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 1mou_1_A DATA FIRST_RESID 5 DATA SEQUENCE GGVIATQMTY KVYMSGTVNG HYFEVEGDGK GRPYEGEQTV KLTVTKGGPL DATA SEQUENCE PFAWDILSPQ CXXXSIPFTK YPEDIPDYVK QSFPEGFTWE RIMNFEDGAV DATA SEQUENCE CTVSNDSSIQ GNCFTYHVKF SGLNFPPNGP VMQKKTQGWE PHSERLFARG DATA SEQUENCE GMLIGNNFMA LKLEGGGHYL CEFKTTYKAK KPVKMPGYHY VDRKLDVTNH DATA SEQUENCE NKDYTSVEQC EISIARKPVV A 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 5 G C 0.000 174.862 174.900 -0.064 0.000 0.946 5 G CA 0.000 44.946 45.100 -0.257 0.000 0.502 6 G N -1.936 106.889 108.800 0.042 0.000 2.453 6 G HA2 0.376 4.335 3.960 -0.001 0.000 0.184 6 G HA3 0.376 4.335 3.960 -0.001 0.000 0.184 6 G C 0.728 175.650 174.900 0.038 0.000 1.342 6 G CA 1.256 46.370 45.100 0.023 0.000 0.771 6 G HN 1.114 nan 8.290 nan 0.000 0.956 7 V N 0.893 120.847 119.914 0.066 0.000 3.572 7 V HA 0.447 4.567 4.120 -0.001 0.000 0.260 7 V C 0.330 176.430 176.094 0.011 0.000 1.324 7 V CA 0.288 62.617 62.300 0.048 0.000 1.068 7 V CB 0.595 32.468 31.823 0.084 0.000 0.837 7 V HN 0.172 nan 8.190 nan 0.000 0.450 8 I N 1.391 121.994 120.570 0.055 0.000 2.382 8 I HA 0.628 4.798 4.170 -0.001 0.000 0.286 8 I C 0.525 176.719 176.117 0.128 0.000 1.002 8 I CA -0.526 60.774 61.300 -0.000 0.000 1.135 8 I CB 1.521 39.502 38.000 -0.030 0.000 1.288 8 I HN 0.132 nan 8.210 nan 0.000 0.448 9 A N 4.283 127.121 122.820 0.030 0.000 2.429 9 A HA 0.174 4.494 4.320 -0.001 0.000 0.242 9 A C 1.286 178.980 177.584 0.183 0.000 1.088 9 A CA 0.073 52.155 52.037 0.076 0.000 0.784 9 A CB 0.105 19.113 19.000 0.013 0.000 1.038 9 A HN 0.786 nan 8.150 nan 0.000 0.501 10 T N -0.030 114.619 114.554 0.159 0.000 2.962 10 T HA -0.001 4.348 4.350 -0.001 0.000 0.270 10 T C 0.673 175.481 174.700 0.179 0.000 1.088 10 T CA 1.962 64.188 62.100 0.209 0.000 1.127 10 T CB -0.142 68.783 68.868 0.095 0.000 0.883 10 T HN 0.641 nan 8.240 nan 0.000 0.493 11 Q N 0.458 120.335 119.800 0.129 0.000 2.292 11 Q HA 0.514 4.854 4.340 -0.001 0.000 0.270 11 Q C -1.211 174.864 176.000 0.125 0.000 1.024 11 Q CA -0.452 55.435 55.803 0.140 0.000 0.768 11 Q CB 0.936 29.736 28.738 0.103 0.000 1.250 11 Q HN 0.014 nan 8.270 nan 0.000 0.447 12 M N 1.494 121.225 119.600 0.219 0.000 2.691 12 M HA 0.632 5.112 4.480 -0.001 0.000 0.293 12 M C -0.365 176.138 176.300 0.337 0.000 1.259 12 M CA -0.666 54.764 55.300 0.216 0.000 0.827 12 M CB 1.924 34.635 32.600 0.185 0.000 1.753 12 M HN 0.825 nan 8.290 nan 0.000 0.465 13 T N -1.076 113.632 114.554 0.257 0.000 2.887 13 T HA 0.898 5.247 4.350 -0.001 0.000 0.292 13 T C -1.243 173.641 174.700 0.307 0.000 1.087 13 T CA -0.589 61.620 62.100 0.183 0.000 1.009 13 T CB 2.353 71.242 68.868 0.034 0.000 1.203 13 T HN 0.732 nan 8.240 nan 0.000 0.518 14 Y N -1.956 118.392 120.300 0.081 0.000 2.641 14 Y HA 0.770 5.320 4.550 -0.001 0.000 0.333 14 Y C -1.626 174.233 175.900 -0.069 0.000 1.174 14 Y CA -1.357 56.750 58.100 0.011 0.000 1.057 14 Y CB 1.252 39.735 38.460 0.038 0.000 1.322 14 Y HN 0.785 nan 8.280 nan 0.000 0.457 15 K N 1.993 122.430 120.400 0.061 0.000 2.316 15 K HA 0.765 5.085 4.320 -0.001 0.000 0.251 15 K C -1.674 174.874 176.600 -0.087 0.000 0.934 15 K CA -1.220 55.009 56.287 -0.097 0.000 0.802 15 K CB 2.979 35.372 32.500 -0.179 0.000 1.171 15 K HN 0.566 nan 8.250 nan 0.000 0.426 16 V N 3.277 123.097 119.914 -0.157 0.000 2.448 16 V HA 0.345 4.464 4.120 -0.001 0.000 0.295 16 V C -1.331 174.578 176.094 -0.308 0.000 1.025 16 V CA -0.828 61.457 62.300 -0.025 0.000 0.859 16 V CB 0.859 32.818 31.823 0.226 0.000 0.988 16 V HN 0.641 nan 8.190 nan 0.000 0.431 17 Y N 4.883 125.206 120.300 0.038 0.000 2.447 17 Y HA 0.649 5.198 4.550 -0.001 0.000 0.325 17 Y C 0.064 176.018 175.900 0.089 0.000 0.976 17 Y CA -0.375 57.743 58.100 0.030 0.000 1.280 17 Y CB 1.764 40.177 38.460 -0.078 0.000 1.104 17 Y HN 0.604 nan 8.280 nan 0.000 0.486 18 M N 3.177 122.924 119.600 0.246 0.000 2.456 18 M HA 0.693 5.173 4.480 -0.001 0.000 0.324 18 M C -1.048 175.328 176.300 0.126 0.000 1.124 18 M CA -0.289 55.139 55.300 0.212 0.000 0.959 18 M CB 1.651 34.409 32.600 0.264 0.000 1.692 18 M HN 0.528 nan 8.290 nan 0.000 0.444 19 S N 2.754 118.449 115.700 -0.009 0.000 2.569 19 S HA 1.024 5.493 4.470 -0.001 0.000 0.280 19 S C -0.780 173.548 174.600 -0.453 0.000 1.111 19 S CA 0.150 58.179 58.200 -0.285 0.000 0.887 19 S CB 2.054 65.228 63.200 -0.044 0.000 1.095 19 S HN 1.180 nan 8.310 nan 0.000 0.476 20 G N 1.050 109.282 108.800 -0.948 0.000 2.321 20 G HA2 0.525 4.485 3.960 -0.001 0.000 0.296 20 G HA3 0.525 4.485 3.960 -0.001 0.000 0.296 20 G C -1.002 173.625 174.900 -0.455 0.000 1.287 20 G CA 0.094 44.872 45.100 -0.536 0.000 0.846 20 G HN 1.427 nan 8.290 nan 0.000 0.508 21 T N -2.936 111.693 114.554 0.125 0.000 2.900 21 T HA 0.728 5.078 4.350 -0.001 0.000 0.303 21 T C -1.380 173.565 174.700 0.409 0.000 1.142 21 T CA -0.790 61.495 62.100 0.307 0.000 1.007 21 T CB 2.040 71.055 68.868 0.245 0.000 1.156 21 T HN 1.259 nan 8.240 nan 0.000 0.490 22 V N 2.639 122.763 119.914 0.351 0.000 2.524 22 V HA 0.449 4.569 4.120 -0.001 0.000 0.297 22 V C -0.182 176.038 176.094 0.211 0.000 1.035 22 V CA -0.973 61.416 62.300 0.149 0.000 0.867 22 V CB 1.021 32.503 31.823 -0.568 0.000 1.004 22 V HN 1.071 nan 8.190 nan 0.000 0.426 23 N N 3.883 122.719 118.700 0.227 0.000 2.721 23 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 23 N C 1.209 176.839 175.510 0.201 0.000 1.072 23 N CA 2.019 55.190 53.050 0.202 0.000 0.710 23 N CB -0.972 37.635 38.487 0.199 0.000 0.993 23 N HN 1.536 nan 8.380 nan 0.000 0.547 24 G N -1.654 107.269 108.800 0.205 0.000 2.199 24 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.254 24 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.254 24 G C -0.077 174.972 174.900 0.249 0.000 0.982 24 G CA 0.555 45.770 45.100 0.192 0.000 0.632 24 G HN 0.860 nan 8.290 nan 0.000 0.529 25 H N -0.027 119.188 119.070 0.241 0.000 2.864 25 H HA 0.550 5.105 4.556 -0.001 0.000 0.281 25 H C 0.187 175.753 175.328 0.397 0.000 1.093 25 H CA -0.662 55.568 56.048 0.303 0.000 1.453 25 H CB 0.051 30.014 29.762 0.335 0.000 1.462 25 H HN 0.287 nan 8.280 nan 0.000 0.480 26 Y N 6.550 126.826 120.300 -0.041 0.000 2.326 26 Y HA 0.316 4.866 4.550 -0.001 0.000 0.333 26 Y C -1.030 174.983 175.900 0.188 0.000 1.240 26 Y CA -0.384 57.735 58.100 0.032 0.000 1.365 26 Y CB 0.289 38.716 38.460 -0.054 0.000 1.289 26 Y HN 0.631 nan 8.280 nan 0.000 0.548 27 F N 0.853 120.367 119.950 -0.726 0.000 2.741 27 F HA 0.668 5.195 4.527 -0.001 0.000 0.311 27 F C -2.010 173.472 175.800 -0.530 0.000 1.149 27 F CA -1.290 56.483 58.000 -0.378 0.000 0.930 27 F CB 1.318 40.351 39.000 0.055 0.000 1.312 27 F HN 0.439 nan 8.300 nan 0.000 0.450 28 E N 1.276 121.509 120.200 0.056 0.000 2.314 28 E HA 0.723 5.072 4.350 -0.001 0.000 0.272 28 E C -1.802 174.978 176.600 0.301 0.000 0.884 28 E CA -1.169 55.276 56.400 0.075 0.000 0.753 28 E CB 3.285 33.021 29.700 0.060 0.000 1.213 28 E HN 0.563 nan 8.360 nan 0.000 0.432 29 V N 2.103 122.199 119.914 0.303 0.000 2.841 29 V HA 0.388 4.507 4.120 -0.001 0.000 0.310 29 V C -0.890 175.328 176.094 0.207 0.000 1.090 29 V CA -0.752 61.721 62.300 0.289 0.000 0.930 29 V CB 2.257 34.314 31.823 0.389 0.000 1.014 29 V HN 0.636 nan 8.190 nan 0.000 0.425 30 E N 1.579 121.860 120.200 0.136 0.000 2.293 30 E HA 0.747 5.096 4.350 -0.001 0.000 0.270 30 E C -0.390 176.206 176.600 -0.006 0.000 0.879 30 E CA -0.681 55.728 56.400 0.015 0.000 0.756 30 E CB 2.816 32.526 29.700 0.018 0.000 1.208 30 E HN 0.879 nan 8.360 nan 0.000 0.428 31 G N 