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 1onq_1_C DATA FIRST_RESID 7 DATA SEQUENCE PLSFHVIWIA SFYNHSWKQN LVSGWLSDLQ THTWDSNSST IVFLWPWSRG DATA SEQUENCE NFSNEEWKEL ETLFRIRTIR SFEGIRRYAH ELQFEYPFEI QVTGGCELHS DATA SEQUENCE GKVSGSFLQL AYQGSDFVSF QNNSWLPYPV AGNMAKHFCK VLNQNQHEND DATA SEQUENCE ITHNLLSDTC PRFILGLLDA GKAHLQRQVK PEAWLSHGPS PGPGHLQLVc DATA SEQUENCE HVSGFYPKPV WVMWMRGEQE QQGTQRGDIL PSADGTWYLR ATLEVAAGEA DATA SEQUENCE ADLScRVKHS SLEGQDIVLY WHH 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.276 177.300 -0.041 0.000 1.155 7 P CA 0.000 62.960 63.100 -0.233 0.000 0.800 7 P CB 0.000 31.596 31.700 -0.174 0.000 0.726 8 L N 0.276 121.502 121.223 0.004 0.000 2.479 8 L HA 0.490 4.836 4.340 0.010 0.000 0.270 8 L C 0.608 177.578 176.870 0.166 0.000 1.236 8 L CA 0.656 55.548 54.840 0.086 0.000 0.823 8 L CB 0.444 42.548 42.059 0.075 0.000 1.098 8 L HN 0.111 nan 8.230 nan 0.000 0.500 9 S N 0.796 116.635 115.700 0.233 0.000 2.560 9 S HA 0.487 4.963 4.470 0.010 0.000 0.283 9 S C -1.518 173.313 174.600 0.385 0.000 1.141 9 S CA -0.680 57.725 58.200 0.341 0.000 0.902 9 S CB 0.760 64.184 63.200 0.374 0.000 1.104 9 S HN 0.358 nan 8.310 nan 0.000 0.454 10 F N 6.674 126.786 119.950 0.271 0.000 2.507 10 F HA 0.731 5.264 4.527 0.011 0.000 0.325 10 F C -0.366 175.612 175.800 0.296 0.000 1.116 10 F CA -0.334 57.800 58.000 0.223 0.000 0.930 10 F CB 1.317 40.477 39.000 0.265 0.000 1.146 10 F HN 0.794 nan 8.300 nan 0.000 0.447 11 H N 3.993 122.790 119.070 -0.455 0.000 2.930 11 H HA 0.627 5.190 4.556 0.010 0.000 0.371 11 H C -1.816 173.298 175.328 -0.355 0.000 1.169 11 H CA -1.189 54.699 56.048 -0.267 0.000 1.157 11 H CB 1.092 30.987 29.762 0.222 0.000 1.789 11 H HN 0.410 nan 8.280 nan 0.000 0.547 12 V N 4.084 124.020 119.914 0.037 0.000 2.465 12 V HA 0.237 4.363 4.120 0.010 0.000 0.279 12 V C 0.975 177.264 176.094 0.325 0.000 1.045 12 V CA -0.668 61.763 62.300 0.219 0.000 0.938 12 V CB 0.765 32.752 31.823 0.273 0.000 0.986 12 V HN 0.659 nan 8.190 nan 0.000 0.467 13 I N 0.880 121.690 120.570 0.401 0.000 2.648 13 I HA 0.698 4.875 4.170 0.010 0.000 0.304 13 I C -1.314 175.045 176.117 0.405 0.000 1.009 13 I CA -0.703 60.806 61.300 0.348 0.000 1.114 13 I CB 2.070 40.227 38.000 0.262 0.000 1.293 13 I HN 0.662 nan 8.210 nan 0.000 0.449 14 W N 6.649 128.029 121.300 0.133 0.000 2.600 14 W HA 0.709 5.375 4.660 0.011 0.000 0.325 14 W C -1.735 174.833 176.519 0.081 0.000 1.034 14 W CA -1.400 56.003 57.345 0.096 0.000 1.226 14 W CB 1.388 30.893 29.460 0.075 0.000 1.379 14 W HN 0.364 nan 8.180 nan 0.000 0.466 15 I N 6.022 126.481 120.570 -0.186 0.000 2.411 15 I HA 0.499 4.675 4.170 0.010 0.000 0.284 15 I C -0.101 175.636 176.117 -0.634 0.000 1.012 15 I CA -0.812 60.294 61.300 -0.322 0.000 1.119 15 I CB 1.124 39.052 38.000 -0.121 0.000 1.261 15 I HN 0.515 nan 8.210 nan 0.000 0.448 16 A N 4.483 126.797 122.820 -0.844 0.000 2.304 16 A HA 0.797 5.124 4.320 0.010 0.000 0.314 16 A C -0.479 176.780 177.584 -0.542 0.000 1.187 16 A CA -0.429 51.107 52.037 -0.836 0.000 0.810 16 A CB 0.951 19.240 19.000 -1.185 0.000 1.183 16 A HN 0.557 nan 8.150 nan 0.000 0.487 17 S N 1.618 116.961 115.700 -0.594 0.000 2.498 17 S HA 0.636 5.112 4.470 0.010 0.000 0.317 17 S C -1.145 172.981 174.600 -0.790 0.000 1.090 17 S CA -0.196 57.613 58.200 -0.652 0.000 1.089 17 S CB 0.308 63.154 63.200 -0.590 0.000 0.997 17 S HN 0.465 nan 8.310 nan 0.000 0.470 18 F N 2.988 122.502 119.950 -0.727 0.000 2.311 18 F HA 0.423 4.956 4.527 0.010 0.000 0.371 18 F C 0.317 175.952 175.800 -0.274 0.000 1.083 18 F CA -0.733 56.965 58.000 -0.502 0.000 1.113 18 F CB 0.302 38.722 39.000 -0.967 0.000 1.349 18 F HN 0.567 nan 8.300 nan 0.000 0.470 19 Y N 0.685 121.141 120.300 0.259 0.000 2.266 19 Y HA 0.132 4.689 4.550 0.011 0.000 0.294 19 Y C 1.014 177.052 175.900 0.231 0.000 1.127 19 Y CA 0.214 58.443 58.100 0.214 0.000 1.140 19 Y CB -0.274 38.255 38.460 0.114 0.000 1.071 19 Y HN 0.333 nan 8.280 nan 0.000 0.525 20 N N -1.939 116.967 118.700 0.344 0.000 2.671 20 N HA 0.173 4.920 4.740 0.010 0.000 0.303 20 N C 0.652 176.091 175.510 -0.118 0.000 1.277 20 N CA -0.424 52.669 53.050 0.071 0.000 0.933 20 N CB 0.448 38.951 38.487 0.026 0.000 1.190 20 N HN 0.099 nan 8.380 nan 0.000 0.600 21 H N -0.852 118.055 119.070 -0.271 0.000 2.321 21 H HA 0.022 4.584 4.556 0.011 0.000 0.300 21 H C 0.106 175.349 175.328 -0.142 0.000 1.087 21 H CA 1.027 56.858 56.048 -0.362 0.000 1.319 21 H CB 0.283 29.932 29.762 -0.189 0.000 1.379 21 H HN 0.251 nan 8.280 nan 0.000 0.501 22 S N -1.072 114.690 115.700 0.104 0.000 2.843 22 S HA 0.093 4.569 4.470 0.010 0.000 0.249 22 S C -1.026 173.678 174.600 0.175 0.000 1.047 22 S CA -0.468 57.801 58.200 0.114 0.000 1.042 22 S CB 0.322 63.582 63.200 0.099 0.000 0.936 22 S HN 0.328 nan 8.310 nan 0.000 0.531 23 W N 3.272 124.583 121.300 0.018 0.000 2.781 23 W HA 0.594 5.261 4.660 0.011 0.000 0.333 23 W C -1.176 175.370 176.519 0.044 0.000 1.047 23 W CA -0.481 56.887 57.345 0.038 0.000 1.236 23 W CB 0.965 30.446 29.460 0.034 0.000 1.394 23 W HN 0.034 nan 8.180 nan 0.000 0.466 24 K N 3.777 123.987 120.400 -0.318 0.000 2.568 24 K HA 0.484 4.811 4.320 0.010 0.000 0.273 24 K C -1.701 174.640 176.600 -0.430 0.000 0.951 24 K CA -1.187 54.949 56.287 -0.251 0.000 0.854 24 K CB 2.369 34.670 32.500 -0.331 0.000 1.424 24 K HN 0.489 nan 8.250 nan 0.000 0.427 25 Q N 1.402 121.038 119.800 -0.274 0.000 2.377 25 Q HA 0.356 4.703 4.340 0.010 0.000 0.271 25 Q C -1.475 174.274 176.000 -0.417 0.000 1.077 25 Q CA -0.855 54.767 55.803 -0.302 0.000 0.820 25 Q CB 1.840 30.521 28.738 -0.095 0.000 1.347 25 Q HN 0.633 nan 8.270 nan 0.000 0.444 26 N N 4.156 122.588 118.700 -0.447 0.000 2.533 26 N HA 0.379 5.125 4.740 0.010 0.000 0.289 26 N C -1.997 173.425 175.510 -0.148 0.000 1.103 26 N CA -0.196 52.554 53.050 -0.499 0.000 0.877 26 N CB 1.071 39.056 38.487 -0.837 0.000 1.419 26 N HN 0.628 nan 8.380 nan 0.000 0.517 27 L N 2.845 124.035 121.223 -0.055 0.000 2.376 27 L HA 0.606 4.952 4.340 0.010 0.000 0.275 27 L C -0.683 176.355 176.870 0.280 0.000 0.987 27 L CA -0.973 53.931 54.840 0.107 0.000 0.828 27 L CB 2.142 44.243 42.059 0.071 0.000 1.249 27 L HN 0.108 nan 8.230 nan 0.000 0.409 28 V N 1.636 121.760 119.914 0.350 0.000 2.604 28 V HA 0.801 4.927 4.120 0.010 0.000 0.305 28 V C -0.259 176.051 176.094 0.360 0.000 1.043 28 V CA -0.458 62.082 62.300 0.400 0.000 0.888 28 V CB 1.983 34.022 31.823 0.360 0.000 0.995 28 V HN 0.907 nan 8.190 nan 0.000 0.429 29 S N 1.914 117.845 115.700 0.384 0.000 2.565 29 S HA 0.850 5.326 4.470 0.010 0.000 0.269 29 S C -0.489 174.337 174.600 0.377 0.000 1.153 29 S CA -0.339 58.055 58.200 0.324 0.000 0.835 29 S CB 1.753 65.144 63.200 0.318 0.000 1.122 29 S HN 1.256 nan 8.310 nan 0.000 0.462 30 G N -0.201 108.739 108.800 0.233 0.000 2.420 30 G HA2 0.686 4.653 3.960 0.010 0.000 0.331 30 G HA3 0.686 4.653 3.960 0.010 0.000 0.331 30 G C -1.900 173.052 174.900 0.087 0.000 1.168 30 G CA -0.826 44.454 45.100 0.300 0.000 0.936 30 G HN 0.578 nan 8.290 nan 0.000 0.479 31 W N 0.695 121.939 121.300 -0.094 0.000 3.129 31 W HA 0.470 5.137 4.660 0.011 0.000 0.333 31 W C -0.986 175.518 176.519 -0.025 0.000 1.141 31 W CA -0.796 56.540 57.345 -0.014 0.000 1.224 31 W CB 2.251 31.651 29.460 -0.101 0.000 1.393 31 W HN 0.401 nan 8.180 nan 0.000 0.499 32 L N 4.233 125.743 121.223 0.479 0.000 2.360 32 L HA 0.521 4.868 4.340 0.010 0.000 0.265 32 L C 0.605 177.689 176.870 0.358 0.000 1.066 32 L CA 0.371 55.482 54.840 0.452 0.000 0.929 32 L CB -0.536 41.797 42.059 0.457 0.000 1.306 32 L HN 0.642 nan 8.230 nan 0.000 0.434 33 S N 1.952 117.814 115.700 0.269 0.000 4.116 33 S HA -0.299 4.177 4.470 0.010 0.000 0.623 33 S C 0.836 175.667 174.600 0.385 0.000 1.933 33 S CA 1.053 59.430 58.200 0.295 0.000 4.224 33 S CB -0.972 62.382 63.200 0.257 0.000 0.208 33 S HN 0.688 nan 8.310 nan 0.000 0.527 34 D N 1.625 122.281 120.400 0.427 0.000 2.347 34 D HA 0.235 4.881 4.640 0.010 0.000 0.213 34 D C 0.408 177.125 176.300 0.695 0.000 0.985 34 D CA 0.296 54.607 54.000 0.519 0.000 0.879 34 D CB -0.205 40.946 40.800 0.586 0.000 0.919 34 D HN 0.251 nan 8.370 nan 0.000 0.526 35 L N 1.678 123.272 121.223 0.617 0.000 2.257 35 L HA 0.177 4.523 4.340 0.010 0.000 0.290 35 L C 0.035 177.111 176.870 0.344 0.000 1.044 35 L CA -0.334 54.807 54.840 0.501 0.000 0.810 35 L CB 1.229 43.549 42.059 0.436 0.000 1.193 35 L HN -0.229 nan 8.230 nan 0.000 0.425 36 Q N 2.210 121.966 119.800 -0.073 0.000 2.289 36 Q HA 0.122 4.468 4.340 0.010 0.000 0.273 36 Q C 0.342 176.224 176.000 -0.196 0.000 1.029 36 Q CA 0.741 56.092 55.803 -0.753 0.000 0.896 36 Q CB 0.872 28.873 28.738 -1.228 0.000 1.182 36 Q HN 0.876 nan 8.270 nan 0.000 0.385 37 T N -0.400 114.038 114.554 -0.194 0.000 2.959 37 T HA 0.201 4.558 4.350 0.010 0.000 0.254 37 T C -0.211 174.173 174.700 -0.526 0.000 1.003 37 T CA -0.056 61.934 62.100 -0.183 0.000 0.950 37 T CB 0.227 69.039 68.868 -0.094 0.000 1.090 37 T HN 0.666 nan 8.240 nan 0.000 0.503 38 H N -0.267 118.747 119.070 -0.094 0.000 2.996 38 H HA 0.716 5.278 4.556 0.010 0.000 0.368 38 H C -1.236 173.993 175.328 -0.165 0.000 1.185 38 H CA -0.637 55.336 56.048 -0.125 0.000 1.160 38 H CB 2.359 32.120 29.762 -0.001 0.000 1.820 38 H HN 0.019 nan 8.280 nan 0.000 0.547 39 T N 1.813 116.339 114.554 -0.047 0.000 2.912 39 T HA 0.141 4.497 4.350 0.010 0.000 0.299 39 T C -1.523 173.179 174.700 0.003 0.000 1.052 39 T CA -0.737 61.351 62.100 -0.021 0.000 0.996 39 T CB 1.064 69.874 68.868 -0.097 0.000 1.070 39 T HN 0.452 nan 8.240 nan 0.000 