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 2rah_1_A DATA FIRST_RESID 8 DATA SEQUENCE DVYAQEKQDF VQHFSQIVRV LTEDEXXHPE IGDAIARLKE VLEYNAIGGK DATA SEQUENCE YNRGLTVVVA FRELVEPRKQ DADSLQRAWT VGWCVELLQA FFLVADDIMD DATA SEQUENCE SSLTRRGQIC WYQKPGVGLD AINDANLLEA CIYRLLKLYC REQPYYLNLI DATA SEQUENCE ELFLQSSYQT EIGQTLDLLT APQGNVDLVR FTEKRYKSIV KYKTAFYSFY DATA SEQUENCE LPIAAAMYMA GIDGEKEHAN AKKILLEMGE FFQIQDDYLD LFGDPSVTGK DATA SEQUENCE IGTDIQDNKC SWLVVQCLQR ATPEQYQILK ENYGQKEAEK VARVKALYEE DATA SEQUENCE LDLPAVFLQY EEDSYSHIMA LIEQYAAPLP PAVFLGLARK IY 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.386 176.300 0.143 0.000 2.045 8 D CA 0.000 54.081 54.000 0.135 0.000 0.868 8 D CB 0.000 40.850 40.800 0.083 0.000 0.688 9 V N 0.982 120.986 119.914 0.151 0.000 2.660 9 V HA -0.228 3.880 4.120 -0.020 0.000 0.257 9 V C 1.743 177.856 176.094 0.033 0.000 1.088 9 V CA 1.846 64.191 62.300 0.075 0.000 1.106 9 V CB -0.777 31.065 31.823 0.032 0.000 0.686 9 V HN 0.261 nan 8.190 nan 0.000 0.481 10 Y N 0.644 120.945 120.300 0.002 0.000 2.130 10 Y HA 0.038 4.577 4.550 -0.019 0.000 0.287 10 Y C 2.598 178.512 175.900 0.022 0.000 1.124 10 Y CA 1.526 59.623 58.100 -0.004 0.000 1.118 10 Y CB -1.266 37.187 38.460 -0.012 0.000 0.994 10 Y HN 0.253 nan 8.280 nan 0.000 0.497 11 A N 0.021 122.963 122.820 0.202 0.000 2.084 11 A HA -0.310 3.998 4.320 -0.020 0.000 0.221 11 A C 2.114 179.760 177.584 0.103 0.000 1.161 11 A CA 2.203 54.320 52.037 0.133 0.000 0.653 11 A CB -0.796 18.267 19.000 0.106 0.000 0.802 11 A HN 0.665 nan 8.150 nan 0.000 0.457 12 Q N -1.764 118.088 119.800 0.088 0.000 2.396 12 Q HA 0.079 4.407 4.340 -0.020 0.000 0.209 12 Q C 1.405 177.449 176.000 0.074 0.000 0.906 12 Q CA 0.938 56.784 55.803 0.071 0.000 0.927 12 Q CB 0.071 28.842 28.738 0.056 0.000 1.069 12 Q HN 0.433 nan 8.270 nan 0.000 0.523 13 E N 0.483 120.718 120.200 0.058 0.000 2.400 13 E HA 0.032 4.370 4.350 -0.020 0.000 0.195 13 E C 1.393 178.069 176.600 0.126 0.000 1.012 13 E CA 0.258 56.709 56.400 0.086 0.000 0.875 13 E CB 0.287 29.981 29.700 -0.010 0.000 0.859 13 E HN 0.215 nan 8.360 nan 0.000 0.498 14 K N 0.444 120.910 120.400 0.109 0.000 2.002 14 K HA -0.230 4.078 4.320 -0.020 0.000 0.209 14 K C 2.057 178.739 176.600 0.137 0.000 1.048 14 K CA 1.691 58.064 56.287 0.143 0.000 0.930 14 K CB -0.020 32.572 32.500 0.154 0.000 0.714 14 K HN 0.168 nan 8.250 nan 0.000 0.438 15 Q N 0.184 120.041 119.800 0.094 0.000 2.167 15 Q HA -0.165 4.163 4.340 -0.020 0.000 0.202 15 Q C 1.293 177.288 176.000 -0.009 0.000 0.970 15 Q CA 1.770 57.603 55.803 0.050 0.000 0.855 15 Q CB 0.080 28.847 28.738 0.049 0.000 0.911 15 Q HN 0.248 nan 8.270 nan 0.000 0.438 16 D N -0.367 120.029 120.400 -0.006 0.000 2.117 16 D HA -0.128 4.500 4.640 -0.020 0.000 0.198 16 D C 1.363 177.387 176.300 -0.459 0.000 0.982 16 D CA 0.728 54.627 54.000 -0.169 0.000 0.828 16 D CB -0.231 40.605 40.800 0.060 0.000 0.967 16 D HN 0.249 nan 8.370 nan 0.000 0.464 17 F N 1.051 120.778 119.950 -0.372 0.000 2.069 17 F HA -0.216 4.298 4.527 -0.020 0.000 0.298 17 F C 2.181 177.938 175.800 -0.071 0.000 1.113 17 F CA 1.127 58.909 58.000 -0.364 0.000 1.214 17 F CB -0.543 38.349 39.000 -0.181 0.000 0.978 17 F HN -0.185 nan 8.300 nan 0.000 0.474 18 V N 0.050 119.896 119.914 -0.114 0.000 2.407 18 V HA -0.326 3.783 4.120 -0.020 0.000 0.248 18 V C 2.260 178.288 176.094 -0.110 0.000 1.055 18 V CA 2.259 64.473 62.300 -0.144 0.000 1.049 18 V CB -0.758 30.991 31.823 -0.123 0.000 0.662 18 V HN 0.395 nan 8.190 nan 0.000 0.455 19 Q N -1.205 118.514 119.800 -0.135 0.000 2.436 19 Q HA -0.164 4.164 4.340 -0.020 0.000 0.209 19 Q C 2.002 177.903 176.000 -0.164 0.000 0.965 19 Q CA 0.716 56.443 55.803 -0.127 0.000 0.910 19 Q CB -0.136 28.536 28.738 -0.109 0.000 0.980 19 Q HN 0.757 nan 8.270 nan 0.000 0.491 20 H N -0.942 117.903 119.070 -0.376 0.000 2.561 20 H HA -0.094 4.449 4.556 -0.021 0.000 0.278 20 H C 1.135 176.193 175.328 -0.450 0.000 1.014 20 H CA 0.639 56.445 56.048 -0.403 0.000 1.211 20 H CB -0.011 29.454 29.762 -0.495 0.000 1.365 20 H HN 0.283 nan 8.280 nan 0.000 0.594 21 F N 0.402 119.934 119.950 -0.696 0.000 2.163 21 F HA -0.132 4.384 4.527 -0.018 0.000 0.297 21 F C 2.722 178.110 175.800 -0.686 0.000 1.094 21 F CA 1.370 58.741 58.000 -1.048 0.000 1.290 21 F CB -0.732 37.680 39.000 -0.980 0.000 1.017 21 F HN 0.248 nan 8.300 nan 0.000 0.483 22 S N -0.143 115.319 115.700 -0.398 0.000 2.387 22 S HA -0.374 4.085 4.470 -0.020 0.000 0.230 22 S C 2.100 176.445 174.600 -0.425 0.000 1.035 22 S CA 1.790 59.777 58.200 -0.356 0.000 1.014 22 S CB -0.947 62.147 63.200 -0.177 0.000 0.836 22 S HN 0.746 nan 8.310 nan 0.000 0.466 23 Q N -0.055 119.467 119.800 -0.463 0.000 2.083 23 Q HA -0.035 4.293 4.340 -0.020 0.000 0.198 23 Q C 2.060 177.772 176.000 -0.480 0.000 0.969 23 Q CA 1.322 56.884 55.803 -0.401 0.000 0.838 23 Q CB -0.180 28.348 28.738 -0.350 0.000 0.900 23 Q HN 0.548 nan 8.270 nan 0.000 0.436 24 I N 0.555 120.669 120.570 -0.761 0.000 2.127 24 I HA -0.244 3.914 4.170 -0.020 0.000 0.241 24 I C 2.392 178.165 176.117 -0.574 0.000 1.075 24 I CA 0.954 61.844 61.300 -0.683 0.000 1.334 24 I CB -1.280 36.144 38.000 -0.960 0.000 1.040 24 I HN 0.160 nan 8.210 nan 0.000 0.405 25 V N 0.867 120.313 119.914 -0.780 0.000 2.255 25 V HA -0.303 3.805 4.120 -0.020 0.000 0.247 25 V C 2.753 178.644 176.094 -0.338 0.000 1.051 25 V CA 2.157 64.105 62.300 -0.587 0.000 1.018 25 V CB -0.854 30.555 31.823 -0.690 0.000 0.641 25 V HN 0.383 nan 8.190 nan 0.000 0.445 26 R N -0.233 120.087 120.500 -0.299 0.000 2.112 26 R HA -0.211 4.117 4.340 -0.020 0.000 0.242 26 R C 2.330 178.543 176.300 -0.145 0.000 1.137 26 R CA 2.323 58.311 56.100 -0.187 0.000 0.944 26 R CB -0.703 29.500 30.300 -0.162 0.000 0.857 26 R HN 0.374 nan 8.270 nan 0.000 0.435 27 V N 0.729 120.560 119.914 -0.139 0.000 2.626 27 V HA -0.109 3.999 4.120 -0.020 0.000 0.252 27 V C 1.860 177.909 176.094 -0.075 0.000 1.067 27 V CA 1.534 63.785 62.300 -0.082 0.000 1.081 27 V CB -0.111 31.703 31.823 -0.016 0.000 0.686 27 V HN 0.373 nan 8.190 nan 0.000 0.468 28 L N -0.455 120.700 121.223 -0.113 0.000 2.554 28 L HA 0.026 4.354 4.340 -0.020 0.000 0.226 28 L C 1.966 178.785 176.870 -0.085 0.000 1.137 28 L CA 1.143 55.925 54.840 -0.095 0.000 0.863 28 L CB -0.270 41.710 42.059 -0.131 0.000 0.985 28 L HN 0.303 nan 8.230 nan 0.000 0.451 29 T N -2.123 112.375 114.554 -0.094 0.000 3.023 29 T HA 0.027 4.365 4.350 -0.020 0.000 0.253 29 T C 1.008 175.678 174.700 -0.051 0.000 1.038 29 T CA 0.027 62.085 62.100 -0.071 0.000 0.962 29 T CB 0.224 69.041 68.868 -0.085 0.000 1.018 29 T HN 0.158 nan 8.240 nan 0.000 0.521 30 E N 1.874 122.042 120.200 -0.054 0.000 2.424 30 E HA 0.017 4.355 4.350 -0.020 0.000 0.237 30 E C 0.336 176.922 176.600 -0.023 0.000 1.381 30 E CA -0.128 56.247 56.400 -0.043 0.000 1.587 30 E CB 0.031 29.699 29.700 -0.053 0.000 1.398 30 E HN 0.111 nan 8.360 nan 0.000 0.439 31 D N 0.607 121.004 120.400 -0.005 0.000 2.336 31 D HA 0.002 4.630 4.640 -0.020 0.000 0.228 31 D C 0.232 176.568 176.300 0.061 0.000 1.120 31 D CA 0.074 54.095 54.000 0.035 0.000 0.839 31 D CB 0.210 41.032 40.800 0.037 0.000 0.932 31 D HN 0.248 nan 8.370 nan 0.000 0.509 36 P HA -0.140 nan 4.420 nan 0.000 0.225 36 P C 1.277 178.602 177.300 0.042 0.000 1.148 36 P CA 0.943 64.066 63.100 0.038 0.000 0.779 36 P CB 0.365 32.073 31.700 0.013 0.000 0.780 37 E N 1.451 121.685 120.200 0.057 0.000 2.118 37 E HA -0.176 4.162 4.350 -0.020 0.000 0.195 37 E C 1.890 178.507 176.600 0.029 0.000 0.992 37 E CA 1.131 57.554 56.400 0.040 0.000 0.804 37 E CB -1.137 28.589 29.700 0.043 0.000 0.741 37 E HN 0.385 nan 8.360 nan 0.000 0.458 38 I N -1.477 119.115 120.570 0.035 0.000 3.749 38 I HA 0.351 4.509 4.170 -0.020 0.000 0.314 38 I C 1.795 177.924 176.117 0.020 0.000 1.278 38 I CA 0.116 61.427 61.300 0.019 0.000 1.158 38 I CB 0.126 38.128 38.000 0.003 0.000 1.018 38 I HN 0.016 nan 8.210 nan 0.000 0.435 39 G N 1.705 110.518 108.800 0.023 0.000 2.446 39 G HA2 -0.260 3.688 3.960 -0.020 0.000 0.217 39 G HA3 -0.260 3.688 3.960 -0.020 0.000 0.217 39 G C 1.133 176.042 174.900 0.014 0.000 1.168 39 G CA 1.220 46.330 45.100 0.017 0.000 0.771 39 G HN 0.387 nan 8.290 nan 0.000 0.551 40 D N 0.867 121.276 120.400 0.016 0.000 2.149 40 D HA -0.040 4.588 4.640 -0.020 0.000 0.198 40 D C 2.756 179.070 176.300 0.024 0.000 0.990 40 D CA 1.267 55.278 54.000 0.020 0.000 0.839 40 D CB -0.397 40.415 40.800 0.019 0.000 0.948 40 D HN 0.332 nan 8.370 nan 0.000 0.460 41 A N 0.472 123.305 122.820 0.021 0.000 1.968 41 A HA -0.078 4.230 4.320 -0.020 0.000 0.217 41 A C 2.100 179.695 177.584 0.018 0.000 1.169 41 A CA 0.552 52.603 52.037 0.023 0.000 0.638 41 A CB -0.275 18.735 19.000 0.017 0.000 0.812 41 A HN 0.115 nan 8.150 nan 0.000 0.446 42 I N -0.078 120.498 120.570 0.010 0.000 2.439 42 I HA -0.157 4.001 4.170 -0.020 0.000 0.251 42 I C 2.818 178.933 176.117 -0.003 0.000 1.139 42 I CA 1.256 62.556 61.300 -0.001 0.000 1.438 42 I CB -1.438 36.559 38.000 -0.004 0.000 1.085 42 I HN 0.356 nan 8.210 nan 0.000 0.427 43 A N 0.966 123.791 122.820 0.008 0.000 1.930 43 A HA -0.233 4.075 4.320 -0.020 0.000 0.217 43 A C 2.424 180.027 177.584 0.031 0.000 1.175 43 A CA 1.730 53.776 52.037 0.014 0.000 0.627 43 A CB -0.479 18.533 19.000 0.020 0.000 0.815 43 A HN 0.305 nan 8.150 nan 0.000 0.443 44 R N -0.242 120.284 120.500 0.045 0.000 2.075 44 R HA -0.052 4.276 4.340 -0.020 0.000 0.232 44 R C 1.848 178.177 176.300 0.049 0.000 1.126 44 R CA 1.659 57.806 56.100 0.077 0.000 0.963 44 R CB -0.948 29.409 30.300 0.094 0.000 0.858 44 R HN 0.412 nan 8.270 nan 0.000 0.435 45 L N 0.957 122.191 121.223 0.019 0.000 2.046 45 L HA -0.088 4.240 4.340 -0.020 0.000 0.208 45 L C 2.170 179.014 176.870 -0.043 0.000 1.077 45 L CA 2.180 57.011 54.840 -0.014 0.000 0.747 45 L CB -0.697 41.351 42.059 -0.018 0.000 0.896 45 L HN 0.267 nan 8.230 nan 0.000 0.432 46 K N -0.194 120.183 120.400 -0.038 0.000 2.020 46 K HA -0.258 4.050 4.320 -0.020 0.000 0.212 46 K C 2.022 178.606 176.600 -0.027 0.000 1.050 46 K CA 2.281 58.540 56.287 -0.047 0.000 0.929 46 K CB -0.278 32.200 32.500 -0.037 0.000 0.714 46 K HN 0.512 nan 8.250 nan 0.000 0.443 47 E N -0.310 119.886 120.200 -0.006 0.000 2.118 47 E HA -0.187 4.151 4.350 -0.020 0.000 0.195 47 E C 1.995 178.488 176.600 -0.179 0.000 0.992 47 E CA 1.492 57.891 56.400 -0.002 0.000 0.804 47 E CB 0.030 29.791 29.700 0.101 0.000 0.741 47 E HN 0.151 nan 8.360 nan 0.000 0.458 48 V N 1.230 120.989 119.914 -0.258 0.000 2.323 48 V HA -0.233 3.875 4.120 -0.020 0.000 0.244 48 V C 2.300 178.228 176.094 -0.276 0.000 1.041 48 V CA 1.290 63.278 62.300 -0.520 0.000 1.025 48 V CB -0.369 31.264 31.823 -0.317 0.000 0.656 48 V HN 0.236 nan 8.190 nan 0.000 0.451 49 L N -0.194 120.973 121.223 -0.093 0.000 1.990 49 L HA -0.240 4.088 4.340 -0.020 0.000 0.213 49 L C 2.589 179.552 176.870 0.156 0.000 1.072 49 L CA 1.982 56.859 54.840 0.061 0.000 0.755 49 L CB -0.671 41.408 42.059 0.035 0.000 0.889 49 L HN 0.384 nan 8.230 nan 0.000 0.432 50 E N -1.356 118.915 120.200 0.118 0.000 2.204 50 E HA -0.228 4.110 4.350 -0.020 0.000 0.194 50 E C 1.939 178.566 176.600 0.045 0.000 0.989 50 E CA 1.070 57.551 56.400 0.134 0.000 0.824 50 E CB -0.048 29.726 29.700 0.124 0.000 0.756 50 E HN 0.494 nan 8.360 nan 0.000 0.477 51 Y N 1.071 121.299 120.300 -0.119 0.000 2.365 51 Y HA 0.006 4.544 4.550 -0.020 0.000 0.293 51 Y C 1.716 177.565 175.900 -0.086 0.000 1.119 51 Y CA 1.029 59.066 58.100 -0.104 0.000 1.203 51 Y CB 0.462 38.808 38.460 -0.190 0.000 1.026 51 Y HN -0.041 nan 8.280 nan 0.000 0.549 52 N N -1.173 117.547 118.700 0.033 0.000 2.294 52 N HA 0.155 4.883 4.740 -0.020 0.000 0.186 52 N C 1.151 176.716 175.510 0.093 0.000 1.107 52 N CA 0.845 53.931 53.050 0.060 0.000 0.884 52 N CB 0.552 39.032 38.487 -0.011 0.000 1.030 52 N HN 0.284 nan 8.380 nan 0.000 0.482 53 A N 0.193 123.077 122.820 0.106 0.000 2.343 53 A HA 0.293 4.601 4.320 -0.020 0.000 0.223 53 A C 