1.489 110.240 108.800 -0.081 0.000 2.660 31 G HA2 0.457 4.417 3.960 -0.001 0.000 0.294 31 G HA3 0.457 4.417 3.960 -0.001 0.000 0.294 31 G C -1.415 173.410 174.900 -0.126 0.000 1.369 31 G CA -0.521 44.556 45.100 -0.039 0.000 0.912 31 G HN 0.384 nan 8.290 nan 0.000 0.479 32 D N 0.006 120.316 120.400 -0.151 0.000 2.593 32 D HA 0.559 5.199 4.640 -0.001 0.000 0.251 32 D C 0.035 176.100 176.300 -0.391 0.000 1.140 32 D CA -0.061 53.797 54.000 -0.237 0.000 0.855 32 D CB 2.121 42.827 40.800 -0.156 0.000 1.267 32 D HN 0.634 nan 8.370 nan 0.000 0.532 33 G N 1.006 109.326 108.800 -0.801 0.000 2.714 33 G HA2 0.782 4.742 3.960 -0.001 0.000 0.292 33 G HA3 0.782 4.742 3.960 -0.001 0.000 0.292 33 G C -0.958 173.490 174.900 -0.753 0.000 1.308 33 G CA -0.759 43.659 45.100 -1.137 0.000 0.964 33 G HN 0.436 nan 8.290 nan 0.000 0.484 34 K N -1.458 118.696 120.400 -0.409 0.000 2.607 34 K HA 0.812 5.132 4.320 -0.001 0.000 0.287 34 K C -0.565 176.047 176.600 0.020 0.000 0.996 34 K CA -0.673 55.574 56.287 -0.066 0.000 0.876 34 K CB 1.841 34.322 32.500 -0.030 0.000 1.496 34 K HN 1.672 nan 8.250 nan 0.000 0.415 35 G N 0.661 109.623 108.800 0.271 0.000 2.320 35 G HA2 0.292 4.251 3.960 -0.001 0.000 0.296 35 G HA3 0.292 4.251 3.960 -0.001 0.000 0.296 35 G C -1.838 173.396 174.900 0.557 0.000 1.306 35 G CA -1.196 44.120 45.100 0.359 0.000 0.836 35 G HN 0.442 nan 8.290 nan 0.000 0.517 36 R N 1.623 122.389 120.500 0.444 0.000 2.332 36 R HA 0.306 4.646 4.340 -0.001 0.000 0.306 36 R C -1.634 174.813 176.300 0.246 0.000 1.117 36 R CA -1.725 54.556 56.100 0.302 0.000 1.108 36 R CB 2.188 32.617 30.300 0.216 0.000 1.126 36 R HN 0.317 nan 8.270 nan 0.000 0.548 37 P HA -0.231 nan 4.420 nan 0.000 0.216 37 P C 0.458 177.575 177.300 -0.305 0.000 1.154 37 P CA 1.666 64.523 63.100 -0.405 0.000 0.865 37 P CB 0.114 31.329 31.700 -0.808 0.000 0.789 38 Y N -0.214 120.097 120.300 0.017 0.000 2.546 38 Y HA 0.025 4.575 4.550 -0.001 0.000 0.287 38 Y C 2.248 178.184 175.900 0.060 0.000 1.158 38 Y CA 0.497 58.620 58.100 0.039 0.000 1.307 38 Y CB -0.374 38.101 38.460 0.025 0.000 1.036 38 Y HN -0.025 nan 8.280 nan 0.000 0.532 39 E N -0.836 119.472 120.200 0.180 0.000 2.476 39 E HA 0.167 4.516 4.350 -0.001 0.000 0.199 39 E C 1.702 178.372 176.600 0.118 0.000 1.021 39 E CA 0.612 57.097 56.400 0.142 0.000 0.907 39 E CB 0.357 30.141 29.700 0.139 0.000 0.974 39 E HN 0.384 nan 8.360 nan 0.000 0.489 40 G N 2.290 111.167 108.800 0.128 0.000 2.179 40 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.257 40 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.257 40 G C -0.104 174.883 174.900 0.145 0.000 1.010 40 G CA 0.602 45.777 45.100 0.125 0.000 0.736 40 G HN 0.299 nan 8.290 nan 0.000 0.513 41 E N -0.294 120.016 120.200 0.184 0.000 2.191 41 E HA 0.662 5.012 4.350 -0.001 0.000 0.278 41 E C 0.047 176.759 176.600 0.187 0.000 0.972 41 E CA -0.457 56.035 56.400 0.154 0.000 0.804 41 E CB 1.495 31.274 29.700 0.131 0.000 1.110 41 E HN 0.340 nan 8.360 nan 0.000 0.394 42 Q N 1.315 121.176 119.800 0.102 0.000 2.426 42 Q HA 0.342 4.681 4.340 -0.001 0.000 0.278 42 Q C -1.776 174.241 176.000 0.029 0.000 1.007 42 Q CA -0.435 55.379 55.803 0.019 0.000 0.850 42 Q CB 2.666 31.370 28.738 -0.057 0.000 1.427 42 Q HN 0.530 nan 8.270 nan 0.000 0.391 43 T N 1.064 115.620 114.554 0.004 0.000 2.916 43 T HA 0.725 5.074 4.350 -0.001 0.000 0.305 43 T C -2.057 172.624 174.700 -0.031 0.000 1.119 43 T CA -0.432 61.677 62.100 0.015 0.000 1.008 43 T CB 1.762 70.633 68.868 0.006 0.000 1.129 43 T HN 0.363 nan 8.240 nan 0.000 0.480 44 V N 3.944 123.865 119.914 0.012 0.000 3.012 44 V HA 0.719 4.838 4.120 -0.001 0.000 0.307 44 V C -1.741 174.354 176.094 0.003 0.000 1.166 44 V CA -0.776 61.504 62.300 -0.034 0.000 0.974 44 V CB 2.353 34.243 31.823 0.112 0.000 1.040 44 V HN 0.939 nan 8.190 nan 0.000 0.428 45 K N 6.052 126.427 120.400 -0.041 0.000 2.413 45 K HA 0.641 4.961 4.320 -0.001 0.000 0.257 45 K C -1.549 175.040 176.600 -0.020 0.000 0.946 45 K CA -0.712 55.553 56.287 -0.037 0.000 0.823 45 K CB 1.752 34.213 32.500 -0.066 0.000 1.109 45 K HN 0.358 nan 8.250 nan 0.000 0.427 46 L N 1.770 122.981 121.223 -0.019 0.000 2.334 46 L HA 0.560 4.899 4.340 -0.001 0.000 0.272 46 L C 0.174 177.004 176.870 -0.067 0.000 1.020 46 L CA -0.507 54.340 54.840 0.012 0.000 0.812 46 L CB 1.529 43.668 42.059 0.133 0.000 1.264 46 L HN 0.603 nan 8.230 nan 0.000 0.439 47 T N 0.912 115.464 114.554 -0.003 0.000 2.928 47 T HA 0.369 4.718 4.350 -0.001 0.000 0.296 47 T C -0.252 174.479 174.700 0.051 0.000 1.000 47 T CA -0.377 61.715 62.100 -0.014 0.000 0.989 47 T CB 2.050 70.917 68.868 -0.002 0.000 1.005 47 T HN 0.194 nan 8.240 nan 0.000 0.442 48 V N 4.674 124.608 119.914 0.034 0.000 2.364 48 V HA 0.101 4.221 4.120 -0.001 0.000 0.252 48 V C 1.899 178.051 176.094 0.096 0.000 1.075 48 V CA 0.289 62.649 62.300 0.099 0.000 1.033 48 V CB -0.186 31.674 31.823 0.061 0.000 1.116 48 V HN 1.166 nan 8.190 nan 0.000 0.488 49 T N 1.281 115.911 114.554 0.125 0.000 3.055 49 T HA 0.064 4.414 4.350 -0.001 0.000 0.265 49 T C 0.586 175.359 174.700 0.122 0.000 1.111 49 T CA 0.405 62.572 62.100 0.113 0.000 1.118 49 T CB 0.300 69.243 68.868 0.125 0.000 0.909 49 T HN 0.502 nan 8.240 nan 0.000 0.501 50 K N -0.726 119.763 120.400 0.148 0.000 2.543 50 K HA 0.474 4.794 4.320 -0.001 0.000 0.255 50 K C 0.301 177.012 176.600 0.184 0.000 0.934 50 K CA -0.048 56.332 56.287 0.154 0.000 0.810 50 K CB 1.243 33.844 32.500 0.170 0.000 1.315 50 K HN 0.151 nan 8.250 nan 0.000 0.433 51 G N 1.507 110.418 108.800 0.185 0.000 2.176 51 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.253 51 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.253 51 G C 0.280 175.357 174.900 0.295 0.000 0.979 51 G CA -0.040 45.204 45.100 0.241 0.000 0.641 51 G HN 0.883 nan 8.290 nan 0.000 0.530 52 G N 0.382 109.283 108.800 0.168 0.000 2.476 52 G HA2 0.685 4.645 3.960 -0.001 0.000 0.286 52 G HA3 0.685 4.645 3.960 -0.001 0.000 0.286 52 G C -1.161 173.779 174.900 0.067 0.000 1.177 52 G CA -0.325 44.827 45.100 0.086 0.000 0.870 52 G HN 0.354 nan 8.290 nan 0.000 0.528 53 P HA 0.216 nan 4.420 nan 0.000 0.275 53 P C -0.200 177.017 177.300 -0.139 0.000 1.227 53 P CA -0.338 62.731 63.100 -0.052 0.000 0.781 53 P CB 1.213 32.881 31.700 -0.052 0.000 0.906 54 L N 4.939 125.992 121.223 -0.284 0.000 2.410 54 L HA 0.123 4.463 4.340 -0.001 0.000 0.273 54 L C -1.008 175.467 176.870 -0.659 0.000 1.152 54 L CA -1.365 53.089 54.840 -0.644 0.000 0.855 54 L CB 0.352 41.765 42.059 -1.076 0.000 1.129 54 L HN 0.317 nan 8.230 nan 0.000 0.463 55 P HA 0.036 nan 4.420 nan 0.000 0.255 55 P C -0.701 176.452 177.300 -0.246 0.000 1.357 55 P CA 0.274 63.159 63.100 -0.357 0.000 0.839 55 P CB -0.200 31.339 31.700 -0.268 0.000 1.356 56 F N -2.304 117.476 119.950 -0.283 0.000 2.626 56 F HA 0.790 5.316 4.527 -0.001 0.000 0.311 56 F C -0.538 175.067 175.800 -0.324 0.000 1.088 56 F CA -2.507 55.299 58.000 -0.323 0.000 0.949 56 F CB 0.392 39.154 39.000 -0.397 0.000 1.322 56 F HN -0.193 nan 8.300 nan 0.000 0.461 57 A N 2.890 125.647 122.820 -0.105 0.000 2.546 57 A HA -0.011 4.309 4.320 -0.001 0.000 0.243 57 A C 0.777 178.301 177.584 -0.100 0.000 1.063 57 A CA -0.013 51.909 52.037 -0.192 0.000 0.757 57 A CB -0.300 18.566 19.000 -0.222 0.000 0.991 57 A HN 1.112 nan 8.150 nan 0.000 0.503 58 W N 2.702 123.783 121.300 -0.365 0.000 2.392 58 W HA -0.144 4.516 4.660 -0.001 0.000 0.279 58 W C 0.303 176.786 176.519 -0.061 0.000 1.225 58 W CA 1.744 58.948 57.345 -0.235 0.000 1.233 58 W CB -0.090 29.205 29.460 -0.276 0.000 1.122 58 W HN 0.840 nan 8.180 nan 0.000 0.561 59 D N 1.455 121.774 120.400 -0.134 0.000 2.228 59 D HA -0.243 4.397 4.640 -0.001 0.000 0.203 59 D C 2.013 178.397 176.300 0.140 0.000 0.988 59 D CA 2.132 56.091 54.000 -0.069 0.000 0.864 59 D CB -0.594 40.022 40.800 -0.306 0.000 0.928 59 D HN 0.509 nan 8.370 nan 0.000 0.469 60 I N -2.550 118.043 120.570 0.039 0.000 2.830 60 I HA -0.070 4.100 4.170 -0.001 0.000 0.263 60 I C 1.748 177.910 176.117 0.076 0.000 1.230 60 I CA 0.781 62.259 61.300 0.297 0.000 1.480 60 I CB -0.171 37.936 38.000 0.178 0.000 1.095 60 I HN -0.100 nan 8.210 nan 0.000 0.455 61 L N 0.963 121.945 121.223 -0.401 0.000 2.556 61 L HA 0.081 4.421 4.340 -0.001 0.000 0.226 61 L C 2.759 179.344 176.870 -0.474 0.000 1.089 61 L CA 0.726 55.186 54.840 -0.633 0.000 0.864 61 L CB -0.229 41.154 42.059 -1.128 0.000 1.067 61 L HN 0.334 nan 8.230 nan 0.000 0.477 62 S N 0.832 116.284 115.700 -0.413 0.000 2.370 62 S HA -0.092 4.378 4.470 -0.001 0.000 0.226 62 S C -0.663 174.006 174.600 0.115 0.000 1.033 62 S CA 0.971 59.172 58.200 0.002 0.000 1.011 62 S CB -1.761 61.619 63.200 0.299 0.000 0.852 62 S HN 0.236 nan 8.310 nan 0.000 0.457 63 P HA 0.119 nan 4.420 nan 0.000 0.245 63 P C 0.902 178.267 177.300 0.108 0.000 1.212 63 P CA 0.587 63.704 63.100 0.028 0.000 0.774 63 P CB -0.013 31.639 31.700 -0.081 0.000 0.999 64 Q N -1.764 118.144 119.800 0.180 0.000 2.408 64 Q HA 0.070 4.410 4.340 -0.001 0.000 0.205 64 Q C 0.835 177.019 176.000 0.307 0.000 0.919 64 Q CA 0.310 56.317 55.803 0.340 0.000 0.932 64 Q CB -0.889 28.060 28.738 0.352 0.000 1.058 64 Q HN 0.258 nan 8.270 nan 0.000 0.517 70 I N 1.486 122.059 120.570 0.006 0.000 2.335 70 I HA -0.003 4.167 4.170 -0.001 0.000 0.251 70 I C -0.924 175.176 176.117 -0.027 0.000 1.129 70 I CA 0.687 61.981 61.300 -0.009 0.000 1.402 70 I CB -2.644 35.314 38.000 -0.071 0.000 1.069 70 I HN 0.368 nan 8.210 nan 0.000 0.424 71 P HA -0.157 nan 4.420 nan 0.000 0.221 71 P C 0.727 177.846 177.300 -0.302 0.000 1.145 71 P CA 1.119 64.053 63.100 -0.277 0.000 0.795 71 P CB -0.211 31.042 31.700 -0.746 0.000 0.775 72 F N -0.200 119.691 119.950 -0.098 0.000 2.660 72 F HA 0.217 4.743 4.527 -0.001 0.000 0.342 72 F C 0.474 176.262 175.800 -0.020 0.000 1.195 72 F CA 0.155 58.137 58.000 -0.031 0.000 1.300 72 F CB -0.754 38.267 39.000 0.036 0.000 1.616 72 F HN -0.314 nan 8.300 nan 0.000 0.592 73 T N 0.478 115.076 114.554 0.073 0.000 2.841 73 T HA 0.192 4.541 4.350 -0.001 0.000 0.285 73 T C -0.379 174.380 174.700 0.098 0.000 0.991 73 T CA -0.979 61.171 62.100 0.083 0.000 0.966 73 T CB 1.723 70.663 68.868 0.120 0.000 0.962 73 T HN 0.168 nan 8.240 nan 0.000 0.438 74 K N 3.360 123.783 120.400 0.038 0.000 2.315 74 K HA 0.223 4.542 4.320 -0.001 0.000 0.291 74 K C -1.258 175.337 176.600 -0.008 0.000 1.074 74 K CA -0.201 56.118 56.287 0.053 0.000 0.936 74 K CB 0.183 32.705 32.500 0.036 0.000 1.049 74 K HN 0.546 nan 8.250 nan 0.000 0.471 75 Y N 4.821 125.131 120.300 0.016 0.000 2.331 75 Y HA 0.281 4.831 4.550 -0.001 0.000 0.338 75 Y C -1.823 174.091 175.900 0.023 0.000 0.992 75 Y CA -2.112 55.992 58.100 0.007 0.000 1.121 75 Y CB 1.324 39.772 38.460 -0.020 0.000 1.184 75 Y HN 0.637 nan 8.280 nan 0.000 0.469 76 P HA 0.062 nan 4.420 nan 0.000 0.270 76 P C 0.326 177.690 177.300 0.106 0.000 1.223 76 P CA -0.078 63.070 63.100 0.080 0.000 0.785 76 P CB 0.825 32.548 31.700 0.039 0.000 0.923 77 E N 0.916 121.161 120.200 0.074 0.000 2.153 77 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 77 E C 0.846 177.474 176.600 0.047 0.000 0.988 77 E CA 1.284 57.720 56.400 0.060 0.000 0.811 77 E CB -0.238 29.485 29.700 0.038 0.000 0.746 77 E HN 0.604 nan 8.360 nan 0.000 0.466 78 D N 0.450 120.875 120.400 0.042 0.000 2.336 78 D HA -0.036 4.604 4.640 -0.001 0.000 0.229 78 D C 0.425 176.742 176.300 0.029 0.000 1.061 78 D CA 0.259 54.278 54.000 0.031 0.000 0.875 78 D CB -0.141 40.676 40.800 0.028 0.000 0.904 78 D HN 0.153 nan 8.370 nan 0.000 0.525 79 I N 1.974 122.573 120.570 0.048 0.000 2.448 79 I HA 0.205 4.374 4.170 -0.001 0.000 0.281 79 I C -2.397 173.733 176.117 0.023 0.000 1.027 79 I CA -2.406 58.912 61.300 0.031 0.000 1.111 79 I CB 2.104 40.136 38.000 0.055 0.000 1.236 79 I HN -0.319 nan 8.210 nan 0.000 0.452 80 P HA -0.079 nan 4.420 nan 0.000 0.262 80 P C -0.659 176.446 177.300 -0.326 0.000 1.182 80 P CA 0.120 63.145 63.100 -0.124 0.000 0.761 80 P CB 0.921 32.575 31.700 -0.076 0.000 0.795 81 D N 2.776 122.912 120.400 -0.441 0.000 2.468 81 D HA -0.001 4.638 4.640 -0.001 0.000 0.218 81 D C 1.067 177.088 176.300 -0.466 0.000 1.155 81 D CA -0.542 52.959 54.000 -0.832 0.000 0.924 81 D CB -0.160 40.284 40.800 -0.594 0.000 1.029 81 D HN 0.305 nan 8.370 nan 0.000 0.515 82 Y N 3.384 123.373 120.300 -0.518 0.000 2.069 82 Y HA -0.337 4.212 4.550 -0.001 0.000 0.278 82 Y C 1.864 177.544 175.900 -0.366 0.000 1.175 82 Y CA 1.869 59.763 58.100 -0.344 0.000 1.134 82 Y CB -0.131 38.157 38.460 -0.286 0.000 0.965 82 Y HN 0.259 nan 8.280 nan 0.000 0.498 83 V N 0.620 120.334 119.914 -0.334 0.000 2.295 83 V HA -0.316 3.804 4.120 -0.001 0.000 0.246 83 V C 2.279 178.229 176.094 -0.240 0.000 1.049 83 V CA 2.363 64.345 62.300 -0.529 0.000 1.024 83 V CB -0.585 30.835 31.823 -0.670 0.000 0.648 83 V HN 0.364 nan 8.190 nan 0.000 0.447 84 K N -0.285 120.008 120.400 -0.177 0.000 2.097 84 K HA -0.213 4.106 4.320 -0.001 0.000 0.206 84 K C 2.196 178.836 176.600 0.067 0.000 1.049 84 K CA 1.531 57.817 56.287 -0.001 0.000 0.933 84 K CB -0.213 32.221 32.500 -0.109 0.000 0.717 84 K HN 0.576 nan 8.250 nan 0.000 0.442 85 Q N 0.286 120.029 119.800 -0.096 0.000 2.224 85 Q HA -0.106 4.233 4.340 -0.001 0.000 0.203 85 Q C 2.135 178.068 176.000 -0.112 0.000 0.970 85 Q CA 1.490 57.236 55.803 -0.096 0.000 0.865 85 Q CB -0.078 28.557 28.738 -0.170 0.000 0.922 85 Q HN 0.341 nan 8.270 nan 0.000 0.445 86 S N 0.005 115.576 115.700 -0.215 0.000 2.419 86 S HA -0.100 4.369 4.470 -0.001 0.000 0.233 86 S C 0.565 175.023 174.600 -0.236 0.000 1.016 86 S CA 0.247 58.270 58.200 -0.294 0.000 0.974 86 S CB -0.311 62.635 63.200 -0.423 0.000 0.786 86 S HN 0.121 nan 8.310 nan 0.000 0.492 87 F N 2.844 122.818 119.950 0.041 0.000 2.403 87 F HA 0.360 4.886 4.527 -0.001 0.000 0.320 87 F C -0.784 175.049 175.800 0.056 0.000 1.176 87 F CA -2.074 55.988 58.000 0.103 0.000 1.206 87 F CB 0.238 39.346 39.000 0.180 0.000 1.235 87 F HN -0.066 nan 8.300 nan 0.000 0.565 88 P HA -0.105 nan 4.420 nan 0.000 0.226 88 P C 0.701 178.117 177.300 0.194 0.000 1.153 88 P CA 1.127 64.419 63.100 0.319 0.000 0.777 88 P CB 0.226 32.039 31.700 0.189 0.000 0.794 89 E N 0.521 120.748 120.200 0.044 0.000 2.097 89 E HA 0.027 4.376 4.350 -0.001 0.000 0.196 89 E C 1.493 178.020 176.600 -0.122 0.000 1.000 89 E CA 1.650 58.035 56.400 -0.026 0.000 0.804 89 E CB -0.949 28.720 29.700 -0.052 0.000 0.740 89 E HN 0.406 nan 8.360 nan 0.000 0.454 90 G N -0.909 107.637 108.800 -0.424 0.000 2.582 90 G HA2 0.064 4.023 3.960 -0.001 0.000 0.222 90 G HA3 0.064 4.023 3.960 -0.001 0.000 0.222 90 G C -0.560 174.197 174.900 -0.239 0.000 1.311 90 G CA -0.494 44.186 45.100 -0.700 0.000 0.915 90 G HN 0.501 nan 8.290 nan 0.000 0.528 91 F N -2.333 117.438 119.950 -0.300 0.000 2.817 91 F HA 0.889 5.416 4.527 -0.001 0.000 0.317 91 F C -0.150 175.677 175.800 0.045 0.000 1.168 91 F CA -0.097 57.852 58.000 -0.085 0.000 0.911 91 F CB 1.142 40.126 39.000 -0.026 0.000 1.337 91 F HN 1.546 nan 8.300 nan 0.000 0.464 92 T N -1.226 113.312 114.554 -0.026 0.000 2.916 92 T HA 0.788 5.138 4.350 -0.001 0.000 0.292 92 