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 1dbr_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKPIEDYGK GKGRIEPMYI PDNTFYNADD FLVPPHCKPY IDKILLPGGL DATA SEQUENCE VKDRVEKLAY DIHRTYFGEE LHIICILKGS RGFFNLLIDY LATIQKYSGR DATA SEQUENCE ESSVPPFFEH YVRLXXXQND NSTGQLTVLS DDLSIFRDKH VLIVEDIVDT DATA SEQUENCE GFTLTEFGER LKAVGPKSMR IATLVEKRTD RSNSLKGDFV GFSIEDVWIV DATA SEQUENCE GCCYDFNEMF RDFDHVAVLS DAARKKFEKV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.025 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 S N 1.040 116.722 115.700 -0.029 0.000 2.621 3 S HA 0.575 5.041 4.470 -0.006 0.000 0.302 3 S C 0.032 174.613 174.600 -0.032 0.000 1.093 3 S CA -0.781 57.398 58.200 -0.035 0.000 1.017 3 S CB 1.539 64.713 63.200 -0.044 0.000 1.077 3 S HN 0.739 nan 8.310 nan 0.000 0.517 4 K N 1.326 121.706 120.400 -0.033 0.000 2.414 4 K HA 0.188 4.505 4.320 -0.006 0.000 0.272 4 K C -2.538 174.043 176.600 -0.031 0.000 0.993 4 K CA -1.198 55.072 56.287 -0.028 0.000 0.964 4 K CB -0.002 32.483 32.500 -0.026 0.000 0.925 4 K HN 0.243 nan 8.250 nan 0.000 0.487 5 P HA 0.164 nan 4.420 nan 0.000 0.287 5 P C -0.609 176.678 177.300 -0.021 0.000 1.281 5 P CA -0.303 62.783 63.100 -0.024 0.000 0.781 5 P CB 0.559 32.252 31.700 -0.013 0.000 0.903 6 I N 4.485 125.034 120.570 -0.034 0.000 2.389 6 I HA -0.033 4.133 4.170 -0.006 0.000 0.295 6 I C 1.572 177.691 176.117 0.004 0.000 1.117 6 I CA 0.153 61.436 61.300 -0.028 0.000 1.317 6 I CB 0.144 38.100 38.000 -0.074 0.000 1.431 6 I HN 0.506 nan 8.210 nan 0.000 0.521 7 E N 5.067 125.278 120.200 0.018 0.000 1.973 7 E HA -0.210 4.137 4.350 -0.006 0.000 0.233 7 E C 0.215 176.848 176.600 0.055 0.000 0.960 7 E CA 1.437 57.855 56.400 0.031 0.000 0.884 7 E CB -0.004 29.710 29.700 0.025 0.000 0.817 7 E HN 0.577 nan 8.360 nan 0.000 0.570 8 D N -0.546 119.891 120.400 0.062 0.000 2.253 8 D HA 0.309 4.945 4.640 -0.006 0.000 0.249 8 D C -0.488 175.901 176.300 0.147 0.000 1.049 8 D CA -0.166 53.876 54.000 0.070 0.000 0.929 8 D CB 1.537 42.355 40.800 0.029 0.000 1.176 8 D HN 0.183 nan 8.370 nan 0.000 0.437 9 Y N -1.099 119.193 120.300 -0.014 0.000 2.275 9 Y HA 0.355 4.901 4.550 -0.006 0.000 0.319 9 Y C 0.321 176.216 175.900 -0.008 0.000 1.204 9 Y CA -0.206 57.885 58.100 -0.015 0.000 1.136 9 Y CB 0.882 39.331 38.460 -0.019 0.000 1.228 9 Y HN 0.647 nan 8.280 nan 0.000 0.413 10 G N 4.397 112.874 108.800 -0.539 0.000 2.148 10 G HA2 -0.408 3.549 3.960 -0.006 0.000 0.254 10 G HA3 -0.408 3.549 3.960 -0.006 0.000 0.254 10 G C 0.877 175.636 174.900 -0.234 0.000 0.981 10 G CA 0.883 45.670 45.100 -0.523 0.000 0.670 10 G HN 0.872 nan 8.290 nan 0.000 0.528 11 K N -0.052 120.262 120.400 -0.143 0.000 1.991 11 K HA 0.405 4.722 4.320 -0.006 0.000 0.208 11 K C 1.947 178.499 176.600 -0.080 0.000 1.038 11 K CA 2.105 58.346 56.287 -0.077 0.000 0.943 11 K CB -0.361 32.115 32.500 -0.039 0.000 0.736 11 K HN 1.474 nan 8.250 nan 0.000 0.440 12 G N 0.340 109.088 108.800 -0.086 0.000 2.164 12 G HA2 -0.166 3.791 3.960 -0.006 0.000 0.154 12 G HA3 -0.166 3.791 3.960 -0.006 0.000 0.154 12 G C -0.705 174.144 174.900 -0.084 0.000 1.014 12 G CA -0.158 44.886 45.100 -0.093 0.000 0.683 12 G HN 0.194 nan 8.290 nan 0.000 0.500 13 K N 1.164 121.523 120.400 -0.067 0.000 2.321 13 K HA 0.234 4.550 4.320 -0.006 0.000 0.266 13 K C 1.536 178.098 176.600 -0.064 0.000 1.215 13 K CA 1.555 57.810 56.287 -0.053 0.000 1.225 13 K CB -0.574 31.905 32.500 -0.034 0.000 0.827 13 K HN 1.546 nan 8.250 nan 0.000 0.478 14 G N 2.881 111.649 108.800 -0.054 0.000 2.136 14 G HA2 -0.321 3.636 3.960 -0.006 0.000 0.242 14 G HA3 -0.321 3.636 3.960 -0.006 0.000 0.242 14 G C 0.162 175.021 174.900 -0.069 0.000 0.989 14 G CA 0.660 45.729 45.100 -0.052 0.000 0.682 14 G HN 0.742 nan 8.290 nan 0.000 0.522 15 R N -0.576 119.872 120.500 -0.087 0.000 2.580 15 R HA 0.702 5.039 4.340 -0.006 0.000 0.267 15 R C -0.017 176.258 176.300 -0.043 0.000 1.125 15 R CA -0.684 55.354 56.100 -0.102 0.000 1.188 15 R CB 0.701 30.922 30.300 -0.132 0.000 1.155 15 R HN 0.211 nan 8.270 nan 0.000 0.586 16 I N 1.701 122.262 120.570 -0.015 0.000 2.321 16 I HA 0.165 4.332 4.170 -0.006 0.000 0.291 16 I C -0.064 176.061 176.117 0.014 0.000 0.998 16 I CA -0.853 60.455 61.300 0.013 0.000 1.227 16 I CB 1.577 39.603 38.000 0.043 0.000 1.368 16 I HN 0.525 nan 8.210 nan 0.000 0.466 17 E N 7.628 127.834 120.200 0.011 0.000 2.415 17 E HA 0.170 4.517 4.350 -0.006 0.000 0.262 17 E C -2.075 174.540 176.600 0.025 0.000 1.038 17 E CA -1.577 54.835 56.400 0.020 0.000 0.921 17 E CB -0.072 29.642 29.700 0.025 0.000 0.950 17 E HN 0.327 nan 8.360 nan 0.000 0.438 18 P HA 0.195 nan 4.420 nan 0.000 0.281 18 P C -0.115 177.202 177.300 0.028 0.000 1.281 18 P CA -0.729 62.368 63.100 -0.005 0.000 0.811 18 P CB 0.589 32.282 31.700 -0.011 0.000 1.154 19 M N 0.925 120.507 119.600 -0.030 0.000 2.261 19 M HA -0.016 4.460 4.480 -0.006 0.000 0.350 19 M C -0.620 175.785 176.300 0.175 0.000 1.343 19 M CA 0.255 55.597 55.300 0.071 0.000 1.003 19 M CB -0.301 32.343 32.600 0.073 0.000 1.848 19 M HN 0.308 nan 8.290 nan 0.000 0.456 20 Y N 6.304 126.643 120.300 0.065 0.000 2.326 20 Y HA 0.457 5.006 4.550 -0.001 0.000 0.337 20 Y C -0.970 174.967 175.900 0.061 0.000 1.023 20 Y CA -0.936 57.197 58.100 0.054 0.000 1.143 20 Y CB 0.710 39.184 38.460 0.024 0.000 1.183 20 Y HN 0.471 nan 8.280 nan 0.000 0.485 21 I N 9.419 129.766 120.570 -0.371 0.000 2.359 21 I HA 0.260 4.426 4.170 -0.006 0.000 0.284 21 I C -2.276 173.548 176.117 -0.489 0.000 1.018 21 I CA -2.750 58.385 61.300 -0.275 0.000 1.173 21 I CB 0.927 38.810 38.000 -0.195 0.000 1.326 21 I HN 0.538 nan 8.210 nan 0.000 0.462 22 P HA 0.014 nan 4.420 nan 0.000 0.267 22 P C -0.203 176.949 177.300 -0.246 0.000 1.200 22 P CA -0.144 62.841 63.100 -0.191 0.000 0.772 22 P CB 0.855 32.566 31.700 0.019 0.000 0.855 23 D N 1.759 122.051 120.400 -0.179 0.000 2.429 23 D HA -0.080 4.556 4.640 -0.006 0.000 0.233 23 D C 0.963 177.124 176.300 -0.231 0.000 1.202 23 D CA 0.771 54.666 54.000 -0.175 0.000 0.879 23 D CB -0.243 40.516 40.800 -0.069 0.000 1.212 23 D HN 0.369 nan 8.370 nan 0.000 0.465 24 N N -0.319 118.216 118.700 -0.274 0.000 2.696 24 N HA -0.202 4.535 4.740 -0.006 0.000 0.249 24 N C -0.575 174.637 175.510 -0.498 0.000 1.090 24 N CA 0.867 53.745 53.050 -0.285 0.000 0.716 24 N CB -1.607 36.859 38.487 -0.036 0.000 1.020 24 N HN 0.250 nan 8.380 nan 0.000 0.548 25 T N 0.798 114.873 114.554 -0.799 0.000 2.767 25 T HA 0.664 5.011 4.350 -0.006 0.000 0.288 25 T C -0.354 173.788 174.700 -0.930 0.000 0.963 25 T CA -0.031 61.718 62.100 -0.586 0.000 1.019 25 T CB 0.537 69.169 68.868 -0.394 0.000 0.923 25 T HN 0.094 nan 8.240 nan 0.000 0.468 26 F N 1.605 121.480 119.950 -0.125 0.000 2.665 26 F HA 0.474 4.999 4.527 -0.004 0.000 0.308 26 F C -0.906 174.835 175.800 -0.098 0.000 1.112 26 F CA -1.363 56.611 58.000 -0.043 0.000 0.972 26 F CB 1.267 40.258 39.000 -0.015 0.000 1.295 26 F HN 0.435 nan 8.300 nan 0.000 0.440 27 Y N 0.564 121.012 120.300 0.246 0.000 2.568 27 Y HA 0.402 4.948 4.550 -0.007 0.000 0.327 27 Y C 0.226 176.264 175.900 0.230 0.000 1.163 27 Y CA -0.964 57.279 58.100 0.238 0.000 1.219 27 Y CB 1.089 39.760 38.460 0.351 0.000 1.308 27 Y HN 0.486 nan 8.280 nan 0.000 0.503 28 N N 0.651 119.583 118.700 0.387 0.000 2.419 28 N HA 0.231 4.967 4.740 -0.006 0.000 0.277 28 N C 0.412 176.121 175.510 0.332 0.000 1.006 28 N CA 0.253 53.452 53.050 0.248 0.000 0.923 28 N CB 1.895 40.465 38.487 0.137 0.000 1.140 28 N HN 0.867 nan 8.380 nan 0.000 0.488 29 A N 3.834 126.796 122.820 0.236 0.000 1.997 29 A HA -0.217 4.099 4.320 -0.006 0.000 0.221 29 A C 1.454 179.194 177.584 0.260 0.000 1.172 29 A CA 1.942 54.133 52.037 0.256 0.000 0.645 29 A CB -0.494 18.576 19.000 0.117 0.000 0.813 29 A HN 0.840 nan 8.150 nan 0.000 0.454 30 D N -0.280 120.215 120.400 0.159 0.000 2.263 30 D HA -0.083 4.554 4.640 -0.006 0.000 0.208 