0.422 178.115 177.584 0.181 0.000 1.214 53 A CA 0.097 52.267 52.037 0.222 0.000 0.900 53 A CB 0.481 19.707 19.000 0.377 0.000 0.942 53 A HN -0.029 nan 8.150 nan 0.000 0.507 54 I N -0.030 120.515 120.570 -0.042 0.000 2.354 54 I HA 0.558 4.716 4.170 -0.020 0.000 0.292 54 I C 1.072 177.166 176.117 -0.037 0.000 0.989 54 I CA 0.586 61.865 61.300 -0.034 0.000 1.188 54 I CB 0.648 38.474 38.000 -0.290 0.000 1.342 54 I HN 0.326 nan 8.210 nan 0.000 0.457 55 G N 4.073 112.847 108.800 -0.045 0.000 2.559 55 G HA2 -0.059 3.889 3.960 -0.020 0.000 0.202 55 G HA3 -0.059 3.889 3.960 -0.020 0.000 0.202 55 G C 0.329 175.096 174.900 -0.221 0.000 0.992 55 G CA -0.182 44.846 45.100 -0.119 0.000 0.764 55 G HN 0.907 nan 8.290 nan 0.000 0.525 56 G N -0.118 108.434 108.800 -0.413 0.000 2.583 56 G HA2 0.545 4.493 3.960 -0.020 0.000 0.280 56 G HA3 0.545 4.493 3.960 -0.020 0.000 0.280 56 G C 0.695 175.160 174.900 -0.725 0.000 1.376 56 G CA -0.025 44.817 45.100 -0.430 0.000 1.043 56 G HN 0.113 nan 8.290 nan 0.000 0.538 57 K N -1.608 118.524 120.400 -0.446 0.000 2.305 57 K HA 0.168 4.476 4.320 -0.020 0.000 0.199 57 K C -0.050 176.426 176.600 -0.206 0.000 1.047 57 K CA 0.198 56.313 56.287 -0.286 0.000 0.976 57 K CB -0.300 32.141 32.500 -0.099 0.000 0.765 57 K HN 0.561 nan 8.250 nan 0.000 0.474 58 Y N -1.307 118.993 120.300 -0.000 0.000 4.729 58 Y HA -0.343 4.196 4.550 -0.019 0.000 0.239 58 Y C 0.765 176.595 175.900 -0.117 0.000 1.043 58 Y CA 0.125 58.196 58.100 -0.048 0.000 2.045 58 Y CB -2.370 36.104 38.460 0.024 0.000 1.599 58 Y HN 0.150 nan 8.280 nan 0.000 0.655 59 N N 0.738 119.435 118.700 -0.004 0.000 2.166 59 N HA -0.105 4.623 4.740 -0.020 0.000 0.186 59 N C 1.784 177.231 175.510 -0.106 0.000 1.019 59 N CA 1.720 54.750 53.050 -0.033 0.000 0.856 59 N CB -0.189 38.222 38.487 -0.127 0.000 0.993 59 N HN 0.612 nan 8.380 nan 0.000 0.426 60 R N 0.029 120.425 120.500 -0.174 0.000 2.066 60 R HA 0.014 4.342 4.340 -0.020 0.000 0.232 60 R C 2.394 178.571 176.300 -0.206 0.000 1.131 60 R CA 1.312 57.276 56.100 -0.227 0.000 0.955 60 R CB -0.622 29.558 30.300 -0.201 0.000 0.851 60 R HN 0.203 nan 8.270 nan 0.000 0.432 61 G N 1.008 109.674 108.800 -0.224 0.000 2.422 61 G HA2 -0.212 3.736 3.960 -0.020 0.000 0.218 61 G HA3 -0.212 3.736 3.960 -0.020 0.000 0.218 61 G C 1.436 175.861 174.900 -0.792 0.000 1.146 61 G CA 0.419 45.276 45.100 -0.404 0.000 0.769 61 G HN 0.109 nan 8.290 nan 0.000 0.547 62 L N 0.525 121.272 121.223 -0.793 0.000 2.131 62 L HA -0.086 4.242 4.340 -0.020 0.000 0.210 62 L C 3.159 179.724 176.870 -0.509 0.000 1.092 62 L CA 1.398 55.807 54.840 -0.718 0.000 0.759 62 L CB -0.664 41.184 42.059 -0.352 0.000 0.903 62 L HN 0.168 nan 8.230 nan 0.000 0.435 63 T N -0.558 113.825 114.554 -0.285 0.000 2.759 63 T HA -0.172 4.166 4.350 -0.020 0.000 0.269 63 T C 2.001 176.557 174.700 -0.240 0.000 1.042 63 T CA 1.372 63.344 62.100 -0.214 0.000 1.140 63 T CB -0.217 68.599 68.868 -0.088 0.000 0.864 63 T HN 0.082 nan 8.240 nan 0.000 0.455 64 V N 1.108 120.885 119.914 -0.229 0.000 2.332 64 V HA -0.148 3.960 4.120 -0.020 0.000 0.248 64 V C 2.625 178.635 176.094 -0.140 0.000 1.055 64 V CA 1.404 63.607 62.300 -0.161 0.000 1.038 64 V CB -0.661 31.095 31.823 -0.112 0.000 0.651 64 V HN 0.333 nan 8.190 nan 0.000 0.450 65 V N -0.723 119.066 119.914 -0.207 0.000 2.453 65 V HA -0.157 3.951 4.120 -0.020 0.000 0.247 65 V C 2.348 178.383 176.094 -0.098 0.000 1.048 65 V CA 1.467 63.700 62.300 -0.112 0.000 1.049 65 V CB -0.103 31.674 31.823 -0.076 0.000 0.672 65 V HN 0.384 nan 8.190 nan 0.000 0.457 66 V N 0.419 120.178 119.914 -0.259 0.000 2.270 66 V HA -0.225 3.884 4.120 -0.020 0.000 0.245 66 V C 2.744 178.721 176.094 -0.195 0.000 1.043 66 V CA 2.091 64.213 62.300 -0.297 0.000 1.014 66 V CB -1.065 30.405 31.823 -0.588 0.000 0.645 66 V HN 0.541 nan 8.190 nan 0.000 0.447 67 A N -0.601 122.106 122.820 -0.188 0.000 1.978 67 A HA -0.261 4.047 4.320 -0.020 0.000 0.220 67 A C 2.105 179.623 177.584 -0.111 0.000 1.170 67 A CA 2.115 54.050 52.037 -0.169 0.000 0.636 67 A CB -0.740 18.147 19.000 -0.188 0.000 0.810 67 A HN 0.562 nan 8.150 nan 0.000 0.448 68 F N 0.786 120.619 119.950 -0.196 0.000 2.102 68 F HA -0.160 4.355 4.527 -0.020 0.000 0.298 68 F C 2.382 178.089 175.800 -0.155 0.000 1.105 68 F CA 1.777 59.674 58.000 -0.172 0.000 1.239 68 F CB -0.188 38.708 39.000 -0.172 0.000 0.991 68 F HN 0.075 nan 8.300 nan 0.000 0.474 69 R N 0.663 121.039 120.500 -0.207 0.000 2.127 69 R HA -0.160 4.168 4.340 -0.020 0.000 0.238 69 R C 1.881 178.018 176.300 -0.271 0.000 1.134 69 R CA 1.834 57.771 56.100 -0.273 0.000 0.975 69 R CB -0.786 29.439 30.300 -0.125 0.000 0.865 69 R HN 0.526 nan 8.270 nan 0.000 0.447 70 E N -0.077 119.989 120.200 -0.224 0.000 2.385 70 E HA 0.043 4.381 4.350 -0.020 0.000 0.194 70 E C 1.691 178.171 176.600 -0.201 0.000 1.013 70 E CA 0.272 56.559 56.400 -0.188 0.000 0.866 70 E CB 0.271 29.874 29.700 -0.162 0.000 0.832 70 E HN 0.252 nan 8.360 nan 0.000 0.500 71 L N 0.204 121.279 121.223 -0.247 0.000 2.575 71 L HA 0.164 4.492 4.340 -0.020 0.000 0.228 71 L C 0.460 177.187 176.870 -0.239 0.000 1.075 71 L CA -0.022 54.689 54.840 -0.214 0.000 0.867 71 L CB 0.926 42.872 42.059 -0.188 0.000 1.097 71 L HN -0.108 nan 8.230 nan 0.000 0.485 72 V N 0.859 120.544 119.914 -0.381 0.000 2.439 72 V HA 0.095 4.203 4.120 -0.020 0.000 0.282 72 V C 0.159 176.083 176.094 -0.282 0.000 1.039 72 V CA -0.704 61.362 62.300 -0.389 0.000 0.913 72 V CB 1.597 32.962 31.823 -0.763 0.000 0.983 72 V HN 0.165 nan 8.190 nan 0.000 0.460 73 E N 7.539 127.634 120.200 -0.175 0.000 2.694 73 E HA -0.044 4.294 4.350 -0.020 0.000 0.250 73 E C -1.798 174.718 176.600 -0.140 0.000 0.963 73 E CA -0.598 55.727 56.400 -0.125 0.000 0.949 73 E CB 0.898 30.553 29.700 -0.076 0.000 0.911 73 E HN 0.372 nan 8.360 nan 0.000 0.500 74 P HA -0.235 nan 4.420 nan 0.000 0.218 74 P C 0.551 177.802 177.300 -0.081 0.000 1.146 74 P CA 1.633 64.665 63.100 -0.114 0.000 0.820 74 P CB -0.005 31.644 31.700 -0.086 0.000 0.778 75 R N -0.142 120.321 120.500 -0.062 0.000 2.153 75 R HA 0.051 4.379 4.340 -0.020 0.000 0.218 75 R C 1.626 177.908 176.300 -0.031 0.000 1.072 75 R CA 1.036 57.113 56.100 -0.038 0.000 0.990 75 R CB -0.596 29.688 30.300 -0.028 0.000 0.889 75 R HN 0.101 nan 8.270 nan 0.000 0.452 76 K N 0.928 121.302 120.400 -0.044 0.000 2.444 76 K HA 0.049 4.358 4.320 -0.020 0.000 0.193 76 K C 0.385 176.982 176.600 -0.006 0.000 1.024 76 K CA 0.238 56.514 56.287 -0.018 0.000 1.077 76 K CB 0.455 32.945 32.500 -0.017 0.000 0.833 76 K HN 0.294 nan 8.250 nan 0.000 0.517 77 Q N 2.465 122.236 119.800 -0.047 0.000 2.938 77 Q HA -0.012 4.316 4.340 -0.020 0.000 0.343 77 Q C -0.439 175.570 176.000 0.014 0.000 1.185 77 Q CA -0.188 55.604 55.803 -0.019 0.000 0.939 77 Q CB -0.115 28.557 28.738 -0.111 0.000 1.480 77 Q HN 0.336 nan 8.270 nan 0.000 0.442 78 D N -0.684 119.735 120.400 0.031 0.000 2.349 78 D HA -0.050 4.578 4.640 -0.020 0.000 0.239 78 D C 0.775 177.073 176.300 -0.004 0.000 1.315 78 D CA 0.168 54.177 54.000 0.016 0.000 0.937 78 D CB 0.844 41.659 40.800 0.024 0.000 1.133 78 D HN 0.155 nan 8.370 nan 0.000 0.489 79 A N 0.081 122.896 122.820 -0.008 0.000 1.969 79 A HA -0.172 4.136 4.320 -0.020 0.000 0.218 79 A C 1.717 179.279 177.584 -0.036 0.000 1.169 79 A CA 1.535 53.556 52.037 -0.027 0.000 0.635 79 A CB -0.375 18.633 19.000 0.013 0.000 0.810 79 A HN 0.535 nan 8.150 nan 0.000 0.445 80 D N -0.552 119.849 120.400 0.001 0.000 2.137 80 D HA -0.086 4.542 4.640 -0.020 0.000 0.202 80 D C 2.439 178.745 176.300 0.010 0.000 0.970 80 D CA 1.695 55.710 54.000 0.024 0.000 0.837 80 D CB -0.171 40.649 40.800 0.033 0.000 0.981 80 D HN 0.518 nan 8.370 nan 0.000 0.475 81 S N -0.253 115.456 115.700 0.015 0.000 2.461 81 S HA -0.048 4.410 4.470 -0.020 0.000 0.228 81 S C 1.897 176.398 174.600 -0.165 0.000 1.005 81 S CA 0.174 58.394 58.200 0.032 0.000 0.942 81 S CB -0.137 63.172 63.200 0.182 0.000 0.776 81 S HN 0.172 nan 8.310 nan 0.000 0.514 82 L N 1.370 122.476 121.223 -0.194 0.000 2.072 82 L HA 0.155 4.483 4.340 -0.020 0.000 0.205 82 L C 2.647 179.077 176.870 -0.733 0.000 1.079 82 L CA 1.788 56.319 54.840 -0.515 0.000 0.752 82 L CB -0.796 40.948 42.059 -0.526 0.000 0.906 82 L HN 0.268 nan 8.230 nan 0.000 0.436 83 Q N -0.439 119.129 119.800 -0.387 0.000 2.170 83 Q HA -0.178 4.150 4.340 -0.020 0.000 0.203 83 Q C 2.306 178.278 176.000 -0.046 0.000 0.976 83 Q CA 1.701 57.439 55.803 -0.110 0.000 0.858 83 Q CB -0.030 28.811 28.738 0.173 0.000 0.907 83 Q HN 0.429 nan 8.270 nan 0.000 0.433 84 R N -0.946 119.512 120.500 -0.071 0.000 2.092 84 R HA -0.023 4.305 4.340 -0.020 0.000 0.231 84 R C 2.181 178.363 176.300 -0.198 0.000 1.119 84 R CA 0.992 57.066 56.100 -0.043 0.000 0.970 84 R CB -0.337 29.988 30.300 0.043 0.000 0.864 84 R HN 0.247 nan 8.270 nan 0.000 0.440 85 A N 0.757 123.280 122.820 -0.494 0.000 1.902 85 A HA -0.160 4.148 4.320 -0.020 0.000 0.217 85 A C 1.621 179.113 177.584 -0.153 0.000 1.181 85 A CA 0.900 52.577 52.037 -0.600 0.000 0.623 85 A CB -0.640 17.604 19.000 -1.261 0.000 0.818 85 A HN 0.369 nan 8.150 nan 0.000 0.443 86 W N 0.470 121.692 121.300 -0.131 0.000 2.388 86 W HA -0.055 4.592 4.660 -0.021 0.000 0.294 86 W C 2.492 179.179 176.519 0.279 0.000 1.212 86 W CA 1.480 58.883 57.345 0.097 0.000 1.271 86 W CB -1.534 27.777 29.460 -0.248 0.000 1.126 86 W HN 0.318 nan 8.180 nan 0.000 0.535 87 T N 0.700 115.427 114.554 0.288 0.000 2.737 87 T HA -0.142 4.196 4.350 -0.020 0.000 0.265 87 T C 2.037 176.822 174.700 0.141 0.000 1.038 87 T CA 1.835 63.988 62.100 0.087 0.000 1.144 87 T CB -0.611 67.966 68.868 -0.485 0.000 0.866 87 T HN -0.156 nan 8.240 nan 0.000 0.434 88 V N 1.459 121.431 119.914 0.096 0.000 2.343 88 V HA -0.110 3.998 4.120 -0.020 0.000 0.247 88 V C 2.843 179.074 176.094 0.227 0.000 1.051 88 V CA 1.878 64.261 62.300 0.137 0.000 1.036 88 V CB -1.463 30.423 31.823 0.106 0.000 0.654 88 V HN 0.597 nan 8.190 nan 0.000 0.451 89 G N -1.015 107.912 108.800 0.212 0.000 2.529 89 G HA2 -0.314 3.634 3.960 -0.020 0.000 0.219 89 G HA3 -0.314 3.634 3.960 -0.020 0.000 0.219 89 G C 1.347 176.434 174.900 0.311 0.000 1.177 89 G CA 1.010 46.223 45.100 0.188 0.000 0.773 89 G HN 0.595 nan 8.290 nan 0.000 0.573 90 W N 0.067 121.653 121.300 0.477 0.000 2.392 90 W HA -0.054 4.593 4.660 -0.021 0.000 0.279 90 W C 2.818 179.446 176.519 0.182 0.000 1.225 90 W CA 0.421 57.937 57.345 0.284 0.000 1.233 90 W CB -0.385 29.111 29.460 0.059 0.000 1.122 90 W HN 0.203 nan 8.180 nan 0.000 0.561 91 C N -1.069 118.419 119.300 0.314 0.000 2.429 91 C HA -0.181 4.267 4.460 -0.020 0.000 0.277 91 C C 2.625 177.830 174.990 0.358 0.000 1.262 91 C CA 1.028 60.125 59.018 0.132 0.000 1.733 91 C CB -1.288 26.305 27.740 -0.243 0.000 2.010 91 C HN 0.160 nan 8.230 nan 0.000 0.483 92 V N 0.821 121.012 119.914 0.461 0.000 2.407 92 V HA -0.167 3.941 4.120 -0.020 0.000 0.248 92 V C 2.504 178.801 176.094 0.338 0.000 1.055 92 V CA 1.768 64.318 62.300 0.416 0.000 1.049 92 V CB -0.649 31.296 31.823 0.203 0.000 0.662 92 V HN 0.523 nan 8.190 nan 0.000 0.455 93 E N 0.065 120.448 120.200 0.305 0.000 2.152 93 E HA -0.087 4.251 4.350 -0.020 0.000 0.192 93 E C 2.217 179.040 176.600 0.372 0.000 0.983 93 E CA 0.877 57.468 56.400 0.319 0.000 0.818 93 E CB -0.175 29.706 29.700 0.301 0.000 0.758 93 E HN 0.521 nan 8.360 nan 0.000 0.467 94 L N 0.296 121.740 121.223 0.367 0.000 2.093 94 L HA -0.166 4.162 4.340 -0.020 0.000 0.208 94 L C 2.500 179.505 176.870 0.225 0.000 1.085 94 L CA 0.381 55.382 54.840 0.269 0.000 0.755 94 L CB -0.314 41.850 42.059 0.174 0.000 0.904 94 L HN 0.137 nan 8.230 nan 0.000 0.435 95 L N 0.119 121.497 121.223 0.258 0.000 2.046 95 L HA -0.250 4.078 4.340 -0.020 0.000 0.208 95 L C 2.597 179.631 176.870 0.274 0.000 1.077 95 L CA 1.858 56.843 54.840 0.242 0.000 0.747 95 L CB -0.498 41.796 42.059 0.391 0.000 0.896 95 L HN 0.266 nan 8.230 nan 0.000 0.432 96 Q N -0.487 119.555 119.800 0.404 0.000 2.084 96 Q HA -0.135 