T C -1.583 173.215 174.700 0.164 0.000 1.064 92 T CA -0.590 61.407 62.100 -0.173 0.000 1.011 92 T CB 2.368 71.172 68.868 -0.105 0.000 1.152 92 T HN 1.396 nan 8.240 nan 0.000 0.510 93 W N -0.067 121.201 121.300 -0.054 0.000 3.127 93 W HA 0.745 5.405 4.660 -0.001 0.000 0.330 93 W C -1.600 174.838 176.519 -0.134 0.000 1.187 93 W CA -0.941 56.371 57.345 -0.054 0.000 1.198 93 W CB 1.008 30.473 29.460 0.009 0.000 1.408 93 W HN 0.764 nan 8.180 nan 0.000 0.529 94 E N 2.454 122.757 120.200 0.171 0.000 2.222 94 E HA 0.514 4.864 4.350 -0.001 0.000 0.267 94 E C -1.070 175.569 176.600 0.065 0.000 0.884 94 E CA -1.017 55.416 56.400 0.055 0.000 0.764 94 E CB 3.420 33.096 29.700 -0.040 0.000 1.169 94 E HN 0.393 nan 8.360 nan 0.000 0.413 95 R N 3.360 123.898 120.500 0.064 0.000 2.686 95 R HA 0.537 4.876 4.340 -0.001 0.000 0.283 95 R C -1.452 174.740 176.300 -0.181 0.000 0.978 95 R CA -0.515 55.540 56.100 -0.075 0.000 0.897 95 R CB 1.141 31.426 30.300 -0.024 0.000 1.192 95 R HN 0.530 nan 8.270 nan 0.000 0.457 96 I N 4.841 125.262 120.570 -0.248 0.000 2.406 96 I HA 0.365 4.534 4.170 -0.001 0.000 0.290 96 I C -0.496 175.407 176.117 -0.357 0.000 0.999 96 I CA -0.797 60.354 61.300 -0.249 0.000 1.124 96 I CB 2.107 40.000 38.000 -0.177 0.000 1.289 96 I HN 0.502 nan 8.210 nan 0.000 0.441 97 M N 6.122 125.505 119.600 -0.362 0.000 2.134 97 M HA 0.386 4.866 4.480 -0.001 0.000 0.310 97 M C -0.950 175.162 176.300 -0.313 0.000 0.966 97 M CA -0.432 54.597 55.300 -0.452 0.000 0.922 97 M CB 1.384 33.684 32.600 -0.501 0.000 1.537 97 M HN 0.388 nan 8.290 nan 0.000 0.424 98 N N 3.546 122.071 118.700 -0.291 0.000 2.476 98 N HA 0.428 5.168 4.740 -0.001 0.000 0.257 98 N C -1.403 173.970 175.510 -0.228 0.000 0.970 98 N CA -0.124 52.822 53.050 -0.174 0.000 0.938 98 N CB 1.098 39.529 38.487 -0.092 0.000 1.144 98 N HN 0.405 nan 8.380 nan 0.000 0.500 99 F N 0.823 120.741 119.950 -0.053 0.000 2.371 99 F HA 0.138 4.665 4.527 -0.001 0.000 0.329 99 F C 2.130 177.895 175.800 -0.058 0.000 1.107 99 F CA -0.693 57.242 58.000 -0.108 0.000 1.137 99 F CB 1.111 40.057 39.000 -0.091 0.000 1.214 99 F HN 0.474 nan 8.300 nan 0.000 0.536 100 E N -0.145 120.118 120.200 0.106 0.000 2.333 100 E HA -0.203 4.147 4.350 -0.001 0.000 0.198 100 E C 0.424 177.137 176.600 0.187 0.000 1.007 100 E CA 1.389 57.866 56.400 0.128 0.000 0.845 100 E CB -0.419 29.350 29.700 0.116 0.000 0.766 100 E HN 0.683 nan 8.360 nan 0.000 0.507 101 D N -0.450 120.126 120.400 0.293 0.000 2.342 101 D HA 0.134 4.774 4.640 -0.001 0.000 0.221 101 D C 1.259 177.636 176.300 0.129 0.000 1.101 101 D CA 0.347 54.480 54.000 0.222 0.000 0.837 101 D CB 0.551 41.509 40.800 0.264 0.000 0.938 101 D HN 0.326 nan 8.370 nan 0.000 0.508 102 G N -0.429 108.435 108.800 0.106 0.000 2.232 102 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.226 102 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.226 102 G C 0.573 175.453 174.900 -0.033 0.000 0.996 102 G CA -0.007 45.113 45.100 0.034 0.000 0.626 102 G HN 0.802 nan 8.290 nan 0.000 0.509 103 A N -0.148 122.620 122.820 -0.087 0.000 2.483 103 A HA 0.638 4.957 4.320 -0.001 0.000 0.238 103 A C 0.258 177.748 177.584 -0.156 0.000 1.070 103 A CA 0.930 52.721 52.037 -0.409 0.000 0.770 103 A CB 0.881 19.165 19.000 -1.195 0.000 1.008 103 A HN 1.289 nan 8.150 nan 0.000 0.497 104 V N 1.235 121.004 119.914 -0.241 0.000 2.760 104 V HA 0.449 4.568 4.120 -0.001 0.000 0.309 104 V C -0.525 175.501 176.094 -0.114 0.000 1.077 104 V CA -0.545 61.694 62.300 -0.101 0.000 0.910 104 V CB 1.671 33.434 31.823 -0.100 0.000 1.008 104 V HN 1.091 nan 8.190 nan 0.000 0.424 105 C N 2.544 121.789 119.300 -0.092 0.000 2.626 105 C HA 0.846 5.305 4.460 -0.001 0.000 0.310 105 C C 0.255 175.068 174.990 -0.294 0.000 1.191 105 C CA -0.709 58.170 59.018 -0.231 0.000 1.517 105 C CB 1.784 29.381 27.740 -0.238 0.000 2.102 105 C HN 0.970 nan 8.230 nan 0.000 0.479 106 T N -0.097 114.251 114.554 -0.344 0.000 2.824 106 T HA 0.794 5.144 4.350 -0.001 0.000 0.282 106 T C -0.881 173.637 174.700 -0.303 0.000 0.993 106 T CA -0.507 61.438 62.100 -0.259 0.000 0.967 106 T CB 1.176 69.937 68.868 -0.178 0.000 0.960 106 T HN 0.496 nan 8.240 nan 0.000 0.441 107 V N 2.544 122.341 119.914 -0.195 0.000 2.638 107 V HA 0.797 4.917 4.120 -0.001 0.000 0.306 107 V C -0.165 175.841 176.094 -0.148 0.000 1.052 107 V CA -0.942 61.287 62.300 -0.119 0.000 0.885 107 V CB 1.973 33.840 31.823 0.073 0.000 0.999 107 V HN 1.215 nan 8.190 nan 0.000 0.424 108 S N 2.995 118.538 115.700 -0.261 0.000 2.521 108 S HA 0.780 5.249 4.470 -0.001 0.000 0.295 108 S C -0.904 173.314 174.600 -0.636 0.000 1.098 108 S CA -0.780 57.184 58.200 -0.393 0.000 0.999 108 S CB 1.905 64.968 63.200 -0.227 0.000 1.034 108 S HN 0.914 nan 8.310 nan 0.000 0.483 109 N N 0.713 118.831 118.700 -0.970 0.000 2.262 109 N HA 0.473 5.213 4.740 -0.001 0.000 0.295 109 N C -2.261 172.884 175.510 -0.608 0.000 1.161 109 N CA -0.572 51.878 53.050 -0.999 0.000 0.767 109 N CB 2.175 39.414 38.487 -2.080 0.000 1.499 109 N HN 0.741 nan 8.380 nan 0.000 0.476 110 D N 1.438 121.641 120.400 -0.329 0.000 2.696 110 D HA 0.274 4.913 4.640 -0.001 0.000 0.251 110 D C -1.426 174.842 176.300 -0.052 0.000 1.188 110 D CA -0.307 53.579 54.000 -0.190 0.000 0.876 110 D CB 1.603 42.367 40.800 -0.060 0.000 1.334 110 D HN 0.452 nan 8.370 nan 0.000 0.540 111 S N 1.833 117.425 115.700 -0.179 0.000 2.474 111 S HA 0.512 4.981 4.470 -0.001 0.000 0.321 111 S C -0.148 174.618 174.600 0.278 0.000 1.080 111 S CA -0.670 57.611 58.200 0.134 0.000 1.106 111 S CB 1.319 64.472 63.200 -0.079 0.000 0.984 111 S HN 0.548 nan 8.310 nan 0.000 0.464 112 S N 3.016 118.978 115.700 0.436 0.000 2.715 112 S HA 0.842 5.312 4.470 -0.001 0.000 0.307 112 S C -0.651 174.324 174.600 0.626 0.000 1.119 112 S CA -0.836 57.645 58.200 0.468 0.000 0.937 112 S CB 1.354 64.725 63.200 0.285 0.000 1.150 112 S HN 0.675 nan 8.310 nan 0.000 0.521 113 I N 0.245 121.122 120.570 0.511 0.000 2.769 113 I HA 0.535 4.705 4.170 -0.001 0.000 0.298 113 I C -1.781 174.417 176.117 0.136 0.000 1.128 113 I CA -0.596 60.875 61.300 0.285 0.000 1.031 113 I CB 2.141 40.268 38.000 0.211 0.000 1.235 113 I HN 0.934 nan 8.210 nan 0.000 0.423 114 Q N 5.673 125.486 119.800 0.022 0.000 2.483 114 Q HA 0.492 4.832 4.340 -0.001 0.000 0.245 114 Q C -0.034 175.942 176.000 -0.040 0.000 0.902 114 Q CA 0.276 56.090 55.803 0.018 0.000 0.767 114 Q CB 1.500 30.267 28.738 0.048 0.000 1.341 114 Q HN 1.072 nan 8.270 nan 0.000 0.453 115 G N 3.912 112.685 108.800 -0.046 0.000 2.574 115 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.301 115 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.301 115 G C 0.367 175.189 174.900 -0.131 0.000 1.166 115 G CA 0.408 45.470 45.100 -0.063 0.000 0.971 115 G HN 0.689 nan 8.290 nan 0.000 0.542 116 N N 0.653 119.281 118.700 -0.119 0.000 2.235 116 N HA 0.195 4.934 4.740 -0.001 0.000 0.209 116 N C -0.203 175.196 175.510 -0.185 0.000 1.122 116 N CA 0.747 53.706 53.050 -0.152 0.000 0.845 116 N CB 0.048 38.492 38.487 -0.072 0.000 1.004 116 N HN 0.704 nan 8.380 nan 0.000 0.499 117 C N 0.800 119.984 119.300 -0.192 0.000 2.498 117 C HA 0.614 5.074 4.460 -0.001 0.000 0.316 117 C C -0.861 174.030 174.990 -0.166 0.000 1.209 117 C CA -0.754 58.190 59.018 -0.123 0.000 1.518 117 C CB -0.233 27.495 27.740 -0.019 0.000 2.147 117 C HN 0.149 nan 8.230 nan 0.000 0.483 118 F N 3.061 123.023 119.950 0.021 0.000 2.399 118 F HA 0.517 5.043 4.527 -0.001 0.000 0.334 118 F C 0.929 176.597 175.800 -0.220 0.000 1.097 118 F CA -0.030 57.911 58.000 -0.099 0.000 1.076 118 F CB 1.849 40.739 39.000 -0.183 0.000 1.162 118 F HN 0.466 nan 8.300 nan 0.000 0.495 119 T N 3.441 118.031 114.554 0.061 0.000 2.809 119 T HA 0.419 4.768 4.350 -0.001 0.000 0.284 119 T C -1.405 173.322 174.700 0.045 0.000 0.992 119 T CA -0.485 61.625 62.100 0.016 0.000 0.957 119 T CB 0.213 69.194 68.868 0.188 0.000 0.942 119 T HN 0.134 nan 8.240 nan 0.000 0.439 120 Y N 2.099 122.488 120.300 0.147 0.000 2.328 120 Y HA 0.444 4.994 4.550 -0.001 0.000 0.337 120 Y C 0.391 176.280 175.900 -0.017 0.000 0.966 120 Y CA -1.342 56.808 58.100 0.083 0.000 1.136 120 Y CB 0.562 39.083 38.460 0.102 0.000 1.170 120 Y HN 0.644 nan 8.280 nan 0.000 0.470 121 H N 1.449 120.658 119.070 0.233 0.000 2.476 121 H HA 0.707 5.263 4.556 -0.001 0.000 0.328 121 H C -0.895 174.449 175.328 0.027 0.000 1.073 121 H CA -0.644 55.502 56.048 0.162 0.000 1.229 121 H CB 1.260 31.076 29.762 0.089 0.000 1.432 121 H HN 0.408 nan 8.280 nan 0.000 0.477 122 V N 4.183 124.180 119.914 0.138 0.000 2.709 122 V HA 0.351 4.471 4.120 -0.001 0.000 0.308 122 V C -0.488 175.641 176.094 0.058 0.000 1.062 122 V CA -1.024 61.290 62.300 0.023 0.000 0.901 122 V CB 1.900 33.762 31.823 0.065 0.000 1.003 122 V HN 0.608 nan 8.190 nan 0.000 0.425 123 K N 3.558 123.959 120.400 0.001 0.000 2.323 123 K HA 0.575 4.895 4.320 -0.001 0.000 0.259 123 K C -1.415 175.239 176.600 0.089 0.000 0.947 123 K CA -0.351 55.954 56.287 0.030 0.000 0.819 123 K CB 2.332 34.820 32.500 -0.019 0.000 1.109 123 K HN 0.602 nan 8.250 nan 0.000 0.429 124 F N 1.181 121.118 119.950 -0.021 0.000 2.493 124 F HA 0.359 4.886 4.527 -0.001 0.000 0.329 124 F C -0.494 175.334 175.800 0.046 0.000 1.126 124 F CA -0.522 57.508 58.000 0.050 0.000 0.937 124 F CB 1.798 40.912 39.000 0.191 0.000 1.146 124 F HN 0.335 nan 8.300 nan 0.000 0.442 125 S N 4.309 119.802 115.700 -0.345 0.000 2.756 125 S HA 0.801 5.271 4.470 -0.001 0.000 0.303 125 S C -0.684 173.728 174.600 -0.313 0.000 1.135 125 S CA -0.186 57.920 58.200 -0.157 0.000 1.066 125 S CB 0.656 63.795 63.200 -0.103 0.000 1.008 125 S HN 1.148 nan 8.310 nan 0.000 0.482 126 G N 3.384 112.180 108.800 -0.008 0.000 2.591 126 G HA2 0.758 4.718 3.960 -0.001 0.000 0.306 126 G HA3 0.758 4.718 3.960 -0.001 0.000 0.306 126 G C -1.428 173.592 174.900 0.200 0.000 1.334 126 G CA -0.742 44.433 45.100 0.126 0.000 0.981 126 G HN 1.052 nan 8.290 nan 0.000 0.491 127 L N -1.189 120.057 121.223 0.037 0.000 2.765 127 L HA 0.753 5.093 4.340 -0.001 0.000 0.263 127 L C 0.045 176.821 176.870 -0.157 0.000 1.068 127 L CA -1.308 53.553 54.840 0.034 0.000 0.903 127 L CB 1.041 43.119 42.059 0.033 0.000 1.512 127 L HN 0.420 nan 8.230 nan 0.000 0.404 128 N N -1.307 117.361 118.700 -0.053 0.000 2.829 128 N HA -0.207 4.533 4.740 -0.001 0.000 0.250 128 N C -0.933 174.504 175.510 -0.122 0.000 1.090 128 N CA 0.930 53.932 53.050 -0.081 0.000 0.781 128 N CB -1.620 36.802 38.487 -0.108 0.000 1.124 128 N HN 0.598 nan 8.380 nan 0.000 0.559 129 F N 1.293 121.240 119.950 -0.005 0.000 2.466 129 F HA 0.268 4.795 4.527 -0.001 0.000 0.363 129 F C -1.426 174.358 175.800 -0.026 0.000 1.109 129 F CA -1.841 56.136 58.000 -0.039 0.000 1.161 129 F CB 0.425 39.374 39.000 -0.086 0.000 1.117 129 F HN -0.133 nan 8.300 nan 0.000 0.539 130 P HA -0.044 nan 4.420 nan 0.000 0.262 130 P C -1.747 175.587 177.300 0.057 0.000 1.182 130 P CA -0.845 62.297 63.100 0.070 0.000 0.761 130 P CB 0.254 31.980 31.700 0.043 0.000 0.795 131 P HA -0.208 nan 4.420 nan 0.000 0.217 131 P C 0.393 177.693 177.300 -0.001 0.000 1.148 131 P CA 1.665 64.781 63.100 0.027 0.000 0.828 131 P CB 0.108 31.825 31.700 0.028 0.000 0.783 132 N N -0.425 118.271 118.700 -0.007 0.000 2.270 132 N HA 0.092 4.832 4.740 -0.001 0.000 0.198 132 N C 1.194 176.673 175.510 -0.052 0.000 1.117 132 N CA 0.204 53.238 53.050 -0.026 0.000 0.845 132 N CB 0.209 38.685 38.487 -0.018 0.000 0.980 132 N HN 0.148 nan 8.380 nan 0.000 0.486 133 G N 1.439 110.205 108.800 -0.056 0.000 2.616 133 G HA2 0.199 4.158 3.960 -0.001 0.000 0.268 133 G HA3 0.199 4.158 3.960 -0.001 0.000 0.268 133 G C -1.482 173.300 174.900 -0.197 0.000 1.213 133 G CA -0.834 44.196 45.100 -0.117 0.000 0.926 133 G HN -0.062 nan 8.290 nan 0.000 0.523 134 P HA -0.071 nan 4.420 nan 0.000 0.219 134 P C 1.856 178.952 177.300 -0.339 0.000 1.146 134 P CA 0.384 63.252 63.100 -0.385 0.000 0.808 134 P CB 0.169 31.485 31.700 -0.640 0.000 0.779 135 V N -1.097 118.607 119.914 -0.350 0.000 2.302 135 V HA -0.158 3.962 4.120 -0.001 0.000 0.243 135 V C 2.216 178.162 176.094 -0.246 0.000 1.036 135 V CA 1.571 63.670 62.300 -0.336 0.000 1.020 135 V CB -0.962 30.535 31.823 -0.544 0.000 0.657 135 V HN 0.062 nan 8.190 nan 0.000 0.453 136 M N -0.515 118.980 119.600 -0.176 0.000 2.394 136 M HA -0.015 4.464 4.480 -0.001 0.000 0.264 136 M C 1.816 178.055 176.300 -0.101 0.000 1.073 136 M CA 1.187 56.427 55.300 -0.100 0.000 1.111 136 M CB -0.899 31.678 32.600 -0.038 0.000 1.401 136 M HN 0.325 nan 8.290 nan 0.000 0.448 137 Q N 0.535 120.262 119.800 -0.122 0.000 2.319 137 Q HA 0.122 4.462 4.340 -0.001 0.000 0.202 137 Q C -0.102 175.819 176.000 -0.132 0.000 0.896 137 Q CA 0.033 55.769 55.803 -0.111 0.000 0.942 137 Q CB 0.263 28.940 28.738 -0.102 0.000 1.083 137 Q HN 0.455 nan 8.270 nan 0.000 0.510 138 K N 1.005 121.305 120.400 -0.167 0.000 3.419 138 K HA -0.159 4.160 4.320 -0.001 0.000 0.272 138 K C 0.200 176.696 176.600 -0.173 0.000 0.973 138 K CA 0.270 56.442 56.287 -0.192 0.000 0.749 138 K CB -0.496 31.888 32.500 -0.193 0.000 1.403 138 K HN -0.027 nan 8.250 nan 0.000 0.456 139 K N -0.002 120.292 120.400 -0.178 0.000 2.399 139 K HA 0.029 4.348 4.320 -0.001 0.000 0.204 139 K C 0.674 177.181 176.600 -0.155 0.000 1.023 139 K CA 0.455 56.651 56.287 -0.151 0.000 1.127 139 K CB 0.776 33.190 32.500 -0.143 0.000 0.856 139 K HN 0.564 nan 8.250 nan 0.000 0.514 140 T N -1.083 113.361 114.554 -0.182 0.000 2.913 140 T HA 0.323 4.673 4.350 -0.001 0.000 0.287 140 T C 0.319 174.925 174.700 -0.157 0.000 1.008 140 T CA -0.556 61.440 62.100 -0.175 0.000 1.067 140 T CB 1.364 70.103 68.868 -0.214 0.000 0.996 140 T HN 0.052 nan 8.240 nan 0.000 0.513 141 Q N 1.264 120.986 119.800 -0.129 0.000 2.506 141 Q HA 0.483 4.822 4.340 -0.001 0.000 0.380 141 Q C 0.426 176.395 176.000 -0.051 0.000 0.867 141 Q CA -0.721 55.035 55.803 -0.077 0.000 1.093 141 Q CB 0.837 29.547 28.738 -0.047 0.000 1.388 141 Q HN 1.328 nan 8.270 nan 0.000 0.400 142 G N 0.510 109.247 108.800 -0.105 0.000 2.730 142 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.686 142 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.686 142 G C -1.198 173.656 174.900 -0.076 0.000 1.343 142 G CA -1.098 43.975 45.100 -0.046 0.000 0.826 142 G HN 0.285 nan 8.290 nan 0.000 0.582 143 W N 0.856 122.221 121.300 0.108 0.000 2.316 143 W HA 0.584 5.244 4.660 -0.001 0.000 0.321 143 W C 0.852 177.448 176.519 0.129 0.000 1.203 143 W CA -0.605 56.793 57.345 0.088 0.000 1.214 143 W CB 0.790 30.252 29.460 0.002 0.000 1.169 143 W HN 0.495 nan 8.180 nan 0.000 0.561 144 E N 3.634 124.066 120.200 0.388 0.000 2.390 144 E HA 0.098 4.448 4.350 -0.001 0.000 0.261 144 E C -1.893 174.906 176.600 0.332 0.000 1.076 144 E CA -1.470 55.105 56.400 0.293 0.000 0.905 144 E CB -0.065 29.781 29.700 0.243 0.000 0.984 144 E HN 0.028 nan 8.360 nan 0.000 0.427 145 P HA -0.019 nan 4.420 nan 0.000 0.267 145 P C -0.431 176.947 177.300 0.130 0.000 1.200 145 P CA 0.600 63.767 63.100 0.111 0.000 0.772 145 P CB 0.444 32.155 31.700 0.019 0.000 0.855 146 H N -1.152 117.901 119.070 -0.030 0.000 2.855 146 H