30 D C 0.898 177.252 176.300 0.089 0.000 0.971 30 D CA 1.115 55.175 54.000 0.101 0.000 0.867 30 D CB -0.058 40.775 40.800 0.054 0.000 0.929 30 D HN 0.376 nan 8.370 nan 0.000 0.492 31 D N -1.084 119.373 120.400 0.094 0.000 2.349 31 D HA 0.052 4.689 4.640 -0.006 0.000 0.224 31 D C -0.154 175.958 176.300 -0.314 0.000 1.029 31 D CA 0.370 54.298 54.000 -0.119 0.000 0.879 31 D CB 0.333 40.991 40.800 -0.236 0.000 0.906 31 D HN 0.172 nan 8.370 nan 0.000 0.528 32 F N -0.441 119.525 119.950 0.028 0.000 2.654 32 F HA 0.363 4.886 4.527 -0.007 0.000 0.334 32 F C 0.042 175.899 175.800 0.094 0.000 1.078 32 F CA -1.118 56.901 58.000 0.030 0.000 0.986 32 F CB 1.358 40.330 39.000 -0.046 0.000 1.362 32 F HN -0.380 nan 8.300 nan 0.000 0.498 33 L N 3.367 124.797 121.223 0.345 0.000 2.342 33 L HA 0.487 4.824 4.340 -0.006 0.000 0.285 33 L C -0.726 176.330 176.870 0.309 0.000 1.095 33 L CA -0.547 54.447 54.840 0.256 0.000 0.843 33 L CB 0.306 42.487 42.059 0.204 0.000 1.201 33 L HN 0.489 nan 8.230 nan 0.000 0.445 34 V N 6.423 126.478 119.914 0.235 0.000 2.435 34 V HA 0.666 4.782 4.120 -0.006 0.000 0.290 34 V C -2.213 173.935 176.094 0.090 0.000 1.030 34 V CA -1.724 60.693 62.300 0.195 0.000 0.881 34 V CB 1.466 33.332 31.823 0.072 0.000 0.983 34 V HN 0.642 nan 8.190 nan 0.000 0.445 35 P HA 0.353 nan 4.420 nan 0.000 0.274 35 P C -2.419 174.868 177.300 -0.021 0.000 1.231 35 P CA -1.604 61.536 63.100 0.067 0.000 0.790 35 P CB 0.597 32.391 31.700 0.157 0.000 0.951 36 P HA -0.202 nan 4.420 nan 0.000 0.217 36 P C 1.452 178.837 177.300 0.142 0.000 1.148 36 P CA 1.678 64.844 63.100 0.110 0.000 0.828 36 P CB -0.580 31.202 31.700 0.137 0.000 0.783 37 H N -2.099 117.036 119.070 0.109 0.000 2.521 37 H HA 0.076 4.629 4.556 -0.006 0.000 0.286 37 H C 1.017 176.501 175.328 0.260 0.000 1.034 37 H CA 0.990 57.132 56.048 0.157 0.000 1.278 37 H CB -1.228 28.588 29.762 0.091 0.000 1.386 37 H HN 0.186 nan 8.280 nan 0.000 0.567 38 C N 0.419 119.624 119.300 -0.158 0.000 3.097 38 C HA 0.194 4.651 4.460 -0.006 0.000 0.335 38 C C 2.551 177.557 174.990 0.025 0.000 1.283 38 C CA -0.543 58.491 59.018 0.026 0.000 1.778 38 C CB 0.465 27.976 27.740 -0.383 0.000 2.365 38 C HN 0.411 nan 8.230 nan 0.000 0.627 39 K N 1.715 122.069 120.400 -0.077 0.000 2.066 39 K HA -0.241 4.076 4.320 -0.006 0.000 0.221 39 K C -0.700 175.807 176.600 -0.154 0.000 1.056 39 K CA 2.173 58.401 56.287 -0.098 0.000 0.950 39 K CB -1.411 31.056 32.500 -0.055 0.000 0.726 39 K HN 0.346 nan 8.250 nan 0.000 0.456 40 P HA -0.118 nan 4.420 nan 0.000 0.222 40 P C 0.455 177.397 177.300 -0.596 0.000 1.147 40 P CA 1.288 64.080 63.100 -0.514 0.000 0.790 40 P CB -0.005 31.211 31.700 -0.807 0.000 0.780 41 Y N -2.503 117.815 120.300 0.029 0.000 2.467 41 Y HA 0.342 4.889 4.550 -0.006 0.000 0.250 41 Y C 0.917 176.734 175.900 -0.138 0.000 1.155 41 Y CA -0.464 57.642 58.100 0.010 0.000 1.249 41 Y CB -0.047 38.549 38.460 0.227 0.000 1.146 41 Y HN -0.186 nan 8.280 nan 0.000 0.524 42 I N 1.431 121.952 120.570 -0.081 0.000 2.382 42 I HA 0.181 4.348 4.170 -0.006 0.000 0.286 42 I C -0.194 175.867 176.117 -0.094 0.000 1.002 42 I CA -0.061 61.147 61.300 -0.155 0.000 1.135 42 I CB 1.356 39.167 38.000 -0.313 0.000 1.288 42 I HN 0.112 nan 8.210 nan 0.000 0.448 43 D N 4.754 125.104 120.400 -0.084 0.000 2.995 43 D HA 0.133 4.769 4.640 -0.006 0.000 0.289 43 D C 0.211 176.483 176.300 -0.046 0.000 1.116 43 D CA 0.323 54.287 54.000 -0.061 0.000 0.994 43 D CB 0.366 41.115 40.800 -0.086 0.000 1.209 43 D HN 0.317 nan 8.370 nan 0.000 0.458 44 K N 1.056 121.388 120.400 -0.115 0.000 2.159 44 K HA 0.516 4.832 4.320 -0.006 0.000 0.266 44 K C -0.261 176.320 176.600 -0.032 0.000 0.975 44 K CA -0.381 55.829 56.287 -0.129 0.000 0.865 44 K CB 2.553 34.770 32.500 -0.471 0.000 1.087 44 K HN -0.035 nan 8.250 nan 0.000 0.446 45 I N 4.402 125.033 120.570 0.101 0.000 2.336 45 I HA 0.025 4.192 4.170 -0.006 0.000 0.292 45 I C 0.784 177.035 176.117 0.225 0.000 0.991 45 I CA -0.382 60.971 61.300 0.088 0.000 1.227 45 I CB 1.571 39.499 38.000 -0.119 0.000 1.366 45 I HN 0.560 nan 8.210 nan 0.000 0.466 46 L N 8.285 129.594 121.223 0.143 0.000 2.084 46 L HA 0.233 4.569 4.340 -0.006 0.000 0.202 46 L C 0.127 176.975 176.870 -0.036 0.000 1.074 46 L CA 1.842 56.767 54.840 0.142 0.000 0.757 46 L CB 0.121 42.208 42.059 0.046 0.000 0.918 46 L HN 0.440 nan 8.230 nan 0.000 0.444 47 L N 0.893 122.007 121.223 -0.182 0.000 2.441 47 L HA 0.421 4.758 4.340 -0.006 0.000 0.270 47 L C -2.451 174.237 176.870 -0.303 0.000 0.973 47 L CA -1.673 52.972 54.840 -0.325 0.000 0.842 47 L CB 1.697 43.413 42.059 -0.573 0.000 1.239 47 L HN -0.097 nan 8.230 nan 0.000 0.406 48 P HA 0.073 nan 4.420 nan 0.000 0.271 48 P C 1.052 178.309 177.300 -0.071 0.000 1.233 48 P CA -0.059 62.801 63.100 -0.400 0.000 0.764 48 P CB 1.332 32.740 31.700 -0.488 0.000 0.825 49 G N 3.895 112.803 108.800 0.180 0.000 2.550 49 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.222 49 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.222 49 G C 1.652 176.581 174.900 0.049 0.000 1.113 49 G CA 1.070 46.178 45.100 0.013 0.000 0.748 49 G HN 0.592 nan 8.290 nan 0.000 0.585 50 G N 0.206 109.054 108.800 0.081 0.000 2.403 50 G HA2 -0.091 3.866 3.960 -0.006 0.000 0.216 50 G HA3 -0.091 3.866 3.960 -0.006 0.000 0.216 50 G C 1.662 176.617 174.900 0.092 0.000 1.154 50 G CA 0.571 45.722 45.100 0.087 0.000 0.784 50 G HN 0.399 nan 8.290 nan 0.000 0.538 51 L N 1.080 122.343 121.223 0.067 0.000 2.046 51 L HA -0.062 4.275 4.340 -0.006 0.000 0.208 51 L C 2.913 179.931 176.870 0.247 0.000 1.077 51 L CA 1.916 56.821 54.840 0.107 0.000 0.747 51 L CB -0.212 41.854 42.059 0.012 0.000 0.896 51 L HN 0.247 nan 8.230 nan 0.000 0.432 52 V N -1.645 118.411 119.914 0.237 0.000 2.871 52 V HA -0.164 3.952 4.120 -0.006 0.000 0.256 52 V C 2.310 178.553 176.094 0.248 0.000 1.082 52 V CA 1.122 63.654 62.300 0.386 0.000 1.105 52 V CB -0.370 31.606 31.823 0.255 0.000 0.713 52 V HN 0.407 nan 8.190 nan 0.000 0.473 53 K N -0.127 120.392 120.400 0.199 0.000 2.044 53 K HA -0.080 4.237 4.320 -0.006 0.000 0.204 53 K C 1.961 178.678 176.600 0.195 0.000 1.049 53 K CA 1.526 57.963 56.287 0.250 0.000 0.945 53 K CB -0.417 32.211 32.500 0.214 0.000 0.724 53 K HN 0.410 nan 8.250 nan 0.000 0.440 54 D N 0.859 121.332 120.400 0.123 0.000 2.149 54 D HA -0.154 4.482 4.640 -0.006 0.000 0.198 54 D C 2.026 178.310 176.300 -0.027 0.000 0.990 54 D CA 1.154 55.175 54.000 0.035 0.000 0.839 54 D CB -0.004 40.826 40.800 0.050 0.000 0.948 54 D HN 0.005 nan 8.370 nan 0.000 0.460 55 R N 0.817 121.331 120.500 0.022 0.000 2.062 55 R HA -0.086 4.251 4.340 -0.006 0.000 0.229 55 R C 2.248 178.488 176.300 -0.100 0.000 1.128 55 R CA 1.212 57.258 56.100 -0.091 0.000 0.960 55 R CB -0.768 29.396 30.300 -0.226 0.000 0.855 55 R HN 0.204 nan 8.270 nan 0.000 0.432 56 V N -0.105 119.817 119.914 0.014 0.000 2.759 56 V HA -0.099 4.017 4.120 -0.006 0.000 0.256 56 V C 1.918 177.919 176.094 -0.154 0.000 1.080 56 V CA 2.109 64.466 62.300 0.094 0.000 1.101 56 V CB -0.473 31.564 31.823 0.357 0.000 0.698 56 V HN 0.543 nan 8.190 nan 0.000 0.477 57 E N 1.185 121.083 120.200 -0.504 0.000 2.085 57 E HA -0.341 4.006 4.350 -0.006 0.000 0.194 57 E C 2.160 178.498 176.600 -0.436 0.000 0.994 57 E CA 1.861 57.625 56.400 -1.060 0.000 0.801 57 E CB -0.185 28.941 29.700 -0.956 0.000 0.743 57 E HN 0.617 nan 8.360 nan 0.000 0.453 58 K N 0.787 121.045 120.400 -0.236 0.000 2.097 58 K HA -0.053 4.264 4.320 -0.006 0.000 0.205 58 K C 2.112 178.714 176.600 0.003 0.000 1.050 58 K CA 1.009 57.240 56.287 -0.092 0.000 0.938 58 K CB -0.368 32.080 32.500 -0.087 0.000 0.718 58 K HN 0.229 nan 8.250 nan 0.000 0.442 59 L N 0.037 121.250 121.223 -0.017 0.000 1.994 59 L HA -0.148 4.188 4.340 -0.006 0.000 0.208 59 L C 2.426 179.288 176.870 -0.013 0.000 1.071 59 L CA 1.464 56.325 54.840 0.036 0.000 0.745 59 L CB -0.805 41.320 42.059 