0.465 40 W N 4.486 125.731 121.300 -0.092 0.000 2.332 40 W HA 0.374 5.040 4.660 0.010 0.000 0.306 40 W C -0.950 175.520 176.519 -0.081 0.000 1.149 40 W CA -0.472 56.812 57.345 -0.103 0.000 1.271 40 W CB 0.755 30.218 29.460 0.005 0.000 1.243 40 W HN 0.584 nan 8.180 nan 0.000 0.459 41 D N 3.609 123.630 120.400 -0.633 0.000 2.380 41 D HA 0.117 4.763 4.640 0.010 0.000 0.230 41 D C 0.963 176.857 176.300 -0.677 0.000 1.154 41 D CA 0.213 53.903 54.000 -0.515 0.000 0.859 41 D CB 1.609 42.165 40.800 -0.407 0.000 1.045 41 D HN 0.220 nan 8.370 nan 0.000 0.495 42 S N 2.865 118.327 115.700 -0.397 0.000 2.402 42 S HA -0.131 4.345 4.470 0.010 0.000 0.229 42 S C 1.606 176.091 174.600 -0.192 0.000 1.021 42 S CA 0.572 58.628 58.200 -0.240 0.000 0.974 42 S CB -0.058 63.115 63.200 -0.045 0.000 0.800 42 S HN 0.533 nan 8.310 nan 0.000 0.484 43 N N 1.877 120.467 118.700 -0.184 0.000 2.025 43 N HA -0.090 4.656 4.740 0.010 0.000 0.194 43 N C 1.916 177.332 175.510 -0.155 0.000 1.044 43 N CA 1.852 54.820 53.050 -0.136 0.000 0.851 43 N CB -0.770 37.645 38.487 -0.121 0.000 1.036 43 N HN 0.560 nan 8.380 nan 0.000 0.422 44 S N -0.926 114.640 115.700 -0.223 0.000 2.528 44 S HA 0.130 4.607 4.470 0.010 0.000 0.219 44 S C 0.651 175.090 174.600 -0.268 0.000 0.985 44 S CA 0.321 58.392 58.200 -0.215 0.000 0.914 44 S CB 0.101 63.170 63.200 -0.218 0.000 0.776 44 S HN 0.214 nan 8.310 nan 0.000 0.526 45 S N 1.267 116.717 115.700 -0.417 0.000 3.797 45 S HA -0.126 4.350 4.470 0.010 0.000 0.374 45 S C 0.052 174.252 174.600 -0.667 0.000 0.970 45 S CA 0.729 58.632 58.200 -0.495 0.000 1.177 45 S CB -2.043 61.118 63.200 -0.065 0.000 0.891 45 S HN 1.328 nan 8.310 nan 0.000 0.491 46 T N -0.786 113.159 114.554 -1.014 0.000 2.883 46 T HA 0.726 5.083 4.350 0.010 0.000 0.301 46 T C -0.199 174.063 174.700 -0.730 0.000 1.158 46 T CA -1.005 60.694 62.100 -0.668 0.000 1.007 46 T CB 1.282 69.926 68.868 -0.373 0.000 1.186 46 T HN 0.264 nan 8.240 nan 0.000 0.499 47 I N 1.945 122.270 120.570 -0.407 0.000 2.416 47 I HA 0.334 4.510 4.170 0.010 0.000 0.288 47 I C -0.157 175.499 176.117 -0.769 0.000 1.051 47 I CA -0.773 60.228 61.300 -0.498 0.000 1.375 47 I CB 1.245 38.867 38.000 -0.630 0.000 1.407 47 I HN 0.416 nan 8.210 nan 0.000 0.516 48 V N 7.536 127.092 119.914 -0.596 0.000 2.406 48 V HA 0.204 4.331 4.120 0.010 0.000 0.272 48 V C -0.229 175.527 176.094 -0.564 0.000 1.043 48 V CA -0.426 61.563 62.300 -0.518 0.000 0.915 48 V CB 0.571 32.196 31.823 -0.331 0.000 0.988 48 V HN 0.324 nan 8.190 nan 0.000 0.466 49 F N 5.321 125.123 119.950 -0.246 0.000 2.404 49 F HA 0.371 4.904 4.527 0.010 0.000 0.359 49 F C 1.127 176.702 175.800 -0.375 0.000 1.134 49 F CA -0.568 57.256 58.000 -0.294 0.000 1.160 49 F CB 0.569 39.390 39.000 -0.298 0.000 1.186 49 F HN 0.345 nan 8.300 nan 0.000 0.526 50 L N 1.633 122.652 121.223 -0.341 0.000 2.291 50 L HA -0.011 4.335 4.340 0.010 0.000 0.214 50 L C -0.127 176.210 176.870 -0.887 0.000 1.120 50 L CA 0.779 55.264 54.840 -0.592 0.000 0.799 50 L CB -0.118 41.540 42.059 -0.668 0.000 0.925 50 L HN 0.486 nan 8.230 nan 0.000 0.446 51 W N -1.395 119.558 121.300 -0.579 0.000 2.781 51 W HA 0.351 5.017 4.660 0.010 0.000 0.345 51 W C -1.683 174.469 176.519 -0.612 0.000 1.085 51 W CA -1.599 55.280 57.345 -0.776 0.000 1.198 51 W CB 0.239 28.727 29.460 -1.620 0.000 1.423 51 W HN -0.383 nan 8.180 nan 0.000 0.532 52 P HA -0.161 nan 4.420 nan 0.000 0.223 52 P C 0.869 178.155 177.300 -0.024 0.000 1.144 52 P CA 1.591 64.645 63.100 -0.076 0.000 0.783 52 P CB 0.005 31.734 31.700 0.048 0.000 0.771 53 W N -2.785 118.537 121.300 0.037 0.000 3.132 53 W HA 0.417 5.083 4.660 0.010 0.000 0.364 53 W C 0.528 177.041 176.519 -0.009 0.000 1.129 53 W CA -0.240 57.096 57.345 -0.014 0.000 1.815 53 W CB -1.219 28.214 29.460 -0.045 0.000 1.099 53 W HN -0.182 nan 8.180 nan 0.000 0.605 54 S N 1.505 117.078 115.700 -0.213 0.000 2.447 54 S HA -0.105 4.371 4.470 0.010 0.000 0.233 54 S C 1.834 176.587 174.600 0.256 0.000 1.006 54 S CA 0.917 59.063 58.200 -0.090 0.000 0.957 54 S CB -0.268 62.802 63.200 -0.217 0.000 0.773 54 S HN 0.277 nan 8.310 nan 0.000 0.507 55 R N 0.791 121.258 120.500 -0.055 0.000 2.189 55 R HA 0.070 4.416 4.340 0.010 0.000 0.223 55 R C 1.713 178.325 176.300 0.519 0.000 1.092 55 R CA 0.499 56.662 56.100 0.104 0.000 0.989 55 R CB -0.447 29.740 30.300 -0.189 0.000 0.876 55 R HN 0.456 nan 8.270 nan 0.000 0.457 56 G N 1.460 110.407 108.800 0.246 0.000 2.566 56 G HA2 -0.396 3.570 3.960 0.010 0.000 0.280 56 G HA3 -0.396 3.570 3.960 0.010 0.000 0.280 56 G C 0.063 175.030 174.900 0.112 0.000 1.225 56 G CA 0.324 45.446 45.100 0.037 0.000 0.966 56 G HN 0.522 nan 8.290 nan 0.000 0.560 57 N N 0.472 119.229 118.700 0.095 0.000 2.279 57 N HA 0.254 5.001 4.740 0.010 0.000 0.226 57 N C 0.145 175.871 175.510 0.360 0.000 1.126 57 N CA -0.195 52.967 53.050 0.186 0.000 0.846 57 N CB -0.177 38.389 38.487 0.130 0.000 1.050 57 N HN 0.499 nan 8.380 nan 0.000 0.502 58 F N 1.449 121.456 119.950 0.095 0.000 2.412 58 F HA 0.196 4.730 4.527 0.011 0.000 0.348 58 F C 1.429 177.247 175.800 0.029 0.000 1.102 58 F CA -1.225 56.727 58.000 -0.081 0.000 1.196 58 F CB 0.981 39.646 39.000 -0.558 0.000 1.144 58 F HN 0.022 nan 8.300 nan 0.000 0.541 59 S N 2.082 117.843 115.700 0.102 0.000 2.624 59 S HA 0.121 4.597 4.470 0.010 0.000 0.263 59 S C 0.784 175.507 174.600 0.206 0.000 1.287 59 S CA -0.878 57.395 58.200 0.123 0.000 0.990 59 S CB 0.965 64.186 63.200 0.034 0.000 0.950 59 S HN 0.606 nan 8.310 nan 0.000 0.561 60 N N 1.183 120.003 118.700 0.199 0.000 2.104 60 N HA -0.111 4.635 4.740 0.010 0.000 0.190 60 N C 1.573 177.205 175.510 0.202 0.000 1.024 60 N CA 1.627 54.817 53.050 0.234 0.000 0.853 60 N CB -0.762 37.813 38.487 0.146 0.000 1.008 60 N HN 0.849 nan 8.380 nan 0.000 0.424 61 E N 1.020 121.285 120.200 0.107 0.000 2.077 61 E HA -0.165 4.191 4.350 0.010 0.000 0.193 61 E C 1.798 178.421 176.600 0.039 0.000 0.989 61 E CA 1.145 57.585 56.400 0.066 0.000 0.800 61 E CB -0.105 29.609 29.700 0.023 0.000 0.746 61 E HN 0.485 nan 8.360 nan 0.000 0.452 62 E N -1.129 119.043 120.200 -0.046 0.000 2.106 62 E HA -0.172 4.185 4.350 0.010 0.000 0.192 62 E C 1.714 178.252 176.600 -0.103 0.000 0.984 62 E CA 1.130 57.411 56.400 -0.197 0.000 0.806 62 E CB -0.277 29.123 29.700 -0.501 0.000 0.750 62 E HN 0.433 nan 8.360 nan 0.000 0.458 63 W N 0.456 121.814 121.300 0.096 0.000 2.402 63 W HA -0.089 4.577 4.660 0.010 0.000 0.286 63 W C 2.250 178.849 176.519 0.133 0.000 1.221 63 W CA 0.272 57.724 57.345 0.179 0.000 1.257 63 W CB 0.206 29.835 29.460 0.282 0.000 1.120 63 W HN -0.002 nan 8.180 nan 0.000 0.551 64 K N 0.442 121.044 120.400 0.335 0.000 2.057 64 K HA -0.195 4.132 4.320 0.010 0.000 0.206 64 K C 1.694 178.400 176.600 0.176 0.000 1.050 64 K CA 1.640 58.062 56.287 0.224 0.000 0.935 64 K CB -0.538 32.057 32.500 0.157 0.000 0.715 64 K HN -0.046 nan 8.250 nan 0.000 0.439 65 E N 0.131 120.404 120.200 0.122 0.000 2.150 65 E HA -0.078 4.278 4.350 0.010 0.000 0.193 65 E C 1.590 178.259 176.600 0.114 0.000 0.985 65 E CA 0.878 57.327 56.400 0.082 0.000 0.814 65 E CB -0.133 29.578 29.700 0.018 0.000 0.752 65 E HN 0.074 nan 8.360 nan 0.000 0.466 66 L N 0.686 122.001 121.223 0.153 0.000 2.156 66 L HA -0.036 4.311 4.340 0.010 0.000 0.208 66 L C 2.143 179.201 176.870 0.313 0.000 1.095 66 L CA 1.566 56.542 54.840 0.227 0.000 0.770 66 L CB -0.909 41.283 42.059 0.222 0.000 0.914 66 L HN 0.303 nan 8.230 nan 0.000 0.439 67 E N -0.775 119.606 120.200 0.302 0.000 2.106 67 E HA -0.165 4.191 4.350 0.010 0.000 0.192 67 E C 1.979 178.778 176.600 0.332 0.000 0.984 67 E CA 1.587 58.199 56.400 0.354 0.000 0.806 67 E CB 0.131 30.009 29.700 0.297 0.000 0.750 67 E HN 0.426 nan 8.360 nan 0.000 0.458 68 T N 1.626 116.315 114.554 0.225 0.000 2.777 68 T HA -0.114 4.242 4.350 0.010 0.000 0.266 68 T C 1.856 176.626 174.700 0.116 0.000 1.040 68 T CA 0.563 62.761 62.100 0.163 0.000 1.141 68 T CB -0.137 68.798 68.868 0.113 0.000 0.868 68 T HN 0.116 nan 8.240 nan 0.000 0.444 69 L N -0.333 120.953 121.223 0.105 0.000 2.017 69 L HA -0.074 4.272 4.340 0.010 0.000 0.208 69 L C 2.257 179.068 176.870 -0.098 0.000 1.073 69 L CA 1.761 56.606 54.840 0.009 0.000 0.745 69 L CB -0.394 41.673 42.059 0.014 0.000 0.894 69 L HN 0.295 nan 8.230 nan 0.000 0.432 70 F N -0.273 119.515 119.950 -0.269 0.000 2.186 70 F HA -0.217 4.316 4.527 0.010 0.000 0.299 70 F C 2.828 178.233 175.800 -0.658 0.000 1.090 70 F CA 1.276 58.902 58.000 -0.624 0.000 1.307 70 F CB -0.276 38.111 39.000 -1.023 0.000 1.019 70 F HN 0.042 nan 8.300 nan 0.000 0.489 71 R N 0.981 121.430 120.500 -0.086 0.000 2.080 71 R HA -0.206 4.140 4.340 0.010 0.000 0.236 71 R C 2.147 178.480 176.300 0.054 0.000 1.137 71 R CA 2.099 58.316 56.100 0.195 0.000 0.943 71 R CB -0.624 29.873 30.300 0.329 0.000 0.846 71 R HN 0.297 nan 8.270 nan 0.000 0.431 72 I N 0.153 120.724 120.570 0.002 0.000 2.202 72 I HA -0.223 3.953 4.170 0.010 0.000 0.242 72 I C 2.668 178.736 176.117 -0.081 0.000 1.091 72 I CA 1.260 62.551 61.300 -0.014 0.000 1.368 72 I CB -0.233 37.763 38.000 -0.007 0.000 1.058 72 I HN 0.203 nan 8.210 nan 0.000 0.410 73 R N 0.261 120.647 120.500 -0.191 0.000 2.115 73 R HA -0.106 4.240 4.340 0.010 0.000 0.226 73 R C 2.429 178.534 176.300 -0.327 0.000 1.100 73 R CA 1.900 57.837 56.100 -0.273 0.000 0.980 73 R CB -0.528 29.533 30.300 -0.398 0.000 0.875 73 R HN 0.511 nan 8.270 nan 0.000 0.445 74 T N -0.524 113.811 114.554 -0.366 0.000 2.788 74 T HA -0.084 4.272 4.350 0.010 0.000 0.268 74 T C 1.950 176.611 174.700 -0.065 0.000 1.044 74 