HA 0.640 5.195 4.556 -0.001 0.000 0.363 146 H C -1.075 174.216 175.328 -0.061 0.000 1.185 146 H CA -1.169 54.841 56.048 -0.064 0.000 1.174 146 H CB 1.448 31.113 29.762 -0.162 0.000 1.857 146 H HN 0.312 nan 8.280 nan 0.000 0.565 147 S N 0.244 115.977 115.700 0.055 0.000 2.779 147 S HA 0.144 4.614 4.470 -0.001 0.000 0.293 147 S C -0.814 173.825 174.600 0.065 0.000 1.150 147 S CA -0.685 57.534 58.200 0.032 0.000 1.057 147 S CB 0.714 63.935 63.200 0.035 0.000 1.021 147 S HN 0.654 nan 8.310 nan 0.000 0.485 148 E N 3.490 123.699 120.200 0.016 0.000 2.229 148 E HA 0.223 4.573 4.350 -0.001 0.000 0.283 148 E C -0.087 176.430 176.600 -0.139 0.000 1.030 148 E CA -0.701 55.665 56.400 -0.057 0.000 0.836 148 E CB 0.600 30.253 29.700 -0.078 0.000 1.068 148 E HN 0.445 nan 8.360 nan 0.000 0.401 149 R N 5.511 125.872 120.500 -0.232 0.000 2.234 149 R HA 0.277 4.616 4.340 -0.001 0.000 0.324 149 R C -1.317 174.660 176.300 -0.538 0.000 1.054 149 R CA -0.220 55.522 56.100 -0.598 0.000 0.912 149 R CB -0.137 29.917 30.300 -0.411 0.000 1.030 149 R HN 0.572 nan 8.270 nan 0.000 0.455 150 L N 6.441 127.198 121.223 -0.776 0.000 2.362 150 L HA 0.645 4.985 4.340 -0.001 0.000 0.271 150 L C -0.505 176.105 176.870 -0.434 0.000 1.002 150 L CA -0.935 53.563 54.840 -0.570 0.000 0.818 150 L CB 1.663 43.279 42.059 -0.738 0.000 1.298 150 L HN 0.638 nan 8.230 nan 0.000 0.420 151 F N 0.699 120.440 119.950 -0.347 0.000 2.713 151 F HA 0.912 5.439 4.527 -0.001 0.000 0.311 151 F C -1.026 174.731 175.800 -0.072 0.000 1.141 151 F CA -1.132 56.784 58.000 -0.141 0.000 0.939 151 F CB 1.260 40.246 39.000 -0.023 0.000 1.325 151 F HN 0.453 nan 8.300 nan 0.000 0.453 152 A N 2.230 125.017 122.820 -0.054 0.000 2.306 152 A HA 0.881 5.200 4.320 -0.001 0.000 0.314 152 A C -0.642 176.875 177.584 -0.112 0.000 1.164 152 A CA -0.789 51.148 52.037 -0.166 0.000 0.822 152 A CB 1.054 20.052 19.000 -0.003 0.000 1.130 152 A HN 1.001 nan 8.150 nan 0.000 0.496 153 R N 1.271 121.662 120.500 -0.182 0.000 2.560 153 R HA 0.450 4.789 4.340 -0.001 0.000 0.267 153 R C 0.366 176.634 176.300 -0.053 0.000 1.150 153 R CA 0.396 56.462 56.100 -0.057 0.000 0.997 153 R CB 0.890 31.164 30.300 -0.042 0.000 1.250 153 R HN 2.095 nan 8.270 nan 0.000 0.433 154 G N 2.065 110.867 108.800 0.002 0.000 2.258 154 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.274 154 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.274 154 G C 0.842 175.752 174.900 0.017 0.000 1.021 154 G CA 0.947 46.052 45.100 0.008 0.000 0.798 154 G HN 1.765 nan 8.290 nan 0.000 0.507 155 G N -2.127 106.690 108.800 0.028 0.000 2.184 155 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.264 155 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.264 155 G C 0.366 175.341 174.900 0.124 0.000 0.975 155 G CA 1.177 46.327 45.100 0.083 0.000 0.642 155 G HN 1.080 nan 8.290 nan 0.000 0.536 156 M N -0.507 119.081 119.600 -0.019 0.000 2.598 156 M HA 0.744 5.224 4.480 -0.001 0.000 0.317 156 M C -0.323 175.722 176.300 -0.425 0.000 1.201 156 M CA -1.089 54.136 55.300 -0.126 0.000 0.971 156 M CB 1.953 34.496 32.600 -0.095 0.000 1.657 156 M HN 0.083 nan 8.290 nan 0.000 0.470 157 L N 2.459 123.292 121.223 -0.650 0.000 2.296 157 L HA 0.612 4.952 4.340 -0.001 0.000 0.286 157 L C -1.299 175.374 176.870 -0.328 0.000 1.023 157 L CA -0.092 54.373 54.840 -0.625 0.000 0.812 157 L CB 0.869 42.413 42.059 -0.858 0.000 1.223 157 L HN 0.543 nan 8.230 nan 0.000 0.421 158 I N 4.588 124.858 120.570 -0.500 0.000 2.406 158 I HA 0.589 4.758 4.170 -0.001 0.000 0.290 158 I C 0.374 176.329 176.117 -0.270 0.000 0.999 158 I CA -0.532 60.509 61.300 -0.432 0.000 1.124 158 I CB 1.795 39.400 38.000 -0.659 0.000 1.289 158 I HN 0.735 nan 8.210 nan 0.000 0.441 159 G N 4.936 113.656 108.800 -0.133 0.000 2.482 159 G HA2 0.522 4.482 3.960 -0.001 0.000 0.317 159 G HA3 0.522 4.482 3.960 -0.001 0.000 0.317 159 G C -1.114 173.719 174.900 -0.111 0.000 1.241 159 G CA -0.508 44.541 45.100 -0.084 0.000 0.967 159 G HN 0.552 nan 8.290 nan 0.000 0.482 160 N N 1.021 119.639 118.700 -0.137 0.000 2.249 160 N HA 0.388 5.128 4.740 -0.001 0.000 0.296 160 N C -1.552 173.809 175.510 -0.247 0.000 1.051 160 N CA -0.642 52.293 53.050 -0.193 0.000 0.815 160 N CB 2.614 40.972 38.487 -0.215 0.000 1.487 160 N HN 0.459 nan 8.380 nan 0.000 0.475 161 N N 1.288 119.814 118.700 -0.290 0.000 2.287 161 N HA 0.374 5.113 4.740 -0.001 0.000 0.289 161 N C -1.590 173.694 175.510 -0.377 0.000 1.066 161 N CA -0.357 52.515 53.050 -0.296 0.000 0.841 161 N CB 1.418 39.747 38.487 -0.263 0.000 1.599 161 N HN 0.332 nan 8.380 nan 0.000 0.476 162 F N 3.329 123.229 119.950 -0.083 0.000 2.334 162 F HA 0.355 4.882 4.527 -0.001 0.000 0.365 162 F C 0.917 176.642 175.800 -0.125 0.000 1.124 162 F CA -0.586 57.366 58.000 -0.080 0.000 1.166 162 F CB 0.542 39.518 39.000 -0.041 0.000 1.355 162 F HN 0.150 nan 8.300 nan 0.000 0.532 163 M N 2.428 121.986 119.600 -0.070 0.000 2.267 163 M HA 0.687 5.167 4.480 -0.001 0.000 0.303 163 M C -0.116 176.263 176.300 0.132 0.000 1.164 163 M CA -0.513 54.715 55.300 -0.120 0.000 1.060 163 M CB 1.409 33.692 32.600 -0.528 0.000 1.455 163 M HN 0.481 nan 8.290 nan 0.000 0.483 164 A N 2.062 125.051 122.820 0.283 0.000 2.491 164 A HA 0.676 4.996 4.320 -0.001 0.000 0.293 164 A C -1.469 176.293 177.584 0.297 0.000 1.047 164 A CA -0.678 51.515 52.037 0.260 0.000 0.735 164 A CB 1.069 20.161 19.000 0.152 0.000 1.281 164 A HN 0.750 nan 8.150 nan 0.000 0.398 165 L N 2.316 123.621 121.223 0.136 0.000 2.307 165 L HA 0.423 4.762 4.340 -0.001 0.000 0.282 165 L C 0.353 177.256 176.870 0.054 0.000 1.051 165 L CA -0.546 54.245 54.840 -0.082 0.000 0.804 165 L CB 1.674 43.580 42.059 -0.254 0.000 1.197 165 L HN 0.706 nan 8.230 nan 0.000 0.431 166 K N 3.646 124.034 120.400 -0.019 0.000 2.270 166 K HA 0.456 4.776 4.320 -0.001 0.000 0.276 166 K C -0.871 175.662 176.600 -0.113 0.000 1.023 166 K CA -0.225 55.996 56.287 -0.110 0.000 0.955 166 K CB 0.836 33.287 32.500 -0.081 0.000 0.975 166 K HN 0.406 nan 8.250 nan 0.000 0.471 167 L N 2.037 123.174 121.223 -0.142 0.000 2.325 167 L HA 0.266 4.605 4.340 -0.001 0.000 0.278 167 L C 0.399 177.211 176.870 -0.097 0.000 1.023 167 L CA -0.748 54.029 54.840 -0.105 0.000 0.811 167 L CB 1.534 43.545 42.059 -0.080 0.000 1.249 167 L HN 0.669 nan 8.230 nan 0.000 0.431 168 E N 1.696 121.845 120.200 -0.085 0.000 2.417 168 E HA 0.153 4.503 4.350 -0.001 0.000 0.261 168 E C 0.898 177.463 176.600 -0.058 0.000 1.000 168 E CA 0.893 57.254 56.400 -0.066 0.000 0.919 168 E CB 0.426 30.088 29.700 -0.064 0.000 0.955 168 E HN 0.809 nan 8.360 nan 0.000 0.455 169 G N 2.720 111.491 108.800 -0.048 0.000 2.157 169 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.248 169 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.248 169 G C 0.529 175.403 174.900 -0.043 0.000 0.979 169 G CA -0.034 45.042 45.100 -0.039 0.000 0.650 169 G HN 1.480 nan 8.290 nan 0.000 0.529 170 G N -1.755 107.008 108.800 -0.063 0.000 2.662 170 G HA2 0.545 4.504 3.960 -0.001 0.000 0.686 170 G HA3 0.545 4.504 3.960 -0.001 0.000 0.686 170 G C 1.039 175.881 174.900 -0.097 0.000 1.271 170 G CA 0.926 45.979 45.100 -0.078 0.000 0.816 170 G HN 2.666 nan 8.290 nan 0.000 0.608 171 G N -0.496 108.224 108.800 -0.133 0.000 2.710 171 G HA2 0.431 4.391 3.960 -0.001 0.000 0.668 171 G HA3 0.431 4.391 3.960 -0.001 0.000 0.668 171 G C -0.592 174.148 174.900 -0.267 0.000 1.320 171 G CA 0.652 45.700 45.100 -0.086 0.000 0.860 171 G HN 2.137 nan 8.290 nan 0.000 0.538 172 H N -1.700 117.412 119.070 0.071 0.000 2.865 172 