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 3n5h_1_F DATA FIRST_RESID 8 DATA SEQUENCE DVYAQEKQDF VQHFSQIVRV LTEDEMGHPE 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 IYK 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 0.000 176.367 176.300 0.112 0.000 2.045 8 D CA 0.000 54.047 54.000 0.078 0.000 0.868 8 D CB 0.000 40.844 40.800 0.074 0.000 0.688 9 V N 0.961 120.957 119.914 0.137 0.000 2.380 9 V HA -0.300 3.821 4.120 0.001 0.000 0.251 9 V C 1.814 178.009 176.094 0.168 0.000 1.063 9 V CA 1.636 64.023 62.300 0.146 0.000 1.055 9 V CB -0.567 31.354 31.823 0.165 0.000 0.657 9 V HN 0.503 nan 8.190 nan 0.000 0.455 10 Y N 0.623 120.922 120.300 -0.002 0.000 2.109 10 Y HA 0.014 4.565 4.550 0.001 0.000 0.281 10 Y C 2.627 178.529 175.900 0.003 0.000 1.113 10 Y CA 1.001 59.093 58.100 -0.014 0.000 1.098 10 Y CB -1.383 37.066 38.460 -0.019 0.000 0.996 10 Y HN 0.129 nan 8.280 nan 0.000 0.485 11 A N -0.073 122.865 122.820 0.196 0.000 2.009 11 A HA -0.326 3.994 4.320 0.001 0.000 0.222 11 A C 2.018 179.650 177.584 0.081 0.000 1.175 11 A CA 2.439 54.545 52.037 0.116 0.000 0.651 11 A CB -0.732 18.323 19.000 0.092 0.000 0.815 11 A HN 0.661 nan 8.150 nan 0.000 0.459 12 Q N -1.960 117.886 119.800 0.077 0.000 2.107 12 Q HA -0.065 4.275 4.340 0.001 0.000 0.195 12 Q C 2.101 178.135 176.000 0.056 0.000 0.964 12 Q CA 1.072 56.912 55.803 0.062 0.000 0.833 12 Q CB -0.151 28.625 28.738 0.063 0.000 0.910 12 Q HN 0.644 nan 8.270 nan 0.000 0.465 13 E N 1.461 121.691 120.200 0.049 0.000 2.333 13 E HA -0.176 4.174 4.350 0.001 0.000 0.198 13 E C 1.778 178.389 176.600 0.018 0.000 1.007 13 E CA 0.810 57.242 56.400 0.053 0.000 0.845 13 E CB 0.048 29.759 29.700 0.018 0.000 0.766 13 E HN 0.033 nan 8.360 nan 0.000 0.507 14 K N 0.201 120.595 120.400 -0.009 0.000 2.103 14 K HA -0.200 4.120 4.320 0.001 0.000 0.207 14 K C 1.654 178.248 176.600 -0.009 0.000 1.048 14 K CA 1.340 57.616 56.287 -0.018 0.000 0.930 14 K CB 0.010 32.526 32.500 0.026 0.000 0.716 14 K HN 0.199 nan 8.250 nan 0.000 0.444 15 Q N 0.982 120.782 119.800 -0.001 0.000 2.084 15 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 15 Q C 1.777 177.729 176.000 -0.080 0.000 0.978 15 Q CA 1.372 57.161 55.803 -0.022 0.000 0.844 15 Q CB -0.335 28.405 28.738 0.004 0.000 0.898 15 Q HN 0.465 nan 8.270 nan 0.000 0.426 16 D N -0.351 120.001 120.400 -0.079 0.000 2.178 16 D HA -0.110 4.530 4.640 0.001 0.000 0.202 16 D C 1.699 177.586 176.300 -0.688 0.000 0.974 16 D CA 0.516 54.362 54.000 -0.257 0.000 0.841 16 D CB -0.136 40.711 40.800 0.078 0.000 0.953 16 D HN 0.132 nan 8.370 nan 0.000 0.478 17 F N 1.734 121.348 119.950 -0.561 0.000 2.074 17 F HA -0.167 4.361 4.527 0.001 0.000 0.293 17 F C 2.330 178.011 175.800 -0.198 0.000 1.116 17 F CA 0.890 58.551 58.000 -0.564 0.000 1.212 17 F CB -0.489 38.258 39.000 -0.421 0.000 0.998 17 F HN -0.279 nan 8.300 nan 0.000 0.471 18 V N 0.590 120.429 119.914 -0.124 0.000 2.392 18 V HA -0.345 3.776 4.120 0.001 0.000 0.249 18 V C 2.237 178.284 176.094 -0.080 0.000 1.059 18 V CA 2.245 64.476 62.300 -0.115 0.000 1.051 18 V CB -0.854 30.839 31.823 -0.217 0.000 0.658 18 V HN 0.441 nan 8.190 nan 0.000 0.455 19 Q N -1.040 118.670 119.800 -0.150 0.000 2.291 19 Q HA -0.219 4.122 4.340 0.001 0.000 0.205 19 Q C 2.134 178.032 176.000 -0.170 0.000 0.970 19 Q CA 1.401 57.121 55.803 -0.139 0.000 0.876 19 Q CB -0.198 28.458 28.738 -0.135 0.000 0.935 19 Q HN 0.771 nan 8.270 nan 0.000 0.455 20 H N -0.252 118.587 119.070 -0.384 0.000 2.495 20 H HA -0.101 4.455 4.556 0.001 0.000 0.287 20 H C 1.450 176.508 175.328 -0.450 0.000 1.033 20 H CA 0.742 56.557 56.048 -0.387 0.000 1.307 20 H CB -0.106 29.367 29.762 -0.481 0.000 1.401 20 H HN 0.216 nan 8.280 nan 0.000 0.555 21 F N 1.289 120.807 119.950 -0.719 0.000 2.115 21 F HA -0.303 4.224 4.527 0.001 0.000 0.300 21 F C 2.641 178.006 175.800 -0.724 0.000 1.092 21 F CA 1.887 59.212 58.000 -1.124 0.000 1.245 21 F CB -0.826 37.575 39.000 -0.998 0.000 0.995 21 F HN 0.298 nan 8.300 nan 0.000 0.481 22 S N -0.608 114.787 115.700 -0.509 0.000 2.400 22 S HA -0.323 4.148 4.470 0.001 0.000 0.232 22 S C 2.059 176.361 174.600 -0.497 0.000 1.025 22 S CA 1.443 59.368 58.200 -0.458 0.000 0.993 22 S CB -0.923 62.140 63.200 -0.228 0.000 0.808 22 S HN 0.746 nan 8.310 nan 0.000 0.478 23 Q N 0.136 119.616 119.800 -0.533 0.000 2.137 23 Q HA -0.005 4.335 4.340 0.001 0.000 0.198 23 Q C 2.020 177.709 176.000 -0.518 0.000 0.960 23 Q CA 0.919 56.444 55.803 -0.463 0.000 0.847 23 Q CB -0.082 28.368 28.738 -0.480 0.000 0.915 23 Q HN 0.506 nan 8.270 nan 0.000 0.448 24 I N 0.508 120.625 120.570 -0.756 0.000 2.163 24 I HA -0.243 3.928 4.170 0.001 0.000 0.243 24 I C 2.393 178.170 176.117 -0.567 0.000 1.085 24 I CA 0.968 61.875 61.300 -0.654 0.000 1.347 24 I CB -1.186 36.291 38.000 -0.871 0.000 1.044 24 I HN 0.114 nan 8.210 nan 0.000 0.408 25 V N 0.994 120.435 119.914 -0.789 0.000 2.295 25 V HA -0.280 3.840 4.120 0.001 0.000 0.246 25 V C 2.772 178.652 176.094 -0.357 0.000 1.049 25 V CA 1.983 63.919 62.300 -0.607 0.000 1.024 25 V CB -0.823 30.563 31.823 -0.728 0.000 0.648 25 V HN 0.406 nan 8.190 nan 0.000 0.447 26 R N 0.045 120.347 120.500 -0.330 0.000 2.094 26 R HA -0.186 4.155 4.340 0.001 0.000 0.239 26 R C 2.231 178.436 176.300 -0.159 0.000 1.137 26 R CA 2.312 58.286 56.100 -0.210 0.000 0.943 26 R CB -0.495 29.691 30.300 -0.189 0.000 0.850 26 R HN 0.398 nan 8.270 nan 0.000 0.433 27 V N 1.473 121.296 119.914 -0.152 0.000 2.392 27 V HA -0.249 3.871 4.120 0.001 0.000 0.249 27 V C 2.396 178.441 176.094 -0.081 0.000 1.059 27 V CA 1.701 63.949 62.300 -0.087 0.000 1.051 27 V CB -0.393 31.426 31.823 -0.006 0.000 0.658 27 V HN 0.360 nan 8.190 nan 0.000 0.455 28 L N 0.464 121.619 121.223 -0.114 0.000 2.156 28 L HA -0.059 4.282 4.340 0.001 0.000 0.208 28 L C 1.959 178.780 176.870 -0.081 0.000 1.095 