28 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 28 I C 2.147 178.457 176.117 0.321 0.000 1.102 28 I CA 0.894 62.334 61.300 0.234 0.000 1.385 28 I CB -0.292 37.813 38.000 0.175 0.000 1.064 28 I HN 0.064 nan 8.210 nan 0.000 0.414 29 Y N 1.041 121.499 120.300 0.263 0.000 2.097 29 Y HA -0.383 4.167 4.550 -0.001 0.000 0.282 29 Y C 2.593 178.650 175.900 0.260 0.000 1.152 29 Y CA 1.675 59.964 58.100 0.316 0.000 1.136 29 Y CB -0.996 37.769 38.460 0.508 0.000 0.975 29 Y HN 0.209 nan 8.280 nan 0.000 0.498 30 Y N 0.380 120.714 120.300 0.057 0.000 2.069 30 Y HA -0.309 4.241 4.550 -0.000 0.000 0.278 30 Y C 2.052 177.920 175.900 -0.054 0.000 1.175 30 Y CA 2.544 60.610 58.100 -0.056 0.000 1.134 30 Y CB -0.691 37.819 38.460 0.084 0.000 0.965 30 Y HN 0.167 nan 8.280 nan 0.000 0.498 31 L N -0.678 120.575 121.223 0.051 0.000 2.492 31 L HA -0.025 4.314 4.340 -0.001 0.000 0.223 31 L C 1.949 178.725 176.870 -0.157 0.000 1.132 31 L CA 1.389 56.218 54.840 -0.018 0.000 0.850 31 L CB -0.404 41.785 42.059 0.216 0.000 0.966 31 L HN 0.440 nan 8.230 nan 0.000 0.454 32 T N -7.390 107.052 114.554 -0.186 0.000 2.954 32 T HA 0.116 4.465 4.350 -0.001 0.000 0.252 32 T C 0.772 175.408 174.700 -0.108 0.000 0.983 32 T CA 0.349 62.294 62.100 -0.259 0.000 0.941 32 T CB 0.382 69.110 68.868 -0.233 0.000 1.141 32 T HN 0.083 nan 8.240 nan 0.000 0.500 33 D N -0.146 120.184 120.400 -0.116 0.000 3.046 33 D HA -0.172 4.468 4.640 -0.001 0.000 0.210 33 D C -0.448 176.086 176.300 0.389 0.000 1.124 33 D CA 0.747 54.725 54.000 -0.037 0.000 0.986 33 D CB -1.713 39.070 40.800 -0.029 0.000 1.118 33 D HN 0.651 nan 8.370 nan 0.000 0.416 34 F N 1.035 121.121 119.950 0.227 0.000 2.420 34 F HA 0.437 4.963 4.527 -0.002 0.000 0.352 34 F C -0.273 175.802 175.800 0.458 0.000 1.108 34 F CA -0.579 57.570 58.000 0.248 0.000 1.162 34 F CB 0.580 39.630 39.000 0.082 0.000 1.118 34 F HN 0.009 nan 8.300 nan 0.000 0.510 35 W N 8.301 129.330 121.300 -0.452 0.000 2.478 35 W HA 0.627 5.286 4.660 -0.001 0.000 0.318 35 W C -0.857 175.149 176.519 -0.856 0.000 1.062 35 W CA -0.360 56.690 57.345 -0.493 0.000 1.210 35 W CB 1.362 30.430 29.460 -0.654 0.000 1.325 35 W HN 0.933 nan 8.180 nan 0.000 0.496 36 G N 2.019 110.305 108.800 -0.858 0.000 2.325 36 G HA2 0.188 4.148 3.960 -0.001 0.000 0.297 36 G HA3 0.188 4.148 3.960 -0.001 0.000 0.297 36 G C -0.312 174.455 174.900 -0.222 0.000 1.448 36 G CA -0.009 44.794 45.100 -0.495 0.000 0.838 36 G HN 0.481 nan 8.290 nan 0.000 0.579 37 T N -2.219 112.272 114.554 -0.104 0.000 3.084 37 T HA 0.337 4.686 4.350 -0.001 0.000 0.270 37 T C 0.386 175.118 174.700 0.054 0.000 1.008 37 T CA -0.009 62.046 62.100 -0.075 0.000 0.900 37 T CB 0.148 68.958 68.868 -0.096 0.000 1.084 37 T HN 0.335 nan 8.240 nan 0.000 0.538 38 N N 1.452 120.265 118.700 0.188 0.000 2.672 38 N HA 0.550 5.290 4.740 -0.001 0.000 0.295 38 N C -1.201 174.373 175.510 0.107 0.000 1.924 38 N CA -0.008 53.157 53.050 0.191 0.000 0.851 38 N CB 1.446 40.121 38.487 0.315 0.000 1.281 38 N HN 0.557 nan 8.380 nan 0.000 0.494 39 A N -0.038 122.747 122.820 -0.058 0.000 2.374 39 A HA 0.816 5.136 4.320 -0.001 0.000 0.317 39 A C -0.280 177.102 177.584 -0.337 0.000 1.094 39 A CA -0.323 51.458 52.037 -0.426 0.000 0.765 39 A CB 1.394 19.953 19.000 -0.735 0.000 1.268 39 A HN 0.091 nan 8.150 nan 0.000 0.438 40 T N 0.806 115.111 114.554 -0.415 0.000 2.863 40 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 40 T C -0.778 173.779 174.700 -0.239 0.000 1.009 40 T CA -0.356 61.619 62.100 -0.207 0.000 0.989 40 T CB 1.538 70.356 68.868 -0.083 0.000 1.004 40 T HN 0.518 nan 8.240 nan 0.000 0.455 41 V N 2.993 122.877 119.914 -0.050 0.000 2.628 41 V HA 0.700 4.819 4.120 -0.001 0.000 0.306 41 V C -1.239 174.967 176.094 0.188 0.000 1.045 41 V CA -0.815 61.536 62.300 0.085 0.000 0.905 41 V CB 1.766 33.680 31.823 0.151 0.000 0.997 41 V HN 0.857 nan 8.190 nan 0.000 0.436 42 F N 5.463 125.404 119.950 -0.014 0.000 2.671 42 F HA 0.671 5.197 4.527 -0.001 0.000 0.332 42 F C -0.842 174.884 175.800 -0.123 0.000 1.189 42 F CA -0.496 57.469 58.000 -0.058 0.000 0.988 42 F CB 1.070 40.018 39.000 -0.086 0.000 1.258 42 F HN 0.315 nan 8.300 nan 0.000 0.471 43 I N 5.450 125.712 120.570 -0.514 0.000 2.433 43 I HA 0.449 4.618 4.170 -0.001 0.000 0.292 43 I C 0.050 175.881 176.117 -0.477 0.000 1.001 43 I CA -0.544 60.462 61.300 -0.490 0.000 1.119 43 I CB 2.215 39.801 38.000 -0.691 0.000 1.289 43 I HN 0.665 nan 8.210 nan 0.000 0.438 44 T N 1.181 115.539 114.554 -0.327 0.000 2.905 44 T HA 0.396 4.745 4.350 -0.001 0.000 0.283 44 T C 0.822 175.478 174.700 -0.074 0.000 1.031 44 T CA -0.810 61.179 62.100 -0.186 0.000 1.002 44 T CB 1.699 70.505 68.868 -0.103 0.000 1.200 44 T HN 0.509 nan 8.240 nan 0.000 0.560 45 K N 0.209 120.599 120.400 -0.018 0.000 2.211 45 K HA -0.040 4.279 4.320 -0.001 0.000 0.204 45 K C 1.354 177.949 176.600 -0.009 0.000 1.047 45 K CA 1.255 57.547 56.287 0.009 0.000 0.935 45 K CB -0.076 32.439 32.500 0.025 0.000 0.728 45 K HN 0.446 nan 8.250 nan 0.000 0.452 46 N N -0.193 118.496 118.700 -0.017 0.000 2.273 46 N HA 0.058 4.798 4.740 -0.001 0.000 0.192 46 N C -0.076 175.406 175.510 -0.046 0.000 1.132 46 N CA 0.255 53.294 53.050 -0.017 0.000 0.887 46 N CB 0.837 39.332 38.487 0.014 0.000 1.048 46 N HN 0.092 nan 8.380 nan 0.000 0.490 47 R N 0.127 120.578 120.500 -0.082 0.000 2.912 47 R HA 0.577 4.917 4.340 -0.001 0.000 0.262 47 R C -0.466 175.667 176.300 -0.278 0.000 1.057 47 R CA -0.689 55.329 56.100 -0.136 0.000 0.981 47 R CB 1.941 32.195 30.300 -0.077 0.000 1.201 47 R HN -0.197 nan 8.270 nan 0.000 0.484 48 R N 1.369 121.634 120.500 -0.392 0.000 2.483 48 R HA 0.426 4.765 4.340 -0.001 0.000 0.303 48 R C -1.017 174.996 176.300 -0.478 0.000 0.987 48 R CA -0.594 55.092 56.100 -0.690 0.000 0.881 48 R CB 1.553 31.048 30.300 -1.341 0.000 1.177 48 R HN 0.361 nan 8.270 nan 0.000 0.451 49 L N 3.400 124.497 121.223 -0.210 0.000 2.329 49 L HA 0.576 4.916 4.340 -0.001 0.000 0.279 49 L C -0.753 176.300 176.870 0.306 0.000 1.014 49 L CA -0.886 53.945 54.840 -0.014 0.000 0.814 49 L CB 1.458 43.414 42.059 -0.171 0.000 1.257 49 L HN 0.493 nan 8.230 nan 0.000 0.424 50 F N 3.921 123.981 119.950 0.182 0.000 2.477 50 F HA 0.631 5.158 4.527 -0.000 0.000 0.335 50 F C -1.285 174.509 175.800 -0.011 0.000 1.130 50 F CA -0.612 57.453 58.000 0.108 0.000 0.948 50 F CB 1.242 40.263 39.000 0.035 0.000 1.154 50 F HN 0.188 nan 8.300 nan 0.000 0.439 51 L N 5.915 126.900 121.223 -0.397 0.000 2.349 51 L HA 0.698 5.038 4.340 -0.001 0.000 0.278 51 L C -0.077 176.607 176.870 -0.309 0.000 0.996 51 L CA -0.253 54.461 54.840 -0.211 0.000 0.825 51 L CB 1.955 43.928 42.059 -0.142 0.000 1.243 51 L HN 0.680 nan 8.230 nan 0.000 0.412 52 T N -0.257 114.236 114.554 -0.103 0.000 2.816 52 T HA 0.453 4.802 4.350 -0.001 0.000 0.299 52 T C -1.385 173.263 174.700 -0.087 0.000 1.230 52 T CA -0.659 61.392 62.100 -0.082 0.000 1.007 52 T CB 1.334 70.236 68.868 0.057 0.000 1.289 52 T HN 0.724 nan 8.240 nan 0.000 