4.193 4.340 -0.020 0.000 0.202 96 Q C 2.106 178.289 176.000 0.306 0.000 0.978 96 Q CA 2.050 58.125 55.803 0.452 0.000 0.844 96 Q CB -0.398 28.599 28.738 0.433 0.000 0.898 96 Q HN 0.527 nan 8.270 nan 0.000 0.426 97 A N -0.002 122.975 122.820 0.261 0.000 1.902 97 A HA -0.132 4.176 4.320 -0.020 0.000 0.217 97 A C 1.970 179.658 177.584 0.174 0.000 1.181 97 A CA 1.361 53.523 52.037 0.208 0.000 0.623 97 A CB -1.066 18.059 19.000 0.208 0.000 0.818 97 A HN 0.636 nan 8.150 nan 0.000 0.443 98 F N 0.007 119.951 119.950 -0.011 0.000 2.069 98 F HA -0.173 4.344 4.527 -0.018 0.000 0.298 98 F C 1.911 177.659 175.800 -0.087 0.000 1.113 98 F CA 1.695 59.625 58.000 -0.118 0.000 1.214 98 F CB -0.725 38.101 39.000 -0.290 0.000 0.978 98 F HN 0.219 nan 8.300 nan 0.000 0.474 99 F N 0.542 120.324 119.950 -0.281 0.000 2.186 99 F HA -0.171 4.344 4.527 -0.019 0.000 0.299 99 F C 2.218 177.902 175.800 -0.194 0.000 1.090 99 F CA 1.106 58.864 58.000 -0.404 0.000 1.307 99 F CB -0.652 38.183 39.000 -0.275 0.000 1.019 99 F HN 0.169 nan 8.300 nan 0.000 0.489 100 L N -1.448 119.855 121.223 0.134 0.000 2.072 100 L HA -0.051 4.277 4.340 -0.020 0.000 0.205 100 L C 1.973 178.906 176.870 0.105 0.000 1.079 100 L CA 1.271 56.188 54.840 0.129 0.000 0.752 100 L CB -1.600 40.556 42.059 0.162 0.000 0.906 100 L HN -0.102 nan 8.230 nan 0.000 0.436 101 V N 0.985 120.963 119.914 0.106 0.000 2.332 101 V HA -0.304 3.805 4.120 -0.020 0.000 0.248 101 V C 2.989 179.125 176.094 0.070 0.000 1.055 101 V CA 2.033 64.424 62.300 0.151 0.000 1.038 101 V CB -1.354 30.576 31.823 0.178 0.000 0.651 101 V HN 0.679 nan 8.190 nan 0.000 0.450 102 A N -0.570 122.227 122.820 -0.038 0.000 1.935 102 A HA -0.126 4.182 4.320 -0.020 0.000 0.214 102 A C 1.939 179.471 177.584 -0.088 0.000 1.178 102 A CA 1.400 53.383 52.037 -0.091 0.000 0.640 102 A CB -0.443 18.436 19.000 -0.202 0.000 0.825 102 A HN 0.506 nan 8.150 nan 0.000 0.447 103 D N 0.480 120.849 120.400 -0.052 0.000 2.178 103 D HA -0.092 4.536 4.640 -0.020 0.000 0.202 103 D C 1.141 177.422 176.300 -0.031 0.000 0.974 103 D CA 1.063 55.044 54.000 -0.032 0.000 0.841 103 D CB -0.262 40.539 40.800 0.002 0.000 0.953 103 D HN 0.341 nan 8.370 nan 0.000 0.478 104 D N 0.323 120.722 120.400 -0.000 0.000 2.097 104 D HA -0.069 4.559 4.640 -0.020 0.000 0.197 104 D C 2.320 178.511 176.300 -0.181 0.000 0.984 104 D CA 0.342 54.366 54.000 0.039 0.000 0.826 104 D CB -0.196 40.728 40.800 0.207 0.000 0.973 104 D HN 0.246 nan 8.370 nan 0.000 0.460 105 I N 0.775 121.037 120.570 -0.513 0.000 2.068 105 I HA -0.344 3.814 4.170 -0.020 0.000 0.238 105 I C 2.611 178.505 176.117 -0.372 0.000 1.046 105 I CA 1.258 62.063 61.300 -0.826 0.000 1.306 105 I CB -0.368 37.299 38.000 -0.555 0.000 1.023 105 I HN -0.018 nan 8.210 nan 0.000 0.399 106 M N -0.161 119.319 119.600 -0.200 0.000 2.202 106 M HA -0.216 4.252 4.480 -0.020 0.000 0.262 106 M C 1.136 177.392 176.300 -0.072 0.000 1.063 106 M CA 1.566 56.801 55.300 -0.109 0.000 1.097 106 M CB -0.489 32.070 32.600 -0.068 0.000 1.382 106 M HN 0.214 nan 8.290 nan 0.000 0.413 107 D N -0.279 120.085 120.400 -0.060 0.000 2.339 107 D HA 0.074 4.702 4.640 -0.020 0.000 0.217 107 D C 0.424 176.725 176.300 0.002 0.000 1.050 107 D CA 0.263 54.251 54.000 -0.020 0.000 0.856 107 D CB 0.174 40.973 40.800 -0.001 0.000 0.922 107 D HN 0.080 nan 8.370 nan 0.000 0.518 108 S N 0.016 115.715 115.700 -0.001 0.000 3.581 108 S HA -0.181 4.277 4.470 -0.020 0.000 0.354 108 S C 0.360 175.052 174.600 0.153 0.000 1.059 108 S CA 0.207 58.459 58.200 0.088 0.000 1.060 108 S CB -1.229 62.006 63.200 0.058 0.000 0.908 108 S HN 0.214 nan 8.310 nan 0.000 0.475 109 S N -0.055 115.750 115.700 0.176 0.000 2.589 109 S HA 0.391 4.849 4.470 -0.020 0.000 0.265 109 S C 1.552 176.261 174.600 0.182 0.000 1.342 109 S CA -0.365 57.930 58.200 0.158 0.000 1.005 109 S CB 0.750 64.038 63.200 0.147 0.000 0.909 109 S HN 0.432 nan 8.310 nan 0.000 0.555 110 L N 0.488 121.765 121.223 0.091 0.000 2.349 110 L HA 0.192 4.520 4.340 -0.020 0.000 0.200 110 L C 1.174 178.067 176.870 0.037 0.000 1.064 110 L CA 0.351 55.212 54.840 0.035 0.000 0.821 110 L CB -0.163 41.902 42.059 0.011 0.000 1.027 110 L HN 0.751 nan 8.230 nan 0.000 0.476 111 T N -1.624 112.964 114.554 0.058 0.000 2.906 111 T HA 0.714 5.052 4.350 -0.020 0.000 0.295 111 T C -0.817 173.933 174.700 0.083 0.000 1.075 111 T CA -0.762 61.377 62.100 0.066 0.000 1.005 111 T CB 2.974 71.864 68.868 0.038 0.000 1.136 111 T HN 0.052 nan 8.240 nan 0.000 0.498 112 R N 0.504 121.059 120.500 0.091 0.000 2.535 112 R HA 0.570 4.899 4.340 -0.020 0.000 0.274 112 R C -0.549 175.780 176.300 0.047 0.000 1.090 112 R CA -0.449 55.702 56.100 0.085 0.000 0.930 112 R CB 0.736 31.118 30.300 0.138 0.000 1.223 112 R HN 0.839 nan 8.270 nan 0.000 0.441 113 R N 3.248 123.759 120.500 0.019 0.000 3.416 113 R HA -0.205 4.123 4.340 -0.020 0.000 0.263 113 R C 0.550 176.831 176.300 -0.031 0.000 1.053 113 R CA 1.176 57.264 56.100 -0.019 0.000 0.705 113 R CB -1.816 28.459 30.300 -0.041 0.000 1.124 113 R HN 1.277 nan 8.270 nan 0.000 0.444 114 G N -0.595 108.199 108.800 -0.010 0.000 2.153 114 G HA2 -0.368 3.580 3.960 -0.020 0.000 0.252 114 G HA3 -0.368 3.580 3.960 -0.020 0.000 0.252 114 G C -0.024 174.870 174.900 -0.011 0.000 0.994 114 G CA 0.999 46.092 45.100 -0.012 0.000 0.698 114 G HN 0.620 nan 8.290 nan 0.000 0.521 115 Q N -1.113 118.687 119.800 -0.001 0.000 2.587 115 Q HA 0.736 5.064 4.340 -0.020 0.000 0.293 115 Q C 0.256 176.318 176.000 0.103 0.000 1.083 115 Q CA -1.378 54.446 55.803 0.035 0.000 0.792 115 Q CB 1.861 30.583 28.738 -0.026 0.000 1.484 115 Q HN 0.347 nan 8.270 nan 0.000 0.446 116 I N 1.202 121.856 120.570 0.140 0.000 2.710 116 I HA -0.001 4.157 4.170 -0.020 0.000 0.286 116 I C -0.273 175.981 176.117 0.228 0.000 1.181 116 I CA -0.450 60.924 61.300 0.123 0.000 1.430 116 I CB 0.444 38.481 38.000 0.061 0.000 1.367 116 I HN 0.772 nan 8.210 nan 0.000 0.577 117 C N 8.110 127.500 119.300 0.150 0.000 2.550 117 C HA -0.162 4.286 4.460 -0.020 0.000 0.406 117 C C 1.708 176.824 174.990 0.210 0.000 1.366 117 C CA -0.107 59.050 59.018 0.232 0.000 1.712 117 C CB -0.381 27.483 27.740 0.207 0.000 2.613 117 C HN 1.053 nan 8.230 nan 0.000 0.608 118 W N 2.741 124.129 121.300 0.146 0.000 2.305 118 W HA -0.250 4.398 4.660 -0.019 0.000 0.308 118 W C 2.041 178.514 176.519 -0.077 0.000 1.226 118 W CA 2.258 59.542 57.345 -0.102 0.000 1.253 118 W CB -0.404 29.065 29.460 0.014 0.000 1.146 118 W HN 1.007 nan 8.180 nan 0.000 0.507 119 Y N 0.534 120.785 120.300 -0.080 0.000 2.439 119 Y HA -0.022 4.516 4.550 -0.020 0.000 0.292 119 Y C 2.268 178.048 175.900 -0.200 0.000 1.130 119 Y CA 1.210 59.185 58.100 -0.208 0.000 1.254 119 Y CB -1.193 37.239 38.460 -0.046 0.000 1.000 119 Y HN -0.077 nan 8.280 nan 0.000 0.554 120 Q N 1.590 120.824 119.800 -0.944 0.000 2.436 120 Q HA 0.005 4.333 4.340 -0.020 0.000 0.209 120 Q C 0.037 175.796 176.000 -0.401 0.000 0.965 120 Q CA 0.594 55.967 55.803 -0.717 0.000 0.910 120 Q CB -0.029 28.354 28.738 -0.592 0.000 0.980 120 Q HN 0.558 nan 8.270 nan 0.000 0.491 121 K N 2.895 123.047 120.400 -0.414 0.000 2.436 121 K HA 0.091 4.399 4.320 -0.020 0.000 0.282 121 K C -2.291 174.114 176.600 -0.325 0.000 1.044 121 K CA -1.360 54.709 56.287 -0.364 0.000 1.028 121 K CB 0.119 32.302 32.500 -0.528 0.000 0.919 121 K HN -0.020 nan 8.250 nan 0.000 0.474 122 P HA -0.149 nan 4.420 nan 0.000 0.263 122 P C 0.767 177.949 177.300 -0.196 0.000 1.175 122 P CA 0.869 63.866 63.100 -0.172 0.000 0.761 122 P CB 0.478 32.108 31.700 -0.117 0.000 0.794 123 G N 0.876 109.575 108.800 -0.168 0.000 2.217 123 G HA2 -0.269 3.679 3.960 -0.020 0.000 0.246 123 G HA3 -0.269 3.679 3.960 -0.020 0.000 0.246 123 G C 0.597 175.368 174.900 -0.215 0.000 0.990 123 G CA 0.252 45.255 45.100 -0.161 0.000 0.627 123 G HN 0.424 nan 8.290 nan 0.000 0.522 124 V N 0.308 120.034 119.914 -0.313 0.000 2.988 124 V HA 0.631 4.739 4.120 -0.020 0.000 0.223 124 V C 2.604 178.570 176.094 -0.212 0.000 1.144 124 V CA 1.991 64.052 62.300 -0.397 0.000 1.242 124 V CB -0.804 30.497 31.823 -0.869 0.000 1.073 124 V HN 1.995 nan 8.190 nan 0.000 0.508 125 G N 0.561 109.261 108.800 -0.167 0.000 2.596 125 G HA2 -0.326 3.622 3.960 -0.020 0.000 0.295 125 G HA3 -0.326 3.622 3.960 -0.020 0.000 0.295 125 G C 0.664 175.593 174.900 0.049 0.000 1.240 125 G CA 0.688 45.785 45.100 -0.005 0.000 0.985 125 G HN 0.413 nan 8.290 nan 0.000 0.555 126 L N 1.178 122.424 121.223 0.039 0.000 2.478 126 L HA 0.072 4.400 4.340 -0.020 0.000 0.223 126 L C 2.257 179.150 176.870 0.039 0.000 1.140 126 L CA 0.975 55.837 54.840 0.035 0.000 0.842 126 L CB -0.434 41.637 42.059 0.021 0.000 0.953 126 L HN 0.431 nan 8.230 nan 0.000 0.452 127 D N 1.034 121.450 120.400 0.028 0.000 2.271 127 D HA -0.208 4.420 4.640 -0.020 0.000 0.207 127 D C 2.170 178.539 176.300 0.115 0.000 0.983 127 D CA 1.300 55.331 54.000 0.052 0.000 0.878 127 D CB 0.054 40.871 40.800 0.027 0.000 0.920 127 D HN 0.330 nan 8.370 nan 0.000 0.479 128 A N 0.183 123.076 122.820 0.122 0.000 2.125 128 A HA -0.118 4.190 4.320 -0.020 0.000 0.219 128 A C 2.227 179.939 177.584 0.213 0.000 1.156 128 A CA 0.534 52.728 52.037 0.263 0.000 0.671 128 A CB -0.574 18.595 19.000 0.281 0.000 0.794 128 A HN 0.241 nan 8.150 nan 0.000 0.459 129 I N -0.404 120.242 120.570 0.127 0.000 2.179 129 I HA -0.270 3.888 4.170 -0.020 0.000 0.242 129 I C 2.400 178.599 176.117 0.136 0.000 1.088 129 I CA 1.742 63.105 61.300 0.106 0.000 1.357 129 I CB -0.393 37.648 38.000 0.067 0.000 1.051 129 I HN 0.374 nan 8.210 nan 0.000 0.409 130 N N 0.811 119.587 118.700 0.127 0.000 2.188 130 N HA -0.188 4.540 4.740 -0.020 0.000 0.184 130 N C 1.470 177.066 175.510 0.144 0.000 1.018 130 N CA 1.316 54.438 53.050 0.121 0.000 0.858 130 N CB -0.047 38.498 38.487 0.096 0.000 0.989 130 N HN 0.203 nan 8.380 nan 0.000 0.426 131 D N -0.059 120.456 120.400 0.191 0.000 2.123 131 D HA -0.129 4.499 4.640 -0.020 0.000 0.196 131 D C 1.706 178.105 176.300 0.166 0.000 0.992 131 D CA 1.253 55.370 54.000 0.195 0.000 0.833 131 D CB -0.412 40.598 40.800 0.351 0.000 0.954 131 D HN 0.407 nan 8.370 nan 0.000 0.455 132 A N 1.235 124.182 122.820 0.212 0.000 1.898 132 A HA -0.174 4.135 4.320 -0.020 0.000 0.216 132 A C 2.000 179.819 177.584 0.392 0.000 1.181 132 A CA 1.185 53.389 52.037 0.277 0.000 0.620 132 A CB -0.375 18.757 19.000 0.220 0.000 0.819 132 A HN 0.103 nan 8.150 nan 0.000 0.442 133 N N 0.283 119.148 118.700 0.275 0.000 2.166 133 N HA -0.096 4.632 4.740 -0.020 0.000 0.186 133 N C 1.647 177.172 175.510 0.025 0.000 1.019 133 N CA 1.173 54.304 53.050 0.134 0.000 0.856 133 N CB -0.514 38.039 38.487 0.110 0.000 0.993 133 N HN 0.500 nan 8.380 nan 0.000 0.426 134 L N 0.659 121.917 121.223 0.059 0.000 2.042 134 L HA -0.143 4.185 4.340 -0.020 0.000 0.210 134 L C 2.198 179.072 176.870 0.007 0.000 1.076 134 L CA 0.861 55.718 54.840 0.027 0.000 0.749 134 L CB -0.383 41.700 42.059 0.039 0.000 0.893 134 L HN 0.145 nan 8.230 nan 0.000 0.432 135 L N -0.675 120.570 121.223 0.037 0.000 2.046 135 L HA -0.238 4.091 4.340 -0.020 0.000 0.208 135 L C 2.623 179.470 176.870 -0.038 0.000 1.077 135 L CA 1.296 56.156 54.840 0.034 0.000 0.747 135 L CB -0.531 41.595 42.059 0.111 0.000 0.896 135 L HN 0.321 nan 8.230 nan 0.000 0.432 136 E N 0.427 120.524 120.200 -0.172 0.000 2.058 136 E HA -0.285 4.053 4.350 -0.020 0.000 0.194 136 E C 2.215 178.740 176.600 -0.126 0.000 0.997 136 E CA 1.357 57.520 56.400 -0.394 0.000 0.801 136 E CB -0.028 29.035 29.700 -1.061 0.000 0.746 136 E HN 0.468 nan 8.360 nan 0.000 0.450 137 A N 0.489 123.269 122.820 -0.067 0.000 1.986 137 A HA -0.228 4.080 4.320 -0.020 0.000 0.220 137 A C 2.464 180.071 177.584 0.038 0.000 1.171 137 A CA 1.546 53.605 52.037 0.036 0.000 0.640 137 A CB -0.955 18.047 19.000 0.002 0.000 0.811 137 A HN 0.512 nan 8.150 nan 0.000 0.451 138 C N -0.780 118.505 119.300 -0.026 0.000 2.425 138 C HA -0.062 4.386 4.460 -0.020 0.000 0.277 138 C C 2.501 177.425 