0.110 0.000 0.892 59 L HN 0.297 nan 8.230 nan 0.000 0.431 60 A N -0.858 121.951 122.820 -0.019 0.000 1.948 60 A HA -0.318 3.998 4.320 -0.006 0.000 0.220 60 A C 2.160 179.748 177.584 0.007 0.000 1.177 60 A CA 1.896 53.917 52.037 -0.026 0.000 0.636 60 A CB -0.973 18.040 19.000 0.022 0.000 0.815 60 A HN 0.491 nan 8.150 nan 0.000 0.449 61 Y N 0.992 121.230 120.300 -0.104 0.000 2.200 61 Y HA -0.171 4.374 4.550 -0.009 0.000 0.290 61 Y C 1.876 177.774 175.900 -0.003 0.000 1.137 61 Y CA 1.789 59.848 58.100 -0.067 0.000 1.163 61 Y CB -0.189 38.216 38.460 -0.091 0.000 0.988 61 Y HN 0.382 nan 8.280 nan 0.000 0.518 62 D N -0.221 120.196 120.400 0.029 0.000 2.097 62 D HA -0.166 4.471 4.640 -0.006 0.000 0.197 62 D C 2.274 178.481 176.300 -0.155 0.000 0.984 62 D CA 1.289 55.274 54.000 -0.024 0.000 0.826 62 D CB -0.272 40.582 40.800 0.089 0.000 0.973 62 D HN 0.250 nan 8.370 nan 0.000 0.460 63 I N 1.014 121.417 120.570 -0.278 0.000 2.264 63 I HA -0.248 3.918 4.170 -0.006 0.000 0.248 63 I C 2.313 178.387 176.117 -0.071 0.000 1.111 63 I CA 1.300 62.378 61.300 -0.369 0.000 1.382 63 I CB -1.286 36.502 38.000 -0.353 0.000 1.060 63 I HN 0.261 nan 8.210 nan 0.000 0.418 64 H N 1.281 120.253 119.070 -0.164 0.000 2.321 64 H HA -0.137 4.415 4.556 -0.007 0.000 0.300 64 H C 2.303 177.557 175.328 -0.123 0.000 1.087 64 H CA 1.413 57.396 56.048 -0.108 0.000 1.319 64 H CB 0.236 29.879 29.762 -0.198 0.000 1.379 64 H HN 0.050 nan 8.280 nan 0.000 0.501 65 R N 0.138 120.513 120.500 -0.208 0.000 2.091 65 R HA -0.104 4.233 4.340 -0.006 0.000 0.238 65 R C 2.686 178.870 176.300 -0.193 0.000 1.136 65 R CA 1.594 57.547 56.100 -0.244 0.000 0.959 65 R CB -1.351 28.817 30.300 -0.221 0.000 0.856 65 R HN 0.521 nan 8.270 nan 0.000 0.437 66 T N -1.707 112.717 114.554 -0.218 0.000 2.904 66 T HA -0.099 4.247 4.350 -0.006 0.000 0.267 66 T C 1.185 175.577 174.700 -0.514 0.000 1.059 66 T CA 0.971 62.863 62.100 -0.347 0.000 1.137 66 T CB -0.056 68.584 68.868 -0.379 0.000 0.879 66 T HN 0.266 nan 8.240 nan 0.000 0.467 67 Y N -0.211 120.000 120.300 -0.149 0.000 2.481 67 Y HA 0.428 4.976 4.550 -0.004 0.000 0.247 67 Y C 0.409 176.205 175.900 -0.172 0.000 1.151 67 Y CA -2.112 55.859 58.100 -0.215 0.000 1.238 67 Y CB -0.183 38.137 38.460 -0.234 0.000 1.179 67 Y HN 0.240 nan 8.280 nan 0.000 0.524 68 F N 1.643 121.468 119.950 -0.208 0.000 2.635 68 F HA 0.301 4.824 4.527 -0.006 0.000 0.379 68 F C 1.381 177.102 175.800 -0.132 0.000 1.094 68 F CA 1.410 59.238 58.000 -0.287 0.000 1.300 68 F CB 0.483 39.169 39.000 -0.525 0.000 1.035 68 F HN 0.361 nan 8.300 nan 0.000 0.581 69 G N 3.390 111.342 108.800 -1.415 0.000 2.253 69 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.251 69 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.251 69 G C 0.033 174.705 174.900 -0.380 0.000 0.998 69 G CA 0.279 44.778 45.100 -1.002 0.000 0.621 69 G HN 0.720 nan 8.290 nan 0.000 0.524 70 E N 0.197 120.272 120.200 -0.209 0.000 2.336 70 E HA 0.424 4.771 4.350 -0.006 0.000 0.267 70 E C -0.586 176.048 176.600 0.056 0.000 0.906 70 E CA -0.866 55.536 56.400 0.002 0.000 0.781 70 E CB 1.747 31.534 29.700 0.146 0.000 1.261 70 E HN 0.354 nan 8.360 nan 0.000 0.436 71 E N 1.456 121.755 120.200 0.165 0.000 2.414 71 E HA 0.100 4.446 4.350 -0.006 0.000 0.263 71 E C -0.803 175.956 176.600 0.265 0.000 1.000 71 E CA 0.298 56.847 56.400 0.249 0.000 0.914 71 E CB 0.683 30.633 29.700 0.416 0.000 0.948 71 E HN 0.167 nan 8.360 nan 0.000 0.444 72 L N 5.039 126.335 121.223 0.122 0.000 2.404 72 L HA 0.279 4.616 4.340 -0.006 0.000 0.272 72 L C -1.298 175.607 176.870 0.057 0.000 0.980 72 L CA -0.587 54.238 54.840 -0.026 0.000 0.836 72 L CB 1.186 43.128 42.059 -0.194 0.000 1.238 72 L HN 0.652 nan 8.230 nan 0.000 0.408 73 H N 6.746 125.896 119.070 0.133 0.000 2.623 73 H HA 0.407 4.959 4.556 -0.006 0.000 0.299 73 H C -0.463 174.924 175.328 0.098 0.000 1.052 73 H CA -0.397 55.814 56.048 0.273 0.000 1.231 73 H CB 1.489 31.395 29.762 0.239 0.000 1.389 73 H HN 0.507 nan 8.280 nan 0.000 0.469 74 I N 4.815 125.536 120.570 0.252 0.000 2.353 74 I HA 0.251 4.417 4.170 -0.006 0.000 0.293 74 I C 0.332 176.556 176.117 0.178 0.000 0.992 74 I CA -0.520 60.857 61.300 0.127 0.000 1.268 74 I CB 1.479 39.517 38.000 0.064 0.000 1.387 74 I HN 0.314 nan 8.210 nan 0.000 0.478 75 I N 5.759 126.361 120.570 0.054 0.000 2.339 75 I HA 0.208 4.375 4.170 -0.006 0.000 0.290 75 I C -0.164 175.906 176.117 -0.077 0.000 0.994 75 I CA -0.435 60.879 61.300 0.024 0.000 1.191 75 I CB 1.527 39.563 38.000 0.059 0.000 1.343 75 I HN 0.638 nan 8.210 nan 0.000 0.458 76 C N 8.374 127.454 119.300 -0.367 0.000 2.281 76 C HA 0.457 4.913 4.460 -0.006 0.000 0.336 76 C C 0.455 175.334 174.990 -0.185 0.000 1.217 76 C CA -0.656 58.041 59.018 -0.535 0.000 1.730 76 C CB -1.179 25.677 27.740 -1.473 0.000 2.338 76 C HN 0.633 nan 8.230 nan 0.000 0.521 77 I N 7.480 128.003 120.570 -0.079 0.000 2.329 77 I HA 0.100 4.267 4.170 -0.006 0.000 0.295 77 I C 0.207 176.312 176.117 -0.021 0.000 1.109 77 I CA -0.217 61.062 61.300 -0.033 0.000 1.297 77 I CB 0.137 38.130 38.000 -0.013 0.000 1.433 77 I HN 0.489 nan 8.210 nan 0.000 0.509 78 L N 8.126 129.347 121.223 -0.002 0.000 2.559 78 L HA -0.060 4.277 4.340 -0.006 0.000 0.282 78 L C 0.759 177.619 176.870 -0.017 0.000 1.232 78 L CA 1.176 56.013 54.840 -0.005 0.000 0.885 78 L CB -0.329 41.722 42.059 -0.014 0.000 1.131 78 L HN 0.630 nan 8.230 nan 0.000 0.498 79 K N 2.178 122.567 120.400 -0.019 0.000 8.519 79 K HA -0.173 4.144 4.320 -0.006 0.000 0.264 79 K C 1.309 177.903 176.600 -0.011 0.000 1.483 79 K CA 1.783 58.060 56.287 -0.017 0.000 1.124 79 K CB -1.920 30.572 32.500 -0.013 0.000 0.449 79 K HN 0.661 nan 8.250 nan 0.000 0.607 80 G N 0.328 109.123 108.800 -0.008 0.000 2.599 80 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.219 80 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.219 80 G C 1.191 176.077 174.900 -0.023 0.000 1.193 80 G CA 2.379 47.467 45.100 -0.021 0.000 0.778 80 G HN 0.517 nan 8.290 nan 0.000 0.589 81 S N 0.465 116.175 115.700 0.017 0.000 2.595 81 S HA 0.017 4.484 4.470 -0.006 0.000 0.235 81 S C 1.958 176.612 174.600 0.091 0.000 0.974 81 S CA 0.681 58.920 58.200 0.066 0.000 0.942 81 S CB -0.071 63.166 63.200 0.062 0.000 0.766 81 S HN 0.559 nan 8.310 nan 0.000 0.536 82 R N 1.904 122.438 120.500 0.056 0.000 2.103 82 R HA -0.164 4.173 4.340 -0.006 0.000 0.234 82 R C 2.394 178.788 176.300 0.157 0.000 1.132 82 R CA 2.032 58.191 56.100 0.099 0.000 0.925 82 R CB -1.157 29.175 30.300 0.053 0.000 0.842 82 R HN 0.428 nan 8.270 nan 0.000 0.430 83 G N 0.483 109.343 108.800 0.100 0.000 2.459 83 G HA2 -0.316 3.641 3.960 -0.006 0.000 0.217 83 G HA3 -0.316 3.641 3.960 -0.006 0.000 0.217 83 G C 1.326 176.337 174.900 0.185 0.000 1.183 83 G CA 0.711 45.873 45.100 0.104 0.000 0.776 83 G HN 0.426 nan 8.290 nan 0.000 0.552 84 F N 1.394 121.364 119.950 0.032 0.000 2.069 84 F HA -0.067 4.456 4.527 -0.007 0.000 0.298 84 F C 2.226 178.074 175.800 0.079 0.000 1.113 84 F CA 1.208 59.242 58.000 0.056 0.000 1.214 84 F CB -1.092 37.941 39.000 0.055 0.000 0.978 84 F HN 0.179 nan 8.300 nan 0.000 0.474 85 F N 1.593 121.457 119.950 -0.143 0.000 2.161 85 F HA -0.289 4.234 4.527 -0.006 0.000 0.300 85 F C 2.147 177.823 175.800 -0.208 0.000 1.089 85 F CA 2.160 59.992 58.000 -0.281 0.000 1.282 85 F CB -0.680 38.215 39.000 -0.175 0.000 1.010 85 F HN -0.015 nan 8.300 nan 0.000 0.485 86 N N 0.691 119.412 118.700 0.034 0.000 2.106 86 N HA -0.159 4.578 4.740 -0.006 0.000 0.188 86 N C 1.889 177.271 175.510 -0.212 0.000 1.029 86 N CA 1.258 54.249 53.050 -0.099 0.000 0.848 86 N CB -0.803 37.716 38.487 0.052 0.000 1.007 86 N HN 0.264 nan 8.380 nan 0.000 0.423 87 L N 0.973 122.133 121.223 -0.106 0.000 2.012 87 L HA -0.088 4.248 4.340 -0.006 0.000 0.210 87 L C 2.161 178.927 176.870 -0.174 0.000 1.073 87 L CA 1.135 55.901 54.840 -0.123 0.000 0.748 87 L CB -1.157 40.967 42.059 0.109 0.000 0.891 87 L HN 0.120 nan 8.230 nan 0.000 0.431 88 L N -0.279 120.840 121.223 -0.173 0.000 2.046 88 L HA -0.196 4.141 4.340 -0.006 0.000 0.208 88 L C 2.374 178.996 176.870 -0.413 0.000 1.077 88 L CA 1.822 56.519 54.840 -0.239 0.000 0.747 88 L CB -0.551 41.239 42.059 -0.448 0.000 0.896 88 L HN 0.413 nan 8.230 nan 0.000 0.432 89 I N -4.326 115.818 120.570 -0.711 0.000 2.546 89 I HA -0.124 4.042 4.170 -0.006 0.000 0.255 89 I C 2.085 177.952 176.117 -0.417 0.000 1.163 89 I CA 1.336 62.089 61.300 -0.911 0.000 1.457 89 I CB -0.824 36.254 38.000 -1.536 0.000 1.092 89 I HN 0.192 nan 8.210 nan 0.000 0.434 90 D N 1.476 121.672 120.400 -0.340 0.000 2.078 90 D HA -0.228 4.409 4.640 -0.006 0.000 0.193 90 D C 2.119 178.298 176.300 -0.201 0.000 0.990 90 D CA 1.901 55.745 54.000 -0.259 0.000 0.827 90 D CB -0.325 40.259 40.800 -0.360 0.000 0.975 90 D HN 0.388 nan 8.370 nan 0.000 0.451 91 Y N 0.207 120.427 120.300 -0.133 0.000 2.165 91 Y HA -0.125 4.422 4.550 -0.003 0.000 0.286 91 Y C 2.299 178.136 175.900 -0.106 0.000 1.155 91 Y CA 0.438 58.477 58.100 -0.101 0.000 1.164 91 Y CB -0.710 37.708 38.460 -0.070 0.000 0.978 91 Y HN 0.046 nan 8.280 nan 0.000 0.513 92 L N -0.188 121.063 121.223 0.046 0.000 1.990 92 L HA -0.230 4.106 4.340 -0.006 0.000 0.213 92 L C 2.430 179.344 176.870 0.075 0.000 1.072 92 L CA 2.229 57.090 54.840 0.035 0.000 0.755 92 L CB -1.554 40.478 42.059 -0.045 0.000 0.889 92 L HN 0.210 nan 8.230 nan 0.000 0.432 93 A N -2.604 120.272 122.820 0.094 0.000 2.066 93 A HA -0.157 4.160 4.320 -0.006 0.000 0.218 93 A C 2.387 179.936 177.584 -0.059 0.000 1.157 93 A CA 1.761 53.840 52.037 0.069 0.000 0.670 93 A CB -0.726 18.333 19.000 0.098 0.000 0.804 93 A HN 0.491 nan 8.150 nan 0.000 0.453 94 T N -0.786 113.707 114.554 -0.102 0.000 2.851 94 T HA -0.017 4.330 4.350 -0.006 0.000 0.262 94 T C 1.782 176.296 174.700 -0.310 0.000 1.043 94 T CA 1.313 63.252 62.100 -0.267 0.000 1.140 94 T CB -0.418 68.293 68.868 -0.262 0.000 0.872 94 T HN 0.349 nan 8.240 nan 0.000 0.446 95 I N 1.167 121.648 120.570 -0.149 0.000 2.226 95 I HA -0.166 4.000 4.170 -0.006 0.000 0.245 95 I C 2.782 178.799 176.117 -0.167 0.000 1.100 95 I CA 1.793 62.996 61.300 -0.162 0.000 1.374 95 I CB -0.457 37.369 38.000 -0.290 0.000 1.057 95 I HN 0.380 nan 8.210 nan 0.000 0.413 96 Q N 1.727 121.477 119.800 -0.084 0.000 2.045 96 Q HA -0.310 4.026 4.340 -0.006 0.000 0.206 96 Q C 2.154 178.190 176.000 0.061 0.000 0.991 96 Q CA 2.296 58.162 55.803 0.104 0.000 0.851 96 Q CB -0.250 28.573 28.738 0.142 0.000 0.911 96 Q HN 0.329 nan 8.270 nan 0.000 0.418 97 K N -1.506 118.870 120.400 -0.040 0.000 2.211 97 K HA -0.181 4.136 4.320 -0.006 0.000 0.204 97 K C 1.093 177.768 176.600 0.126 0.000 1.047 97 K CA 1.370 57.634 56.287 -0.038 0.000 0.935 97 K CB -0.034 32.340 32.500 -0.210 0.000 0.728 97 K HN 0.335 nan 8.250 nan 0.000 0.452 98 Y N 0.010 120.315 120.300 0.010 0.000 2.497 98 Y HA 0.096 4.642 4.550 -0.007 0.000 0.265 98 Y C 2.293 178.191 175.900 -0.004 0.000 1.111 98 Y CA 0.290 58.391 58.100 0.002 0.000 1.288 98 Y CB -0.156 38.302 38.460 -0.004 0.000 1.082 98 Y HN 0.177 nan 8.280 nan 0.000 0.536 99 S N -0.561 115.226 115.700 0.146 0.000 2.465 99 S HA -0.096 4.370 4.470 -0.006 0.000 0.241 99 S C 2.089 176.719 174.600 0.050 0.000 1.000 99 S CA 0.837 59.076 58.200 0.065 0.000 0.964 99 S CB -1.061 62.142 63.200 0.005 0.000 0.763 99 S HN 0.569 nan 8.310 nan 0.000 0.512 100 G N 1.745 110.592 108.800 0.080 0.000 2.337 100 G HA2 -0.363 3.593 3.960 -0.006 0.000 0.290 100 G HA3 -0.363 3.593 3.960 -0.006 0.000 0.290 100 G C 0.080 175.007 174.900 0.045 0.000 1.003 100 G CA 0.709 45.845 45.100 0.061 0.000 0.825 100 G HN 0.938 nan 8.290 nan 0.000 0.509 101 R N 0.290 120.814 120.500 0.040 0.000 2.352 101 R HA 0.455 4.791 4.340 -0.006 0.000 0.304 101 R C 0.589 177.000 176.300 0.186 0.000 1.104 101 R CA -0.368 55.743 56.100 0.019 0.000 0.991 101 R CB 0.486 30.698 30.300 -0.147 0.000 1.140 101 R HN 0.434 nan 8.270 nan 0.000 0.540 102 E N 3.280 123.604 120.200 0.206 0.000 3.417 102 E HA -0.204 4.143 4.350 -0.006 0.000 0.279 102 E C -1.295 175.498 176.600 0.322 0.000 0.851 102 E CA 1.047 57.584 56.400 0.227 0.000 0.980 102 E CB 0.308 30.099 29.700 0.153 0.000 0.934 102 E HN 0.568 nan 8.360 nan 0.000 0.541 103 S N 2.666 118.461 115.700 0.159 0.000 2.583 103 S HA 0.157 4.624 4.470 -0.006 0.000 0.294 103 S C -0.431 174.159 174.600 -0.017 0.000 1.121 103 S CA -0.144 58.051 58.200 -0.009 0.000 0.910 103 S CB 1.090 64.156 63.200 -0.223 0.000 1.102 103 S HN 0.703 nan 8.310 nan 0.000 0.451 104 S N 3.528 119.195 115.700 -0.055 0.000 2.583 104 S HA 0.493 4.959 4.470 -0.006 0.000 0.239 104 S C 0.046 174.616 174.600 -0.051 0.000 0.966 104 S CA -0.004 58.174 58.200 -0.036 0.000 0.973 104 S CB 0.036 63.222 63.200 -0.022 0.000 0.794 104 S HN 1.187 nan 8.310 nan 0.000 0.463 105 V N 1.989 121.847 119.914 -0.093 0.000 2.925 105 V HA 0.679 4.795 4.120 -0.006 0.000 0.311 105 V C -2.700 173.295 176.094 -0.165 0.000 1.104 105 V CA -2.248 59.994 62.300 -0.097 0.000 0.954 105 V CB 2.394 34.175 31.823 -0.070 0.000 1.022 105 V HN 0.262 nan 8.190 nan 0.000 0.427 106 P HA 0.386 nan 4.420 nan 0.000 0.274 106 P C -2.436 174.597 177.300 -0.445 0.000 1.246 106 P CA -1.493 61.367 63.100 -0.401 0.000 0.795 106 P CB 0.328 31.634 31.700 -0.657 0.000 1.006 107 P HA -0.103 nan 4.420 nan 0.000 0.216 107 P C -0.079 177.132 177.300 -0.149 0.000 1.153 107 P CA 1.795 64.791 63.100 -0.173 0.000 0.858 107 P CB -0.151 31.532 31.700 -0.028 0.000 0.789 108 F N -6.192 113.488 119.950 -0.450 0.000 3.122 108 F HA 0.581 5.105 4.527 -0.006 0.000 0.325 108 F C -1.690 173.637 175.800 -0.788 0.000 1.162 108 F CA -1.651 56.067 58.000 -0.469 0.000 0.876 108 F CB 0.376 39.203 39.000 -0.289 0.000 1.429 108 F HN -0.449 nan 8.300 nan 0.000 0.484 109 F N 1.099 121.030 119.950 -0.033 0.000 2.579 109 F HA 0.377 4.900 4.527 -0.006 0.000 0.325 109 F C -0.358 175.518 175.800 0.128 0.000 1.162 109 F CA -0.950 56.991 58.000 -0.099 0.000 0.946 109 F CB 1.873 40.675 39.000 -0.330 0.000 1.211 109 F HN 0.620 nan 8.300 nan 0.000 0.447 110 E N 3.530 123.908 120.200 0.297 0.000 2.343 110 E HA 0.375 4.721 4.350 -0.006 0.000 0.269 110 E C -1.114 175.329 176.600 -0.262 0.000 1.047 110 E CA -0.424 56.076 56.400 0.166 0.000 0.874 110 E CB 1.312 31.168 29.700 0.259 0.000 1.033 110 E HN 0.571 nan 8.360 nan 0.000 0.409 111 H N 1.482 120.526 119.070 -0.043 0.000 2.894 111 H HA 0.281 4.833 4.556 -0.006 0.000 0.367 111 H C -1.348 173.808 175.328 -0.288 0.000 1.144 111 H CA -0.653 55.404 56.048 0.015 0.000 1.180 111 H CB 1.312 31.256 29.762 0.303 0.000 1.758 111 H HN 0.540 nan 8.280 nan 0.000 0.541 112 Y N 0.738 121.127 120.300 0.149 0.000 2.462 112 Y HA 0.442 4.989 4.550 -0.005 0.000 0.346 112 Y C 0.283 176.199 175.900 0.026 0.000 0.976 112 Y CA -0.758 57.346 58.100 0.006 0.000 1.044 112 Y CB 2.209 40.631 38.460 -0.063 0.000 1.230 112 Y HN 0.422 nan 8.280 nan 0.000 0.455 113 V N 0.112 120.098 119.914 0.120 0.000 3.182 113 V HA 0.843 4.960 4.120 -0.006 0.000 0.308 113 V C -1.029 175.044 176.094 -0.034 0.000 1.240 113 V CA -1.402 60.904 62.300 0.010 0.000 1.063 113 V CB 2.443 34.205 31.823 -0.102 0.000 1.076 113 V HN 0.868 nan 8.190 nan 0.000 0.446 114 R N 0.698 121.148 120.500 -0.083 0.000 2.869 114 R HA 0.988 5.325 4.340 -0.006 0.000 0.263 114 R C -1.566 174.678 176.300 -0.094 0.000 1.066 114 R CA -0.802 55.256 56.100 -0.070 0.000 0.960 114 R CB 1.459 31.733 30.300 -0.044 0.000 1.221 114 R HN 0.920 nan 8.270 nan 0.000 0.474 120 N N -0.278 118.475 118.700 0.088 0.000 6.155 120 N HA -0.137 4.599 4.740 -0.006 0.000 0.403 120 N C -1.150 174.406 175.510 0.077 0.000 1.249 120 N CA 0.464 53.580 53.050 0.110 0.000 2.077 120 N CB -0.595 37.963 38.487 0.118 0.000 0.689 120 N HN 0.565 nan 8.380 nan 0.000 0.526 121 D N 0.365 120.812 120.400 0.077 0.000 