28 L CA 1.709 56.493 54.840 -0.094 0.000 0.770 28 L CB -0.605 41.379 42.059 -0.126 0.000 0.914 28 L HN 0.539 nan 8.230 nan 0.000 0.439 29 T N -4.682 109.812 114.554 -0.101 0.000 3.240 29 T HA 0.165 4.515 4.350 0.001 0.000 0.248 29 T C 0.802 175.465 174.700 -0.062 0.000 0.929 29 T CA -0.232 61.823 62.100 -0.075 0.000 0.939 29 T CB 0.609 69.424 68.868 -0.088 0.000 1.114 29 T HN 0.012 nan 8.240 nan 0.000 0.558 30 E N 1.678 121.846 120.200 -0.054 0.000 2.330 30 E HA -0.004 4.346 4.350 0.001 0.000 0.200 30 E C 1.794 178.379 176.600 -0.026 0.000 0.922 30 E CA 0.493 56.865 56.400 -0.048 0.000 0.935 30 E CB 0.084 29.749 29.700 -0.059 0.000 0.917 30 E HN 0.600 nan 8.360 nan 0.000 0.491 31 D N 0.754 121.150 120.400 -0.006 0.000 2.351 31 D HA -0.228 4.413 4.640 0.001 0.000 0.216 31 D C 1.390 177.728 176.300 0.063 0.000 0.968 31 D CA 0.619 54.642 54.000 0.038 0.000 0.899 31 D CB -0.114 40.723 40.800 0.061 0.000 0.907 31 D HN 0.378 nan 8.370 nan 0.000 0.514 32 E N -0.488 119.728 120.200 0.027 0.000 2.338 32 E HA -0.143 4.207 4.350 0.001 0.000 0.197 32 E C 1.872 178.479 176.600 0.013 0.000 1.007 32 E CA 0.223 56.641 56.400 0.031 0.000 0.849 32 E CB 0.047 29.750 29.700 0.005 0.000 0.774 32 E HN 0.207 nan 8.360 nan 0.000 0.506 33 M N 0.034 119.625 119.600 -0.015 0.000 2.218 33 M HA -0.084 4.397 4.480 0.001 0.000 0.262 33 M C 2.372 178.623 176.300 -0.082 0.000 1.081 33 M CA 1.790 57.063 55.300 -0.045 0.000 1.100 33 M CB -1.320 31.247 32.600 -0.056 0.000 1.258 33 M HN 0.254 nan 8.290 nan 0.000 0.438 34 G N -0.698 108.009 108.800 -0.156 0.000 2.708 34 G HA2 -0.114 3.846 3.960 0.001 0.000 0.210 34 G HA3 -0.114 3.846 3.960 0.001 0.000 0.210 34 G C 0.351 174.938 174.900 -0.522 0.000 1.141 34 G CA 0.462 45.371 45.100 -0.319 0.000 0.788 34 G HN 0.538 nan 8.290 nan 0.000 0.531 35 H N -0.921 118.139 119.070 -0.017 0.000 2.597 35 H HA 0.192 4.748 4.556 0.001 0.000 0.225 35 H C -2.017 173.303 175.328 -0.013 0.000 1.422 35 H CA -1.392 54.648 56.048 -0.014 0.000 1.335 35 H CB 1.435 31.189 29.762 -0.014 0.000 1.783 35 H HN 0.108 nan 8.280 nan 0.000 0.513 36 P HA -0.165 nan 4.420 nan 0.000 0.223 36 P C 1.464 178.790 177.300 0.044 0.000 1.144 36 P CA 1.148 64.271 63.100 0.038 0.000 0.783 36 P CB 0.341 32.049 31.700 0.014 0.000 0.771 37 E N 0.616 120.854 120.200 0.063 0.000 2.110 37 E HA -0.161 4.189 4.350 0.001 0.000 0.193 37 E C 1.563 178.181 176.600 0.030 0.000 0.988 37 E CA 1.098 57.524 56.400 0.044 0.000 0.804 37 E CB -1.003 28.727 29.700 0.050 0.000 0.745 37 E HN 0.372 nan 8.360 nan 0.000 0.458 38 I N -1.661 118.930 120.570 0.035 0.000 3.855 38 I HA 0.403 4.574 4.170 0.001 0.000 0.327 38 I C 1.736 177.866 176.117 0.021 0.000 1.359 38 I CA -0.046 61.264 61.300 0.017 0.000 1.142 38 I CB 0.208 38.207 38.000 -0.001 0.000 1.041 38 I HN -0.001 nan 8.210 nan 0.000 0.403 39 G N 1.879 110.694 108.800 0.025 0.000 2.476 39 G HA2 -0.260 3.700 3.960 0.001 0.000 0.218 39 G HA3 -0.260 3.700 3.960 0.001 0.000 0.218 39 G C 1.139 176.048 174.900 0.016 0.000 1.164 39 G CA 1.266 46.378 45.100 0.019 0.000 0.768 39 G HN 0.398 nan 8.290 nan 0.000 0.560 40 D N 0.801 121.211 120.400 0.017 0.000 2.219 40 D HA 0.023 4.663 4.640 0.001 0.000 0.205 40 D C 2.722 179.037 176.300 0.025 0.000 0.970 40 D CA 1.046 55.058 54.000 0.020 0.000 0.851 40 D CB -0.284 40.527 40.800 0.020 0.000 0.943 40 D HN 0.342 nan 8.370 nan 0.000 0.488 41 A N 0.924 123.757 122.820 0.021 0.000 1.897 41 A HA -0.095 4.226 4.320 0.001 0.000 0.215 41 A C 2.106 179.702 177.584 0.020 0.000 1.181 41 A CA 0.590 52.641 52.037 0.023 0.000 0.620 41 A CB -0.330 18.679 19.000 0.015 0.000 0.821 41 A HN 0.088 nan 8.150 nan 0.000 0.443 42 I N 0.222 120.799 120.570 0.012 0.000 2.361 42 I HA -0.208 3.962 4.170 0.001 0.000 0.251 42 I C 2.823 178.941 176.117 0.002 0.000 1.133 42 I CA 1.332 62.633 61.300 0.002 0.000 1.413 42 I CB -1.574 36.425 38.000 -0.002 0.000 1.073 42 I HN 0.361 nan 8.210 nan 0.000 0.424 43 A N 0.967 123.795 122.820 0.012 0.000 1.898 43 A HA -0.227 4.094 4.320 0.001 0.000 0.216 43 A C 2.444 180.050 177.584 0.036 0.000 1.181 43 A CA 1.734 53.782 52.037 0.017 0.000 0.620 43 A CB -0.497 18.517 19.000 0.023 0.000 0.819 43 A HN 0.317 nan 8.150 nan 0.000 0.442 44 R N -0.193 120.338 120.500 0.051 0.000 2.081 44 R HA -0.093 4.247 4.340 0.001 0.000 0.235 44 R C 1.856 178.195 176.300 0.065 0.000 1.131 44 R CA 1.768 57.920 56.100 0.087 0.000 0.960 44 R CB -0.986 29.373 30.300 0.098 0.000 0.856 44 R HN 0.404 nan 8.270 nan 0.000 0.436 45 L N 1.206 122.447 121.223 0.030 0.000 2.012 45 L HA -0.137 4.204 4.340 0.001 0.000 0.210 45 L C 2.218 179.070 176.870 -0.029 0.000 1.073 45 L CA 2.287 57.127 54.840 -0.001 0.000 0.748 45 L CB -0.803 41.249 42.059 -0.012 0.000 0.891 45 L HN 0.350 nan 8.230 nan 0.000 0.431 46 K N -0.525 119.858 120.400 -0.028 0.000 2.063 46 K HA -0.281 4.039 4.320 0.001 0.000 0.208 46 K C 2.182 178.771 176.600 -0.020 0.000 1.048 46 K CA 2.009 58.268 56.287 -0.046 0.000 0.928 46 K CB -0.288 32.185 32.500 -0.045 0.000 0.713 46 K HN 0.572 nan 8.250 nan 0.000 0.442 47 E N -0.018 120.188 120.200 0.010 0.000 2.110 47 E HA -0.156 4.194 4.350 0.001 0.000 0.193 47 E C 1.847 178.371 176.600 -0.127 0.000 0.988 47 E CA 1.237 57.657 56.400 0.033 0.000 0.804 47 E CB 0.169 29.949 29.700 0.134 0.000 0.745 47 E HN 0.183 nan 8.360 nan 0.000 0.458 48 V N 1.147 120.930 119.914 -0.219 0.000 2.358 48 V HA -0.265 3.855 4.120 0.001 0.000 0.246 48 V C 2.416 178.335 176.094 -0.291 0.000 1.047 48 V CA 1.412 63.404 62.300 -0.513 0.000 1.035 48 V CB -0.448 31.203 31.823 -0.285 0.000 0.658 48 V HN 0.307 nan 8.190 nan 0.000 0.452 49 L N -0.230 120.935 121.223 -0.097 0.000 1.994 49 L HA -0.207 4.133 4.340 0.001 0.000 0.208 49 L C 2.666 179.640 176.870 0.172 0.000 1.071 49 L CA 1.899 56.767 54.840 0.047 0.000 0.745 49 L CB -0.665 41.413 42.059 0.032 0.000 