174.990 -0.110 0.000 1.280 138 C CA 0.698 59.687 59.018 -0.048 0.000 1.744 138 C CB -1.385 26.326 27.740 -0.048 0.000 1.989 138 C HN 0.653 nan 8.230 nan 0.000 0.491 139 I N 0.042 120.481 120.570 -0.218 0.000 2.091 139 I HA -0.343 3.815 4.170 -0.020 0.000 0.240 139 I C 2.197 178.000 176.117 -0.522 0.000 1.046 139 I CA 2.218 63.221 61.300 -0.496 0.000 1.306 139 I CB -0.620 36.871 38.000 -0.848 0.000 1.018 139 I HN 0.371 nan 8.210 nan 0.000 0.404 140 Y N 0.094 120.316 120.300 -0.130 0.000 2.395 140 Y HA -0.043 4.494 4.550 -0.022 0.000 0.293 140 Y C 2.671 178.564 175.900 -0.011 0.000 1.123 140 Y CA 0.586 58.637 58.100 -0.082 0.000 1.227 140 Y CB -0.429 37.985 38.460 -0.077 0.000 1.012 140 Y HN -0.010 nan 8.280 nan 0.000 0.552 141 R N 0.201 120.756 120.500 0.092 0.000 2.073 141 R HA -0.152 4.176 4.340 -0.020 0.000 0.234 141 R C 2.074 178.419 176.300 0.076 0.000 1.134 141 R CA 1.638 57.780 56.100 0.070 0.000 0.952 141 R CB -0.633 29.687 30.300 0.034 0.000 0.850 141 R HN 0.353 nan 8.270 nan 0.000 0.433 142 L N 0.590 121.837 121.223 0.039 0.000 2.046 142 L HA -0.187 4.141 4.340 -0.020 0.000 0.208 142 L C 2.399 179.357 176.870 0.147 0.000 1.077 142 L CA 1.163 56.063 54.840 0.099 0.000 0.747 142 L CB -0.462 41.588 42.059 -0.015 0.000 0.896 142 L HN 0.201 nan 8.230 nan 0.000 0.432 143 L N -0.134 121.125 121.223 0.061 0.000 2.042 143 L HA -0.255 4.073 4.340 -0.020 0.000 0.210 143 L C 2.715 179.775 176.870 0.317 0.000 1.076 143 L CA 1.432 56.379 54.840 0.179 0.000 0.749 143 L CB -0.526 41.603 42.059 0.116 0.000 0.893 143 L HN 0.282 nan 8.230 nan 0.000 0.432 144 K N 0.693 121.257 120.400 0.272 0.000 2.025 144 K HA -0.157 4.151 4.320 -0.020 0.000 0.207 144 K C 2.176 178.788 176.600 0.021 0.000 1.049 144 K CA 1.180 57.554 56.287 0.146 0.000 0.933 144 K CB -0.065 32.529 32.500 0.156 0.000 0.714 144 K HN 0.201 nan 8.250 nan 0.000 0.438 145 L N -0.282 120.985 121.223 0.074 0.000 2.083 145 L HA -0.197 4.131 4.340 -0.020 0.000 0.209 145 L C 1.823 178.633 176.870 -0.099 0.000 1.083 145 L CA 1.348 56.177 54.840 -0.017 0.000 0.752 145 L CB -0.241 41.823 42.059 0.009 0.000 0.899 145 L HN 0.270 nan 8.230 nan 0.000 0.433 146 Y N -3.036 117.256 120.300 -0.013 0.000 2.558 146 Y HA 0.061 4.602 4.550 -0.014 0.000 0.273 146 Y C 2.039 177.928 175.900 -0.019 0.000 1.100 146 Y CA 0.118 58.221 58.100 0.004 0.000 1.276 146 Y CB 0.261 38.753 38.460 0.055 0.000 1.196 146 Y HN 0.055 nan 8.280 nan 0.000 0.527 147 C N -0.271 119.093 119.300 0.107 0.000 3.491 147 C HA 0.167 4.615 4.460 -0.020 0.000 0.298 147 C C 2.158 176.960 174.990 -0.312 0.000 1.424 147 C CA -0.434 58.606 59.018 0.036 0.000 1.772 147 C CB -0.540 27.371 27.740 0.285 0.000 2.447 147 C HN 0.506 nan 8.230 nan 0.000 0.670 148 R N 1.952 122.102 120.500 -0.583 0.000 2.120 148 R HA -0.035 4.293 4.340 -0.020 0.000 0.234 148 R C 1.195 177.100 176.300 -0.658 0.000 1.123 148 R CA 1.529 56.910 56.100 -1.197 0.000 0.975 148 R CB -0.476 29.354 30.300 -0.783 0.000 0.866 148 R HN 0.341 nan 8.270 nan 0.000 0.446 149 E N 1.169 121.153 120.200 -0.360 0.000 2.489 149 E HA 0.046 4.384 4.350 -0.020 0.000 0.193 149 E C -0.159 176.316 176.600 -0.208 0.000 1.057 149 E CA 0.228 56.493 56.400 -0.224 0.000 0.866 149 E CB 0.113 29.721 29.700 -0.153 0.000 0.916 149 E HN 0.419 nan 8.360 nan 0.000 0.500 150 Q N 1.037 120.660 119.800 -0.295 0.000 2.230 150 Q HA 0.163 4.491 4.340 -0.020 0.000 0.248 150 Q C -1.519 174.248 176.000 -0.388 0.000 0.915 150 Q CA -2.000 53.541 55.803 -0.436 0.000 0.900 150 Q CB 0.897 29.110 28.738 -0.876 0.000 1.229 150 Q HN -0.086 nan 8.270 nan 0.000 0.439 151 P HA -0.156 nan 4.420 nan 0.000 0.221 151 P C 0.553 177.848 177.300 -0.008 0.000 1.145 151 P CA 1.537 64.585 63.100 -0.087 0.000 0.795 151 P CB 0.012 31.722 31.700 0.017 0.000 0.775 152 Y N -4.688 115.693 120.300 0.135 0.000 2.458 152 Y HA 0.257 4.798 4.550 -0.014 0.000 0.256 152 Y C 2.225 178.199 175.900 0.123 0.000 1.159 152 Y CA -1.580 56.590 58.100 0.116 0.000 1.261 152 Y CB -1.613 36.945 38.460 0.163 0.000 1.119 152 Y HN -0.247 nan 8.280 nan 0.000 0.524 153 Y N 1.601 121.884 120.300 -0.027 0.000 1.997 153 Y HA -0.367 4.176 4.550 -0.012 0.000 0.265 153 Y C 2.329 178.275 175.900 0.077 0.000 1.193 153 Y CA 2.083 60.207 58.100 0.041 0.000 1.106 153 Y CB -0.745 37.687 38.460 -0.045 0.000 0.940 153 Y HN 0.327 nan 8.280 nan 0.000 0.494 154 L N 0.113 121.294 121.223 -0.070 0.000 2.083 154 L HA -0.280 4.048 4.340 -0.020 0.000 0.209 154 L C 2.029 178.815 176.870 -0.141 0.000 1.083 154 L CA 1.831 56.566 54.840 -0.175 0.000 0.752 154 L CB -0.667 41.345 42.059 -0.078 0.000 0.899 154 L HN 0.356 nan 8.230 nan 0.000 0.433 155 N N 0.205 118.822 118.700 -0.137 0.000 2.061 155 N HA -0.239 4.490 4.740 -0.020 0.000 0.193 155 N C 1.858 177.204 175.510 -0.273 0.000 1.030 155 N CA 1.425 54.251 53.050 -0.373 0.000 0.856 155 N CB -0.412 37.721 38.487 -0.591 0.000 1.023 155 N HN 0.344 nan 8.380 nan 0.000 0.424 156 L N 0.456 121.671 121.223 -0.013 0.000 2.044 156 L HA -0.042 4.286 4.340 -0.020 0.000 0.205 156 L C 2.219 179.247 176.870 0.263 0.000 1.075 156 L CA 0.683 55.642 54.840 0.198 0.000 0.747 156 L CB -0.396 41.853 42.059 0.317 0.000 0.903 156 L HN 0.119 nan 8.230 nan 0.000 0.435 157 I N 0.057 120.676 120.570 0.081 0.000 2.113 157 I HA -0.364 3.795 4.170 -0.020 0.000 0.242 157 I C 2.494 178.729 176.117 0.196 0.000 1.064 157 I CA 1.676 63.051 61.300 0.124 0.000 1.320 157 I CB -0.374 37.549 38.000 -0.128 0.000 1.028 157 I HN 0.336 nan 8.210 nan 0.000 0.406 158 E N 0.316 120.552 120.200 0.061 0.000 2.110 158 E HA -0.255 4.083 4.350 -0.020 0.000 0.193 158 E C 2.104 178.776 176.600 0.121 0.000 0.988 158 E CA 1.107 57.539 56.400 0.055 0.000 0.804 158 E CB -0.164 29.521 29.700 -0.025 0.000 0.745 158 E HN 0.330 nan 8.360 nan 0.000 0.458 159 L N 0.140 121.442 121.223 0.132 0.000 2.017 159 L HA -0.139 4.189 4.340 -0.020 0.000 0.208 159 L C 1.958 178.929 176.870 0.168 0.000 1.073 159 L CA 1.661 56.596 54.840 0.158 0.000 0.745 159 L CB -0.465 41.682 42.059 0.147 0.000 0.894 159 L HN -0.009 nan 8.230 nan 0.000 0.432 160 F N -0.781 119.276 119.950 0.179 0.000 2.186 160 F HA -0.159 4.357 4.527 -0.018 0.000 0.299 160 F C 2.208 178.176 175.800 0.280 0.000 1.090 160 F CA 1.425 59.552 58.000 0.210 0.000 1.307 160 F CB -0.330 38.739 39.000 0.114 0.000 1.019 160 F HN 0.039 nan 8.300 nan 0.000 0.489 161 L N -0.783 120.700 121.223 0.432 0.000 2.131 161 L HA -0.168 4.160 4.340 -0.020 0.000 0.206 161 L C 2.430 179.451 176.870 0.251 0.000 1.087 161 L CA 1.085 56.105 54.840 0.300 0.000 0.767 161 L CB -0.548 41.594 42.059 0.139 0.000 0.917 161 L HN 0.107 nan 8.230 nan 0.000 0.441 162 Q N -0.215 119.711 119.800 0.209 0.000 2.123 162 Q HA -0.137 4.191 4.340 -0.020 0.000 0.199 162 Q C 2.176 178.304 176.000 0.213 0.000 0.966 162 Q CA 1.884 57.800 55.803 0.189 0.000 0.845 162 Q CB 0.011 28.821 28.738 0.120 0.000 0.907 162 Q HN 0.276 nan 8.270 nan 0.000 0.439 163 S N -0.014 115.821 115.700 0.225 0.000 2.356 163 S HA -0.162 4.296 4.470 -0.020 0.000 0.223 163 S C 2.027 176.821 174.600 0.324 0.000 1.032 163 S CA 1.276 59.630 58.200 0.257 0.000 1.005 163 S CB -0.443 62.906 63.200 0.247 0.000 0.867 163 S HN 0.493 nan 8.310 nan 0.000 0.449 164 S N 0.660 116.602 115.700 0.403 0.000 2.365 164 S HA -0.179 4.279 4.470 -0.020 0.000 0.225 164 S C 1.653 176.494 174.600 0.402 0.000 1.039 164 S CA 1.656 60.169 58.200 0.521 0.000 1.033 164 S CB -0.608 62.861 63.200 0.448 0.000 0.887 164 S HN 0.633 nan 8.310 nan 0.000 0.447 165 Y N 2.225 122.653 120.300 0.213 0.000 2.097 165 Y HA -0.221 4.317 4.550 -0.020 0.000 0.282 165 Y C 2.442 178.423 175.900 0.134 0.000 1.152 165 Y CA 1.806 59.995 58.100 0.147 0.000 1.136 165 Y CB -0.822 37.692 38.460 0.089 0.000 0.975 165 Y HN 0.236 nan 8.280 nan 0.000 0.498 166 Q N -0.750 119.052 119.800 0.003 0.000 2.112 166 Q HA -0.201 4.127 4.340 -0.020 0.000 0.206 166 Q C 2.154 178.185 176.000 0.052 0.000 0.987 166 Q CA 2.600 58.389 55.803 -0.024 0.000 0.858 166 Q CB -0.309 28.359 28.738 -0.117 0.000 0.905 166 Q HN 0.469 nan 8.270 nan 0.000 0.420 167 T N 0.536 115.119 114.554 0.049 0.000 2.777 167 T HA -0.140 4.198 4.350 -0.020 0.000 0.266 167 T C 1.397 176.001 174.700 -0.160 0.000 1.040 167 T CA 1.381 63.413 62.100 -0.115 0.000 1.141 167 T CB -0.129 68.425 68.868 -0.523 0.000 0.868 167 T HN 0.321 nan 8.240 nan 0.000 0.444 168 E N 0.358 120.524 120.200 -0.057 0.000 2.150 168 E HA -0.018 4.320 4.350 -0.020 0.000 0.193 168 E C 2.063 178.591 176.600 -0.120 0.000 0.985 168 E CA 0.515 56.901 56.400 -0.024 0.000 0.814 168 E CB -0.045 29.725 29.700 0.116 0.000 0.752 168 E HN 0.287 nan 8.360 nan 0.000 0.466 169 I N 0.571 120.983 120.570 -0.262 0.000 2.315 169 I HA -0.119 4.039 4.170 -0.020 0.000 0.248 169 I C 2.343 178.344 176.117 -0.194 0.000 1.117 169 I CA 1.278 62.389 61.300 -0.315 0.000 1.404 169 I CB -1.251 36.404 38.000 -0.576 0.000 1.071 169 I HN 0.146 nan 8.210 nan 0.000 0.419 170 G N -0.032 108.720 108.800 -0.080 0.000 2.402 170 G HA2 -0.234 3.714 3.960 -0.020 0.000 0.216 170 G HA3 -0.234 3.714 3.960 -0.020 0.000 0.216 170 G C 1.521 176.403 174.900 -0.030 0.000 1.162 170 G CA 0.202 45.308 45.100 0.011 0.000 0.777 170 G HN 0.418 nan 8.290 nan 0.000 0.539 171 Q N -0.089 119.675 119.800 -0.059 0.000 2.084 171 Q HA -0.106 4.223 4.340 -0.020 0.000 0.202 171 Q C 2.845 178.825 176.000 -0.034 0.000 0.978 171 Q CA 1.683 57.453 55.803 -0.054 0.000 0.844 171 Q CB -0.442 28.250 28.738 -0.078 0.000 0.898 171 Q HN 0.423 nan 8.270 nan 0.000 0.426 172 T N 1.837 116.365 114.554 -0.043 0.000 2.635 172 T HA -0.189 4.149 4.350 -0.020 0.000 0.267 172 T C 1.891 176.577 174.700 -0.024 0.000 1.040 172 T CA 1.161 63.241 62.100 -0.032 0.000 1.156 172 T CB -0.331 68.508 68.868 -0.049 0.000 0.863 172 T HN 0.197 nan 8.240 nan 0.000 0.430 173 L N 0.559 121.758 121.223 -0.039 0.000 2.083 173 L HA -0.133 4.195 4.340 -0.020 0.000 0.209 173 L C 2.628 179.508 176.870 0.017 0.000 1.083 173 L CA 1.274 56.104 54.840 -0.017 0.000 0.752 173 L CB -0.501 41.538 42.059 -0.034 0.000 0.899 173 L HN 0.210 nan 8.230 nan 0.000 0.433 174 D N 0.203 120.609 120.400 0.010 0.000 2.092 174 D HA -0.176 4.452 4.640 -0.020 0.000 0.193 174 D C 2.280 178.607 176.300 0.045 0.000 0.994 174 D CA 1.381 55.397 54.000 0.027 0.000 0.828 174 D CB -0.063 40.742 40.800 0.007 0.000 0.963 174 D HN 0.173 nan 8.370 nan 0.000 0.450 175 L N -0.121 121.119 121.223 0.028 0.000 2.093 175 L HA -0.108 4.220 4.340 -0.020 0.000 0.208 175 L C 2.610 179.509 176.870 0.049 0.000 1.085 175 L CA 0.534 55.394 54.840 0.034 0.000 0.755 175 L CB -0.326 41.743 42.059 0.016 0.000 0.904 175 L HN 0.093 nan 8.230 nan 0.000 0.435 176 L N -0.813 120.436 121.223 0.043 0.000 2.201 176 L HA -0.140 4.188 4.340 -0.020 0.000 0.212 176 L C 2.294 179.210 176.870 0.078 0.000 1.105 176 L CA 1.098 55.967 54.840 0.048 0.000 0.775 176 L CB -0.588 41.490 42.059 0.032 0.000 0.913 176 L HN 0.259 nan 8.230 nan 0.000 0.440 177 T N -0.842 113.779 114.554 0.111 0.000 3.067 177 T HA 0.150 4.488 4.350 -0.020 0.000 0.257 177 T C 0.942 175.809 174.700 0.278 0.000 1.105 177 T CA 0.758 62.970 62.100 0.186 0.000 1.104 177 T CB 0.123 69.118 68.868 0.211 0.000 0.925 177 T HN 0.290 nan 8.240 nan 0.000 0.498 178 A N 2.947 125.891 122.820 0.206 0.000 3.218 178 A HA 0.480 4.789 4.320 -0.020 0.000 0.321 178 A C -2.696 174.967 177.584 0.132 0.000 1.012 178 A CA -1.497 50.677 52.037 0.228 0.000 0.948 178 A CB 0.279 19.390 19.000 0.185 0.000 1.050 178 A HN 0.119 nan 8.150 nan 0.000 0.492 179 P HA 0.116 nan 4.420 nan 0.000 0.271 179 P C -0.516 176.816 177.300 0.053 0.000 1.220 179 P CA 0.207 63.343 63.100 0.060 0.000 0.768 179 P CB 0.755 32.481 31.700 0.043 0.000 0.848 180 Q N 1.525 121.346 119.800 0.035 0.000 2.373 180 Q HA 0.314 4.642 4.340 -0.020 0.000 0.255 180 Q C 1.649 177.659 176.000 0.017 0.000 0.980 180 Q CA 0.997 56.815 55.803 0.024 0.000 0.882 180 Q CB 0.123 28.868 28.738 0.012 0.000 1.249 180 Q HN 