2.989 121 D HA -0.257 4.379 4.640 -0.006 0.000 0.205 121 D C 0.895 177.219 176.300 0.039 0.000 1.083 121 D CA 1.494 55.527 54.000 0.056 0.000 1.031 121 D CB -0.358 40.471 40.800 0.049 0.000 0.824 121 D HN 0.442 nan 8.370 nan 0.000 0.487 122 N N -2.038 116.684 118.700 0.036 0.000 2.149 122 N HA -0.105 4.631 4.740 -0.006 0.000 0.311 122 N C 0.401 175.924 175.510 0.022 0.000 1.063 122 N CA 0.163 53.229 53.050 0.025 0.000 0.690 122 N CB 0.271 38.770 38.487 0.022 0.000 1.958 122 N HN 0.004 nan 8.380 nan 0.000 0.766 123 S N -0.417 115.298 115.700 0.026 0.000 2.140 123 S HA 0.351 4.818 4.470 -0.006 0.000 0.218 123 S C 0.401 175.010 174.600 0.015 0.000 1.282 123 S CA 0.158 58.371 58.200 0.022 0.000 1.050 123 S CB 0.725 63.942 63.200 0.027 0.000 0.907 123 S HN 0.151 nan 8.310 nan 0.000 0.420 124 T N -0.265 114.298 114.554 0.016 0.000 2.956 124 T HA 0.544 4.891 4.350 -0.006 0.000 0.312 124 T C -0.596 174.112 174.700 0.013 0.000 1.151 124 T CA -0.469 61.630 62.100 -0.000 0.000 1.024 124 T CB 1.230 70.086 68.868 -0.021 0.000 1.140 124 T HN 0.730 nan 8.240 nan 0.000 0.473 125 G N 2.237 111.031 108.800 -0.009 0.000 2.770 125 G HA2 0.440 4.396 3.960 -0.006 0.000 0.307 125 G HA3 0.440 4.396 3.960 -0.006 0.000 0.307 125 G C 0.065 174.969 174.900 0.006 0.000 0.863 125 G CA -0.066 45.055 45.100 0.035 0.000 1.595 125 G HN 0.542 nan 8.290 nan 0.000 0.496 126 Q N 2.088 121.965 119.800 0.128 0.000 2.141 126 Q HA 0.225 4.561 4.340 -0.006 0.000 0.295 126 Q C -0.282 175.922 176.000 0.341 0.000 0.870 126 Q CA -0.528 55.446 55.803 0.285 0.000 1.096 126 Q CB 0.131 28.931 28.738 0.103 0.000 1.288 126 Q HN 0.337 nan 8.270 nan 0.000 0.418 127 L N 2.530 123.927 121.223 0.291 0.000 2.565 127 L HA 0.244 4.580 4.340 -0.006 0.000 0.275 127 L C -0.284 176.650 176.870 0.107 0.000 1.137 127 L CA 0.975 55.903 54.840 0.148 0.000 0.915 127 L CB 0.178 42.300 42.059 0.105 0.000 1.232 127 L HN 0.361 nan 8.230 nan 0.000 0.473 128 T N 1.203 115.797 114.554 0.066 0.000 2.733 128 T HA 0.328 4.675 4.350 -0.006 0.000 0.294 128 T C 0.183 174.820 174.700 -0.105 0.000 0.956 128 T CA -0.801 61.282 62.100 -0.027 0.000 0.987 128 T CB 1.377 70.268 68.868 0.037 0.000 0.920 128 T HN 0.364 nan 8.240 nan 0.000 0.470 129 V N 6.298 126.084 119.914 -0.213 0.000 2.509 129 V HA 0.331 4.448 4.120 -0.006 0.000 0.297 129 V C -0.273 175.625 176.094 -0.327 0.000 1.014 129 V CA -0.106 61.989 62.300 -0.340 0.000 1.127 129 V CB -1.102 30.331 31.823 -0.651 0.000 0.925 129 V HN 0.788 nan 8.190 nan 0.000 0.480 130 L N 5.547 126.629 121.223 -0.235 0.000 2.346 130 L HA 1.047 5.383 4.340 -0.006 0.000 0.276 130 L C -0.149 176.641 176.870 -0.133 0.000 1.006 130 L CA -0.052 54.696 54.840 -0.154 0.000 0.817 130 L CB 1.919 43.934 42.059 -0.073 0.000 1.272 130 L HN 0.827 nan 8.230 nan 0.000 0.421 131 S N -0.232 115.432 115.700 -0.061 0.000 2.625 131 S HA 0.632 5.098 4.470 -0.006 0.000 0.271 131 S C -0.804 173.830 174.600 0.056 0.000 1.161 131 S CA -0.915 57.301 58.200 0.027 0.000 0.820 131 S CB 1.330 64.596 63.200 0.109 0.000 1.137 131 S HN 0.661 nan 8.310 nan 0.000 0.470 132 D N 0.913 121.355 120.400 0.069 0.000 2.158 132 D HA 0.231 4.867 4.640 -0.006 0.000 0.275 132 D C -0.328 175.984 176.300 0.020 0.000 1.170 132 D CA 0.025 54.046 54.000 0.036 0.000 1.007 132 D CB -0.130 40.688 40.800 0.030 0.000 1.144 132 D HN 0.692 nan 8.370 nan 0.000 0.509 133 D N 0.276 120.659 120.400 -0.028 0.000 2.359 133 D HA 0.039 4.675 4.640 -0.006 0.000 0.250 133 D C 1.049 177.262 176.300 -0.145 0.000 1.264 133 D CA 0.098 54.058 54.000 -0.066 0.000 0.911 133 D CB 0.119 40.870 40.800 -0.083 0.000 1.056 133 D HN 0.201 nan 8.370 nan 0.000 0.499 134 L N 2.644 123.818 121.223 -0.081 0.000 2.191 134 L HA -0.185 4.151 4.340 -0.006 0.000 0.212 134 L C 2.324 179.065 176.870 -0.216 0.000 1.103 134 L CA 1.055 55.842 54.840 -0.088 0.000 0.769 134 L CB -0.466 41.628 42.059 0.057 0.000 0.908 134 L HN 0.450 nan 8.230 nan 0.000 0.438 135 S N 0.378 115.976 115.700 -0.171 0.000 2.461 135 S HA -0.241 4.225 4.470 -0.006 0.000 0.246 135 S C 1.775 176.230 174.600 -0.243 0.000 1.007 135 S CA 1.268 59.373 58.200 -0.160 0.000 0.976 135 S CB -0.695 62.434 63.200 -0.119 0.000 0.763 135 S HN 0.482 nan 8.310 nan 0.000 0.508 136 I N -0.580 119.737 120.570 -0.422 0.000 3.291 136 I HA 0.241 4.408 4.170 -0.006 0.000 0.279 136 I C 0.490 176.247 176.117 -0.599 0.000 1.294 136 I CA 0.722 61.709 61.300 -0.522 0.000 1.428 136 I CB -0.289 37.325 38.000 -0.644 0.000 1.070 136 I HN 0.200 nan 8.210 nan 0.000 0.478 137 F N 0.898 120.696 119.950 -0.254 0.000 2.660 137 F HA 0.372 4.896 4.527 -0.005 0.000 0.302 137 F C 1.201 176.857 175.800 -0.241 0.000 1.103 137 F CA -0.549 57.266 58.000 -0.308 0.000 1.340 137 F CB -0.876 37.952 39.000 -0.287 0.000 1.048 137 F HN -0.083 nan 8.300 nan 0.000 0.551 138 R N 1.501 121.963 120.500 -0.062 0.000 2.449 138 R HA 0.006 4.342 4.340 -0.006 0.000 0.296 138 R C 0.228 176.478 176.300 -0.082 0.000 1.047 138 R CA 0.596 56.653 56.100 -0.071 0.000 1.018 138 R CB -0.179 30.073 30.300 -0.082 0.000 0.962 138 R HN 0.305 nan 8.270 nan 0.000 0.428 139 D N 1.731 122.083 120.400 -0.081 0.000 2.945 139 D HA -0.192 4.444 4.640 -0.006 0.000 0.225 139 D C -0.847 175.387 176.300 -0.110 0.000 1.158 139 D CA 1.266 55.211 54.000 -0.093 0.000 0.805 139 D CB -0.325 40.429 40.800 -0.077 0.000 1.098 139 D HN 0.503 nan 8.370 nan 0.000 0.426 140 K N -0.240 120.099 120.400 -0.101 0.000 2.203 140 K HA 0.281 4.597 4.320 -0.006 0.000 0.251 140 K C -0.125 176.435 176.600 -0.067 0.000 0.944 140 K CA -0.603 55.640 56.287 -0.074 0.000 0.829 140 K CB 1.194 33.627 32.500 -0.113 0.000 1.125 140 K HN 0.010 nan 8.250 nan 0.000 0.430 141 H N 1.598 120.703 119.070 0.059 0.000 2.944 141 H HA 0.096 4.649 4.556 -0.006 0.000 0.278 141 H C -0.714 174.577 175.328 -0.062 0.000 1.083 141 H CA 0.034 56.110 56.048 0.046 0.000 1.479 141 H CB 0.769 30.585 29.762 0.090 0.000 1.486 141 H HN 0.162 nan 8.280 nan 0.000 0.493 142 V N 6.192 126.095 119.914 -0.017 0.000 2.630 142 V HA 0.382 4.498 4.120 -0.006 0.000 0.305 142 V C -0.880 175.146 176.094 -0.114 0.000 1.046 142 V CA -0.872 61.320 62.300 -0.179 0.000 0.934 142 V CB 2.008 33.530 31.823 -0.502 0.000 1.003 142 V HN 0.525 nan 8.190 nan 0.000 0.451 143 L N 7.645 128.793 121.223 -0.125 0.000 2.343 143 L HA 0.613 4.950 4.340 -0.006 0.000 0.278 143 L C -0.659 176.208 176.870 -0.006 0.000 0.996 143 L CA -0.159 54.664 54.840 -0.028 0.000 0.831 143 L CB 1.438 43.449 42.059 -0.079 0.000 1.232 143 L HN 0.749 nan 8.230 nan 0.000 0.413 144 I N 6.678 127.283 120.570 0.058 0.000 2.297 144 I HA 0.413 4.579 4.170 -0.006 0.000 0.291 144 I C -0.968 175.217 176.117 0.114 0.000 1.033 144 I CA -0.645 60.708 61.300 0.088 0.000 1.253 144 I CB 1.413 39.500 38.000 0.144 0.000 1.396 144 I HN 0.591 nan 8.210 nan 0.000 0.476 145 V N 7.287 127.248 119.914 0.079 0.000 2.370 145 V HA 0.553 4.670 4.120 -0.006 0.000 0.279 145 V C -0.415 175.744 176.094 0.109 0.000 1.029 145 V CA -0.123 62.220 62.300 0.071 0.000 0.870 145 V CB 1.415 33.211 31.823 -0.046 0.000 0.984 145 V HN 0.813 nan 8.190 nan 0.000 0.451 146 E N 3.732 124.045 120.200 0.188 0.000 2.263 146 E HA 0.321 4.667 4.350 -0.006 0.000 0.264 146 E C -0.201 176.573 176.600 0.289 0.000 0.923 146 E CA -0.242 56.272 56.400 0.190 0.000 0.802 146 E CB 2.194 31.990 29.700 0.160 0.000 1.228 146 E HN 0.953 nan 8.360 nan 0.000 0.417 147 D N 1.330 121.850 120.400 0.200 0.000 2.289 147 D HA 0.061 4.698 4.640 -0.006 0.000 0.207 147 D C 1.003 177.441 176.300 0.230 0.000 0.966 147 D CA 0.383 54.477 54.000 0.157 0.000 0.868 147 D CB 1.024 41.787 40.800 -0.063 0.000 0.943 147 D HN 0.352 nan 8.370 nan 0.000 0.514 148 I N -0.919 119.773 120.570 0.203 0.000 2.639 148 I HA 0.134 4.300 4.170 -0.006 0.000 0.293 148 I C -2.173 174.014 176.117 0.117 0.000 1.762 148 I CA -0.942 60.461 61.300 0.172 0.000 0.993 148 I CB 2.050 