T CA 1.092 62.986 62.100 -0.344 0.000 1.139 74 T CB -0.257 68.414 68.868 -0.328 0.000 0.867 74 T HN 0.118 nan 8.240 nan 0.000 0.454 75 I N 0.876 121.461 120.570 0.024 0.000 2.339 75 I HA 0.082 4.259 4.170 0.010 0.000 0.245 75 I C 3.025 179.247 176.117 0.176 0.000 1.096 75 I CA 0.903 62.303 61.300 0.166 0.000 1.408 75 I CB -0.392 37.698 38.000 0.150 0.000 1.092 75 I HN 0.116 nan 8.210 nan 0.000 0.423 76 R N 1.000 121.547 120.500 0.078 0.000 2.105 76 R HA -0.154 4.193 4.340 0.010 0.000 0.239 76 R C 2.269 178.627 176.300 0.098 0.000 1.135 76 R CA 1.917 58.063 56.100 0.076 0.000 0.967 76 R CB -0.085 30.228 30.300 0.022 0.000 0.861 76 R HN 0.223 nan 8.270 nan 0.000 0.442 77 S N 0.113 115.832 115.700 0.032 0.000 2.371 77 S HA -0.085 4.392 4.470 0.010 0.000 0.224 77 S C 1.389 176.224 174.600 0.392 0.000 1.029 77 S CA 0.917 59.141 58.200 0.039 0.000 0.978 77 S CB -0.389 62.596 63.200 -0.359 0.000 0.833 77 S HN 0.294 nan 8.310 nan 0.000 0.466 78 F N 2.594 122.733 119.950 0.315 0.000 2.046 78 F HA -0.118 4.415 4.527 0.010 0.000 0.297 78 F C 2.286 178.356 175.800 0.449 0.000 1.123 78 F CA 1.479 59.809 58.000 0.550 0.000 1.199 78 F CB -0.799 38.436 39.000 0.391 0.000 0.972 78 F HN 0.225 nan 8.300 nan 0.000 0.474 79 E N -0.535 119.871 120.200 0.343 0.000 2.085 79 E HA -0.202 4.154 4.350 0.010 0.000 0.194 79 E C 2.447 179.169 176.600 0.203 0.000 0.994 79 E CA 1.060 57.574 56.400 0.190 0.000 0.801 79 E CB -0.785 29.019 29.700 0.174 0.000 0.743 79 E HN 0.550 nan 8.360 nan 0.000 0.453 80 G N 1.111 110.056 108.800 0.243 0.000 2.418 80 G HA2 -0.245 3.721 3.960 0.010 0.000 0.217 80 G HA3 -0.245 3.721 3.960 0.010 0.000 0.217 80 G C 1.590 176.678 174.900 0.314 0.000 1.158 80 G CA 0.597 45.862 45.100 0.276 0.000 0.771 80 G HN 0.122 nan 8.290 nan 0.000 0.545 81 I N -0.016 120.727 120.570 0.288 0.000 2.252 81 I HA -0.092 4.084 4.170 0.010 0.000 0.245 81 I C 2.839 178.990 176.117 0.057 0.000 1.102 81 I CA 0.798 62.211 61.300 0.188 0.000 1.385 81 I CB -0.150 37.973 38.000 0.206 0.000 1.064 81 I HN 0.069 nan 8.210 nan 0.000 0.414 82 R N 1.899 122.442 120.500 0.072 0.000 2.083 82 R HA -0.222 4.124 4.340 0.010 0.000 0.237 82 R C 2.432 178.806 176.300 0.123 0.000 1.137 82 R CA 2.218 58.380 56.100 0.103 0.000 0.951 82 R CB -0.330 30.069 30.300 0.165 0.000 0.851 82 R HN 0.423 nan 8.270 nan 0.000 0.434 83 R N -1.507 119.059 120.500 0.111 0.000 2.148 83 R HA -0.102 4.245 4.340 0.010 0.000 0.223 83 R C 1.317 177.569 176.300 -0.079 0.000 1.088 83 R CA 1.368 57.483 56.100 0.026 0.000 0.985 83 R CB -0.495 29.802 30.300 -0.006 0.000 0.880 83 R HN 0.260 nan 8.270 nan 0.000 0.451 84 Y N 0.671 120.945 120.300 -0.044 0.000 2.511 84 Y HA 0.291 4.847 4.550 0.010 0.000 0.279 84 Y C 2.472 178.198 175.900 -0.290 0.000 1.157 84 Y CA 0.360 58.373 58.100 -0.146 0.000 1.300 84 Y CB 0.309 38.678 38.460 -0.152 0.000 1.052 84 Y HN 0.246 nan 8.280 nan 0.000 0.529 85 A N 0.131 122.889 122.820 -0.104 0.000 1.873 85 A HA -0.338 3.988 4.320 0.010 0.000 0.218 85 A C 1.984 179.429 177.584 -0.231 0.000 1.193 85 A CA 2.427 54.318 52.037 -0.244 0.000 0.629 85 A CB -1.047 17.916 19.000 -0.063 0.000 0.826 85 A HN 0.553 nan 8.150 nan 0.000 0.447 86 H N -0.216 118.765 119.070 -0.148 0.000 2.319 86 H HA -0.126 4.436 4.556 0.010 0.000 0.299 86 H C 1.956 177.192 175.328 -0.153 0.000 1.092 86 H CA 2.149 58.132 56.048 -0.108 0.000 1.302 86 H CB -0.419 29.316 29.762 -0.045 0.000 1.373 86 H HN 0.651 nan 8.280 nan 0.000 0.497 87 E N -0.337 119.691 120.200 -0.287 0.000 2.058 87 E HA -0.125 4.231 4.350 0.010 0.000 0.194 87 E C 1.837 178.291 176.600 -0.243 0.000 0.997 87 E CA 1.119 57.354 56.400 -0.275 0.000 0.801 87 E CB -0.006 29.623 29.700 -0.118 0.000 0.746 87 E HN 0.401 nan 8.360 nan 0.000 0.450 88 L N 0.362 121.326 121.223 -0.432 0.000 2.599 88 L HA 0.002 4.348 4.340 0.010 0.000 0.230 88 L C 0.413 176.889 176.870 -0.657 0.000 1.141 88 L CA 0.811 55.256 54.840 -0.658 0.000 0.877 88 L CB -0.458 40.773 42.059 -1.379 0.000 1.009 88 L HN 0.338 nan 8.230 nan 0.000 0.447 89 Q N -1.373 118.160 119.800 -0.445 0.000 2.494 89 Q HA -0.223 4.123 4.340 0.010 0.000 0.266 89 Q C -0.531 175.326 176.000 -0.239 0.000 1.053 89 Q CA 0.369 56.027 55.803 -0.241 0.000 1.029 89 Q CB -1.878 26.785 28.738 -0.125 0.000 1.423 89 Q HN 0.185 nan 8.270 nan 0.000 0.516 90 F N 1.752 121.370 119.950 -0.554 0.000 2.541 90 F HA 0.155 4.688 4.527 0.011 0.000 0.378 90 F C 1.124 176.578 175.800 -0.576 0.000 1.068 90 F CA -0.222 57.239 58.000 -0.898 0.000 1.199 90 F CB 0.388 38.320 39.000 -1.781 0.000 1.091 90 F HN 0.034 nan 8.300 nan 0.000 0.555 91 E N 3.277 123.449 120.200 -0.047 0.000 2.156 91 E HA 0.237 4.593 4.350 0.010 0.000 0.279 91 E C -1.236 175.538 176.600 0.290 0.000 0.965 91 E CA -0.655 55.817 56.400 0.121 0.000 0.789 91 E CB 0.730 30.525 29.700 0.158 0.000 1.098 91 E HN 0.420 nan 8.360 nan 0.000 0.397 92 Y N 4.394 124.950 120.300 0.426 0.000 2.425 92 Y HA 0.165 4.722 4.550 0.010 0.000 0.331 92 Y C -1.509 174.561 175.900 0.285 0.000 1.157 92 Y CA -1.552 56.799 58.100 0.418 0.000 1.372 92 Y CB 0.203 38.873 38.460 0.350 0.000 1.253 92 Y HN 0.429 nan 8.280 nan 0.000 0.536 93 P HA 0.233 nan 4.420 nan 0.000 0.285 93 P C -1.159 176.312 177.300 0.284 0.000 1.259 93 P CA -0.211 63.134 63.100 0.409 0.000 0.794 93 P CB 0.670 32.660 31.700 0.484 0.000 0.940 94 F N -0.779 119.184 119.950 0.021 0.000 2.650 94 F HA 0.743 5.276 4.527 0.010 0.000 0.320 94 F C -0.906 174.785 175.800 -0.182 0.000 1.091 94 F CA -1.206 56.701 58.000 -0.154 0.000 0.962 94 F CB 1.825 40.707 39.000 -0.196 0.000 1.363 94 F HN 0.182 nan 8.300 nan 0.000 0.482 95 E N 1.939 122.085 120.200 -0.090 0.000 2.272 95 E HA 0.498 4.855 4.350 0.010 0.000 0.269 95 E C -1.449 175.109 176.600 -0.070 0.000 0.877 95 E CA -0.921 55.387 56.400 -0.153 0.000 0.755 95 E CB 3.032 32.617 29.700 -0.192 0.000 1.192 95 E HN 0.423 nan 8.360 nan 0.000 0.422 96 I N 2.460 122.990 120.570 -0.068 0.000 2.433 96 I HA 0.279 4.455 4.170 0.010 0.000 0.292 96 I C -0.326 175.718 176.117 -0.122 0.000 1.001 96 I CA -0.557 60.708 61.300 -0.059 0.000 1.119 96 I CB 1.557 39.566 38.000 0.015 0.000 1.289 96 I HN 0.496 nan 8.210 nan 0.000 0.438 97 Q N 4.285 124.082 119.800 -0.004 0.000 2.365 97 Q HA 0.751 5.097 4.340 0.010 0.000 0.269 97 Q C -1.225 174.890 176.000 0.191 0.000 1.061 97 Q CA -0.691 55.139 55.803 0.044 0.000 0.816 97 Q CB 3.473 32.218 28.738 0.011 0.000 1.325 97 Q HN 0.403 nan 8.270 nan 0.000 0.446 98 V N 0.910 120.992 119.914 0.280 0.000 2.789 98 V HA 0.657 4.784 4.120 0.010 0.000 0.311 98 V C -0.687 175.565 176.094 0.264 0.000 1.073 98 V CA -0.651 61.847 62.300 0.330 0.000 0.921 98 V CB 2.219 34.313 31.823 0.452 0.000 1.009 98 V HN 0.813 nan 8.190 nan 0.000 0.426 99 T N 2.367 117.065 114.554 0.240 0.000 2.921 99 T HA 0.797 5.153 4.350 0.010 0.000 0.297 99 T C -0.402 174.496 174.700 0.329 0.000 1.013 99 T CA 0.055 62.300 62.100 0.242 0.000 0.990 99 T CB 1.300 70.228 68.868 0.101 0.000 1.023 99 T HN 1.200 nan 8.240 nan 0.000 0.447 100 G N 1.436 110.383 108.800 0.245 0.000 2.682 100 G HA2 0.771 4.737 3.960 0.010 0.000 0.300 100 G HA3 0.771 4.737 3.960 0.010 0.000 0.300 100 G C -0.242 174.538 174.900 -0.200 0.000 1.391 100 G CA -0.066 45.040 45.100 0.011 0.000 0.990 100 G HN 1.233 nan 8.290 nan 0.000 0.501 101 G N -1.014 107.322 108.800 -0.773 0.000 2.399 101 G HA2 0.618 4.584 3.960 0.010 0.000 0.256 101 G HA3 0.618 4.584 3.960 0.010 0.000 0.256 101 G C -0.606 173.829 174.900 -0.775 0.000 1.236 101 G CA 0.611 45.403 45.100 -0.514 0.000 0.914 101 G HN 2.064 nan 8.290 nan 0.000 0.482 102 C N -1.597 117.574 119.300 -0.215 0.000 3.236 102 C HA 0.959 5.426 4.460 0.010 0.000 0.312 102 C C -0.709 174.493 174.990 0.353 0.000 1.374 102 C CA -0.822 58.221 59.018 0.042 0.000 1.455 102 C CB 1.303 29.095 27.740 0.087 0.000 1.834 102 C HN 1.010 nan 8.230 nan 0.000 0.460 103 E N -0.320 120.091 120.200 0.352 0.000 2.336 103 E HA 0.744 5.100 4.350 0.010 0.000 0.267 103 E C -1.883 174.870 176.600 0.255 0.000 0.906 103 E CA -0.671 55.938 56.400 0.349 0.000 0.781 103 E CB 2.363 32.294 29.700 0.385 0.000 1.261 103 E HN 0.585 nan 8.360 nan 0.000 0.436 104 L N 1.805 123.158 121.223 0.217 0.000 2.376 104 L HA 0.334 4.681 4.340 0.010 0.000 0.275 104 L C -1.525 175.421 176.870 0.126 0.000 0.987 104 L CA -0.291 54.646 54.840 0.161 0.000 0.828 104 L CB 1.237 43.361 42.059 0.107 0.000 1.249 104 L HN 0.506 nan 8.230 nan 0.000 0.409 105 H N 2.761 121.871 119.070 0.065 0.000 2.595 105 H HA 0.398 4.960 4.556 0.010 0.000 0.313 105 H C 0.348 175.697 175.328 0.035 0.000 1.023 105 H CA 0.320 56.397 56.048 0.049 0.000 1.218 105 H CB 1.116 30.906 29.762 0.046 0.000 1.403 105 H HN 0.656 nan 8.280 nan 0.000 0.477 106 S N 2.133 117.867 115.700 0.057 0.000 3.682 106 S HA -0.220 4.256 4.470 0.010 0.000 0.354 106 S C 1.156 175.781 174.600 0.042 0.000 1.034 106 S CA 0.832 59.057 58.200 0.043 0.000 1.084 106 S CB -2.315 60.920 63.200 0.059 0.000 0.903 106 S HN 1.716 nan 8.310 nan 0.000 0.470 107 G N -0.744 108.078 108.800 0.037 0.000 2.198 107 G HA2 -0.273 3.693 3.960 0.010 0.000 0.257 107 G HA3 -0.273 3.693 3.960 0.010 0.000 0.257 107 G C -0.280 174.646 174.900 0.044 0.000 1.042 107 G CA 0.889 46.008 45.100 0.032 0.000 0.791 107 G HN 1.175 nan 8.290 nan 0.000 0.502 108 K N -1.269 119.172 120.400 0.068 0.000 2.495 108 K HA 0.633 4.959 4.320 0.010 0.000 0.268 108 K C 0.276 176.929 176.600 0.087 0.000 1.008 108 K CA -0.900 55.428 56.287 0.068 0.000 0.882 108 K CB 1.753 34.291 32.500 0.064 0.000 1.443 108 K HN 0.124 nan 8.250 nan 