0.508 53 D N 0.448 120.735 120.400 -0.188 0.000 2.393 53 D HA 0.215 4.855 4.640 -0.001 0.000 0.246 53 D C 1.531 177.708 176.300 -0.204 0.000 1.275 53 D CA 0.273 54.136 54.000 -0.227 0.000 0.979 53 D CB 0.147 40.744 40.800 -0.338 0.000 1.101 53 D HN 0.430 nan 8.370 nan 0.000 0.505 54 S N -0.728 114.876 115.700 -0.160 0.000 2.447 54 S HA -0.151 4.318 4.470 -0.001 0.000 0.233 54 S C 1.677 176.229 174.600 -0.080 0.000 1.006 54 S CA 0.421 58.568 58.200 -0.088 0.000 0.957 54 S CB -0.417 62.747 63.200 -0.060 0.000 0.773 54 S HN 0.472 nan 8.310 nan 0.000 0.507 55 R N 0.595 120.984 120.500 -0.185 0.000 2.075 55 R HA 0.058 4.398 4.340 -0.001 0.000 0.232 55 R C 1.184 177.592 176.300 0.180 0.000 1.126 55 R CA 1.633 57.685 56.100 -0.081 0.000 0.963 55 R CB -0.450 29.720 30.300 -0.218 0.000 0.858 55 R HN 0.656 nan 8.270 nan 0.000 0.435 56 Y N -0.400 119.946 120.300 0.077 0.000 2.555 56 Y HA 0.243 4.793 4.550 -0.001 0.000 0.259 56 Y C 1.434 177.373 175.900 0.065 0.000 1.179 56 Y CA -0.650 57.517 58.100 0.112 0.000 1.230 56 Y CB 0.428 38.993 38.460 0.175 0.000 1.146 56 Y HN -0.019 nan 8.280 nan 0.000 0.526 57 T N 0.587 115.223 114.554 0.138 0.000 2.812 57 T HA -0.125 4.224 4.350 -0.001 0.000 0.264 57 T C 1.889 176.618 174.700 0.048 0.000 1.042 57 T CA 1.120 63.264 62.100 0.072 0.000 1.140 57 T CB -0.211 68.679 68.868 0.037 0.000 0.870 57 T HN 0.288 nan 8.240 nan 0.000 0.445 58 L N 0.124 121.386 121.223 0.065 0.000 1.973 58 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 58 L C 2.365 179.262 176.870 0.045 0.000 1.073 58 L CA 1.044 55.911 54.840 0.045 0.000 0.746 58 L CB -0.768 41.322 42.059 0.051 0.000 0.891 58 L HN 0.135 nan 8.230 nan 0.000 0.433 59 I N 0.539 121.166 120.570 0.095 0.000 2.151 59 I HA -0.447 3.723 4.170 -0.001 0.000 0.236 59 I C 2.733 178.889 176.117 0.066 0.000 1.000 59 I CA 2.170 63.541 61.300 0.119 0.000 1.285 59 I CB -0.777 37.362 38.000 0.232 0.000 0.994 59 I HN 0.281 nan 8.210 nan 0.000 0.396 60 A N -0.562 122.272 122.820 0.023 0.000 1.902 60 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 60 A C 2.340 179.763 177.584 -0.268 0.000 1.181 60 A CA 2.127 54.014 52.037 -0.249 0.000 0.623 60 A CB -0.650 18.054 19.000 -0.493 0.000 0.818 60 A HN 0.412 nan 8.150 nan 0.000 0.443 61 K N -0.790 119.525 120.400 -0.142 0.000 2.209 61 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 61 K C 2.189 178.706 176.600 -0.139 0.000 1.048 61 K CA 1.643 57.855 56.287 -0.124 0.000 0.940 61 K CB -0.102 32.367 32.500 -0.051 0.000 0.729 61 K HN 0.666 nan 8.250 nan 0.000 0.451 62 Q N -1.014 118.721 119.800 -0.108 0.000 2.200 62 Q HA -0.044 4.295 4.340 -0.001 0.000 0.197 62 Q C 2.102 177.999 176.000 -0.172 0.000 0.953 62 Q CA 1.256 56.999 55.803 -0.099 0.000 0.851 62 Q CB 0.337 29.061 28.738 -0.023 0.000 0.938 62 Q HN 0.355 nan 8.270 nan 0.000 0.488 63 S N 0.030 115.655 115.700 -0.125 0.000 2.356 63 S HA -0.055 4.414 4.470 -0.001 0.000 0.223 63 S C 1.068 175.486 174.600 -0.305 0.000 1.032 63 S CA 0.442 58.583 58.200 -0.100 0.000 1.005 63 S CB -0.468 62.752 63.200 0.033 0.000 0.867 63 S HN 0.056 nan 8.310 nan 0.000 0.449 64 V N 3.910 123.578 119.914 -0.409 0.000 2.455 64 V HA 0.272 4.392 4.120 -0.001 0.000 0.273 64 V C -0.027 175.793 176.094 -0.457 0.000 1.045 64 V CA -0.262 61.779 62.300 -0.431 0.000 0.976 64 V CB 0.069 31.510 31.823 -0.637 0.000 0.993 64 V HN 0.499 nan 8.190 nan 0.000 0.475 65 H N 3.137 122.181 119.070 -0.043 0.000 2.529 65 H HA 0.485 5.042 4.556 0.001 0.000 