40.165 38.000 0.191 0.000 1.518 148 I HN -0.201 nan 8.210 nan 0.000 0.517 149 V N 5.613 125.579 119.914 0.087 0.000 2.350 149 V HA 0.493 4.610 4.120 -0.006 0.000 0.276 149 V C -0.385 175.739 176.094 0.049 0.000 1.028 149 V CA 0.476 62.816 62.300 0.067 0.000 0.860 149 V CB 1.441 33.295 31.823 0.051 0.000 0.990 149 V HN 0.923 nan 8.190 nan 0.000 0.453 150 D N 3.026 123.458 120.400 0.053 0.000 2.417 150 D HA 0.224 4.860 4.640 -0.006 0.000 0.207 150 D C 1.214 177.549 176.300 0.058 0.000 1.075 150 D CA 0.862 54.886 54.000 0.040 0.000 0.851 150 D CB 0.929 41.745 40.800 0.028 0.000 0.976 150 D HN 0.696 nan 8.370 nan 0.000 0.505 151 T N -2.376 112.228 114.554 0.083 0.000 3.074 151 T HA 0.223 4.569 4.350 -0.006 0.000 0.258 151 T C 1.368 176.149 174.700 0.134 0.000 0.891 151 T CA 0.329 62.497 62.100 0.114 0.000 0.867 151 T CB 0.979 69.944 68.868 0.162 0.000 1.261 151 T HN 0.072 nan 8.240 nan 0.000 0.537 152 G N 1.627 110.493 108.800 0.108 0.000 2.238 152 G HA2 -0.406 3.550 3.960 -0.006 0.000 0.270 152 G HA3 -0.406 3.550 3.960 -0.006 0.000 0.270 152 G C 0.798 175.781 174.900 0.138 0.000 0.977 152 G CA 1.039 46.191 45.100 0.087 0.000 0.639 152 G HN 0.521 nan 8.290 nan 0.000 0.544 153 F N 2.355 122.338 119.950 0.054 0.000 2.010 153 F HA -0.094 4.429 4.527 -0.006 0.000 0.296 153 F C 2.795 178.646 175.800 0.086 0.000 1.146 153 F CA 3.161 61.199 58.000 0.063 0.000 1.181 153 F CB -1.167 37.863 39.000 0.050 0.000 0.965 153 F HN 0.362 nan 8.300 nan 0.000 0.480 154 T N -0.175 114.102 114.554 -0.461 0.000 2.737 154 T HA -0.202 4.144 4.350 -0.006 0.000 0.269 154 T C 1.917 176.497 174.700 -0.200 0.000 1.040 154 T CA 1.864 63.625 62.100 -0.565 0.000 1.142 154 T CB -0.669 68.067 68.868 -0.220 0.000 0.861 154 T HN 0.217 nan 8.240 nan 0.000 0.456 155 L N 0.943 122.157 121.223 -0.016 0.000 2.179 155 L HA 0.170 4.507 4.340 -0.006 0.000 0.208 155 L C 2.979 179.984 176.870 0.226 0.000 1.096 155 L CA 1.537 56.473 54.840 0.160 0.000 0.779 155 L CB -1.343 40.807 42.059 0.150 0.000 0.922 155 L HN 0.332 nan 8.230 nan 0.000 0.443 156 T N -0.758 113.877 114.554 0.134 0.000 2.674 156 T HA -0.222 4.125 4.350 -0.006 0.000 0.265 156 T C 1.724 176.487 174.700 0.104 0.000 1.039 156 T CA 1.605 63.813 62.100 0.179 0.000 1.150 156 T CB 0.035 68.988 68.868 0.142 0.000 0.864 156 T HN 0.465 nan 8.240 nan 0.000 0.427 157 E N 0.604 120.776 120.200 -0.047 0.000 2.038 157 E HA -0.197 4.150 4.350 -0.006 0.000 0.195 157 E C 1.942 178.586 176.600 0.073 0.000 1.000 157 E CA 1.387 57.749 56.400 -0.063 0.000 0.803 157 E CB -0.570 28.921 29.700 -0.348 0.000 0.750 157 E HN 0.380 nan 8.360 nan 0.000 0.448 158 F N 1.359 121.242 119.950 -0.111 0.000 2.171 158 F HA 0.081 4.604 4.527 -0.006 0.000 0.300 158 F C 2.120 177.876 175.800 -0.072 0.000 1.090 158 F CA 1.537 59.494 58.000 -0.071 0.000 1.293 158 F CB -0.965 38.002 39.000 -0.055 0.000 1.013 158 F HN 0.175 nan 8.300 nan 0.000 0.486 159 G N -0.349 108.446 108.800 -0.008 0.000 2.476 159 G HA2 -0.322 3.635 3.960 -0.006 0.000 0.218 159 G HA3 -0.322 3.635 3.960 -0.006 0.000 0.218 159 G C 1.600 176.340 174.900 -0.266 0.000 1.164 159 G CA 1.057 45.991 45.100 -0.276 0.000 0.768 159 G HN 0.316 nan 8.290 nan 0.000 0.560 160 E N 0.345 120.494 120.200 -0.086 0.000 2.017 160 E HA -0.009 4.337 4.350 -0.006 0.000 0.193 160 E C 2.715 179.262 176.600 -0.088 0.000 0.997 160 E CA 0.649 57.011 56.400 -0.063 0.000 0.804 160 E CB -0.287 29.417 29.700 0.007 0.000 0.757 160 E HN 0.309 nan 8.360 nan 0.000 0.448 161 R N -0.347 120.126 120.500 -0.045 0.000 2.185 161 R HA -0.179 4.158 4.340 -0.006 0.000 0.247 161 R C 1.955 178.183 176.300 -0.120 0.000 1.159 161 R CA 0.943 57.026 56.100 -0.028 0.000 0.988 161 R CB -0.287 30.077 30.300 0.107 0.000 0.871 161 R HN 0.165 nan 8.270 nan 0.000 0.458 162 L N 1.097 122.148 121.223 -0.286 0.000 2.202 162 L HA -0.020 4.316 4.340 -0.006 0.000 0.205 162 L C 1.721 178.450 176.870 -0.234 0.000 1.083 162 L CA 1.577 56.220 54.840 -0.328 0.000 0.790 162 L CB -0.351 41.345 42.059 -0.605 0.000 0.942 162 L HN -0.045 nan 8.230 nan 0.000 0.452 163 K N -0.273 119.980 120.400 -0.245 0.000 2.211 163 K HA -0.125 4.192 4.320 -0.006 0.000 0.204 163 K C 1.870 178.402 176.600 -0.114 0.000 1.047 163 K CA 1.240 57.417 56.287 -0.182 0.000 0.935 163 K CB -0.239 32.160 32.500 -0.169 0.000 0.728 163 K HN 0.350 nan 8.250 nan 0.000 0.452 164 A N 1.430 124.193 122.820 -0.095 0.000 2.070 164 A HA -0.095 4.221 4.320 -0.006 0.000 0.220 164 A C 2.183 179.732 177.584 -0.059 0.000 1.159 164 A CA 1.490 53.489 52.037 -0.062 0.000 0.656 164 A CB -0.468 18.506 19.000 -0.043 0.000 0.800 164 A HN 0.237 nan 8.150 nan 0.000 0.453 165 V N -3.428 116.444 119.914 -0.070 0.000 3.649 165 V HA 0.480 4.597 4.120 -0.006 0.000 0.275 165 V C 1.066 177.121 176.094 -0.064 0.000 1.281 165 V CA 0.496 62.760 62.300 -0.060 0.000 1.143 165 V CB -1.200 30.593 31.823 -0.049 0.000 0.892 165 V HN 1.527 nan 8.190 nan 0.000 0.441 166 G N 1.770 110.525 108.800 -0.075 0.000 2.415 166 G HA2 -0.163 3.794 3.960 -0.006 0.000 0.283 166 G HA3 -0.163 3.794 3.960 -0.006 0.000 0.283 166 G C -2.078 172.774 174.900 -0.079 0.000 1.014 166 G CA 0.022 45.078 45.100 -0.074 0.000 1.323 166 G HN 0.629 nan 8.290 nan 0.000 0.502 167 P HA 0.248 nan 4.420 nan 0.000 0.279 167 P C 0.878 178.115 177.300 -0.106 0.000 1.252 167 P CA -0.700 62.342 63.100 -0.097 0.000 0.811 167 P CB 1.270 32.888 31.700 -0.136 0.000 1.035 168 K N 0.647 120.966 120.400 -0.135 0.000 2.148 168 K HA -0.009 4.308 4.320 -0.006 0.000 0.204 168 K C 0.243 176.784 176.600 -0.097 0.000 1.050 168 K CA 1.118 57.303 56.287 -0.171 0.000 0.942 168 K CB 0.036 32.329 32.500 -0.345 0.000 0.724 168 K HN 0.633 nan 8.250 nan 0.000 0.446 169 S N -0.328 115.364 115.700 -0.014 0.000 2.537 169 S HA 0.457 4.924 4.470 -0.006 0.000 0.271 169 S C -0.806 173.857 174.600 0.105 0.000 1.148 169 S CA -1.137 57.135 58.200 0.119 0.000 0.868 169 S CB 1.292 64.713 63.200 0.369 0.000 1.115 169 S HN 0.235 nan 8.310 nan 0.000 0.461 170 M N 1.138 120.780 119.600 0.070 0.000 2.122 170 M HA 0.658 5.134 4.480 -0.006 0.000 0.269 170 M C -1.013 175.377 176.300 0.151 0.000 0.954 170 M CA -0.603 54.708 55.300 0.017 0.000 0.998 170 M CB 1.695 34.179 32.600 -0.192 0.000 1.755 170 M HN 0.608 nan 8.290 nan 0.000 0.459 171 R N 2.085 122.711 120.500 0.211 0.000 2.856 171 R HA 0.910 5.246 4.340 -0.006 0.000 0.258 171 R C -1.213 175.234 176.300 0.246 0.000 1.066 171 R CA -0.870 55.377 56.100 0.245 0.000 1.045 171 R CB 2.374 32.869 30.300 0.325 0.000 1.178 171 R HN 0.882 nan 8.270 nan 0.000 0.499 172 I N -0.724 119.962 120.570 0.193 0.000 2.569 172 I HA 0.638 4.805 4.170 -0.006 0.000 0.290 172 I C -1.590 174.666 176.117 0.231 0.000 1.088 172 I CA -0.301 61.116 61.300 0.196 0.000 1.047 172 I CB 2.292 40.370 38.000 0.130 0.000 1.237 172 I HN 0.620 nan 8.210 nan 0.000 0.421 173 A N 4.515 127.515 122.820 0.300 0.000 2.303 173 A HA 0.828 5.144 4.320 -0.006 0.000 0.320 173 A C -0.385 177.439 177.584 0.399 0.000 1.192 173 A CA -0.353 51.916 52.037 0.386 0.000 0.821 173 A CB 1.102 20.310 19.000 0.347 0.000 1.188 173 A HN 0.862 nan 8.150 nan 0.000 0.492 174 T N 1.861 116.664 114.554 0.415 0.000 2.912 174 T HA 0.399 4.746 4.350 -0.006 0.000 0.299 174 T C 0.613 175.430 174.700 0.196 0.000 1.052 174 T CA -0.430 61.895 62.100 0.376 0.000 0.996 174 T CB 0.977 69.970 68.868 0.209 0.000 1.070 174 T HN 0.657 nan 8.240 nan 0.000 0.465 175 L N 5.280 126.468 121.223 -0.058 0.000 2.093 175 L HA 0.310 4.647 4.340 -0.006 0.000 0.208 175 L C 0.509 177.379 176.870 -0.000 0.000 1.085 175 L CA 1.921 56.498 54.840 -0.438 0.000 0.755 175 L CB 0.076 41.870 42.059 -0.441 0.000 0.904 175 L HN 0.684 nan 8.230 nan 0.000 0.435 176 V N -3.624 116.355 119.914 0.109 0.000 3.048 176 V HA 0.557 4.673 4.120 -0.006 0.000 0.303 176 V C -1.015 175.127 176.094 0.080 0.000 1.214 176 V CA -0.866 61.511 62.300 0.129 