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 1ycp_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR EXXXVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVID 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.155 176.117 0.063 0.000 1.063 16 I CA 0.000 61.339 61.300 0.065 0.000 1.566 16 I CB 0.000 38.023 38.000 0.038 0.000 1.214 17 V N 6.431 126.389 119.914 0.073 0.000 2.406 17 V HA 0.398 4.520 4.120 0.004 0.000 0.272 17 V C 0.720 176.855 176.094 0.068 0.000 1.043 17 V CA -0.119 62.221 62.300 0.066 0.000 0.915 17 V CB 0.889 32.752 31.823 0.067 0.000 0.988 17 V HN 0.840 nan 8.190 nan 0.000 0.466 18 E N 2.354 122.586 120.200 0.053 0.000 2.468 18 E HA -0.155 4.197 4.350 0.004 0.000 0.264 18 E C 0.421 177.051 176.600 0.050 0.000 1.069 18 E CA 0.862 57.291 56.400 0.047 0.000 0.768 18 E CB -1.135 28.595 29.700 0.050 0.000 1.332 18 E HN 0.959 nan 8.360 nan 0.000 0.398 19 G N 0.064 108.888 108.800 0.041 0.000 2.990 19 G HA2 0.689 4.651 3.960 0.004 0.000 0.208 19 G HA3 0.689 4.651 3.960 0.004 0.000 0.208 19 G C -0.052 174.860 174.900 0.020 0.000 1.334 19 G CA 0.112 45.231 45.100 0.032 0.000 1.024 19 G HN 0.138 nan 8.290 nan 0.000 0.574 20 Q N -0.735 119.070 119.800 0.008 0.000 2.590 20 Q HA 0.326 4.668 4.340 0.004 0.000 0.295 20 Q C -1.802 174.196 176.000 -0.005 0.000 0.973 20 Q CA -0.822 54.985 55.803 0.007 0.000 0.768 20 Q CB 1.248 29.992 28.738 0.012 0.000 1.479 20 Q HN 0.348 nan 8.270 nan 0.000 0.419 21 D N 0.960 121.363 120.400 0.004 0.000 2.400 21 D HA 0.421 5.063 4.640 0.004 0.000 0.238 21 D C -0.485 175.822 176.300 0.012 0.000 1.157 21 D CA 0.380 54.382 54.000 0.003 0.000 0.889 21 D CB 0.869 41.689 40.800 0.032 0.000 1.199 21 D HN 0.641 nan 8.370 nan 0.000 0.436 22 A N 1.612 124.443 122.820 0.018 0.000 2.295 22 A HA 0.366 4.688 4.320 0.004 0.000 0.318 22 A C 0.030 177.685 177.584 0.119 0.000 1.134 22 A CA -0.627 51.426 52.037 0.026 0.000 0.827 22 A CB 0.474 19.446 19.000 -0.046 0.000 1.136 22 A HN 0.503 nan 8.150 nan 0.000 0.493 23 E N 0.328 120.544 120.200 0.027 0.000 2.316 23 E HA 0.304 4.656 4.350 0.004 0.000 0.275 23 E C 0.062 176.611 176.600 -0.085 0.000 1.029 23 E CA -0.327 56.063 56.400 -0.017 0.000 0.871 23 E CB 1.350 31.028 29.700 -0.037 0.000 1.022 23 E HN 0.578 nan 8.360 nan 0.000 0.418 24 V N 2.742 122.513 119.914 -0.238 0.000 2.529 24 V HA 0.375 4.497 4.120 0.004 0.000 0.292 24 V C 1.005 177.015 176.094 -0.140 0.000 1.028 24 V CA 1.091 63.188 62.300 -0.337 0.000 1.074 24 V CB -0.046 31.438 31.823 -0.566 0.000 0.958 24 V HN 0.911 nan 8.190 nan 0.000 0.481 25 G N 3.466 112.201 108.800 -0.108 0.000 2.148 25 G HA2 -0.232 3.730 3.960 0.004 0.000 0.203 25 G HA3 -0.232 3.730 3.960 0.004 0.000 0.203 25 G C 0.409 175.154 174.900 -0.259 0.000 0.993 25 G CA 0.356 45.340 45.100 -0.194 0.000 0.661 25 G HN 1.144 nan 8.290 nan 0.000 0.518 26 L N -0.067 121.010 121.223 -0.243 0.000 2.095 26 L HA 0.415 4.757 4.340 0.004 0.000 0.204 26 L C 1.203 177.748 176.870 -0.542 0.000 1.080 26 L CA 1.782 56.444 54.840 -0.296 0.000 0.759 26 L CB 0.244 42.184 42.059 -0.199 0.000 0.914 26 L HN 0.196 nan 8.230 nan 0.000 0.439 27 S N -0.784 114.537 115.700 -0.632 0.000 2.395 27 S HA 0.314 4.786 4.470 0.004 0.000 0.207 27 S C -1.955 172.006 174.600 -1.065 0.000 1.454 27 S CA -1.004 56.543 58.200 -1.087 0.000 1.211 27 S CB 1.323 64.131 63.200 -0.653 0.000 1.093 27 S HN 0.011 nan 8.310 nan 0.000 0.472 28 P HA -0.031 nan 4.420 nan 0.000 0.216 28 P C 0.666 177.776 177.300 -0.317 0.000 1.153 28 P CA 0.755 63.507 63.100 -0.579 0.000 0.848 28 P CB -0.053 31.382 31.700 -0.441 0.000 0.787 29 W N -0.221 121.081 121.300 0.004 0.000 3.435 29 W HA 0.303 4.966 4.660 0.005 0.000 0.303 29 W C 0.029 176.569 176.519 0.036 0.000 1.297 29 W CA -0.536 56.830 57.345 0.035 0.000 1.638 29 W CB -1.588 27.882 29.460 0.017 0.000 1.015 29 W HN -0.060 nan 8.180 nan 0.000 0.760 30 Q N 1.679 121.483 119.800 0.007 0.000 2.431 30 Q HA 0.389 4.731 4.340 0.004 0.000 0.249 30 Q C -0.971 175.137 176.000 0.180 0.000 1.025 30 Q CA -0.489 55.352 55.803 0.062 0.000 0.835 30 Q CB 1.008 29.658 28.738 -0.146 0.000 1.207 30 Q HN 0.143 nan 8.270 nan 0.000 0.490 31 V N 4.401 124.452 119.914 0.229 0.000 2.716 31 V HA 0.470 4.593 4.120 0.004 0.000 0.304 31 V C 0.050 176.338 176.094 0.325 0.000 1.053 31 V CA -0.768 61.677 62.300 0.242 0.000 0.984 31 V CB 1.676 33.615 31.823 0.194 0.000 1.021 31 V HN 0.877 nan 8.190 nan 0.000 0.467 32 M N 4.617 124.380 119.600 0.271 0.000 2.205 32 M HA 0.465 4.947 4.480 0.004 0.000 0.344 32 M C -1.213 175.204 176.300 0.196 0.000 1.085 32 M CA -0.355 55.093 55.300 0.247 0.000 1.001 32 M CB 0.971 33.551 32.600 -0.034 0.000 1.626 32 M HN 0.493 nan 8.290 nan 0.000 0.442 33 L N 6.150 127.506 121.223 0.222 0.000 2.259 33 L HA 0.423 4.766 4.340 0.004 0.000 0.288 33 L C -1.582 175.435 176.870 0.245 0.000 1.051 33 L CA -0.062 54.895 54.840 0.195 0.000 0.824 33 L CB 0.344 42.496 42.059 0.154 0.000 1.206 33 L HN 0.761 nan 8.230 nan 0.000 0.429 34 F N 4.960 124.927 119.950 0.028 0.000 2.541 34 F HA 0.560 5.089 4.527 0.004 0.000 0.331 34 F C 0.637 176.441 175.800 0.007 0.000 1.057 34 F CA -0.629 57.374 58.000 0.006 0.000 0.975 34 F CB 1.278 40.270 39.000 -0.013 0.000 1.246 34 F HN 0.512 nan 8.300 nan 0.000 0.484 35 R N 0.577 120.896 120.500 -0.301 0.000 3.139 35 R HA 0.590 4.932 4.340 0.004 0.000 0.218 35 R C -0.746 175.455 176.300 -0.166 0.000 1.637 35 R CA -0.751 55.237 56.100 -0.188 0.000 0.971 35 R CB 0.189 30.365 30.300 -0.207 0.000 2.211 35 R HN 0.506 nan 8.270 nan 0.000 0.535 36 S N 1.094 116.762 115.700 -0.052 0.000 2.481 36 S HA 0.307 4.779 4.470 0.004 0.000 0.276 36 S C -1.994 172.566 174.600 -0.067 0.000 1.247 36 S CA -1.262 56.906 58.200 -0.052 0.000 1.053 36 S CB 0.258 63.441 63.200 -0.028 0.000 0.925 36 S HN 0.395 nan 8.310 nan 0.000 0.491 37 P HA 0.227 nan 4.420 nan 0.000 0.278 37 P C -0.617 176.589 177.300 -0.156 0.000 1.238 37 P CA -0.521 62.529 63.100 -0.083 0.000 0.794 37 P CB 0.363 32.020 31.700 -0.072 0.000 0.955 38 Q N 1.448 121.165 119.800 -0.139 0.000 2.326 38 Q HA 0.052 4.394 4.340 0.004 0.000 0.314 38 Q C 0.005 175.636 176.000 -0.616 0.000 1.091 38 Q CA 0.970 56.576 55.803 -0.329 0.000 0.974 38 Q CB 0.407 29.219 28.738 0.122 0.000 1.220 38 Q HN 0.478 nan 8.270 nan 0.000 0.398 39 E N 1.725 121.115 120.200 -1.350 0.000 2.478 39 E HA 0.173 4.525 4.350 0.004 0.000 0.293 39 E C -1.823 174.298 176.600 -0.799 0.000 1.011 39 E CA -0.423 55.517 56.400 -0.767 0.000 0.834 39 E CB 1.182 30.652 29.700 -0.383 0.000 1.226 39 E HN 0.529 nan 8.360 nan 0.000 0.419 40 L N 5.979 127.062 121.223 -0.234 0.000 2.349 40 L HA 0.326 4.668 4.340 0.004 0.000 0.275 40 L C 0.189 177.072 176.870 0.023 0.000 1.115 40 L CA 0.019 54.899 54.840 0.066 0.000 0.820 40 L CB 0.616 42.780 42.059 0.175 0.000 1.135 40 L HN 0.781 nan 8.230 nan 0.000 0.445 41 L N 3.708 124.975 121.223 0.073 0.000 2.624 41 L HA 0.250 4.593 4.340 0.004 0.000 0.222 41 L C 0.294 177.237 176.870 0.121 0.000 1.046 41 L CA 0.031 54.913 54.840 0.069 0.000 0.872 41 L CB 0.568 42.657 42.059 0.050 0.000 1.190 41 L HN 0.591 nan 8.230 nan 0.000 0.487 42 c N -1.468 117.223 118.600 0.151 0.000 3.230 42 c HA 0.695 5.267 4.570 0.004 0.000 0.376 42 c C 0.045 174.263 174.090 0.213 0.000 1.956 42 c CA -0.691 55.740 56.329 0.170 0.000 1.141 42 c CB 0.917 43.502 42.510 0.125 0.000 2.302 42 c HN 0.359 nan 8.230 nan 0.000 0.422 43 G N -0.428 108.490 108.800 0.197 0.000 2.568 43 G HA2 0.946 4.908 3.960 0.004 0.000 0.313 43 G HA3 0.946 4.908 3.960 0.004 0.000 0.313 43 G C -0.978 174.032 174.900 0.182 0.000 1.227 43 G CA 0.325 45.556 45.100 0.219 0.000 0.979 43 G HN 1.654 