0.348 65 H C 1.116 176.530 175.328 0.143 0.000 1.152 65 H CA 0.177 56.244 56.048 0.031 0.000 1.202 65 H CB 2.007 31.775 29.762 0.011 0.000 1.562 65 H HN 0.817 nan 8.280 nan 0.000 0.515 66 G N 1.538 110.486 108.800 0.247 0.000 2.159 66 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.256 66 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.256 66 G C -0.286 174.690 174.900 0.126 0.000 0.977 66 G CA -0.058 45.156 45.100 0.191 0.000 0.652 66 G HN 0.472 nan 8.290 nan 0.000 0.531 67 F N 0.590 120.521 119.950 -0.031 0.000 2.547 67 F HA 0.453 4.979 4.527 -0.002 0.000 0.316 67 F C -0.245 175.537 175.800 -0.030 0.000 1.121 67 F CA -1.052 56.930 58.000 -0.030 0.000 0.911 67 F CB 1.941 40.928 39.000 -0.023 0.000 1.179 67 F HN -0.026 nan 8.300 nan 0.000 0.443 68 D N 5.059 125.503 120.400 0.074 0.000 2.365 68 D HA 0.160 4.799 4.640 -0.001 0.000 0.237 68 D C -0.372 175.996 176.300 0.114 0.000 1.190 68 D CA -0.169 53.865 54.000 0.056 0.000 0.867 68 D CB 0.618 41.413 40.800 -0.007 0.000 1.050 68 D HN 0.178 nan 8.370 nan 0.000 0.491 69 I N 4.870 125.504 120.570 0.107 0.000 2.441 69 I HA 0.201 4.371 4.170 -0.001 0.000 0.287 69 I C 0.395 176.578 176.117 0.111 0.000 1.049 69 I CA -0.548 60.834 61.300 0.136 0.000 1.381 69 I CB 0.687 38.714 38.000 0.045 0.000 1.409 69 I HN 0.266 nan 8.210 nan 0.000 0.523 70 I N 5.133 125.777 120.570 0.123 0.000 2.410 70 I HA 0.286 4.455 4.170 -0.001 0.000 0.286 70 I C 0.372 176.527 176.117 0.063 0.000 1.009 70 I CA -0.691 60.658 61.300 0.083 0.000 1.111 70 I CB 1.385 39.423 38.000 0.063 0.000 1.262 70 I HN 0.625 nan 8.210 nan 0.000 0.443 71 E N 4.073 124.302 120.200 0.047 0.000 2.299 71 E HA 0.327 4.676 4.350 -0.001 0.000 0.272 71 E C -0.531 176.071 176.600 0.003 0.000 1.043 71 E CA 0.152 56.563 56.400 0.018 0.000 0.895 71 E CB 0.759 30.466 29.700 0.011 0.000 1.011 71 E HN 0.608 nan 8.360 nan 0.000 0.432 72 S N 3.616 119.303 115.700 -0.023 0.000 2.548 72 S HA 0.221 4.691 4.470 -0.001 0.000 0.278 72 S C -0.330 174.236 174.600 -0.055 0.000 1.150 72 S CA -0.789 57.392 58.200 -0.032 0.000 0.907 72 S CB 1.444 64.629 63.200 -0.025 0.000 1.108 72 S HN 0.600 nan 8.310 nan 0.000 0.459 73 K N 1.356 121.725 120.400 -0.052 0.000 2.360 73 K HA 0.220 4.540 4.320 -0.001 0.000 0.196 73 K C -0.634 175.935 176.600 -0.052 0.000 1.049 73 K CA 0.085 56.337 56.287 -0.059 0.000 1.049 73 K CB 0.319 32.786 32.500 -0.054 0.000 0.881 73 K HN 0.555 nan 8.250 nan 0.000 0.542 74 D N 0.672 121.042 120.400 -0.051 0.000 2.404 74 D HA 0.150 4.789 4.640 -0.001 0.000 0.267 74 D C -2.080 174.184 176.300 -0.059 0.000 1.194 74 D CA -2.172 51.795 54.000 -0.056 0.000 0.910 74 D CB 1.733 42.494 40.800 -0.066 0.000 1.090 74 D HN -0.076 nan 8.370 nan 0.000 0.511 75 P HA -0.053 nan 4.420 nan 0.000 0.219 75 P C 1.814 179.075 177.300 -0.066 0.000 1.150 75 P CA 0.448 63.515 63.100 -0.056 0.000 0.814 75 P CB 0.775 32.442 31.700 -0.056 0.000 0.787 76 L N -0.350 120.836 121.223 -0.063 0.000 2.093 76 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 76 L C 2.806 179.544 176.870 -0.219 0.000 1.085 76 L CA 1.444 56.229 54.840 -0.092 0.000 0.755 76 L CB -0.826 41.186 42.059 -0.078 0.000 0.904 76 L HN -0.068 nan 8.230 nan 0.000 0.435 77 K N 0.093 120.382 120.400 -0.185 0.000 2.063 77 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 77 K C 1.693 178.212 176.600 -0.135 0.000 1.048 77 K CA 1.678 57.854 56.287 -0.185 0.000 0.928 77 K CB 0.004 32.426 32.500 -0.131 0.000 0.713 77 K HN 0.301 nan 8.250 