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 1j99_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDDFLWFEGI AFPTMGFRSE TLRKVRDEFV IRDEDVIILT YPKSGTNWLA DATA SEQUENCE EILCLMHSKG DAKWIQSVPI WERSPWVESE IGYTALSETE SPRLFSSHLP DATA SEQUENCE IQLFPKSFFS SKAKVIYLMR NPRDVLVSGY FFWKNMKFLK KPKSWEEYFE DATA SEQUENCE WFCQGTVLYG SWFDHIHGWM PMREEKNFLL LSYEELKQDT GRTIEKICQF DATA SEQUENCE LGKTLEPEEL NLILKNSSFQ SMKENKMSNY SLLSVDYVVD KTQLLRKGVS DATA SEQUENCE GDWKNHFTVA QAEDFDKLFQ EKMADLPREL FPWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.404 174.600 -0.326 0.000 1.055 2 S CA 0.000 58.056 58.200 -0.241 0.000 1.107 2 S CB 0.000 63.123 63.200 -0.129 0.000 0.593 3 D N 3.362 123.467 120.400 -0.493 0.000 2.948 3 D HA 0.125 4.767 4.640 0.003 0.000 0.241 3 D C -0.205 175.837 176.300 -0.430 0.000 1.198 3 D CA 0.426 54.174 54.000 -0.420 0.000 0.926 3 D CB -0.361 40.224 40.800 -0.358 0.000 1.151 3 D HN 0.501 nan 8.370 nan 0.000 0.441 4 D N -0.287 119.931 120.400 -0.303 0.000 3.124 4 D HA -0.166 4.476 4.640 0.003 0.000 0.212 4 D C -0.360 175.970 176.300 0.049 0.000 1.092 4 D CA 0.428 54.388 54.000 -0.066 0.000 0.939 4 D CB -1.342 39.502 40.800 0.074 0.000 1.088 4 D HN 0.413 nan 8.370 nan 0.000 0.432 5 F N -2.484 117.477 119.950 0.019 0.000 2.740 5 F HA 0.451 4.980 4.527 0.003 0.000 0.312 5 F C -1.874 173.979 175.800 0.088 0.000 1.121 5 F CA -1.351 56.667 58.000 0.030 0.000 0.977 5 F CB 0.420 39.419 39.000 -0.001 0.000 1.265 5 F HN -0.199 nan 8.300 nan 0.000 0.443 6 L N 4.413 125.833 121.223 0.328 0.000 2.281 6 L HA 0.349 4.691 4.340 0.003 0.000 0.285 6 L C -0.833 176.365 176.870 0.548 0.000 1.074 6 L CA -0.526 54.491 54.840 0.294 0.000 0.817 6 L CB 0.534 42.695 42.059 0.169 0.000 1.168 6 L HN 0.801 nan 8.230 nan 0.000 0.434 7 W N 7.416 128.894 121.300 0.295 0.000 2.361 7 W HA 0.342 5.004 4.660 0.003 0.000 0.309 7 W C -1.750 174.949 176.519 0.301 0.000 1.122 7 W CA -0.859 56.684 57.345 0.331 0.000 1.208 7 W CB 1.422 31.057 29.460 0.291 0.000 1.246 7 W HN 0.522 nan 8.180 nan 0.000 0.490 8 F N 6.691 126.502 119.950 -0.232 0.000 2.617 8 F HA 0.166 4.695 4.527 0.003 0.000 0.325 8 F C 0.123 175.736 175.800 -0.312 0.000 1.179 8 F CA -0.528 57.340 58.000 -0.220 0.000 0.965 8 F CB 0.793 39.649 39.000 -0.239 0.000 1.232 8 F HN 0.431 nan 8.300 nan 0.000 0.461 9 E N 4.076 123.774 120.200 -0.836 0.000 2.328 9 E HA -0.233 4.119 4.350 0.003 0.000 0.233 9 E C 1.085 177.384 176.600 -0.502 0.000 1.219 9 E CA 1.359 57.362 56.400 -0.662 0.000 0.717 9 E CB -1.526 27.730 29.700 -0.741 0.000 1.210 9 E HN 1.403 nan 8.360 nan 0.000 0.381 10 G N -0.784 107.580 108.800 -0.727 0.000 2.148 10 G HA2 -0.298 3.664 3.960 0.003 0.000 0.254 10 G HA3 -0.298 3.664 3.960 0.003 0.000 0.254 10 G C 0.219 174.476 174.900 -1.072 0.000 0.981 10 G CA 0.411 45.067 45.100 -0.740 0.000 0.670 10 G HN 0.324 nan 8.290 nan 0.000 0.528 11 I N 0.420 120.334 120.570 -1.092 0.000 2.545 11 I HA 0.709 4.881 4.170 0.003 0.000 0.292 11 I C 0.500 176.259 176.117 -0.596 0.000 1.040 11 I CA -1.195 59.692 61.300 -0.689 0.000 1.068 11 I CB 1.592 39.442 38.000 -0.250 0.000 1.251 11 I HN 0.298 nan 8.210 nan 0.000 0.424 12 A N 6.068 128.623 122.820 -0.441 0.000 2.331 12 A HA 0.789 5.111 4.320 0.003 0.000 0.283 12 A C -1.087 176.164 177.584 -0.556 0.000 1.142 12 A CA -0.030 51.902 52.037 -0.174 0.000 0.812 12 A CB 0.245 19.058 19.000 -0.311 0.000 1.074 12 A HN 0.453 nan 8.150 nan 0.000 0.497 13 F N 1.224 121.001 119.950 -0.289 0.000 2.611 13 F HA 0.567 5.095 4.527 0.003 0.000 0.324 13 F C -2.218 173.341 175.800 -0.402 0.000 1.061 13 F CA -2.296 55.352 58.000 -0.587 0.000 0.954 13 F CB 1.583 40.172 39.000 -0.684 0.000 1.301 13 F HN 0.312 nan 8.300 nan 0.000 0.482 14 P HA 0.095 nan 4.420 nan 0.000 0.268 14 P C 0.321 177.661 177.300 0.067 0.000 1.208 14 P CA 0.334 63.364 63.100 -0.118 0.000 0.777 14 P CB 0.542 32.207 31.700 -0.058 0.000 0.875 15 T N -0.073 114.567 114.554 0.144 0.000 2.978 15 T HA 0.095 4.447 4.350 0.003 0.000 0.262 15 T C 0.790 175.593 174.700 0.172 0.000 1.063 15 T CA 1.099 63.287 62.100 0.147 0.000 1.140 15 T CB -0.078 68.868 68.868 0.129 0.000 0.886 15 T HN 0.283 nan 8.240 nan 0.000 0.470 16 M N 1.146 120.892 119.600 0.243 0.000 2.149 16 M HA 0.493 4.975 4.480 0.003 0.000 0.342 16 M C 1.194 177.668 176.300 0.290 0.000 1.068 16 M CA -0.080 55.364 55.300 0.240 0.000 0.991 16 M CB 0.711 33.499 32.600 0.314 0.000 1.596 16 M HN 0.416 nan 8.290 nan 0.000 0.439 17 G N 2.825 111.730 108.800 0.174 0.000 2.184 17 G HA2 -0.184 3.778 3.960 0.003 0.000 0.206 17 G HA3 -0.184 3.778 3.960 0.003 0.000 0.206 17 G C -0.542 174.214 174.900 -0.240 0.000 0.995 17 G CA -0.569 44.531 45.100 0.000 0.000 0.651 17 G HN 0.517 nan 8.290 nan 0.000 0.511 18 F N 0.217 120.160 119.950 -0.011 0.000 2.565 18 F HA 0.836 5.365 4.527 0.003 0.000 0.313 18 F C 0.461 176.192 175.800 -0.116 0.000 1.091 18 F CA -0.893 57.064 58.000 -0.071 0.000 0.915 18 F CB 1.998 40.961 39.000 -0.062 0.000 1.208 18 F HN -0.032 nan 8.300 nan 0.000 0.453 19 R N 0.494 120.973 120.500 -0.034 0.000 2.673 19 R HA 0.364 4.706 4.340 0.003 0.000 0.281 19 R C 0.499 176.676 176.300 -0.206 0.000 0.991 19 R CA -0.497 55.544 56.100 -0.098 0.000 0.896 19 R CB 2.318 32.554 30.300 -0.107 0.000 1.201 19 R HN 0.739 nan 8.270 nan 0.000 0.457 20 S N 1.437 117.035 115.700 -0.170 0.000 2.387 20 S HA -0.210 4.262 4.470 0.003 0.000 0.230 20 S C 1.106 175.561 174.600 -0.242 0.000 1.035 20 S CA 1.807 59.877 58.200 -0.216 0.000 1.014 20 S CB -0.012 63.183 63.200 -0.008 0.000 0.836 20 S HN 0.563 nan 8.310 nan 0.000 0.466 21 E N 0.659 120.761 120.200 -0.164 0.000 2.152 21 E HA -0.013 4.339 4.350 0.003 0.000 0.192 21 E C 2.184 178.649 176.600 -0.225 0.000 0.983 21 E CA 1.099 57.414 56.400 -0.141 0.000 0.818 21 E CB -0.735 28.906 29.700 -0.098 0.000 0.758 21 E HN 0.312 nan 8.360 nan 0.000 0.467 22 T N 1.150 115.518 114.554 -0.310 0.000 2.777 22 T HA -0.050 4.302 4.350 0.003 0.000 0.266 22 T C 1.767 176.231 174.700 -0.394 0.000 1.040 22 T CA 0.794 62.626 62.100 -0.446 0.000 1.141 22 T CB -0.240 68.344 68.868 -0.474 0.000 0.868 22 T HN 0.071 nan 8.240 nan 0.000 0.444 23 L N 0.563 121.504 121.223 -0.469 0.000 2.079 23 L HA -0.088 4.253 4.340 0.003 0.000 0.210 23 L C 2.880 179.530 176.870 -0.366 0.000 1.081 23 L CA 1.279 55.757 54.840 -0.603 0.000 0.752 23 L CB -0.499 40.728 42.059 -1.387 0.000 0.896 23 L HN 0.158 nan 8.230 nan 0.000 0.433 24 R N 0.705 121.064 120.500 -0.235 0.000 2.090 24 R HA -0.129 4.213 4.340 0.003 0.000 0.228 24 R C 2.173 178.506 176.300 0.054 0.000 1.110 24 R CA 1.170 57.309 56.100 0.066 0.000 0.973 24 R CB 0.064 30.431 30.300 0.112 0.000 0.869 24 R HN 0.312 nan 8.270 nan 0.000 0.440 25 K N -0.007 120.383 120.400 -0.016 0.000 2.217 25 K HA -0.030 4.292 4.320 0.003 0.000 0.202 25 K C 1.955 178.669 176.600 0.189 0.000 1.051 25 K CA 0.782 57.110 56.287 0.068 0.000 0.952 25 K CB 0.132 32.636 32.500 0.007 0.000 0.736 25 K HN 0.024 nan 8.250 nan 0.000 0.453 26 V N 1.415 121.406 119.914 0.128 0.000 2.287 26 V HA -0.292 3.830 4.120 0.003 0.000 0.248 26 V C 2.422 178.616 176.094 0.167 0.000 1.053 26 V CA 1.957 64.362 62.300 0.176 0.000 1.027 26 V CB -0.411 31.443 31.823 0.053 0.000 0.646 26 V HN 0.273 nan 8.190 nan 0.000 0.447 27 R N 0.592 121.189 120.500 0.162 0.000 2.055 27 R HA -0.104 4.238 4.340 0.003 0.000 0.228 27 R C 1.938 178.347 176.300 0.183 0.000 1.143 27 R CA 2.059 58.272 56.100 0.188 0.000 0.945 27 R CB -0.818 29.605 30.300 0.205 0.000 0.841 27 R HN 0.479 nan 8.270 nan 0.000 0.429 28 D N -0.069 120.426 120.400 0.159 0.000 2.149 28 D HA -0.094 4.548 4.640 0.003 0.000 0.201 28 D C 1.123 177.505 176.300 0.137 0.000 0.972 28 D CA 1.565 55.646 54.000 0.135 0.000 0.835 28 D CB 0.151 41.015 40.800 0.106 0.000 0.966 28 D HN 0.595 nan 8.370 nan 0.000 0.476 29 E N -0.969 119.331 120.200 0.168 0.000 2.474 29 E HA 0.062 4.414 4.350 0.003 0.000 0.215 29 E C 0.358 177.058 176.600 0.167 0.000 0.867 29 E CA -0.509 55.983 56.400 0.152 0.000 1.135 29 E CB 0.155 29.937 29.700 0.138 0.000 1.147 29 E HN 0.054 nan 8.360 nan 0.000 0.534 30 F N 2.887 122.886 119.950 0.082 0.000 2.607 30 F HA 0.047 4.576 4.527 0.003 0.000 0.374 30 F C -0.123 175.672 175.800 -0.008 0.000 1.104 30 F CA -0.079 57.920 58.000 -0.002 0.000 1.296 30 F CB 0.684 39.664 39.000 -0.033 0.000 1.085 30 F HN -0.320 nan 8.300 nan 0.000 0.584 31 V N 7.853 127.376 119.914 -0.652 0.000 2.370 31 V HA 0.258 4.379 4.120 0.003 0.000 0.283 31 V C 0.249 176.118 176.094 -0.374 0.000 1.023 31 V CA -0.848 61.232 62.300 -0.366 0.000 0.857 31 V CB 1.069 32.725 31.823 -0.278 0.000 0.985 31 V HN 0.478 nan 8.190 nan 0.000 0.443 32 I N 5.345 125.911 120.570 -0.007 0.000 2.440 32 I HA 0.486 4.657 4.170 0.003 0.000 0.294 32 I C 0.480 176.648 176.117 0.085 0.000 0.995 32 I CA -0.249 61.148 61.300 0.161 0.000 1.306 32 I CB 1.481 39.679 38.000 0.331 0.000 1.407 32 I HN 0.589 nan 8.210 nan 0.000 0.501 33 R N 3.381 123.945 120.500 0.107 0.000 2.787 33 R HA 0.289 4.630 4.340 0.003 0.000 0.271 33 R C 0.224 176.570 176.300 0.077 0.000 0.993 33 R CA -0.830 55.306 56.100 0.059 0.000 0.993 33 R CB 1.321 31.641 30.300 0.033 0.000 1.155 33 R HN 0.435 nan 8.270 nan 0.000 0.486 34 D N 1.452 121.876 120.400 0.039 0.000 2.218 34 D HA -0.115 4.527 4.640 0.003 0.000 0.204 34 D C 0.630 176.945 176.300 0.024 0.000 0.976 34 D CA 1.448 55.465 54.000 0.029 0.000 0.853 34 D CB 0.287 41.090 40.800 0.005 0.000 0.939 34 D HN 0.512 nan 8.370 nan 0.000 0.481 35 E N 0.609 120.824 120.200 0.025 0.000 2.478 35 E HA 0.036 4.388 4.350 0.003 0.000 0.194 35 E C 0.086 176.701 176.600 0.026 0.000 1.045 35 E CA 0.006 56.414 56.400 0.013 0.000 0.868 35 E CB 0.132 29.837 29.700 0.009 0.000 0.885 35 E HN 0.180 nan 8.360 nan 0.000 0.505 36 D N 0.442 120.882 120.400 0.066 0.000 2.382 36 D HA 0.097 4.739 4.640 0.003 0.000 0.240 36 D C -0.378 175.910 176.300 -0.020 0.000 1.146 36 D CA 0.190 54.237 54.000 0.079 0.000 0.897 