0.892 49 L HN 0.373 nan 8.230 nan 0.000 0.431 50 E N -1.074 119.222 120.200 0.160 0.000 2.110 50 E HA -0.265 4.085 4.350 0.001 0.000 0.193 50 E C 2.036 178.668 176.600 0.054 0.000 0.988 50 E CA 1.429 57.941 56.400 0.188 0.000 0.804 50 E CB -0.182 29.611 29.700 0.155 0.000 0.745 50 E HN 0.450 nan 8.360 nan 0.000 0.458 51 Y N 1.615 121.852 120.300 -0.104 0.000 2.220 51 Y HA -0.078 4.472 4.550 0.001 0.000 0.291 51 Y C 1.792 177.632 175.900 -0.099 0.000 1.129 51 Y CA 1.357 59.394 58.100 -0.104 0.000 1.161 51 Y CB 0.261 38.593 38.460 -0.214 0.000 0.997 51 Y HN -0.023 nan 8.280 nan 0.000 0.522 52 N N -0.888 117.823 118.700 0.017 0.000 2.388 52 N HA 0.102 4.842 4.740 0.001 0.000 0.176 52 N C 1.450 176.984 175.510 0.039 0.000 1.062 52 N CA 0.866 53.935 53.050 0.032 0.000 0.895 52 N CB 0.130 38.600 38.487 -0.028 0.000 1.018 52 N HN 0.328 nan 8.380 nan 0.000 0.456 53 A N 0.436 123.282 122.820 0.043 0.000 2.195 53 A HA 0.226 4.547 4.320 0.001 0.000 0.210 53 A C 0.665 178.290 177.584 0.067 0.000 1.165 53 A CA 0.278 52.392 52.037 0.127 0.000 0.806 53 A CB 0.290 19.442 19.000 0.252 0.000 0.847 53 A HN -0.005 nan 8.150 nan 0.000 0.482 54 I N -1.212 119.297 120.570 -0.102 0.000 2.493 54 I HA 0.568 4.739 4.170 0.001 0.000 0.298 54 I C 1.214 177.299 176.117 -0.053 0.000 0.998 54 I CA 0.703 61.964 61.300 -0.065 0.000 1.137 54 I CB 0.927 38.777 38.000 -0.249 0.000 1.310 54 I HN 0.357 nan 8.210 nan 0.000 0.445 55 G N 3.757 112.547 108.800 -0.017 0.000 2.255 55 G HA2 -0.128 3.833 3.960 0.001 0.000 0.196 55 G HA3 -0.128 3.833 3.960 0.001 0.000 0.196 55 G C 0.461 175.235 174.900 -0.210 0.000 0.998 55 G CA -0.143 44.899 45.100 -0.098 0.000 0.656 55 G HN 0.964 nan 8.290 nan 0.000 0.490 56 G N -0.159 108.384 108.800 -0.428 0.000 2.582 56 G HA2 0.542 4.503 3.960 0.001 0.000 0.232 56 G HA3 0.542 4.503 3.960 0.001 0.000 0.232 56 G C 0.751 175.242 174.900 -0.681 0.000 1.458 56 G CA 0.464 45.288 45.100 -0.460 0.000 1.062 56 G HN 0.299 nan 8.290 nan 0.000 0.566 57 K N -1.373 118.706 120.400 -0.535 0.000 2.360 57 K HA 0.213 4.533 4.320 0.001 0.000 0.196 57 K C -0.265 176.192 176.600 -0.238 0.000 1.049 57 K CA -0.155 55.938 56.287 -0.322 0.000 1.049 57 K CB 0.354 32.786 32.500 -0.113 0.000 0.881 57 K HN 0.493 nan 8.250 nan 0.000 0.542 58 Y N -0.306 119.934 120.300 -0.100 0.000 4.604 58 Y HA -0.343 4.207 4.550 0.001 0.000 0.230 58 Y C 0.942 176.657 175.900 -0.309 0.000 1.066 58 Y CA 0.157 58.127 58.100 -0.218 0.000 1.990 58 Y CB -2.616 35.715 38.460 -0.215 0.000 1.619 58 Y HN 0.202 nan 8.280 nan 0.000 0.649 59 N N 0.713 119.350 118.700 -0.106 0.000 2.166 59 N HA -0.126 4.615 4.740 0.001 0.000 0.186 59 N C 1.807 177.197 175.510 -0.201 0.000 1.019 59 N CA 1.763 54.771 53.050 -0.069 0.000 0.856 59 N CB -0.199 38.264 38.487 -0.041 0.000 0.993 59 N HN 0.625 nan 8.380 nan 0.000 0.426 60 R N 0.096 120.446 120.500 -0.250 0.000 2.066 60 R HA -0.018 4.323 4.340 0.001 0.000 0.232 60 R C 2.411 178.545 176.300 -0.276 0.000 1.131 60 R CA 1.326 57.261 56.100 -0.273 0.000 0.955 60 R CB -0.640 29.536 30.300 -0.206 0.000 0.851 60 R HN 0.209 nan 8.270 nan 0.000 0.432 61 G N 1.258 109.862 108.800 -0.327 0.000 2.421 61 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 61 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 61 G C 1.460 175.859 174.900 -0.835 0.000 1.171 61 G CA 0.421 45.239 45.100 -0.470 0.000 0.775 61 G HN 0.110 nan 8.290 nan 0.000 0.543 62 L N 0.601 121.195 121.223 -1.048 0.000 2.127 62 L HA -0.098 4.242 4.340 0.001 0.000 0.211 62 L C 3.138 179.614 176.870 -0.657 0.000 1.089 62 L CA 1.393 55.640 54.840 -0.988 0.000 0.757 62 L CB -0.593 40.886 42.059 -0.967 0.000 0.899 62 L HN 0.171 nan 8.230 nan 0.000 0.434 63 T N -0.731 113.547 114.554 -0.459 0.000 2.788 63 T HA -0.154 4.197 4.350 0.001 0.000 0.268 63 T C 2.012 176.591 174.700 -0.201 0.000 1.044 63 T CA 1.310 63.260 62.100 -0.249 0.000 1.139 63 T CB -0.158 68.615 68.868 -0.158 0.000 0.867 63 T HN 0.078 nan 8.240 nan 0.000 0.454 64 V N 1.298 121.091 119.914 -0.203 0.000 2.255 64 V HA -0.177 3.943 4.120 0.001 0.000 0.247 64 V C 2.654 178.715 176.094 -0.056 0.000 1.051 64 V CA 1.526 63.759 62.300 -0.111 0.000 1.018 64 V CB -0.828 30.956 31.823 -0.065 0.000 0.641 64 V HN 0.324 nan 8.190 nan 0.000 0.445 65 V N -0.384 119.482 119.914 -0.081 0.000 2.261 65 V HA -0.236 3.885 4.120 0.001 0.000 0.246 65 V C 2.427 178.541 176.094 0.034 0.000 1.047 65 V CA 2.015 64.332 62.300 0.028 0.000 1.015 65 V CB -0.622 31.251 31.823 0.082 0.000 0.642 65 V HN 0.389 nan 8.190 nan 0.000 0.446 66 V N 0.413 120.270 119.914 -0.095 0.000 2.287 66 V HA -0.307 3.814 4.120 0.001 0.000 0.248 66 V C 2.737 178.805 176.094 -0.044 0.000 1.053 66 V CA 2.288 64.542 62.300 -0.076 0.000 1.027 66 V CB -1.207 30.544 31.823 -0.120 0.000 0.646 66 V HN 0.575 nan 8.190 nan 0.000 0.447 67 A N -0.736 122.049 122.820 -0.058 0.000 1.933 67 A HA -0.226 4.094 4.320 0.001 0.000 0.218 67 A C 2.092 179.652 177.584 -0.040 0.000 1.175 67 A CA 1.921 53.907 52.037 -0.084 0.000 0.628 67 A CB -0.687 18.241 19.000 -0.120 0.000 0.814 67 A HN 0.545 nan 8.150 nan 0.000 0.444 68 F N 0.812 120.685 119.950 -0.129 0.000 2.069 68 F HA -0.173 4.355 4.527 0.001 0.000 0.298 68 F C 2.335 178.074 175.800 -0.103 0.000 1.113 68 F CA 1.955 59.885 58.000 -0.117 0.000 1.214 68 F CB -0.359 38.574 39.000 -0.111 0.000 0.978 68 F HN 0.118 nan 8.300 nan 0.000 0.474 69 R N 0.247 120.639 120.500 -0.180 0.000 2.105 69 R HA -0.160 4.180 4.340 0.001 0.000 0.239 69 R C 2.051 178.206 176.300 -0.242 0.000 1.135 69 R CA 1.898 57.838 56.100 -0.265 0.000 0.967 69 R CB -0.463 29.786 30.300 -0.084 0.000 0.861 69 R HN 0.485 nan 8.270 nan 0.000 0.442 70 E N 0.093 120.188 120.200 -0.174 0.000 2.299 70 E HA -0.071 4.279 4.350 0.001 0.000 0.193 70 E C 1.736 178.231 176.600 -0.174 0.000 0.998 70 E CA 0.595 56.905 56.400 -0.150 0.000 0.851 70 E CB 0.184 29.811 29.700 -0.121 0.000 0.795 70 E HN 0.313 nan 8.360 nan 0.000 0.492 71 L N 0.462 121.557 121.223 -0.213 0.000 2.416 71 L HA 0.095 4.435 4.340 0.001 0.000 0.216 71 L C 0.395 177.130 176.870 -0.225 0.000 1.098 71 L CA 0.069 54.793 54.840 -0.194 0.000 0.840 71 L CB 0.742 42.702 42.059 -0.166 0.000 0.981 71 L HN -0.101 nan 8.230 nan 0.000 0.462 72 V N 0.715 120.408 119.914 -0.370 0.000 2.398 72 V HA 0.135 4.255 4.120 0.001 0.000 0.286 72 V C 0.009 175.925 176.094 -0.296 0.000 1.026 72 V CA -1.021 61.050 62.300 -0.382 0.000 0.868 72 V CB 1.368 32.765 31.823 -0.709 0.000 0.982 72 V HN 0.186 nan 8.190 nan 0.000 0.443 73 E N 6.045 126.138 120.200 -0.180 0.000 2.502 73 E HA -0.035 4.316 4.350 0.001 0.000 0.261 73 E C -1.667 174.853 176.600 -0.134 0.000 0.974 73 E CA -0.977 55.346 56.400 -0.128 0.000 0.936 73 E CB 0.379 30.031 29.700 -0.080 0.000 0.926 73 E HN 0.454 nan 8.360 nan 0.000 0.459 74 P HA -0.240 nan 4.420 nan 0.000 0.218 74 P C 1.202 178.463 177.300 -0.064 0.000 1.146 74 P CA 1.205 64.251 63.100 -0.090 0.000 0.813 74 P CB 0.108 31.769 31.700 -0.066 0.000 0.778 75 R N 0.318 120.787 120.500 -0.052 0.000 2.276 75 R HA 0.021 4.362 4.340 0.001 0.000 0.203 75 R C 1.019 177.304 176.300 -0.025 0.000 1.017 75 R CA 1.325 57.406 56.100 -0.032 0.000 1.010 75 R CB -0.796 29.490 30.300 -0.024 0.000 0.900 75 R HN 0.163 nan 8.270 nan 0.000 0.469 76 K N 0.731 121.108 120.400 -0.038 0.000 2.372 76 K HA 0.170 4.490 4.320 0.001 0.000 0.200 76 K C 0.094 176.692 176.600 -0.003 0.000 1.022 76 K CA -0.038 56.241 56.287 -0.014 0.000 1.125 76 K CB 0.665 33.155 32.500 -0.016 0.000 0.855 76 K HN 0.217 nan 8.250 nan 0.000 0.524 77 Q N 2.537 122.318 119.800 -0.033 0.000 3.041 77 Q HA 0.014 4.355 4.340 0.001 0.000 0.372 77 Q C -0.644 175.365 176.000 0.015 0.000 1.241 77 Q CA -0.317 55.483 55.803 -0.005 0.000 1.010 77 Q CB 0.246 28.937 28.738 -0.078 0.000 1.467 77 Q HN 0.318 nan 8.270 nan 0.000 0.462 78 D N -0.824 119.595 120.400 0.031 0.000 2.363 78 D HA 0.006 4.646 4.640 0.001 0.000 0.240 78 D C 0.843 177.137 176.300 -0.010 0.000 1.236 78 D CA 0.015 54.022 54.000 0.012 0.000 0.927 78 D CB 1.009 41.821 40.800 0.020 0.000 1.150 78 D HN 0.179 nan 8.370 nan 0.000 0.458 79 A N 0.837 123.643 122.820 -0.023 0.000 1.986 79 A HA -0.245 4.075 4.320 0.001 0.000 0.220 79 A C 1.666 179.213 177.584 -0.062 0.000 1.171 79 A CA 1.894 53.899 52.037 -0.053 0.000 0.640 79 A CB -0.501 18.487 19.000 -0.020 0.000 0.811 79 A HN 0.586 nan 8.150 nan 0.000 0.451 80 D N -0.756 119.635 120.400 -0.015 0.000 2.123 80 D HA -0.027 4.613 4.640 0.001 0.000 0.200 80 D C 2.299 178.595 176.300 -0.006 0.000 0.976 80 D CA 1.394 55.398 54.000 0.007 0.000 0.831 80 D CB -0.237 40.581 40.800 0.029 0.000 0.974 80 D HN 0.339 nan 8.370 nan 0.000 0.469 81 S N -0.037 115.674 115.700 0.019 0.000 2.382 81 S HA -0.054 4.417 4.470 0.001 0.000 0.228 81 S C 2.050 176.559 174.600 -0.151 0.000 1.027 81 S CA 0.575 58.805 58.200 0.050 0.000 0.991 81 S CB -0.132 63.216 63.200 0.246 0.000 0.823 81 S HN 0.251 nan 8.310 nan 0.000 0.469 82 L N 0.949 122.071 121.223 -0.168 0.000 2.156 82 L HA -0.083 4.257 4.340 0.001 0.000 0.208 82 L C 2.656 179.107 176.870 -0.699 0.000 1.095 82 L CA 1.016 55.592 54.840 -0.440 0.000 0.770 82 L CB -0.529 41.248 42.059 -0.470 0.000 0.914 82 L HN 0.308 nan 8.230 nan 0.000 0.439 83 Q N 0.816 120.364 119.800 -0.419 0.000 2.050 83 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 83 Q C 2.324 178.204 176.000 -0.200 0.000 0.980 83 Q CA 1.647 57.294 55.803 -0.259 0.000 0.840 83 Q CB 0.013 28.762 28.738 0.017 0.000 0.898 83 Q HN 0.290 nan 8.270 nan 0.000 0.424 84 R N -0.279 120.134 120.500 -0.145 0.000 2.096 84 R HA -0.071 4.269 4.340 0.001 0.000 0.235 84 R C 2.316 178.478 176.300 -0.229 0.000 1.127 84 R CA 1.002 57.040 56.100 -0.103 0.000 0.968 84 R CB -0.482 29.824 30.300 0.009 0.000 0.861 84 R HN 0.368 nan 8.270 nan 0.000 0.440 85 A N 0.867 123.406 122.820 -0.469 0.000 1.877 85 A HA -0.177 4.144 4.320 0.001 0.000 0.216 85 A C 1.633 179.161 177.584 -0.094 0.000 1.186 85 A CA 1.081 52.804 52.037 -0.523 0.000 0.620 85 A CB -0.745 17.714 19.000 -0.902 0.000 0.822 85 A HN 0.377 nan 8.150 nan 0.000 0.443 86 W N 0.493 121.680 121.300 -0.190 0.000 2.363 86 W HA -0.067 4.594 4.660 0.001 0.000 0.296 86 W C 2.545 179.098 176.519 0.057 0.000 1.212 86 W CA 1.468 58.766 57.345 -0.078 0.000 1.260 86 W CB -1.610 27.549 29.460 -0.502 0.000 1.131 86 W HN 0.327 nan 8.180 nan 0.000 0.530 87 T N 0.616 115.255 114.554 0.141 0.000 2.701 87 T HA -0.142 4.209 4.350 0.001 0.000 0.263 87 T C 2.045 176.813 174.700 0.114 0.000 1.040 87 T CA 1.897 64.023 62.100 0.043 0.000 1.147 87 T CB -0.706 67.902 68.868 -0.433 0.000 0.865 87 T HN -0.155 nan 8.240 nan 0.000 0.426 88 V N 1.483 121.443 119.914 0.076 0.000 2.469 88 V HA -0.127 3.994 4.120 0.001 0.000 0.251 88 V C 2.810 179.048 176.094 0.240 0.000 1.064 88 V CA 1.930 64.314 62.300 0.140 0.000 1.066 88 V CB -1.336 30.559 31.823 0.121 0.000 0.667 88 V HN 0.618 nan 8.190 nan 0.000 0.461 89 G N -1.627 107.321 108.800 0.246 0.000 2.418 89 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 89 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 89 G C 1.355 176.468 174.900 0.354 0.000 1.158 89 G CA 0.467 45.732 45.100 0.275 0.000 0.771 89 G HN 0.597 nan 8.290 nan 0.000 0.545 90 W N -0.006 121.505 121.300 0.351 0.000 2.519 90 W HA 0.026 4.687 4.660 0.001 0.000 0.266 90 W C 2.610 179.216 176.519 0.144 0.000 1.253 90 W CA 0.158 57.630 57.345 0.212 0.000 1.274 90 W CB -0.155 29.298 29.460 -0.012 0.000 1.114 90 W HN 0.168 nan 8.180 nan 0.000 0.596 91 C N -1.092 118.375 119.300 0.279 0.000 2.440 91 C HA -0.168 4.293 4.460 0.001 0.000 0.278 91 C C 2.615 177.761 174.990 0.260 0.000 1.295 91 C CA 0.979 60.038 59.018 0.069 0.000 1.738 91 C CB -1.238 26.311 