0.870 nan 8.270 nan 0.000 0.438 181 G N 2.107 110.914 108.800 0.011 0.000 2.189 181 G HA2 -0.300 3.648 3.960 -0.020 0.000 0.267 181 G HA3 -0.300 3.648 3.960 -0.020 0.000 0.267 181 G C 0.275 175.180 174.900 0.008 0.000 0.975 181 G CA 0.529 45.632 45.100 0.005 0.000 0.644 181 G HN 0.549 nan 8.290 nan 0.000 0.537 182 N N -0.411 118.299 118.700 0.016 0.000 2.361 182 N HA 0.549 5.277 4.740 -0.020 0.000 0.302 182 N C 0.148 175.666 175.510 0.012 0.000 1.074 182 N CA -0.431 52.625 53.050 0.011 0.000 0.850 182 N CB 1.834 40.326 38.487 0.009 0.000 1.228 182 N HN 0.114 nan 8.380 nan 0.000 0.491 183 V N 2.738 122.650 119.914 -0.003 0.000 2.572 183 V HA 0.205 4.313 4.120 -0.020 0.000 0.291 183 V C -0.412 175.644 176.094 -0.063 0.000 1.039 183 V CA 0.456 62.744 62.300 -0.021 0.000 1.055 183 V CB 0.682 32.492 31.823 -0.023 0.000 0.969 183 V HN 0.671 nan 8.190 nan 0.000 0.482 184 D N 3.589 123.902 120.400 -0.145 0.000 2.349 184 D HA 0.184 4.812 4.640 -0.020 0.000 0.224 184 D C 0.296 176.238 176.300 -0.597 0.000 1.323 184 D CA -0.380 53.470 54.000 -0.250 0.000 0.917 184 D CB 0.957 41.657 40.800 -0.166 0.000 1.524 184 D HN 0.292 nan 8.370 nan 0.000 0.505 185 L N 1.018 121.948 121.223 -0.488 0.000 2.395 185 L HA 0.052 4.380 4.340 -0.020 0.000 0.218 185 L C 2.359 179.022 176.870 -0.345 0.000 1.130 185 L CA 0.282 54.765 54.840 -0.595 0.000 0.826 185 L CB 0.027 41.909 42.059 -0.295 0.000 0.941 185 L HN 0.290 nan 8.230 nan 0.000 0.451 186 V N 0.510 120.311 119.914 -0.189 0.000 2.720 186 V HA -0.211 3.897 4.120 -0.020 0.000 0.256 186 V C 2.530 178.578 176.094 -0.077 0.000 1.082 186 V CA 1.585 63.840 62.300 -0.076 0.000 1.101 186 V CB -0.442 31.358 31.823 -0.038 0.000 0.693 186 V HN 0.452 nan 8.190 nan 0.000 0.479 187 R N -0.714 119.680 120.500 -0.178 0.000 2.193 187 R HA 0.049 4.377 4.340 -0.020 0.000 0.213 187 R C 0.784 177.203 176.300 0.197 0.000 1.055 187 R CA 0.596 56.683 56.100 -0.022 0.000 0.995 187 R CB -0.183 30.097 30.300 -0.033 0.000 0.893 187 R HN 0.495 nan 8.270 nan 0.000 0.459 188 F N 2.609 122.577 119.950 0.031 0.000 2.626 188 F HA 0.074 4.589 4.527 -0.020 0.000 0.353 188 F C 0.899 176.707 175.800 0.014 0.000 1.230 188 F CA -0.719 57.295 58.000 0.022 0.000 1.298 188 F CB 0.074 39.054 39.000 -0.033 0.000 1.670 188 F HN -0.027 nan 8.300 nan 0.000 0.633 189 T N -3.231 111.454 114.554 0.218 0.000 2.944 189 T HA 0.188 4.526 4.350 -0.020 0.000 0.284 189 T C 0.963 175.747 174.700 0.139 0.000 1.010 189 T CA -0.745 61.435 62.100 0.133 0.000 1.025 189 T CB 2.238 71.169 68.868 0.104 0.000 1.079 189 T HN 0.488 nan 8.240 nan 0.000 0.516 190 E N 0.376 120.635 120.200 0.097 0.000 2.077 190 E HA -0.148 4.190 4.350 -0.020 0.000 0.193 190 E C 1.980 178.685 176.600 0.175 0.000 0.989 190 E CA 1.010 57.485 56.400 0.125 0.000 0.800 190 E CB -0.011 29.734 29.700 0.075 0.000 0.746 190 E HN 0.742 nan 8.360 nan 0.000 0.452 191 K N 0.398 120.876 120.400 0.129 0.000 2.032 191 K HA -0.225 4.083 4.320 -0.020 0.000 0.209 191 K C 2.300 178.978 176.600 0.131 0.000 1.048 191 K CA 1.468 57.826 56.287 0.119 0.000 0.927 191 K CB -0.049 32.505 32.500 0.090 0.000 0.712 191 K HN -0.127 nan 8.250 nan 0.000 0.441 192 R N -0.062 120.521 120.500 0.139 0.000 2.073 192 R HA -0.189 4.139 4.340 -0.020 0.000 0.234 192 R C 2.118 178.507 176.300 0.149 0.000 1.134 192 R CA 1.853 58.035 56.100 0.137 0.000 0.952 192 R CB -1.113 29.280 30.300 0.155 0.000 0.850 192 R HN 0.380 nan 8.270 nan 0.000 0.433 193 Y N 1.117 121.466 120.300 0.080 0.000 2.128 193 Y HA -0.221 4.317 4.550 -0.020 0.000 0.284 193 Y C 1.747 177.701 175.900 0.091 0.000 1.154 193 Y CA 2.224 60.368 58.100 0.074 0.000 1.149 193 Y CB -0.111 38.391 38.460 0.071 0.000 0.976 193 Y HN 0.058 nan 8.280 nan 0.000 0.505 194 K N -0.454 120.023 120.400 0.128 0.000 2.057 194 K HA -0.145 4.163 4.320 -0.020 0.000 0.207 194 K C 2.247 178.849 176.600 0.003 0.000 1.049 194 K CA 1.587 57.905 56.287 0.052 0.000 0.931 194 K CB -0.234 32.350 32.500 0.140 0.000 0.714 194 K HN 0.241 nan 8.250 nan 0.000 0.440 195 S N 1.369 117.107 115.700 0.064 0.000 2.356 195 S HA -0.120 4.338 4.470 -0.020 0.000 0.223 195 S C 1.988 176.675 174.600 0.144 0.000 1.032 195 S CA 1.097 59.382 58.200 0.142 0.000 1.005 195 S CB -0.285 62.996 63.200 0.134 0.000 0.867 195 S HN 0.191 nan 8.310 nan 0.000 0.449 196 I N 1.808 122.388 120.570 0.017 0.000 2.087 196 I HA -0.239 3.919 4.170 -0.020 0.000 0.240 196 I C 2.506 178.602 176.117 -0.035 0.000 1.054 196 I CA 1.692 62.980 61.300 -0.020 0.000 1.311 196 I CB -0.714 37.229 38.000 -0.094 0.000 1.024 196 I HN 0.279 nan 8.210 nan 0.000 0.402 197 V N -1.295 118.497 119.914 -0.203 0.000 2.548 197 V HA -0.204 3.904 4.120 -0.020 0.000 0.249 197 V C 2.445 178.504 176.094 -0.059 0.000 1.055 197 V CA 1.622 63.816 62.300 -0.177 0.000 1.065 197 V CB -0.919 30.690 31.823 -0.357 0.000 0.681 197 V HN 0.387 nan 8.190 nan 0.000 0.462 198 K N -0.371 119.987 120.400 -0.070 0.000 2.034 198 K HA -0.240 4.068 4.320 -0.020 0.000 0.214 198 K C 2.124 178.656 176.600 -0.114 0.000 1.051 198 K CA 2.622 58.808 56.287 -0.168 0.000 0.931 198 K CB -0.464 31.930 32.500 -0.178 0.000 0.715 198 K HN 0.597 nan 8.250 nan 0.000 0.446 199 Y N 0.551 120.929 120.300 0.131 0.000 2.243 199 Y HA -0.098 4.440 4.550 -0.020 0.000 0.293 199 Y C 2.304 178.312 175.900 0.180 0.000 1.124 199 Y CA 1.718 59.978 58.100 0.268 0.000 1.159 199 Y CB 0.009 38.544 38.460 0.126 0.000 1.008 199 Y HN 0.177 nan 8.280 nan 0.000 0.527 200 K N -1.539 118.990 120.400 0.215 0.000 2.296 200 K HA 0.016 4.324 4.320 -0.020 0.000 0.200 200 K C 1.023 177.734 176.600 0.185 0.000 1.048 200 K CA 1.845 58.190 56.287 0.095 0.000 0.966 200 K CB -0.050 32.462 32.500 0.020 0.000 0.754 200 K HN 0.074 nan 8.250 nan 0.000 0.466 201 T N -0.643 114.048 114.554 0.228 0.000 3.250 201 T HA 0.267 4.605 4.350 -0.020 0.000 0.265 201 T C 1.767 176.595 174.700 0.212 0.000 0.973 201 T CA 0.223 62.498 62.100 0.291 0.000 1.040 201 T CB 0.154 69.161 68.868 0.232 0.000 1.167 201 T HN 0.266 nan 8.240 nan 0.000 0.471 202 A N 0.921 123.803 122.820 0.103 0.000 1.898 202 A HA 0.090 4.398 4.320 -0.020 0.000 0.216 202 A C 1.855 179.468 177.584 0.049 0.000 1.181 202 A CA 1.402 53.448 52.037 0.014 0.000 0.620 202 A CB -1.008 17.851 19.000 -0.236 0.000 0.819 202 A HN 0.449 nan 8.150 nan 0.000 0.442 203 F N -1.055 118.973 119.950 0.130 0.000 2.075 203 F HA -0.190 4.326 4.527 -0.020 0.000 0.297 203 F C 2.419 178.365 175.800 0.244 0.000 1.113 203 F CA 1.956 60.064 58.000 0.179 0.000 1.218 203 F CB -0.655 38.418 39.000 0.121 0.000 0.984 203 F HN 0.538 nan 8.300 nan 0.000 0.472 204 Y N -1.762 118.711 120.300 0.288 0.000 2.420 204 Y HA 0.110 4.647 4.550 -0.020 0.000 0.292 204 Y C 2.045 177.982 175.900 0.062 0.000 1.119 204 Y CA 0.917 59.126 58.100 0.181 0.000 1.229 204 Y CB -0.832 37.752 38.460 0.206 0.000 1.026 204 Y HN -0.132 nan 8.280 nan 0.000 0.554 205 S N -0.350 114.938 115.700 -0.686 0.000 2.458 205 S HA 0.134 4.592 4.470 -0.020 0.000 0.223 205 S C 0.891 174.953 174.600 -0.896 0.000 1.019 205 S CA 0.982 58.609 58.200 -0.955 0.000 0.937 205 S CB -0.196 62.436 63.200 -0.946 0.000 0.788 205 S HN 0.518 nan 8.310 nan 0.000 0.511 206 F N -1.865 117.959 119.950 -0.211 0.000 2.421 206 F HA 0.312 4.827 4.527 -0.019 0.000 0.270 206 F C 1.737 177.535 175.800 -0.004 0.000 0.894 206 F CA -0.440 57.492 58.000 -0.114 0.000 1.128 206 F CB -0.587 38.356 39.000 -0.095 0.000 1.011 206 F HN 0.046 nan 8.300 nan 0.000 0.788 207 Y N 1.398 121.782 120.300 0.140 0.000 2.145 207 Y HA -0.217 4.321 4.550 -0.020 0.000 0.286 207 Y C 2.303 178.255 175.900 0.087 0.000 1.145 207 Y CA 1.665 59.843 58.100 0.129 0.000 1.148 207 Y CB -0.631 37.943 38.460 0.190 0.000 0.981 207 Y HN 0.077 nan 8.280 nan 0.000 0.507 208 L N 1.711 122.923 121.223 -0.020 0.000 1.970 208 L HA -0.110 4.218 4.340 -0.020 0.000 0.212 208 L C -0.725 175.985 176.870 -0.267 0.000 1.071 208 L CA 2.313 57.049 54.840 -0.173 0.000 0.751 208 L CB -1.966 40.047 42.059 -0.077 0.000 0.889 208 L HN 0.130 nan 8.230 nan 0.000 0.432 209 P HA -0.150 nan 4.420 nan 0.000 0.217 209 P C 2.097 179.282 177.300 -0.192 0.000 1.150 209 P CA 1.486 64.473 63.100 -0.188 0.000 0.832 209 P CB -0.154 31.431 31.700 -0.192 0.000 0.787 210 I N 0.611 121.054 120.570 -0.212 0.000 2.163 210 I HA -0.155 4.003 4.170 -0.020 0.000 0.240 210 I C 2.586 178.531 176.117 -0.286 0.000 1.081 210 I CA 1.440 62.604 61.300 -0.227 0.000 1.353 210 I CB -1.972 35.920 38.000 -0.180 0.000 1.054 210 I HN -0.077 nan 8.210 nan 0.000 0.407 211 A N 1.018 123.576 122.820 -0.437 0.000 1.958 211 A HA -0.244 4.064 4.320 -0.020 0.000 0.221 211 A C 2.557 180.043 177.584 -0.163 0.000 1.178 211 A CA 2.478 54.259 52.037 -0.427 0.000 0.642 211 A CB -0.870 17.647 19.000 -0.806 0.000 0.816 211 A HN 0.464 nan 8.150 nan 0.000 0.453 212 A N -0.294 122.460 122.820 -0.110 0.000 1.858 212 A HA 0.151 4.459 4.320 -0.020 0.000 0.216 212 A C 2.569 180.147 177.584 -0.010 0.000 1.190 212 A CA 2.307 54.363 52.037 0.031 0.000 0.617 212 A CB -1.193 17.802 19.000 -0.007 0.000 0.827 212 A HN 1.179 nan 8.150 nan 0.000 0.443 213 A N -0.426 122.352 122.820 -0.071 0.000 1.883 213 A HA -0.186 4.122 4.320 -0.020 0.000 0.217 213 A C 2.289 179.833 177.584 -0.066 0.000 1.186 213 A CA 2.024 54.035 52.037 -0.044 0.000 0.624 213 A CB -0.651 18.313 19.000 -0.060 0.000 0.822 213 A HN 0.559 nan 8.150 nan 0.000 0.444 214 M N -1.975 117.534 119.600 -0.152 0.000 2.082 214 M HA -0.239 4.230 4.480 -0.020 0.000 0.258 214 M C 2.271 178.524 176.300 -0.078 0.000 1.071 214 M CA 2.167 57.347 55.300 -0.200 0.000 1.103 214 M CB -0.816 31.520 32.600 -0.439 0.000 1.307 214 M HN 0.566 nan 8.290 nan 0.000 0.409 215 Y N -0.023 120.312 120.300 0.058 0.000 2.165 215 Y HA -0.234 4.305 4.550 -0.019 0.000 0.286 215 Y C 2.551 178.378 175.900 -0.122 0.000 1.155 215 Y CA 1.114 59.250 58.100 0.059 0.000 1.164 215 Y CB -0.331 38.173 38.460 0.073 0.000 0.978 215 Y HN 0.226 nan 8.280 nan 0.000 0.513 216 M N -0.955 118.523 119.600 -0.204 0.000 2.279 216 M HA -0.171 4.297 4.480 -0.020 0.000 0.264 216 M C 1.988 178.252 176.300 -0.060 0.000 1.062 216 M CA 1.437 56.393 55.300 -0.573 0.000 1.099 216 M CB -0.190 32.165 32.600 -0.409 0.000 1.394 216 M HN 0.282 nan 8.290 nan 0.000 0.426 217 A N -0.609 122.227 122.820 0.027 0.000 2.308 217 A HA 0.449 4.757 4.320 -0.020 0.000 0.217 217 A C 1.555 179.184 177.584 0.074 0.000 1.216 217 A CA 0.624 52.686 52.037 0.042 0.000 0.864 217 A CB -0.457 18.518 19.000 -0.040 0.000 0.902 217 A HN 0.613 nan 8.150 nan 0.000 0.499 218 G N -0.581 108.302 108.800 0.138 0.000 2.157 218 G HA2 -0.226 3.722 3.960 -0.020 0.000 0.248 218 G HA3 -0.226 3.722 3.960 -0.020 0.000 0.248 218 G C 0.090 175.078 174.900 0.147 0.000 0.979 218 G CA 0.238 45.443 45.100 0.175 0.000 0.650 218 G HN 0.508 nan 8.290 nan 0.000 0.529 219 I N 2.283 122.912 120.570 0.098 0.000 2.278 219 I HA 0.325 4.483 4.170 -0.020 0.000 0.296 219 I C 0.746 176.959 176.117 0.160 0.000 1.121 219 I CA 0.098 61.436 61.300 0.063 0.000 1.267 219 I CB 0.821 38.786 38.000 -0.057 0.000 1.447 219 I HN 0.227 nan 8.210 nan 0.000 0.509 220 D N 2.999 123.551 120.400 0.254 0.000 2.469 220 D HA 0.098 4.726 4.640 -0.020 0.000 0.213 220 D C 0.878 177.372 176.300 0.323 0.000 1.135 220 D CA -0.244 53.988 54.000 0.387 0.000 0.834 220 D CB 0.150 41.205 40.800 0.424 0.000 1.009 220 D HN 0.361 nan 8.370 nan 0.000 0.507 221 G N 1.446 110.398 108.800 0.252 0.000 2.380 221 G HA2 0.172 4.120 3.960 -0.020 0.000 0.242 221 G HA3 0.172 4.120 3.960 -0.020 0.000 0.242 221 G C 0.811 175.858 174.900 0.245 0.000 1.298 221 G CA -0.014 45.204 45.100 0.198 0.000 0.878 221 G HN 0.334 nan 8.290 nan 0.000 0.542 222 E N 1.426 121.732 120.200 0.176 0.000 2.208 222 E HA -0.115 4.223 4.350 -0.020 0.000 0.193 222 E C 1.939 178.631 176.600 0.153 0.000 0.988 222 E CA 1.013 57.512 56.400 0.166 0.000 0.828 222 E CB 0.026 29.794 29.700 0.112 0.000 0.763 222 E HN 0.409 nan 8.360 nan 0.000 0.478 223 K