36 D CB 1.328 42.249 40.800 0.202 0.000 1.197 36 D HN -0.195 nan 8.370 nan 0.000 0.432 37 V N 2.740 122.585 119.914 -0.116 0.000 2.577 37 V HA 0.424 4.545 4.120 0.003 0.000 0.303 37 V C 0.000 175.877 176.094 -0.363 0.000 1.042 37 V CA -0.675 61.528 62.300 -0.162 0.000 0.872 37 V CB 1.562 33.321 31.823 -0.108 0.000 0.998 37 V HN 0.320 nan 8.190 nan 0.000 0.423 38 I N 5.354 125.699 120.570 -0.375 0.000 2.498 38 I HA 0.522 4.694 4.170 0.003 0.000 0.290 38 I C -0.606 175.278 176.117 -0.388 0.000 1.032 38 I CA -0.552 60.425 61.300 -0.538 0.000 1.073 38 I CB 2.267 39.922 38.000 -0.575 0.000 1.251 38 I HN 0.402 nan 8.210 nan 0.000 0.426 39 I N 6.657 127.002 120.570 -0.376 0.000 2.325 39 I HA 0.325 4.497 4.170 0.003 0.000 0.291 39 I C -0.525 175.374 176.117 -0.364 0.000 1.019 39 I CA -0.310 60.790 61.300 -0.333 0.000 1.302 39 I CB 0.796 38.627 38.000 -0.282 0.000 1.401 39 I HN 0.298 nan 8.210 nan 0.000 0.485 40 L N 6.927 127.890 121.223 -0.434 0.000 2.313 40 L HA 0.654 4.996 4.340 0.003 0.000 0.283 40 L C -0.139 176.417 176.870 -0.523 0.000 1.013 40 L CA -0.390 54.163 54.840 -0.479 0.000 0.816 40 L CB 1.875 43.498 42.059 -0.728 0.000 1.236 40 L HN 0.633 nan 8.230 nan 0.000 0.419 41 T N -1.389 113.010 114.554 -0.258 0.000 2.889 41 T HA 0.333 4.684 4.350 0.003 0.000 0.315 41 T C -1.041 173.647 174.700 -0.020 0.000 1.291 41 T CA -0.739 61.236 62.100 -0.209 0.000 1.028 41 T CB 1.363 70.218 68.868 -0.022 0.000 1.235 41 T HN 0.313 nan 8.240 nan 0.000 0.491 42 Y N 3.869 123.964 120.300 -0.343 0.000 2.346 42 Y HA 0.428 4.980 4.550 0.003 0.000 0.330 42 Y C -2.130 173.586 175.900 -0.307 0.000 1.178 42 Y CA -1.790 56.004 58.100 -0.509 0.000 1.331 42 Y CB 0.873 39.093 38.460 -0.400 0.000 1.253 42 Y HN 0.479 nan 8.280 nan 0.000 0.529 43 P HA -0.090 nan 4.420 nan 0.000 0.265 43 P C -0.828 176.396 177.300 -0.127 0.000 1.187 43 P CA 0.362 63.048 63.100 -0.690 0.000 0.766 43 P CB 0.515 31.795 31.700 -0.699 0.000 0.820 44 K N -0.005 120.342 120.400 -0.088 0.000 3.299 44 K HA -0.078 4.244 4.320 0.003 0.000 0.284 44 K C 0.338 176.947 176.600 0.015 0.000 1.235 44 K CA 0.575 56.834 56.287 -0.048 0.000 0.833 44 K CB -2.890 29.573 32.500 -0.060 0.000 1.330 44 K HN 0.490 nan 8.250 nan 0.000 0.510 45 S N -0.772 114.972 115.700 0.074 0.000 2.554 45 S HA 0.353 4.824 4.470 0.003 0.000 0.226 45 S C 1.200 175.908 174.600 0.181 0.000 0.980 45 S CA 0.383 58.634 58.200 0.086 0.000 0.939 45 S CB 1.124 64.407 63.200 0.139 0.000 0.832 45 S HN 0.739 nan 8.310 nan 0.000 0.486 46 G N 1.254 110.204 108.800 0.248 0.000 2.159 46 G HA2 -0.241 3.721 3.960 0.003 0.000 0.170 46 G HA3 -0.241 3.721 3.960 0.003 0.000 0.170 46 G C 0.714 175.814 174.900 0.334 0.000 1.007 46 G CA 0.252 45.628 45.100 0.460 0.000 0.672 46 G HN 0.377 nan 8.290 nan 0.000 0.507 47 T N 1.849 116.559 114.554 0.260 0.000 2.649 47 T HA -0.278 4.074 4.350 0.003 0.000 0.268 47 T C 2.403 177.217 174.700 0.190 0.000 1.036 47 T CA 2.294 64.515 62.100 0.202 0.000 1.157 47 T CB -0.373 68.679 68.868 0.306 0.000 0.861 47 T HN 0.815 nan 8.240 nan 0.000 0.445 48 N N 0.491 119.343 118.700 0.254 0.000 2.120 48 N HA -0.161 4.580 4.740 0.003 0.000 0.188 48 N C 1.630 177.268 175.510 0.214 0.000 1.024 48 N CA 1.345 54.499 53.050 0.173 0.000 0.852 48 N CB -1.059 37.470 38.487 0.071 0.000 1.003 48 N HN 0.514 nan 8.380 nan 0.000 0.424 49 W N 1.137 122.477 121.300 0.067 0.000 2.355 49 W HA 0.069 4.730 4.660 0.003 0.000 0.309 49 W C 2.037 178.565 176.519 0.015 0.000 1.206 49 W CA 0.502 57.875 57.345 0.047 0.000 1.284 49 W CB -0.913 28.603 29.460 0.093 0.000 1.145 49 W HN 0.182 nan 8.180 nan 0.000 0.502 50 L N 1.630 122.929 121.223 0.127 0.000 2.046 50 L HA -0.085 4.257 4.340 0.003 0.000 0.208 50 L C 2.438 179.296 176.870 -0.020 0.000 1.077 50 L CA 2.871 57.685 54.840 -0.043 0.000 0.747 50 L CB -1.438 40.574 42.059 -0.077 0.000 0.896 50 L HN -0.016 nan 8.230 nan 0.000 0.432 51 A N -1.167 121.655 122.820 0.004 0.000 1.933 51 A HA -0.234 4.088 4.320 0.003 0.000 0.218 51 A C 2.288 179.876 177.584 0.007 0.000 1.175 51 A CA 1.748 53.768 52.037 -0.029 0.000 0.628 51 A CB -0.603 18.367 19.000 -0.050 0.000 0.814 51 A HN 0.586 nan 8.150 nan 0.000 0.444 52 E N -0.456 119.783 120.200 0.064 0.000 2.072 52 E HA -0.141 4.211 4.350 0.003 0.000 0.191 52 E C 1.847 178.493 176.600 0.076 0.000 0.985 52 E CA 1.108 57.556 56.400 0.079 0.000 0.801 52 E CB -0.203 29.573 29.700 0.127 0.000 0.750 52 E HN 0.694 nan 8.360 nan 0.000 0.452 53 I N 0.824 121.438 120.570 0.074 0.000 2.226 53 I HA -0.307 3.864 4.170 0.003 0.000 0.245 53 I C 2.222 178.349 176.117 0.017 0.000 1.100 53 I CA 0.964 62.285 61.300 0.035 0.000 1.374 53 I CB -0.132 37.848 38.000 -0.033 0.000 1.057 53 I HN 0.148 nan 8.210 nan 0.000 0.413 54 L N -0.503 120.717 121.223 -0.005 0.000 2.093 54 L HA -0.255 4.087 4.340 0.003 0.000 0.208 54 L C 2.775 179.652 176.870 0.012 0.000 1.085 54 L CA 0.951 55.785 54.840 -0.009 0.000 0.755 54 L CB -0.634 41.398 42.059 -0.046 0.000 0.904 54 L HN 0.469 nan 8.230 nan 0.000 0.435 55 C N 0.370 119.676 119.300 0.009 0.000 2.429 55 C HA -0.131 4.330 4.460 0.003 0.000 0.277 55 C C 2.715 177.758 174.990 0.088 0.000 1.262 55 C CA 0.618 59.652 59.018 0.025 0.000 1.733 55 C CB -0.751 27.003 27.740 0.024 0.000 2.010 55 C HN 0.437 nan 8.230 nan 0.000 0.483 56 L N 0.165 121.437 121.223 0.082 0.000 2.191 56 L HA -0.139 4.203 4.340 0.003 0.000 0.212 56 L C 2.671 179.588 176.870 0.079 0.000 1.103 56 L CA 1.446 56.340 54.840 0.090 0.000 0.769 56 L CB -0.463 41.642 42.059 0.076 0.000 0.908 56 L HN 0.426 nan 8.230 nan 0.000 0.438 57 M N -1.711 117.931 119.600 0.070 0.000 2.236 57 M HA -0.168 4.314 4.480 0.003 0.000 0.266 57 M C 2.333 178.673 176.300 0.066 0.000 1.070 57 M CA 1.250 56.583 55.300 0.055 0.000 1.137 57 M CB -0.581 32.044 32.600 0.042 0.000 1.378 57 M HN 0.277 nan 8.290 nan 0.000 0.426 58 H N 0.187 119.252 119.070 -0.009 0.000 2.462 58 H HA -0.014 4.543 4.556 0.003 0.000 0.292 58 H C 1.358 176.681 175.328 -0.009 0.000 1.049 58 H CA 1.732 57.767 56.048 -0.023 0.000 1.334 58 H CB 0.410 30.141 29.762 -0.051 0.000 1.404 58 H HN 0.351 nan 8.280 nan 0.000 0.544 59 S N 0.251 116.006 115.700 0.092 0.000 2.582 59 S HA 0.165 4.637 4.470 0.003 0.000 0.234 59 S C 0.441 175.080 174.600 0.066 0.000 0.961 59 S CA -0.554 57.700 58.200 0.091 0.000 0.953 59 S CB 0.288 63.634 63.200 0.243 0.000 0.800 59 S HN 0.177 nan 8.310 nan 0.000 0.471 60 K N 0.667 121.083 120.400 0.026 0.000 3.016 60 K HA -0.224 4.098 4.320 0.003 0.000 0.262 60 K C 1.101 177.723 176.600 0.036 0.000 1.043 60 K CA 0.881 57.180 56.287 0.020 0.000 0.761 60 K CB -2.318 30.183 32.500 0.002 0.000 1.230 60 K HN 1.181 nan 8.250 nan 0.000 0.485 61 G N -0.175 108.657 108.800 0.054 0.000 2.254 61 G HA2 -0.299 3.662 3.960 0.003 0.000 0.225 61 G HA3 -0.299 3.662 3.960 0.003 0.000 0.225 61 G C -0.168 174.765 174.900 0.056 0.000 1.003 61 G CA 0.198 45.328 45.100 0.050 0.000 0.622 61 G HN 0.456 nan 8.290 nan 0.000 0.507 62 D N 1.242 121.684 120.400 0.070 0.000 2.417 62 D HA 0.556 5.198 4.640 0.003 0.000 0.250 62 D C 0.995 177.343 176.300 0.081 0.000 1.166 62 D CA 0.784 54.822 54.000 0.064 0.000 0.881 62 D CB 0.952 41.803 40.800 0.085 0.000 1.164 62 D HN 0.742 nan 8.370 nan 0.000 0.467 63 A N 4.312 127.147 122.820 0.026 0.000 2.574 63 A HA 0.100 4.422 4.320 0.003 0.000 0.283 63 A C 1.606 179.163 177.584 -0.044 0.000 1.270 63 A CA -0.354 51.698 52.037 0.024 0.000 0.945 63 A CB -0.092 18.919 19.000 0.018 0.000 1.127 63 A HN 0.584 nan 8.150 nan 0.000 0.522 64 K N -0.825 119.473 120.400 -0.170 0.000 2.366 64 K HA -0.072 4.250 4.320 0.003 0.000 0.198 64 K C 1.112 177.550 176.600 -0.270 0.000 1.044 64 K CA 0.841 56.972 56.287 -0.260 0.000 0.973 64 K CB -0.155 32.123 32.500 -0.369 0.000 0.767 64 K HN 0.691 nan 8.250 nan 0.000 0.475 65 W N 1.355 122.648 121.300 -0.012 0.000 2.354 65 W HA -0.136 4.526 4.660 0.002 0.000 0.315 65 W C 1.814 178.312 176.519 -0.035 0.000 1.206 65 W CA 0.960 58.295 57.345 -0.017 0.000 1.290 65 W CB -0.199 29.261 29.460 -0.000 0.000 1.152 65 W HN 0.076 nan 8.180 nan 0.000 0.489 66 I N -1.283 119.399 120.570 0.187 0.000 2.756 66 I HA -0.155 4.016 4.170 0.003 0.000 0.262 66 I C 1.637 177.761 176.117 0.011 0.000 1.225 66 I CA 1.460 62.806 61.300 0.077 0.000 1.472 66 I CB -0.687 37.346 38.000 0.054 0.000 1.094 66 I HN 0.170 nan 8.210 nan 0.000 0.454 67 Q N 0.838 120.633 119.800 -0.007 0.000 2.384 67 Q HA 0.030 4.372 4.340 0.003 0.000 0.207 67 Q C 2.228 178.193 176.000 -0.057 0.000 0.904 67 Q CA 0.945 56.720 55.803 -0.046 0.000 0.933 67 Q CB 0.465 29.168 28.738 -0.060 0.000 1.077 67 Q HN 0.707 nan 8.270 nan 0.000 0.522 68 S N -0.817 114.856 115.700 -0.045 0.000 2.506 68 S HA 0.101 4.572 4.470 0.003 0.000 0.230 68 S C 0.755 175.352 174.600 -0.004 0.000 1.066 68 S CA -0.243 57.928 58.200 -0.048 0.000 0.940 68 S CB 0.373 63.505 63.200 -0.114 0.000 0.818 68 S HN 0.004 nan 8.310 nan 0.000 0.518 69 V N 3.304 123.243 119.914 0.042 0.000 2.612 69 V HA 0.551 4.673 4.120 0.003 0.000 0.301 69 V C -2.753 173.269 176.094 -0.120 0.000 1.046 69 V CA -2.333 59.971 62.300 0.007 0.000 0.946 69 V CB 1.248 33.128 31.823 0.096 0.000 1.003 69 V HN 0.245 nan 8.190 nan 0.000 0.459 70 P HA 0.304 nan 4.420 nan 0.000 0.282 70 P C 1.062 178.029 177.300 -0.554 0.000 1.262 70 P CA -0.187 62.563 63.100 -0.584 0.000 0.773 70 P CB 0.795 31.918 31.700 -0.963 0.000 0.879 71 I N 3.556 123.871 120.570 -0.426 0.000 2.182 71 I HA -0.275 3.897 4.170 0.003 0.000 0.248 71 I C 1.161 177.290 176.117 0.021 0.000 1.073 71 I CA 1.788 62.998 61.300 -0.151 0.000 1.335 71 I CB -0.124 37.861 38.000 -0.025 0.000 1.031 71 I HN 0.465 nan 8.210 nan 0.000 0.420 72 W N 1.180 122.650 121.300 0.283 0.000 2.848 72 W HA -0.001 4.660 4.660 0.003 0.000 0.241 72 W C 1.675 178.308 176.519 0.189 0.000 1.289 72 W CA 0.535 58.095 57.345 0.359 0.000 1.396 72 W CB -0.889 28.806 29.460 0.390 0.000 1.138 72 W HN 0.162 nan 8.180 nan 0.000 0.677 