27.740 -0.318 0.000 1.987 91 C HN 0.137 nan 8.230 nan 0.000 0.492 92 V N 0.926 121.088 119.914 0.412 0.000 2.407 92 V HA -0.170 3.951 4.120 0.001 0.000 0.248 92 V C 2.478 178.728 176.094 0.261 0.000 1.055 92 V CA 1.768 64.298 62.300 0.382 0.000 1.049 92 V CB -0.644 31.305 31.823 0.210 0.000 0.662 92 V HN 0.531 nan 8.190 nan 0.000 0.455 93 E N 0.059 120.400 120.200 0.234 0.000 2.150 93 E HA -0.095 4.256 4.350 0.001 0.000 0.193 93 E C 2.212 178.967 176.600 0.258 0.000 0.985 93 E CA 0.879 57.414 56.400 0.224 0.000 0.814 93 E CB -0.157 29.659 29.700 0.192 0.000 0.752 93 E HN 0.524 nan 8.360 nan 0.000 0.466 94 L N 0.226 121.603 121.223 0.257 0.000 2.109 94 L HA -0.150 4.191 4.340 0.001 0.000 0.207 94 L C 2.523 179.436 176.870 0.073 0.000 1.086 94 L CA 0.419 55.357 54.840 0.163 0.000 0.760 94 L CB -0.374 41.739 42.059 0.090 0.000 0.910 94 L HN 0.144 nan 8.230 nan 0.000 0.437 95 L N 0.272 121.525 121.223 0.050 0.000 2.012 95 L HA -0.256 4.084 4.340 0.001 0.000 0.210 95 L C 2.602 179.267 176.870 -0.341 0.000 1.073 95 L CA 1.864 56.618 54.840 -0.144 0.000 0.748 95 L CB -0.571 41.500 42.059 0.020 0.000 0.891 95 L HN 0.243 nan 8.230 nan 0.000 0.431 96 Q N -0.288 119.520 119.800 0.013 0.000 2.096 96 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 96 Q C 2.086 178.155 176.000 0.115 0.000 0.982 96 Q CA 2.252 58.154 55.803 0.164 0.000 0.850 96 Q CB -0.468 28.427 28.738 0.262 0.000 0.901 96 Q HN 0.570 nan 8.270 nan 0.000 0.422 97 A N -0.277 122.609 122.820 0.111 0.000 1.930 97 A HA -0.083 4.237 4.320 0.001 0.000 0.217 97 A C 1.936 179.602 177.584 0.136 0.000 1.175 97 A CA 1.185 53.296 52.037 0.124 0.000 0.627 97 A CB -0.973 18.105 19.000 0.129 0.000 0.815 97 A HN 0.608 nan 8.150 nan 0.000 0.443 98 F N 0.434 120.330 119.950 -0.090 0.000 2.095 98 F HA -0.162 4.366 4.527 0.001 0.000 0.298 98 F C 1.763 177.580 175.800 0.028 0.000 1.104 98 F CA 1.362 59.307 58.000 -0.092 0.000 1.232 98 F CB -0.720 38.135 39.000 -0.242 0.000 0.987 98 F HN 0.193 nan 8.300 nan 0.000 0.475 99 F N 1.156 120.947 119.950 -0.265 0.000 2.075 99 F HA -0.139 4.389 4.527 0.001 0.000 0.297 99 F C 2.333 178.021 175.800 -0.188 0.000 1.113 99 F CA 1.620 59.377 58.000 -0.406 0.000 1.218 99 F CB -1.775 37.034 39.000 -0.319 0.000 0.984 99 F HN 0.164 nan 8.300 nan 0.000 0.472 100 L N -1.060 120.255 121.223 0.154 0.000 2.046 100 L HA -0.088 4.253 4.340 0.001 0.000 0.208 100 L C 2.022 178.966 176.870 0.123 0.000 1.077 100 L CA 1.443 56.363 54.840 0.132 0.000 0.747 100 L CB -1.814 40.334 42.059 0.148 0.000 0.896 100 L HN -0.054 nan 8.230 nan 0.000 0.432 101 V N 0.918 120.914 119.914 0.137 0.000 2.295 101 V HA -0.280 3.840 4.120 0.001 0.000 0.246 101 V C 3.055 179.215 176.094 0.110 0.000 1.049 101 V CA 1.969 64.382 62.300 0.188 0.000 1.024 101 V CB -1.383 30.573 31.823 0.221 0.000 0.648 101 V HN 0.673 nan 8.190 nan 0.000 0.447 102 A N -0.247 122.592 122.820 0.031 0.000 1.898 102 A HA -0.217 4.103 4.320 0.001 0.000 0.216 102 A C 1.977 179.522 177.584 -0.065 0.000 1.181 102 A CA 1.894 53.910 52.037 -0.035 0.000 0.620 102 A CB -0.602 18.325 19.000 -0.121 0.000 0.819 102 A HN 0.532 nan 8.150 nan 0.000 0.442 103 D N 0.319 120.692 120.400 -0.044 0.000 2.144 103 D HA -0.108 4.532 4.640 0.001 0.000 0.199 103 D C 1.285 177.567 176.300 -0.030 0.000 0.984 103 D CA 1.238 55.215 54.000 -0.038 0.000 0.834 103 D CB -0.362 40.431 40.800 -0.012 0.000 0.955 103 D HN 0.364 nan 8.370 nan 0.000 0.465 104 D N 0.208 120.612 120.400 0.007 0.000 2.144 104 D HA -0.077 4.564 4.640 0.001 0.000 0.199 104 D C 2.298 178.487 176.300 -0.185 0.000 0.984 104 D CA 0.381 54.405 54.000 0.040 0.000 0.834 104 D CB -0.148 40.777 40.800 0.207 0.000 0.955 104 D HN 0.276 nan 8.370 nan 0.000 0.465 105 I N 0.508 120.820 120.570 -0.430 0.000 2.142 105 I HA -0.258 3.912 4.170 0.001 0.000 0.240 105 I C 2.506 178.392 176.117 -0.385 0.000 1.078 105 I CA 0.930 61.739 61.300 -0.818 0.000 1.343 105 I CB -0.232 37.448 38.000 -0.533 0.000 1.046 105 I HN -0.054 nan 8.210 nan 0.000 0.405 106 M N 0.589 120.068 119.600 -0.201 0.000 2.279 106 M HA -0.193 4.287 4.480 0.001 0.000 0.264 106 M C 0.962 177.222 176.300 -0.067 0.000 1.062 106 M CA 1.638 56.872 55.300 -0.109 0.000 1.099 106 M CB -0.611 31.945 32.600 -0.073 0.000 1.394 106 M HN 0.371 nan 8.290 nan 0.000 0.426 107 D N -1.955 118.414 120.400 -0.053 0.000 2.402 107 D HA 0.110 4.750 4.640 0.001 0.000 0.216 107 D C -0.011 176.302 176.300 0.022 0.000 1.128 107 D CA -0.066 53.931 54.000 -0.006 0.000 0.833 107 D CB 0.026 40.833 40.800 0.012 0.000 0.971 107 D HN -0.001 nan 8.370 nan 0.000 0.503 108 S N -0.676 115.032 115.700 0.013 0.000 3.614 108 S HA -0.194 4.277 4.470 0.001 0.000 0.360 108 S C 0.230 174.947 174.600 0.194 0.000 1.023 108 S CA 0.507 58.784 58.200 0.129 0.000 1.114 108 S CB -2.061 61.196 63.200 0.095 0.000 0.907 108 S HN 0.472 nan 8.310 nan 0.000 0.470 109 S N 0.083 115.910 115.700 0.212 0.000 2.593 109 S HA 0.409 4.879 4.470 0.001 0.000 0.269 109 S C 1.599 176.324 174.600 0.209 0.000 1.334 109 S CA -0.488 57.822 58.200 0.183 0.000 1.015 109 S CB 0.702 63.999 63.200 0.161 0.000 0.912 109 S HN 0.438 nan 8.310 nan 0.000 0.541 110 L N 0.794 122.080 121.223 0.106 0.000 2.286 110 L HA 0.159 4.500 4.340 0.001 0.000 0.203 110 L C 1.206 178.103 176.870 0.045 0.000 1.068 110 L CA 0.438 55.303 54.840 0.042 0.000 0.811 110 L CB -0.171 41.900 42.059 0.019 0.000 0.989 110 L HN 0.727 nan 8.230 nan 0.000 0.467 111 T N -1.837 112.760 114.554 0.072 0.000 2.901 111 T HA 0.685 5.036 4.350 0.001 0.000 0.293 111 T C -0.797 173.965 174.700 0.103 0.000 1.084 111 T CA -0.799 61.350 62.100 0.082 0.000 1.008 111 T CB 2.970 71.870 68.868 0.054 0.000 1.170 111 T HN 0.020 nan 8.240 nan 0.000 0.509 112 R N 0.388 120.955 120.500 0.111 0.000 2.548 112 R HA 0.606 4.946 4.340 0.001 0.000 0.280 112 R C -0.480 175.861 176.300 