N 1.074 121.548 120.400 0.122 0.000 2.103 223 K HA -0.070 4.238 4.320 -0.020 0.000 0.204 223 K C 1.860 178.518 176.600 0.097 0.000 1.052 223 K CA 1.512 57.856 56.287 0.096 0.000 0.945 223 K CB 0.099 32.646 32.500 0.077 0.000 0.722 223 K HN 0.228 nan 8.250 nan 0.000 0.443 224 E N -0.849 119.410 120.200 0.099 0.000 2.072 224 E HA -0.165 4.173 4.350 -0.020 0.000 0.191 224 E C 1.936 178.549 176.600 0.022 0.000 0.985 224 E CA 0.914 57.342 56.400 0.047 0.000 0.801 224 E CB -0.086 29.615 29.700 0.003 0.000 0.750 224 E HN 0.449 nan 8.360 nan 0.000 0.452 225 H N -0.156 118.958 119.070 0.073 0.000 2.389 225 H HA -0.035 4.509 4.556 -0.020 0.000 0.299 225 H C 2.158 177.559 175.328 0.122 0.000 1.081 225 H CA 1.196 57.328 56.048 0.141 0.000 1.345 225 H CB 0.028 29.892 29.762 0.170 0.000 1.393 225 H HN 0.175 nan 8.280 nan 0.000 0.520 226 A N 1.763 124.680 122.820 0.162 0.000 1.883 226 A HA -0.219 4.089 4.320 -0.020 0.000 0.217 226 A C 2.255 179.808 177.584 -0.051 0.000 1.186 226 A CA 1.782 53.841 52.037 0.037 0.000 0.624 226 A CB -0.359 18.659 19.000 0.031 0.000 0.822 226 A HN 0.387 nan 8.150 nan 0.000 0.444 227 N N 0.406 119.090 118.700 -0.026 0.000 2.120 227 N HA -0.099 4.629 4.740 -0.020 0.000 0.188 227 N C 1.882 177.320 175.510 -0.121 0.000 1.024 227 N CA 1.589 54.581 53.050 -0.097 0.000 0.852 227 N CB -0.665 37.864 38.487 0.070 0.000 1.003 227 N HN 0.483 nan 8.380 nan 0.000 0.424 228 A N 1.308 124.145 122.820 0.029 0.000 1.877 228 A HA -0.169 4.139 4.320 -0.020 0.000 0.216 228 A C 2.171 179.821 177.584 0.111 0.000 1.186 228 A CA 1.559 53.686 52.037 0.151 0.000 0.620 228 A CB -0.561 18.584 19.000 0.242 0.000 0.822 228 A HN 0.266 nan 8.150 nan 0.000 0.443 229 K N -0.453 120.010 120.400 0.105 0.000 2.103 229 K HA -0.224 4.084 4.320 -0.020 0.000 0.207 229 K C 2.089 178.596 176.600 -0.155 0.000 1.048 229 K CA 1.897 58.178 56.287 -0.010 0.000 0.930 229 K CB -0.118 32.266 32.500 -0.194 0.000 0.716 229 K HN 0.373 nan 8.250 nan 0.000 0.444 230 K N 0.618 120.856 120.400 -0.271 0.000 2.148 230 K HA -0.047 4.261 4.320 -0.020 0.000 0.204 230 K C 1.731 178.129 176.600 -0.337 0.000 1.050 230 K CA 1.103 57.147 56.287 -0.406 0.000 0.942 230 K CB 0.073 32.076 32.500 -0.828 0.000 0.724 230 K HN 0.151 nan 8.250 nan 0.000 0.446 231 I N -0.047 120.331 120.570 -0.320 0.000 2.296 231 I HA -0.182 3.976 4.170 -0.020 0.000 0.242 231 I C 1.831 177.853 176.117 -0.157 0.000 1.087 231 I CA 0.696 61.824 61.300 -0.286 0.000 1.393 231 I CB -0.149 37.551 38.000 -0.500 0.000 1.093 231 I HN 0.056 nan 8.210 nan 0.000 0.421 232 L N 0.443 121.641 121.223 -0.042 0.000 2.131 232 L HA -0.200 4.128 4.340 -0.020 0.000 0.210 232 L C 2.452 179.270 176.870 -0.086 0.000 1.092 232 L CA 1.180 56.055 54.840 0.058 0.000 0.759 232 L CB -0.475 41.737 42.059 0.255 0.000 0.903 232 L HN 0.289 nan 8.230 nan 0.000 0.435 233 L N -0.903 120.228 121.223 -0.153 0.000 2.156 233 L HA -0.104 4.225 4.340 -0.020 0.000 0.208 233 L C 2.693 179.441 176.870 -0.202 0.000 1.095 233 L CA 0.764 55.452 54.840 -0.252 0.000 0.770 233 L CB -0.410 41.438 42.059 -0.352 0.000 0.914 233 L HN 0.282 nan 8.230 nan 0.000 0.439 234 E N 0.115 120.227 120.200 -0.146 0.000 2.047 234 E HA -0.202 4.136 4.350 -0.020 0.000 0.191 234 E C 2.240 178.798 176.600 -0.070 0.000 0.987 234 E CA 1.236 57.602 56.400 -0.057 0.000 0.799 234 E CB -0.206 29.484 29.700 -0.017 0.000 0.752 234 E HN 0.484 nan 8.360 nan 0.000 0.449 235 M N 0.180 119.674 119.600 -0.176 0.000 2.108 235 M HA -0.164 4.304 4.480 -0.020 0.000 0.257 235 M C 2.388 178.279 176.300 -0.681 0.000 1.071 235 M CA 1.928 57.027 55.300 -0.335 0.000 1.093 235 M CB -0.741 31.590 32.600 -0.448 0.000 1.345 235 M HN 0.158 nan 8.290 nan 0.000 0.403 236 G N -0.187 108.132 108.800 -0.802 0.000 2.418 236 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.217 236 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.217 236 G C 1.319 176.144 174.900 -0.126 0.000 1.158 236 G CA 1.168 45.926 45.100 -0.569 0.000 0.771 236 G HN 0.604 nan 8.290 nan 0.000 0.545 237 E N -0.411 119.742 120.200 -0.079 0.000 2.051 237 E HA -0.174 4.164 4.350 -0.020 0.000 0.192 237 E C 2.103 178.766 176.600 0.104 0.000 0.991 237 E CA 0.964 57.381 56.400 0.028 0.000 0.799 237 E CB -0.342 29.396 29.700 0.063 0.000 0.748 237 E HN 0.382 nan 8.360 nan 0.000 0.449 238 F N 0.588 120.560 119.950 0.038 0.000 2.126 238 F HA -0.189 4.326 4.527 -0.020 0.000 0.299 238 F C 1.915 177.735 175.800 0.034 0.000 1.096 238 F CA 1.563 59.617 58.000 0.091 0.000 1.255 238 F CB -0.501 38.537 39.000 0.064 0.000 0.997 238 F HN 0.132 nan 8.300 nan 0.000 0.479 239 F N 1.144 120.941 119.950 -0.254 0.000 2.171 239 F HA -0.190 4.325 4.527 -0.019 0.000 0.300 239 F C 2.472 178.142 175.800 -0.217 0.000 1.090 239 F CA 1.996 59.852 58.000 -0.240 0.000 1.293 239 F CB -0.661 38.397 39.000 0.095 0.000 1.013 239 F HN 0.122 nan 8.300 nan 0.000 0.486 240 Q N 0.806 120.565 119.800 -0.069 0.000 2.123 240 Q HA -0.087 4.241 4.340 -0.020 0.000 0.199 240 Q C 2.120 178.035 176.000 -0.141 0.000 0.966 240 Q CA 1.899 57.653 55.803 -0.082 0.000 0.845 240 Q CB -0.534 28.217 28.738 0.023 0.000 0.907 240 Q HN 0.596 nan 8.270 nan 0.000 0.439 241 I N 0.562 121.025 120.570 -0.179 0.000 2.151 241 I HA -0.359 3.799 4.170 -0.020 0.000 0.243 241 I C 2.568 178.402 176.117 -0.473 0.000 1.080 241 I CA 1.956 63.045 61.300 -0.350 0.000 1.339 241 I CB -0.415 37.174 38.000 -0.684 0.000 1.039 241 I HN 0.444 nan 8.210 nan 0.000 0.409 242 Q N 0.684 120.094 119.800 -0.650 0.000 2.119 242 Q HA -0.282 4.046 4.340 -0.020 0.000 0.201 242 Q C 1.962 177.701 176.000 -0.435 0.000 0.972 242 Q CA 1.928 57.393 55.803 -0.564 0.000 0.847 242 Q CB -0.227 28.108 28.738 -0.672 0.000 0.903 242 Q HN 0.519 nan 8.270 nan 0.000 0.433 243 D N 0.027 120.136 120.400 -0.485 0.000 2.144 243 D HA -0.185 4.443 4.640 -0.020 0.000 0.199 243 D C 0.946 177.133 176.300 -0.188 0.000 0.984 243 D CA 1.370 55.155 54.000 -0.358 0.000 0.834 243 D CB 0.071 40.634 40.800 -0.395 0.000 0.955 243 D HN 0.289 nan 8.370 nan 0.000 0.465 244 D N -0.294 120.029 120.400 -0.129 0.000 2.084 244 D HA -0.190 4.438 4.640 -0.020 0.000 0.194 244 D C 1.869 178.141 176.300 -0.047 0.000 0.990 244 D CA 0.853 54.833 54.000 -0.033 0.000 0.826 244 D CB -0.916 39.932 40.800 0.080 0.000 0.971 244 D HN 0.378 nan 8.370 nan 0.000 0.453 245 Y N 1.228 121.383 120.300 -0.241 0.000 2.151 245 Y HA -0.177 4.361 4.550 -0.020 0.000 0.284 245 Y C 2.037 177.845 175.900 -0.153 0.000 1.166 245 Y CA 1.462 59.408 58.100 -0.256 0.000 1.163 245 Y CB -0.309 37.617 38.460 -0.890 0.000 0.974 245 Y HN -0.054 nan 8.280 nan 0.000 0.511 246 L N -0.084 121.036 121.223 -0.171 0.000 2.395 246 L HA -0.092 4.236 4.340 -0.020 0.000 0.218 246 L C 1.890 178.659 176.870 -0.170 0.000 1.130 246 L CA 1.185 55.928 54.840 -0.161 0.000 0.826 246 L CB -0.499 41.508 42.059 -0.086 0.000 0.941 246 L HN 0.245 nan 8.230 nan 0.000 0.451 247 D N 0.349 120.653 120.400 -0.161 0.000 2.123 247 D HA -0.231 4.397 4.640 -0.020 0.000 0.196 247 D C 1.994 178.179 176.300 -0.192 0.000 0.992 247 D CA 1.212 55.130 54.000 -0.137 0.000 0.833 247 D CB 0.275 41.017 40.800 -0.097 0.000 0.954 247 D HN 0.119 nan 8.370 nan 0.000 0.455 248 L N -1.370 119.673 121.223 -0.299 0.000 2.200 248 L HA 0.257 4.585 4.340 -0.020 0.000 0.200 248 L C 1.092 177.603 176.870 -0.598 0.000 1.072 248 L CA 1.226 55.775 54.840 -0.485 0.000 0.787 248 L CB -0.212 41.446 42.059 -0.668 0.000 0.957 248 L HN 0.044 nan 8.230 nan 0.000 0.459 249 F N -0.376 119.327 119.950 -0.412 0.000 2.664 249 F HA 0.406 4.921 4.527 -0.020 0.000 0.303 249 F C 1.357 176.982 175.800 -0.291 0.000 1.092 249 F CA -0.120 57.621 58.000 -0.432 0.000 1.305 249 F CB -0.159 38.347 39.000 -0.824 0.000 1.054 249 F HN 0.095 nan 8.300 nan 0.000 0.565 250 G N -0.241 108.497 108.800 -0.103 0.000 2.528 250 G HA2 0.268 4.216 3.960 -0.020 0.000 0.289 250 G HA3 0.268 4.216 3.960 -0.020 0.000 0.289 250 G C -1.540 173.351 174.900 -0.015 0.000 1.192 250 G CA -0.297 44.788 45.100 -0.025 0.000 0.921 250 G HN 0.060 nan 8.290 nan 0.000 0.512 251 D N -0.125 120.279 120.400 0.007 0.000 2.280 251 D HA 0.393 5.021 4.640 -0.020 0.000 0.236 251 D C -1.651 174.647 176.300 -0.004 0.000 1.082 251 D CA -2.271 51.733 54.000 0.006 0.000 0.834 251 D CB 2.069 42.883 40.800 0.022 0.000 1.100 251 D HN -0.043 nan 8.370 nan 0.000 0.486 252 P HA -0.038 nan 4.420 nan 0.000 0.225 252 P C 1.060 178.357 177.300 -0.006 0.000 1.148 252 P CA 0.536 63.627 63.100 -0.014 0.000 0.779 252 P CB 0.321 32.011 31.700 -0.017 0.000 0.780 253 S N -1.104 114.596 115.700 -0.001 0.000 2.423 253 S HA -0.062 4.396 4.470 -0.020 0.000 0.231 253 S C 1.728 176.329 174.600 0.002 0.000 1.014 253 S CA 1.008 59.209 58.200 0.002 0.000 0.965 253 S CB -0.612 62.592 63.200 0.006 0.000 0.785 253 S HN 0.020 nan 8.310 nan 0.000 0.495 254 V N 1.055 120.972 119.914 0.004 0.000 2.581 254 V HA -0.039 4.069 4.120 -0.020 0.000 0.240 254 V C 2.714 178.808 176.094 -0.000 0.000 1.054 254 V CA 1.597 63.900 62.300 0.006 0.000 1.076 254 V CB -1.192 30.641 31.823 0.017 0.000 0.748 254 V HN 0.639 nan 8.190 nan 0.000 0.474 255 T N -1.312 113.239 114.554 -0.005 0.000 2.867 255 T HA 0.049 4.387 4.350 -0.020 0.000 0.268 255 T C 1.731 176.425 174.700 -0.009 0.000 1.057 255 T CA 1.523 63.616 62.100 -0.012 0.000 1.136 255 T CB -0.248 68.606 68.868 -0.024 0.000 0.874 255 T HN 1.168 nan 8.240 nan 0.000 0.466 256 G N 1.794 110.589 108.800 -0.008 0.000 2.159 256 G HA2 -0.261 3.687 3.960 -0.020 0.000 0.256 256 G HA3 -0.261 3.687 3.960 -0.020 0.000 0.256 256 G C -0.056 174.845 174.900 0.003 0.000 0.977 256 G CA 0.606 45.703 45.100 -0.006 0.000 0.652 256 G HN 1.070 nan 8.290 nan 0.000 0.531 257 K N -1.237 119.163 120.400 -0.000 0.000 2.555 257 K HA 0.791 5.099 4.320 -0.020 0.000 0.279 257 K C -0.846 175.748 176.600 -0.010 0.000 0.986 257 K CA -1.440 54.850 56.287 0.006 0.000 0.880 257 K CB 1.365 33.877 32.500 0.019 0.000 1.474 257 K HN -0.032 nan 8.250 nan 0.000 0.433 258 I N 1.866 122.431 120.570 -0.008 0.000 2.385 258 I HA 0.306 4.464 4.170 -0.020 0.000 0.294 258 I C 0.603 176.700 176.117 -0.033 0.000 0.988 258 I CA -0.012 61.272 61.300 -0.026 0.000 1.265 258 I CB 1.150 39.136 38.000 -0.022 0.000 1.388 258 I HN 0.901 nan 8.210 nan 0.000 0.480 259 G N 3.118 111.883 108.800 -0.058 0.000 2.390 259 G HA2 0.384 4.332 3.960 -0.020 0.000 0.270 259 G HA3 0.384 4.332 3.960 -0.020 0.000 0.270 259 G C 0.551 175.409 174.900 -0.070 0.000 1.211 259 G CA -0.122 44.937 45.100 -0.069 0.000 0.842 259 G HN 0.743 nan 8.290 nan 0.000 0.519 260 T N -1.322 113.196 114.554 -0.059 0.000 3.091 260 T HA 0.131 4.470 4.350 -0.020 0.000 0.277 260 T C 0.940 175.588 174.700 -0.086 0.000 0.996 260 T CA 0.058 62.118 62.100 -0.067 0.000 0.897 260 T CB 0.403 69.247 68.868 -0.040 0.000 1.109 260 T HN 0.264 nan 8.240 nan 0.000 0.534 261 D N 2.074 122.429 120.400 -0.075 0.000 2.133 261 D HA -0.037 4.591 4.640 -0.020 0.000 0.195 261 D C 1.772 177.985 176.300 -0.146 0.000 0.997 261 D CA 1.028 54.990 54.000 -0.063 0.000 0.840 261 D CB -0.160 40.632 40.800 -0.013 0.000 0.947 261 D HN 0.462 nan 8.370 nan 0.000 0.452 262 I N 1.218 121.667 120.570 -0.201 0.000 2.163 262 I HA -0.264 3.894 4.170 -0.020 0.000 0.240 262 I C 2.491 178.269 176.117 -0.565 0.000 1.081 262 I CA 0.986 61.998 61.300 -0.480 0.000 1.353 262 I CB -0.305 37.522 38.000 -0.288 0.000 1.054 262 I HN 0.051 nan 8.210 nan 0.000 0.407 263 Q N -0.068 119.551 119.800 -0.302 0.000 2.297 263 Q HA -0.164 4.164 4.340 -0.020 0.000 0.204 263 Q C 0.727 176.619 176.000 -0.181 0.000 0.962 263 Q CA 1.261 56.927 55.803 -0.230 0.000 0.879 263 Q CB -0.618 28.034 28.738 -0.144 0.000 0.947 263 Q HN 0.443 nan 8.270 nan 0.000 0.462 264 D N 1.244 121.548 120.400 -0.160 0.000 2.349 264 D HA -0.023 4.606 4.640 -0.020 0.000 0.224 264 D C 0.029 176.292 176.300 -0.063 0.000 1.029 264 D CA 0.209 54.157 54.000 -0.087 0.000 0.879 264 D CB -0.328 40.441 40.800 -0.052 0.000 0.906 