73 E N 0.995 121.219 120.200 0.040 0.000 2.256 73 E HA -0.004 4.348 4.350 0.003 0.000 0.198 73 E C 2.218 178.830 176.600 0.020 0.000 0.908 73 E CA 0.499 56.941 56.400 0.071 0.000 0.915 73 E CB -0.139 29.562 29.700 0.002 0.000 0.890 73 E HN 0.432 nan 8.360 nan 0.000 0.484 74 R N 0.528 121.008 120.500 -0.033 0.000 2.275 74 R HA 0.176 4.518 4.340 0.003 0.000 0.199 74 R C 0.946 177.211 176.300 -0.058 0.000 0.989 74 R CA 0.506 56.573 56.100 -0.055 0.000 1.016 74 R CB 0.292 30.553 30.300 -0.065 0.000 0.918 74 R HN -0.160 nan 8.270 nan 0.000 0.473 75 S N 1.897 117.570 115.700 -0.044 0.000 2.488 75 S HA 0.281 4.753 4.470 0.003 0.000 0.151 75 S C -2.661 171.867 174.600 -0.120 0.000 1.401 75 S CA -1.356 56.787 58.200 -0.095 0.000 1.221 75 S CB 0.983 64.077 63.200 -0.177 0.000 1.407 75 S HN 0.082 nan 8.310 nan 0.000 0.406 76 P HA 0.122 nan 4.420 nan 0.000 0.271 76 P C -0.403 176.932 177.300 0.058 0.000 1.218 76 P CA -0.370 62.807 63.100 0.128 0.000 0.780 76 P CB 0.491 32.272 31.700 0.134 0.000 0.901 77 W N 2.990 124.371 121.300 0.135 0.000 2.437 77 W HA 0.050 4.712 4.660 0.003 0.000 0.312 77 W C 1.661 178.220 176.519 0.066 0.000 1.242 77 W CA -0.216 57.205 57.345 0.125 0.000 1.340 77 W CB 1.212 30.771 29.460 0.165 0.000 1.327 77 W HN 0.231 nan 8.180 nan 0.000 0.476 78 V N 4.936 124.939 119.914 0.149 0.000 2.453 78 V HA -0.296 3.826 4.120 0.003 0.000 0.252 78 V C 2.256 178.371 176.094 0.034 0.000 1.068 78 V CA 2.579 64.829 62.300 -0.083 0.000 1.070 78 V CB -0.183 31.423 31.823 -0.363 0.000 0.664 78 V HN 0.587 nan 8.190 nan 0.000 0.461 79 E N 1.012 121.335 120.200 0.207 0.000 2.482 79 E HA -0.026 4.326 4.350 0.003 0.000 0.196 79 E C 1.057 177.696 176.600 0.066 0.000 1.047 79 E CA 0.695 57.229 56.400 0.223 0.000 0.869 79 E CB -0.352 29.622 29.700 0.457 0.000 0.836 79 E HN 0.729 nan 8.360 nan 0.000 0.520 80 S N 0.269 115.925 115.700 -0.072 0.000 2.654 80 S HA 0.201 4.672 4.470 0.003 0.000 0.283 80 S C 0.933 175.374 174.600 -0.265 0.000 1.180 80 S CA -0.805 57.069 58.200 -0.544 0.000 1.021 80 S CB 2.113 64.997 63.200 -0.527 0.000 1.018 80 S HN -0.076 nan 8.310 nan 0.000 0.532 81 E N 1.331 121.337 120.200 -0.322 0.000 2.033 81 E HA -0.155 4.197 4.350 0.003 0.000 0.199 81 E C 1.910 178.482 176.600 -0.046 0.000 1.011 81 E CA 1.626 57.931 56.400 -0.158 0.000 0.815 81 E CB -0.611 28.999 29.700 -0.150 0.000 0.755 81 E HN 0.779 nan 8.360 nan 0.000 0.451 82 I N 1.015 121.551 120.570 -0.056 0.000 2.151 82 I HA -0.241 3.931 4.170 0.003 0.000 0.243 82 I C 2.575 178.729 176.117 0.062 0.000 1.080 82 I CA 1.544 62.852 61.300 0.014 0.000 1.339 82 I CB -0.654 37.353 38.000 0.012 0.000 1.039 82 I HN 0.149 nan 8.210 nan 0.000 0.409 83 G N -0.393 108.449 108.800 0.070 0.000 2.433 83 G HA2 -0.331 3.631 3.960 0.003 0.000 0.216 83 G HA3 -0.331 3.631 3.960 0.003 0.000 0.216 83 G C 1.648 176.573 174.900 0.042 0.000 1.186 83 G CA 0.778 45.930 45.100 0.086 0.000 0.779 83 G HN 0.355 nan 8.290 nan 0.000 0.543 84 Y N 1.770 122.022 120.300 -0.082 0.000 2.165 84 Y HA -0.176 4.376 4.550 0.003 0.000 0.286 84 Y C 3.168 179.065 175.900 -0.005 0.000 1.155 84 Y CA 2.268 60.321 58.100 -0.077 0.000 1.164 84 Y CB -0.425 37.984 38.460 -0.086 0.000 0.978 84 Y HN 0.205 nan 8.280 nan 0.000 0.513 85 T N 0.269 114.959 114.554 0.226 0.000 2.643 85 T HA -0.222 4.130 4.350 0.003 0.000 0.264 85 T C 2.104 176.835 174.700 0.052 0.000 1.045 85 T CA 1.693 63.879 62.100 0.144 0.000 1.155 85 T CB -0.847 68.081 68.868 0.101 0.000 0.863 85 T HN 0.488 nan 8.240 nan 0.000 0.420 86 A N 1.007 123.850 122.820 0.039 0.000 1.908 86 A HA -0.011 4.310 4.320 0.003 0.000 0.218 86 A C 2.336 179.903 177.584 -0.028 0.000 1.181 86 A CA 1.292 53.338 52.037 0.015 0.000 0.627 86 A CB -0.891 18.131 19.000 0.036 0.000 0.818 86 A HN 0.478 nan 8.150 nan 0.000 0.445 87 L N -0.507 120.675 121.223 -0.068 0.000 2.046 87 L HA -0.148 4.194 4.340 0.003 0.000 0.208 87 L C 2.658 179.461 176.870 -0.111 0.000 1.077 87 L CA 1.443 56.212 54.840 -0.118 0.000 0.747 87 L CB -0.460 41.459 42.059 -0.232 0.000 0.896 87 L HN 0.295 nan 8.230 nan 0.000 0.432 88 S N -0.298 115.327 115.700 -0.125 0.000 2.493 88 S HA -0.180 4.292 4.470 0.003 0.000 0.243 88 S C 1.106 175.638 174.600 -0.113 0.000 0.991 88 S CA 1.380 59.479 58.200 -0.169 0.000 0.957 88 S CB -0.433 62.672 63.200 -0.159 0.000 0.756 88 S HN 0.620 nan 8.310 nan 0.000 0.521 89 E N -0.223 119.933 120.200 -0.073 0.000 3.105 89 E HA 0.194 4.546 4.350 0.003 0.000 0.198 89 E C -0.779 175.795 176.600 -0.044 0.000 0.976 89 E CA -0.361 56.008 56.400 -0.050 0.000 1.219 89 E CB 0.413 30.099 29.700 -0.024 0.000 1.081 89 E HN -0.024 nan 8.360 nan 0.000 0.464 90 T N 0.836 115.356 114.554 -0.055 0.000 2.823 90 T HA 0.284 4.636 4.350 0.003 0.000 0.279 90 T C -0.559 174.118 174.700 -0.040 0.000 0.998 90 T CA -0.579 61.496 62.100 -0.043 0.000 0.994 90 T CB 1.668 70.511 68.868 -0.041 0.000 0.960 90 T HN 0.071 nan 8.240 nan 0.000 0.448 91 E N 1.889 122.070 120.200 -0.032 0.000 2.338 91 E HA 0.321 4.673 4.350 0.003 0.000 0.272 91 E C -0.064 176.524 176.600 -0.019 0.000 1.029 91 E CA 0.121 56.505 56.400 -0.027 0.000 0.872 91 E CB 0.540 30.226 29.700 -0.022 0.000 1.015 91 E HN 0.543 nan 8.360 nan 0.000 0.417 92 S N 4.865 120.557 115.700 -0.013 0.000 2.563 92 S HA 0.141 4.613 4.470 0.003 0.000 0.284 92 S C -1.903 172.697 174.600 -0.000 0.000 1.331 92 S CA -0.904 57.296 58.200 -0.000 0.000 1.047 92 S CB -0.019 63.182 63.200 0.002 0.000 0.859 92 S HN 0.460 nan 8.310 nan 0.000 0.514 93 P HA 0.374 nan 4.420 nan 0.000 0.281 93 P C -0.970 176.330 177.300 -0.001 0.000 1.249 93 P CA -0.596 62.508 63.100 0.007 0.000 0.810 93 P CB 0.741 32.448 31.700 0.010 0.000 1.008 94 R N 0.960 121.490 120.500 0.049 0.000 2.589 94 R HA 0.651 4.993 4.340 0.003 0.000 0.293 94 R C -0.718 175.649 176.300 0.111 0.000 0.963 94 R CA -1.070 55.093 56.100 0.104 0.000 0.905 94 R CB 1.416 31.851 30.300 0.225 0.000 1.144 94 R HN 0.361 nan 8.270 nan 0.000 0.459 95 L N 4.330 125.603 121.223 0.083 0.000 2.349 95 L HA 0.563 4.904 4.340 0.003 0.000 0.278 95 L C -1.418 175.524 176.870 0.120 0.000 0.996 95 L CA -0.323 54.513 54.840 -0.006 0.000 0.825 95 L CB 0.949 42.943 42.059 -0.108 0.000 1.243 95 L HN 0.650 nan 8.230 nan 0.000 0.412 96 F N 1.400 121.279 119.950 -0.118 0.000 2.869 96 F HA 0.920 5.449 4.527 0.003 0.000 0.325 96 F C -0.681 174.973 175.800 -0.243 0.000 1.184 96 F CA -0.935 56.966 58.000 -0.166 0.000 0.951 96 F CB 1.114 40.049 39.000 -0.107 0.000 1.421 96 F HN 0.278 nan 8.300 nan 0.000 0.501 97 S N -0.094 115.539 115.700 -0.112 0.000 2.595 97 S HA 0.764 5.236 4.470 0.003 0.000 0.281 97 S C -1.375 173.092 174.600 -0.223 0.000 1.117 97 S CA -0.753 57.214 58.200 -0.388 0.000 0.873 97 S CB 1.734 64.381 63.200 -0.921 0.000 1.108 97 S HN 0.879 nan 8.310 nan 0.000 0.477 98 S N -0.178 115.421 115.700 -0.168 0.000 2.533 98 S HA 0.469 4.941 4.470 0.003 0.000 0.271 98 S C -1.104 173.553 174.600 0.094 0.000 1.143 98 S CA -0.562 57.705 58.200 0.113 0.000 0.891 98 S CB 0.773 64.205 63.200 0.386 0.000 1.105 98 S HN 0.785 nan 8.310 nan 0.000 0.468 99 H N 3.026 122.297 119.070 0.334 0.000 2.652 99 H HA 0.379 4.936 4.556 0.003 0.000 0.274 99 H C 0.142 175.728 175.328 0.430 0.000 1.021 99 H CA -0.013 56.095 56.048 0.101 0.000 1.187 99 H CB 0.085 29.473 29.762 -0.624 0.000 1.505 99 H HN 0.377 nan 8.280 nan 0.000 0.530 100 L N 3.657 125.304 121.223 0.706 0.000 2.483 100 L HA 0.095 4.437 4.340 0.003 0.000 0.276 100 L C -1.731 175.535 176.870 0.660 0.000 1.213 100 L CA -1.476 53.817 54.840 0.754 0.000 0.843 100 L CB 0.210 42.718 42.059 0.749 0.000 1.107 100 L HN -0.012 nan 8.230 nan 0.000 0.487 101 P HA 0.070 nan 4.420 nan 0.000 0.276 101 P C 0.878 178.248 177.300 0.117 0.000 1.252 101 P CA -0.392 62.796 63.100 0.148 0.000 0.802 101 P CB 1.289 33.074 31.700 0.142 0.000 1.035 102 I N 0.718 121.053 120.570 -0.392 0.000 2.423 102 I HA -0.270 3.902 4.170 0.003 0.000 0.254 102 I C 2.255 178.310 176.117 -0.102 0.000 1.151 102 I CA 1.357 62.295 61.300 -0.602 0.000 1.421 102 I CB -0.175 37.084 38.000 -1.235 0.000 1.079 102 I HN 0.380 nan 8.210 nan 0.000 0.431 103 Q N 0.740 120.504 119.800 -0.059 0.000 2.291 103 Q HA -0.152 4.190 4.340 0.003 0.000 0.205 103 Q C 1.536 177.614 176.000 0.131 0.000 0.970 103 Q CA 1.428 57.232 55.803 0.002 0.000 0.876 103 Q CB -0.290 28.430 28.738 -0.030 0.000 0.935 103 Q HN 0.567 nan 8.270 nan 0.000 0.455 104 L N -0.387 120.984 121.223 0.246 0.000 2.693 104 L HA 0.383 4.725 4.340 0.003 0.000 0.235 104 L C 0.268 177.395 176.870 0.428 0.000 1.127 104 L CA -0.567 54.476 54.840 0.339 0.000 0.914 104 L CB 0.066 42.372 42.059 0.411 0.000 1.193 104 L HN -0.038 nan 8.230 nan 0.000 0.502 105 F N 2.733 122.879 119.950 0.327 0.000 2.382 105 F HA 0.373 4.902 4.527 0.003 0.000 0.331 105 F C -1.782 174.274 175.800 0.427 0.000 1.121 105 F CA -2.736 55.498 58.000 0.389 0.000 1.183 105 F CB 0.540 39.813 39.000 0.456 0.000 1.207 105 F HN -0.220 nan 8.300 nan 0.000 0.555 106 P HA -0.063 nan 4.420 nan 0.000 0.259 106 P C -0.095 177.446 177.300 0.402 0.000 1.163 106 P CA 0.613 63.762 63.100 0.082 0.000 0.760 106 P CB 0.377 32.058 31.700 -0.032 0.000 0.762 107 K N 1.602 122.234 120.400 0.386 0.000 2.103 107 K HA -0.154 4.168 4.320 0.003 0.000 0.207 107 K C 2.101 178.966 176.600 0.442 0.000 1.048 107 K CA 1.567 58.120 56.287 0.443 0.000 0.930 107 K CB -0.438 32.209 32.500 0.245 0.000 0.716 107 K HN 0.368 nan 8.250 nan 0.000 0.444 108 S N 0.826 116.709 115.700 0.305 0.000 2.402 108 S HA -0.199 4.273 4.470 0.003 0.000 0.233 108 S C 1.699 176.436 174.600 0.228 0.000 1.030 108 S CA 1.081 59.416 58.200 0.225 0.000 1.003 108 S CB -0.349 62.954 63.200 0.171 0.000 0.813 108 S HN 0.381 nan 8.310 nan 0.000 0.477 109 F N 1.591 121.624 119.950 0.137 0.000 2.126 109 F HA -0.067 4.462 4.527 0.003 0.000 0.299 109 F C 1.375 177.168 175.800 -0.011 0.000 1.096 109 F CA 1.507 59.530 58.000 0.040 0.000 1.255 109 F CB -0.727 