0.000 0.447 109 V N 3.086 123.044 119.914 0.074 0.000 2.393 109 V HA -0.047 4.079 4.120 0.010 0.000 0.257 109 V C 1.079 177.225 176.094 0.088 0.000 1.040 109 V CA 0.615 62.963 62.300 0.080 0.000 1.097 109 V CB 0.214 32.072 31.823 0.059 0.000 1.101 109 V HN 0.824 nan 8.190 nan 0.000 0.479 110 S N 3.283 119.059 115.700 0.127 0.000 2.377 110 S HA 0.290 4.767 4.470 0.010 0.000 0.223 110 S C 0.846 175.504 174.600 0.097 0.000 1.030 110 S CA 1.086 59.362 58.200 0.127 0.000 0.970 110 S CB 0.097 63.448 63.200 0.252 0.000 0.830 110 S HN 1.133 nan 8.310 nan 0.000 0.473 111 G N -0.922 107.955 108.800 0.129 0.000 2.321 111 G HA2 0.407 4.374 3.960 0.010 0.000 0.298 111 G HA3 0.407 4.374 3.960 0.010 0.000 0.298 111 G C -1.433 173.558 174.900 0.151 0.000 1.385 111 G CA -0.484 44.687 45.100 0.118 0.000 0.856 111 G HN 0.211 nan 8.290 nan 0.000 0.584 112 S N -1.170 114.597 115.700 0.113 0.000 2.634 112 S HA 0.955 5.431 4.470 0.010 0.000 0.296 112 S C -1.163 173.520 174.600 0.139 0.000 1.104 112 S CA -0.468 57.751 58.200 0.032 0.000 0.920 112 S CB 1.434 64.599 63.200 -0.060 0.000 1.111 112 S HN 1.403 nan 8.310 nan 0.000 0.493 113 F N 0.283 120.278 119.950 0.075 0.000 2.654 113 F HA 0.871 5.405 4.527 0.011 0.000 0.308 113 F C -1.753 174.093 175.800 0.076 0.000 1.108 113 F CA -1.245 56.796 58.000 0.068 0.000 0.957 113 F CB 1.043 40.086 39.000 0.071 0.000 1.309 113 F HN 0.395 nan 8.300 nan 0.000 0.446 114 L N 3.022 124.412 121.223 0.279 0.000 2.596 114 L HA 0.486 4.833 4.340 0.010 0.000 0.265 114 L C -1.771 175.264 176.870 0.276 0.000 0.962 114 L CA -0.064 54.905 54.840 0.215 0.000 0.891 114 L CB 1.966 44.050 42.059 0.042 0.000 1.248 114 L HN 0.806 nan 8.230 nan 0.000 0.410 115 Q N 4.880 124.875 119.800 0.326 0.000 2.347 115 Q HA 0.613 4.960 4.340 0.010 0.000 0.271 115 Q C -1.577 174.617 176.000 0.324 0.000 1.064 115 Q CA -0.819 55.164 55.803 0.300 0.000 0.800 115 Q CB 3.502 32.356 28.738 0.192 0.000 1.304 115 Q HN 0.681 nan 8.270 nan 0.000 0.438 116 L N 0.973 122.416 121.223 0.367 0.000 2.362 116 L HA 0.892 5.239 4.340 0.010 0.000 0.271 116 L C -1.493 175.562 176.870 0.307 0.000 1.002 116 L CA -0.488 54.574 54.840 0.369 0.000 0.818 116 L CB 1.807 44.155 42.059 0.482 0.000 1.298 116 L HN 0.822 nan 8.230 nan 0.000 0.420 117 A N 3.254 126.205 122.820 0.218 0.000 2.380 117 A HA 0.655 4.982 4.320 0.010 0.000 0.315 117 A C -2.099 175.526 177.584 0.069 0.000 1.101 117 A CA -0.404 51.719 52.037 0.143 0.000 0.771 117 A CB 1.381 20.410 19.000 0.048 0.000 1.287 117 A HN 0.693 nan 8.150 nan 0.000 0.436 118 Y N 1.166 121.361 120.300 -0.175 0.000 2.373 118 Y HA 0.437 4.993 4.550 0.011 0.000 0.336 118 Y C 0.215 175.976 175.900 -0.231 0.000 0.979 118 Y CA -0.501 57.354 58.100 -0.409 0.000 1.080 118 Y CB 1.463 39.338 38.460 -0.975 0.000 1.190 118 Y HN 0.820 nan 8.280 nan 0.000 0.446 119 Q N 4.325 123.700 119.800 -0.708 0.000 2.481 119 Q HA -0.212 4.134 4.340 0.010 0.000 0.272 119 Q C 1.007 176.861 176.000 -0.243 0.000 1.157 119 Q CA 1.568 57.043 55.803 -0.546 0.000 0.935 119 Q CB -1.884 26.401 28.738 -0.756 0.000 1.338 119 Q HN 1.687 nan 8.270 nan 0.000 0.494 120 G N -1.710 106.994 108.800 -0.161 0.000 2.159 120 G HA2 -0.291 3.676 3.960 0.010 0.000 0.256 120 G HA3 -0.291 3.676 3.960 0.010 0.000 0.256 120 G C 0.104 174.974 174.900 -0.049 0.000 0.977 120 G CA 0.418 45.468 45.100 -0.084 0.000 0.652 120 G HN 0.522 nan 8.290 nan 0.000 0.531 121 S N 0.148 115.829 115.700 -0.032 0.000 2.599 121 S HA 0.583 5.060 4.470 0.010 0.000 0.294 121 S C -0.568 174.027 174.600 -0.009 0.000 1.094 121 S CA -0.879 57.319 58.200 -0.003 0.000 0.931 121 S CB 1.854 65.092 63.200 0.062 0.000 1.093 121 S HN 0.248 nan 8.310 nan 0.000 0.488 122 D N 0.715 121.001 120.400 -0.189 0.000 2.506 122 D HA 0.129 4.776 4.640 0.010 0.000 0.234 122 D C -0.035 176.224 176.300 -0.068 0.000 1.143 122 D CA 0.676 54.444 54.000 -0.387 0.000 0.871 122 D CB 0.414 40.421 40.800 -1.321 0.000 1.190 122 D HN 0.525 nan 8.370 nan 0.000 0.459 123 F N 1.049 120.976 119.950 -0.039 0.000 2.102 123 F HA 0.084 4.617 4.527 0.010 0.000 0.254 123 F C -0.033 175.934 175.800 0.278 0.000 0.975 123 F CA -0.003 58.105 58.000 0.179 0.000 1.176 123 F CB 0.529 39.656 39.000 0.210 0.000 1.358 123 F HN 0.265 nan 8.300 nan 0.000 0.728 124 V N -0.104 120.030 119.914 0.368 0.000 3.159 124 V HA 0.853 4.979 4.120 0.010 0.000 0.308 124 V C -0.951 175.402 176.094 0.431 0.000 1.190 124 V CA -0.213 62.291 62.300 0.340 0.000 1.037 124 V CB 1.190 33.228 31.823 0.360 0.000 1.060 124 V HN 0.387 nan 8.190 nan 0.000 0.437 125 S N 1.595 117.551 115.700 0.427 0.000 2.556 125 S HA 0.774 5.250 4.470 0.010 0.000 0.271 125 S C -1.373 173.317 174.600 0.149 0.000 1.135 125 S CA -0.517 57.886 58.200 0.338 0.000 0.858 125 S CB 1.906 65.233 63.200 0.211 0.000 1.114 125 S HN 1.487 nan 8.310 nan 0.000 0.468 126 F N 1.982 121.704 119.950 -0.381 0.000 2.405 126 F HA 0.602 5.135 4.527 0.010 0.000 0.355 126 F C -0.081 175.520 175.800 -0.332 0.000 1.121 126 F CA 0.011 57.554 58.000 -0.762 0.000 1.112 126 F CB 1.034 39.224 39.000 -1.350 0.000 1.126 126 F HN 0.728 nan 8.300 nan 0.000 0.481 127 Q N 4.338 123.746 119.800 -0.653 0.000 2.309 127 Q HA 0.202 4.548 4.340 0.010 0.000 0.273 127 Q C -0.598 175.122 176.000 -0.468 0.000 1.040 127 Q CA -1.157 54.409 55.803 -0.395 0.000 0.834 127 Q CB 1.873 30.509 28.738 -0.171 0.000 1.345 127 Q HN 0.691 nan 8.270 nan 0.000 0.414 128 N N 2.423 120.945 118.700 -0.296 0.000 2.725 128 N HA -0.221 4.525 4.740 0.010 0.000 0.251 128 N C -0.569 174.749 175.510 -0.319 0.000 1.031 128 N CA 1.149 54.083 53.050 -0.194 0.000 0.720 128 N CB -0.891 37.512 38.487 -0.140 0.000 0.930 128 N HN 0.879 nan 8.380 nan 0.000 0.543 129 N N -1.547 116.866 118.700 -0.479 0.000 2.776 129 N HA -0.192 4.554 4.740 0.010 0.000 0.250 129 N C -1.549 173.607 175.510 -0.590 0.000 1.112 129 N CA 1.367 54.125 53.050 -0.487 0.000 0.733 129 N CB -1.214 37.079 38.487 -0.324 0.000 1.097 129 N HN 0.506 nan 8.380 nan 0.000 0.558 130 S N -0.890 114.198 115.700 -1.020 0.000 2.535 130 S HA 0.402 4.878 4.470 0.010 0.000 0.272 130 S C -1.165 173.137 174.600 -0.498 0.000 1.149 130 S CA -0.651 57.249 58.200 -0.500 0.000 0.888 130 S CB 0.740 63.801 63.200 -0.232 0.000 1.110 130 S HN 0.284 nan 8.310 nan 0.000 0.463 131 W N 3.484 124.772 121.300 -0.020 0.000 2.266 131 W HA 0.572 5.238 4.660 0.010 0.000 0.317 131 W C -0.304 176.197 176.519 -0.031 0.000 1.310 131 W CA -0.336 57.033 57.345 0.040 0.000 1.207 131 W CB 0.384 29.858 29.460 0.025 0.000 1.199 131 W HN 0.318 nan 8.180 nan 0.000 0.544 132 L N 6.414 127.756 121.223 0.198 0.000 2.365 132 L HA 0.491 4.837 4.340 0.010 0.000 0.273 132 L C -1.990 174.960 176.870 0.132 0.000 1.000 132 L CA -2.339 52.565 54.840 0.107 0.000 0.819 132 L CB 2.169 44.255 42.059 0.045 0.000 1.284 132 L HN 0.111 nan 8.230 nan 0.000 0.418 133 P HA 0.052 nan 4.420 nan 0.000 0.278 133 P C -1.378 175.976 177.300 0.091 0.000 1.238 133 P CA -0.327 62.798 63.100 0.041 0.000 0.794 133 P CB 0.752 32.442 31.700 -0.017 0.000 0.955 134 Y N 4.918 125.194 120.300 -0.040 0.000 2.436 134 Y HA 0.183 4.739 4.550 0.010 0.000 0.343 134 Y C -1.362 174.534 175.900 -0.008 0.000 1.008 134 Y CA -1.837 56.265 58.100 0.005 0.000 1.241 134 Y CB 0.088 38.576 38.460 0.047 0.000 1.153 134 Y HN 0.353 nan 8.280 nan 0.000 0.521 135 P HA -0.287 nan 4.420 nan 0.000 0.216 135 P C 1.585 178.804 177.300 -0.135 0.000 1.157 135 P CA 2.587 65.573 63.100 -0.190 0.000 0.880 135 P CB -0.059 31.505 31.700 -0.226 0.000 0.791 136 V N -3.166 116.628 119.914 -0.199 0.000 2.970 136 V HA -0.033 4.094 4.120 0.010 0.000 0.260 136 V C 2.118 178.286 176.094 0.124 0.000 1.100 136 V CA 1.576 63.865 62.300 -0.018 0.000 1.122 136 V CB -1.957 29.872 31.823 0.010 0.000 0.721 136 V HN 0.032 nan 8.190 nan 0.000 0.483 137 A N 0.393 123.336 122.820 0.206 0.000 2.015 137 A HA 0.436 4.763 4.320 0.010 0.000 0.219 137 A C 1.806 179.486 177.584 0.160 0.000 1.163 137 A CA 1.549 53.746 52.037 0.267 0.000 0.646 137 A CB -0.972 18.199 19.000 0.286 0.000 0.806 137 A HN 1.826 nan 8.150 nan 0.000 0.448 138 G N -0.984 107.856 108.800 0.067 0.000 2.615 138 G HA2 -0.238 3.729 3.960 0.010 0.000 0.218 138 G HA3 -0.238 3.729 3.960 0.010 0.000 0.218 138 G C 0.318 175.229 174.900 0.018 0.000 1.339 138 G CA 0.065 45.192 45.100 0.044 0.000 0.884 138 G HN 0.236 nan 8.290 nan 0.000 0.559 139 N N -0.391 118.325 118.700 0.027 0.000 2.223 139 N HA -0.070 4.677 4.740 0.010 0.000 0.185 139 N C 2.413 177.948 175.510 0.043 0.000 1.016 139 N CA 1.698 54.760 53.050 0.020 0.000 0.863 139 N CB -0.257 38.234 38.487 0.008 0.000 0.983 139 N HN 0.443 nan 8.380 nan 0.000 0.429 140 M N 0.291 119.932 119.600 0.068 0.000 2.296 140 M HA 0.069 4.555 4.480 0.010 0.000 0.265 140 M C 1.957 178.328 176.300 0.117 0.000 1.064 140 M CA 0.466 55.830 55.300 0.106 0.000 1.109 140 M CB -1.057 31.605 32.600 0.103 0.000 1.396 140 M HN 0.086 nan 8.290 nan 0.000 0.430 141 A N -0.032 122.708 122.820 -0.132 0.000 1.970 141 A HA -0.102 4.224 4.320 0.010 0.000 0.216 141 A C 2.262 179.762 177.584 -0.140 0.000 1.170 141 A CA 1.082 52.783 52.037 -0.560 0.000 0.645 141 A CB -0.331 18.136 19.000 -0.888 0.000 0.816 141 A HN 0.419 nan 8.150 nan 0.000 0.447 142 K N -1.131 119.244 120.400 -0.043 0.000 2.097 142 K HA -0.169 4.158 4.320 0.010 0.000 0.206 142 K C 2.003 178.662 176.600 0.098 0.000 1.049 142 K CA 1.465 57.764 56.287 0.019 0.000 0.933 142 K CB -0.333 32.176 32.500 0.016 0.000 0.717 142 K HN 0.800 nan 8.250 nan 0.000 0.442 143 H N -0.312 118.761 119.070 0.005 0.000 