264 D HN 0.212 nan 8.370 nan 0.000 0.528 265 N N 0.710 119.314 118.700 -0.159 0.000 2.747 265 N HA -0.179 4.549 4.740 -0.020 0.000 0.249 265 N C -0.861 174.809 175.510 0.265 0.000 1.107 265 N CA 0.448 53.526 53.050 0.046 0.000 0.707 265 N CB -0.550 38.024 38.487 0.144 0.000 1.054 265 N HN 0.011 nan 8.380 nan 0.000 0.555 266 K N 0.124 120.581 120.400 0.094 0.000 2.270 266 K HA 0.150 4.458 4.320 -0.020 0.000 0.276 266 K C 0.467 176.914 176.600 -0.254 0.000 1.023 266 K CA -0.336 55.962 56.287 0.019 0.000 0.955 266 K CB 0.744 33.246 32.500 0.004 0.000 0.975 266 K HN 0.319 nan 8.250 nan 0.000 0.471 267 C N 3.747 122.798 119.300 -0.414 0.000 3.031 267 C HA 0.072 4.520 4.460 -0.020 0.000 0.489 267 C C 1.036 175.917 174.990 -0.182 0.000 1.020 267 C CA -0.123 58.470 59.018 -0.708 0.000 1.104 267 C CB -2.142 25.468 27.740 -0.217 0.000 1.470 267 C HN 0.636 nan 8.230 nan 0.000 0.583 268 S N 2.342 117.924 115.700 -0.196 0.000 2.603 268 S HA 0.139 4.597 4.470 -0.020 0.000 0.268 268 S C 0.737 175.211 174.600 -0.210 0.000 1.317 268 S CA -0.441 57.747 58.200 -0.019 0.000 1.012 268 S CB 0.368 63.573 63.200 0.008 0.000 0.926 268 S HN 0.883 nan 8.310 nan 0.000 0.539 269 W N 3.900 124.901 121.300 -0.498 0.000 2.321 269 W HA -0.152 4.496 4.660 -0.020 0.000 0.306 269 W C 1.590 177.817 176.519 -0.486 0.000 1.217 269 W CA 1.559 58.413 57.345 -0.818 0.000 1.257 269 W CB -0.479 28.587 29.460 -0.656 0.000 1.145 269 W HN 0.742 nan 8.180 nan 0.000 0.509 270 L N -0.754 120.299 121.223 -0.284 0.000 2.046 270 L HA -0.243 4.085 4.340 -0.020 0.000 0.208 270 L C 2.441 178.887 176.870 -0.707 0.000 1.077 270 L CA 1.419 55.922 54.840 -0.562 0.000 0.747 270 L CB -1.427 40.339 42.059 -0.488 0.000 0.896 270 L HN -0.080 nan 8.230 nan 0.000 0.432 271 V N -0.711 118.947 119.914 -0.426 0.000 2.427 271 V HA -0.195 3.913 4.120 -0.020 0.000 0.248 271 V C 2.354 178.273 176.094 -0.292 0.000 1.051 271 V CA 1.339 63.464 62.300 -0.291 0.000 1.048 271 V CB 0.352 31.961 31.823 -0.357 0.000 0.666 271 V HN 0.188 nan 8.190 nan 0.000 0.456 272 V N -0.069 119.613 119.914 -0.386 0.000 2.343 272 V HA -0.246 3.862 4.120 -0.020 0.000 0.247 272 V C 2.626 178.478 176.094 -0.405 0.000 1.051 272 V CA 2.111 64.210 62.300 -0.334 0.000 1.036 272 V CB -0.678 30.902 31.823 -0.405 0.000 0.654 272 V HN 0.532 nan 8.190 nan 0.000 0.451 273 Q N -1.147 118.253 119.800 -0.666 0.000 2.079 273 Q HA -0.198 4.130 4.340 -0.020 0.000 0.200 273 Q C 2.442 178.226 176.000 -0.359 0.000 0.974 273 Q CA 1.909 57.338 55.803 -0.622 0.000 0.840 273 Q CB -1.272 26.865 28.738 -1.002 0.000 0.898 273 Q HN 0.703 nan 8.270 nan 0.000 0.430 274 C N 0.689 119.787 119.300 -0.335 0.000 2.398 274 C HA -0.160 4.288 4.460 -0.020 0.000 0.276 274 C C 2.800 177.755 174.990 -0.058 0.000 1.222 274 C CA 0.783 59.725 59.018 -0.127 0.000 1.746 274 C CB -1.143 26.608 27.740 0.020 0.000 2.039 274 C HN 0.470 nan 8.230 nan 0.000 0.470 275 L N -0.063 121.120 121.223 -0.066 0.000 2.141 275 L HA -0.176 4.152 4.340 -0.020 0.000 0.209 275 L C 2.835 179.703 176.870 -0.002 0.000 1.094 275 L CA 1.531 56.379 54.840 0.012 0.000 0.763 275 L CB -0.673 41.408 42.059 0.038 0.000 0.908 275 L HN 0.477 nan 8.230 nan 0.000 0.437 276 Q N -0.503 119.259 119.800 -0.064 0.000 2.224 276 Q HA -0.163 4.165 4.340 -0.020 0.000 0.203 276 Q C 2.058 178.033 176.000 -0.041 0.000 0.970 276 Q CA 1.217 56.984 55.803 -0.059 0.000 0.865 276 Q CB 0.131 28.809 28.738 -0.100 0.000 0.922 276 Q HN 0.444 nan 8.270 nan 0.000 0.445 277 R N -0.765 119.709 120.500 -0.043 0.000 2.307 277 R HA 0.254 4.583 4.340 -0.020 0.000 0.200 277 R C 0.167 176.471 176.300 0.006 0.000 0.893 277 R CA 0.067 56.153 56.100 -0.023 0.000 1.042 277 R CB 0.665 30.942 30.300 -0.037 0.000 1.059 277 R HN -0.010 nan 8.270 nan 0.000 0.530 278 A N 1.378 124.213 122.820 0.026 0.000 2.407 278 A HA 0.247 4.555 4.320 -0.020 0.000 0.248 278 A C 0.504 178.120 177.584 0.053 0.000 1.082 278 A CA -0.212 51.857 52.037 0.054 0.000 0.785 278 A CB 0.284 19.337 19.000 0.087 0.000 1.020 278 A HN 0.290 nan 8.150 nan 0.000 0.489 279 T N -0.108 114.476 114.554 0.050 0.000 2.816 279 T HA 0.393 4.731 4.350 -0.020 0.000 0.282 279 T C -1.862 172.877 174.700 0.066 0.000 0.993 279 T CA -1.213 60.911 62.100 0.040 0.000 0.994 279 T CB 0.520 69.405 68.868 0.030 0.000 1.025 279 T HN 0.325 nan 8.240 nan 0.000 0.529 280 P HA -0.090 nan 4.420 nan 0.000 0.216 280 P C 1.212 178.572 177.300 0.100 0.000 1.150 280 P CA 1.111 64.234 63.100 0.039 0.000 0.843 280 P CB 0.043 31.738 31.700 -0.009 0.000 0.787 281 E N -0.353 119.888 120.200 0.068 0.000 2.031 281 E HA -0.194 4.144 4.350 -0.020 0.000 0.193 281 E C 2.201 178.846 176.600 0.075 0.000 0.994 281 E CA 1.269 57.707 56.400 0.063 0.000 0.800 281 E CB -0.980 28.743 29.700 0.039 0.000 0.752 281 E HN 0.336 nan 8.360 nan 0.000 0.447 282 Q N -0.547 119.296 119.800 0.072 0.000 2.077 282 Q HA -0.247 4.081 4.340 -0.020 0.000 0.206 282 Q C 2.051 178.095 176.000 0.073 0.000 0.989 282 Q CA 1.826 57.667 55.803 0.063 0.000 0.853 282 Q CB -0.448 28.328 28.738 0.063 0.000 0.907 282 Q HN 0.383 nan 8.270 nan 0.000 0.418 283 Y N 1.305 121.603 120.300 -0.004 0.000 2.139 283 Y HA -0.360 4.178 4.550 -0.020 0.000 0.282 283 Y C 2.298 178.192 175.900 -0.011 0.000 1.179 283 Y CA 1.821 59.913 58.100 -0.012 0.000 1.161 283 Y CB 0.049 38.498 38.460 -0.018 0.000 0.970 283 Y HN 0.118 nan 8.280 nan 0.000 0.511 284 Q N 0.160 120.047 119.800 0.145 0.000 2.119 284 Q HA -0.133 4.195 4.340 -0.020 0.000 0.201 284 Q C 2.455 178.437 176.000 -0.029 0.000 0.972 284 Q CA 1.777 57.620 55.803 0.067 0.000 0.847 284 Q CB -0.314 28.487 28.738 0.104 0.000 0.903 284 Q HN 0.645 nan 8.270 nan 0.000 0.433 285 I N 0.391 120.949 120.570 -0.021 0.000 2.127 285 I HA -0.312 3.846 4.170 -0.020 0.000 0.241 285 I C 2.291 178.368 176.117 -0.068 0.000 1.075 285 I CA 0.755 62.033 61.300 -0.035 0.000 1.334 285 I CB -0.418 37.569 38.000 -0.022 0.000 1.040 285 I HN 0.161 nan 8.210 nan 0.000 0.405 286 L N 1.178 122.336 121.223 -0.108 0.000 2.013 286 L HA -0.281 4.047 4.340 -0.020 0.000 0.212 286 L C 2.520 179.300 176.870 -0.150 0.000 1.073 286 L CA 1.975 56.731 54.840 -0.140 0.000 0.753 286 L CB -0.754 41.171 42.059 -0.223 0.000 0.890 286 L HN 0.128 nan 8.230 nan 0.000 0.432 287 K N -0.670 119.564 120.400 -0.276 0.000 2.063 287 K HA -0.233 4.075 4.320 -0.020 0.000 0.208 287 K C 1.935 178.491 176.600 -0.072 0.000 1.048 287 K CA 2.028 58.185 56.287 -0.217 0.000 0.928 287 K CB -0.089 32.268 32.500 -0.237 0.000 0.713 287 K HN 0.477 nan 8.250 nan 0.000 0.442 288 E N -0.460 119.708 120.200 -0.052 0.000 2.274 288 E HA -0.074 4.264 4.350 -0.020 0.000 0.194 288 E C 1.323 177.915 176.600 -0.013 0.000 0.996 288 E CA 0.677 57.063 56.400 -0.023 0.000 0.840 288 E CB 0.199 29.888 29.700 -0.019 0.000 0.772 288 E HN 0.324 nan 8.360 nan 0.000 0.491 289 N N -0.947 117.751 118.700 -0.004 0.000 2.257 289 N HA -0.019 4.709 4.740 -0.020 0.000 0.200 289 N C -0.413 175.112 175.510 0.025 0.000 1.163 289 N CA -0.037 53.010 53.050 -0.005 0.000 0.891 289 N CB 0.585 39.056 38.487 -0.027 0.000 1.067 289 N HN 0.042 nan 8.380 nan 0.000 0.497 290 Y N 1.445 121.703 120.300 -0.070 0.000 2.336 290 Y HA 0.355 4.893 4.550 -0.020 0.000 0.331 290 Y C 1.427 177.322 175.900 -0.008 0.000 1.211 290 Y CA 0.941 59.020 58.100 -0.035 0.000 1.346 290 Y CB 0.741 39.205 38.460 0.006 0.000 1.271 290 Y HN 0.330 nan 8.280 nan 0.000 0.538 291 G N 3.414 111.947 108.800 -0.444 0.000 2.176 291 G HA2 -0.246 3.702 3.960 -0.020 0.000 0.252 291 G HA3 -0.246 3.702 3.960 -0.020 0.000 0.252 291 G C -0.408 174.412 174.900 -0.133 0.000 1.024 291 G CA 0.213 45.163 45.100 -0.251 0.000 0.755 291 G HN 0.629 nan 8.290 nan 0.000 0.507 292 Q N -1.443 118.269 119.800 -0.146 0.000 2.397 292 Q HA 0.513 4.841 4.340 -0.020 0.000 0.275 292 Q C 1.081 177.025 176.000 -0.093 0.000 1.090 292 Q CA -0.498 55.251 55.803 -0.090 0.000 0.809 292 Q CB 1.381 30.083 28.738 -0.060 0.000 1.362 292 Q HN 0.332 nan 8.270 nan 0.000 0.431 293 K N -0.267 120.093 120.400 -0.067 0.000 2.439 293 K HA 0.025 4.333 4.320 -0.020 0.000 0.197 293 K C -0.382 176.183 176.600 -0.058 0.000 1.041 293 K CA 0.878 57.129 56.287 -0.060 0.000 0.970 293 K CB 0.280 32.755 32.500 -0.042 0.000 0.773 293 K HN 0.350 nan 8.250 nan 0.000 0.479 294 E N 0.763 120.928 120.200 -0.058 0.000 2.229 294 E HA 0.210 4.548 4.350 -0.020 0.000 0.283 294 E C 0.542 177.107 176.600 -0.058 0.000 1.030 294 E CA 0.022 56.392 56.400 -0.049 0.000 0.836 294 E CB 1.538 31.214 29.700 -0.041 0.000 1.068 294 E HN 0.293 nan 8.360 nan 0.000 0.401 295 A N 3.902 126.691 122.820 -0.052 0.000 1.940 295 A HA -0.270 4.038 4.320 -0.020 0.000 0.219 295 A C 1.536 179.084 177.584 -0.059 0.000 1.176 295 A CA 1.754 53.757 52.037 -0.057 0.000 0.631 295 A CB -0.399 18.572 19.000 -0.047 0.000 0.814 295 A HN 0.692 nan 8.150 nan 0.000 0.446 296 E N 0.339 120.510 120.200 -0.049 0.000 2.152 296 E HA -0.113 4.226 4.350 -0.020 0.000 0.192 296 E C 1.849 178.417 176.600 -0.054 0.000 0.983 296 E CA 1.286 57.658 56.400 -0.046 0.000 0.818 296 E CB -0.162 29.517 29.700 -0.035 0.000 0.758 296 E HN 0.631 nan 8.360 nan 0.000 0.467 297 K N 0.679 121.044 120.400 -0.058 0.000 2.031 297 K HA -0.053 4.255 4.320 -0.020 0.000 0.205 297 K C 2.195 178.743 176.600 -0.088 0.000 1.049 297 K CA 1.207 57.455 56.287 -0.064 0.000 0.939 297 K CB -0.224 32.241 32.500 -0.059 0.000 0.717 297 K HN -0.028 nan 8.250 nan 0.000 0.438 298 V N 1.807 121.659 119.914 -0.104 0.000 2.282 298 V HA -0.315 3.793 4.120 -0.020 0.000 0.249 298 V C 2.411 178.421 176.094 -0.139 0.000 1.057 298 V CA 2.173 64.392 62.300 -0.134 0.000 1.032 298 V CB -0.856 30.889 31.823 -0.131 0.000 0.645 298 V HN 0.390 nan 8.190 nan 0.000 0.447 299 A N -0.207 122.549 122.820 -0.107 0.000 1.940 299 A HA -0.246 4.063 4.320 -0.020 0.000 0.219 299 A C 2.384 179.910 177.584 -0.098 0.000 1.176 299 A CA 1.897 53.877 52.037 -0.096 0.000 0.631 299 A CB -0.505 18.456 19.000 -0.066 0.000 0.814 299 A HN 0.528 nan 8.150 nan 0.000 0.446 300 R N -0.658 119.787 120.500 -0.092 0.000 2.081 300 R HA -0.083 4.245 4.340 -0.020 0.000 0.235 300 R C 2.092 178.311 176.300 -0.135 0.000 1.131 300 R CA 1.482 57.531 56.100 -0.086 0.000 0.960 300 R CB -0.732 29.529 30.300 -0.065 0.000 0.856 300 R HN 0.439 nan 8.270 nan 0.000 0.436 301 V N 1.738 121.535 119.914 -0.194 0.000 2.255 301 V HA -0.291 3.817 4.120 -0.020 0.000 0.247 301 V C 2.496 178.240 176.094 -0.582 0.000 1.051 301 V CA 1.967 64.043 62.300 -0.374 0.000 1.018 301 V CB -0.569 31.058 31.823 -0.327 0.000 0.641 301 V HN 0.332 nan 8.190 nan 0.000 0.445 302 K N 0.384 120.537 120.400 -0.413 0.000 2.113 302 K HA -0.223 4.085 4.320 -0.020 0.000 0.208 302 K C 2.147 178.723 176.600 -0.041 0.000 1.047 302 K CA 1.690 57.824 56.287 -0.255 0.000 0.928 302 K CB -0.362 32.014 32.500 -0.207 0.000 0.716 302 K HN 0.439 nan 8.250 nan 0.000 0.446 303 A N 1.116 123.902 122.820 -0.058 0.000 1.902 303 A HA -0.142 4.167 4.320 -0.020 0.000 0.217 303 A C 2.021 179.626 177.584 0.035 0.000 1.181 303 A CA 1.320 53.363 52.037 0.010 0.000 0.623 303 A CB -0.579 18.414 19.000 -0.012 0.000 0.818 303 A HN 0.398 nan 8.150 nan 0.000 0.443 304 L N -1.112 120.099 121.223 -0.021 0.000 2.083 304 L HA -0.122 4.206 4.340 -0.020 0.000 0.209 304 L C 2.232 179.211 176.870 0.180 0.000 1.083 304 L CA 1.694 56.554 54.840 0.033 0.000 0.752 304 L CB -0.837 41.207 42.059 -0.025 0.000 0.899 304 L HN 0.560 nan 8.230 nan 0.000 0.433 305 Y N -0.099 120.256 120.300 0.092 0.000 2.163 305 Y HA -0.212 4.326 4.550 -0.020 0.000 0.288 305 Y C 2.505 178.500 175.900 0.159 0.000 1.136 305 Y CA 0.986 59.172 58.100 0.144 0.000 1.147 305 Y CB -0.038 38.574 38.460 0.253 0.000 0.987 305 Y HN 0.329 nan 8.280 nan 0.000 0.509 306 E N 0.427 120.840 120.200 0.354 0.000 2.072 306 E HA -0.234 4.104 4.350 -0.020 0.000 0.191 306 E C 1.828 178.505 176.600 0.128 0.000 0.985 306 E CA 0.878 57.403 56.400 0.208 0.000 0.801 306 E CB -0.310 29.514 29.700 0.206 