38.270 39.000 -0.005 0.000 0.997 109 F HN 0.280 nan 8.300 nan 0.000 0.479 110 F N 0.095 120.049 119.950 0.006 0.000 2.546 110 F HA -0.026 4.503 4.527 0.003 0.000 0.298 110 F C 2.002 177.706 175.800 -0.159 0.000 1.120 110 F CA 0.908 58.813 58.000 -0.159 0.000 1.456 110 F CB -0.817 38.240 39.000 0.096 0.000 1.088 110 F HN -0.102 nan 8.300 nan 0.000 0.572 111 S N -1.075 114.637 115.700 0.020 0.000 2.574 111 S HA 0.163 4.635 4.470 0.003 0.000 0.242 111 S C 0.614 175.183 174.600 -0.051 0.000 0.982 111 S CA -0.061 58.144 58.200 0.008 0.000 0.977 111 S CB -0.279 62.952 63.200 0.051 0.000 0.814 111 S HN 0.295 nan 8.310 nan 0.000 0.464 112 S N 0.928 116.534 115.700 -0.156 0.000 2.810 112 S HA 0.593 5.065 4.470 0.003 0.000 0.315 112 S C -0.261 174.258 174.600 -0.135 0.000 1.138 112 S CA -0.840 57.291 58.200 -0.115 0.000 0.889 112 S CB 1.511 64.674 63.200 -0.061 0.000 1.236 112 S HN 0.060 nan 8.310 nan 0.000 0.548 113 K N 0.109 120.476 120.400 -0.056 0.000 2.506 113 K HA 0.456 4.778 4.320 0.003 0.000 0.204 113 K C 0.159 176.773 176.600 0.023 0.000 1.045 113 K CA -0.172 56.099 56.287 -0.027 0.000 1.074 113 K CB 0.819 33.308 32.500 -0.018 0.000 0.842 113 K HN 0.724 nan 8.250 nan 0.000 0.514 114 A N 1.737 124.605 122.820 0.079 0.000 2.498 114 A HA 0.070 4.392 4.320 0.003 0.000 0.239 114 A C -0.226 177.489 177.584 0.218 0.000 1.068 114 A CA 0.381 52.516 52.037 0.163 0.000 0.766 114 A CB 0.191 19.368 19.000 0.295 0.000 1.003 114 A HN 0.175 nan 8.150 nan 0.000 0.497 115 K N 0.767 121.231 120.400 0.108 0.000 2.172 115 K HA 0.498 4.820 4.320 0.003 0.000 0.276 115 K C -0.460 176.230 176.600 0.150 0.000 1.013 115 K CA -0.445 55.916 56.287 0.124 0.000 0.913 115 K CB 1.538 33.959 32.500 -0.131 0.000 1.055 115 K HN 0.635 nan 8.250 nan 0.000 0.461 116 V N 0.627 120.663 119.914 0.203 0.000 2.735 116 V HA 0.621 4.743 4.120 0.003 0.000 0.310 116 V C -0.558 175.363 176.094 -0.288 0.000 1.061 116 V CA -0.956 61.279 62.300 -0.110 0.000 0.913 116 V CB 1.578 33.227 31.823 -0.290 0.000 1.005 116 V HN 0.625 nan 8.190 nan 0.000 0.428 117 I N 4.542 124.880 120.570 -0.386 0.000 2.411 117 I HA 0.399 4.571 4.170 0.003 0.000 0.284 117 I C -1.381 174.433 176.117 -0.504 0.000 1.012 117 I CA -0.530 60.485 61.300 -0.475 0.000 1.119 117 I CB 1.663 39.480 38.000 -0.305 0.000 1.261 117 I HN 0.804 nan 8.210 nan 0.000 0.448 118 Y N 7.579 127.457 120.300 -0.703 0.000 2.335 118 Y HA 0.569 5.121 4.550 0.003 0.000 0.339 118 Y C -1.157 174.608 175.900 -0.225 0.000 0.987 118 Y CA -0.799 57.006 58.100 -0.491 0.000 1.140 118 Y CB 1.412 39.568 38.460 -0.507 0.000 1.173 118 Y HN 0.484 nan 8.280 nan 0.000 0.486 119 L N 8.639 129.589 121.223 -0.455 0.000 2.305 119 L HA 0.558 4.900 4.340 0.003 0.000 0.284 119 L C -0.851 175.959 176.870 -0.100 0.000 1.013 119 L CA -0.671 54.070 54.840 -0.166 0.000 0.819 119 L CB 0.985 42.978 42.059 -0.111 0.000 1.227 119 L HN 0.778 nan 8.230 nan 0.000 0.417 120 M N 3.715 123.441 119.600 0.210 0.000 2.664 120 M HA 0.714 5.196 4.480 0.003 0.000 0.314 120 M C -0.794 175.778 176.300 0.454 0.000 1.200 120 M CA -0.759 54.779 55.300 0.397 0.000 0.916 120 M CB 2.191 35.186 32.600 0.660 0.000 1.717 120 M HN 0.628 nan 8.290 nan 0.000 0.470 121 R N 1.005 121.742 120.500 0.394 0.000 2.771 121 R HA 0.355 4.697 4.340 0.003 0.000 0.274 121 R C -1.201 174.814 176.300 -0.475 0.000 0.987 121 R CA -0.634 55.522 56.100 0.092 0.000 0.908 121 R CB 1.996 32.283 30.300 -0.023 0.000 1.213 121 R HN 1.036 nan 8.270 nan 0.000 0.468 122 N N 3.598 121.649 118.700 -1.082 0.000 2.365 122 N HA -0.037 4.705 4.740 0.003 0.000 0.265 122 N C -1.490 173.352 175.510 -1.114 0.000 1.288 122 N CA -1.064 50.922 53.050 -1.772 0.000 0.869 122 N CB 0.908 38.689 38.487 -1.177 0.000 1.071 122 N HN 0.336 nan 8.380 nan 0.000 0.480 123 P HA -0.139 nan 4.420 nan 0.000 0.225 123 P C 0.464 177.194 177.300 -0.950 0.000 1.148 123 P CA 1.134 63.536 63.100 -1.163 0.000 0.779 123 P CB 0.246 30.984 31.700 -1.603 0.000 0.780 124 R N -0.024 119.831 120.500 -1.075 0.000 2.075 124 R HA -0.078 4.264 4.340 0.003 0.000 0.232 124 R C 2.045 178.038 176.300 -0.512 0.000 1.126 124 R CA 1.426 56.893 56.100 -1.054 0.000 0.963 124 R CB -0.598 28.554 30.300 -1.913 0.000 0.858 124 R HN 0.181 nan 8.270 nan 0.000 0.435 125 D N 0.100 120.229 120.400 -0.452 0.000 2.149 125 D HA -0.085 4.556 4.640 0.003 0.000 0.201 125 D C 2.003 178.203 176.300 -0.167 0.000 0.972 125 D CA 0.963 54.855 54.000 -0.181 0.000 0.835 125 D CB -0.065 40.626 40.800 -0.182 0.000 0.966 125 D HN -0.012 nan 8.370 nan 0.000 0.476 126 V N 1.674 121.431 119.914 -0.262 0.000 2.287 126 V HA -0.223 3.899 4.120 0.003 0.000 0.248 126 V C 2.637 178.694 176.094 -0.061 0.000 1.053 126 V CA 1.166 63.402 62.300 -0.106 0.000 1.027 126 V CB -0.513 31.275 31.823 -0.059 0.000 0.646 126 V HN 0.191 nan 8.190 nan 0.000 0.447 127 L N -0.330 120.666 121.223 -0.378 0.000 1.989 127 L HA -0.191 4.150 4.340 0.003 0.000 0.211 127 L C 2.444 179.364 176.870 0.084 0.000 1.071 127 L CA 1.758 56.327 54.840 -0.451 0.000 0.749 127 L CB -0.207 41.260 42.059 -0.986 0.000 0.890 127 L HN 0.165 nan 8.230 nan 0.000 0.431 128 V N -0.951 119.056 119.914 0.155 0.000 2.295 128 V HA -0.314 3.807 4.120 0.003 0.000 0.246 128 V C 2.728 178.982 176.094 0.268 0.000 1.049 128 V CA 2.018 64.495 62.300 0.294 0.000 1.024 128 V CB -0.495 31.480 31.823 0.254 0.000 0.648 128 V HN 0.587 nan 8.190 nan 0.000 0.447 129 S N 0.218 116.017 115.700 0.164 0.000 2.368 129 S HA -0.137 4.335 4.470 0.003 0.000 0.225 129 S C 2.030 176.690 174.600 0.100 0.000 1.030 129 S CA 1.800 60.074 58.200 0.122 0.000 0.999 129 S CB -0.574 62.639 63.200 0.020 0.000 0.844 129 S HN 0.654 nan 8.310 nan 0.000 0.459 130 G N -0.573 108.319 108.800 0.153 0.000 2.403 130 G HA2 -0.157 3.805 3.960 0.003 0.000 0.216 130 G HA3 -0.157 3.805 3.960 0.003 0.000 0.216 130 G C 1.255 176.224 174.900 0.115 0.000 1.154 130 G CA 0.846 46.078 45.100 0.220 0.000 0.784 130 G HN 0.606 nan 8.290 nan 0.000 0.538 131 Y N 1.169 121.315 120.300 -0.256 0.000 2.053 131 Y HA -0.158 4.394 4.550 0.003 0.000 0.277 131 Y C 2.322 177.967 175.900 -0.425 0.000 1.159 131 Y CA 1.603 59.257 58.100 -0.745 0.000 1.125 131 Y CB -0.579 37.514 38.460 -0.613 0.000 0.969 131 Y HN 0.169 nan 8.280 nan 0.000 0.492 132 F N -1.427 118.404 119.950 -0.197 0.000 2.234 132 F HA -0.109 4.420 4.527 0.003 0.000 0.299 132 F C 2.226 177.918 175.800 -0.180 0.000 1.087 132 F CA 1.403 59.248 58.000 -0.257 0.000 1.340 132 F CB -1.065 37.875 39.000 -0.099 0.000 1.031 132 F HN 0.141 nan 8.300 nan 0.000 0.500 133 F N -0.819 119.037 119.950 -0.157 0.000 2.098 133 F HA -0.135 4.394 4.527 0.003 0.000 0.294 133 F C 1.874 177.494 175.800 -0.301 0.000 1.107 133 F CA 1.470 59.278 58.000 -0.321 0.000 1.234 133 F CB -0.661 37.978 39.000 -0.601 0.000 1.002 133 F HN -0.093 nan 8.300 nan 0.000 0.472 134 W N 1.354 122.701 121.300 0.079 0.000 2.467 134 W HA -0.064 4.598 4.660 0.003 0.000 0.275 134 W C 2.262 178.713 176.519 -0.113 0.000 1.239 134 W CA 0.874 58.215 57.345 -0.006 0.000 1.266 134 W CB -0.461 29.076 29.460 0.127 0.000 1.112 134 W HN 0.002 nan 8.180 nan 0.000 0.576 135 K N 0.686 121.065 120.400 -0.035 0.000 2.504 135 K HA -0.087 4.234 4.320 0.003 0.000 0.195 135 K C 1.127 177.662 176.600 -0.109 0.000 1.036 135 K CA 1.235 57.458 56.287 -0.106 0.000 0.984 135 K CB -0.566 31.735 32.500 -0.332 0.000 0.788 135 K HN 0.250 nan 8.250 nan 0.000 0.488 136 N N 0.073 118.686 118.700 -0.145 0.000 2.230 136 N HA 0.075 4.817 4.740 0.003 0.000 0.202 136 N C -0.525 174.876 175.510 -0.181 0.000 1.119 136 N CA -0.331 52.620 53.050 -0.165 0.000 0.851 136 N CB 0.327 38.696 38.487 -0.195 0.000 0.990 136 N HN 0.111 nan 8.380 nan 0.000 0.497 137 M N 1.688 121.209 119.600 -0.131 0.000 2.238 137 M HA 0.294 4.776 4.480 0.003 0.000 0.350 137 M C -0.074 176.181 176.300 -0.075 0.000 1.138 137 M CA -0.306 54.943 55.300 -0.085 0.000 1.040 137 M CB 1.654 34.269 32.600 0.025 0.000 1.639 137 M HN -0.129 nan 8.290 nan 0.000 0.451 138 K N 1.699 121.990 120.400 -0.180 0.000 2.219 138 K HA 0.257 4.579 4.320 0.003 0.000 0.258 138 K C -0.282 176.130 176.600 -0.313 0.000 1.008 138 K CA -0.125 55.896 56.287 -0.443 0.000 0.928 138 K CB 0.365 32.325 32.500 -0.901 0.000 0.983 138 K HN 0.511 nan 8.250 nan 0.000 0.484 139 F N -1.343 118.625 119.950 0.030 0.000 3.006 139 F HA -0.246 4.283 4.527 0.003 0.000 0.289 139 F C -0.138 175.699 175.800 0.063 0.000 0.772 139 F CA 0.300 58.321 58.000 0.034 0.000 1.162 139 F CB -1.868 37.144 39.000 0.020 0.000 1.382 139 F HN 0.388 nan 8.300 nan 0.000 0.406 140 L N 0.413 121.740 121.223 0.172 0.000 2.362 140 L HA 0.418 4.760 4.340 0.003 0.000 0.275 140 L C 0.557 177.526 176.870 0.164 0.000 0.998 140 L CA -0.929 54.012 54.840 0.169 0.000 0.820 140 L CB 1.446 43.605 42.059 0.166 0.000 1.270 140 L HN 0.038 nan 8.230 nan 0.000 0.415 141 K N 4.902 125.416 120.400 0.190 0.000 2.437 141 K HA 0.005 4.327 4.320 0.003 0.000 0.277 141 K C -0.796 175.974 176.600 0.284 0.000 1.073 141 K CA 0.525 56.943 56.287 0.218 0.000 1.105 141 K CB 0.266 32.907 32.500 0.235 0.000 0.881 141 K HN 0.488 nan 8.250 nan 0.000 0.475 142 K N 5.668 126.229 120.400 0.268 0.000 2.138 142 K HA 0.359 4.681 4.320 0.003 0.000 0.263 142 K C -2.173 174.631 176.600 0.340 0.000 0.965 142 K CA -1.916 54.536 56.287 0.275 0.000 0.868 142 K CB 1.169 33.751 32.500 0.137 0.000 1.083 142 K HN 0.529 nan 8.250 nan 0.000 0.443 143 P HA 0.050 nan 4.420 nan 0.000 0.277 143 P C -0.475 176.840 177.300 0.025 0.000 1.240 143 P CA -0.374 62.718 63.100 -0.013 0.000 0.798 143 P CB 0.867 32.474 31.700 -0.156 0.000 0.979 144 K N 0.165 120.551 120.400 -0.024 0.000 2.418 144 K HA 0.138 4.460 4.320 0.003 0.000 0.195 144 K C 0.484 177.101 176.600 0.029 0.000 1.035 144 K CA 0.069 56.370 56.287 0.023 0.000 1.003 144 K CB -0.015 32.502 32.500 0.028 0.000 0.793 144 K HN 0.556 nan 8.250 nan 0.000 0.494 145 S N -1.754 113.955 115.700 0.015 0.000 2.627 145 S