nan 8.290 nan 0.000 0.486 44 A N -0.592 122.346 122.820 0.197 0.000 2.467 44 A HA 0.918 5.240 4.320 0.004 0.000 0.301 44 A C -0.457 177.254 177.584 0.213 0.000 1.126 44 A CA 0.173 52.322 52.037 0.187 0.000 0.632 44 A CB 1.083 20.190 19.000 0.178 0.000 1.331 44 A HN 2.201 nan 8.150 nan 0.000 0.482 45 S N -0.501 115.331 115.700 0.220 0.000 2.556 45 S HA 0.699 5.171 4.470 0.004 0.000 0.271 45 S C -1.226 173.526 174.600 0.252 0.000 1.135 45 S CA -0.684 57.672 58.200 0.260 0.000 0.858 45 S CB 1.430 64.785 63.200 0.258 0.000 1.114 45 S HN 1.066 nan 8.310 nan 0.000 0.468 46 L N 3.020 124.417 121.223 0.290 0.000 2.283 46 L HA 0.419 4.761 4.340 0.004 0.000 0.287 46 L C 0.524 177.543 176.870 0.248 0.000 1.073 46 L CA -0.393 54.601 54.840 0.257 0.000 0.822 46 L CB 0.700 42.909 42.059 0.250 0.000 1.186 46 L HN 0.944 nan 8.230 nan 0.000 0.436 47 I N 0.832 121.533 120.570 0.219 0.000 4.018 47 I HA 0.248 4.421 4.170 0.004 0.000 0.337 47 I C 0.545 176.767 176.117 0.175 0.000 1.327 47 I CA -0.045 61.360 61.300 0.174 0.000 1.100 47 I CB 0.691 38.781 38.000 0.150 0.000 1.025 47 I HN 0.533 nan 8.210 nan 0.000 0.396 48 S N 1.446 117.268 115.700 0.203 0.000 2.715 48 S HA 0.129 4.601 4.470 0.004 0.000 0.284 48 S C -0.847 173.841 174.600 0.148 0.000 1.216 48 S CA 0.172 58.483 58.200 0.185 0.000 0.970 48 S CB 0.619 63.983 63.200 0.274 0.000 1.273 48 S HN 0.385 nan 8.310 nan 0.000 0.509 49 D N -0.336 120.128 120.400 0.107 0.000 2.363 49 D HA 0.309 4.951 4.640 0.004 0.000 0.214 49 D C 0.956 177.265 176.300 0.015 0.000 1.093 49 D CA -0.079 53.953 54.000 0.053 0.000 0.837 49 D CB -0.038 40.774 40.800 0.021 0.000 0.948 49 D HN 0.482 nan 8.370 nan 0.000 0.507 50 R N -1.772 118.728 120.500 0.000 0.000 2.582 50 R HA 0.246 4.588 4.340 0.004 0.000 0.285 50 R C -0.634 175.482 176.300 -0.307 0.000 0.940 50 R CA -0.329 55.660 56.100 -0.185 0.000 1.072 50 R CB 0.554 30.666 30.300 -0.314 0.000 1.527 50 R HN -0.020 nan 8.270 nan 0.000 0.538 51 W N 0.696 122.031 121.300 0.058 0.000 2.529 51 W HA 0.604 5.266 4.660 0.003 0.000 0.321 51 W C -0.589 175.984 176.519 0.090 0.000 1.047 51 W CA -0.794 56.593 57.345 0.069 0.000 1.216 51 W CB 1.764 31.251 29.460 0.044 0.000 1.357 51 W HN -0.334 nan 8.180 nan 0.000 0.489 52 V N 4.665 124.816 119.914 0.394 0.000 2.604 52 V HA 0.450 4.572 4.120 0.004 0.000 0.305 52 V C -0.968 175.304 176.094 0.296 0.000 1.043 52 V CA -1.059 61.413 62.300 0.286 0.000 0.888 52 V CB 1.807 33.755 31.823 0.207 0.000 0.995 52 V HN 0.322 nan 8.190 nan 0.000 0.429 53 L N 4.255 125.624 121.223 0.244 0.000 2.317 53 L HA 0.884 5.226 4.340 0.004 0.000 0.281 53 L C -0.063 176.922 176.870 0.191 0.000 1.024 53 L CA 0.819 55.795 54.840 0.227 0.000 0.810 53 L CB 1.916 44.098 42.059 0.204 0.000 1.240 53 L HN 0.859 nan 8.230 nan 0.000 0.427 54 T N 2.759 117.414 114.554 0.168 0.000 2.731 54 T HA 0.801 5.154 4.350 0.004 0.000 0.300 54 T C -1.422 173.299 174.700 0.036 0.000 1.283 54 T CA -0.065 62.098 62.100 0.105 0.000 1.005 54 T CB 1.159 70.083 68.868 0.093 0.000 1.420 54 T HN 0.840 nan 8.240 nan 0.000 0.503 55 A N 0.842 123.620 122.820 -0.070 0.000 2.331 55 A HA 0.716 5.038 4.320 0.004 0.000 0.283 55 A C 1.514 178.915 177.584 -0.304 0.000 1.142 55 A CA 0.243 52.149 52.037 -0.219 0.000 0.812 55 A CB 0.258 19.016 19.000 -0.404 0.000 1.074 55 A HN 1.262 nan 8.150 nan 0.000 0.497 56 A N 1.387 123.987 122.820 -0.367 0.000 1.972 56 A HA -0.171 4.151 4.320 0.004 0.000 0.219 56 A C 1.761 179.135 177.584 -0.350 0.000 1.169 56 A CA 1.789 53.550 52.037 -0.461 0.000 0.635 56 A CB -1.059 17.356 19.000 -0.975 0.000 0.810 56 A HN 1.090 nan 8.150 nan 0.000 0.446 57 H N -2.192 116.783 119.070 -0.159 0.000 2.545 57 H HA -0.064 4.494 4.556 0.003 0.000 0.282 57 H C 1.715 177.072 175.328 0.049 0.000 1.020 57 H CA 1.186 57.278 56.048 0.073 0.000 1.243 57 H CB -0.612 29.259 29.762 0.182 0.000 1.377 57 H HN 0.431 nan 8.280 nan 0.000 0.581 58 c N 1.230 119.739 118.600 -0.152 0.000 2.448 58 c HA 0.190 4.763 4.570 0.004 0.000 0.280 58 c C 1.435 175.540 174.090 0.025 0.000 1.398 58 c CA -0.139 56.186 56.329 -0.008 0.000 1.774 58 c CB -0.734 41.732 42.510 -0.073 0.000 1.888 58 c HN 0.354 nan 8.230 nan 0.000 0.519 59 L N 0.293 121.518 121.223 0.002 0.000 2.331 59 L HA 0.444 4.786 4.340 0.004 0.000 0.268 59 L C 0.624 177.507 176.870 0.022 0.000 1.015 59 L CA -0.198 54.650 54.840 0.014 0.000 0.807 59 L CB 0.988 43.054 42.059 0.011 0.000 1.293 59 L HN 0.090 nan 8.230 nan 0.000 0.451 60 T N -2.738 111.811 114.554 -0.007 0.000 2.912 60 T HA 0.282 4.635 4.350 0.004 0.000 0.280 60 T C 1.230 175.924 174.700 -0.010 0.000 0.989 60 T CA -0.469 61.624 62.100 -0.010 0.000 0.995 60 T CB 1.508 70.369 68.868 -0.012 0.000 1.077 60 T HN 0.422 nan 8.240 nan 0.000 0.531 61 V N -1.063 118.840 119.914 -0.018 0.000 2.469 61 V HA -0.091 4.031 4.120 0.004 0.000 0.251 61 V C 1.167 177.255 176.094 -0.009 0.000 1.064 61 V CA 1.727 64.016 62.300 -0.018 0.000 1.066 61 V CB -1.589 30.215 31.823 -0.032 0.000 0.667 61 V HN 0.981 nan 8.190 nan 0.000 0.461 62 D N -1.080 119.314 120.400 -0.010 0.000 3.060 62 D HA 0.178 4.820 4.640 0.004 0.000 0.245 62 D C 0.628 176.924 176.300 -0.006 0.000 1.274 62 D CA 0.074 54.070 54.000 -0.007 0.000 0.864 62 D CB 0.101 40.895 40.800 -0.009 0.000 1.073 62 D HN 0.411 nan 8.370 nan 0.000 0.473 63 D N -0.296 120.102 120.400 -0.003 0.000 2.453 63 D HA 0.152 4.794 4.640 0.004 0.000 0.256 63 D C 0.156 176.456 176.300 0.001 0.000 1.152 63 D CA 0.058 54.054 54.000 -0.007 0.000 0.818 63 D CB 1.361 42.154 40.800 -0.011 0.000 1.259 63 D HN 0.241 nan 8.370 nan 0.000 0.531 64 L N 0.492 121.726 121.223 0.018 0.000 2.257 64 L HA 0.653 4.995 4.340 0.004 0.000 0.257 64 L C -0.725 176.186 176.870 0.067 0.000 1.033 64 L CA -0.866 54.001 54.840 0.045 0.000 0.835 64 L CB 1.964 44.052 42.059 0.048 0.000 1.398 64 L HN -0.268 nan 8.230 nan 0.000 0.429 65 L N 0.027 121.317 121.223 0.112 0.000 2.502 65 L HA 0.776 5.118 4.340 0.004 0.000 0.253 65 L C -1.283 175.663 176.870 0.127 0.000 1.070 65 L CA -0.832 54.077 54.840 0.113 0.000 0.871 65 L CB 2.389 44.541 42.059 0.155 0.000 1.487 65 L HN 0.326 nan 8.230 nan 0.000 0.408 66 V N -1.376 118.591 119.914 0.089 0.000 2.668 66 V HA 0.617 4.739 4.120 0.004 0.000 0.304 66 V C -0.961 175.154 176.094 0.035 0.000 1.071 66 V CA -0.808 61.542 62.300 0.082 0.000 0.894 66 V CB 1.732 33.605 31.823 0.084 0.000 1.008 66 V HN 0.668 nan 8.190 nan 0.000 0.425 67 R N 4.792 125.290 120.500 -0.003 0.000 2.278 67 R HA 0.592 4.934 4.340 0.004 0.000 0.322 67 R C -0.819 175.482 176.300 0.001 0.000 1.058 67 R CA -0.377 55.687 56.100 -0.059 0.000 0.991 67 R CB 1.446 31.621 30.300 -0.208 0.000 1.140 67 R HN 0.770 nan 8.270 nan 0.000 0.518 68 I N 1.105 121.690 120.570 0.025 0.000 2.395 68 I HA 0.227 4.399 4.170 0.004 0.000 0.289 68 I C 0.987 177.132 176.117 0.046 0.000 1.023 68 I CA -0.044 61.294 61.300 0.064 0.000 1.350 68 I CB 1.263 39.302 38.000 0.065 0.000 1.409 68 I HN 0.765 nan 8.210 nan 0.000 0.507 69 G N 4.807 113.658 108.800 0.086 0.000 2.587 69 G HA2 -0.199 3.763 3.960 0.004 0.000 0.274 69 G HA3 -0.199 3.763 3.960 0.004 0.000 0.274 69 G C -0.568 174.361 174.900 0.049 0.000 1.046 69 G CA -0.413 44.730 45.100 0.071 0.000 1.308 69 G HN 0.710 nan 8.290 nan 0.000 0.529 70 K N -0.693 119.805 120.400 0.163 0.000 2.469 70 K HA 0.703 5.025 4.320 0.004 0.000 0.268 70 K C 0.406 177.246 176.600 0.400 0.000 1.027 70 K CA -0.936 55.448 56.287 0.163 0.000 0.893 70 K CB 1.805 34.321 32.500 0.026 0.000 1.460 70 K HN 0.339 nan 8.250 nan 0.000 0.449 71 H N -1.062 118.140 119.070 0.220 0.000 2.006 71 H HA 0.336 4.894 4.556 0.002 0.000 0.189 71 H C -0.496 175.038 