0.000 0.750 306 E HN 0.525 nan 8.360 nan 0.000 0.452 307 E N 0.731 121.002 120.200 0.118 0.000 2.169 307 E HA -0.203 4.135 4.350 -0.020 0.000 0.202 307 E C 1.570 178.216 176.600 0.077 0.000 1.016 307 E CA 0.991 57.441 56.400 0.082 0.000 0.817 307 E CB 0.020 29.763 29.700 0.072 0.000 0.736 307 E HN 0.196 nan 8.360 nan 0.000 0.462 308 L N 0.056 121.338 121.223 0.099 0.000 2.667 308 L HA 0.083 4.411 4.340 -0.020 0.000 0.232 308 L C 0.060 176.964 176.870 0.056 0.000 1.138 308 L CA -0.280 54.602 54.840 0.070 0.000 0.921 308 L CB 0.457 42.559 42.059 0.072 0.000 1.180 308 L HN 0.028 nan 8.230 nan 0.000 0.487 309 D N 0.671 121.109 120.400 0.063 0.000 2.697 309 D HA -0.223 4.405 4.640 -0.020 0.000 0.235 309 D C 0.976 177.300 176.300 0.041 0.000 1.167 309 D CA 0.541 54.566 54.000 0.042 0.000 0.656 309 D CB -0.739 40.081 40.800 0.034 0.000 1.025 309 D HN 0.252 nan 8.370 nan 0.000 0.419 310 L N -0.448 120.803 121.223 0.047 0.000 2.156 310 L HA -0.020 4.308 4.340 -0.020 0.000 0.208 310 L C -0.510 176.446 176.870 0.142 0.000 1.095 310 L CA 0.689 55.567 54.840 0.062 0.000 0.770 310 L CB -1.012 41.053 42.059 0.010 0.000 0.914 310 L HN 0.196 nan 8.230 nan 0.000 0.439 311 P HA -0.197 nan 4.420 nan 0.000 0.216 311 P C 1.448 178.817 177.300 0.115 0.000 1.150 311 P CA 1.833 64.971 63.100 0.064 0.000 0.843 311 P CB 0.063 31.626 31.700 -0.228 0.000 0.787 312 A N -0.845 122.016 122.820 0.069 0.000 1.897 312 A HA -0.097 4.211 4.320 -0.020 0.000 0.215 312 A C 2.308 179.948 177.584 0.093 0.000 1.181 312 A CA 1.349 53.423 52.037 0.062 0.000 0.620 312 A CB -1.588 17.435 19.000 0.038 0.000 0.821 312 A HN 0.006 nan 8.150 nan 0.000 0.443 313 V N -0.845 119.150 119.914 0.135 0.000 2.324 313 V HA -0.286 3.822 4.120 -0.020 0.000 0.250 313 V C 2.315 178.609 176.094 0.333 0.000 1.060 313 V CA 2.316 64.736 62.300 0.200 0.000 1.042 313 V CB -0.978 30.947 31.823 0.170 0.000 0.650 313 V HN 0.686 nan 8.190 nan 0.000 0.450 314 F N -0.078 120.002 119.950 0.218 0.000 2.206 314 F HA -0.097 4.418 4.527 -0.020 0.000 0.298 314 F C 1.936 177.722 175.800 -0.024 0.000 1.090 314 F CA 1.309 59.355 58.000 0.077 0.000 1.323 314 F CB -0.204 38.634 39.000 -0.271 0.000 1.028 314 F HN 0.044 nan 8.300 nan 0.000 0.492 315 L N 0.647 121.766 121.223 -0.174 0.000 2.046 315 L HA -0.187 4.142 4.340 -0.020 0.000 0.208 315 L C 2.524 179.265 176.870 -0.214 0.000 1.077 315 L CA 1.885 56.569 54.840 -0.260 0.000 0.747 315 L CB -1.550 40.464 42.059 -0.075 0.000 0.896 315 L HN 0.318 nan 8.230 nan 0.000 0.432 316 Q N -1.507 118.243 119.800 -0.085 0.000 2.083 316 Q HA -0.257 4.071 4.340 -0.020 0.000 0.198 316 Q C 2.286 178.253 176.000 -0.054 0.000 0.969 316 Q CA 1.573 57.346 55.803 -0.051 0.000 0.838 316 Q CB -0.568 28.178 28.738 0.014 0.000 0.900 316 Q HN 0.526 nan 8.270 nan 0.000 0.436 317 Y N 0.968 121.202 120.300 -0.111 0.000 2.165 317 Y HA -0.238 4.300 4.550 -0.020 0.000 0.286 317 Y C 2.106 177.897 175.900 -0.181 0.000 1.155 317 Y CA 2.301 60.343 58.100 -0.096 0.000 1.164 317 Y CB -0.222 38.226 38.460 -0.021 0.000 0.978 317 Y HN 0.366 nan 8.280 nan 0.000 0.513 318 E N -0.184 119.802 120.200 -0.356 0.000 2.085 318 E HA -0.251 4.087 4.350 -0.020 0.000 0.194 318 E C 1.935 178.324 176.600 -0.352 0.000 0.994 318 E CA 1.678 57.863 56.400 -0.359 0.000 0.801 318 E CB -0.010 29.437 29.700 -0.422 0.000 0.743 318 E HN 0.505 nan 8.360 nan 0.000 0.453 319 E N 0.921 120.949 120.200 -0.286 0.000 2.047 319 E HA -0.165 4.173 4.350 -0.020 0.000 0.191 319 E C 1.840 178.313 176.600 -0.212 0.000 0.987 319 E CA 1.146 57.414 56.400 -0.221 0.000 0.799 319 E CB -0.435 29.165 29.700 -0.167 0.000 0.752 319 E HN 0.362 nan 8.360 nan 0.000 0.449 320 D N 0.434 120.690 120.400 -0.240 0.000 2.123 320 D HA -0.131 4.497 4.640 -0.020 0.000 0.196 320 D C 1.970 178.091 176.300 -0.298 0.000 0.992 320 D CA 1.505 55.367 54.000 -0.230 0.000 0.833 320 D CB -0.404 40.276 40.800 -0.201 0.000 0.954 320 D HN 0.095 nan 8.370 nan 0.000 0.455 321 S N -0.842 114.559 115.700 -0.497 0.000 2.355 321 S HA -0.220 4.238 4.470 -0.020 0.000 0.222 321 S C 2.076 176.432 174.600 -0.407 0.000 1.031 321 S CA 0.743 58.669 58.200 -0.457 0.000 0.993 321 S CB -0.612 62.198 63.200 -0.650 0.000 0.859 321 S HN 0.302 nan 8.310 nan 0.000 0.453 322 Y N 2.206 122.048 120.300 -0.763 0.000 2.102 322 Y HA -0.179 4.359 4.550 -0.020 0.000 0.280 322 Y C 2.668 178.214 175.900 -0.590 0.000 1.178 322 Y CA 2.182 59.630 58.100 -1.086 0.000 1.146 322 Y CB -0.872 37.005 38.460 -0.971 0.000 0.968 322 Y HN 0.317 nan 8.280 nan 0.000 0.504 323 S N -1.370 114.137 115.700 -0.321 0.000 2.383 323 S HA -0.233 4.225 4.470 -0.020 0.000 0.227 323 S C 1.759 176.208 174.600 -0.252 0.000 1.026 323 S CA 1.385 59.428 58.200 -0.262 0.000 0.981 323 S CB -0.572 62.554 63.200 -0.122 0.000 0.818 323 S HN 0.759 nan 8.310 nan 0.000 0.472 324 H N 0.917 119.808 119.070 -0.298 0.000 2.333 324 H HA 0.081 4.625 4.556 -0.020 0.000 0.302 324 H C 1.813 176.994 175.328 -0.244 0.000 1.075 324 H CA 1.333 57.246 56.048 -0.225 0.000 1.348 324 H CB -0.348 29.307 29.762 -0.178 0.000 1.393 324 H HN 0.199 nan 8.280 nan 0.000 0.509 325 I N 0.153 120.471 120.570 -0.419 0.000 2.264 325 I HA -0.258 3.900 4.170 -0.020 0.000 0.248 325 I C 2.091 177.942 176.117 -0.444 0.000 1.111 325 I CA 1.127 62.167 61.300 -0.434 0.000 1.382 325 I CB -0.463 37.328 38.000 -0.347 0.000 1.060 325 I HN 0.403 nan 8.210 nan 0.000 0.418 326 M N -0.442 118.844 119.600 -0.524 0.000 2.132 326 M HA -0.122 4.346 4.480 -0.020 0.000 0.263 326 M C 2.508 178.619 176.300 -0.315 0.000 1.065 326 M CA 1.806 56.838 55.300 -0.447 0.000 1.122 326 M CB -1.490 30.785 32.600 -0.542 0.000 1.365 326 M HN 0.296 nan 8.290 nan 0.000 0.411 327 A N 0.579 123.220 122.820 -0.299 0.000 1.883 327 A HA -0.159 4.149 4.320 -0.020 0.000 0.217 327 A C 2.292 179.729 177.584 -0.245 0.000 1.186 327 A CA 1.446 53.342 52.037 -0.236 0.000 0.624 327 A CB -1.028 17.856 19.000 -0.192 0.000 0.822 327 A HN 0.480 nan 8.150 nan 0.000 0.444 328 L N -0.741 120.301 121.223 -0.302 0.000 2.079 328 L HA -0.198 4.130 4.340 -0.020 0.000 0.210 328 L C 2.478 179.242 176.870 -0.176 0.000 1.081 328 L CA 1.265 55.987 54.840 -0.197 0.000 0.752 328 L CB -0.521 41.375 42.059 -0.272 0.000 0.896 328 L HN 0.398 nan 8.230 nan 0.000 0.433 329 I N -0.416 120.003 120.570 -0.252 0.000 2.315 329 I HA -0.254 3.904 4.170 -0.020 0.000 0.248 329 I C 2.427 178.436 176.117 -0.179 0.000 1.117 329 I CA 1.150 62.298 61.300 -0.253 0.000 1.404 329 I CB -0.197 37.683 38.000 -0.201 0.000 1.071 329 I HN 0.280 nan 8.210 nan 0.000 0.419 330 E N 0.386 120.481 120.200 -0.175 0.000 2.038 330 E HA -0.331 4.007 4.350 -0.020 0.000 0.195 330 E C 2.155 178.642 176.600 -0.188 0.000 1.000 330 E CA 1.492 57.799 56.400 -0.155 0.000 0.803 330 E CB -0.162 29.448 29.700 -0.151 0.000 0.750 330 E HN 0.470 nan 8.360 nan 0.000 0.448 331 Q N -0.621 119.021 119.800 -0.262 0.000 2.084 331 Q HA -0.173 4.155 4.340 -0.020 0.000 0.202 331 Q C 0.956 176.657 176.000 -0.498 0.000 0.978 331 Q CA 1.537 57.072 55.803 -0.446 0.000 0.844 331 Q CB 0.154 28.497 28.738 -0.658 0.000 0.898 331 Q HN 0.403 nan 8.270 nan 0.000 0.426 332 Y N -2.454 117.738 120.300 -0.181 0.000 2.432 332 Y HA 0.371 4.909 4.550 -0.020 0.000 0.252 332 Y C 1.748 177.529 175.900 -0.198 0.000 1.097 332 Y CA 0.004 57.993 58.100 -0.185 0.000 1.250 332 Y CB 0.486 38.809 38.460 -0.229 0.000 1.245 332 Y HN 0.165 nan 8.280 nan 0.000 0.522 333 A N 1.247 124.013 122.820 -0.089 0.000 1.940 333 A HA 0.032 4.340 4.320 -0.020 0.000 0.219 333 A C 1.553 179.205 177.584 0.114 0.000 1.176 333 A CA 1.127 53.158 52.037 -0.011 0.000 0.631 333 A CB -0.918 18.120 19.000 0.063 0.000 0.814 333 A HN 0.240 nan 8.150 nan 0.000 0.446 334 A N 0.203 123.050 122.820 0.044 0.000 2.454 334 A HA 0.489 4.797 4.320 -0.020 0.000 0.260 334 A C -1.220 176.392 177.584 0.046 0.000 1.106 334 A CA -0.652 51.409 52.037 0.039 0.000 0.780 334 A CB 0.130 19.131 19.000 0.002 0.000 1.044 334 A HN 0.316 nan 8.150 nan 0.000 0.498 335 P HA 0.228 nan 4.420 nan 0.000 0.282 335 P C -0.108 177.205 177.300 0.023 0.000 1.327 335 P CA 0.017 63.131 63.100 0.024 0.000 0.949 335 P CB 0.173 31.882 31.700 0.014 0.000 1.445 336 L N 1.332 122.587 121.223 0.052 0.000 2.418 336 L HA 0.344 4.672 4.340 -0.020 0.000 0.265 336 L C -2.048 174.844 176.870 0.037 0.000 1.143 336 L CA -2.311 52.545 54.840 0.027 0.000 0.809 336 L CB -0.262 41.820 42.059 0.038 0.000 1.124 336 L HN -0.250 nan 8.230 nan 0.000 0.456 337 P HA 0.066 nan 4.420 nan 0.000 0.262 337 P C -2.103 175.211 177.300 0.023 0.000 1.199 337 P CA -0.948 62.139 63.100 -0.020 0.000 0.763 337 P CB 0.174 31.833 31.700 -0.068 0.000 0.790 338 P HA -0.252 nan 4.420 nan 0.000 0.218 338 P C 1.279 178.640 177.300 0.101 0.000 1.146 338 P CA 1.708 64.895 63.100 0.145 0.000 0.820 338 P CB -0.238 31.506 31.700 0.073 0.000 0.778 339 A N -0.703 122.129 122.820 0.021 0.000 1.978 339 A HA -0.190 4.118 4.320 -0.020 0.000 0.220 339 A C 2.331 179.890 177.584 -0.042 0.000 1.170 339 A CA 1.687 53.724 52.037 -0.000 0.000 0.636 339 A CB -1.702 17.285 19.000 -0.021 0.000 0.810 339 A HN 0.065 nan 8.150 nan 0.000 0.448 340 V N -1.259 118.560 119.914 -0.158 0.000 2.287 340 V HA -0.291 3.817 4.120 -0.020 0.000 0.248 340 V C 2.281 178.175 176.094 -0.333 0.000 1.053 340 V CA 2.381 64.475 62.300 -0.342 0.000 1.027 340 V CB -0.861 30.591 31.823 -0.620 0.000 0.646 340 V HN 0.660 nan 8.190 nan 0.000 0.447 341 F N -1.069 118.886 119.950 0.009 0.000 2.416 341 F HA 0.073 4.588 4.527 -0.019 0.000 0.296 341 F C 2.022 177.841 175.800 0.032 0.000 1.099 341 F CA 0.713 58.725 58.000 0.020 0.000 1.427 341 F CB -0.343 38.650 39.000 -0.010 0.000 1.079 341 F HN 0.044 nan 8.300 nan 0.000 0.536 342 L N -0.308 121.020 121.223 0.175 0.000 2.156 342 L HA -0.011 4.317 4.340 -0.020 0.000 0.208 342 L C 2.742 179.687 176.870 0.125 0.000 1.095 342 L CA 1.078 55.989 54.840 0.119 0.000 0.770 342 L CB -1.213 40.892 42.059 0.077 0.000 0.914 342 L HN 0.235 nan 8.230 nan 0.000 0.439 343 G N 0.225 109.102 108.800 0.128 0.000 2.440 343 G HA2 -0.232 3.716 3.960 -0.020 0.000 0.218 343 G HA3 -0.232 3.716 3.960 -0.020 0.000 0.218 343 G C 1.651 176.653 174.900 0.170 0.000 1.154 343 G CA 0.540 45.756 45.100 0.192 0.000 0.767 343 G HN 0.188 nan 8.290 nan 0.000 0.552 344 L N 0.483 121.813 121.223 0.179 0.000 2.017 344 L HA -0.060 4.268 4.340 -0.020 0.000 0.208 344 L C 3.441 180.413 176.870 0.170 0.000 1.073 344 L CA 1.154 56.086 54.840 0.154 0.000 0.745 344 L CB -0.352 41.845 42.059 0.230 0.000 0.894 344 L HN 0.324 nan 8.230 nan 0.000 0.432 345 A N -0.127 122.823 122.820 0.217 0.000 1.883 345 A HA -0.305 4.003 4.320 -0.020 0.000 0.217 345 A C 2.300 180.083 177.584 0.332 0.000 1.186 345 A CA 2.091 54.314 52.037 0.311 0.000 0.624 345 A CB -0.615 18.498 19.000 0.188 0.000 0.822 345 A HN 0.349 nan 8.150 nan 0.000 0.444 346 R N -0.693 119.927 120.500 0.200 0.000 2.091 346 R HA -0.181 4.147 4.340 -0.020 0.000 0.238 346 R C 2.149 178.496 176.300 0.079 0.000 1.136 346 R CA 1.924 58.110 56.100 0.142 0.000 0.959 346 R CB -0.182 30.171 30.300 0.088 0.000 0.856 346 R HN 0.304 nan 8.270 nan 0.000 0.437 347 K N 0.744 121.134 120.400 -0.016 0.000 2.103 347 K HA -0.109 4.199 4.320 -0.020 0.000 0.207 347 K C 1.811 178.427 176.600 0.027 0.000 1.048 347 K CA 1.812 58.024 56.287 -0.124 0.000 0.930 347 K CB -0.257 32.009 32.500 -0.390 0.000 0.716 347 K HN 0.533 nan 8.250 nan 0.000 0.444 348 I N -3.057 117.585 120.570 0.121 0.000 3.462 348 I HA 0.100 4.258 4.170 -0.020 0.000 0.290 348 I C 0.130 176.292 176.117 0.076 0.000 1.236 348 I CA -0.114 61.285 61.300 0.165 0.000 1.418 348 I CB 0.083 38.244 38.000 0.267 0.000 1.102 348 I HN -0.187 nan 8.210 nan 0.000 0.441 349 Y N 0.000 120.395 120.300 0.159 0.000 2.660 349 Y HA 0.000 4.538 4.550 -0.020 0.000 0.201 349 Y CA 0.000 58.128 58.100 0.046 0.000 1.940 349 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 349 Y HN 0.000 nan 8.280 nan 0.000 0.758