nan 0.000 0.442 78 D N 0.503 120.858 120.400 -0.076 0.000 2.178 78 D HA -0.119 4.521 4.640 -0.001 0.000 0.202 78 D C 1.920 178.266 176.300 0.076 0.000 0.974 78 D CA 0.937 54.943 54.000 0.010 0.000 0.841 78 D CB -0.028 40.801 40.800 0.048 0.000 0.953 78 D HN 0.277 nan 8.370 nan 0.000 0.478 79 I N 0.748 121.277 120.570 -0.068 0.000 2.286 79 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 79 I C 2.457 178.501 176.117 -0.122 0.000 1.115 79 I CA 0.467 61.642 61.300 -0.209 0.000 1.392 79 I CB -0.102 37.589 38.000 -0.516 0.000 1.065 79 I HN -0.137 nan 8.210 nan 0.000 0.418 80 V N 1.048 120.851 119.914 -0.187 0.000 2.324 80 V HA -0.352 3.767 4.120 -0.001 0.000 0.250 80 V C 2.452 178.479 176.094 -0.111 0.000 1.060 80 V CA 1.948 64.107 62.300 -0.235 0.000 1.042 80 V CB -0.745 30.849 31.823 -0.381 0.000 0.650 80 V HN 0.418 nan 8.190 nan 0.000 0.450 81 K N -0.776 119.569 120.400 -0.091 0.000 2.044 81 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 81 K C 2.053 178.547 176.600 -0.177 0.000 1.049 81 K CA 2.007 58.205 56.287 -0.148 0.000 0.927 81 K CB -0.430 31.924 32.500 -0.242 0.000 0.713 81 K HN 0.402 nan 8.250 nan 0.000 0.443 82 F N 0.775 120.686 119.950 -0.065 0.000 2.095 82 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 82 F C 2.426 178.237 175.800 0.018 0.000 1.104 82 F CA 1.033 59.026 58.000 -0.012 0.000 1.232 82 F CB -0.737 38.267 39.000 0.007 0.000 0.987 82 F HN -0.208 nan 8.300 nan 0.000 0.475 83 V N -0.126 119.875 119.914 0.144 0.000 2.287 83 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 83 V C 2.244 178.385 176.094 0.079 0.000 1.053 83 V CA 2.048 64.394 62.300 0.076 0.000 1.027 83 V CB -0.528 31.215 31.823 -0.132 0.000 0.646 83 V HN 0.343 nan 8.190 nan 0.000 0.447 84 E N -0.355 119.882 120.200 0.062 0.000 2.031 84 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 84 E C 2.275 178.911 176.600 0.060 0.000 0.994 84 E CA 1.703 58.167 56.400 0.106 0.000 0.800 84 E CB -0.233 29.505 29.700 0.064 0.000 0.752 84 E HN 0.436 nan 8.360 nan 0.000 0.447 85 V N 1.989 121.902 119.914 -0.001 0.000 2.287 85 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 85 V C 1.452 177.566 176.094 0.033 0.000 1.053 85 V CA 2.054 64.342 62.300 -0.020 0.000 1.027 85 V CB -0.382 31.376 31.823 -0.108 0.000 0.646 85 V HN 0.204 nan 8.190 nan 0.000 0.447 86 D N -0.728 119.717 120.400 0.075 0.000 2.363 86 D HA 0.031 4.670 4.640 -0.001 0.000 0.226 86 D C 0.982 177.345 176.300 0.105 0.000 1.020 86 D CA 0.201 54.261 54.000 0.100 0.000 0.892 86 D CB -0.192 40.694 40.800 0.145 0.000 0.900 86 D HN 0.435 nan 8.370 nan 0.000 0.531 87 K N -0.216 120.254 120.400 0.117 0.000 3.125 87 K HA -0.160 4.159 4.320 -0.001 0.000 0.268 87 K C -0.438 176.256 176.600 0.156 0.000 1.078 87 K CA 0.168 56.535 56.287 0.134 0.000 0.775 87 K CB -1.484 31.072 32.500 0.093 0.000 1.253 87 K HN 0.247 nan 8.250 nan 0.000 0.486 88 L N -0.077 121.254 121.223 0.180 0.000 2.421 88 L HA 0.216 4.555 4.340 -0.001 0.000 0.263 88 L C 1.596 178.608 176.870 0.236 0.000 1.122 88 L CA -0.298 54.643 54.840 0.168 0.000 0.804 88 L CB 1.139 43.290 42.059 0.153 0.000 1.150 88 L HN 0.161 nan 8.230 nan 0.000 0.457 89 E N 0.552 120.870 120.200 0.196 0.000 2.306 89 E HA -0.002 4.347 4.350 -0.001 0.000 0.201 89 E C 0.294 177.022 176.600 0.214 0.000 0.874 89 E CA 0.391 56.933 56.400 0.236 0.000 0.972 89 E CB 0.539 30.328 29.700 0.149 0.000 0.957 89 E HN 0.619 nan 8.360 nan 0.000 0.492 90 T N -0.015 114.620 114.554 0.135 0.000 2.788 