175.328 0.343 0.000 0.887 71 H CA 0.350 56.557 56.048 0.265 0.000 0.958 71 H CB 0.789 30.602 29.762 0.086 0.000 1.163 71 H HN 0.339 nan 8.280 nan 0.000 0.364 72 S N 1.855 117.599 115.700 0.073 0.000 2.489 72 S HA 0.194 4.666 4.470 0.004 0.000 0.277 72 S C 1.151 175.651 174.600 -0.167 0.000 1.230 72 S CA -0.413 57.771 58.200 -0.027 0.000 1.053 72 S CB 1.396 64.585 63.200 -0.018 0.000 0.955 72 S HN 0.404 nan 8.310 nan 0.000 0.488 73 R N 1.997 122.333 120.500 -0.274 0.000 2.159 73 R HA -0.130 4.212 4.340 0.004 0.000 0.237 73 R C 1.526 177.581 176.300 -0.408 0.000 1.131 73 R CA 2.048 57.736 56.100 -0.686 0.000 0.982 73 R CB -0.203 29.812 30.300 -0.476 0.000 0.868 73 R HN 0.833 nan 8.270 nan 0.000 0.453 74 T N -2.393 112.035 114.554 -0.209 0.000 3.138 74 T HA 0.058 4.410 4.350 0.004 0.000 0.245 74 T C 0.901 175.551 174.700 -0.084 0.000 0.982 74 T CA -0.402 61.623 62.100 -0.126 0.000 1.134 74 T CB -0.328 68.504 68.868 -0.060 0.000 1.032 74 T HN 0.138 nan 8.240 nan 0.000 0.442 75 R N 1.750 122.216 120.500 -0.057 0.000 2.457 75 R HA 0.061 4.403 4.340 0.004 0.000 0.335 75 R C 0.161 176.456 176.300 -0.008 0.000 1.003 75 R CA -0.381 55.709 56.100 -0.016 0.000 1.003 75 R CB -0.438 29.854 30.300 -0.013 0.000 0.950 75 R HN 0.523 nan 8.270 nan 0.000 0.428 76 Y N 4.771 124.996 120.300 -0.126 0.000 2.555 76 Y HA 0.043 4.595 4.550 0.004 0.000 0.447 76 Y C 1.097 176.932 175.900 -0.108 0.000 1.389 76 Y CA 0.242 58.256 58.100 -0.144 0.000 2.017 76 Y CB 0.441 38.810 38.460 -0.153 0.000 1.787 76 Y HN 0.689 nan 8.280 nan 0.000 0.655 77 R N -0.784 119.431 120.500 -0.476 0.000 3.350 77 R HA 0.141 4.483 4.340 0.004 0.000 0.148 77 R C -0.014 176.135 176.300 -0.252 0.000 0.732 77 R CA 0.049 55.943 56.100 -0.342 0.000 1.152 77 R CB 0.030 30.384 30.300 0.090 0.000 1.613 77 R HN 0.383 nan 8.270 nan 0.000 0.529 78 K N 1.531 121.822 120.400 -0.181 0.000 3.129 78 K HA 0.189 4.512 4.320 0.004 0.000 0.224 78 K C 0.066 176.558 176.600 -0.180 0.000 1.249 78 K CA 0.238 56.443 56.287 -0.138 0.000 1.177 78 K CB 0.569 33.023 32.500 -0.077 0.000 1.393 78 K HN 0.213 nan 8.250 nan 0.000 0.459 79 V N -2.762 117.003 119.914 -0.248 0.000 3.236 79 V HA 0.205 4.327 4.120 0.004 0.000 0.254 79 V C -0.145 175.800 176.094 -0.247 0.000 1.761 79 V CA 0.023 62.145 62.300 -0.297 0.000 1.017 79 V CB -0.605 30.887 31.823 -0.553 0.000 0.911 79 V HN 0.338 nan 8.190 nan 0.000 0.374 80 E N 1.542 121.564 120.200 -0.297 0.000 2.222 80 E HA 0.654 5.006 4.350 0.004 0.000 0.272 80 E C -0.798 175.687 176.600 -0.191 0.000 0.982 80 E CA -0.997 55.247 56.400 -0.260 0.000 0.842 80 E CB 2.050 31.524 29.700 -0.376 0.000 1.144 80 E HN 0.126 nan 8.360 nan 0.000 0.397 81 K N 3.425 123.766 120.400 -0.097 0.000 2.502 81 K HA 0.380 4.702 4.320 0.004 0.000 0.254 81 K C -1.069 175.530 176.600 -0.002 0.000 0.947 81 K CA -0.678 55.589 56.287 -0.034 0.000 0.834 81 K CB 0.950 33.444 32.500 -0.010 0.000 1.112 81 K HN 0.656 nan 8.250 nan 0.000 0.427 82 I N 1.466 122.057 120.570 0.035 0.000 2.577 82 I HA 0.380 4.552 4.170 0.004 0.000 0.300 82 I C 0.203 176.338 176.117 0.030 0.000 0.990 82 I CA -0.413 60.911 61.300 0.040 0.000 1.283 82 I CB 1.605 39.645 38.000 0.066 0.000 1.411 82 I HN 0.430 nan 8.210 nan 0.000 0.515 83 S N 4.344 120.060 115.700 0.028 0.000 2.565 83 S HA 0.602 5.074 4.470 0.004 0.000 0.269 83 S C -0.725 173.887 174.600 0.021 0.000 1.153 83 S CA -0.994 57.217 58.200 0.018 0.000 0.835 83 S CB 1.884 65.090 63.200 0.010 0.000 1.122 83 S HN 0.429 nan 8.310 nan 0.000 0.462 84 M N 1.635 121.240 119.600 0.007 0.000 2.613 84 M HA 0.577 5.059 4.480 0.004 0.000 0.301 84 M C -0.992 175.302 176.300 -0.010 0.000 1.205 84 M CA -0.718 54.586 55.300 0.006 0.000 0.950 84 M CB 0.649 33.248 32.600 -0.000 0.000 1.585 84 M HN 0.464 nan 8.290 nan 0.000 0.490 85 L N -0.034 121.181 121.223 -0.012 0.000 2.352 85 L HA 0.340 4.682 4.340 0.004 0.000 0.269 85 L C 0.370 177.210 176.870 -0.049 0.000 1.034 85 L CA -0.339 54.482 54.840 -0.032 0.000 0.806 85 L CB 1.024 43.074 42.059 -0.015 0.000 1.244 85 L HN 0.698 nan 8.230 nan 0.000 0.447 86 D N -0.383 119.971 120.400 -0.077 0.000 2.615 86 D HA 0.132 4.774 4.640 0.004 0.000 0.259 86 D C -0.047 176.200 176.300 -0.087 0.000 0.999 86 D CA 0.973 54.927 54.000 -0.078 0.000 0.938 86 D CB 0.678 41.417 40.800 -0.101 0.000 1.121 86 D HN 0.355 nan 8.370 nan 0.000 0.487 87 K N -0.870 119.458 120.400 -0.119 0.000 2.469 87 K HA 0.654 4.976 4.320 0.004 0.000 0.268 87 K C -1.262 175.207 176.600 -0.219 0.000 1.027 87 K CA -0.555 55.596 56.287 -0.227 0.000 0.893 87 K CB 2.709 34.974 32.500 -0.392 0.000 1.460 87 K HN -0.143 nan 8.250 nan 0.000 0.449 88 I N 2.113 122.474 120.570 -0.349 0.000 2.534 88 I HA 0.305 4.477 4.170 0.004 0.000 0.286 88 I C -1.565 174.403 176.117 -0.248 0.000 1.094 88 I CA -0.624 60.590 61.300 -0.143 0.000 1.055 88 I CB 1.280 39.255 38.000 -0.043 0.000 1.225 88 I HN 0.485 nan 8.210 nan 0.000 0.435 89 Y N 6.608 127.052 120.300 0.241 0.000 2.328 89 Y HA 0.597 5.149 4.550 0.003 0.000 0.337 89 Y C -0.028 176.112 175.900 0.399 0.000 0.966 89 Y CA -0.651 57.623 58.100 0.291 0.000 1.136 89 Y CB 1.450 40.048 38.460 0.230 0.000 1.170 89 Y HN 0.282 nan 8.280 nan 0.000 0.470 90 I N 3.484 124.328 120.570 0.457 0.000 2.433 90 I HA 0.178 4.351 4.170 0.004 0.000 0.292 90 I C 0.053 176.341 176.117 0.284 0.000 1.001 90 I CA -1.009 60.468 61.300 0.296 0.000 1.119 90 I CB 1.199 39.303 38.000 0.174 0.000 1.289 90 I HN 0.630 nan 8.210 nan 0.000 0.438 91 H N 8.673 127.633 119.070 -0.183 0.000 3.064 91 H HA 0.020 4.578 4.556 0.003 0.000 0.329 91 H C -1.684 173.615 175.328 -0.048 0.000 1.020 91 H CA -0.599 55.155 56.048 -0.489 0.000 1.402 91 H CB 1.286 30.541 29.762 -0.846 0.000 1.379 91 H HN 0.357 nan 8.280 nan 0.000 0.594 92 P HA 0.049 nan 4.420 nan 0.000 0.245 92 P C 0.342 177.794 177.300 0.252 0.000 1.212 92 P CA 0.634 63.859 63.100 0.209 0.000 0.774 92 P CB 0.385 32.162 31.700 0.129 0.000 0.999 93 R N -1.204 119.534 120.500 0.396 0.000 2.590 93 R HA 0.140 4.482 4.340 0.004 0.000 0.410 93 R C -0.164 176.137 176.300 0.001 0.000 1.010 93 R CA -0.626 55.553 56.100 0.130 0.000 1.155 93 R CB -0.021 30.340 30.300 0.100 0.000 1.455 93 R HN 0.032 nan 8.270 nan 0.000 0.567 94 Y N 1.951 122.221 120.300 -0.050 0.000 2.697 94 Y HA 0.060 4.612 4.550 0.004 0.000 0.349 94 Y C -0.007 175.853 175.900 -0.066 0.000 1.120 94 Y CA -0.781 57.277 58.100 -0.071 0.000 1.468 94 Y CB 0.003 38.480 38.460 0.029 0.000 1.182 94 Y HN -0.094 nan 8.280 nan 0.000 0.525 95 N N 8.537 127.043 118.700 -0.323 0.000 2.671 95 N HA -0.043 4.699 4.740 0.004 0.000 0.274 95 N C -0.074 175.049 175.510 -0.645 0.000 1.188 95 N CA -0.264 52.486 53.050 -0.499 0.000 1.065 95 N CB -0.249 38.059 38.487 -0.299 0.000 1.415 95 N HN 0.867 nan 8.380 nan 0.000 0.511 96 W N 3.425 124.235 121.300 -0.815 0.000 3.043 96 W HA 0.187 4.849 4.660 0.003 0.000 0.435 96 W C 0.841 177.170 176.519 -0.317 0.000 0.851 96 W CA -0.695 56.281 57.345 -0.614 0.000 2.031 96 W CB -0.743 28.358 29.460 -0.598 0.000 0.919 96 W HN 0.490 nan 8.180 nan 0.000 0.796 97 E N 3.241 123.228 120.200 -0.356 0.000 2.485 97 E HA -0.393 3.959 4.350 0.004 0.000 0.251 97 E C 1.202 177.627 176.600 -0.293 0.000 1.042 97 E CA 3.422 59.655 56.400 -0.279 0.000 1.158 97 E CB -0.379 29.161 29.700 -0.267 0.000 1.065 97 E HN 0.470 nan 8.360 nan 0.000 0.502 98 N N -0.671 117.850 118.700 -0.297 0.000 2.170 98 N HA 0.099 4.841 4.740 0.004 0.000 0.222 98 N C 0.408 175.711 175.510 -0.345 0.000 1.218 98 N CA 0.239 53.071 53.050 -0.364 0.000 0.889 98 N CB 0.580 38.899 38.487 -0.280 0.000 1.083 98 N HN 0.406 nan 8.380 nan 0.000 0.520 99 L N -0.167 120.930 121.223 -0.209 0.000 4.089 99 L HA -0.210 4.132 4.340 0.004 0.000 0.408 99 L C -0.694 176.265 176.870 0.148 0.000 1.184 99 L CA 0.517 55.374 54.840 0.028 0.000 0.947 99 L CB -1.543 40.545 42.059 0.048 0.000 2.066 99 L HN 0.311 nan 8.230 nan 0.000 0.851 100 D N 1.240 121.654 120.400 0.023 0.000 2.455 100 D HA 0.149 4.791 4.640 0.004 0.000 0.241 100 D C 0.806 177.138 176.300 0.052 0.000 1.138 100 D CA 0.543 54.560 54.000 0.028 0.000 0.877 100 D CB 0.425 41.191 40.800 -0.056 0.000 1.187 100 D HN 0.173 nan 8.370 nan 0.000 0.451 101 R N 1.960 122.451 120.500 -0.015 0.000 3.059 101 R HA -0.217 4.125 4.340 0.004 0.000 0.251 101 R C -0.913 175.370 176.300 -0.029 0.000 0.886 101 R CA 0.472 56.475 56.100 -0.162 0.000 0.634 101 R CB -1.149 28.822 30.300 -0.549 0.000 1.282 101 R HN 0.405 nan 8.270 nan 0.000 0.487 102 D N 1.818 122.238 120.400 0.032 0.000 2.638 102 D HA 0.359 5.001 4.640 0.004 0.000 0.245 102 D C -0.373 175.841 176.300 -0.144 0.000 1.176 102 D CA -0.288 53.675 54.000 -0.062 0.000 0.996 102 D CB 0.270 41.176 40.800 0.178 0.000 1.012 102 D HN 0.405 nan 8.370 nan 0.000 0.515 103 I N 0.855 121.290 120.570 -0.224 0.000 2.934 103 I HA 0.800 4.972 4.170 0.004 0.000 0.306 103 I C -1.657 174.405 176.117 -0.091 0.000 1.110 103 I CA -0.728 60.500 61.300 -0.120 0.000 1.019 103 I CB 1.898 39.837 38.000 -0.101 0.000 1.227 103 I HN 0.268 nan 8.210 nan 0.000 0.434 104 A N 6.396 129.295 122.820 0.132 0.000 2.589 104 A HA 0.726 5.048 4.320 0.004 0.000 0.296 104 A C -2.185 175.645 177.584 0.410 0.000 1.062 104 A CA -0.447 51.767 52.037 0.295 0.000 0.686 104 A CB 1.510 20.587 19.000 0.128 0.000 1.282 104 A HN 0.617 nan 8.150 nan 0.000 0.404 105 L N 1.847 123.383 121.223 0.522 0.000 2.349 105 L HA 0.523 4.865 4.340 0.004 0.000 0.278 105 L C -1.401 175.804 176.870 0.558 0.000 0.996 105 L CA -0.694 54.426 54.840 0.468 0.000 0.825 105 L CB 1.661 43.873 42.059 0.255 0.000 1.243 105 L HN 0.608 nan 8.230 nan 0.000 0.412 106 L N 4.242 125.735 121.223 0.449 0.000 2.272 106 L HA 0.400 4.742 4.340 0.004 0.000 0.289 106 L C 0.030 177.028 176.870 0.213 0.000 1.032 106 L CA -0.356 54.665 54.840 0.302 0.000 0.810 106 L CB 1.205 43.373 42.059 0.182 0.000 1.205 106 L HN 0.344 nan 8.230 nan 0.000 0.422 107 K N 3.333 123.741 120.400 0.013 0.000 2.249 107 K HA 0.496 4.818 4.320 0.004 0.000 0.280 107 K C -0.899 175.549 176.600 -0.255 0.000 1.033 107 K CA -0.066 55.963 56.287 -0.430 0.000 0.946 107 K CB 0.540 32.794 32.500 -0.410 0.000 1.005 107 K HN 0.514 nan 8.250 nan 0.000 0.469 108 L N 5.498 126.536 121.223 -0.308 0.000 2.292 108 L HA 0.239 4.581 4.340 0.004 0.000 0.284 108 L C 1.504 178.281 176.870 -0.156 0.000 1.065 108 L CA -0.464 54.277 54.840 -0.165 0.000 0.806 108 L CB 1.360 43.345 42.059 -0.123 0.000 1.175 108 L HN 0.865 nan 8.230 nan 0.000 0.431 109 K N 3.152 123.495 120.400 -0.094 0.000 2.052 109 K HA -0.171 4.151 4.320 0.004 0.000 0.215 109 K C 0.372 176.927 176.600 -0.075 0.000 1.053 109 K CA 1.676 57.919 56.287 -0.074 0.000 0.934 109 K CB 0.215 32.689 32.500 -0.044 0.000 0.717 109 K HN 0.699 nan 8.250 nan 0.000 0.450 110 R N -0.464 119.997 120.500 -0.066 0.000 2.698 110 R HA 0.393 4.735 4.340 0.004 0.000 0.275 110 R C -2.918 173.348 176.300 -0.057 0.000 1.001 110 R CA -2.009 54.057 56.100 -0.057 0.000 0.896 110 R CB 1.145 31.424 30.300 -0.035 0.000 1.218 110 R HN -0.182 nan 8.270 nan 0.000 0.462 111 P HA -0.128 nan 4.420 nan 0.000 0.278 111 P C -0.763 176.524 177.300 -0.023 0.000 1.369 111 P CA 0.052 63.127 63.100 -0.041 0.000 0.994 111 P CB 0.324 32.007 31.700 -0.028 0.000 0.984 112 I N -0.200 120.364 120.570 -0.010 0.000 2.582 112 I HA 0.163 4.335 4.170 0.004 0.000 0.292 112 I C -0.277 175.840 176.117 -0.001 0.000 1.066 112 I CA -0.493 60.807 61.300 0.000 0.000 1.053 112 I CB 1.753 39.762 38.000 0.016 0.000 1.241 112 I HN 0.112 nan 8.210 nan 0.000 0.421 113 E N 6.694 126.894 120.200 0.001 0.000 1.932 113 E HA 0.154 4.506 4.350 0.004 0.000 0.275 113 E C -0.821 175.781 176.600 0.003 0.000 1.159 113 E CA -0.626 55.773 56.400 -0.001 0.000 0.905 113 E CB 0.322 30.024 29.700 0.002 0.000 1.059 113 E HN 0.398 nan 8.360 nan 0.000 0.400 114 L N 2.373 123.587 121.223 -0.016 0.000 2.529 114 L HA -0.055 4.287 4.340 0.004 0.000 0.287 114 L C 0.923 177.801 176.870 0.013 0.000 1.241 114 L CA 0.998 55.823 54.840 -0.025 0.000 0.857 114 L CB 0.409 42.381 42.059 -0.144 0.000 1.113 114 L HN 0.365 nan 8.230 nan 0.000 0.504 115 S N -0.134 115.602 115.700 0.059 0.000 2.840 115 S HA 0.383 4.855 4.470 0.004 0.000 0.307 115 S C 0.234 174.880 174.600 0.077 0.000 1.180 115 S CA -0.532 57.721 58.200 0.087 0.000 0.846 115 S CB 1.018 64.299 63.200 0.136 0.000 1.233 115 S HN 0.660 nan 8.310 nan 0.000 0.548 116 D N 0.077 120.484 120.400 0.013 0.000 2.348 116 D HA 0.124 4.766 4.640 0.004 0.000 0.216 116 D C -0.056 175.960 176.300 -0.473 0.000 0.970 116 D CA 1.086 54.930 54.000 -0.259 0.000 0.889 116 D CB -0.012 40.510 40.800 -0.463 0.000 0.912 116 D HN 0.479 nan 8.370 nan 0.000 0.524 117 Y N -0.710 119.570 120.300 -0.032 0.000 2.682 117 Y HA 0.427 4.979 4.550 0.002 0.000 0.251 117 Y C 0.155 176.025 175.900 -0.051 0.000 1.172 117 Y CA -0.378 57.681 58.100 -0.068 0.000 1.186 117 Y CB 0.713 39.131 38.460 -0.070 0.000 1.216 117 Y HN -0.234 nan 8.280 nan 0.000 0.540 118 I N -0.195 120.445 120.570 0.117 0.000 2.644 118 I HA 0.415 4.587 4.170 0.004 0.000 0.291 118 I C -1.267 174.960 176.117 0.184 0.000 1.180 118 I CA -0.628 60.739 61.300 0.111 0.000 1.040 118 I CB 2.656 40.712 38.000 0.093 0.000 1.255 118 I HN 0.125 nan 8.210 nan 0.000 0.422 119 H N 4.913 124.026 119.070 0.071 0.000 2.988 119 H HA 0.221 4.779 4.556 0.004 0.000 0.284 119 H C -2.919 172.554 175.328 0.242 0.000 1.284 119 H CA -0.637 55.485 56.048 0.123 0.000 1.431 119 H CB 2.564 32.385 29.762 0.098 0.000 1.954 119 H HN 0.218 nan 8.280 nan 0.000 0.509 120 P HA 0.163 nan 4.420 nan 0.000 0.275 120 P C -1.226 176.307 177.300 0.388 0.000 1.266 120 P CA -0.486 62.834 63.100 0.367 0.000 0.793 120 P CB 0.796 32.632 31.700 0.227 0.000 1.074 121 V N 0.607 120.583 119.914 0.103 0.000 2.604 121 V HA 0.287 4.409 4.120 0.004 0.000 0.305 121 V C -0.675 175.281 176.094 -0.229 0.000 1.043 121 V CA -0.749 61.324 62.300 -0.379 0.000 0.888 121 V CB 1.142 32.442 31.823 -0.870 0.000 0.995 121 V HN 0.639 nan 8.190 nan 0.000 0.429 122 C N 6.740 125.833 119.300 -0.345 0.000 2.653 122 C HA 0.348 4.810 4.460 0.004 0.000 0.421 122 C C 0.555 175.517 174.990 -0.046 0.000 1.334 122 C CA -0.763 58.082 59.018 -0.288 0.000 1.885 122 C CB -0.747 26.520 27.740 -0.788 0.000 2.645 122 C HN 0.731 nan 8.230 nan 0.000 0.601 123 L N 4.215 125.520 121.223 0.137 0.000 2.439 123 L HA 0.337 4.679 4.340 0.004 0.000 0.261 123 L C -1.987 175.154 176.870 0.451 0.000 1.153 123 L CA -1.341 53.644 54.840 0.241 0.000 0.808 123 L CB 0.935 43.084 42.059 0.151 0.000 1.126 123 L HN 0.394 nan 8.230 nan 0.000 0.460 124 P HA 0.161 nan 4.420 nan 0.000 0.280 124 P C -1.716 175.790 177.300 0.344 0.000 1.244 124 P CA -0.481 62.792 63.100 0.288 0.000 0.784 124 P CB 0.596 32.506 31.700 0.350 0.000 0.913 125 D N 0.215 120.689 120.400 0.123 0.000 2.228 125 D HA 0.283 4.926 4.640 0.004 0.000 0.247 125 D C 0.996 177.370 176.300 0.123 0.000 0.995 125 D CA -0.902 53.231 54.000 0.222 0.000 0.903 125 D CB 1.208 42.060 40.800 0.086 0.000 1.205 125 D HN -0.012 nan 8.370 nan 0.000 0.459 126 K N -0.203 120.359 120.400 0.270 0.000 2.097 126 K HA -0.365 3.958 4.320 0.004 0.000 0.214 126 K C 1.959 178.431 176.600 -0.212 0.000 1.052 126 K CA 2.389 58.665 56.287 -0.018 0.000 0.932 126 K CB -0.123 32.462 32.500 0.142 0.000 0.716 126 K HN 0.683 nan 8.250 nan 0.000 0.455 