H HA 0.644 5.199 4.556 -0.001 0.000 0.372 172 H C -1.100 174.337 175.328 0.182 0.000 1.173 172 H CA -0.467 55.643 56.048 0.103 0.000 1.147 172 H CB 1.912 31.726 29.762 0.086 0.000 1.805 172 H HN 0.759 nan 8.280 nan 0.000 0.553 173 Y N 2.537 122.940 120.300 0.173 0.000 2.376 173 Y HA 0.383 4.933 4.550 -0.001 0.000 0.326 173 Y C -1.462 174.571 175.900 0.222 0.000 0.970 173 Y CA -1.062 57.132 58.100 0.156 0.000 1.248 173 Y CB 0.200 38.717 38.460 0.095 0.000 1.117 173 Y HN 0.489 nan 8.280 nan 0.000 0.476 174 L N 5.709 126.954 121.223 0.035 0.000 2.417 174 L HA 0.472 4.811 4.340 -0.001 0.000 0.268 174 L C -0.140 176.645 176.870 -0.142 0.000 1.158 174 L CA -0.561 54.271 54.840 -0.015 0.000 0.819 174 L CB 0.958 43.039 42.059 0.037 0.000 1.112 174 L HN 0.763 nan 8.230 nan 0.000 0.458 175 C N 2.503 121.765 119.300 -0.064 0.000 2.811 175 C HA 0.295 4.755 4.460 -0.001 0.000 0.352 175 C C -0.508 174.458 174.990 -0.039 0.000 1.098 175 C CA -0.608 58.281 59.018 -0.215 0.000 1.295 175 C CB 1.590 29.063 27.740 -0.446 0.000 1.758 175 C HN 0.926 nan 8.230 nan 0.000 0.488 176 E N 3.657 123.830 120.200 -0.045 0.000 2.175 176 E HA 0.545 4.895 4.350 -0.001 0.000 0.278 176 E C -1.515 175.132 176.600 0.078 0.000 0.969 176 E CA -0.321 56.087 56.400 0.012 0.000 0.796 176 E CB 0.875 30.574 29.700 -0.001 0.000 1.104 176 E HN 0.555 nan 8.360 nan 0.000 0.395 177 F N 2.940 122.714 119.950 -0.294 0.000 2.450 177 F HA 0.408 4.935 4.527 -0.001 0.000 0.332 177 F C 0.333 175.971 175.800 -0.270 0.000 1.093 177 F CA -0.794 57.031 58.000 -0.292 0.000 1.003 177 F CB 1.565 40.371 39.000 -0.323 0.000 1.151 177 F HN 0.294 nan 8.300 nan 0.000 0.474 178 K N 2.257 122.576 120.400 -0.136 0.000 2.613 178 K HA 0.494 4.814 4.320 -0.001 0.000 0.248 178 K C -1.605 174.866 176.600 -0.215 0.000 0.959 178 K CA -0.302 55.892 56.287 -0.156 0.000 0.855 178 K CB 1.255 33.671 32.500 -0.140 0.000 1.143 178 K HN 0.695 nan 8.250 nan 0.000 0.437 179 T N 2.297 116.696 114.554 -0.258 0.000 2.807 179 T HA 0.323 4.673 4.350 -0.001 0.000 0.279 179 T C -0.731 173.628 174.700 -0.568 0.000 0.993 179 T CA -0.517 61.321 62.100 -0.436 0.000 0.970 179 T CB 1.674 70.177 68.868 -0.608 0.000 0.950 179 T HN 0.404 nan 8.240 nan 0.000 0.441 180 T N 3.503 117.767 114.554 -0.483 0.000 2.772 180 T HA 0.440 4.789 4.350 -0.001 0.000 0.288 180 T C -0.965 173.533 174.700 -0.337 0.000 0.994 180 T CA -0.492 61.386 62.100 -0.370 0.000 0.951 180 T CB 0.121 68.882 68.868 -0.178 0.000 0.933 180 T HN 0.411 nan 8.240 nan 0.000 0.447 181 Y N 2.359 122.665 120.300 0.009 0.000 2.335 181 Y HA 0.431 4.981 4.550 -0.001 0.000 0.339 181 Y C 0.797 176.828 175.900 0.217 0.000 0.987 181 Y CA -0.970 57.248 58.100 0.196 0.000 1.140 181 Y CB 0.910 39.414 38.460 0.074 0.000 1.173 181 Y HN 0.329 nan 8.280 nan 0.000 0.486 182 K N 2.965 123.646 120.400 0.468 0.000 2.464 182 K HA 0.664 4.984 4.320 -0.001 0.000 0.252 182 K C -0.448 176.380 176.600 0.379 0.000 1.000 182 K CA -0.645 55.854 56.287 0.354 0.000 0.951 182 K CB 1.430 34.037 32.500 0.178 0.000 1.183 182 K HN 0.747 nan 8.250 nan 0.000 0.445 183 A N 2.590 125.619 122.820 0.347 0.000 2.462 183 A HA 0.077 4.396 4.320 -0.001 0.000 0.243 183 A C 0.545 178.150 177.584 0.035 0.000 1.076 183 A CA -0.097 51.971 52.037 0.052 0.000 0.773 183 A CB 0.266 19.037 19.000 -0.382 0.000 1.010 183 A HN 0.772 nan 8.150 nan 0.000 0.493 184 K N 0.362 120.756 120.400 -0.010 0.000 2.487 184 K HA 0.018 4.338 4.320 -0.001 0.000 0.192 184 K C 0.137 176.717 176.600 -0.033 0.000 1.027 184 K CA 0.843 57.120 56.287 -0.016 0.000 1.054 184 K CB -0.169 32.314 32.500 -0.029 0.000 0.824 184 K HN 0.748 nan 8.250 nan 0.000 0.510 185 K N 0.167 120.531 120.400 -0.060 0.000 2.551 185 K HA 0.332 4.651 4.320 -0.001 0.000 0.269 185 K C -3.172 173.381 176.600 -0.078 0.000 0.949 185 K CA -1.828 54.425 56.287 -0.056 0.000 0.849 185 K CB 1.586 34.051 32.500 -0.059 0.000 1.411 185 K HN -0.311 nan 8.250 nan 0.000 0.432 186 P HA 0.040 nan 4.420 nan 0.000 0.268 186 P C -0.336 176.914 177.300 -0.084 0.000 1.205 186 P CA -0.354 62.719 63.100 -0.045 0.000 0.771 186 P CB 1.023 32.714 31.700 -0.015 0.000 0.858 187 V N -0.787 119.067 119.914 -0.100 0.000 3.181 187 V HA 0.518 4.637 4.120 -0.001 0.000 0.308 187 V C -0.231 175.832 176.094 -0.051 0.000 1.214 187 V CA -1.497 60.728 62.300 -0.126 0.000 1.053 187 V CB 1.801 33.453 31.823 -0.286 0.000 1.069 187 V HN 0.454 nan 8.190 nan 0.000 0.441 188 K N 2.223 122.595 120.400 -0.047 0.000 2.383 188 K HA 0.315 4.635 4.320 -0.001 0.000 0.286 188 K C -0.256 176.360 176.600 0.027 0.000 1.051 188 K CA -0.434 55.847 56.287 -0.009 0.000 0.974 188 K CB 0.471 32.959 32.500 -0.020 0.000 0.968 188 K HN 0.681 nan 8.250 nan 0.000 0.475 189 M N 6.316 125.954 119.600 0.062 0.000 2.211 189 M HA 0.241 4.721 4.480 -0.001 0.000 0.356 189 M C -1.871 174.465 176.300 0.059 0.000 1.216 189 M CA -2.542 52.818 55.300 0.100 0.000 1.134 189 M CB 0.282 32.937 32.600 0.092 0.000 1.564 189 M HN 0.569 nan 8.290 nan 0.000 0.463 190 P HA 0.394 nan 4.420 nan 0.000 0.279 190 P C -0.060 177.291 177.300 0.085 0.000 1.276 190 P CA -0.314 62.791 63.100 0.008 0.000 0.801 190 P CB 0.814 32.459 31.700 -0.091 0.000 1.127 191 G N -0.915 107.940 108.800 0.091 0.000 2.532 191 G HA2 0.221 4.181 3.960 -0.001 0.000 0.291 191 G HA3 0.221 4.181 3.960 -0.001 0.000 0.291 191 G C -1.157 173.946 174.900 0.339 0.000 1.349 191 G CA -0.596 44.616 45.100 0.186 0.000 1.038 191 G HN 0.453 nan 8.290 nan 0.000 0.518 192 Y N 2.312 122.722 120.300 0.182 0.000 2.605 192 Y HA 0.273 4.822 4.550 -0.001 0.000 0.336 192 Y C 0.917 176.931 175.900 0.190 0.000 1.111 192 Y CA 0.465 58.654 58.100 0.150 0.000 1.422 192 Y CB -0.237 38.261 38.460 0.063 0.000 1.193 192 Y HN 0.665 nan 8.280 nan 0.000 0.526 193 H N 3.108 122.026 119.070 -0.253 0.000 2.928 193 H HA 0.450 5.006 4.556 -0.001 0.000 0.285 193 H C -1.985 173.088 175.328 -0.425 0.000 1.438 193 H CA -1.148 54.818 56.048 -0.137 0.000 1.176 193 H CB 0.877 30.646 29.762 0.013 0.000 1.864 193 H HN 0.479 nan 8.280 nan 0.000 0.567 194 Y N -1.046 119.165 120.300 -0.148 0.000 2.576 194 Y HA 0.553 5.102 4.550 -0.001 0.000 0.346 194 Y C -0.507 175.288 175.900 -0.174 0.000 1.018 194 Y CA -1.020 56.948 58.100 -0.220 0.000 1.050 194 Y CB 2.566 40.952 38.460 -0.123 0.000 1.280 194 Y HN 0.430 nan 8.280 nan 0.000 0.474 195 V N 2.692 122.588 119.914 -0.030 0.000 2.443 195 V HA 0.296 4.415 4.120 -0.001 0.000 0.293 195 V C -1.036 175.012 176.094 -0.077 0.000 1.021 195 V CA -0.988 61.255 62.300 -0.095 0.000 0.848 195 V CB 1.466 33.206 31.823 -0.138 0.000 0.998 195 V HN 0.698 nan 8.190 nan 0.000 0.424 196 D N 4.715 125.059 120.400 -0.093 0.000 2.210 196 D HA 0.575 5.214 4.640 -0.001 0.000 0.249 196 D C -0.094 176.092 176.300 -0.189 0.000 1.078 196 D CA -0.246 53.678 54.000 -0.126 0.000 0.875 196 D CB 2.059 42.799 40.800 -0.099 0.000 1.175 196 D HN 0.383 nan 8.370 nan 0.000 0.440 197 R N 0.899 121.195 120.500 -0.341 0.000 2.808 197 R HA 0.450 4.789 4.340 -0.001 0.000 0.272 197 R C -0.602 175.401 176.300 -0.495 0.000 0.995 197 R CA -0.895 54.948 56.100 -0.429 0.000 0.917 197 R CB 2.706 32.697 30.300 -0.515 0.000 1.217 197 R HN 0.242 nan 8.270 nan 0.000 0.471 198 K N 2.786 123.038 120.400 -0.247 0.000 2.507 198 K HA 0.411 4.731 4.320 -0.001 0.000 0.252 198 K C -1.771 174.846 176.600 0.028 0.000 0.943 198 K CA -0.517 55.719 56.287 -0.084 0.000 0.808 198 K CB 1.419 33.904 32.500 -0.025 0.000 1.142 198 K HN 0.480 nan 8.250 nan 0.000 0.426 199 L N 4.509 125.825 121.223 0.156 0.000 2.404 199 L