0.000 0.984 176 V CB 1.756 33.643 31.823 0.106 0.000 1.054 176 V HN 0.119 nan 8.190 nan 0.000 0.430 177 E N 1.913 122.147 120.200 0.057 0.000 2.199 177 E HA 0.510 4.856 4.350 -0.006 0.000 0.265 177 E C -1.029 175.574 176.600 0.005 0.000 0.882 177 E CA -0.800 55.619 56.400 0.033 0.000 0.759 177 E CB 1.939 31.662 29.700 0.038 0.000 1.148 177 E HN 0.739 nan 8.360 nan 0.000 0.412 178 K N 3.022 123.415 120.400 -0.010 0.000 2.183 178 K HA 0.337 4.653 4.320 -0.006 0.000 0.274 178 K C -0.369 176.224 176.600 -0.012 0.000 1.009 178 K CA -0.648 55.621 56.287 -0.029 0.000 0.888 178 K CB 1.286 33.759 32.500 -0.046 0.000 1.078 178 K HN 0.282 nan 8.250 nan 0.000 0.459 179 R N 1.922 122.412 120.500 -0.017 0.000 2.291 179 R HA 0.055 4.391 4.340 -0.006 0.000 0.333 179 R C 0.116 176.419 176.300 0.005 0.000 1.082 179 R CA 0.316 56.417 56.100 0.003 0.000 0.948 179 R CB 0.417 30.717 30.300 0.000 0.000 1.009 179 R HN 0.680 nan 8.270 nan 0.000 0.460 180 T N -0.386 114.176 114.554 0.013 0.000 2.792 180 T HA 0.083 4.430 4.350 -0.006 0.000 0.303 180 T C -1.227 173.484 174.700 0.020 0.000 1.310 180 T CA -1.178 60.932 62.100 0.016 0.000 1.007 180 T CB 1.229 70.104 68.868 0.012 0.000 1.335 180 T HN 0.575 nan 8.240 nan 0.000 0.504 181 D N 2.086 122.499 120.400 0.022 0.000 2.434 181 D HA 0.310 4.946 4.640 -0.006 0.000 0.252 181 D C 0.108 176.421 176.300 0.021 0.000 1.185 181 D CA 0.114 54.127 54.000 0.022 0.000 0.886 181 D CB 0.382 41.196 40.800 0.024 0.000 1.148 181 D HN 0.878 nan 8.370 nan 0.000 0.483 182 R N 1.098 121.610 120.500 0.020 0.000 3.726 182 R HA 0.232 4.568 4.340 -0.006 0.000 0.271 182 R C -1.949 174.361 176.300 0.017 0.000 0.953 182 R CA -0.580 55.532 56.100 0.019 0.000 0.869 182 R CB 0.101 30.414 30.300 0.020 0.000 1.348 182 R HN 0.539 nan 8.270 nan 0.000 0.546 183 S N 0.400 116.110 115.700 0.016 0.000 2.615 183 S HA 0.428 4.894 4.470 -0.006 0.000 0.269 183 S C -1.407 173.202 174.600 0.015 0.000 1.161 183 S CA -0.047 58.161 58.200 0.013 0.000 0.817 183 S CB 1.660 64.867 63.200 0.012 0.000 1.131 183 S HN 0.830 nan 8.310 nan 0.000 0.467 184 N N 0.748 119.455 118.700 0.013 0.000 2.621 184 N HA -0.160 4.576 4.740 -0.006 0.000 0.269 184 N C -1.229 174.292 175.510 0.019 0.000 1.154 184 N CA 0.989 54.050 53.050 0.017 0.000 0.696 184 N CB -0.602 37.898 38.487 0.023 0.000 0.878 184 N HN 0.516 nan 8.380 nan 0.000 0.550 185 S N 0.703 116.407 115.700 0.007 0.000 2.565 185 S HA 0.563 5.029 4.470 -0.006 0.000 0.269 185 S C -0.988 173.595 174.600 -0.028 0.000 1.153 185 S CA -0.887 57.314 58.200 0.002 0.000 0.835 185 S CB 0.882 64.086 63.200 0.007 0.000 1.122 185 S HN 0.290 nan 8.310 nan 0.000 0.462 186 L N 2.540 123.737 121.223 -0.044 0.000 2.371 186 L HA 0.532 4.869 4.340 -0.006 0.000 0.272 186 L C -0.018 176.803 176.870 -0.081 0.000 1.124 186 L CA -0.332 54.442 54.840 -0.109 0.000 0.816 186 L CB 1.119 43.087 42.059 -0.152 0.000 1.129 186 L HN 0.612 nan 8.230 nan 0.000 0.448 187 K N 0.504 120.840 120.400 -0.105 0.000 2.371 187 K HA 0.544 4.860 4.320 -0.006 0.000 0.251 187 K C -0.145 176.406 176.600 -0.083 0.000 0.934 187 K CA -0.420 55.828 56.287 -0.065 0.000 0.798 187 K CB 2.061 34.527 32.500 -0.056 0.000 1.204 187 K HN 0.679 nan 8.250 nan 0.000 0.427 188 G N 1.372 110.150 108.800 -0.038 0.000 2.537 188 G HA2 0.061 4.017 3.960 -0.006 0.000 0.273 188 G HA3 0.061 4.017 3.960 -0.006 0.000 0.273 188 G C -0.331 174.521 174.900 -0.080 0.000 1.189 188 G CA -0.312 44.774 45.100 -0.022 0.000 0.881 188 G HN 0.798 nan 8.290 nan 0.000 0.535 189 D N -0.961 119.350 120.400 -0.148 0.000 2.216 189 D HA 0.085 4.722 4.640 -0.006 0.000 0.208 189 D C -0.151 175.837 176.300 -0.519 0.000 0.960 189 D CA 0.904 54.654 54.000 -0.416 0.000 0.861 189 D CB 0.179 40.556 40.800 -0.704 0.000 0.985 189 D HN 0.242 nan 8.370 nan 0.000 0.493 190 F N 0.809 120.809 119.950 0.083 0.000 2.434 190 F HA 0.466 4.989 4.527 -0.007 0.000 0.355 190 F C -0.286 175.580 175.800 0.110 0.000 1.115 190 F CA -1.244 56.811 58.000 0.092 0.000 1.010 190 F CB 1.648 40.720 39.000 0.120 0.000 1.234 190 F HN -0.315 nan 8.300 nan 0.000 0.439 191 V N 2.152 122.182 119.914 0.194 0.000 2.841 191 V HA 0.822 4.939 4.120 -0.006 0.000 0.310 191 V C 0.247 176.333 176.094 -0.012 0.000 1.090 191 V CA -0.180 62.185 62.300 0.109 0.000 0.930 191 V CB 1.849 33.716 31.823 0.072 0.000 1.014 191 V HN 0.717 nan 8.190 nan 0.000 0.425 192 G N 4.726 113.440 108.800 -0.142 0.000 2.456 192 G HA2 0.176 4.133 3.960 -0.006 0.000 0.213 192 G HA3 0.176 4.133 3.960 -0.006 0.000 0.213 192 G C 0.045 174.552 174.900 -0.655 0.000 1.215 192 G CA 0.568 45.370 45.100 -0.496 0.000 0.805 192 G HN 0.597 nan 8.290 nan 0.000 0.537 193 F N -0.546 119.388 119.950 -0.028 0.000 2.563 193 F HA 0.647 5.171 4.527 -0.005 0.000 0.316 193 F C 0.093 175.869 175.800 -0.040 0.000 1.076 193 F CA -1.068 56.913 58.000 -0.032 0.000 0.921 193 F CB 2.413 41.379 39.000 -0.056 0.000 1.209 193 F HN -0.043 nan 8.300 nan 0.000 0.462 194 S N 3.449 119.232 115.700 0.139 0.000 2.433 194 S HA 0.796 5.263 4.470 -0.006 0.000 0.310 194 S C -0.691 173.855 174.600 -0.091 0.000 1.097 194 S CA -0.477 57.739 58.200 0.026 0.000 1.103 194 S CB -0.083 63.150 63.200 0.055 0.000 0.992 194 S HN 0.574 nan 8.310 nan 0.000 0.469 195 I N 1.858 122.374 120.570 -0.091 0.000 3.002 195 I HA 0.715 4.882 4.170 -0.006 0.000 0.310 195 I C -0.270 175.765 176.117 -0.138 0.000 1.087 195 I CA -1.348 59.859 61.300 -0.154 0.000 1.017 195 I CB 1.855 39.777 38.000 -0.131 0.000 1.226 195 I HN 0.562 nan 8.210 nan 0.000 0.443 196 E N 0.927 121.039 120.200 -0.146 0.000 2.371 196 E HA 0.132 4.479 4.350 -0.006 0.000 0.257 196 E C -0.851 175.721 176.600 -0.046 0.000 1.134 196 E CA -0.623 55.724 56.400 -0.088 0.000 0.919 196 E CB 0.545 30.198 29.700 -0.079 0.000 1.025 196 E HN 0.579 nan 8.360 nan 0.000 0.438 197 D N 1.391 121.780 120.400 -0.018 0.000 2.482 197 D HA 0.067 4.704 4.640 -0.006 0.000 0.244 197 D C -1.338 174.980 176.300 0.031 0.000 1.242 197 D CA 0.150 54.148 54.000 -0.003 0.000 1.097 197 D CB 0.053 40.861 40.800 0.014 0.000 1.109 197 D HN 0.327 nan 8.370 nan 0.000 0.510 198 V N 3.933 123.863 119.914 0.025 0.000 2.914 198 V HA 0.507 4.623 4.120 -0.006 0.000 0.314 198 V C -1.181 174.952 176.094 0.064 0.000 1.084 198 V CA -1.171 61.181 62.300 0.086 0.000 0.963 198 V CB 1.799 33.695 31.823 0.122 0.000 1.025 198 V HN 0.408 nan 8.190 nan 0.000 0.432 199 W N 7.057 128.334 121.300 -0.040 0.000 2.585 199 W HA 0.435 5.092 4.660 -0.005 0.000 0.337 199 W C 0.479 176.949 176.519 -0.081 0.000 1.226 199 W CA -0.194 57.121 57.345 -0.049 0.000 1.463 199 W CB 0.632 30.058 29.460 -0.057 0.000 1.458 199 W HN 0.638 nan 8.180 nan 0.000 0.458 200 I N 4.654 125.168 120.570 -0.092 0.000 2.934 200 I HA 0.767 4.934 4.170 -0.006 0.000 0.315 200 I C -0.412 175.735 176.117 0.049 0.000 0.997 200 I CA -0.927 60.313 61.300 -0.100 0.000 1.184 200 I CB 1.497 39.294 38.000 -0.338 0.000 1.400 200 I HN 0.162 nan 8.210 nan 0.000 0.549 201 V N 0.247 120.214 119.914 0.088 0.000 3.023 201 V HA 0.910 5.026 4.120 -0.006 0.000 0.294 201 V C -0.499 175.758 176.094 0.272 0.000 1.324 201 V CA 0.281 62.732 62.300 0.251 0.000 0.979 201 V CB 0.729 32.667 31.823 0.191 0.000 1.093 201 V HN 1.972 nan 8.190 nan 0.000 0.434 202 G N 1.129 110.165 108.800 0.394 0.000 2.619 202 G HA2 0.297 4.254 3.960 -0.006 0.000 0.686 202 G HA3 0.297 4.254 3.960 -0.006 0.000 0.686 202 G C 0.460 175.514 174.900 0.257 0.000 1.256 202 G CA -0.085 45.227 45.100 0.354 0.000 0.826 202 G HN 2.771 nan 8.290 nan 0.000 0.619 203 C N -0.234 119.116 119.300 0.083 0.000 3.899 203 C HA -0.061 4.396 4.460 -0.006 0.000 0.297 203 C C 2.051 177.027 174.990 -0.023 0.000 1.371 203 C CA 1.209 60.222 59.018 -0.009 0.000 2.088 203 C CB -2.349 25.369 27.740 -0.037 0.000 1.346 203 C HN 2.669 nan 8.230 nan 0.000 0.658 204 C N -1.521 117.782 119.300 0.005 0.000 5.102 204 C HA -0.203 4.253 