2.395 143 H HA -0.062 4.500 4.556 0.010 0.000 0.299 143 H C 2.008 177.380 175.328 0.072 0.000 1.070 143 H CA 0.926 56.986 56.048 0.019 0.000 1.356 143 H CB 0.041 29.800 29.762 -0.006 0.000 1.401 143 H HN 0.183 nan 8.280 nan 0.000 0.524 144 F N 0.665 120.522 119.950 -0.155 0.000 2.126 144 F HA -0.296 4.237 4.527 0.011 0.000 0.299 144 F C 2.525 178.208 175.800 -0.196 0.000 1.096 144 F CA 1.017 58.883 58.000 -0.224 0.000 1.255 144 F CB -0.183 38.812 39.000 -0.008 0.000 0.997 144 F HN 0.288 nan 8.300 nan 0.000 0.479 145 C N 0.862 120.114 119.300 -0.079 0.000 2.435 145 C HA -0.129 4.337 4.460 0.010 0.000 0.279 145 C C 2.597 177.541 174.990 -0.076 0.000 1.321 145 C CA 0.825 59.773 59.018 -0.117 0.000 1.752 145 C CB -0.928 26.821 27.740 0.015 0.000 1.959 145 C HN 0.405 nan 8.230 nan 0.000 0.500 146 K N 0.496 120.889 120.400 -0.012 0.000 2.097 146 K HA -0.111 4.216 4.320 0.010 0.000 0.206 146 K C 1.929 178.507 176.600 -0.036 0.000 1.049 146 K CA 1.144 57.447 56.287 0.025 0.000 0.933 146 K CB -0.408 32.167 32.500 0.125 0.000 0.717 146 K HN 0.376 nan 8.250 nan 0.000 0.442 147 V N 2.211 122.041 119.914 -0.140 0.000 2.270 147 V HA -0.222 3.904 4.120 0.010 0.000 0.245 147 V C 2.324 178.248 176.094 -0.283 0.000 1.043 147 V CA 1.547 63.701 62.300 -0.244 0.000 1.014 147 V CB -0.442 31.083 31.823 -0.496 0.000 0.645 147 V HN 0.253 nan 8.190 nan 0.000 0.447 148 L N 0.309 121.271 121.223 -0.434 0.000 2.131 148 L HA -0.147 4.199 4.340 0.010 0.000 0.210 148 L C 2.034 178.846 176.870 -0.097 0.000 1.092 148 L CA 1.302 55.859 54.840 -0.471 0.000 0.759 148 L CB -0.681 40.743 42.059 -1.057 0.000 0.903 148 L HN 0.391 nan 8.230 nan 0.000 0.435 149 N N -0.324 118.374 118.700 -0.004 0.000 2.461 149 N HA -0.071 4.675 4.740 0.010 0.000 0.188 149 N C 1.699 177.247 175.510 0.064 0.000 1.134 149 N CA 0.397 53.511 53.050 0.107 0.000 0.878 149 N CB 0.186 38.735 38.487 0.105 0.000 0.972 149 N HN 0.468 nan 8.380 nan 0.000 0.456 150 Q N 0.057 119.872 119.800 0.025 0.000 2.079 150 Q HA 0.012 4.358 4.340 0.010 0.000 0.200 150 Q C 0.165 176.193 176.000 0.047 0.000 0.974 150 Q CA 0.716 56.538 55.803 0.032 0.000 0.840 150 Q CB 0.054 28.805 28.738 0.022 0.000 0.898 150 Q HN 0.153 nan 8.270 nan 0.000 0.430 151 N N 0.940 119.669 118.700 0.049 0.000 2.482 151 N HA -0.017 4.729 4.740 0.010 0.000 0.242 151 N C 0.179 175.747 175.510 0.098 0.000 1.100 151 N CA 0.214 53.307 53.050 0.072 0.000 0.946 151 N CB 1.257 39.778 38.487 0.057 0.000 1.227 151 N HN 0.121 nan 8.380 nan 0.000 0.508 152 Q N 1.161 121.021 119.800 0.100 0.000 2.269 152 Q HA -0.070 4.277 4.340 0.010 0.000 0.201 152 Q C 1.483 177.545 176.000 0.103 0.000 0.946 152 Q CA 1.316 57.177 55.803 0.097 0.000 0.877 152 Q CB -0.147 28.634 28.738 0.072 0.000 0.963 152 Q HN 0.725 nan 8.270 nan 0.000 0.472 153 H N -0.394 118.693 119.070 0.028 0.000 2.326 153 H HA -0.044 4.519 4.556 0.011 0.000 0.301 153 H C 1.625 176.963 175.328 0.016 0.000 1.081 153 H CA 2.020 58.079 56.048 0.018 0.000 1.334 153 H CB 0.187 29.955 29.762 0.010 0.000 1.385 153 H HN 0.147 nan 8.280 nan 0.000 0.504 154 E N -0.003 120.146 120.200 -0.086 0.000 2.150 154 E HA -0.106 4.250 4.350 0.010 0.000 0.193 154 E C 1.806 178.344 176.600 -0.104 0.000 0.985 154 E CA 0.950 57.260 56.400 -0.150 0.000 0.814 154 E CB -0.128 29.551 29.700 -0.036 0.000 0.752 154 E HN 0.486 nan 8.360 nan 0.000 0.466 155 N N 0.776 119.483 118.700 0.012 0.000 2.188 155 N HA -0.115 4.631 4.740 0.010 0.000 0.184 155 N C 1.016 176.578 175.510 0.087 0.000 1.018 155 N CA 1.046 54.154 53.050 0.096 0.000 0.858 155 N CB -0.196 38.459 38.487 0.280 0.000 0.989 155 N HN 0.193 nan 8.380 nan 0.000 0.426 156 D N 0.671 121.081 120.400 0.017 0.000 2.178 156 D HA -0.023 4.623 4.640 0.010 0.000 0.202 156 D C 2.026 178.312 176.300 -0.023 0.000 0.974 156 D CA 0.426 54.430 54.000 0.007 0.000 0.841 156 D CB -0.013 40.773 40.800 -0.023 0.000 0.953 156 D HN 0.304 nan 8.370 nan 0.000 0.478 157 I N 0.637 121.124 120.570 -0.139 0.000 2.286 157 I HA -0.205 3.972 4.170 0.010 0.000 0.245 157 I C 2.258 178.297 176.117 -0.131 0.000 1.104 157 I CA 0.960 62.166 61.300 -0.156 0.000 1.397 157 I CB -0.241 37.614 38.000 -0.242 0.000 1.072 157 I HN -0.068 nan 8.210 nan 0.000 0.417 158 T N -1.161 113.275 114.554 -0.197 0.000 2.788 158 T HA -0.266 4.090 4.350 0.010 0.000 0.268 158 T C 1.835 176.423 174.700 -0.186 0.000 1.044 158 T CA 1.666 63.574 62.100 -0.320 0.000 1.139 158 T CB -0.417 68.036 68.868 -0.692 0.000 0.867 158 T HN 0.443 nan 8.240 nan 0.000 0.454 159 H N 1.378 120.408 119.070 -0.067 0.000 2.428 159 H HA 0.066 4.629 4.556 0.011 0.000 0.296 159 H C 2.388 177.731 175.328 0.025 0.000 1.062 159 H CA 1.369 57.486 56.048 0.114 0.000 1.350 159 H CB -0.064 29.807 29.762 0.181 0.000 1.403 159 H HN 0.207 nan 8.280 nan 0.000 0.533 160 N N 0.383 119.140 118.700 0.094 0.000 2.270 160 N HA -0.117 4.629 4.740 0.010 0.000 0.181 160 N C 1.843 177.336 175.510 -0.028 0.000 1.016 160 N CA 0.912 53.983 53.050 0.035 0.000 0.870 160 N CB -0.015 38.488 38.487 0.027 0.000 0.979 160 N HN 0.427 nan 8.380 nan 0.000 0.431 161 L N 0.291 121.483 121.223 -0.052 0.000 2.017 161 L HA -0.159 4.188 4.340 0.010 0.000 0.208 161 L C 2.304 179.147 176.870 -0.045 0.000 1.073 161 L CA 0.713 55.524 54.840 -0.049 0.000 0.745 161 L CB -0.359 41.652 42.059 -0.080 0.000 0.894 161 L HN 0.149 nan 8.230 nan 0.000 0.432 162 L N -0.436 120.731 121.223 -0.093 0.000 1.988 162 L HA -0.150 4.196 4.340 0.010 0.000 0.207 162 L C 2.776 179.583 176.870 -0.105 0.000 1.071 162 L CA 2.229 57.005 54.840 -0.107 0.000 0.744 162 L CB -1.076 40.906 42.059 -0.129 0.000 0.893 162 L HN 0.366 nan 8.230 nan 0.000 0.433 163 S N -2.480 113.109 115.700 -0.186 0.000 2.527 163 S HA -0.051 4.425 4.470 0.010 0.000 0.222 163 S C 1.345 175.911 174.600 -0.056 0.000 0.985 163 S CA 0.786 58.888 58.200 -0.163 0.000 0.921 163 S CB 0.105 63.103 63.200 -0.337 0.000 0.772 163 S HN 0.549 nan 8.310 nan 0.000 0.529 164 D N 0.556 120.940 120.400 -0.026 0.000 3.165 164 D HA 0.091 4.737 4.640 0.010 0.000 0.264 164 D C 1.763 178.091 176.300 0.048 0.000 1.363 164 D CA 1.088 55.096 54.000 0.014 0.000 1.166 164 D CB -0.523 40.283 40.800 0.010 0.000 1.291 164 D HN 0.134 nan 8.370 nan 0.000 0.390 165 T N -0.227 114.352 114.554 0.042 0.000 2.684 165 T HA -0.184 4.172 4.350 0.010 0.000 0.267 165 T C 2.035 176.861 174.700 0.211 0.000 1.036 165 T CA 1.596 63.755 62.100 0.098 0.000 1.148 165 T CB -0.828 68.067 68.868 0.043 0.000 0.863 165 T HN 0.351 nan 8.240 nan 0.000 0.436 166 C N 1.595 120.987 119.300 0.154 0.000 2.446 166 C HA 0.036 4.503 4.460 0.010 0.000 0.277 166 C C -0.359 174.759 174.990 0.213 0.000 1.275 166 C CA 0.365 59.510 59.018 0.212 0.000 1.727 166 C CB -1.267 26.569 27.740 0.159 0.000 2.010 166 C HN 0.428 nan 8.230 nan 0.000 0.486 167 P HA -0.098 nan 4.420 nan 0.000 0.216 167 P C 1.538 178.910 177.300 0.120 0.000 1.153 167 P CA 1.528 64.698 63.100 0.118 0.000 0.848 167 P CB -0.260 31.490 31.700 0.083 0.000 0.787 168 R N -1.819 118.777 120.500 0.161 0.000 2.105 168 R HA -0.138 4.208 4.340 0.010 0.000 0.239 168 R C 2.240 178.652 176.300 0.187 0.000 1.135 168 R CA 1.260 57.475 56.100 0.192 0.000 0.967 168 R CB -0.991 29.467 30.300 0.264 0.000 0.861 168 R HN 0.223 nan 8.270 nan 0.000 0.442 169 F N 1.117 121.065 119.950 -0.004 0.000 2.163 169 F HA -0.034 4.499 4.527 0.010 0.000 0.297 169 F C 2.065 177.700 175.800 -0.275 0.000 1.094 169 F CA 0.847 58.628 58.000 -0.364 0.000 1.290 169 F CB -0.171 38.537 39.000 -0.486 0.000 1.017 169 F HN -0.128 nan 8.300 nan 0.000 0.483 170 I N -0.418 120.027 120.570 -0.208 0.000 2.439 170 I HA -0.247 3.929 4.170 0.010 0.000 0.251 170 I C 1.957 177.948 176.117 -0.210 0.000 1.139 170 I CA 1.140 62.295 61.300 -0.242 0.000 1.438 170 I CB -0.098 37.930 38.000 0.047 0.000 1.085 170 I HN 0.189 nan 8.210 nan 0.000 0.427 171 L N 0.056 121.203 121.223 -0.126 0.000 2.131 171 L HA -0.040 4.306 4.340 0.010 0.000 0.206 171 L C 2.498 179.292 176.870 -0.126 0.000 1.087 171 L CA 1.307 56.097 54.840 -0.084 0.000 0.767 171 L CB -0.830 41.217 42.059 -0.020 0.000 0.917 171 L HN 0.281 nan 8.230 nan 0.000 0.441 172 G N -0.433 108.264 108.800 -0.172 0.000 2.484 172 G HA2 -0.183 3.783 3.960 0.010 0.000 0.218 172 G HA3 -0.183 3.783 3.960 0.010 0.000 0.218 172 G C 1.506 176.259 174.900 -0.244 0.000 1.130 172 G CA 0.246 45.249 45.100 -0.161 0.000 0.784 172 G HN 0.176 nan 8.290 nan 0.000 0.543 173 L N 0.261 121.224 121.223 -0.434 0.000 2.049 173 L HA 0.284 4.630 4.340 0.010 0.000 0.203 173 L C 2.633 179.383 176.870 -0.200 0.000 1.074 173 L CA 1.167 55.771 54.840 -0.394 0.000 0.749 173 L CB -0.450 41.154 42.059 -0.758 0.000 0.907 173 L HN 0.136 nan 8.230 nan 0.000 0.439 174 L N -0.171 120.931 121.223 -0.200 0.000 2.127 174 L HA -0.252 4.094 4.340 0.010 0.000 0.211 174 L C 2.197 178.950 176.870 -0.194 0.000 1.089 174 L CA 1.773 56.512 54.840 -0.169 0.000 0.757 174 L CB -0.692 41.303 42.059 -0.106 0.000 0.899 174 L HN 0.446 nan 8.230 nan 0.000 0.434 175 D N -0.263 120.043 120.400 -0.156 0.000 2.123 175 D HA -0.134 4.513 4.640 0.010 0.000 0.200 175 D C 2.148 178.358 176.300 -0.151 0.000 0.976 175 D CA 1.152 55.073 54.000 -0.132 0.000 0.831 175 D CB 0.150 40.899 40.800 -0.085 0.000 0.974 175 D HN 0.226 nan 8.370 nan 0.000 0.469 176 A N -0.205 122.537 122.820 -0.129 0.000 2.014 176 A HA 0.163 4.489 4.320 0.010 0.000 0.218 176 A C 2.167 179.589 177.584 -0.270 0.000 1.163 176 A CA 1.355 53.344 52.037 -0.081 0.000 0.652 176 A CB -0.723 18.314 19.000 0.062 0.000 0.808 176 A HN 0.336 nan 8.150 