0.069 0.000 1.061 112 R CA -0.506 55.658 56.100 0.106 0.000 0.915 112 R CB 0.727 31.123 30.300 0.160 0.000 1.210 112 R HN 0.836 nan 8.270 nan 0.000 0.442 113 R N 3.345 123.868 120.500 0.039 0.000 3.416 113 R HA -0.230 4.110 4.340 0.001 0.000 0.263 113 R C 0.803 177.106 176.300 0.004 0.000 1.053 113 R CA 1.126 57.230 56.100 0.005 0.000 0.705 113 R CB -1.831 28.456 30.300 -0.022 0.000 1.124 113 R HN 1.264 nan 8.270 nan 0.000 0.444 114 G N -1.659 107.152 108.800 0.018 0.000 2.302 114 G HA2 -0.381 3.579 3.960 0.001 0.000 0.263 114 G HA3 -0.381 3.579 3.960 0.001 0.000 0.263 114 G C 0.182 175.098 174.900 0.026 0.000 0.995 114 G CA 1.005 46.115 45.100 0.017 0.000 0.622 114 G HN 0.376 nan 8.290 nan 0.000 0.538 115 Q N 0.025 119.846 119.800 0.035 0.000 2.180 115 Q HA 0.650 4.990 4.340 0.001 0.000 0.241 115 Q C 0.755 176.828 176.000 0.121 0.000 0.970 115 Q CA -1.229 54.611 55.803 0.063 0.000 0.919 115 Q CB 1.217 29.967 28.738 0.020 0.000 1.222 115 Q HN 0.550 nan 8.270 nan 0.000 0.482 116 I N 0.682 121.347 120.570 0.158 0.000 2.648 116 I HA -0.027 4.144 4.170 0.001 0.000 0.284 116 I C -0.332 175.920 176.117 0.224 0.000 1.153 116 I CA -0.293 61.089 61.300 0.135 0.000 1.426 116 I CB 0.512 38.559 38.000 0.078 0.000 1.381 116 I HN 0.524 nan 8.210 nan 0.000 0.571 117 C N 8.193 127.577 119.300 0.140 0.000 2.634 117 C HA -0.104 4.357 4.460 0.001 0.000 0.417 117 C C 1.669 176.780 174.990 0.203 0.000 1.334 117 C CA -0.244 58.916 59.018 0.236 0.000 1.829 117 C CB -0.070 27.823 27.740 0.256 0.000 2.665 117 C HN 1.062 nan 8.230 nan 0.000 0.614 118 W N 2.874 124.262 121.300 0.147 0.000 2.302 118 W HA -0.280 4.381 4.660 0.001 0.000 0.320 118 W C 2.064 178.549 176.519 -0.056 0.000 1.241 118 W CA 2.400 59.696 57.345 -0.082 0.000 1.264 118 W CB -0.547 28.933 29.460 0.033 0.000 1.154 118 W HN 0.997 nan 8.180 nan 0.000 0.483 119 Y N 0.901 121.145 120.300 -0.093 0.000 2.403 119 Y HA -0.104 4.446 4.550 0.001 0.000 0.291 119 Y C 2.196 177.973 175.900 -0.206 0.000 1.143 119 Y CA 1.522 59.490 58.100 -0.219 0.000 1.257 119 Y CB -1.397 37.037 38.460 -0.043 0.000 0.984 119 Y HN -0.017 nan 8.280 nan 0.000 0.550 120 Q N 1.094 120.361 119.800 -0.888 0.000 2.435 120 Q HA 0.011 4.351 4.340 0.001 0.000 0.207 120 Q C 0.194 175.946 176.000 -0.413 0.000 0.956 120 Q CA 0.475 55.833 55.803 -0.742 0.000 0.917 120 Q CB 0.028 28.392 28.738 -0.624 0.000 0.997 120 Q HN 0.452 nan 8.270 nan 0.000 0.497 121 K N 1.831 121.975 120.400 -0.426 0.000 2.436 121 K HA 0.146 4.466 4.320 0.001 0.000 0.275 121 K C -2.343 174.055 176.600 -0.337 0.000 0.999 121 K CA -1.588 54.471 56.287 -0.381 0.000 0.980 121 K CB -0.249 31.907 32.500 -0.574 0.000 0.919 121 K HN -0.071 nan 8.250 nan 0.000 0.484 122 P HA 0.008 nan 4.420 nan 0.000 0.267 122 P C 0.599 177.783 177.300 -0.193 0.000 1.209 122 P CA 0.701 63.696 63.100 -0.175 0.000 0.763 122 P CB 0.515 32.145 31.700 -0.116 0.000 0.816 123 G N 1.268 109.967 108.800 -0.169 0.000 2.175 123 G HA2 -0.252 3.708 3.960 0.001 0.000 0.244 123 G HA3 -0.252 3.708 3.960 0.001 0.000 0.244 123 G C 0.659 175.436 174.900 -0.205 0.000 0.982 123 G CA 0.249 45.258 45.100 -0.153 0.000 0.641 123 G HN 0.409 nan 8.290 nan 0.000 0.527 124 V N 0.205 119.934 119.914 -0.308 0.000 2.868 124 V HA 0.634 4.754 4.120 0.001 0.000 0.227 124 V C 2.548 178.512 176.094 -0.216 0.000 1.136 124 V CA 2.087 64.155 62.300 -0.388 0.000 1.206 124 V CB -0.650 30.660 31.823 -0.856 0.000 0.997 124 V HN 2.000 nan 8.190 nan 0.000 0.505 125 G N 0.486 109.171 108.800 -0.191 0.000 2.582 125 G HA2 -0.322 3.638 3.960 0.001 0.000 0.288 125 G HA3 -0.322 3.638 3.960 0.001 0.000 0.288 125 G C 0.669 175.601 174.900 0.054 0.000 1.247 125 G CA 0.542 45.627 45.100 -0.025 0.000 0.972 125 G HN 0.415 nan 8.290 nan 0.000 0.557 126 L N 1.114 122.370 121.223 0.056 0.000 2.549 126 L HA -0.013 4.327 4.340 0.001 0.000 0.230 126 L C 2.197 179.099 176.870 0.054 0.000 1.162 126 L CA 1.254 56.126 54.840 0.055 0.000 0.834 126 L CB -0.465 41.616 42.059 0.038 0.000 0.947 126 L HN 0.424 nan 8.230 nan 0.000 0.452 127 D N 0.547 120.969 120.400 0.037 0.000 2.264 127 D HA -0.115 4.525 4.640 0.001 0.000 0.208 127 D C 2.210 178.585 176.300 0.126 0.000 0.966 127 D CA 1.099 55.135 54.000 0.060 0.000 0.864 127 D CB 0.126 40.945 40.800 0.031 0.000 0.933 127 D HN 0.296 nan 8.370 nan 0.000 0.499 128 A N 0.394 123.296 122.820 0.136 0.000 2.131 128 A HA -0.138 4.182 4.320 0.001 0.000 0.220 128 A C 2.218 179.952 177.584 0.249 0.000 1.158 128 A CA 0.606 52.817 52.037 0.290 0.000 0.665 128 A CB -0.608 18.575 19.000 0.304 0.000 0.795 128 A HN 0.228 nan 8.150 nan 0.000 0.460 129 I N -0.454 120.211 120.570 0.158 0.000 2.179 129 I HA -0.256 3.914 4.170 0.001 0.000 0.242 129 I C 2.409 178.623 176.117 0.162 0.000 1.088 129 I CA 1.740 63.123 61.300 0.139 0.000 1.357 129 I CB -0.324 37.731 38.000 0.092 0.000 1.051 129 I HN 0.430 nan 8.210 nan 0.000 0.409 130 N N 0.752 119.537 118.700 0.142 0.000 2.216 130 N HA -0.187 4.554 4.740 0.001 0.000 0.183 130 N C 1.461 177.060 175.510 0.149 0.000 1.017 130 N CA 1.289 54.415 53.050 0.126 0.000 0.861 130 N CB -0.014 38.532 38.487 0.098 0.000 0.986 130 N HN 0.186 nan 8.380 nan 0.000 0.428 131 D N 0.112 120.634 120.400 0.203 0.000 2.117 131 D HA -0.128 4.512 4.640 0.001 0.000 0.197 131 D C 1.779 178.185 176.300 0.177 0.000 0.987 131 D CA 1.273 55.399 54.000 0.210 0.000 0.829 131 D CB -0.504 40.524 40.800 0.381 0.000 0.961 131 D HN 0.422 nan 8.370 nan 0.000 0.460 132 A N 1.511 124.475 122.820 0.241 0.000 1.908 132 A HA -0.212 4.108 4.320 0.001 0.000 0.218 132 A C 1.995 179.774 177.584 0.325 0.000 1.181 132 A CA 1.435 53.669 52.037 0.330 0.000 0.627 132 A CB -0.486 18.733 19.000 0.365 0.000 0.818 132 A HN 0.130 nan 8.150 nan 0.000 0.445 133 N N 0.154 118.984 118.700 0.216 0.000 2.166 133 N HA -0.093 4.647 4.740 0.001 0.000 0.186 133 