HA 0.014 4.486 4.470 0.003 0.000 0.268 145 S C -0.167 174.470 174.600 0.062 0.000 1.130 145 S CA -1.053 57.193 58.200 0.075 0.000 0.819 145 S CB -0.249 62.970 63.200 0.032 0.000 1.100 145 S HN 0.350 nan 8.310 nan 0.000 0.465 146 W N 1.497 122.695 121.300 -0.171 0.000 2.333 146 W HA -0.180 4.481 4.660 0.003 0.000 0.316 146 W C 1.176 177.524 176.519 -0.286 0.000 1.215 146 W CA 2.553 59.603 57.345 -0.491 0.000 1.278 146 W CB -0.543 28.645 29.460 -0.453 0.000 1.154 146 W HN 0.936 nan 8.180 nan 0.000 0.486 147 E N 0.419 120.480 120.200 -0.232 0.000 2.085 147 E HA -0.294 4.058 4.350 0.003 0.000 0.194 147 E C 1.983 178.411 176.600 -0.287 0.000 0.994 147 E CA 2.234 58.443 56.400 -0.318 0.000 0.801 147 E CB -0.747 28.858 29.700 -0.158 0.000 0.743 147 E HN 0.475 nan 8.360 nan 0.000 0.453 148 E N -0.688 119.347 120.200 -0.275 0.000 2.051 148 E HA -0.241 4.110 4.350 0.003 0.000 0.192 148 E C 1.954 178.156 176.600 -0.663 0.000 0.991 148 E CA 0.953 57.096 56.400 -0.429 0.000 0.799 148 E CB -0.237 29.184 29.700 -0.464 0.000 0.748 148 E HN 0.360 nan 8.360 nan 0.000 0.449 149 Y N 0.027 119.936 120.300 -0.652 0.000 2.181 149 Y HA -0.250 4.302 4.550 0.003 0.000 0.288 149 Y C 1.929 177.651 175.900 -0.296 0.000 1.146 149 Y CA 1.917 59.736 58.100 -0.469 0.000 1.164 149 Y CB -0.491 37.865 38.460 -0.174 0.000 0.982 149 Y HN 0.189 nan 8.280 nan 0.000 0.515 150 F N 1.099 120.702 119.950 -0.577 0.000 2.120 150 F HA -0.262 4.266 4.527 0.003 0.000 0.300 150 F C 2.476 178.099 175.800 -0.294 0.000 1.095 150 F CA 2.392 60.021 58.000 -0.619 0.000 1.249 150 F CB -0.503 37.936 39.000 -0.934 0.000 0.995 150 F HN 0.199 nan 8.300 nan 0.000 0.480 151 E N -0.814 119.364 120.200 -0.036 0.000 2.106 151 E HA -0.225 4.126 4.350 0.003 0.000 0.192 151 E C 2.157 178.814 176.600 0.096 0.000 0.984 151 E CA 1.356 57.779 56.400 0.038 0.000 0.806 151 E CB -0.366 29.353 29.700 0.032 0.000 0.750 151 E HN 0.484 nan 8.360 nan 0.000 0.458 152 W N 0.079 121.299 121.300 -0.134 0.000 2.358 152 W HA -0.166 4.496 4.660 0.003 0.000 0.303 152 W C 2.118 178.514 176.519 -0.204 0.000 1.208 152 W CA 0.554 57.799 57.345 -0.168 0.000 1.274 152 W CB -1.379 27.957 29.460 -0.206 0.000 1.138 152 W HN 0.170 nan 8.180 nan 0.000 0.515 153 F N 0.561 120.377 119.950 -0.224 0.000 2.102 153 F HA -0.261 4.268 4.527 0.003 0.000 0.298 153 F C 2.267 178.028 175.800 -0.066 0.000 1.105 153 F CA 2.103 59.960 58.000 -0.238 0.000 1.239 153 F CB -0.570 38.170 39.000 -0.434 0.000 0.991 153 F HN -0.246 nan 8.300 nan 0.000 0.474 154 C N 0.131 119.496 119.300 0.108 0.000 2.468 154 C HA -0.053 4.409 4.460 0.003 0.000 0.277 154 C C 2.435 177.464 174.990 0.066 0.000 1.400 154 C CA 0.234 59.342 59.018 0.151 0.000 1.770 154 C CB -1.016 26.789 27.740 0.108 0.000 1.905 154 C HN 0.492 nan 8.230 nan 0.000 0.519 155 Q N 0.126 119.948 119.800 0.036 0.000 2.389 155 Q HA 0.128 4.470 4.340 0.003 0.000 0.204 155 Q C 1.998 178.000 176.000 0.003 0.000 0.944 155 Q CA 1.226 57.044 55.803 0.024 0.000 0.908 155 Q CB -0.089 28.674 28.738 0.041 0.000 1.002 155 Q HN 0.782 nan 8.270 nan 0.000 0.493 156 G N 0.905 109.683 108.800 -0.037 0.000 2.195 156 G HA2 -0.247 3.715 3.960 0.003 0.000 0.224 156 G HA3 -0.247 3.715 3.960 0.003 0.000 0.224 156 G C 0.530 175.390 174.900 -0.067 0.000 0.990 156 G CA 0.462 45.530 45.100 -0.052 0.000 0.639 156 G HN 0.358 nan 8.290 nan 0.000 0.514 157 T N -0.224 114.268 114.554 -0.103 0.000 4.058 157 T HA 0.613 4.965 4.350 0.003 0.000 0.252 157 T C 0.331 174.843 174.700 -0.314 0.000 1.264 157 T CA 0.168 62.135 62.100 -0.223 0.000 1.094 157 T CB 0.277 68.930 68.868 -0.358 0.000 1.316 157 T HN 1.695 nan 8.240 nan 0.000 0.872 158 V N -1.376 118.414 119.914 -0.206 0.000 3.181 158 V HA 0.617 4.739 4.120 0.003 0.000 0.308 158 V C -0.119 175.844 176.094 -0.219 0.000 1.214 158 V CA -1.942 60.263 62.300 -0.159 0.000 1.053 158 V CB 1.447 33.272 31.823 0.003 0.000 1.069 158 V HN 0.440 nan 8.190 nan 0.000 0.441 159 L N 1.919 122.965 121.223 -0.295 0.000 2.601 159 L HA 0.155 4.497 4.340 0.003 0.000 0.277 159 L C 0.381 177.101 176.870 -0.251 0.000 1.219 159 L CA 0.675 55.261 54.840 -0.423 0.000 0.915 159 L CB -0.918 40.761 42.059 -0.633 0.000 1.160 159 L HN 0.927 nan 8.230 nan 0.000 0.494 160 Y N 0.882 120.846 120.300 -0.560 0.000 4.929 160 Y HA -0.218 4.333 4.550 0.003 0.000 0.252 160 Y C 1.216 177.010 175.900 -0.177 0.000 0.950 160 Y CA 1.229 59.043 58.100 -0.477 0.000 1.935 160 Y CB -1.807 36.381 38.460 -0.454 0.000 1.440 160 Y HN 1.036 nan 8.280 nan 0.000 0.567 161 G N -0.131 108.639 108.800 -0.050 0.000 2.681 161 G HA2 -0.107 3.855 3.960 0.003 0.000 0.220 161 G HA3 -0.107 3.855 3.960 0.003 0.000 0.220 161 G C -0.117 174.881 174.900 0.164 0.000 1.353 161 G CA -0.256 44.871 45.100 0.045 0.000 0.872 161 G HN 1.188 nan 8.290 nan 0.000 0.557 162 S N -0.709 115.056 115.700 0.109 0.000 2.531 162 S HA 0.264 4.736 4.470 0.003 0.000 0.279 162 S C 1.071 175.680 174.600 0.016 0.000 1.305 162 S CA 0.969 59.192 58.200 0.038 0.000 1.058 162 S CB 0.450 63.709 63.200 0.099 0.000 0.899 162 S HN 1.275 nan 8.310 nan 0.000 0.493 163 W N 5.594 126.523 121.300 -0.618 0.000 2.363 163 W HA -0.077 4.585 4.660 0.003 0.000 0.296 163 W C 0.990 177.236 176.519 -0.455 0.000 1.212 163 W CA 1.108 57.884 57.345 -0.948 0.000 1.260 163 W CB -0.357 28.359 29.460 -1.240 0.000 1.131 163 W HN 0.862 nan 8.180 nan 0.000 0.530 164 F N 1.177 121.234 119.950 0.178 0.000 2.102 164 F HA -0.226 4.303 4.527 0.003 0.000 0.298 164 F C 2.254 178.094 175.800 0.067 0.000 1.105 164 F CA 1.938 60.005 58.000 0.113 0.000 1.239 164 F CB -1.251 37.834 39.000 0.141 0.000 0.991 164 F HN -0.188 nan 8.300 nan 0.000 0.474 165 D N -1.398 119.152 120.400 0.251 0.000 2.117 165 D HA -0.182 4.460 4.640 0.003 0.000 0.198 165 D C 2.255 178.646 176.300 0.153 0.000 0.982 165 D CA 1.214 55.328 54.000 0.189 0.000 0.828 165 D CB -0.683 40.197 40.800 0.134 0.000 0.967 165 D HN 0.290 nan 8.370 nan 0.000 0.464 166 H N 0.734 119.837 119.070 0.056 0.000 2.290 166 H HA -0.107 4.451 4.556 0.003 0.000 0.298 166 H C 2.101 177.503 175.328 0.124 0.000 1.087 166 H CA 1.036 57.180 56.048 0.160 0.000 1.291 166 H CB -0.067 29.838 29.762 0.239 0.000 1.369 166 H HN 0.044 nan 8.280 nan 0.000 0.492 167 I N 0.400 120.971 120.570 0.000 0.000 2.179 167 I HA -0.270 3.902 4.170 0.003 0.000 0.242 167 I C 2.373 178.433 176.117 -0.095 0.000 1.088 167 I CA 1.397 62.607 61.300 -0.149 0.000 1.357 167 I CB -1.408 36.257 38.000 -0.558 0.000 1.051 167 I HN 0.349 nan 8.210 nan 0.000 0.409 168 H N 0.310 119.358 119.070 -0.036 0.000 2.352 168 H HA -0.119 4.438 4.556 0.003 0.000 0.299 168 H C 2.333 177.619 175.328 -0.069 0.000 1.097 168 H CA 1.616 57.648 56.048 -0.027 0.000 1.311 168 H CB -0.399 29.354 29.762 -0.015 0.000 1.377 168 H HN 0.390 nan 8.280 nan 0.000 0.504 169 G N -0.648 108.163 108.800 0.019 0.000 2.418 169 G HA2 -0.250 3.712 3.960 0.003 0.000 0.217 169 G HA3 -0.250 3.712 3.960 0.003 0.000 0.217 169 G C 1.026 175.783 174.900 -0.240 0.000 1.158 169 G CA 0.793 45.801 45.100 -0.153 0.000 0.771 169 G HN 0.452 nan 8.290 nan 0.000 0.545 170 W N -0.338 120.862 121.300 -0.167 0.000 2.640 170 W HA 0.267 4.928 4.660 0.003 0.000 0.268 170 W C 2.614 178.931 176.519 -0.335 0.000 1.263 170 W CA -0.350 56.848 57.345 -0.245 0.000 1.344 170 W CB 0.040 29.259 29.460 -0.403 0.000 1.093 170 W HN -0.019 nan 8.180 nan 0.000 0.603 171 M N 0.368 119.909 119.600 -0.098 0.000 2.144 171 M HA -0.142 4.340 4.480 0.003 0.000 0.260 171 M C -0.913 175.276 176.300 -0.185 0.000 1.067 171 M CA 1.552 56.760 55.300 -0.152 0.000 1.095 171 M CB -2.565 29.980 32.600 -0.092 0.000 1.365 171 M HN -0.164 nan 8.290 nan 0.000 0.406 172 P HA -0.078 nan 4.420 nan 0.000 0.228 172 P C 1.399 178.591 177.300 -0.180 0.000 1.151 172 P CA 0.950 63.974 63.100 -0.126 0.000 0.770 172 P CB -0.161 31.489 31.700 -0.083 0.000 0.786 173 M N -1.106 118.311 119.600 -0.305 0.000 2.561 173 M HA 0.079 4.561 4.480 0.003 0.000 0.238 173 M C 1.801 177.638 176.300 -0.771 0.000 1.131 173 M CA 0.613 55.654 55.300 -0.432 0.000 1.046 173 M CB -0.563 31.779 32.600 -0.429 0.000 1.532 173 M HN 0.057 nan 8.290 nan 0.000 0.497 174 R N 0.827 120.943 120.500 -0.640 0.000 2.241 174 R HA -0.102 4.239 4.340 0.003 0.000 0.224 174 R C 0.798 177.021 176.300 -0.128 0.000 1.101 174 R CA 1.259 57.098 56.100 -0.435 0.000 0.995 174 R CB -0.350 29.832 30.300 -0.198 0.000 0.870 174 R HN 0.426 nan 8.270 nan 0.000 0.463 175 E N 0.628 120.768 120.200 -0.101 0.000 2.498 175 E HA 0.076 4.428 4.350 0.003 0.000 0.203 175 E C -0.439 176.183 176.600 0.038 0.000 1.013 175 E CA -0.299 56.096 56.400 -0.009 0.000 0.927 175 E CB 0.492 30.182 29.700 -0.017 0.000 1.012 175 E HN 0.296 nan 8.360 nan 0.000 0.482 176 E N 1.204 121.431 120.200 0.044 0.000 2.398 176 E HA -0.007 4.345 4.350 0.003 0.000 0.263 176 E C 0.643 177.355 176.600 0.187 0.000 1.046 176 E CA 0.256 56.720 56.400 0.107 0.000 0.908 176 E CB 0.913 30.691 29.700 0.130 0.000 0.963 176 E HN 0.053 nan 8.360 nan 0.000 0.431 177 K N 1.375 121.874 120.400 0.164 0.000 2.097 177 K HA -0.128 4.194 4.320 0.003 0.000 0.206 177 K C 1.145 177.917 176.600 0.288 0.000 1.049 177 K CA 1.182 57.581 56.287 0.187 0.000 0.933 177 K CB 0.051 32.617 32.500 0.110 0.000 0.717 177 K HN 0.393 nan 8.250 nan 0.000 0.442 178 N N 0.211 119.083 118.700 0.286 0.000 2.375 178 N HA -0.061 4.681 4.740 0.003 0.000 0.220 178 N C -0.831 175.028 175.510 0.580 0.000 1.170 178 N CA 0.048 53.301 53.050 0.338 0.000 0.833 178 N CB -0.160 38.453 38.487 0.208 0.000 1.069 178 N HN -0.012 nan 8.380 nan 0.000 0.479 179 F N 0.598 120.789 119.950 0.401 0.000 2.536 179 F HA 0.514 5.042 4.527 0.003 0.000 0.322 179 F C -1.555 174.185 175.800 -0.101 0.000 1.144 179 F CA -1.391 56.724 58.000 0.191 0.000 0.924 179 F CB 1.440 40.534 39.000 0.157 0.000 1.181 179 F HN -0.071 nan 8.300 nan 0.000 0.438 180 L N 7.515 128.335 121.223 -0.671 0.000 2.325 180 L HA 0.635 4.976 4.340 0.003 