nan 0.000 0.449 177 G N -0.782 107.678 108.800 -0.567 0.000 3.141 177 G HA2 0.057 4.024 3.960 0.010 0.000 0.218 177 G HA3 0.057 4.024 3.960 0.010 0.000 0.218 177 G C 1.181 175.516 174.900 -0.941 0.000 1.170 177 G CA 0.596 44.773 45.100 -1.540 0.000 0.769 177 G HN 0.553 nan 8.290 nan 0.000 0.546 178 K N 0.833 120.934 120.400 -0.498 0.000 2.030 178 K HA -0.269 4.057 4.320 0.010 0.000 0.222 178 K C 2.731 179.162 176.600 -0.282 0.000 1.056 178 K CA 1.951 58.053 56.287 -0.308 0.000 0.957 178 K CB -0.365 32.017 32.500 -0.195 0.000 0.727 178 K HN 0.195 nan 8.250 nan 0.000 0.452 179 A N 0.453 123.118 122.820 -0.258 0.000 1.884 179 A HA -0.294 4.032 4.320 0.010 0.000 0.219 179 A C 2.080 179.561 177.584 -0.173 0.000 1.197 179 A CA 2.361 54.297 52.037 -0.167 0.000 0.637 179 A CB -1.191 17.741 19.000 -0.113 0.000 0.827 179 A HN 0.706 nan 8.150 nan 0.000 0.450 180 H N -0.247 118.585 119.070 -0.397 0.000 2.293 180 H HA 0.016 4.578 4.556 0.010 0.000 0.300 180 H C 1.721 176.858 175.328 -0.318 0.000 1.082 180 H CA 2.074 57.895 56.048 -0.379 0.000 1.308 180 H CB -0.309 29.151 29.762 -0.502 0.000 1.375 180 H HN 0.352 nan 8.280 nan 0.000 0.495 181 L N 0.006 120.987 121.223 -0.404 0.000 2.291 181 L HA -0.080 4.267 4.340 0.010 0.000 0.214 181 L C 1.759 178.627 176.870 -0.004 0.000 1.120 181 L CA 0.894 55.616 54.840 -0.196 0.000 0.799 181 L CB -0.187 41.759 42.059 -0.188 0.000 0.925 181 L HN 0.399 nan 8.230 nan 0.000 0.446 182 Q N 0.727 120.485 119.800 -0.069 0.000 2.280 182 Q HA 0.074 4.420 4.340 0.010 0.000 0.201 182 Q C 0.392 176.410 176.000 0.029 0.000 0.890 182 Q CA -0.174 55.622 55.803 -0.012 0.000 0.947 182 Q CB 0.217 28.923 28.738 -0.054 0.000 1.081 182 Q HN 0.548 nan 8.270 nan 0.000 0.502 183 R N 0.713 121.226 120.500 0.022 0.000 2.738 183 R HA 0.146 4.492 4.340 0.010 0.000 0.268 183 R C -0.323 176.087 176.300 0.183 0.000 1.062 183 R CA 0.065 56.188 56.100 0.038 0.000 1.158 183 R CB 0.595 30.853 30.300 -0.070 0.000 1.046 183 R HN -0.152 nan 8.270 nan 0.000 0.493 184 Q N 1.587 121.479 119.800 0.153 0.000 2.310 184 Q HA 0.341 4.687 4.340 0.010 0.000 0.270 184 Q C -1.320 174.814 176.000 0.224 0.000 1.025 184 Q CA -0.822 55.111 55.803 0.215 0.000 0.772 184 Q CB 2.534 31.348 28.738 0.127 0.000 1.253 184 Q HN 0.492 nan 8.270 nan 0.000 0.450 185 V N 2.844 122.951 119.914 0.322 0.000 2.409 185 V HA 0.335 4.462 4.120 0.010 0.000 0.291 185 V C 0.047 176.318 176.094 0.294 0.000 1.020 185 V CA -0.938 61.516 62.300 0.255 0.000 0.848 185 V CB 1.647 33.599 31.823 0.214 0.000 0.990 185 V HN 0.541 nan 8.190 nan 0.000 0.430 186 K N 6.340 126.874 120.400 0.223 0.000 2.350 186 K HA 0.298 4.624 4.320 0.010 0.000 0.279 186 K C -2.330 174.378 176.600 0.180 0.000 1.027 186 K CA -1.147 55.263 56.287 0.206 0.000 0.969 186 K CB 0.685 33.278 32.500 0.156 0.000 0.954 186 K HN 0.440 nan 8.250 nan 0.000 0.474 187 P HA 0.030 nan 4.420 nan 0.000 0.276 187 P C -1.045 176.360 177.300 0.175 0.000 1.244 187 P CA -0.367 62.850 63.100 0.196 0.000 0.801 187 P CB 0.816 32.592 31.700 0.126 0.000 1.006 188 E N 0.933 121.271 120.200 0.230 0.000 2.243 188 E HA 0.747 5.103 4.350 0.010 0.000 0.260 188 E C -1.272 175.516 176.600 0.313 0.000 0.985 188 E CA -1.279 55.265 56.400 0.240 0.000 0.858 188 E CB 1.654 31.499 29.700 0.243 0.000 1.210 188 E HN 0.473 nan 8.360 nan 0.000 0.411 189 A N 0.966 123.982 122.820 0.328 0.000 2.587 189 A HA 0.743 5.069 4.320 0.010 0.000 0.293 189 A C -1.981 175.905 177.584 0.503 0.000 1.087 189 A CA -0.708 51.520 52.037 0.317 0.000 0.692 189 A CB 0.834 19.878 19.000 0.074 0.000 1.291 189 A HN 0.850 nan 8.150 nan 0.000 0.407 190 W N -0.269 121.131 121.300 0.166 0.000 3.066 190 W HA 0.720 5.385 4.660 0.009 0.000 0.330 190 W C -2.501 174.212 176.519 0.323 0.000 1.253 190 W CA -0.963 56.499 57.345 0.195 0.000 1.187 190 W CB 0.772 30.326 29.460 0.156 0.000 1.434 190 W HN 0.564 nan 8.180 nan 0.000 0.572 191 L N 3.593 125.104 121.223 0.480 0.000 2.346 191 L HA 0.802 5.148 4.340 0.010 0.000 0.276 191 L C 0.210 177.467 176.870 0.644 0.000 1.006 191 L CA -0.818 54.327 54.840 0.508 0.000 0.817 191 L CB 1.816 44.201 42.059 0.543 0.000 1.272 191 L HN 0.711 nan 8.230 nan 0.000 0.421 192 S N -0.067 116.041 115.700 0.680 0.000 2.671 192 S HA 0.515 4.991 4.470 0.010 0.000 0.277 192 S C -0.814 174.221 174.600 0.725 0.000 1.165 192 S CA -0.957 57.655 58.200 0.686 0.000 0.822 192 S CB 1.644 65.238 63.200 0.657 0.000 1.150 192 S HN 0.577 nan 8.310 nan 0.000 0.479 193 H N -0.617 118.747 119.070 0.491 0.000 2.547 193 H HA 0.544 5.105 4.556 0.007 0.000 0.362 193 H C 0.710 176.182 175.328 0.240 0.000 1.181 193 H CA 0.017 56.295 56.048 0.383 0.000 1.376 193 H CB 1.170 31.124 29.762 0.321 0.000 1.488 193 H HN 0.896 nan 8.280 nan 0.000 0.583 194 G N 0.865 109.797 108.800 0.220 0.000 3.013 194 G HA2 0.347 4.313 3.960 0.010 0.000 0.278 194 G HA3 0.347 4.313 3.960 0.010 0.000 0.278 194 G C -2.680 172.290 174.900 0.117 0.000 1.353 194 G CA -1.439 43.742 45.100 0.134 0.000 1.043 194 G HN 0.334 nan 8.290 nan 0.000 0.523 195 P HA 0.225 nan 4.420 nan 0.000 0.267 195 P C -0.026 177.296 177.300 0.036 0.000 1.205 195 P CA -0.078 63.059 63.100 0.062 0.000 0.765 195 P CB 1.177 32.903 31.700 0.042 0.000 0.828 196 S N 3.751 119.481 115.700 0.050 0.000 2.531 196 S HA 0.195 4.671 4.470 0.010 0.000 0.279 196 S C -1.201 173.405 174.600 0.011 0.000 1.305 196 S CA -1.014 57.208 58.200 0.037 0.000 1.058 196 S CB -0.156 63.081 63.200 0.063 0.000 0.899 196 S HN 0.259 nan 8.310 nan 0.000 0.493 197 P HA 0.257 nan 4.420 nan 0.000 0.221 197 P C 0.488 177.761 177.300 -0.044 0.000 1.150 197 P CA 0.646 63.716 63.100 -0.050 0.000 0.800 197 P CB -0.089 31.546 31.700 -0.108 0.000 0.787 198 G N -1.593 107.207 108.800 -0.001 0.000 2.316 198 G HA2 0.302 4.268 3.960 0.010 0.000 0.296 198 G HA3 0.302 4.268 3.960 0.010 0.000 0.296 198 G C -3.322 171.635 174.900 0.094 0.000 1.399 198 G CA -0.900 44.212 45.100 0.020 0.000 0.833 198 G HN -0.320 nan 8.290 nan 0.000 0.565 199 P HA 0.283 nan 4.420 nan 0.000 0.262 199 P C 1.146 178.525 177.300 0.132 0.000 1.182 199 P CA 1.811 64.962 63.100 0.086 0.000 0.761 199 P CB 0.833 32.567 31.700 0.057 0.000 0.795 200 G N 1.535 110.365 108.800 0.050 0.000 2.205 200 G HA2 -0.207 3.759 3.960 0.010 0.000 0.261 200 G HA3 -0.207 3.759 3.960 0.010 0.000 0.261 200 G C -0.012 174.741 174.900 -0.245 0.000 0.980 200 G CA 0.198 45.253 45.100 -0.074 0.000 0.632 200 G HN 0.713 nan 8.290 nan 0.000 0.533 201 H N -0.980 118.069 119.070 -0.035 0.000 2.710 201 H HA 0.864 5.424 4.556 0.007 0.000 0.361 201 H C 0.228 175.512 175.328 -0.074 0.000 1.175 201 H CA -0.583 55.425 56.048 -0.068 0.000 1.206 201 H CB 1.667 31.384 29.762 -0.076 0.000 1.750 201 H HN 0.244 nan 8.280 nan 0.000 0.553 202 L N 0.435 121.649 121.223 -0.015 0.000 2.376 202 L HA 0.438 4.785 4.340 0.010 0.000 0.258 202 L C -0.868 175.878 176.870 -0.208 0.000 1.013 202 L CA -0.853 53.920 54.840 -0.111 0.000 0.822 202 L CB 2.440 44.371 42.059 -0.214 0.000 1.388 202 L HN 0.444 nan 8.230 nan 0.000 0.413 203 Q N 1.510 121.175 119.800 -0.224 0.000 2.333 203 Q HA 0.550 4.896 4.340 0.010 0.000 0.268 203 Q C -1.722 174.029 176.000 -0.415 0.000 1.007 203 Q CA -0.848 54.785 55.803 -0.284 0.000 0.810 203 Q CB 1.859 30.509 28.738 -0.148 0.000 1.264 203 Q HN 0.393 nan 8.270 nan 0.000 0.452 204 L N 3.792 124.622 121.223 -0.656 0.000 2.289 204 L HA 0.459 4.805 4.340 0.010 0.000 0.285 204 L C -0.799 175.873 176.870 -0.330 0.000 1.049 204 L CA -0.322 54.032 54.840 -0.809 0.000 0.804 204 L CB 1.851 42.929 42.059 -1.634 0.000 1.195 204 L HN 0.408 nan 8.230 nan 0.000 0.428 205 V N 2.201 122.167 119.914 0.087 0.000 2.444 205 V HA 0.342 4.469 4.120 0.010 0.000 0.294 205 V C -0.542 175.657 176.094 0.175 0.000 1.022 205 V CA -0.709 61.649 62.300 0.096 0.000 0.850 205 V CB 1.768 33.563 31.823 -0.047 0.000 0.992 205 V HN 0.861 nan 8.190 nan 0.000 0.426 206 c N 6.494 125.133 118.600 0.064 0.000 2.264 206 c HA 0.558 5.134 4.570 0.010 0.000 0.324 206 c C 0.057 173.845 174.090 -0.504 0.000 1.267 206 c CA -0.382 55.815 56.329 -0.220 0.000 1.618 206 c CB -0.691 41.542 42.510 -0.461 0.000 2.278 206 c HN 0.910 nan 8.230 nan 0.000 0.499 207 H N 4.434 123.174 119.070 -0.549 0.000 2.467 207 H HA 0.490 5.051 4.556 0.009 0.000 0.326 207 H C -0.571 174.390 175.328 -0.612 0.000 1.094 207 H CA -0.260 55.296 56.048 -0.819 0.000 1.253 207 H CB 1.605 30.349 29.762 -1.695 0.000 1.439 207 H HN 0.488 nan 8.280 nan 0.000 0.479 208 V N 2.505 122.230 119.914 -0.316 0.000 2.444 208 V HA 0.285 4.412 4.120 0.010 0.000 0.294 208 V C 0.116 176.365 176.094 0.259 0.000 1.022 208 V CA -0.553 61.725 62.300 -0.037 0.000 0.850 208 V CB 1.601 33.349 31.823 -0.125 0.000 0.992 208 V HN 0.722 nan 8.190 nan 0.000 0.426 209 S N 2.866 118.836 115.700 0.449 0.000 2.548 209 S HA 0.713 5.190 4.470 0.010 0.000 0.276 209 S C 0.451 175.301 174.600 0.417 0.000 1.129 209 S CA 0.488 59.025 58.200 0.560 0.000 0.931 209 S CB 1.542 65.201 63.200 0.765 0.000 1.068 209 S HN 2.083 nan 8.310 nan 0.000 0.480 210 G N 2.979 111.935 108.800 0.261 0.000 2.142 210 G HA2 -0.177 3.789 3.960 0.010 0.000 0.225 210 G HA3 -0.177 3.789 3.960 0.010 0.000 0.225 210 G C -0.264 174.747 174.900 0.185 0.000 1.015 210 G CA 0.356 45.553 45.100 0.163 0.000 0.716 210 G HN 1.264 nan 8.290 nan 0.000 0.508 211 F N -0.864 119.163 119.950 0.129 0.000 2.397 211 F HA 0.882 5.415 4.527 0.010 0.000 0.331 211 F C -0.296 175.694 175.800 0.316 0.000 1.090 211 F CA -2.656 55.374 58.000 0.051 0.000 1.065 211 F CB 1.198 39.976 39.000 -0.370 0.000 