N C 1.651 177.132 175.510 -0.047 0.000 1.019 133 N CA 1.219 54.294 53.050 0.042 0.000 0.856 133 N CB -0.493 38.037 38.487 0.073 0.000 0.993 133 N HN 0.518 nan 8.380 nan 0.000 0.426 134 L N 0.676 121.909 121.223 0.017 0.000 2.083 134 L HA -0.111 4.230 4.340 0.001 0.000 0.209 134 L C 2.221 179.071 176.870 -0.035 0.000 1.083 134 L CA 0.740 55.576 54.840 -0.005 0.000 0.752 134 L CB -0.394 41.678 42.059 0.020 0.000 0.899 134 L HN 0.123 nan 8.230 nan 0.000 0.433 135 L N -0.422 120.791 121.223 -0.016 0.000 2.046 135 L HA -0.251 4.090 4.340 0.001 0.000 0.208 135 L C 2.639 179.437 176.870 -0.119 0.000 1.077 135 L CA 1.445 56.272 54.840 -0.021 0.000 0.747 135 L CB -0.511 41.588 42.059 0.066 0.000 0.896 135 L HN 0.347 nan 8.230 nan 0.000 0.432 136 E N 0.441 120.462 120.200 -0.298 0.000 2.051 136 E HA -0.261 4.089 4.350 0.001 0.000 0.192 136 E C 2.218 178.714 176.600 -0.174 0.000 0.991 136 E CA 1.275 57.379 56.400 -0.493 0.000 0.799 136 E CB -0.032 29.008 29.700 -1.100 0.000 0.748 136 E HN 0.449 nan 8.360 nan 0.000 0.449 137 A N 0.530 123.292 122.820 -0.098 0.000 1.972 137 A HA -0.193 4.127 4.320 0.001 0.000 0.219 137 A C 2.442 180.033 177.584 0.012 0.000 1.169 137 A CA 1.387 53.443 52.037 0.031 0.000 0.635 137 A CB -0.916 18.082 19.000 -0.004 0.000 0.810 137 A HN 0.539 nan 8.150 nan 0.000 0.446 138 C N -0.712 118.555 119.300 -0.056 0.000 2.419 138 C HA -0.075 4.386 4.460 0.001 0.000 0.281 138 C C 2.491 177.395 174.990 -0.144 0.000 1.336 138 C CA 0.756 59.731 59.018 -0.071 0.000 1.770 138 C CB -1.457 26.244 27.740 -0.065 0.000 1.929 138 C HN 0.636 nan 8.230 nan 0.000 0.509 139 I N -0.157 120.251 120.570 -0.272 0.000 2.091 139 I HA -0.279 3.892 4.170 0.001 0.000 0.239 139 I C 2.237 177.977 176.117 -0.629 0.000 1.061 139 I CA 2.043 63.005 61.300 -0.563 0.000 1.317 139 I CB -0.524 36.920 38.000 -0.927 0.000 1.031 139 I HN 0.316 nan 8.210 nan 0.000 0.401 140 Y N 0.453 120.664 120.300 -0.147 0.000 2.352 140 Y HA -0.107 4.443 4.550 0.001 0.000 0.292 140 Y C 2.626 178.518 175.900 -0.012 0.000 1.136 140 Y CA 0.803 58.852 58.100 -0.085 0.000 1.227 140 Y CB -0.542 37.876 38.460 -0.070 0.000 0.991 140 Y HN 0.030 nan 8.280 nan 0.000 0.545 141 R N -0.068 120.467 120.500 0.058 0.000 2.075 141 R HA -0.115 4.226 4.340 0.001 0.000 0.232 141 R C 2.089 178.429 176.300 0.067 0.000 1.126 141 R CA 1.428 57.562 56.100 0.058 0.000 0.963 141 R CB -0.563 29.751 30.300 0.023 0.000 0.858 141 R HN 0.355 nan 8.270 nan 0.000 0.435 142 L N 0.619 121.861 121.223 0.032 0.000 2.056 142 L HA -0.171 4.170 4.340 0.001 0.000 0.207 142 L C 2.417 179.397 176.870 0.183 0.000 1.078 142 L CA 1.139 56.049 54.840 0.117 0.000 0.749 142 L CB -0.465 41.595 42.059 0.002 0.000 0.901 142 L HN 0.204 nan 8.230 nan 0.000 0.433 143 L N -0.033 121.236 121.223 0.075 0.000 2.083 143 L HA -0.249 4.091 4.340 0.001 0.000 0.209 143 L C 2.728 179.797 176.870 0.332 0.000 1.083 143 L CA 1.427 56.382 54.840 0.191 0.000 0.752 143 L CB -0.505 41.628 42.059 0.123 0.000 0.899 143 L HN 0.290 nan 8.230 nan 0.000 0.433 144 K N 0.659 121.233 120.400 0.289 0.000 2.057 144 K HA -0.141 4.179 4.320 0.001 0.000 0.206 144 K C 2.134 178.733 176.600 -0.002 0.000 1.050 144 K CA 1.087 57.478 56.287 0.174 0.000 0.935 144 K CB -0.001 32.607 32.500 0.181 0.000 0.715 144 K HN 0.241 nan 8.250 nan 0.000 0.439 145 L N -0.219 121.028 121.223 0.040 0.000 2.201 145 L HA -0.148 4.193 4.340 0.001 0.000 0.212 145 L C 1.521 178.256 176.870 -0.225 0.000 1.105 145 L CA 1.107 55.890 54.840 -0.095 0.000 0.775 145 L CB -0.139 41.865 42.059 -0.091 0.000 0.913 145 L HN 0.241 nan 8.230 nan 0.000 0.440 146 Y N -2.954 117.339 120.300 -0.012 0.000 2.483 146 Y HA 0.091 4.641 4.550 0.001 0.000 0.258 146 Y C 1.840 177.736 175.900 -0.007 0.000 1.083 146 Y CA -0.120 57.981 58.100 0.002 0.000 1.283 146 Y CB 0.310 38.798 38.460 0.046 0.000 1.178 146 Y HN 0.053 nan 8.280 nan 0.000 0.515 147 C N -0.679 118.696 119.300 0.126 0.000 3.255 147 C HA 0.258 4.719 4.460 0.001 0.000 0.282 147 C C 2.323 177.133 174.990 -0.299 0.000 1.441 147 C CA -0.617 58.430 59.018 0.048 0.000 1.785 147 C CB -0.668 27.262 27.740 0.317 0.000 2.583 147 C HN 0.422 nan 8.230 nan 0.000 0.615 148 R N 2.309 122.483 120.500 -0.543 0.000 2.103 148 R HA -0.168 4.172 4.340 0.001 0.000 0.242 148 R C 1.711 177.628 176.300 -0.638 0.000 1.142 148 R CA 1.795 57.275 56.100 -1.033 0.000 0.960 148 R CB -0.003 29.955 30.300 -0.569 0.000 0.858 148 R HN 0.635 nan 8.270 nan 0.000 0.439 149 E N 0.148 120.139 120.200 -0.348 0.000 2.435 149 E HA -0.040 4.310 4.350 0.001 0.000 0.195 149 E C 0.093 176.566 176.600 -0.213 0.000 1.029 149 E CA 0.073 56.338 56.400 -0.225 0.000 0.865 149 E CB 0.181 29.789 29.700 -0.153 0.000 0.833 149 E HN 0.328 nan 8.360 nan 0.000 0.510 150 Q N 1.592 121.215 119.800 -0.295 0.000 2.392 150 Q HA 0.039 4.380 4.340 0.001 0.000 0.262 150 Q C -1.398 174.369 176.000 -0.389 0.000 1.003 150 Q CA -1.471 54.056 55.803 -0.461 0.000 0.888 150 Q CB 0.299 28.446 28.738 -0.985 0.000 1.260 150 Q HN 0.033 nan 8.270 nan 0.000 0.435 151 P HA -0.113 nan 4.420 nan 0.000 0.226 151 P C 0.375 177.669 177.300 -0.009 0.000 1.153 151 P CA 1.200 64.245 63.100 -0.092 0.000 0.777 151 P CB 0.048 31.752 31.700 0.005 0.000 0.794 152 Y N -4.166 116.221 120.300 0.146 0.000 2.532 152 Y HA 0.272 4.823 4.550 0.001 0.000 0.283 152 Y C 2.038 178.015 175.900 0.129 0.000 1.181 152 Y CA -1.780 56.398 58.100 0.128 0.000 1.256 152 Y CB -1.659 36.913 38.460 0.187 0.000 1.112 152 Y HN -0.235 nan 8.280 nan 0.000 0.521 153 Y N 1.560 121.836 120.300 -0.040 0.000 2.070 153 Y HA -0.254 4.296 4.550 0.001 0.000 0.280 153 Y C 2.145 178.086 175.900 0.068 0.000 1.148 153 Y CA 1.863 59.981 58.100 0.029 0.000 1.125 153 Y CB -0.680 37.753 38.460 -0.045 0.000 0.975 153 Y HN 0.336 nan 8.280 nan 0.000 0.492 154 L N 1.132 122.310 121.223 -0.075 0.000 