0.000 0.281 180 L C -1.901 174.684 176.870 -0.475 0.000 1.004 180 L CA -0.758 53.659 54.840 -0.705 0.000 0.823 180 L CB 1.435 42.670 42.059 -1.373 0.000 1.236 180 L HN 0.645 nan 8.230 nan 0.000 0.415 181 L N 6.199 127.352 121.223 -0.117 0.000 2.275 181 L HA 0.671 5.012 4.340 0.003 0.000 0.288 181 L C -1.325 175.529 176.870 -0.025 0.000 1.046 181 L CA 0.143 55.003 54.840 0.034 0.000 0.805 181 L CB 0.862 43.049 42.059 0.213 0.000 1.193 181 L HN 0.645 nan 8.230 nan 0.000 0.426 182 L N 3.540 124.762 121.223 -0.002 0.000 2.376 182 L HA 0.683 5.025 4.340 0.003 0.000 0.258 182 L C -0.400 176.526 176.870 0.092 0.000 1.013 182 L CA -0.723 54.112 54.840 -0.007 0.000 0.822 182 L CB 2.435 44.440 42.059 -0.091 0.000 1.388 182 L HN 0.704 nan 8.230 nan 0.000 0.413 183 S N -0.921 114.844 115.700 0.107 0.000 2.537 183 S HA 0.310 4.781 4.470 0.003 0.000 0.301 183 S C 0.417 175.130 174.600 0.189 0.000 1.092 183 S CA -0.596 57.746 58.200 0.235 0.000 1.048 183 S CB 1.396 64.770 63.200 0.290 0.000 1.053 183 S HN 0.636 nan 8.310 nan 0.000 0.501 184 Y N 2.027 122.423 120.300 0.160 0.000 2.224 184 Y HA -0.089 4.463 4.550 0.003 0.000 0.289 184 Y C 1.900 177.867 175.900 0.111 0.000 1.146 184 Y CA 2.160 60.328 58.100 0.112 0.000 1.182 184 Y CB -0.244 38.304 38.460 0.148 0.000 0.983 184 Y HN 0.802 nan 8.280 nan 0.000 0.524 185 E N 0.436 120.827 120.200 0.317 0.000 2.077 185 E HA -0.227 4.124 4.350 0.003 0.000 0.193 185 E C 2.086 178.725 176.600 0.065 0.000 0.989 185 E CA 1.744 58.278 56.400 0.223 0.000 0.800 185 E CB -0.403 29.490 29.700 0.322 0.000 0.746 185 E HN 0.824 nan 8.360 nan 0.000 0.452 186 E N 0.667 120.892 120.200 0.043 0.000 2.107 186 E HA -0.177 4.175 4.350 0.003 0.000 0.191 186 E C 2.069 178.601 176.600 -0.113 0.000 0.982 186 E CA 0.786 57.174 56.400 -0.021 0.000 0.809 186 E CB -0.358 29.334 29.700 -0.015 0.000 0.756 186 E HN 0.210 nan 8.360 nan 0.000 0.459 187 L N 1.683 122.779 121.223 -0.213 0.000 2.042 187 L HA -0.164 4.178 4.340 0.003 0.000 0.210 187 L C 2.460 179.080 176.870 -0.418 0.000 1.076 187 L CA 2.167 56.750 54.840 -0.428 0.000 0.749 187 L CB -0.455 41.196 42.059 -0.681 0.000 0.893 187 L HN 0.093 nan 8.230 nan 0.000 0.432 188 K N -1.508 118.715 120.400 -0.295 0.000 2.167 188 K HA -0.155 4.167 4.320 0.003 0.000 0.203 188 K C 2.179 178.775 176.600 -0.006 0.000 1.052 188 K CA 0.885 57.150 56.287 -0.037 0.000 0.956 188 K CB -0.144 32.304 32.500 -0.086 0.000 0.735 188 K HN 0.426 nan 8.250 nan 0.000 0.451 189 Q N 0.458 120.242 119.800 -0.027 0.000 2.187 189 Q HA -0.118 4.223 4.340 0.003 0.000 0.199 189 Q C -0.353 175.645 176.000 -0.004 0.000 0.957 189 Q CA 1.233 57.033 55.803 -0.004 0.000 0.857 189 Q CB 0.437 29.181 28.738 0.010 0.000 0.929 189 Q HN 0.162 nan 8.270 nan 0.000 0.453 190 D N -0.384 120.001 120.400 -0.025 0.000 2.823 190 D HA 0.131 4.773 4.640 0.003 0.000 0.255 190 D C 0.042 176.312 176.300 -0.050 0.000 1.257 190 D CA -0.003 53.983 54.000 -0.022 0.000 0.803 190 D CB 0.539 41.327 40.800 -0.020 0.000 1.384 190 D HN -0.052 nan 8.370 nan 0.000 0.541 191 T N -0.610 113.923 114.554 -0.035 0.000 2.720 191 T HA -0.094 4.258 4.350 0.003 0.000 0.268 191 T C 1.879 176.546 174.700 -0.054 0.000 1.037 191 T CA 1.497 63.555 62.100 -0.070 0.000 1.144 191 T CB -0.027 68.868 68.868 0.045 0.000 0.864 191 T HN 0.429 nan 8.240 nan 0.000 0.444 192 G N 1.238 110.029 108.800 -0.014 0.000 2.421 192 G HA2 -0.255 3.707 3.960 0.003 0.000 0.216 192 G HA3 -0.255 3.707 3.960 0.003 0.000 0.216 192 G C 1.567 176.454 174.900 -0.023 0.000 1.171 192 G CA 0.859 45.953 45.100 -0.010 0.000 0.775 192 G HN 0.465 nan 8.290 nan 0.000 0.543 193 R N -0.172 120.312 120.500 -0.026 0.000 2.096 193 R HA -0.069 4.272 4.340 0.003 0.000 0.235 193 R C 2.574 178.847 176.300 -0.045 0.000 1.127 193 R CA 1.906 57.989 56.100 -0.028 0.000 0.968 193 R CB -0.531 29.755 30.300 -0.024 0.000 0.861 193 R HN 0.322 nan 8.270 nan 0.000 0.440 194 T N 1.072 115.583 114.554 -0.073 0.000 2.788 194 T HA -0.085 4.266 4.350 0.003 0.000 0.268 194 T C 1.786 176.430 174.700 -0.093 0.000 1.044 194 T CA 1.449 63.488 62.100 -0.102 0.000 1.139 194 T CB -0.113 68.655 68.868 -0.166 0.000 0.867 194 T HN 0.211 nan 8.240 nan 0.000 0.454 195 I N 1.328 121.849 120.570 -0.081 0.000 2.286 195 I HA -0.201 3.971 4.170 0.003 0.000 0.248 195 I C 2.791 178.892 176.117 -0.027 0.000 1.115 195 I CA 1.525 62.791 61.300 -0.057 0.000 1.392 195 I CB -0.389 37.588 38.000 -0.038 0.000 1.065 195 I HN 0.439 nan 8.210 nan 0.000 0.418 196 E N 1.682 121.870 120.200 -0.021 0.000 2.106 196 E HA -0.246 4.106 4.350 0.003 0.000 0.192 196 E C 2.086 178.687 176.600 0.002 0.000 0.984 196 E CA 1.123 57.519 56.400 -0.006 0.000 0.806 196 E CB -0.079 29.618 29.700 -0.005 0.000 0.750 196 E HN 0.384 nan 8.360 nan 0.000 0.458 197 K N 0.300 120.692 120.400 -0.013 0.000 2.057 197 K HA -0.111 4.211 4.320 0.003 0.000 0.207 197 K C 2.209 178.821 176.600 0.019 0.000 1.049 197 K CA 1.632 57.914 56.287 -0.008 0.000 0.931 197 K CB -0.140 32.333 32.500 -0.045 0.000 0.714 197 K HN 0.275 nan 8.250 nan 0.000 0.440 198 I N 0.313 120.884 120.570 0.002 0.000 2.252 198 I HA -0.316 3.856 4.170 0.003 0.000 0.245 198 I C 2.704 178.878 176.117 0.095 0.000 1.102 198 I CA 0.683 62.010 61.300 0.046 0.000 1.385 198 I CB -0.292 37.702 38.000 -0.010 0.000 1.064 198 I HN 0.299 nan 8.210 nan 0.000 0.414 199 C N 0.860 120.189 119.300 0.048 0.000 2.422 199 C HA -0.134 4.327 4.460 0.003 0.000 0.279 199 C C 2.957 177.977 174.990 0.051 0.000 1.305 199 C CA 0.904 59.947 59.018 0.041 0.000 1.757 199 C CB -0.897 26.855 27.740 0.020 0.000 1.962 199 C HN 0.473 nan 8.230 nan 0.000 0.499 200 Q N -0.211 119.629 119.800 0.067 0.000 2.016 200 Q HA -0.130 4.212 4.340 0.003 0.000 0.200 200 Q C 2.010 178.079 176.000 0.114 0.000 0.978 200 Q CA 1.619 57.465 55.803 0.072 0.000 0.833 200 Q CB -1.075 27.704 28.738 0.068 0.000 0.895 200 Q HN 0.807 nan 8.270 nan 0.000 0.427 201 F N 1.549 121.491 119.950 -0.014 0.000 2.120 201 F HA -0.177 4.351 4.527 0.003 0.000 0.300 201 F C 1.884 177.677 175.800 -0.012 0.000 1.095 201 F CA 1.232 59.225 58.000 -0.011 0.000 1.249 201 F CB -0.187 38.800 39.000 -0.021 0.000 0.995 201 F HN -0.031 nan 8.300 nan 0.000 0.480 202 L N -0.164 121.038 121.223 -0.034 0.000 2.395 202 L HA 0.168 4.510 4.340 0.003 0.000 0.218 202 L C 1.803 178.592 176.870 -0.134 0.000 1.130 202 L CA 0.670 55.400 54.840 -0.184 0.000 0.826 202 L CB -1.024 41.007 42.059 -0.046 0.000 0.941 202 L HN 0.425 nan 8.230 nan 0.000 0.451 203 G N 1.273 110.031 108.800 -0.069 0.000 2.147 203 G HA2 -0.294 3.668 3.960 0.003 0.000 0.244 203 G HA3 -0.294 3.668 3.960 0.003 0.000 0.244 203 G C 0.217 175.096 174.900 -0.034 0.000 1.005 203 G CA 0.617 45.687 45.100 -0.050 0.000 0.713 203 G HN 0.518 nan 8.290 nan 0.000 0.515 204 K N -0.667 119.720 120.400 -0.022 0.000 2.139 204 K HA 0.795 5.117 4.320 0.003 0.000 0.243 204 K C 0.033 176.627 176.600 -0.010 0.000 0.983 204 K CA -0.199 56.077 56.287 -0.017 0.000 0.890 204 K CB 1.512 34.003 32.500 -0.014 0.000 1.090 204 K HN 0.403 nan 8.250 nan 0.000 0.445 205 T N -0.369 114.178 114.554 -0.012 0.000 2.829 205 T HA 0.531 4.883 4.350 0.003 0.000 0.280 205 T C -0.309 174.385 174.700 -0.009 0.000 0.999 205 T CA -0.976 61.119 62.100 -0.008 0.000 0.983 205 T CB 0.695 69.558 68.868 -0.009 0.000 0.968 205 T HN 0.477 nan 8.240 nan 0.000 0.446 206 L N 2.264 123.485 121.223 -0.004 0.000 2.346 206 L HA 0.530 4.872 4.340 0.003 0.000 0.276 206 L C 0.262 177.131 176.870 -0.002 0.000 1.006 206 L CA -1.198 53.640 54.840 -0.003 0.000 0.817 206 L CB 1.861 43.920 42.059 0.001 0.000 1.272 206 L HN 0.603 nan 8.230 nan 0.000 0.421 207 E N 2.680 122.879 120.200 -0.003 0.000 2.390 207 E HA 0.113 4.465 4.350 0.003 0.000 0.261 207 E C -1.678 174.923 176.600 0.002 0.000 1.076 207 E CA -1.710 54.689 56.400 -0.001 0.000 0.905 207 E CB 0.824 30.522 29.700 -0.002 0.000 0.984 207 E HN 0.309 nan 8.360 nan 0.000 0.427 208 P HA -0.209 nan 4.420 nan 0.000 0.217 208 P C 0.735 178.039 177.300 0.005 0.000 1.162 208 P CA 1.658 64.760 63.100 0.004 0.000 0.901 208 P CB 0.269 31.971 31.700 0.003 0.000 0.793 209 E N -0.749 119.454 120.200 0.005 0.000 2.274 209 E HA -0.154 4.197 4.350 0.003 0.000 0.194 209 E C 1.911 178.516 176.600 0.008 0.000 0.996 209 E CA 0.723 57.126 56.400 0.006 0.000 0.840 209 E CB -0.274 29.428 29.700 0.004 0.000 0.772 209 E HN 0.484 nan 8.360 nan 0.000 0.491 210 E N 0.740 120.945 120.200 0.007 0.000 2.046 210 E HA -0.162 4.190 4.350 0.003 0.000 0.190 210 E C 2.112 178.720 176.600 0.013 0.000 0.982 210 E CA 0.521 56.927 56.400 0.009 0.000 0.800 210 E CB -0.076 29.627 29.700 0.005 0.000 0.756 210 E HN 0.084 nan 8.360 nan 0.000 0.449 211 L N 2.106 123.335 121.223 0.011 0.000 2.079 211 L HA -0.185 4.157 4.340 0.003 0.000 0.210 211 L C 1.589 178.469 176.870 0.016 0.000 1.081 211 L CA 1.641 56.488 54.840 0.013 0.000 0.752 211 L CB -0.492 41.573 42.059 0.010 0.000 0.896 211 L HN 0.013 nan 8.230 nan 0.000 0.433 212 N N -0.428 118.280 118.700 0.014 0.000 2.104 212 N HA -0.214 4.528 4.740 0.003 0.000 0.190 212 N C 1.789 177.311 175.510 0.019 0.000 1.024 212 N CA 1.698 54.758 53.050 0.016 0.000 0.853 212 N CB -0.594 37.900 38.487 0.012 0.000 1.008 212 N HN 0.322 nan 8.380 nan 0.000 0.424 213 L N 1.144 122.378 121.223 0.019 0.000 2.056 213 L HA 0.043 4.385 4.340 0.003 0.000 0.207 213 L C 1.956 178.844 176.870 0.031 0.000 1.078 213 L CA 1.133 55.987 54.840 0.022 0.000 0.749 213 L CB -0.547 41.524 42.059 0.021 0.000 0.901 213 L HN 0.087 nan 8.230 nan 0.000 0.433 214 I N -1.062 119.528 120.570 0.033 0.000 2.163 214 I HA -0.350 3.822 4.170 0.003 0.000 0.243 214 I C 2.369 178.515 176.117 0.048 0.000 1.085 214 I CA 1.380 62.705 61.300 0.041 0.000 1.347 214 I CB -0.370 37.651 38.000 0.035 0.000 1.044 214 I HN 0.239 nan 8.210 nan 0.000 0.408 215 L N 0.199 121.447 121.223 0.041 0.000 2.042 215 L HA -0.239 4.102 4.340 0.003 0.000 0.210 215 L C 2.665 179.568 176.870 