1.184 211 F HN 0.198 nan 8.300 nan 0.000 0.499 212 Y N 3.332 123.874 120.300 0.404 0.000 2.480 212 Y HA 0.480 5.036 4.550 0.010 0.000 0.329 212 Y C -2.893 173.276 175.900 0.449 0.000 1.127 212 Y CA -2.455 55.895 58.100 0.417 0.000 1.037 212 Y CB 2.231 40.807 38.460 0.194 0.000 1.320 212 Y HN 0.504 nan 8.280 nan 0.000 0.446 213 P HA 0.173 nan 4.420 nan 0.000 0.293 213 P C -0.035 177.313 177.300 0.079 0.000 1.298 213 P CA -0.002 62.742 63.100 -0.592 0.000 0.757 213 P CB 1.192 32.592 31.700 -0.501 0.000 1.262 214 K N -0.551 119.777 120.400 -0.119 0.000 2.103 214 K HA 0.027 4.353 4.320 0.010 0.000 0.204 214 K C -1.237 175.411 176.600 0.080 0.000 1.052 214 K CA 0.703 56.905 56.287 -0.142 0.000 0.945 214 K CB -1.676 30.495 32.500 -0.549 0.000 0.722 214 K HN 0.432 nan 8.250 nan 0.000 0.443 215 P HA -0.070 nan 4.420 nan 0.000 0.258 215 P C -1.131 176.233 177.300 0.106 0.000 1.187 215 P CA 0.343 63.456 63.100 0.023 0.000 0.767 215 P CB 1.076 32.757 31.700 -0.031 0.000 0.770 216 V N 5.028 124.967 119.914 0.041 0.000 3.130 216 V HA 0.749 4.875 4.120 0.010 0.000 0.310 216 V C -1.988 174.124 176.094 0.031 0.000 1.158 216 V CA -0.922 61.359 62.300 -0.032 0.000 1.029 216 V CB 2.420 33.919 31.823 -0.540 0.000 1.057 216 V HN 0.582 nan 8.190 nan 0.000 0.436 217 W N 4.370 125.568 121.300 -0.170 0.000 2.781 217 W HA 0.749 5.417 4.660 0.012 0.000 0.333 217 W C -1.853 174.559 176.519 -0.177 0.000 1.047 217 W CA -0.561 56.698 57.345 -0.143 0.000 1.236 217 W CB 1.795 31.192 29.460 -0.105 0.000 1.394 217 W HN 0.576 nan 8.180 nan 0.000 0.466 218 V N 8.750 128.345 119.914 -0.532 0.000 2.808 218 V HA 0.807 4.934 4.120 0.010 0.000 0.308 218 V C -1.688 173.923 176.094 -0.805 0.000 1.099 218 V CA -0.708 61.282 62.300 -0.517 0.000 0.920 218 V CB 2.092 33.691 31.823 -0.373 0.000 1.014 218 V HN 0.604 nan 8.190 nan 0.000 0.425 219 M N 6.571 125.764 119.600 -0.679 0.000 2.325 219 M HA 0.540 5.026 4.480 0.010 0.000 0.285 219 M C -1.961 174.140 176.300 -0.332 0.000 1.119 219 M CA -0.290 54.688 55.300 -0.537 0.000 0.959 219 M CB 2.021 34.196 32.600 -0.709 0.000 1.737 219 M HN 0.692 nan 8.290 nan 0.000 0.486 220 W N 5.811 126.991 121.300 -0.201 0.000 2.216 220 W HA 0.563 5.231 4.660 0.014 0.000 0.326 220 W C -0.370 176.097 176.519 -0.087 0.000 1.319 220 W CA -0.133 57.130 57.345 -0.137 0.000 1.213 220 W CB 0.698 30.066 29.460 -0.154 0.000 1.171 220 W HN 0.344 nan 8.180 nan 0.000 0.557 221 M N 2.914 122.620 119.600 0.177 0.000 2.572 221 M HA 0.381 4.867 4.480 0.010 0.000 0.299 221 M C -0.691 175.695 176.300 0.142 0.000 1.205 221 M CA -1.246 54.129 55.300 0.126 0.000 0.876 221 M CB 2.322 34.974 32.600 0.088 0.000 1.728 221 M HN 0.404 nan 8.290 nan 0.000 0.458 222 R N 0.486 121.051 120.500 0.110 0.000 2.335 222 R HA 0.518 4.864 4.340 0.010 0.000 0.302 222 R C 0.643 177.001 176.300 0.096 0.000 1.147 222 R CA 0.695 56.856 56.100 0.103 0.000 1.111 222 R CB 0.403 30.745 30.300 0.070 0.000 1.122 222 R HN 1.029 nan 8.270 nan 0.000 0.557 223 G N 2.443 111.314 108.800 0.119 0.000 2.565 223 G HA2 -0.353 3.613 3.960 0.010 0.000 0.295 223 G HA3 -0.353 3.613 3.960 0.010 0.000 0.295 223 G C 0.473 175.429 174.900 0.092 0.000 1.165 223 G CA 0.255 45.420 45.100 0.108 0.000 0.977 223 G HN 0.587 nan 8.290 nan 0.000 0.546 224 E N 1.422 121.665 120.200 0.071 0.000 2.474 224 E HA 0.056 4.412 4.350 0.010 0.000 0.194 224 E C 1.431 178.071 176.600 0.066 0.000 1.041 224 E CA 0.273 56.710 56.400 0.061 0.000 0.874 224 E CB 0.298 30.023 29.700 0.042 0.000 0.914 224 E HN 0.610 nan 8.360 nan 0.000 0.498 225 Q N 1.976 121.816 119.800 0.066 0.000 2.361 225 Q HA 0.063 4.409 4.340 0.010 0.000 0.250 225 Q C -0.672 175.372 176.000 0.074 0.000 1.023 225 Q CA -0.042 55.798 55.803 0.062 0.000 0.915 225 Q CB 0.416 29.183 28.738 0.048 0.000 1.238 225 Q HN 0.072 nan 8.270 nan 0.000 0.451 226 E N 2.903 123.153 120.200 0.083 0.000 2.415 226 E HA -0.046 4.311 4.350 0.010 0.000 0.263 226 E C -0.585 176.044 176.600 0.049 0.000 0.995 226 E CA 0.106 56.555 56.400 0.083 0.000 0.915 226 E CB 0.621 30.379 29.700 0.098 0.000 0.951 226 E HN 0.405 nan 8.360 nan 0.000 0.449 227 Q N 2.775 122.604 119.800 0.048 0.000 2.361 227 Q HA 0.035 4.381 4.340 0.010 0.000 0.250 227 Q C 0.313 176.309 176.000 -0.007 0.000 1.023 227 Q CA 0.196 56.013 55.803 0.023 0.000 0.915 227 Q CB 1.075 29.835 28.738 0.038 0.000 1.238 227 Q HN 0.570 nan 8.270 nan 0.000 0.451 228 Q N 0.977 120.766 119.800 -0.019 0.000 2.437 228 Q HA -0.038 4.308 4.340 0.010 0.000 0.210 228 Q C 1.358 177.328 176.000 -0.051 0.000 0.972 228 Q CA 0.915 56.698 55.803 -0.033 0.000 0.903 228 Q CB 0.238 28.962 28.738 -0.024 0.000 0.967 228 Q HN 0.766 nan 8.270 nan 0.000 0.486 229 G N 0.437 109.200 108.800 -0.062 0.000 2.848 229 G HA2 -0.070 3.897 3.960 0.010 0.000 0.208 229 G HA3 -0.070 3.897 3.960 0.010 0.000 0.208 229 G C 0.304 175.147 174.900 -0.095 0.000 1.152 229 G CA -0.117 44.931 45.100 -0.086 0.000 0.789 229 G HN 0.118 nan 8.290 nan 0.000 0.531 230 T N 1.222 115.737 114.554 -0.065 0.000 2.793 230 T HA 0.140 4.497 4.350 0.010 0.000 0.289 230 T C 0.050 174.708 174.700 -0.069 0.000 0.956 230 T CA 0.527 62.606 62.100 -0.035 0.000 1.177 230 T CB 0.814 69.677 68.868 -0.010 0.000 0.897 230 T HN 0.287 nan 8.240 nan 0.000 0.533 231 Q N 3.495 123.254 119.800 -0.069 0.000 2.368 231 Q HA 0.321 4.667 4.340 0.010 0.000 0.263 231 Q C -0.083 175.871 176.000 -0.077 0.000 1.009 231 Q CA -0.989 54.769 55.803 -0.076 0.000 0.818 231 Q CB 0.801 29.495 28.738 -0.074 0.000 1.239 231 Q HN 0.683 nan 8.270 nan 0.000 0.464 232 R N 1.759 122.202 120.500 -0.095 0.000 2.459 232 R HA 0.677 5.024 4.340 0.010 0.000 0.281 232 R C 0.247 176.501 176.300 -0.076 0.000 1.050 232 R CA -0.428 55.609 56.100 -0.106 0.000 1.055 232 R CB 0.873 31.086 30.300 -0.144 0.000 1.045 232 R HN 0.478 nan 8.270 nan 0.000 0.495 233 G N 0.751 109.510 108.800 -0.068 0.000 2.531 233 G HA2 0.155 4.122 3.960 0.010 0.000 0.281 233 G HA3 0.155 4.122 3.960 0.010 0.000 0.281 233 G C -0.798 174.094 174.900 -0.014 0.000 1.382 233 G CA -0.838 44.243 45.100 -0.031 0.000 1.045 233 G HN 0.676 nan 8.290 nan 0.000 0.533 234 D N -0.193 120.219 120.400 0.021 0.000 2.372 234 D HA 0.140 4.786 4.640 0.010 0.000 0.243 234 D C 0.496 176.842 176.300 0.077 0.000 1.121 234 D CA 0.336 54.360 54.000 0.041 0.000 0.898 234 D CB 1.400 42.240 40.800 0.067 0.000 1.202 234 D HN 0.085 nan 8.370 nan 0.000 0.428 235 I N 2.581 123.194 120.570 0.072 0.000 2.379 235 I HA 0.082 4.258 4.170 0.010 0.000 0.290 235 I C 0.225 176.502 176.117 0.267 0.000 1.063 235 I CA -0.213 61.172 61.300 0.141 0.000 1.351 235 I CB 0.166 38.170 38.000 0.007 0.000 1.410 235 I HN 0.033 nan 8.210 nan 0.000 0.505 236 L N 8.553 130.017 121.223 0.401 0.000 2.334 236 L HA 0.575 4.921 4.340 0.010 0.000 0.272 236 L C -2.276 174.892 176.870 0.497 0.000 1.020 236 L CA -2.027 53.067 54.840 0.423 0.000 0.812 236 L CB 1.550 43.836 42.059 0.378 0.000 1.264 236 L HN 0.343 nan 8.230 nan 0.000 0.439 237 P HA 0.212 nan 4.420 nan 0.000 0.277 237 P C -1.129 176.135 177.300 -0.061 0.000 1.240 237 P CA -0.411 62.669 63.100 -0.034 0.000 0.798 237 P CB 1.475 33.164 31.700 -0.019 0.000 0.979 238 S N 0.414 115.992 115.700 -0.204 0.000 2.568 238 S HA 0.495 4.971 4.470 0.010 0.000 0.302 238 S C 1.339 175.862 174.600 -0.129 0.000 1.082 238 S CA -0.354 57.771 58.200 -0.125 0.000 1.009 238 S CB 1.673 64.808 63.200 -0.109 0.000 1.069 238 S HN 0.534 nan 8.310 nan 0.000 0.500 239 A N 1.571 124.347 122.820 -0.073 0.000 1.972 239 A HA -0.148 4.178 4.320 0.010 0.000 0.219 239 A C 1.546 179.100 177.584 -0.051 0.000 1.169 239 A CA 1.868 53.874 52.037 -0.052 0.000 0.635 239 A CB -0.709 18.269 19.000 -0.037 0.000 0.810 239 A HN 0.873 nan 8.150 nan 0.000 0.446 240 D N -2.197 118.169 120.400 -0.056 0.000 2.349 240 D HA 0.271 4.917 4.640 0.010 0.000 0.224 240 D C 1.134 177.411 176.300 -0.038 0.000 1.029 240 D CA 0.934 54.915 54.000 -0.031 0.000 0.879 240 D CB -0.563 40.226 40.800 -0.019 0.000 0.906 240 D HN 0.784 nan 8.370 nan 0.000 0.528 241 G N -0.299 108.434 108.800 -0.113 0.000 2.176 241 G HA2 -0.255 3.711 3.960 0.010 0.000 0.232 241 G HA3 -0.255 3.711 3.960 0.010 0.000 0.232 241 G C 0.521 175.218 174.900 -0.340 0.000 0.986 241 G CA 0.476 45.477 45.100 -0.165 0.000 0.643 241 G HN 0.786 nan 8.290 nan 0.000 0.522 242 T N -2.542 111.812 114.554 -0.334 0.000 2.880 242 T HA 0.686 5.042 4.350 0.010 0.000 0.279 242 T C 0.088 174.363 174.700 -0.708 0.000 0.990 242 T CA -0.439 61.439 62.100 -0.369 0.000 0.938 242 T CB 1.653 70.453 68.868 -0.112 0.000 1.206 242 T HN 0.468 nan 8.240 nan 0.000 0.573 243 W N -0.896 120.151 121.300 -0.422 0.000 2.820 243 W HA 0.663 5.329 4.660 0.009 0.000 0.350 243 W C -1.160 175.078 176.519 -0.468 0.000 1.116 243 W CA -1.051 55.963 57.345 -0.552 0.000 1.146 243 W CB 1.375 30.319 29.460 -0.861 0.000 1.433 243 W HN 0.792 nan 8.180 nan 0.000 0.561 244 Y N 2.217 122.568 120.300 0.085 0.000 2.492 244 Y HA 0.710 5.265 4.550 0.009 0.000 0.346 244 Y C -1.877 174.203 175.900 0.300 0.000 0.997 244 Y CA -1.443 56.791 58.100 0.224 0.000 1.025 244 Y CB 1.407 39.979 38.460 0.186 0.000 1.263 244 Y HN 0.376 nan 8.280 nan 0.000 0.454 245 L N 5.585 126.619 121.223 -0.316 0.000 2.472 245 L HA 0.663 5.010 4.340 0.010 0.000 0.260 245 L C -1.745 174.777 176.870 -0.580 0.000 0.963 245 L CA -0.601 54.072 54.840 -0.279 0.000 0.829 245 L CB 2.279 44.334 42.059 -0.007 0.000 1.348 245 L HN 0.757 nan 8.230 nan 0.000 0.408 246 R N 2.905 123.159 120.500 -0.410 0.000 2.532 246 R HA 0.917 5.263 4.340 0.010 0.000 0.295 246 