HA 0.510 4.849 4.340 -0.001 0.000 0.272 199 L C -1.675 175.345 176.870 0.251 0.000 0.980 199 L CA -0.463 54.505 54.840 0.213 0.000 0.836 199 L CB 1.449 43.667 42.059 0.265 0.000 1.238 199 L HN 0.773 nan 8.230 nan 0.000 0.408 200 D N 3.801 124.325 120.400 0.207 0.000 2.738 200 D HA 0.287 4.926 4.640 -0.001 0.000 0.237 200 D C -0.670 175.756 176.300 0.210 0.000 1.123 200 D CA -0.285 53.838 54.000 0.205 0.000 0.856 200 D CB 3.360 44.249 40.800 0.149 0.000 1.552 200 D HN 0.124 nan 8.370 nan 0.000 0.480 201 V N 2.007 122.061 119.914 0.233 0.000 2.427 201 V HA 0.084 4.203 4.120 -0.001 0.000 0.268 201 V C 1.624 177.821 176.094 0.172 0.000 1.046 201 V CA 0.287 62.726 62.300 0.232 0.000 0.970 201 V CB 0.879 32.871 31.823 0.282 0.000 1.001 201 V HN 0.734 nan 8.190 nan 0.000 0.476 202 T N 0.889 115.516 114.554 0.122 0.000 3.044 202 T HA 0.197 4.546 4.350 -0.001 0.000 0.250 202 T C 0.622 175.339 174.700 0.029 0.000 1.081 202 T CA -0.027 62.117 62.100 0.075 0.000 1.040 202 T CB 0.062 68.961 68.868 0.052 0.000 0.962 202 T HN 0.502 nan 8.240 nan 0.000 0.506 203 N N 0.775 119.488 118.700 0.022 0.000 3.043 203 N HA 0.374 5.114 4.740 -0.001 0.000 0.243 203 N C -1.975 173.465 175.510 -0.116 0.000 1.347 203 N CA -0.501 52.486 53.050 -0.104 0.000 0.896 203 N CB 2.100 40.515 38.487 -0.119 0.000 1.501 203 N HN 0.710 nan 8.380 nan 0.000 0.504 204 H N -1.914 116.984 119.070 -0.286 0.000 2.984 204 H HA 0.389 4.944 4.556 -0.001 0.000 0.298 204 H C -1.120 173.947 175.328 -0.435 0.000 1.378 204 H CA -1.008 54.764 56.048 -0.460 0.000 1.241 204 H CB -0.106 29.169 29.762 -0.811 0.000 1.894 204 H HN 0.532 nan 8.280 nan 0.000 0.511 205 N N 0.371 118.875 118.700 -0.326 0.000 2.418 205 N HA 0.214 4.954 4.740 -0.001 0.000 0.283 205 N C 0.554 175.956 175.510 -0.180 0.000 1.267 205 N CA -0.750 52.147 53.050 -0.256 0.000 0.975 205 N CB 0.783 39.167 38.487 -0.173 0.000 1.167 205 N HN 0.746 nan 8.380 nan 0.000 0.581 206 K N -1.120 119.212 120.400 -0.113 0.000 2.103 206 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 206 K C -0.034 176.583 176.600 0.028 0.000 1.048 206 K CA 1.882 58.149 56.287 -0.034 0.000 0.930 206 K CB -0.321 32.162 32.500 -0.029 0.000 0.716 206 K HN 0.757 nan 8.250 nan 0.000 0.444 207 D N -1.593 118.811 120.400 0.007 0.000 2.463 207 D HA -0.042 4.597 4.640 -0.001 0.000 0.224 207 D C -0.529 175.841 176.300 0.118 0.000 1.174 207 D CA -0.588 53.451 54.000 0.064 0.000 0.829 207 D CB -0.429 40.372 40.800 0.002 0.000 0.993 207 D HN 0.134 nan 8.370 nan 0.000 0.497 208 Y N 0.373 120.603 120.300 -0.117 0.000 3.721 208 Y HA -0.303 4.247 4.550 -0.001 0.000 0.218 208 Y C 1.618 177.353 175.900 -0.276 0.000 1.188 208 Y CA 1.034 58.996 58.100 -0.229 0.000 1.607 208 Y CB -2.646 35.652 38.460 -0.270 0.000 1.496 208 Y HN 0.313 nan 8.280 nan 0.000 0.626 209 T N -5.690 108.800 114.554 -0.107 0.000 3.113 209 T HA 0.302 4.652 4.350 -0.001 0.000 0.256 209 T C 0.614 175.219 174.700 -0.158 0.000 1.131 209 T CA 0.739 62.776 62.100 -0.105 0.000 1.074 209 T CB 0.395 69.228 68.868 -0.058 0.000 0.944 209 T HN 0.202 nan 8.240 nan 0.000 0.516 210 S N 0.313 115.880 115.700 -0.222 0.000 2.571 210 S HA 0.701 5.171 4.470 -0.001 0.000 0.284 210 S C -1.065 173.337 174.600 -0.330 0.000 1.128 210 S CA -0.664 57.395 58.200 -0.234 0.000 0.970 210 S CB 2.163 65.263 63.200 -0.167 0.000 1.039 210 S HN 0.233 nan 8.310 nan 0.000 0.485 211 V N 2.501 122.197 119.914 -0.362 0.000 2.971 211 V HA 0.571 4.690 4.120 -0.001 0.000 0.309 211 V C -0.688 175.300 176.094 -0.177 0.000 1.130 211 V CA -0.782 61.295 62.300 -0.372 0.000 0.964 211 V CB 2.205 33.531 31.823 -0.829 0.000 1.029 211 V HN 0.856 nan 8.190 nan 0.000 0.427 212 E N 2.156 122.307 120.200 -0.083 0.000 2.234 212 E HA 0.625 4.974 4.350 -0.001 0.000 0.266 212 E C -1.409 175.234 176.600 0.071 0.000 0.877 212 E CA -0.562 55.832 56.400 -0.010 0.000 0.758 212 E CB 1.997 31.681 29.700 -0.028 0.000 1.170 212 E HN 0.739 nan 8.360 nan 0.000 0.415 213 Q N 2.077 121.945 119.800 0.113 0.000 2.375 213 Q HA 0.473 4.812 4.340 -0.001 0.000 0.271 213 Q C -1.386 174.691 176.000 0.128 0.000 1.074 213 Q CA -0.879 55.024 55.803 0.167 0.000 0.808 213 Q CB 2.595 31.487 28.738 0.257 0.000 1.327 213 Q HN 0.561 nan 8.270 nan 0.000 0.441 214 C N 1.766 121.142 119.300 0.127 0.000 2.379 214 C HA 0.665 5.125 4.460 -0.001 0.000 0.323 214 C C -0.861 174.192 174.990 0.106 0.000 1.262 214 C CA -0.019 59.058 59.018 0.098 0.000 1.581 214 C CB 0.897 28.685 27.740 0.081 0.000 2.221 214 C HN 1.007 nan 8.230 nan 0.000 0.497 215 E N 4.901 125.153 120.200 0.087 0.000 2.290 215 E HA 0.592 4.942 4.350 -0.001 0.000 0.274 215 E C -1.514 175.120 176.600 0.057 0.000 0.889 215 E CA -0.579 55.865 56.400 0.075 0.000 0.760 215 E CB 1.395 31.143 29.700 0.080 0.000 1.206 215 E HN 0.683 nan 8.360 nan 0.000 0.419 216 I N 2.859 123.448 120.570 0.031 0.000 2.389 216 I HA 0.336 4.505 4.170 -0.001 0.000 0.288 216 I C -0.654 175.453 176.117 -0.016 0.000 0.999 216 I CA -0.656 60.657 61.300 0.022 0.000 1.129 216 I CB 1.340 39.348 38.000 0.013 0.000 1.288 216 I HN 0.371 nan 8.210 nan 0.000 0.444 217 S N 7.403 123.102 115.700 -0.002 0.000 2.561 217 S HA 0.729 5.198 4.470 -0.001 0.000 0.303 217 S C -0.367 174.202 174.600 -0.051 0.000 1.110 217 S CA -0.499 57.676 58.200 -0.041 0.000 1.034 217 S CB 1.965 65.154 63.200 -0.019 0.000 1.010 217 S HN 0.378 nan 8.310 nan 0.000 0.482 218 I N 2.284 122.798 120.570 -0.094 0.000 2.478 218 I HA 0.546 4.715 4.170 -0.001 0.000 0.287 218 I C 0.072 176.078 176.117 -0.186 0.000 1.042 218 I CA -0.858 60.371 61.300 -0.117 0.000 1.067 218 I CB 1.786 39.742 38.000 -0.073 0.000 1.233 218 I HN 0.678 nan 8.210 nan 0.000 0.431 219 A N 6.772 129.388 122.820 -0.339 0.000 2.322 219 A HA 0.923 5.243 4.320 -0.001 0.000 0.269 219 A C -0.097 177.368 177.584 -0.197 0.000 1.094 219 A CA -0.237 51.548 52.037 -0.420 0.000 0.807 219 A CB 0.727 18.997 19.000 -1.217 0.000 1.047 219 A HN 0.924 nan 8.150 nan 0.000 0.487 220 R N 0.184 120.655 120.500 -0.049 0.000 2.712 220 R HA 0.508 4.848 4.340 -0.001 0.000 0.272 220 R C -1.318 175.064 176.300 0.136 0.000 1.032 220 R CA -1.005 55.107 56.100 0.020 0.000 0.874 220 R CB 0.938 31.240 30.300 0.003 0.000 1.256 220 R HN 0.533 nan 8.270 nan 0.000 0.468 221 K N 0.639 121.112 120.400 0.121 0.000 2.098 221 K HA 0.389 4.709 4.320 -0.001 0.000 0.244 221 K C -2.312 174.400 176.600 0.186 0.000 1.014 221 K CA -1.889 54.509 56.287 0.186 0.000 0.917 221 K CB 0.582 33.157 32.500 0.126 0.000 1.072 221 K HN 0.389 nan 8.250 nan 0.000 0.477 222 P HA -0.112 nan 4.420 nan 0.000 0.265 222 P C 0.585 177.900 177.300 0.025 0.000 1.187 222 P CA 0.079 63.266 63.100 0.145 0.000 0.766 222 P CB 0.480 32.318 31.700 0.230 0.000 0.820 223 V N 2.983 122.856 119.914 -0.067 0.000 2.270 223 V HA -0.121 3.999 4.120 -0.001 0.000 0.245 223 V C 1.053 177.134 176.094 -0.022 0.000 1.043 223 V CA 1.557 63.825 62.300 -0.054 0.000 1.014 223 V CB -0.236 31.532 31.823 -0.091 0.000 0.645 223 V HN 0.308 nan 8.190 nan 0.000 0.447 224 V N 0.630 120.532 119.914 -0.020 0.000 2.328 224 V HA 0.799 4.918 4.120 -0.001 0.000 0.278 224 V C 0.047 176.152 176.094 0.018 0.000 1.021 224 V CA 0.258 62.556 62.300 -0.003 0.000 0.838 224 V CB 0.552 32.369 31.823 -0.010 0.000 0.999 224 V HN 0.432 nan 8.190 nan 0.000 0.447 225 A N 0.000 122.834 122.820 0.023 0.000 2.254 225 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 225 A CA 0.000 52.057 52.037 0.033 0.000 0.836 225 A CB 0.000 19.032 19.000 0.053 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486