127 Q N 0.402 120.130 119.800 -0.120 0.000 2.020 127 Q HA -0.108 4.234 4.340 0.004 0.000 0.202 127 Q C -0.153 175.729 176.000 -0.197 0.000 0.982 127 Q CA 1.590 57.315 55.803 -0.131 0.000 0.838 127 Q CB -0.332 28.358 28.738 -0.081 0.000 0.899 127 Q HN 0.160 nan 8.270 nan 0.000 0.423 128 T N 2.570 116.962 114.554 -0.269 0.000 2.831 128 T HA 0.175 4.527 4.350 0.004 0.000 0.291 128 T C 0.504 174.999 174.700 -0.342 0.000 0.981 128 T CA 0.515 62.398 62.100 -0.361 0.000 1.174 128 T CB 0.728 69.194 68.868 -0.670 0.000 0.929 128 T HN 0.462 nan 8.240 nan 0.000 0.532 129 L N 2.498 123.689 121.223 -0.053 0.000 2.299 129 L HA -0.124 4.218 4.340 0.004 0.000 0.474 129 L C 0.363 177.132 176.870 -0.167 0.000 0.727 129 L CA 0.944 55.806 54.840 0.036 0.000 2.891 129 L CB -1.028 41.012 42.059 -0.031 0.000 0.888 129 L HN 0.661 nan 8.230 nan 0.000 0.680 130 L N 2.192 123.093 121.223 -0.536 0.000 2.389 130 L HA 0.320 4.662 4.340 0.004 0.000 0.265 130 L C -0.265 176.002 176.870 -1.005 0.000 1.167 130 L CA -0.091 54.364 54.840 -0.641 0.000 1.045 130 L CB -0.052 41.681 42.059 -0.543 0.000 1.351 130 L HN 0.134 nan 8.230 nan 0.000 0.419 131 H N 1.603 120.367 119.070 -0.510 0.000 2.759 131 H HA 0.397 4.955 4.556 0.003 0.000 0.354 131 H C -0.150 174.858 175.328 -0.533 0.000 1.074 131 H CA -0.919 54.728 56.048 -0.669 0.000 1.226 131 H CB 1.957 31.022 29.762 -1.161 0.000 1.648 131 H HN 0.503 nan 8.280 nan 0.000 0.529 132 A N 1.179 123.860 122.820 -0.232 0.000 2.565 132 A HA 0.372 4.694 4.320 0.004 0.000 0.237 132 A C 1.466 179.007 177.584 -0.071 0.000 1.053 132 A CA 1.272 53.221 52.037 -0.148 0.000 0.755 132 A CB -0.502 18.423 19.000 -0.124 0.000 0.980 132 A HN 1.158 nan 8.150 nan 0.000 0.506 133 G N 0.980 109.788 108.800 0.014 0.000 2.284 133 G HA2 -0.202 3.761 3.960 0.004 0.000 0.230 133 G HA3 -0.202 3.761 3.960 0.004 0.000 0.230 133 G C 0.054 175.117 174.900 0.272 0.000 1.021 133 G CA 0.157 45.329 45.100 0.120 0.000 0.619 133 G HN 0.749 nan 8.290 nan 0.000 0.510 134 F N 3.550 123.485 119.950 -0.025 0.000 2.502 134 F HA 0.417 4.947 4.527 0.004 0.000 0.371 134 F C 1.256 177.043 175.800 -0.022 0.000 1.083 134 F CA -0.683 57.304 58.000 -0.022 0.000 1.174 134 F CB 0.656 39.642 39.000 -0.024 0.000 1.096 134 F HN 0.005 nan 8.300 nan 0.000 0.545 135 K N 2.608 123.079 120.400 0.118 0.000 2.298 135 K HA 0.533 4.855 4.320 0.004 0.000 0.280 135 K C 0.561 177.168 176.600 0.011 0.000 1.032 135 K CA -0.283 56.033 56.287 0.047 0.000 0.958 135 K CB 1.157 33.660 32.500 0.004 0.000 0.978 135 K HN 0.801 nan 8.250 nan 0.000 0.472 136 G N 1.441 110.189 108.800 -0.087 0.000 3.042 136 G HA2 0.587 4.549 3.960 0.004 0.000 0.278 136 G HA3 0.587 4.549 3.960 0.004 0.000 0.278 136 G C -1.282 173.192 174.900 -0.710 0.000 1.371 136 G CA -0.745 44.082 45.100 -0.456 0.000 1.009 136 G HN 0.614 nan 8.290 nan 0.000 0.523 137 R N -1.274 118.763 120.500 -0.771 0.000 2.750 137 R HA 0.723 5.065 4.340 0.004 0.000 0.281 137 R C -1.853 174.190 176.300 -0.429 0.000 0.972 137 R CA -0.546 55.277 56.100 -0.462 0.000 0.912 137 R CB 2.302 32.513 30.300 -0.149 0.000 1.187 137 R HN 0.381 nan 8.270 nan 0.000 0.464 138 V N 2.724 122.513 119.914 -0.209 0.000 2.604 138 V HA 0.556 4.679 4.120 0.004 0.000 0.305 138 V C -0.495 175.575 176.094 -0.041 0.000 1.043 138 V CA -0.502 61.771 62.300 -0.045 0.000 0.888 138 V CB 2.077 33.961 31.823 0.101 0.000 0.995 138 V HN 1.046 nan 8.190 nan 0.000 0.429 139 T N 0.650 115.177 114.554 -0.044 0.000 2.907 139 T HA 0.971 5.323 4.350 0.004 0.000 0.292 139 T C -0.175 174.439 174.700 -0.143 0.000 1.043 139 T CA -0.454 61.566 62.100 -0.134 0.000 1.003 139 T CB 2.186 70.931 68.868 -0.205 0.000 1.084 139 T HN 1.394 nan 8.240 nan 0.000 0.483 140 G N -0.446 108.198 108.800 -0.260 0.000 2.355 140 G HA2 0.403 4.365 3.960 0.004 0.000 0.296 140 G HA3 0.403 4.365 3.960 0.004 0.000 0.296 140 G C -1.036 173.737 174.900 -0.211 0.000 1.507 140 G CA -0.828 44.153 45.100 -0.200 0.000 0.823 140 G HN 0.666 nan 8.290 nan 0.000 0.569 141 W N 0.838 122.164 121.300 0.043 0.000 3.127 141 W HA 0.322 4.983 4.660 0.002 0.000 0.344 141 W C 1.247 177.792 176.519 0.042 0.000 1.151 141 W CA 0.085 57.447 57.345 0.028 0.000 1.765 141 W CB 0.856 30.331 29.460 0.025 0.000 1.085 141 W HN 0.823 nan 8.180 nan 0.000 0.596 142 G N 1.189 110.137 108.800 0.247 0.000 2.684 142 G HA2 -0.014 3.948 3.960 0.004 0.000 0.255 142 G HA3 -0.014 3.948 3.960 0.004 0.000 0.255 142 G C 0.202 175.181 174.900 0.131 0.000 1.219 142 G CA -0.536 44.670 45.100 0.177 0.000 0.901 142 G HN 0.110 nan 8.290 nan 0.000 0.548 143 N N -0.545 118.219 118.700 0.107 0.000 2.151 143 N HA -0.052 4.691 4.740 0.004 0.000 0.265 143 N C 1.184 176.738 175.510 0.074 0.000 1.254 143 N CA 0.322 53.422 53.050 0.083 0.000 0.823 143 N CB 0.551 39.081 38.487 0.070 0.000 1.061 143 N HN 0.600 nan 8.380 nan 0.000 0.472 144 R N 1.576 122.114 120.500 0.063 0.000 2.388 144 R HA 0.223 4.565 4.340 0.004 0.000 0.247 144 R C 0.356 176.685 176.300 0.048 0.000 0.931 144 R CA -0.129 56.004 56.100 0.055 0.000 1.082 144 R CB 0.301 30.630 30.300 0.048 0.000 1.135 144 R HN 0.456 nan 8.270 nan 0.000 0.525 145 R N 0.832 121.362 120.500 0.049 0.000 2.687 145 R HA 0.119 4.461 4.340 0.004 0.000 0.265 145 R C -1.476 174.850 176.300 0.043 0.000 1.048 145 R CA -0.521 55.604 56.100 0.043 0.000 0.884 145 R CB 1.714 32.035 30.300 0.036 0.000 1.258 145 R HN 0.204 nan 8.270 nan 0.000 0.469 151 Q N 2.050 121.884 119.800 0.056 0.000 2.347 151 Q HA 0.596 4.938 4.340 0.004 0.000 0.271 151 Q C -2.951 173.096 176.000 0.077 0.000 1.064 151 Q CA -2.092 53.757 55.803 0.076 0.000 0.800 151 Q CB 2.492 31.280 28.738 0.084 0.000 1.304 151 Q HN 0.241 nan 8.270 nan 0.000 0.438 152 P HA -0.014 nan 4.420 nan 0.000 0.270 152 P C 0.093 177.455 177.300 0.103 0.000 1.223 152 P CA -0.138 63.017 63.100 0.092 0.000 0.785 152 P CB 0.975 32.733 31.700 0.098 0.000 0.923 153 S N -0.334 115.408 115.700 0.070 0.000 2.486 153 S HA 0.148 4.620 4.470 0.004 0.000 0.220 153 S C 1.042 175.674 174.600 0.053 0.000 1.011 153 S CA 0.123 58.352 58.200 0.049 0.000 0.921 153 S CB -0.486 62.730 63.200 0.027 0.000 0.785 153 S HN 0.481 nan 8.310 nan 0.000 0.517 154 V N -0.791 119.154 119.914 0.051 0.000 3.102 154 V HA 0.666 4.789 4.120 0.004 0.000 0.312 154 V C -0.287 175.801 176.094 -0.010 0.000 1.135 154 V CA -1.622 60.649 62.300 -0.049 0.000 1.022 154 V CB 1.115 32.817 31.823 -0.203 0.000 1.056 154 V HN 0.192 nan 8.190 nan 0.000 0.436 155 L N 2.274 123.372 121.223 -0.208 0.000 2.506 155 L HA 0.312 4.654 4.340 0.004 0.000 0.281 155 L C 0.154 176.860 176.870 -0.273 0.000 1.228 155 L CA 1.107 55.624 54.840 -0.539 0.000 0.850 155 L CB 0.039 41.707 42.059 -0.651 0.000 1.110 155 L HN 0.826 nan 8.230 nan 0.000 0.496 156 Q N 3.423 123.067 119.800 -0.261 0.000 2.297 156 Q HA 0.759 5.102 4.340 0.004 0.000 0.268 156 Q C -1.226 174.699 176.000 -0.125 0.000 1.045 156 Q CA -0.728 54.998 55.803 -0.127 0.000 0.861 156 Q CB 2.263 30.963 28.738 -0.064 0.000 1.344 156 Q HN 0.516 nan 8.270 nan 0.000 0.452 157 V N -1.150 118.724 119.914 -0.067 0.000 2.971 157 V HA 0.819 4.941 4.120 0.004 0.000 0.309 157 V C -0.760 175.327 176.094 -0.011 0.000 1.130 157 V CA -0.945 61.322 62.300 -0.056 0.000 0.964 157 V CB 2.128 33.915 31.823 -0.060 0.000 1.029 157 V HN 0.487 nan 8.190 nan 0.000 0.427 158 V N 2.114 122.026 119.914 -0.002 0.000 2.891 158 V HA 0.596 4.718 4.120 0.004 0.000 0.304 158 V C -1.620 174.481 176.094 0.013 0.000 1.171 158 V CA -0.366 61.958 62.300 0.041 0.000 0.943 158 V CB 2.513 34.382 31.823 0.077 0.000 1.037 158 V HN 1.020 nan 8.190 nan 0.000 0.427 159 N N 6.487 125.215 118.700 0.046 0.000 2.443 