90 T HA 0.619 4.968 4.350 -0.001 0.000 0.296 90 T C -0.015 174.722 174.700 0.061 0.000 1.009 90 T CA -0.688 61.474 62.100 0.103 0.000 0.949 90 T CB 0.369 69.283 68.868 0.076 0.000 0.946 90 T HN 0.086 nan 8.240 nan 0.000 0.453 91 I N 3.541 124.144 120.570 0.054 0.000 2.312 91 I HA 0.478 4.647 4.170 -0.001 0.000 0.290 91 I C 1.156 177.301 176.117 0.047 0.000 1.008 91 I CA -0.911 60.392 61.300 0.004 0.000 1.226 91 I CB 1.235 39.160 38.000 -0.124 0.000 1.371 91 I HN 0.865 nan 8.210 nan 0.000 0.468 92 G N 6.075 114.859 108.800 -0.026 0.000 2.467 92 G HA2 0.542 4.501 3.960 -0.001 0.000 0.257 92 G HA3 0.542 4.501 3.960 -0.001 0.000 0.257 92 G C -0.845 174.078 174.900 0.038 0.000 1.227 92 G CA -0.172 44.886 45.100 -0.070 0.000 0.835 92 G HN 0.610 nan 8.290 nan 0.000 0.556 93 F N -0.481 119.434 119.950 -0.059 0.000 2.626 93 F HA 0.591 5.118 4.527 -0.001 0.000 0.311 93 F C -0.890 174.909 175.800 -0.003 0.000 1.088 93 F CA -1.795 56.201 58.000 -0.007 0.000 0.949 93 F CB 1.602 40.649 39.000 0.078 0.000 1.322 93 F HN 0.403 nan 8.300 nan 0.000 0.461 94 D N 1.688 122.142 120.400 0.091 0.000 2.348 94 D HA 0.104 4.744 4.640 -0.001 0.000 0.253 94 D C 0.728 177.070 176.300 0.070 0.000 1.161 94 D CA -0.120 53.882 54.000 0.003 0.000 0.876 94 D CB 0.823 41.656 40.800 0.055 0.000 1.160 94 D HN 0.685 nan 8.370 nan 0.000 0.459 95 N N 3.114 121.775 118.700 -0.064 0.000 2.521 95 N HA -0.141 4.599 4.740 -0.001 0.000 0.188 95 N C 0.590 176.154 175.510 0.090 0.000 1.146 95 N CA 0.619 53.671 53.050 0.004 0.000 0.893 95 N CB 0.039 38.471 38.487 -0.092 0.000 0.975 95 N HN 0.377 nan 8.380 nan 0.000 0.451 96 Q N 0.478 120.325 119.800 0.077 0.000 2.403 96 Q HA 0.111 4.451 4.340 -0.001 0.000 0.203 96 Q C 0.597 176.650 176.000 0.089 0.000 0.932 96 Q CA -0.053 55.794 55.803 0.072 0.000 0.945 96 Q CB -0.108 28.655 28.738 0.042 0.000 1.045 96 Q HN 0.538 nan 8.270 nan 0.000 0.511 97 V N 0.091 120.092 119.914 0.144 0.000 3.178 97 V HA 0.157 4.276 4.120 -0.001 0.000 0.306 97 V C 0.716 176.917 176.094 0.179 0.000 1.107 97 V CA -0.619 61.754 62.300 0.122 0.000 1.195 97 V CB 0.504 32.446 31.823 0.198 0.000 0.993 97 V HN 0.262 nan 8.190 nan 0.000 0.493 98 S N 2.554 118.353 115.700 0.165 0.000 2.593 98 S HA 0.266 4.735 4.470 -0.001 0.000 0.269 98 S C 0.462 175.230 174.600 0.280 0.000 1.334 98 S CA 0.210 58.534 58.200 0.206 0.000 1.015 98 S CB 0.520 63.825 63.200 0.174 0.000 0.912 98 S HN 0.961 nan 8.310 nan 0.000 0.541 99 F N 2.051 122.095 119.950 0.157 0.000 2.186 99 F HA 0.069 4.595 4.527 -0.001 0.000 0.299 99 F C 2.402 178.322 175.800 0.200 0.000 1.090 99 F CA 1.399 59.507 58.000 0.180 0.000 1.307 99 F CB -0.986 38.085 39.000 0.118 0.000 1.019 99 F HN 0.779 nan 8.300 nan 0.000 0.489 100 A N -0.309 122.616 122.820 0.175 0.000 1.883 100 A HA -0.297 4.023 4.320 -0.001 0.000 0.217 100 A C 2.139 179.718 177.584 -0.010 0.000 1.186 100 A CA 1.931 54.003 52.037 0.059 0.000 0.624 100 A CB -1.746 17.327 19.000 0.123 0.000 0.822 100 A HN 0.619 nan 8.150 nan 0.000 0.444 101 Y N -1.348 118.932 120.300 -0.034 0.000 2.181 101 Y HA -0.268 4.282 4.550 -0.001 0.000 0.288 101 Y C 2.254 178.080 175.900 -0.123 0.000 1.146 101 Y CA 2.115 60.183 58.100 -0.053 0.000 1.164 101 Y CB -0.607 37.854 38.460 0.001 0.000 0.982 101 Y HN 0.459 nan 8.280 nan 0.000 0.515 102 Y N 1.215 121.397 120.300 -0.196 0.000 2.207 102 Y HA -0.325 4.224 4.550 -0.001 0.000 0.287 102 Y C 2.281 177.885 175.900 -0.494 0.000 1.156 102 Y CA 2.238 60.073 58.100 -0.442 