0.056 0.000 1.076 215 L CA 1.358 56.226 54.840 0.048 0.000 0.749 215 L CB -0.672 41.408 42.059 0.035 0.000 0.893 215 L HN 0.195 nan 8.230 nan 0.000 0.432 216 K N 0.202 120.628 120.400 0.043 0.000 2.057 216 K HA -0.136 4.186 4.320 0.003 0.000 0.207 216 K C 1.562 178.187 176.600 0.041 0.000 1.049 216 K CA 1.402 57.711 56.287 0.037 0.000 0.931 216 K CB -0.307 32.207 32.500 0.024 0.000 0.714 216 K HN 0.313 nan 8.250 nan 0.000 0.440 217 N N 0.071 118.799 118.700 0.046 0.000 2.398 217 N HA -0.049 4.693 4.740 0.003 0.000 0.188 217 N C 0.819 176.375 175.510 0.077 0.000 1.122 217 N CA 0.359 53.437 53.050 0.046 0.000 0.866 217 N CB 0.473 38.985 38.487 0.041 0.000 0.970 217 N HN 0.107 nan 8.380 nan 0.000 0.462 218 S N -1.535 114.235 115.700 0.116 0.000 2.593 218 S HA 0.152 4.624 4.470 0.003 0.000 0.236 218 S C 0.455 175.254 174.600 0.332 0.000 0.991 218 S CA -0.753 57.576 58.200 0.215 0.000 0.963 218 S CB -0.419 62.895 63.200 0.190 0.000 0.865 218 S HN 0.133 nan 8.310 nan 0.000 0.488 219 S N 0.907 116.723 115.700 0.193 0.000 2.579 219 S HA 0.300 4.772 4.470 0.003 0.000 0.275 219 S C 0.719 175.361 174.600 0.070 0.000 1.345 219 S CA -0.616 57.701 58.200 0.195 0.000 1.031 219 S CB -0.028 63.231 63.200 0.099 0.000 0.892 219 S HN 0.298 nan 8.310 nan 0.000 0.529 220 F N 2.629 122.502 119.950 -0.128 0.000 2.065 220 F HA -0.176 4.353 4.527 0.003 0.000 0.298 220 F C 2.275 177.833 175.800 -0.404 0.000 1.112 220 F CA 2.311 59.956 58.000 -0.590 0.000 1.212 220 F CB -1.022 37.758 39.000 -0.366 0.000 0.975 220 F HN 0.658 nan 8.300 nan 0.000 0.476 221 Q N -0.051 119.600 119.800 -0.248 0.000 2.077 221 Q HA -0.200 4.142 4.340 0.003 0.000 0.206 221 Q C 2.573 178.397 176.000 -0.294 0.000 0.989 221 Q CA 2.127 57.760 55.803 -0.282 0.000 0.853 221 Q CB -1.354 27.337 28.738 -0.078 0.000 0.907 221 Q HN 0.409 nan 8.270 nan 0.000 0.418 222 S N -0.626 114.956 115.700 -0.196 0.000 2.382 222 S HA -0.122 4.349 4.470 0.003 0.000 0.228 222 S C 1.646 176.117 174.600 -0.214 0.000 1.027 222 S CA 1.086 59.195 58.200 -0.152 0.000 0.991 222 S CB -0.192 62.967 63.200 -0.069 0.000 0.823 222 S HN 0.366 nan 8.310 nan 0.000 0.469 223 M N 2.048 121.448 119.600 -0.333 0.000 2.067 223 M HA -0.149 4.333 4.480 0.003 0.000 0.260 223 M C 2.082 178.144 176.300 -0.397 0.000 1.069 223 M CA 2.055 57.116 55.300 -0.397 0.000 1.117 223 M CB -0.796 31.357 32.600 -0.744 0.000 1.334 223 M HN 0.437 nan 8.290 nan 0.000 0.407 224 K N -0.524 119.546 120.400 -0.550 0.000 2.209 224 K HA -0.163 4.158 4.320 0.003 0.000 0.204 224 K C 1.215 177.657 176.600 -0.263 0.000 1.048 224 K CA 1.743 57.767 56.287 -0.438 0.000 0.940 224 K CB -0.486 31.664 32.500 -0.583 0.000 0.729 224 K HN 0.484 nan 8.250 nan 0.000 0.451 225 E N 0.950 121.012 120.200 -0.231 0.000 2.489 225 E HA 0.008 4.360 4.350 0.003 0.000 0.193 225 E C -0.279 176.249 176.600 -0.119 0.000 1.057 225 E CA -0.254 56.055 56.400 -0.151 0.000 0.866 225 E CB 0.122 29.743 29.700 -0.131 0.000 0.916 225 E HN 0.373 nan 8.360 nan 0.000 0.500 226 N N 1.708 120.330 118.700 -0.130 0.000 2.408 226 N HA -0.007 4.735 4.740 0.003 0.000 0.257 226 N C 1.123 176.573 175.510 -0.100 0.000 1.064 226 N CA -0.228 52.760 53.050 -0.103 0.000 0.952 226 N CB 0.538 38.966 38.487 -0.099 0.000 1.093 226 N HN 0.022 nan 8.380 nan 0.000 0.490 227 K N 3.485 123.839 120.400 -0.077 0.000 2.283 227 K HA -0.093 4.229 4.320 0.003 0.000 0.202 227 K C 1.094 177.641 176.600 -0.087 0.000 1.048 227 K CA 0.939 57.189 56.287 -0.061 0.000 0.948 227 K CB 0.039 32.518 32.500 -0.036 0.000 0.742 227 K HN 0.532 nan 8.250 nan 0.000 0.458 228 M N 1.055 120.589 119.600 -0.111 0.000 2.394 228 M HA 0.018 4.500 4.480 0.003 0.000 0.264 228 M C 1.232 177.406 176.300 -0.210 0.000 1.073 228 M CA 1.175 56.377 55.300 -0.162 0.000 1.111 228 M CB -0.366 32.155 32.600 -0.131 0.000 1.401 228 M HN 0.150 nan 8.290 nan 0.000 0.448 229 S N 0.496 116.086 115.700 -0.183 0.000 2.520 229 S HA 0.039 4.511 4.470 0.003 0.000 0.219 229 S C 1.082 175.476 174.600 -0.344 0.000 1.028 229 S CA 0.027 58.088 58.200 -0.232 0.000 0.921 229 S CB -0.050 63.062 63.200 -0.148 0.000 0.844 229 S HN 0.561 nan 8.310 nan 0.000 0.495 230 N N 0.687 119.245 118.700 -0.237 0.000 2.370 230 N HA 0.029 4.771 4.740 0.003 0.000 0.198 230 N C -0.249 175.234 175.510 -0.044 0.000 1.156 230 N CA -0.130 52.813 53.050 -0.178 0.000 0.839 230 N CB -0.634 37.806 38.487 -0.079 0.000 0.989 230 N HN 0.243 nan 8.380 nan 0.000 0.468 231 Y N -1.355 119.039 120.300 0.157 0.000 4.936 231 Y HA -0.305 4.247 4.550 0.003 0.000 0.260 231 Y C 1.304 177.335 175.900 0.218 0.000 0.928 231 Y CA 0.575 58.831 58.100 0.260 0.000 1.869 231 Y CB -2.502 36.146 38.460 0.313 0.000 1.344 231 Y HN 0.425 nan 8.280 nan 0.000 0.521 232 S N -0.621 115.208 115.700 0.214 0.000 2.851 232 S HA 0.241 4.712 4.470 0.003 0.000 0.227 232 S C 1.198 175.890 174.600 0.154 0.000 0.958 232 S CA 0.589 58.886 58.200 0.161 0.000 0.990 232 S CB -0.030 63.223 63.200 0.088 0.000 0.790 232 S HN 0.378 nan 8.310 nan 0.000 0.509 233 L N 0.483 121.842 121.223 0.227 0.000 2.693 233 L HA 0.514 4.856 4.340 0.003 0.000 0.235 233 L C 0.250 177.300 176.870 0.300 0.000 1.127 233 L CA 0.055 55.037 54.840 0.237 0.000 0.914 233 L CB 0.097 42.291 42.059 0.225 0.000 1.193 233 L HN 0.379 nan 8.230 nan 0.000 0.502 234 L N 0.758 122.155 121.223 0.289 0.000 2.513 234 L HA 0.081 4.423 4.340 0.003 0.000 0.272 234 L C 1.033 177.992 176.870 0.148 0.000 1.187 234 L CA 0.020 54.963 54.840 0.172 0.000 0.895 234 L CB 0.460 42.590 42.059 0.120 0.000 1.147 234 L HN 0.323 nan 8.230 nan 0.000 0.483 235 S N 2.542 118.336 115.700 0.157 0.000 2.580 235 S HA 0.004 4.476 4.470 0.003 0.000 0.266 235 S C 0.986 175.693 174.600 0.179 0.000 1.354 235 S CA -0.617 57.693 58.200 0.184 0.000 1.008 235 S CB 1.428 64.767 63.200 0.232 0.000 0.898 235 S HN 0.446 nan 8.310 nan 0.000 0.555 236 V N 1.333 121.321 119.914 0.123 0.000 3.241 236 V HA -0.068 4.054 4.120 0.003 0.000 0.269 236 V C 1.252 177.382 176.094 0.060 0.000 1.151 236 V CA 1.902 64.246 62.300 0.074 0.000 1.158 236 V CB -0.928 30.925 31.823 0.049 0.000 0.764 236 V HN 0.860 nan 8.190 nan 0.000 0.508 237 D N -1.118 119.345 120.400 0.105 0.000 2.289 237 D HA -0.047 4.595 4.640 0.003 0.000 0.207 237 D C 1.407 177.628 176.300 -0.132 0.000 0.966 237 D CA 1.079 55.073 54.000 -0.009 0.000 0.868 237 D CB 0.107 40.882 40.800 -0.042 0.000 0.943 237 D HN 0.620 nan 8.370 nan 0.000 0.514 238 Y N -0.119 120.197 120.300 0.027 0.000 2.442 238 Y HA 0.202 4.754 4.550 0.003 0.000 0.250 238 Y C 0.785 176.642 175.900 -0.071 0.000 1.113 238 Y CA -0.150 57.958 58.100 0.014 0.000 1.273 238 Y CB 0.748 39.226 38.460 0.031 0.000 1.138 238 Y HN -0.300 nan 8.280 nan 0.000 0.522 239 V N -0.090 119.858 119.914 0.056 0.000 2.630 239 V HA 0.143 4.265 4.120 0.003 0.000 0.305 239 V C 0.894 176.938 176.094 -0.083 0.000 1.046 239 V CA -0.524 61.753 62.300 -0.038 0.000 0.934 239 V CB 2.053 33.863 31.823 -0.022 0.000 1.003 239 V HN -0.059 nan 8.190 nan 0.000 0.451 240 V N 1.341 121.189 119.914 -0.109 0.000 2.302 240 V HA 0.010 4.132 4.120 0.003 0.000 0.243 240 V C 0.672 176.723 176.094 -0.071 0.000 1.036 240 V CA 1.655 63.891 62.300 -0.106 0.000 1.020 240 V CB -0.125 31.634 31.823 -0.107 0.000 0.657 240 V HN 0.983 nan 8.190 nan 0.000 0.453 241 D N -0.844 119.519 120.400 -0.062 0.000 2.346 241 D HA 0.201 4.842 4.640 0.003 0.000 0.255 241 D C 0.945 177.226 176.300 -0.033 0.000 1.276 241 D CA -0.338 53.638 54.000 -0.041 0.000 0.941 241 D CB 0.876 41.655 40.800 -0.036 0.000 1.199 241 D HN -0.070 nan 8.370 nan 0.000 0.537 242 K N 0.705 121.094 120.400 -0.017 0.000 2.173 242 K HA -0.169 4.152 4.320 0.003 0.000 0.207 242 K C 1.648 178.248 176.600 -0.001 0.000 1.046 242 K CA 1.895 58.181 56.287 -0.001 0.000 0.929 242 K CB -0.020 32.490 32.500 0.017 0.000 0.720 242 K HN 0.618 nan 8.250 nan 0.000 0.453 243 T N -0.730 113.820 114.554 -0.007 0.000 2.833 243 T HA -0.196 4.156 4.350 0.003 0.000 0.269 243 T C 1.687 176.380 174.700 -0.013 0.000 1.054 243 T CA 1.297 63.393 62.100 -0.008 0.000 1.135 243 T CB -0.192 68.670 68.868 -0.010 0.000 0.869 243 T HN 0.455 nan 8.240 nan 0.000 0.466 244 Q N 0.506 120.294 119.800 -0.020 0.000 2.280 244 Q HA 0.386 4.728 4.340 0.003 0.000 0.202 244 Q C 1.908 177.897 176.000 -0.019 0.000 0.903 244 Q CA -0.163 55.624 55.803 -0.026 0.000 0.948 244 Q CB -0.465 28.254 28.738 -0.033 0.000 1.058 244 Q HN 0.403 nan 8.270 nan 0.000 0.493 245 L N 0.315 121.536 121.223 -0.004 0.000 2.079 245 L HA -0.133 4.209 4.340 0.003 0.000 0.210 245 L C 1.706 178.602 176.870 0.043 0.000 1.081 245 L CA 1.192 56.048 54.840 0.026 0.000 0.752 245 L CB -0.070 42.018 42.059 0.047 0.000 0.896 245 L HN 0.382 nan 8.230 nan 0.000 0.433 246 L N -0.739 120.494 121.223 0.017 0.000 2.629 246 L HA 0.087 4.429 4.340 0.003 0.000 0.230 246 L C 1.225 178.083 176.870 -0.021 0.000 1.151 246 L CA -0.306 54.536 54.840 0.003 0.000 0.924 246 L CB -0.368 41.688 42.059 -0.004 0.000 1.137 246 L HN 0.171 nan 8.230 nan 0.000 0.457 247 R N 2.046 122.526 120.500 -0.034 0.000 2.811 247 R HA 0.265 4.606 4.340 0.003 0.000 0.265 247 R C 0.166 176.421 176.300 -0.075 0.000 1.026 247 R CA 0.602 56.661 56.100 -0.069 0.000 1.142 247 R CB 0.425 30.661 30.300 -0.106 0.000 1.027 247 R HN 0.050 nan 8.270 nan 0.000 0.465 248 K N 0.407 120.755 120.400 -0.087 0.000 2.295 248 K HA 0.480 4.802 4.320 0.003 0.000 0.239 248 K C 0.749 177.295 176.600 -0.090 0.000 0.991 248 K CA -0.345 55.900 56.287 -0.070 0.000 0.845 248 K CB 1.147 33.619 32.500 -0.047 0.000 1.197 248 K HN 0.879 nan 8.250 nan 0.000 0.441 249 G N -1.077 107.695 108.800 -0.046 0.000 2.155 249 G HA2 -0.132 3.830 3.960 0.003 0.000 0.257 249 G HA3 -0.132 3.830 3.960 0.003 0.000 0.257 249 G C 0.528 175.428 174.900 -0.000 0.000 0.983 249 G CA 1.365 46.452 45.100 -0.021 0.000 0.676 249 G HN 2.048 nan 8.290 nan 0.000 0.528 250 V N -3.662 116.189 119.914 -0.105 0.000 3.017 250 V HA 0.735 4.857 