159 N HA 0.600 5.342 4.740 0.004 0.000 0.269 159 N C -1.275 174.250 175.510 0.025 0.000 0.985 159 N CA -0.234 52.814 53.050 -0.004 0.000 0.921 159 N CB 2.244 40.747 38.487 0.028 0.000 1.195 159 N HN 0.524 nan 8.380 nan 0.000 0.492 160 L N 3.089 124.267 121.223 -0.075 0.000 2.346 160 L HA 0.562 4.904 4.340 0.004 0.000 0.274 160 L C -2.214 174.589 176.870 -0.111 0.000 1.007 160 L CA -1.952 52.788 54.840 -0.166 0.000 0.818 160 L CB 2.725 44.772 42.059 -0.020 0.000 1.284 160 L HN 0.228 nan 8.230 nan 0.000 0.424 161 P HA 0.178 nan 4.420 nan 0.000 0.278 161 P C -0.898 176.370 177.300 -0.053 0.000 1.238 161 P CA -0.411 62.625 63.100 -0.107 0.000 0.794 161 P CB 1.069 32.672 31.700 -0.161 0.000 0.955 162 L N 2.783 123.993 121.223 -0.021 0.000 2.361 162 L HA 0.151 4.493 4.340 0.004 0.000 0.278 162 L C 0.633 177.413 176.870 -0.150 0.000 1.113 162 L CA -0.318 54.448 54.840 -0.124 0.000 0.849 162 L CB 0.487 42.422 42.059 -0.207 0.000 1.155 162 L HN 0.145 nan 8.230 nan 0.000 0.452 163 V N 3.010 122.802 119.914 -0.204 0.000 2.904 163 V HA 0.185 4.307 4.120 0.004 0.000 0.305 163 V C 0.300 176.253 176.094 -0.235 0.000 1.067 163 V CA -0.941 61.197 62.300 -0.270 0.000 1.044 163 V CB 1.470 32.976 31.823 -0.527 0.000 1.050 163 V HN 0.735 nan 8.190 nan 0.000 0.475 164 E N 3.057 123.137 120.200 -0.202 0.000 2.331 164 E HA 0.172 4.524 4.350 0.004 0.000 0.272 164 E C 0.762 177.288 176.600 -0.123 0.000 1.036 164 E CA -0.620 55.694 56.400 -0.143 0.000 0.864 164 E CB 1.148 30.787 29.700 -0.103 0.000 1.035 164 E HN 0.505 nan 8.360 nan 0.000 0.408 165 R N 2.513 122.968 120.500 -0.074 0.000 2.189 165 R HA -0.196 4.146 4.340 0.004 0.000 0.252 165 R C -0.657 175.642 176.300 -0.002 0.000 1.134 165 R CA 2.903 58.990 56.100 -0.021 0.000 0.954 165 R CB -1.404 28.899 30.300 0.004 0.000 0.890 165 R HN 0.542 nan 8.270 nan 0.000 0.443 166 P HA -0.095 nan 4.420 nan 0.000 0.217 166 P C 1.205 178.510 177.300 0.008 0.000 1.151 166 P CA 1.244 64.349 63.100 0.008 0.000 0.828 166 P CB 0.009 31.710 31.700 0.001 0.000 0.788 167 V N 0.276 120.164 119.914 -0.042 0.000 2.453 167 V HA -0.203 3.919 4.120 0.004 0.000 0.247 167 V C 2.974 179.031 176.094 -0.061 0.000 1.048 167 V CA 1.810 64.073 62.300 -0.062 0.000 1.049 167 V CB -1.590 30.136 31.823 -0.160 0.000 0.672 167 V HN 0.161 nan 8.190 nan 0.000 0.457 168 c N 0.252 118.780 118.600 -0.120 0.000 2.432 168 c HA -0.154 4.418 4.570 0.004 0.000 0.277 168 c C 2.734 176.989 174.090 0.276 0.000 1.249 168 c CA 1.020 57.350 56.329 0.002 0.000 1.725 168 c CB -0.995 41.479 42.510 -0.059 0.000 2.028 168 c HN 0.545 nan 8.230 nan 0.000 0.477 169 K N 1.265 121.784 120.400 0.198 0.000 2.211 169 K HA -0.042 4.280 4.320 0.004 0.000 0.203 169 K C 2.090 178.787 176.600 0.162 0.000 1.050 169 K CA 1.421 57.824 56.287 0.193 0.000 0.945 169 K CB -0.254 32.322 32.500 0.127 0.000 0.732 169 K HN 0.500 nan 8.250 nan 0.000 0.451 170 A N 1.456 124.362 122.820 0.143 0.000 2.067 170 A HA -0.094 4.228 4.320 0.004 0.000 0.217 170 A C 2.170 179.853 177.584 0.164 0.000 1.156 170 A CA 1.468 53.582 52.037 0.128 0.000 0.683 170 A CB -0.327 18.735 19.000 0.103 0.000 0.808 170 A HN 0.343 nan 8.150 nan 0.000 0.455 171 S N -1.718 114.127 115.700 0.240 0.000 2.414 171 S HA 0.031 4.503 4.470 0.004 0.000 0.227 171 S C 1.103 175.840 174.600 0.229 0.000 1.022 171 S CA 1.092 59.452 58.200 0.267 0.000 0.958 171 S CB -0.513 62.942 63.200 0.424 0.000 0.797 171 S HN 0.447 nan 8.310 nan 0.000 0.493 172 T N 0.089 114.796 114.554 0.254 0.000 2.922 172 T HA 0.514 4.867 4.350 0.004 0.000 0.281 172 T C 0.169 174.939 174.700 0.116 0.000 1.005 172 T CA -0.888 61.331 62.100 0.199 0.000 0.982 172 T CB 1.550 70.574 68.868 0.260 0.000 1.158 172 T HN 0.180 nan 8.240 nan 0.000 0.566 173 R N 0.744 121.279 120.500 0.059 0.000 2.543 173 R HA 0.340 4.683 4.340 0.004 0.000 0.323 173 R C -0.067 176.216 176.300 -0.029 0.000 1.002 173 R CA -0.272 55.839 56.100 0.019 0.000 1.106 173 R CB 0.312 30.616 30.300 0.007 0.000 1.280 173 R HN 0.481 nan 8.270 nan 0.000 0.549 174 I N 2.086 122.624 120.570 -0.053 0.000 2.474 174 I HA 0.085 4.257 4.170 0.004 0.000 0.287 174 I C 0.718 176.784 176.117 -0.084 0.000 1.048 174 I CA -0.129 61.080 61.300 -0.152 0.000 1.383 174 I CB 0.957 38.753 38.000 -0.340 0.000 1.412 174 I HN 0.042 nan 8.210 nan 0.000 0.531 175 R N 6.617 127.058 120.500 -0.099 0.000 2.404 175 R HA 0.198 4.540 4.340 0.004 0.000 0.315 175 R C -0.700 175.585 176.300 -0.025 0.000 1.032 175 R CA -0.360 55.711 56.100 -0.048 0.000 0.992 175 R CB 0.323 30.585 30.300 -0.064 0.000 0.959 175 R HN 0.390 nan 8.270 nan 0.000 0.428 176 I N 4.423 125.019 120.570 0.043 0.000 2.440 176 I HA 0.174 4.346 4.170 0.004 0.000 0.294 176 I C 0.918 177.099 176.117 0.107 0.000 0.995 176 I CA -0.180 61.190 61.300 0.116 0.000 1.306 176 I CB 1.264 39.392 38.000 0.213 0.000 1.407 176 I HN 0.739 nan 8.210 nan 0.000 0.501 177 T N -0.067 114.563 114.554 0.127 0.000 2.940 177 T HA 0.331 4.683 4.350 0.004 0.000 0.288 177 T C 0.687 175.465 174.700 0.129 0.000 1.045 177 T CA -0.620 61.537 62.100 0.095 0.000 1.018 177 T CB 1.931 70.832 68.868 0.055 0.000 1.151 177 T HN 0.423 nan 8.240 nan 0.000 0.529 178 D N 0.722 121.179 120.400 0.093 0.000 2.203 178 D HA -0.116 4.526 4.640 0.004 0.000 0.199 178 D C 1.500 177.886 176.300 0.143 0.000 0.997 178 D CA 1.203 55.263 54.000 0.100 0.000 0.863 178 D CB -0.175 40.650 40.800 0.042 0.000 0.928 178 D HN 0.534 nan 8.370 nan 0.000 0.458 179 N N 0.144 118.917 118.700 0.121 0.000 2.521 179 N HA -0.019 4.723 4.740 0.004 0.000 0.188 179 N C 0.579 176.236 175.510 0.244 0.000 1.146 179 N CA 0.270 53.411 53.050 0.151 0.000 0.893 179 N CB 0.043 38.562 38.487 0.054 0.000 0.975 179 N HN 0.465 nan 8.380 nan 0.000 0.451 180 M N -1.009 118.750 119.600 0.265 0.000 2.518 180 M HA 0.615 5.097 4.480 0.004 0.000 0.300 180 M C -1.362 175.097 176.300 0.264 0.000 1.175 180 M CA -1.080 54.350 55.300 0.217 0.000 0.890 180 M CB 2.381 35.150 32.600 0.281 0.000 1.710 180 M HN -0.147 nan 8.290 nan 0.000 0.453 181 F N 0.558 120.537 119.950 0.048 0.000 2.650 181 F HA 0.942 5.471 4.527 0.003 0.000 0.320 181 F C -1.030 174.591 175.800 -0.299 0.000 1.091 181 F CA -1.234 56.690 58.000 -0.127 0.000 0.962 181 F CB 0.940 39.773 39.000 -0.279 0.000 1.363 181 F HN 1.067 nan 8.300 nan 0.000 0.482 182 c N 1.203 119.700 118.600 -0.173 0.000 2.889 182 c HA 1.018 5.590 4.570 0.004 0.000 0.307 182 c C -0.681 173.323 174.090 -0.143 0.000 1.251 182 c CA -0.201 55.848 56.329 -0.467 0.000 1.593 182 c CB 0.858 42.624 42.510 -1.240 0.000 2.104 182 c HN 1.507 nan 8.230 nan 0.000 0.476 183 A N 1.292 124.097 122.820 -0.025 0.000 2.449 183 A HA 0.777 5.099 4.320 0.004 0.000 0.302 183 A C -1.608 176.045 177.584 0.114 0.000 1.048 183 A CA -0.426 51.624 52.037 0.022 0.000 0.708 183 A CB 0.756 19.784 19.000 0.048 0.000 1.274 183 A HN 0.898 nan 8.150 nan 0.000 0.410 184 Y N 1.078 121.508 120.300 0.218 0.000 2.301 184 Y HA 0.317 4.869 4.550 0.003 0.000 0.325 184 Y C 1.412 177.456 175.900 0.239 0.000 1.203 184 Y CA -0.060 58.146 58.100 0.177 0.000 1.255 184 Y CB 1.425 39.949 38.460 0.106 0.000 1.232 184 Y HN 0.703 nan 8.280 nan 0.000 0.501 185 K N 1.449 122.083 120.400 0.390 0.000 2.444 185 K HA 0.038 4.360 4.320 0.004 0.000 0.193 185 K C -0.289 176.426 176.600 0.191 0.000 1.024 185 K CA -0.025 56.462 56.287 0.334 0.000 1.077 185 K CB 0.157 32.825 32.500 0.280 0.000 0.833 185 K HN 0.483 nan 8.250 nan 0.000 0.517 186 K N 1.385 121.623 120.400 -0.270 0.000 7.566 186 K HA -0.183 4.139 4.320 0.004 0.000 0.589 186 K C -0.468 175.843 176.600 -0.482 0.000 2.590 186 K CA 0.929 56.901 56.287 -0.526 0.000 2.016 186 K CB -0.052 