0.000 1.182 102 Y CB -0.594 37.619 38.460 -0.411 0.000 0.979 102 Y HN 0.291 nan 8.280 nan 0.000 0.521 103 Q N -0.141 119.302 119.800 -0.594 0.000 2.084 103 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 103 Q C 2.574 178.303 176.000 -0.452 0.000 0.978 103 Q CA 1.416 56.878 55.803 -0.568 0.000 0.844 103 Q CB -0.425 28.089 28.738 -0.373 0.000 0.898 103 Q HN 0.630 nan 8.270 nan 0.000 0.426 104 A N 1.068 123.647 122.820 -0.401 0.000 1.908 104 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 104 A C 2.090 179.438 177.584 -0.393 0.000 1.181 104 A CA 1.223 53.038 52.037 -0.370 0.000 0.627 104 A CB -0.726 18.045 19.000 -0.381 0.000 0.818 104 A HN 0.292 nan 8.150 nan 0.000 0.445 105 L N -1.069 119.856 121.223 -0.496 0.000 2.083 105 L HA -0.250 4.090 4.340 -0.001 0.000 0.209 105 L C 2.867 179.605 176.870 -0.220 0.000 1.083 105 L CA 1.555 56.224 54.840 -0.285 0.000 0.752 105 L CB -0.602 41.210 42.059 -0.412 0.000 0.899 105 L HN 0.481 nan 8.230 nan 0.000 0.433 106 Q N -0.391 119.115 119.800 -0.491 0.000 2.124 106 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 106 Q C 2.405 178.289 176.000 -0.193 0.000 0.977 106 Q CA 1.590 57.168 55.803 -0.374 0.000 0.850 106 Q CB -0.161 28.266 28.738 -0.519 0.000 0.901 106 Q HN 0.589 nan 8.270 nan 0.000 0.429 107 A N 0.745 123.435 122.820 -0.216 0.000 1.854 107 A HA -0.130 4.189 4.320 -0.001 0.000 0.214 107 A C 1.969 179.457 177.584 -0.161 0.000 1.192 107 A CA 0.941 52.880 52.037 -0.163 0.000 0.611 107 A CB -0.553 18.347 19.000 -0.168 0.000 0.832 107 A HN 0.287 nan 8.150 nan 0.000 0.442 108 I N -1.832 118.602 120.570 -0.227 0.000 2.361 108 I HA -0.191 3.978 4.170 -0.001 0.000 0.251 108 I C 0.896 176.739 176.117 -0.457 0.000 1.133 108 I CA 1.190 62.259 61.300 -0.386 0.000 1.413 108 I CB -0.159 37.511 38.000 -0.550 0.000 1.073 108 I HN 0.273 nan 8.210 nan 0.000 0.424 109 F N 0.605 120.520 119.950 -0.058 0.000 2.750 109 F HA 0.250 4.776 4.527 -0.001 0.000 0.297 109 F C 0.893 176.817 175.800 0.207 0.000 1.138 109 F CA -0.489 57.569 58.000 0.096 0.000 1.346 109 F CB -0.274 38.731 39.000 0.008 0.000 0.965 109 F HN -0.076 nan 8.300 nan 0.000 0.514 110 E N 0.382 120.674 120.200 0.153 0.000 2.465 110 E HA 0.258 4.607 4.350 -0.001 0.000 0.260 110 E C 1.300 177.905 176.600 0.008 0.000 0.980 110 E CA 1.147 57.582 56.400 0.058 0.000 0.927 110 E CB 0.331 30.021 29.700 -0.017 0.000 0.934 110 E HN 0.606 nan 8.360 nan 0.000 0.459 111 G N 2.959 111.719 108.800 -0.067 0.000 2.213 111 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.236 111 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.236 111 G C -0.489 174.160 174.900 -0.418 0.000 0.991 111 G CA 0.216 45.161 45.100 -0.259 0.000 0.629 111 G HN 0.511 nan 8.290 nan 0.000 0.517 112 Y N 0.585 120.938 120.300 0.088 0.000 2.568 112 Y HA 0.679 5.229 4.550 -0.001 0.000 0.327 112 Y C 0.853 176.804 175.900 0.086 0.000 1.163 112 Y CA -0.408 57.752 58.100 0.100 0.000 1.219 112 Y CB 1.364 39.915 38.460 0.152 0.000 1.308 112 Y HN -0.011 nan 8.280 nan 0.000 0.503 113 T N 3.369 118.070 114.554 0.245 0.000 2.733 113 T HA 0.425 4.774 4.350 -0.001 0.000 0.294 113 T C -0.380 174.432 174.700 0.186 0.000 0.956 113 T CA -0.563 61.642 62.100 0.176 0.000 0.987 113 T CB -0.188 68.760 68.868 0.134 0.000 0.920 113 T HN 0.282 nan 8.240 nan 0.000 0.470 114 L N 3.097 124.449 121.223 0.215 0.000 2.292 114 L HA 0.503 4.843 4.340 -0.001 0.000 0.284 114 L C 0.641 177.740 176.870 0.383 0.000 1.065 114 L CA -0.510 54.517 