4.120 0.003 0.000 0.354 250 V C 0.624 176.711 176.094 -0.011 0.000 1.389 250 V CA 0.694 62.865 62.300 -0.214 0.000 1.163 250 V CB 0.580 31.892 31.823 -0.852 0.000 1.178 250 V HN 0.451 nan 8.190 nan 0.000 0.547 251 S N 0.778 116.501 115.700 0.038 0.000 2.809 251 S HA 0.806 5.277 4.470 0.003 0.000 0.248 251 S C 0.657 175.293 174.600 0.060 0.000 1.071 251 S CA 0.201 58.437 58.200 0.060 0.000 1.059 251 S CB 0.805 64.042 63.200 0.061 0.000 0.923 251 S HN 1.348 nan 8.310 nan 0.000 0.516 252 G N 1.362 110.211 108.800 0.081 0.000 2.384 252 G HA2 0.172 4.134 3.960 0.003 0.000 0.150 252 G HA3 0.172 4.134 3.960 0.003 0.000 0.150 252 G C -1.773 173.215 174.900 0.147 0.000 1.269 252 G CA -0.280 44.871 45.100 0.086 0.000 1.094 252 G HN 0.086 nan 8.290 nan 0.000 0.467 253 D N 0.789 121.251 120.400 0.103 0.000 2.686 253 D HA -0.180 4.462 4.640 0.003 0.000 0.235 253 D C 1.492 177.847 176.300 0.092 0.000 1.160 253 D CA 1.205 55.226 54.000 0.036 0.000 0.645 253 D CB -1.071 39.753 40.800 0.039 0.000 1.039 253 D HN 0.785 nan 8.370 nan 0.000 0.423 254 W N 0.816 122.119 121.300 0.005 0.000 2.308 254 W HA -0.233 4.429 4.660 0.003 0.000 0.301 254 W C 1.448 177.959 176.519 -0.013 0.000 1.220 254 W CA 0.965 58.300 57.345 -0.017 0.000 1.240 254 W CB -0.902 28.342 29.460 -0.360 0.000 1.142 254 W HN 0.080 nan 8.180 nan 0.000 0.521 255 K N 0.646 120.483 120.400 -0.937 0.000 2.281 255 K HA -0.156 4.166 4.320 0.003 0.000 0.203 255 K C 1.431 177.834 176.600 -0.329 0.000 1.046 255 K CA 1.497 57.291 56.287 -0.822 0.000 0.938 255 K CB -0.303 31.633 32.500 -0.939 0.000 0.737 255 K HN 0.100 nan 8.250 nan 0.000 0.458 256 N N -0.104 118.435 118.700 -0.269 0.000 2.461 256 N HA -0.041 4.701 4.740 0.003 0.000 0.188 256 N C 0.915 176.123 175.510 -0.502 0.000 1.134 256 N CA 0.756 53.589 53.050 -0.361 0.000 0.878 256 N CB 0.251 38.471 38.487 -0.445 0.000 0.972 256 N HN 0.380 nan 8.380 nan 0.000 0.456 257 H N -1.668 117.387 119.070 -0.025 0.000 2.545 257 H HA 0.177 4.734 4.556 0.003 0.000 0.251 257 H C -0.119 175.240 175.328 0.051 0.000 0.934 257 H CA -0.248 55.716 56.048 -0.140 0.000 1.116 257 H CB 0.170 29.828 29.762 -0.175 0.000 1.439 257 H HN -0.003 nan 8.280 nan 0.000 0.445 258 F N 3.370 123.489 119.950 0.281 0.000 2.484 258 F HA 0.094 4.622 4.527 0.003 0.000 0.360 258 F C 1.512 177.417 175.800 0.176 0.000 1.101 258 F CA -0.393 57.842 58.000 0.391 0.000 1.251 258 F CB 0.607 39.917 39.000 0.517 0.000 1.132 258 F HN -0.029 nan 8.300 nan 0.000 0.570 259 T N -0.469 114.255 114.554 0.283 0.000 2.828 259 T HA 0.251 4.603 4.350 0.003 0.000 0.290 259 T C 1.255 176.074 174.700 0.200 0.000 1.019 259 T CA -0.873 61.318 62.100 0.153 0.000 1.031 259 T CB 0.938 69.848 68.868 0.070 0.000 1.001 259 T HN 0.304 nan 8.240 nan 0.000 0.531 260 V N 1.702 121.696 119.914 0.133 0.000 2.332 260 V HA -0.170 3.952 4.120 0.003 0.000 0.248 260 V C 3.094 179.279 176.094 0.151 0.000 1.055 260 V CA 2.375 64.760 62.300 0.141 0.000 1.038 260 V CB -1.688 30.186 31.823 0.085 0.000 0.651 260 V HN 1.084 nan 8.190 nan 0.000 0.450 261 A N -1.008 121.874 122.820 0.103 0.000 1.933 261 A HA -0.274 4.047 4.320 0.003 0.000 0.218 261 A C 2.183 179.836 177.584 0.115 0.000 1.175 261 A CA 1.850 53.940 52.037 0.088 0.000 0.628 261 A CB -0.459 18.565 19.000 0.039 0.000 0.814 261 A HN 0.620 nan 8.150 nan 0.000 0.444 262 Q N -0.657 119.198 119.800 0.092 0.000 2.084 262 Q HA -0.103 4.239 4.340 0.003 0.000 0.202 262 Q C 2.413 178.685 176.000 0.454 0.000 0.978 262 Q CA 1.441 57.284 55.803 0.067 0.000 0.844 262 Q CB -0.374 28.186 28.738 -0.296 0.000 0.898 262 Q HN 0.696 nan 8.270 nan 0.000 0.426 263 A N 1.115 124.256 122.820 0.534 0.000 1.898 263 A HA -0.221 4.100 4.320 0.003 0.000 0.216 263 A C 1.806 179.616 177.584 0.376 0.000 1.181 263 A CA 1.458 53.822 52.037 0.546 0.000 0.620 263 A CB -0.368 18.933 19.000 0.502 0.000 0.819 263 A HN 0.323 nan 8.150 nan 0.000 0.442 264 E N -0.162 120.203 120.200 0.275 0.000 2.110 264 E HA -0.176 4.176 4.350 0.003 0.000 0.193 264 E C 1.368 178.087 176.600 0.199 0.000 0.988 264 E CA 1.171 57.692 56.400 0.202 0.000 0.804 264 E CB -0.171 29.616 29.700 0.145 0.000 0.745 264 E HN 0.528 nan 8.360 nan 0.000 0.458 265 D N 0.143 120.674 120.400 0.220 0.000 2.144 265 D HA -0.127 4.514 4.640 0.003 0.000 0.200 265 D C 1.584 178.027 176.300 0.239 0.000 0.978 265 D CA 0.657 54.775 54.000 0.196 0.000 0.833 265 D CB -0.270 40.639 40.800 0.181 0.000 0.961 265 D HN 0.083 nan 8.370 nan 0.000 0.470 266 F N 1.688 121.797 119.950 0.266 0.000 2.186 266 F HA -0.146 4.383 4.527 0.003 0.000 0.299 266 F C 1.737 177.653 175.800 0.194 0.000 1.090 266 F CA 1.105 59.267 58.000 0.270 0.000 1.307 266 F CB 0.173 39.409 39.000 0.393 0.000 1.019 266 F HN -0.213 nan 8.300 nan 0.000 0.489 267 D N 0.414 120.979 120.400 0.275 0.000 2.097 267 D HA -0.172 4.470 4.640 0.003 0.000 0.195 267 D C 2.158 178.528 176.300 0.117 0.000 0.989 267 D CA 1.425 55.533 54.000 0.180 0.000 0.827 267 D CB -0.270 40.625 40.800 0.159 0.000 0.966 267 D HN 0.311 nan 8.370 nan 0.000 0.456 268 K N 0.101 120.553 120.400 0.086 0.000 2.026 268 K HA -0.123 4.199 4.320 0.003 0.000 0.208 268 K C 2.091 178.679 176.600 -0.021 0.000 1.048 268 K CA 0.479 56.792 56.287 0.044 0.000 0.929 268 K CB -0.241 32.283 32.500 0.039 0.000 0.713 268 K HN 0.026 nan 8.250 nan 0.000 0.439 269 L N 0.695 121.860 121.223 -0.097 0.000 2.012 269 L HA -0.158 4.184 4.340 0.003 0.000 0.210 269 L C 2.063 178.755 176.870 -0.297 0.000 1.073 269 L CA 1.556 56.251 54.840 -0.242 0.000 0.748 269 L CB -0.560 41.287 42.059 -0.355 0.000 0.891 269 L HN 0.089 nan 8.230 nan 0.000 0.431 270 F N 0.190 119.909 119.950 -0.384 0.000 2.095 270 F HA -0.278 4.251 4.527 0.003 0.000 0.298 270 F C 2.478 178.235 175.800 -0.071 0.000 1.104 270 F CA 2.096 59.984 58.000 -0.186 0.000 1.232 270 F CB -0.304 38.663 39.000 -0.056 0.000 0.987 270 F HN 0.251 nan 8.300 nan 0.000 0.475 271 Q N -0.128 119.796 119.800 0.205 0.000 2.050 271 Q HA -0.229 4.113 4.340 0.003 0.000 0.202 271 Q C 2.141 178.149 176.000 0.013 0.000 0.980 271 Q CA 2.014 57.906 55.803 0.149 0.000 0.840 271 Q CB -0.381 28.435 28.738 0.130 0.000 0.898 271 Q HN 0.547 nan 8.270 nan 0.000 0.424 272 E N 1.028 121.200 120.200 -0.046 0.000 2.023 272 E HA -0.180 4.172 4.350 0.003 0.000 0.196 272 E C 1.929 178.455 176.600 -0.124 0.000 1.003 272 E CA 1.166 57.517 56.400 -0.082 0.000 0.809 272 E CB 0.065 29.701 29.700 -0.106 0.000 0.755 272 E HN 0.188 nan 8.360 nan 0.000 0.449 273 K N -0.363 119.894 120.400 -0.238 0.000 2.211 273 K HA -0.039 4.283 4.320 0.003 0.000 0.203 273 K C 1.345 177.902 176.600 -0.073 0.000 1.050 273 K CA 0.790 56.933 56.287 -0.240 0.000 0.945 273 K CB 0.178 32.344 32.500 -0.555 0.000 0.732 273 K HN 0.124 nan 8.250 nan 0.000 0.451 274 M N -0.627 118.873 119.600 -0.167 0.000 2.404 274 M HA 0.200 4.681 4.480 0.003 0.000 0.271 274 M C 1.527 177.859 176.300 0.053 0.000 1.128 274 M CA 0.032 55.267 55.300 -0.109 0.000 0.982 274 M CB 0.001 32.289 32.600 -0.519 0.000 1.445 274 M HN -0.002 nan 8.290 nan 0.000 0.495 275 A N 1.512 124.361 122.820 0.048 0.000 1.978 275 A HA -0.173 4.149 4.320 0.003 0.000 0.220 275 A C 1.556 179.191 177.584 0.085 0.000 1.170 275 A CA 2.004 54.083 52.037 0.069 0.000 0.636 275 A CB -0.648 18.373 19.000 0.036 0.000 0.810 275 A HN 0.580 nan 8.150 nan 0.000 0.448 276 D N -1.005 119.458 120.400 0.104 0.000 2.363 276 D HA 0.148 4.790 4.640 0.003 0.000 0.226 276 D C 0.382 176.752 176.300 0.116 0.000 1.020 276 D CA 0.201 54.260 54.000 0.098 0.000 0.892 276 D CB -0.255 40.594 40.800 0.083 0.000 0.900 276 D HN 0.416 nan 8.370 nan 0.000 0.531 277 L N -0.159 121.150 121.223 0.143 0.000 2.323 277 L HA 0.452 4.794 4.340 0.003 0.000 0.265 277 L C -2.393 174.544 176.870 0.111 0.000 1.012 277 L CA -2.481 52.432 54.840 0.121 0.000 0.820 277 L CB 2.011 44.170 42.059 0.168 0.000 1.334 277 L HN -0.334 nan 8.230 nan 0.000 0.427 278 P HA 0.134 nan 4.420 nan 0.000 0.271 278 P C -0.078 177.236 177.300 0.023 0.000 1.233 278 P CA -0.423 62.681 63.100 0.007 0.000 0.764 278 P CB 0.841 32.508 31.700 -0.054 0.000 0.825 279 R N 3.624 124.187 120.500 0.105 0.000 2.105 279 R HA -0.181 4.161 4.340 0.003 0.000 0.239 279 R C 1.117 177.470 176.300 0.088 0.000 1.135 279 R CA 1.807 58.023 56.100 0.193 0.000 0.967 279 R CB -0.755 29.644 30.300 0.164 0.000 0.861 279 R HN 0.488 nan 8.270 nan 0.000 0.442 280 E N -0.159 120.031 120.200 -0.017 0.000 2.516 280 E HA -0.054 4.297 4.350 0.003 0.000 0.199 280 E C 1.346 177.835 176.600 -0.186 0.000 1.069 280 E CA 0.133 56.489 56.400 -0.074 0.000 0.876 280 E CB -0.034 29.636 29.700 -0.050 0.000 0.843 280 E HN 0.338 nan 8.360 nan 0.000 0.530 281 L N 0.071 121.084 121.223 -0.349 0.000 2.395 281 L HA -0.002 4.339 4.340 0.003 0.000 0.218 281 L C -0.048 176.396 176.870 -0.710 0.000 1.130 281 L CA 0.347 54.842 54.840 -0.575 0.000 0.826 281 L CB 0.255 41.782 42.059 -0.887 0.000 0.941 281 L HN 0.100 nan 8.230 nan 0.000 0.451 282 F N 0.654 120.435 119.950 -0.282 0.000 2.293 282 F HA 0.298 4.827 4.527 0.003 0.000 0.370 282 F C -1.710 173.588 175.800 -0.837 0.000 1.090 282 F CA -2.976 54.572 58.000 -0.754 0.000 1.133 282 F CB 0.221 38.801 39.000 -0.700 0.000 1.360 282 F HN -0.137 nan 8.300 nan 0.000 0.489 283 P HA 0.075 nan 4.420 nan 0.000 0.225 283 P C -1.438 175.887 177.300 0.042 0.000 1.768 283 P CA 0.141 63.139 63.100 -0.169 0.000 0.943 283 P CB -0.629 31.065 31.700 -0.011 0.000 1.936 284 W N -0.768 120.595 121.300 0.104 0.000 3.248 284 W HA 0.469 5.131 4.660 0.003 0.000 0.311 284 W C -0.296 176.220 176.519 -0.005 0.000 1.258 284 W CA -1.098 56.273 57.345 0.043 0.000 1.191 284 W CB 0.267 29.732 29.460 0.009 0.000 1.389 284 W HN -0.260 nan 8.180 nan 0.000 0.561 285 E N 0.000 120.339 120.200 0.232 0.000 2.725 285 E HA 0.000 4.352 4.350 0.003 0.000 0.291 285 E CA 0.000 56.479 56.400 0.131 0.000 0.976 285 E CB 0.000 29.788 29.700 0.146 0.000 0.812 285 E HN 0.000 nan 8.360 nan 0.000 0.440