31.811 32.500 -1.061 0.000 2.024 186 K HN 0.296 nan 8.250 nan 0.000 0.274 187 R N -0.234 120.096 120.500 -0.284 0.000 2.960 187 R HA 0.805 5.148 4.340 0.004 0.000 0.249 187 R C 0.168 176.567 176.300 0.165 0.000 1.192 187 R CA -0.426 55.666 56.100 -0.012 0.000 1.035 187 R CB 2.094 32.397 30.300 0.005 0.000 1.234 187 R HN 0.869 nan 8.270 nan 0.000 0.493 188 G N 0.788 109.714 108.800 0.209 0.000 2.329 188 G HA2 0.293 4.256 3.960 0.004 0.000 0.308 188 G HA3 0.293 4.256 3.960 0.004 0.000 0.308 188 G C -2.037 172.978 174.900 0.193 0.000 1.587 188 G CA -0.587 44.642 45.100 0.216 0.000 0.978 188 G HN 0.573 nan 8.290 nan 0.000 0.685 189 D N -1.074 119.419 120.400 0.155 0.000 2.913 189 D HA 0.704 5.346 4.640 0.004 0.000 0.293 189 D C -0.076 176.305 176.300 0.136 0.000 1.238 189 D CA 0.685 54.773 54.000 0.148 0.000 0.738 189 D CB 1.170 42.035 40.800 0.109 0.000 1.254 189 D HN 1.268 nan 8.370 nan 0.000 0.429 190 A N -0.101 122.801 122.820 0.136 0.000 2.269 190 A HA 0.846 5.169 4.320 0.004 0.000 0.327 190 A C -0.320 177.318 177.584 0.090 0.000 1.112 190 A CA -0.262 51.849 52.037 0.123 0.000 0.865 190 A CB 1.213 20.297 19.000 0.141 0.000 1.227 190 A HN 0.686 nan 8.150 nan 0.000 0.498 191 c N -1.076 117.579 118.600 0.092 0.000 3.311 191 c HA 0.510 5.082 4.570 0.004 0.000 0.366 191 c C -0.667 173.480 174.090 0.094 0.000 1.694 191 c CA -0.579 55.800 56.329 0.083 0.000 1.244 191 c CB 0.760 43.316 42.510 0.077 0.000 2.038 191 c HN 0.970 nan 8.230 nan 0.000 0.436 192 E N 0.733 120.985 120.200 0.086 0.000 2.694 192 E HA 0.326 4.678 4.350 0.004 0.000 0.250 192 E C 0.991 177.659 176.600 0.114 0.000 0.963 192 E CA 1.478 57.934 56.400 0.092 0.000 0.949 192 E CB -0.044 29.700 29.700 0.073 0.000 0.911 192 E HN 1.202 nan 8.360 nan 0.000 0.500 193 G N 3.846 112.727 108.800 0.135 0.000 2.234 193 G HA2 -0.266 3.696 3.960 0.004 0.000 0.235 193 G HA3 -0.266 3.696 3.960 0.004 0.000 0.235 193 G C 0.625 175.634 174.900 0.182 0.000 0.997 193 G CA 0.148 45.343 45.100 0.158 0.000 0.623 193 G HN 0.601 nan 8.290 nan 0.000 0.514 194 D N 0.874 121.371 120.400 0.163 0.000 2.347 194 D HA 0.167 4.809 4.640 0.004 0.000 0.213 194 D C 1.482 177.884 176.300 0.170 0.000 0.985 194 D CA 0.800 54.895 54.000 0.158 0.000 0.879 194 D CB 0.084 40.964 40.800 0.134 0.000 0.919 194 D HN 0.357 nan 8.370 nan 0.000 0.526 195 S N -0.840 114.972 115.700 0.186 0.000 2.561 195 S HA 0.207 4.679 4.470 0.004 0.000 0.294 195 S C 1.556 176.250 174.600 0.156 0.000 1.294 195 S CA 1.020 59.353 58.200 0.222 0.000 1.055 195 S CB 0.568 63.996 63.200 0.381 0.000 0.819 195 S HN 0.501 nan 8.310 nan 0.000 0.503 196 G N 2.547 111.408 108.800 0.101 0.000 2.245 196 G HA2 -0.232 3.730 3.960 0.004 0.000 0.264 196 G HA3 -0.232 3.730 3.960 0.004 0.000 0.264 196 G C 0.532 175.516 174.900 0.140 0.000 0.985 196 G CA 0.346 45.488 45.100 0.071 0.000 0.625 196 G HN 1.186 nan 8.290 nan 0.000 0.536 197 G N 0.722 109.622 108.800 0.167 0.000 2.684 197 G HA2 0.538 4.500 3.960 0.004 0.000 0.255 197 G HA3 0.538 4.500 3.960 0.004 0.000 0.255 197 G C -1.971 173.057 174.900 0.213 0.000 1.219 197 G CA 0.005 45.213 45.100 0.180 0.000 0.901 197 G HN 0.438 nan 8.290 nan 0.000 0.548 198 P HA 0.392 nan 4.420 nan 0.000 0.292 198 P C -1.610 175.838 177.300 0.247 0.000 1.300 198 P CA -0.737 62.501 63.100 0.230 0.000 0.900 198 P CB 1.875 33.692 31.700 0.195 0.000 1.139 199 F N 3.886 123.898 119.950 0.103 0.000 2.382 199 F HA 0.395 4.925 4.527 0.005 0.000 0.361 199 F C -0.606 175.229 175.800 0.057 0.000 1.109 199 F CA -0.643 57.372 58.000 0.025 0.000 1.031 199 F CB 0.788 39.715 39.000 -0.121 0.000 1.234 199 F HN 0.134 nan 8.300 nan 0.000 0.445 200 V N 4.103 124.016 119.914 -0.001 0.000 2.769 200 V HA 0.694 4.816 4.120 0.004 0.000 0.312 200 V C -0.533 175.649 176.094 0.146 0.000 1.058 200 V CA -0.897 61.463 62.300 0.100 0.000 0.952 200 V CB 1.997 33.822 31.823 0.003 0.000 1.019 200 V HN 0.799 nan 8.190 nan 0.000 0.445 201 M N 2.620 122.383 119.600 0.273 0.000 2.457 201 M HA 0.523 5.005 4.480 0.004 0.000 0.300 201 M C -0.757 175.602 176.300 0.099 0.000 1.141 201 M CA -0.552 54.859 55.300 0.185 0.000 0.901 201 M CB 2.741 35.417 32.600 0.126 0.000 1.687 201 M HN 0.820 nan 8.290 nan 0.000 0.449 202 K N 1.005 121.231 120.400 -0.290 0.000 2.156 202 K HA 0.435 4.757 4.320 0.004 0.000 0.271 202 K C -0.059 176.356 176.600 -0.307 0.000 0.995 202 K CA -0.118 55.772 56.287 -0.662 0.000 0.890 202 K CB 1.777 33.443 32.500 -1.389 0.000 1.073 202 K HN 0.762 nan 8.250 nan 0.000 0.454 203 S N 3.261 118.861 115.700 -0.166 0.000 3.145 203 S HA 0.040 4.512 4.470 0.004 0.000 0.174 203 S C 0.020 174.548 174.600 -0.119 0.000 0.981 203 S CA 0.530 58.690 58.200 -0.067 0.000 1.620 203 S CB -0.530 62.729 63.200 0.099 0.000 0.569 203 S HN 1.076 nan 8.310 nan 0.000 0.523 204 N N 0.750 119.450 118.700 -0.001 0.000 3.264 204 N HA -0.281 4.462 4.740 0.004 0.000 0.201 204 N C -0.574 174.915 175.510 -0.035 0.000 0.812 204 N CA 0.806 53.856 53.050 -0.000 0.000 1.086 204 N CB -0.655 37.852 38.487 0.034 0.000 0.793 204 N HN 0.556 nan 8.380 nan 0.000 0.752 205 N N -0.083 118.588 118.700 -0.048 0.000 2.320 205 N HA 0.120 4.862 4.740 0.004 0.000 0.237 205 N C -0.607 174.812 175.510 -0.152 0.000 1.129 205 N CA -0.029 52.959 53.050 -0.104 0.000 0.854 205 N CB 0.033 38.480 38.487 -0.068 0.000 1.083 205 N HN 0.295 nan 8.380 nan 0.000 0.504 206 R N -0.655 119.772 120.500 -0.121 0.000 2.490 206 R HA 0.176 4.518 4.340 0.004 0.000 0.278 206 R C -0.544 175.579 176.300 -0.295 0.000 1.069 206 R CA -0.231 55.760 56.100 -0.182 0.000 1.080 206 R CB 0.787 30.937 30.300 -0.250 0.000 1.030 206 R HN 0.076 nan 8.270 nan 0.000 0.491 207 W N 1.683 122.780 121.300 -0.337 0.000 2.433 207 W HA 0.296 4.958 4.660 0.003 0.000 0.315 207 W C -0.458 175.699 176.519 -0.603 0.000 1.087 207 W CA -0.213 56.924 57.345 -0.346 0.000 1.205 207 W CB 0.712 29.918 29.460 -0.424 0.000 1.288 207 W HN 0.415 nan 8.180 nan 0.000 0.504 208 Y N 1.133 121.459 120.300 0.043 0.000 2.446 208 Y HA 0.257 4.810 4.550 0.004 0.000 0.338 208 Y C 0.261 176.154 175.900 -0.011 0.000 1.055 208 Y CA -1.145 56.948 58.100 -0.010 0.000 1.101 208 Y CB 1.715 40.184 38.460 0.015 0.000 1.221 208 Y HN 0.260 nan 8.280 nan 0.000 0.460 209 Q N 2.568 122.433 119.800 0.108 0.000 2.390 209 Q HA 0.193 4.535 4.340 0.004 0.000 0.249 209 Q C 0.000 176.141 176.000 0.234 0.000 0.996 209 Q CA -0.403 55.466 55.803 0.110 0.000 0.899 209 Q CB 0.763 29.527 28.738 0.043 0.000 1.216 209 Q HN 0.793 nan 8.270 nan 0.000 0.465 210 M N 1.475 121.247 119.600 0.286 0.000 2.334 210 M HA 0.229 4.711 4.480 0.004 0.000 0.266 210 M C 0.643 177.172 176.300 0.382 0.000 1.082 210 M CA 0.681 56.149 55.300 0.279 0.000 1.141 210 M CB 0.455 33.185 32.600 0.217 0.000 1.380 210 M HN 0.573 nan 8.290 nan 0.000 0.440 211 G N -0.903 108.145 108.800 0.412 0.000 2.646 211 G HA2 0.598 4.560 3.960 0.004 0.000 0.291 211 G HA3 0.598 4.560 3.960 0.004 0.000 0.291 211 G C -1.599 173.469 174.900 0.280 0.000 1.445 211 G CA -0.786 44.506 45.100 0.321 0.000 0.814 211 G HN 0.069 nan 8.290 nan 0.000 0.495 212 I N 0.940 121.631 120.570 0.202 0.000 2.377 212 I HA 0.292 4.465 4.170 0.004 0.000 0.293 212 I C 0.316 176.559 176.117 0.210 0.000 0.987 212 I CA -1.079 60.347 61.300 0.210 0.000 1.185 212 I CB 2.028 40.110 38.000 0.137 0.000 1.341 212 I HN 0.123 nan 8.210 nan 0.000 0.455 213 V N 5.625 125.695 119.914 0.261 0.000 2.540 213 V HA -0.035 4.087 4.120 0.004 0.000 0.297 213 V C 0.793 176.914 176.094 0.045 0.000 1.024 213 V CA 0.785 63.143 62.300 0.096 0.000 1.105 213 V CB 0.901 32.835 31.823 0.184 0.000 0.938 213 V HN 0.961 nan 8.190 nan 0.000 0.482 214 S N 