R C -1.100 175.062 176.300 -0.231 0.000 0.968 246 R CA -0.602 55.274 56.100 -0.374 0.000 0.916 246 R CB 1.947 32.096 30.300 -0.252 0.000 1.124 246 R HN 0.772 nan 8.270 nan 0.000 0.463 247 A N 1.548 124.246 122.820 -0.202 0.000 2.335 247 A HA 0.504 4.830 4.320 0.010 0.000 0.304 247 A C -0.419 177.234 177.584 0.115 0.000 1.118 247 A CA -0.697 51.296 52.037 -0.074 0.000 0.757 247 A CB 1.226 20.148 19.000 -0.130 0.000 1.188 247 A HN 0.728 nan 8.150 nan 0.000 0.460 248 T N -0.246 114.329 114.554 0.035 0.000 2.940 248 T HA 0.770 5.126 4.350 0.010 0.000 0.288 248 T C -0.734 173.830 174.700 -0.227 0.000 1.033 248 T CA -0.712 61.350 62.100 -0.063 0.000 1.033 248 T CB 1.447 70.251 68.868 -0.107 0.000 1.079 248 T HN 1.133 nan 8.240 nan 0.000 0.496 249 L N 0.561 121.472 121.223 -0.521 0.000 2.455 249 L HA 0.595 4.941 4.340 0.010 0.000 0.264 249 L C -1.092 175.470 176.870 -0.514 0.000 0.968 249 L CA -0.444 54.037 54.840 -0.599 0.000 0.827 249 L CB 2.218 43.664 42.059 -1.023 0.000 1.317 249 L HN 0.875 nan 8.230 nan 0.000 0.407 250 E N 3.520 123.515 120.200 -0.342 0.000 2.191 250 E HA 0.759 5.115 4.350 0.010 0.000 0.274 250 E C -1.317 175.143 176.600 -0.234 0.000 0.948 250 E CA -0.767 55.474 56.400 -0.264 0.000 0.802 250 E CB 2.333 31.928 29.700 -0.174 0.000 1.137 250 E HN 0.494 nan 8.360 nan 0.000 0.397 251 V N -1.021 118.773 119.914 -0.200 0.000 3.048 251 V HA 0.736 4.862 4.120 0.010 0.000 0.303 251 V C -0.223 175.806 176.094 -0.108 0.000 1.214 251 V CA -1.366 60.835 62.300 -0.166 0.000 0.984 251 V CB 1.337 32.981 31.823 -0.298 0.000 1.054 251 V HN 0.792 nan 8.190 nan 0.000 0.430 252 A N 2.178 124.915 122.820 -0.139 0.000 2.466 252 A HA 0.703 5.030 4.320 0.010 0.000 0.238 252 A C 1.696 179.126 177.584 -0.256 0.000 1.074 252 A CA 0.417 52.215 52.037 -0.399 0.000 0.774 252 A CB 0.389 19.169 19.000 -0.365 0.000 1.015 252 A HN 2.253 nan 8.150 nan 0.000 0.498 253 A N 1.773 124.448 122.820 -0.243 0.000 1.917 253 A HA 0.006 4.332 4.320 0.010 0.000 0.219 253 A C 2.074 179.611 177.584 -0.078 0.000 1.182 253 A CA 2.260 54.223 52.037 -0.124 0.000 0.633 253 A CB -1.145 17.806 19.000 -0.081 0.000 0.819 253 A HN 1.567 nan 8.150 nan 0.000 0.448 254 G N -1.545 107.204 108.800 -0.085 0.000 2.848 254 G HA2 0.103 4.069 3.960 0.010 0.000 0.208 254 G HA3 0.103 4.069 3.960 0.010 0.000 0.208 254 G C 0.980 175.856 174.900 -0.041 0.000 1.152 254 G CA 0.468 45.542 45.100 -0.044 0.000 0.789 254 G HN 0.537 nan 8.290 nan 0.000 0.531 255 E N -0.016 120.140 120.200 -0.073 0.000 2.526 255 E HA 0.222 4.578 4.350 0.010 0.000 0.208 255 E C 2.244 178.792 176.600 -0.086 0.000 0.997 255 E CA 0.241 56.600 56.400 -0.068 0.000 0.961 255 E CB 0.828 30.478 29.700 -0.083 0.000 1.030 255 E HN 0.330 nan 8.360 nan 0.000 0.483 256 A N 1.496 124.256 122.820 -0.100 0.000 2.015 256 A HA 0.126 4.453 4.320 0.010 0.000 0.219 256 A C 1.528 179.114 177.584 0.004 0.000 1.163 256 A CA 0.946 52.886 52.037 -0.161 0.000 0.646 256 A CB -0.100 18.794 19.000 -0.176 0.000 0.806 256 A HN 0.186 nan 8.150 nan 0.000 0.448 257 A N -1.130 121.744 122.820 0.090 0.000 2.386 257 A HA 0.431 4.757 4.320 0.010 0.000 0.248 257 A C 0.826 178.483 177.584 0.122 0.000 1.082 257 A CA 0.503 52.631 52.037 0.152 0.000 0.789 257 A CB 0.109 19.184 19.000 0.126 0.000 1.025 257 A HN 0.496 nan 8.150 nan 0.000 0.490 258 D N -1.249 119.249 120.400 0.163 0.000 2.839 258 D HA -0.137 4.509 4.640 0.010 0.000 0.194 258 D C -0.459 175.966 176.300 0.208 0.000 0.988 258 D CA 0.976 55.071 54.000 0.158 0.000 1.009 258 D CB -1.103 39.758 40.800 0.101 0.000 1.067 258 D HN 0.526 nan 8.370 nan 0.000 0.444 259 L N 1.127 122.495 121.223 0.243 0.000 2.334 259 L HA 0.437 4.784 4.340 0.010 0.000 0.277 259 L C 0.823 177.927 176.870 0.391 0.000 1.075 259 L CA 0.001 55.011 54.840 0.284 0.000 0.804 259 L CB 1.667 43.834 42.059 0.181 0.000 1.174 259 L HN 0.114 nan 8.230 nan 0.000 0.438 260 S N 1.226 117.093 115.700 0.280 0.000 2.618 260 S HA 0.523 5.000 4.470 0.010 0.000 0.277 260 S C -1.068 173.361 174.600 -0.284 0.000 1.138 260 S CA -0.907 57.267 58.200 -0.043 0.000 0.844 260 S CB 1.817 64.817 63.200 -0.333 0.000 1.127 260 S HN 0.640 nan 8.310 nan 0.000 0.474 261 c N 1.675 119.899 118.600 -0.626 0.000 2.351 261 c HA 0.809 5.385 4.570 0.010 0.000 0.326 261 c C -0.114 173.700 174.090 -0.461 0.000 1.272 261 c CA -0.394 55.436 56.329 -0.832 0.000 1.650 261 c CB 0.396 42.206 42.510 -1.167 0.000 2.257 261 c HN 1.045 nan 8.230 nan 0.000 0.505 262 R N 4.560 124.884 120.500 -0.292 0.000 2.437 262 R HA 0.767 5.113 4.340 0.010 0.000 0.310 262 R C -1.713 174.601 176.300 0.022 0.000 0.955 262 R CA -0.375 55.678 56.100 -0.079 0.000 0.851 262 R CB 1.461 31.816 30.300 0.092 0.000 1.161 262 R HN 0.649 nan 8.270 nan 0.000 0.446 263 V N 4.665 124.585 119.914 0.010 0.000 2.448 263 V HA 0.418 4.544 4.120 0.010 0.000 0.295 263 V C -0.589 175.555 176.094 0.083 0.000 1.025 263 V CA -0.838 61.485 62.300 0.039 0.000 0.859 263 V CB 1.695 33.474 31.823 -0.073 0.000 0.988 263 V HN 0.749 nan 8.190 nan 0.000 0.431 264 K N 3.802 124.300 120.400 0.163 0.000 2.270 264 K HA 0.673 4.999 4.320 0.010 0.000 0.255 264 K C -0.886 175.778 176.600 0.107 0.000 0.936 264 K CA -0.714 55.602 56.287 0.050 0.000 0.809 264 K CB 1.819 34.237 32.500 -0.136 0.000 1.131 264 K HN 0.821 nan 8.250 nan 0.000 0.427 265 H N 0.553 119.592 119.070 -0.052 0.000 3.085 265 H HA 0.015 4.577 4.556 0.011 0.000 0.356 265 H C 0.433 175.748 175.328 -0.021 0.000 1.178 265 H CA -0.199 55.821 56.048 -0.048 0.000 1.214 265 H CB 1.944 31.671 29.762 -0.058 0.000 1.881 265 H HN 0.721 nan 8.280 nan 0.000 0.538 266 S N 2.066 117.438 115.700 -0.548 0.000 2.423 266 S HA -0.256 4.220 4.470 0.010 0.000 0.238 266 S C 1.880 176.369 174.600 -0.184 0.000 1.028 266 S CA 1.817 59.809 58.200 -0.348 0.000 1.000 266 S CB -0.426 62.550 63.200 -0.374 0.000 0.797 266 S HN 0.586 nan 8.310 nan 0.000 0.487 267 S N 1.661 117.300 115.700 -0.101 0.000 2.461 267 S HA 0.198 4.674 4.470 0.010 0.000 0.228 267 S C 1.694 176.361 174.600 0.113 0.000 1.005 267 S CA 0.387 58.660 58.200 0.122 0.000 0.942 267 S CB -0.718 62.695 63.200 0.356 0.000 0.776 267 S HN 0.547 nan 8.310 nan 0.000 0.514 268 L N 0.882 122.167 121.223 0.105 0.000 2.478 268 L HA 0.165 4.511 4.340 0.010 0.000 0.223 268 L C 0.472 177.362 176.870 0.032 0.000 1.140 268 L CA 0.531 55.417 54.840 0.076 0.000 0.842 268 L CB -0.823 41.281 42.059 0.074 0.000 0.953 268 L HN 0.336 nan 8.230 nan 0.000 0.452 269 E N -0.302 119.903 120.200 0.009 0.000 2.389 269 E HA -0.266 4.090 4.350 0.010 0.000 0.243 269 E C 1.043 177.635 176.600 -0.013 0.000 1.154 269 E CA 0.186 56.583 56.400 -0.005 0.000 0.723 269 E CB -1.755 27.949 29.700 0.007 0.000 1.261 269 E HN 0.652 nan 8.360 nan 0.000 0.390 270 G N -0.267 108.517 108.800 -0.026 0.000 2.179 270 G HA2 -0.341 3.625 3.960 0.010 0.000 0.260 270 G HA3 -0.341 3.625 3.960 0.010 0.000 0.260 270 G C 0.035 174.918 174.900 -0.028 0.000 0.977 270 G CA 0.368 45.445 45.100 -0.038 0.000 0.641 270 G HN 0.228 nan 8.290 nan 0.000 0.533 271 Q N 1.618 121.412 119.800 -0.009 0.000 2.509 271 Q HA 0.326 4.672 4.340 0.010 0.000 0.236 271 Q C -0.620 175.383 176.000 0.006 0.000 1.073 271 Q CA -0.421 55.383 55.803 0.002 0.000 0.867 271 Q CB 1.032 29.780 28.738 0.016 0.000 1.181 271 Q HN 0.430 nan 8.270 nan 0.000 0.526 272 D N 1.678 122.073 120.400 -0.009 0.000 2.423 272 D HA 0.111 4.757 4.640 0.010 0.000 0.238 272 D C 0.429 176.731 176.300 0.003 0.000 1.142 272 D CA 0.173 54.168 54.000 -0.010 0.000 0.884 272 D CB 1.184 41.965 40.800 -0.033 0.000 1.199 272 D HN 0.377 nan 8.370 nan 0.000 0.438 273 I N 1.522 122.093 120.570 0.001 0.000 2.396 273 I HA 0.074 4.250 4.170 0.010 0.000 0.289 273 I C -0.238 175.845 176.117 -0.056 0.000 1.056 273 I CA -0.294 61.002 61.300 -0.006 0.000 1.365 273 I CB 0.676 38.675 38.000 -0.000 0.000 1.407 273 I HN -0.108 nan 8.210 nan 0.000 0.509 274 V N 8.092 127.967 119.914 -0.065 0.000 2.407 274 V HA 0.377 4.503 4.120 0.010 0.000 0.291 274 V C -0.369 175.553 176.094 -0.286 0.000 1.018 274 V CA -0.583 61.595 62.300 -0.203 0.000 0.842 274 V CB 1.712 33.442 31.823 -0.155 0.000 0.996 274 V HN 0.351 nan 8.190 nan 0.000 0.426 275 L N 5.569 126.551 121.223 -0.401 0.000 2.329 275 L HA 0.626 4.972 4.340 0.010 0.000 0.279 275 L C -0.810 175.813 176.870 -0.410 0.000 1.014 275 L CA -0.645 54.044 54.840 -0.251 0.000 0.814 275 L CB 1.559 43.562 42.059 -0.092 0.000 1.257 275 L HN 0.489 nan 8.230 nan 0.000 0.424 276 Y N 1.595 121.962 120.300 0.111 0.000 2.352 276 Y HA 0.265 4.821 4.550 0.010 0.000 0.339 276 Y C -0.085 175.943 175.900 0.214 0.000 0.992 276 Y CA -0.634 57.562 58.100 0.161 0.000 1.100 276 Y CB 1.463 39.996 38.460 0.122 0.000 1.192 276 Y HN 0.539 nan 8.280 nan 0.000 0.458 277 W N 6.758 128.188 121.300 0.216 0.000 2.210 277 W HA 0.052 4.717 4.660 0.008 0.000 0.330 277 W C -0.378 176.153 176.519 0.020 0.000 1.334 277 W CA 0.048 57.407 57.345 0.023 0.000 1.227 277 W CB 0.592 30.079 29.460 0.046 0.000 1.178 277 W HN 0.690 nan 8.180 nan 0.000 0.560 278 H N 4.952 123.739 119.070 -0.472 0.000 2.525 278 H HA 0.270 4.831 4.556 0.009 0.000 0.339 278 H C 0.607 175.902 175.328 -0.055 0.000 1.109 278 H CA -0.124 55.783 56.048 -0.236 0.000 1.352 278 H CB 0.672 30.295 29.762 -0.231 0.000 1.461 278 H HN 0.549 nan 8.280 nan 0.000 0.533 279 H N 0.000 119.124 119.070 0.090 0.000 2.539 279 H HA 0.000 4.563 4.556 0.012 0.000 0.296 279 H CA 0.000 56.118 56.048 0.117 0.000 1.023 279 H CB 0.000 29.838 29.762 0.126 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496