54.840 0.311 0.000 0.806 114 L CB 1.281 43.528 42.059 0.313 0.000 1.175 114 L HN 0.556 nan 8.230 nan 0.000 0.431 115 S N 5.594 121.476 115.700 0.304 0.000 2.669 115 S HA 0.504 4.974 4.470 -0.001 0.000 0.315 115 S C -2.499 171.920 174.600 -0.301 0.000 1.106 115 S CA -1.531 56.706 58.200 0.062 0.000 1.107 115 S CB 1.220 64.430 63.200 0.016 0.000 0.990 115 S HN 0.284 nan 8.310 nan 0.000 0.471 116 P HA 0.218 nan 4.420 nan 0.000 0.271 116 P C -1.064 175.941 177.300 -0.491 0.000 1.216 116 P CA -0.288 62.236 63.100 -0.961 0.000 0.771 116 P CB 0.636 32.019 31.700 -0.528 0.000 0.864 117 Q N 1.381 120.898 119.800 -0.471 0.000 2.337 117 Q HA 0.368 4.708 4.340 -0.001 0.000 0.266 117 Q C -0.377 175.548 176.000 -0.125 0.000 1.023 117 Q CA -0.345 55.334 55.803 -0.208 0.000 0.829 117 Q CB 1.916 30.552 28.738 -0.169 0.000 1.306 117 Q HN 0.331 nan 8.270 nan 0.000 0.449 118 T N 3.172 117.692 114.554 -0.058 0.000 2.743 118 T HA 0.187 4.536 4.350 -0.001 0.000 0.292 118 T C 0.302 175.000 174.700 -0.004 0.000 0.972 118 T CA -0.468 61.612 62.100 -0.033 0.000 0.967 118 T CB 0.102 68.950 68.868 -0.034 0.000 0.926 118 T HN 0.494 nan 8.240 nan 0.000 0.459 119 N N 1.108 119.812 118.700 0.006 0.000 2.708 119 N HA -0.202 4.538 4.740 -0.001 0.000 0.249 119 N C 0.476 176.002 175.510 0.027 0.000 1.097 119 N CA 0.387 53.442 53.050 0.008 0.000 0.710 119 N CB -1.480 36.994 38.487 -0.022 0.000 1.032 119 N HN 0.695 nan 8.380 nan 0.000 0.551 120 F N 0.761 120.640 119.950 -0.118 0.000 2.095 120 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 120 F C 2.146 177.841 175.800 -0.174 0.000 1.104 120 F CA 1.562 59.464 58.000 -0.162 0.000 1.232 120 F CB -0.021 38.861 39.000 -0.196 0.000 0.987 120 F HN 0.123 nan 8.300 nan 0.000 0.475 121 M N 0.062 119.804 119.600 0.236 0.000 2.460 121 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 121 M C 2.087 178.343 176.300 -0.074 0.000 1.071 121 M CA 1.046 56.413 55.300 0.112 0.000 1.096 121 M CB -1.183 31.503 32.600 0.143 0.000 1.408 121 M HN 0.321 nan 8.290 nan 0.000 0.463 122 E N 0.825 120.982 120.200 -0.071 0.000 2.051 122 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 122 E C 1.730 178.244 176.600 -0.143 0.000 0.991 122 E CA 1.298 57.641 56.400 -0.097 0.000 0.799 122 E CB 0.215 29.879 29.700 -0.061 0.000 0.748 122 E HN 0.541 nan 8.360 nan 0.000 0.449 123 E N 0.861 120.961 120.200 -0.166 0.000 2.047 123 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 123 E C 2.516 179.007 176.600 -0.181 0.000 0.987 123 E CA 0.612 56.912 56.400 -0.166 0.000 0.799 123 E CB -0.869 28.715 29.700 -0.194 0.000 0.752 123 E HN 0.314 nan 8.360 nan 0.000 0.449 124 L N 0.465 121.553 121.223 -0.225 0.000 2.043 124 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 124 L C 2.884 179.440 176.870 -0.524 0.000 1.075 124 L CA 1.491 56.210 54.840 -0.201 0.000 0.752 124 L CB -0.431 41.584 42.059 -0.074 0.000 0.891 124 L HN 0.059 nan 8.230 nan 0.000 0.432 125 R N -0.902 119.188 120.500 -0.683 0.000 2.285 125 R HA -0.019 4.320 4.340 -0.001 0.000 0.213 125 R C 0.889 177.028 176.300 -0.268 0.000 1.068 125 R CA 0.442 56.084 56.100 -0.764 0.000 1.004 125 R CB -0.079 29.971 30.300 -0.416 0.000 0.873 125 R HN 0.338 nan 8.270 nan 0.000 0.467 126 M N 0.000 119.504 119.600 -0.160 0.000 2.572 126 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 126 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 126 M CB 0.000 32.567 32.600 -0.056 0.000 1.302 126 M HN 0.000 nan 8.290 nan 0.000 0.411