4.460 -0.006 0.000 0.236 204 C C 0.213 175.119 174.990 -0.140 0.000 1.316 204 C CA 1.094 60.073 59.018 -0.066 0.000 1.394 204 C CB -2.491 25.180 27.740 -0.116 0.000 1.902 204 C HN 0.923 nan 8.230 nan 0.000 0.644 205 Y N 2.317 122.677 120.300 0.101 0.000 2.299 205 Y HA 0.515 5.061 4.550 -0.006 0.000 0.326 205 Y C 0.502 176.513 175.900 0.184 0.000 1.164 205 Y CA 0.505 58.669 58.100 0.106 0.000 1.234 205 Y CB 0.544 39.048 38.460 0.074 0.000 1.219 205 Y HN 0.476 nan 8.280 nan 0.000 0.497 206 D N 1.580 122.187 120.400 0.344 0.000 2.547 206 D HA 0.251 4.887 4.640 -0.006 0.000 0.231 206 D C -1.844 174.758 176.300 0.502 0.000 1.099 206 D CA -0.632 53.582 54.000 0.357 0.000 0.901 206 D CB 2.167 43.079 40.800 0.186 0.000 1.478 206 D HN 0.334 nan 8.370 nan 0.000 0.471 207 F N 1.659 121.826 119.950 0.362 0.000 2.532 207 F HA 0.321 4.844 4.527 -0.006 0.000 0.365 207 F C -0.207 175.687 175.800 0.157 0.000 1.112 207 F CA -0.768 57.467 58.000 0.392 0.000 1.082 207 F CB -0.148 39.140 39.000 0.480 0.000 1.319 207 F HN 0.363 nan 8.300 nan 0.000 0.457 208 N N 4.875 123.413 118.700 -0.270 0.000 2.671 208 N HA -0.203 4.533 4.740 -0.006 0.000 0.261 208 N C -0.306 175.089 175.510 -0.192 0.000 1.053 208 N CA 1.366 54.231 53.050 -0.309 0.000 0.732 208 N CB -0.569 37.591 38.487 -0.545 0.000 0.887 208 N HN 0.753 nan 8.380 nan 0.000 0.546 209 E N -3.330 116.816 120.200 -0.090 0.000 2.637 209 E HA -0.246 4.100 4.350 -0.006 0.000 0.265 209 E C 0.032 176.535 176.600 -0.162 0.000 1.073 209 E CA 0.958 57.304 56.400 -0.089 0.000 0.778 209 E CB -0.988 28.654 29.700 -0.097 0.000 1.362 209 E HN 0.506 nan 8.360 nan 0.000 0.413 210 M N -1.112 118.374 119.600 -0.191 0.000 2.662 210 M HA 0.437 4.914 4.480 -0.006 0.000 0.310 210 M C 0.702 176.878 176.300 -0.207 0.000 1.204 210 M CA -0.801 54.203 55.300 -0.494 0.000 0.891 210 M CB 0.801 32.732 32.600 -1.115 0.000 1.732 210 M HN 0.031 nan 8.290 nan 0.000 0.467 211 F N -1.701 118.237 119.950 -0.020 0.000 2.571 211 F HA -0.354 4.170 4.527 -0.006 0.000 0.515 211 F C 1.530 177.423 175.800 0.155 0.000 0.532 211 F CA 1.247 59.303 58.000 0.093 0.000 1.158 211 F CB -1.627 37.450 39.000 0.129 0.000 1.848 211 F HN 0.656 nan 8.300 nan 0.000 0.266 212 R N 1.089 121.727 120.500 0.230 0.000 2.136 212 R HA -0.241 4.096 4.340 -0.006 0.000 0.242 212 R C 1.763 178.152 176.300 0.148 0.000 1.131 212 R CA 2.200 58.392 56.100 0.154 0.000 0.937 212 R CB -0.990 29.354 30.300 0.074 0.000 0.863 212 R HN 0.726 nan 8.270 nan 0.000 0.435 213 D N 0.395 120.887 120.400 0.154 0.000 2.392 213 D HA -0.143 4.493 4.640 -0.006 0.000 0.228 213 D C 0.230 176.675 176.300 0.242 0.000 1.003 213 D CA 0.160 54.257 54.000 0.161 0.000 0.917 213 D CB -0.184 40.711 40.800 0.157 0.000 0.890 213 D HN 0.013 nan 8.370 nan 0.000 0.532 214 F N 2.758 122.771 119.950 0.106 0.000 2.443 214 F HA 0.143 4.666 4.527 -0.005 0.000 0.353 214 F C 0.504 176.264 175.800 -0.067 0.000 1.101 214 F CA -1.442 56.583 58.000 0.043 0.000 1.226 214 F CB 1.039 40.090 39.000 0.085 0.000 1.140 214 F HN -0.252 nan 8.300 nan 0.000 0.557 215 D N 2.963 122.920 120.400 -0.739 0.000 2.336 215 D HA 0.035 4.672 4.640 -0.006 0.000 0.229 215 D C -0.256 175.278 176.300 -1.277 0.000 1.061 215 D CA 0.583 54.052 54.000 -0.885 0.000 0.875 215 D CB -0.564 39.756 40.800 -0.800 0.000 0.904 215 D HN 0.584 nan 8.370 nan 0.000 0.525 216 H N -1.543 116.824 119.070 -1.171 0.000 2.946 216 H HA 0.514 5.067 4.556 -0.006 0.000 0.365 216 H C -0.840 174.212 175.328 -0.459 0.000 1.197 216 H CA -1.163 54.425 56.048 -0.767 0.000 1.131 216 H CB 1.971 31.192 29.762 -0.902 0.000 1.849 216 H HN -0.305 nan 8.280 nan 0.000 0.555 217 V N 1.813 121.652 119.914 -0.125 0.000 2.385 217 V HA 0.583 4.700 4.120 -0.006 0.000 0.269 217 V C 0.196 176.277 176.094 -0.023 0.000 1.043 217 V CA -0.210 62.073 62.300 -0.029 0.000 0.906 217 V CB 0.325 32.098 31.823 -0.084 0.000 0.995 217 V HN 0.877 nan 8.190 nan 0.000 0.467 218 A N 5.021 127.873 122.820 0.054 0.000 2.347 218 A HA 0.919 5.236 4.320 -0.006 0.000 0.301 218 A C -0.559 177.021 177.584 -0.007 0.000 1.163 218 A CA -0.666 51.405 52.037 0.056 0.000 0.860 218 A CB 1.581 20.669 19.000 0.147 0.000 1.367 218 A HN 0.527 nan 8.150 nan 0.000 0.461 219 V N 0.739 120.623 119.914 -0.050 0.000 2.567 219 V HA 0.288 4.405 4.120 -0.006 0.000 0.289 219 V C -0.118 175.915 176.094 -0.102 0.000 1.049 219 V CA -0.499 61.759 62.300 -0.070 0.000 0.969 219 V CB 1.277 32.984 31.823 -0.194 0.000 0.995 219 V HN 0.733 nan 8.190 nan 0.000 0.471 220 L N 5.541 126.738 121.223 -0.044 0.000 2.433 220 L HA 0.322 4.659 4.340 -0.006 0.000 0.275 220 L C 0.703 177.455 176.870 -0.197 0.000 1.128 220 L CA 0.574 55.327 54.840 -0.145 0.000 0.875 220 L CB 0.486 42.489 42.059 -0.094 0.000 1.171 220 L HN 0.881 nan 8.230 nan 0.000 0.463 221 S N 2.379 117.963 115.700 -0.193 0.000 2.632 221 S HA 0.275 4.742 4.470 -0.006 0.000 0.267 221 S C 0.695 175.207 174.600 -0.147 0.000 1.276 221 S CA -0.637 57.475 58.200 -0.146 0.000 0.998 221 S CB 0.862 64.007 63.200 -0.091 0.000 0.953 221 S HN 0.661 nan 8.310 nan 0.000 0.547 222 D N 1.013 121.344 120.400 -0.115 0.000 2.219 222 D HA -0.001 4.635 4.640 -0.006 0.000 0.205 222 D C 2.088 178.355 176.300 -0.054 0.000 0.970 222 D CA 1.452 55.388 54.000 -0.106 0.000 0.851 222 D CB -0.605 40.145 40.800 -0.084 0.000 0.943 222 D HN 0.677 nan 8.370 nan 0.000 0.488 223 A N 1.137 123.955 122.820 -0.003 0.000 1.873 223 A HA 0.004 4.320 4.320 -0.006 0.000 0.215 223 A C 2.337 180.042 177.584 0.201 0.000 1.186 223 A CA 1.930 54.014 52.037 0.080 0.000 0.616 223 A CB -0.671 18.373 19.000 0.073 0.000 0.823 223 A HN 0.216 nan 8.150 nan 0.000 0.442 224 A N -0.145 122.819 122.820 0.241 0.000 1.865 224 A HA -0.222 4.095 4.320 -0.006 0.000 0.217 224 A C 2.227 179.889 177.584 0.131 0.000 1.191 224 A CA 1.853 54.070 52.037 0.300 0.000 0.623 224 A CB -0.576 18.529 19.000 0.176 0.000 0.826 224 A HN 0.517 nan 8.150 nan 0.000 0.444 225 R N -0.432 119.952 120.500 -0.194 0.000 2.103 225 R HA -0.195 4.142 4.340 -0.006 0.000 0.242 225 R C 2.456 178.784 176.300 0.046 0.000 1.142 225 R CA 1.923 57.846 56.100 -0.295 0.000 0.960 225 R CB -0.223 29.869 30.300 -0.345 0.000 0.858 225 R HN 0.630 nan 8.270 nan 0.000 0.439 226 K N 1.012 121.413 120.400 0.001 0.000 1.975 226 K HA -0.163 4.153 4.320 -0.006 0.000 0.210 226 K C 1.834 178.409 176.600 -0.043 0.000 1.041 226 K CA 1.342 57.627 56.287 -0.003 0.000 0.942 226 K CB -0.332 32.157 32.500 -0.018 0.000 0.729 226 K HN -0.124 nan 8.250 nan 0.000 0.439 227 K N 0.270 120.588 120.400 -0.137 0.000 2.144 227 K HA -0.161 4.155 4.320 -0.006 0.000 0.209 227 K C 1.331 177.500 176.600 -0.718 0.000 1.047 227 K CA 1.524 57.531 56.287 -0.467 0.000 0.927 227 K CB -0.215 31.880 32.500 -0.674 0.000 0.716 227 K HN 0.278 nan 8.250 nan 0.000 0.454 228 F N 0.692 120.701 119.950 0.098 0.000 2.791 228 F HA 0.232 4.755 4.527 -0.006 0.000 0.308 228 F C 0.348 176.228 175.800 0.134 0.000 1.138 228 F CA -0.662 57.403 58.000 0.109 0.000 1.294 228 F CB 0.310 39.352 39.000 0.070 0.000 0.975 228 F HN -0.107 nan 8.300 nan 0.000 0.512 229 E N 0.769 121.112 120.200 0.237 0.000 2.176 229 E HA 0.247 4.593 4.350 -0.006 0.000 0.267 229 E C 0.518 177.145 176.600 0.045 0.000 0.893 229 E CA -0.683 55.802 56.400 0.141 0.000 0.761 229 E CB 1.523 31.391 29.700 0.280 0.000 1.133 229 E HN -0.092 nan 8.360 nan 0.000 0.409 230 K N 0.679 121.076 120.400 -0.005 0.000 2.853 230 K HA -0.224 4.093 4.320 -0.006 0.000 0.265 230 K C 0.291 176.889 176.600 -0.002 0.000 1.010 230 K CA 1.415 57.696 56.287 -0.011 0.000 0.791 230 K CB -2.074 30.424 32.500 -0.003 0.000 1.220 230 K HN 0.554 nan 8.250 nan 0.000 0.451 231 V N 0.000 119.915 119.914 0.002 0.000 2.409 231 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 231 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 231 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556