4.728 120.379 115.700 -0.082 0.000 3.226 214 S HA 0.391 4.863 4.470 0.004 0.000 0.195 214 S C -0.094 174.670 174.600 0.274 0.000 0.793 214 S CA -0.109 58.207 58.200 0.194 0.000 0.816 214 S CB 0.494 63.794 63.200 0.168 0.000 0.847 214 S HN 0.856 nan 8.310 nan 0.000 0.630 215 W N 0.180 121.465 121.300 -0.025 0.000 3.039 215 W HA 0.716 5.379 4.660 0.004 0.000 0.354 215 W C -0.480 176.043 176.519 0.007 0.000 1.206 215 W CA -0.710 56.611 57.345 -0.041 0.000 1.134 215 W CB 0.440 29.860 29.460 -0.067 0.000 1.493 215 W HN 0.579 nan 8.180 nan 0.000 0.591 216 G N 0.316 109.297 108.800 0.303 0.000 2.579 216 G HA2 0.434 4.396 3.960 0.004 0.000 0.292 216 G HA3 0.434 4.396 3.960 0.004 0.000 0.292 216 G C -1.972 173.096 174.900 0.280 0.000 1.484 216 G CA -0.861 44.352 45.100 0.189 0.000 0.813 216 G HN 0.467 nan 8.290 nan 0.000 0.515 220 c N 0.176 118.804 118.600 0.047 0.000 3.246 220 c HA 0.859 5.432 4.570 0.004 0.000 0.204 220 c C 0.040 174.156 174.090 0.043 0.000 1.879 220 c CA -0.411 55.947 56.329 0.049 0.000 1.318 220 c CB -0.675 41.867 42.510 0.054 0.000 2.288 220 c HN 0.732 nan 8.230 nan 0.000 0.530 221 R N 0.804 121.302 120.500 -0.004 0.000 3.329 221 R HA 0.280 4.622 4.340 0.004 0.000 0.251 221 R C -2.026 174.239 176.300 -0.058 0.000 1.023 221 R CA -0.145 55.944 56.100 -0.018 0.000 1.009 221 R CB 0.423 30.717 30.300 -0.011 0.000 1.250 221 R HN 0.183 nan 8.270 nan 0.000 0.518 222 D N 1.465 121.838 120.400 -0.044 0.000 2.424 222 D HA 0.324 4.966 4.640 0.004 0.000 0.244 222 D C 1.067 177.304 176.300 -0.105 0.000 1.134 222 D CA 1.925 55.889 54.000 -0.060 0.000 0.881 222 D CB 1.017 41.804 40.800 -0.022 0.000 1.191 222 D HN 0.754 nan 8.370 nan 0.000 0.445 223 G N 1.765 110.457 108.800 -0.181 0.000 2.153 223 G HA2 -0.260 3.702 3.960 0.004 0.000 0.252 223 G HA3 -0.260 3.702 3.960 0.004 0.000 0.252 223 G C 0.220 174.914 174.900 -0.344 0.000 0.994 223 G CA 0.255 45.229 45.100 -0.209 0.000 0.698 223 G HN 0.416 nan 8.290 nan 0.000 0.521 224 K N -0.724 119.372 120.400 -0.506 0.000 2.371 224 K HA 0.665 4.987 4.320 0.004 0.000 0.251 224 K C -0.845 175.365 176.600 -0.651 0.000 0.934 224 K CA -0.647 55.425 56.287 -0.359 0.000 0.798 224 K CB 1.904 34.343 32.500 -0.101 0.000 1.204 224 K HN 0.176 nan 8.250 nan 0.000 0.427 225 Y N -1.177 119.146 120.300 0.040 0.000 2.630 225 Y HA 0.556 5.108 4.550 0.003 0.000 0.337 225 Y C 0.903 176.708 175.900 -0.159 0.000 1.051 225 Y CA -1.131 56.920 58.100 -0.081 0.000 1.121 225 Y CB 1.679 40.020 38.460 -0.197 0.000 1.299 225 Y HN 0.654 nan 8.280 nan 0.000 0.498 226 G N 0.620 109.377 108.800 -0.071 0.000 2.343 226 G HA2 0.544 4.506 3.960 0.004 0.000 0.319 226 G HA3 0.544 4.506 3.960 0.004 0.000 0.319 226 G C -1.636 172.879 174.900 -0.641 0.000 1.126 226 G CA -0.356 44.590 45.100 -0.257 0.000 0.889 226 G HN 0.292 nan 8.290 nan 0.000 0.457 227 F N 0.966 120.351 119.950 -0.942 0.000 2.394 227 F HA 0.533 5.062 4.527 0.004 0.000 0.340 227 F C -0.186 174.938 175.800 -1.126 0.000 1.105 227 F CA -0.292 57.086 58.000 -1.037 0.000 1.124 227 F CB 1.497 39.553 39.000 -1.574 0.000 1.145 227 F HN 0.325 nan 8.300 nan 0.000 0.505 228 Y N -0.047 119.876 120.300 -0.629 0.000 2.499 228 Y HA 0.426 4.978 4.550 0.003 0.000 0.347 228 Y C 0.199 175.706 175.900 -0.656 0.000 0.987 228 Y CA -1.283 56.391 58.100 -0.710 0.000 1.044 228 Y CB 1.676 39.383 38.460 -1.255 0.000 1.245 228 Y HN 0.400 nan 8.280 nan 0.000 0.461 229 T N 2.132 116.586 114.554 -0.167 0.000 2.851 229 T HA 0.003 4.356 4.350 0.004 0.000 0.298 229 T C -0.286 174.444 174.700 0.050 0.000 0.977 229 T CA -0.250 61.841 62.100 -0.016 0.000 1.126 229 T CB -0.042 68.866 68.868 0.067 0.000 0.916 229 T HN 0.447 nan 8.240 nan 0.000 0.529 230 H N 4.232 123.364 119.070 0.105 0.000 3.118 230 H HA 0.185 4.744 4.556 0.004 0.000 0.266 230 H C 1.142 176.618 175.328 0.247 0.000 1.465 230 H CA -0.755 55.477 56.048 0.306 0.000 1.460 230 H CB -0.397 29.545 29.762 0.300 0.000 1.661 230 H HN 0.392 nan 8.280 nan 0.000 0.516 231 V N 5.351 125.537 119.914 0.453 0.000 2.282 231 V HA -0.327 3.795 4.120 0.004 0.000 0.249 231 V C 2.235 178.521 176.094 0.319 0.000 1.057 231 V CA 2.070 64.573 62.300 0.338 0.000 1.032 231 V CB -0.908 31.095 31.823 0.300 0.000 0.645 231 V HN 0.603 nan 8.190 nan 0.000 0.447 232 F N 1.217 121.350 119.950 0.305 0.000 2.120 232 F HA -0.245 4.285 4.527 0.003 0.000 0.300 232 F C 2.577 178.414 175.800 0.062 0.000 1.095 232 F CA 1.958 60.057 58.000 0.165 0.000 1.249 232 F CB -0.273 38.824 39.000 0.161 0.000 0.995 232 F HN 0.018 nan 8.300 nan 0.000 0.480 233 R N -0.200 120.294 120.500 -0.010 0.000 2.148 233 R HA -0.009 4.333 4.340 0.004 0.000 0.223 233 R C 1.779 178.042 176.300 -0.062 0.000 1.088 233 R CA 1.175 57.195 56.100 -0.133 0.000 0.985 233 R CB -0.297 29.886 30.300 -0.195 0.000 0.880 233 R HN 0.368 nan 8.270 nan 0.000 0.451 234 L N 0.373 121.617 121.223 0.034 0.000 2.640 234 L HA 0.126 4.468 4.340 0.004 0.000 0.230 234 L C 2.118 179.100 176.870 0.186 0.000 1.123 234 L CA 0.041 54.958 54.840 0.129 0.000 0.900 234 L CB 0.013 42.152 42.059 0.132 0.000 1.146 234 L HN 0.038 nan 8.230 nan 0.000 0.484 235 K N 0.988 121.402 120.400 0.022 0.000 2.280 235 K HA -0.226 4.096 4.320 0.004 0.000 0.202 235 K C 1.996 178.564 176.600 -0.053 0.000 1.047 235 K CA 1.195 57.460 56.287 -0.037 0.000 0.942 235 K CB 0.254 32.628 32.500 -0.209 0.000 0.739 235 K HN -0.015 nan 8.250 nan 0.000 0.457 236 K N 0.244 120.618 120.400 -0.044 0.000 2.026 236 K HA -0.169 4.153 4.320 0.004 0.000 0.208 236 K C 1.542 178.162 176.600 0.033 0.000 1.048 236 K CA 1.703 57.972 56.287 -0.029 0.000 0.929 236 K CB -0.501 31.994 32.500 -0.009 0.000 0.713 236 K HN 0.420 nan 8.250 nan 0.000 0.439 237 W N 0.583 121.833 121.300 -0.083 0.000 2.418 237 W HA -0.021 4.641 4.660 0.003 0.000 0.292 237 W C 1.329 177.759 176.519 -0.149 0.000 1.213 237 W CA 1.104 58.383 57.345 -0.111 0.000 1.283 237 W CB -0.079 29.331 29.460 -0.083 0.000 1.119 237 W HN -0.017 nan 8.180 nan 0.000 0.542 238 I N 1.191 121.743 120.570 -0.030 0.000 2.208 238 I HA -0.406 3.766 4.170 0.004 0.000 0.245 238 I C 2.626 178.449 176.117 -0.491 0.000 1.097 238 I CA 1.555 62.648 61.300 -0.345 0.000 1.363 238 I CB -0.785 37.172 38.000 -0.072 0.000 1.051 238 I HN 0.130 nan 8.210 nan 0.000 0.413 239 Q N 0.845 120.458 119.800 -0.312 0.000 2.096 239 Q HA -0.277 4.065 4.340 0.004 0.000 0.204 239 Q C 2.163 177.941 176.000 -0.371 0.000 0.982 239 Q CA 1.525 57.151 55.803 -0.295 0.000 0.850 239 Q CB -0.485 28.143 28.738 -0.184 0.000 0.901 239 Q HN 0.505 nan 8.270 nan 0.000 0.422 240 K N 0.836 120.998 120.400 -0.397 0.000 2.103 240 K HA -0.143 4.179 4.320 0.004 0.000 0.207 240 K C 2.221 178.484 176.600 -0.562 0.000 1.048 240 K CA 1.489 57.533 56.287 -0.405 0.000 0.930 240 K CB 0.009 32.306 32.500 -0.339 0.000 0.716 240 K HN 0.225 nan 8.250 nan 0.000 0.444 241 V N -1.042 118.346 119.914 -0.876 0.000 2.407 241 V HA -0.009 4.113 4.120 0.004 0.000 0.245 241 V C 1.404 176.946 176.094 -0.921 0.000 1.041 241 V CA 1.092 62.776 62.300 -1.026 0.000 1.040 241 V CB -0.431 30.554 31.823 -1.397 0.000 0.671 241 V HN 0.141 nan 8.190 nan 0.000 0.455 242 I N 2.231 122.226 120.570 -0.957 0.000 2.967 242 I HA 0.365 4.537 4.170 0.004 0.000 0.284 242 I C 0.106 175.998 176.117 -0.374 0.000 1.145 242 I CA 0.372 61.160 61.300 -0.855 0.000 1.704 242 I CB -0.957 36.440 38.000 -1.006 0.000 1.385 242 I HN 0.421 nan 8.210 nan 0.000 0.673 243 D N 0.000 120.234 120.400 -0.276 0.000 6.856 243 D HA 0.000 4.642 4.640 0.004 0.000 0.175 243 D CA 0.000 53.905 54.000 -0.158 0.000 0.868 243 D CB 0.000 40.692 40.800 -0.180 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683