2.083 154 L HA -0.218 4.122 4.340 0.001 0.000 0.209 154 L C 1.955 178.737 176.870 -0.147 0.000 1.083 154 L CA 1.905 56.639 54.840 -0.176 0.000 0.752 154 L CB -1.108 40.909 42.059 -0.071 0.000 0.899 154 L HN 0.239 nan 8.230 nan 0.000 0.433 155 N N -0.219 118.386 118.700 -0.158 0.000 2.069 155 N HA -0.192 4.549 4.740 0.001 0.000 0.191 155 N C 1.918 177.230 175.510 -0.330 0.000 1.031 155 N CA 1.889 54.687 53.050 -0.419 0.000 0.852 155 N CB -0.404 37.586 38.487 -0.828 0.000 1.018 155 N HN 0.400 nan 8.380 nan 0.000 0.423 156 L N 0.802 121.977 121.223 -0.081 0.000 2.083 156 L HA -0.082 4.259 4.340 0.001 0.000 0.209 156 L C 2.269 179.304 176.870 0.274 0.000 1.083 156 L CA 0.761 55.700 54.840 0.165 0.000 0.752 156 L CB -0.371 41.880 42.059 0.320 0.000 0.899 156 L HN 0.118 nan 8.230 nan 0.000 0.433 157 I N -0.173 120.456 120.570 0.097 0.000 2.179 157 I HA -0.289 3.881 4.170 0.001 0.000 0.242 157 I C 2.475 178.717 176.117 0.208 0.000 1.088 157 I CA 1.450 62.847 61.300 0.161 0.000 1.357 157 I CB -0.292 37.651 38.000 -0.094 0.000 1.051 157 I HN 0.302 nan 8.210 nan 0.000 0.409 158 E N 0.417 120.659 120.200 0.070 0.000 2.110 158 E HA -0.249 4.102 4.350 0.001 0.000 0.193 158 E C 2.105 178.798 176.600 0.155 0.000 0.988 158 E CA 1.058 57.503 56.400 0.075 0.000 0.804 158 E CB -0.125 29.576 29.700 0.002 0.000 0.745 158 E HN 0.315 nan 8.360 nan 0.000 0.458 159 L N 0.083 121.398 121.223 0.153 0.000 2.027 159 L HA -0.117 4.223 4.340 0.001 0.000 0.206 159 L C 1.965 178.966 176.870 0.218 0.000 1.074 159 L CA 1.592 56.547 54.840 0.193 0.000 0.745 159 L CB -0.409 41.714 42.059 0.107 0.000 0.898 159 L HN -0.023 nan 8.230 nan 0.000 0.433 160 F N -0.656 119.433 119.950 0.232 0.000 2.134 160 F HA -0.185 4.342 4.527 0.001 0.000 0.299 160 F C 2.227 178.229 175.800 0.337 0.000 1.097 160 F CA 1.581 59.737 58.000 0.259 0.000 1.264 160 F CB -0.473 38.611 39.000 0.140 0.000 1.001 160 F HN 0.017 nan 8.300 nan 0.000 0.479 161 L N -0.560 120.952 121.223 0.481 0.000 2.017 161 L HA -0.254 4.086 4.340 0.001 0.000 0.208 161 L C 2.570 179.614 176.870 0.291 0.000 1.073 161 L CA 1.552 56.589 54.840 0.328 0.000 0.745 161 L CB -0.814 41.336 42.059 0.153 0.000 0.894 161 L HN 0.186 nan 8.230 nan 0.000 0.432 162 Q N -0.165 119.789 119.800 0.256 0.000 2.096 162 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 162 Q C 2.294 178.419 176.000 0.210 0.000 0.982 162 Q CA 2.094 58.029 55.803 0.221 0.000 0.850 162 Q CB 0.059 28.925 28.738 0.214 0.000 0.901 162 Q HN 0.439 nan 8.270 nan 0.000 0.422 163 S N 0.201 116.108 115.700 0.345 0.000 2.382 163 S HA -0.111 4.360 4.470 0.001 0.000 0.228 163 S C 2.032 176.880 174.600 0.413 0.000 1.027 163 S CA 1.227 59.690 58.200 0.439 0.000 0.991 163 S CB -0.115 63.409 63.200 0.539 0.000 0.823 163 S HN 0.353 nan 8.310 nan 0.000 0.469 164 S N 0.507 116.482 115.700 0.460 0.000 2.368 164 S HA -0.075 4.396 4.470 0.001 0.000 0.224 164 S C 1.625 176.452 174.600 0.379 0.000 1.029 164 S CA 1.035 59.567 58.200 0.554 0.000 0.988 164 S CB -0.487 63.035 63.200 0.537 0.000 0.838 164 S HN 0.632 nan 8.310 nan 0.000 0.462 165 Y N 2.887 123.301 120.300 0.190 0.000 2.097 165 Y HA -0.210 4.340 4.550 0.001 0.000 0.282 165 Y C 2.493 178.431 175.900 0.065 0.000 1.152 165 Y CA 1.686 59.850 58.100 0.107 0.000 1.136 165 Y CB -0.681 37.818 38.460 0.065 0.000 0.975 165 Y HN 0.172 nan 8.280 nan 0.000 0.498 166 Q N -0.526 119.219 119.800 -0.091 0.000 2.077 166 Q HA -0.196 4.145 4.340 0.001 0.000 0.206 166 Q C 2.188 178.148 176.000 -0.066 0.000 0.989 166 Q CA 2.445 58.158 55.803 -0.149 0.000 0.853 166 Q CB -1.069 27.456 28.738 -0.356 0.000 0.907 166 Q HN 0.501 nan 8.270 nan 0.000 0.418 167 T N 1.625 116.151 114.554 -0.048 0.000 2.746 167 T HA -0.147 4.203 4.350 0.001 0.000 0.267 167 T C 1.715 176.262 174.700 -0.254 0.000 1.039 167 T CA 1.561 63.543 62.100 -0.197 0.000 1.142 167 T CB -0.160 68.347 68.868 -0.602 0.000 0.866 167 T HN 0.389 nan 8.240 nan 0.000 0.444 168 E N 0.402 120.498 120.200 -0.174 0.000 2.150 168 E HA -0.046 4.304 4.350 0.001 0.000 0.193 168 E C 2.111 178.605 176.600 -0.177 0.000 0.985 168 E CA 0.575 56.893 56.400 -0.136 0.000 0.814 168 E CB -0.095 29.608 29.700 0.005 0.000 0.752 168 E HN 0.307 nan 8.360 nan 0.000 0.466 169 I N 0.784 121.187 120.570 -0.278 0.000 2.252 169 I HA -0.134 4.036 4.170 0.001 0.000 0.245 169 I C 2.440 178.421 176.117 -0.226 0.000 1.102 169 I CA 1.384 62.490 61.300 -0.324 0.000 1.385 169 I CB -1.389 36.293 38.000 -0.529 0.000 1.064 169 I HN 0.145 nan 8.210 nan 0.000 0.414 170 G N -0.078 108.640 108.800 -0.136 0.000 2.422 170 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 170 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 170 G C 1.565 176.413 174.900 -0.085 0.000 1.146 170 G CA 0.859 45.924 45.100 -0.058 0.000 0.769 170 G HN 0.361 nan 8.290 nan 0.000 0.547 171 Q N 0.453 120.181 119.800 -0.119 0.000 2.124 171 Q HA -0.058 4.282 4.340 0.001 0.000 0.202 171 Q C 2.547 178.501 176.000 -0.077 0.000 0.977 171 Q CA 2.161 57.900 55.803 -0.106 0.000 0.850 171 Q CB -0.764 27.888 28.738 -0.143 0.000 0.901 171 Q HN 0.373 nan 8.270 nan 0.000 0.429 172 T N 0.926 115.427 114.554 -0.089 0.000 2.684 172 T HA -0.127 4.224 4.350 0.001 0.000 0.267 172 T C 1.689 176.355 174.700 -0.057 0.000 1.036 172 T CA 1.397 63.456 62.100 -0.069 0.000 1.148 172 T CB -0.315 68.502 68.868 -0.084 0.000 0.863 172 T HN 0.232 nan 8.240 nan 0.000 0.436 173 L N 0.698 121.874 121.223 -0.078 0.000 2.012 173 L HA -0.153 4.188 4.340 0.001 0.000 0.210 173 L C 2.613 179.478 176.870 -0.009 0.000 1.073 173 L CA 1.505 56.312 54.840 -0.054 0.000 0.748 173 L CB -0.510 41.500 42.059 -0.081 0.000 0.891 173 L HN 0.238 nan 8.230 nan 0.000 0.431 174 D N 0.072 120.465 120.400 -0.012 0.000 2.097 174 D HA -0.181 4.459 4.640 0.001 0.000 0.195 174 D C 2.317 178.640 176.300 0.040 0.000 0.989 174 D CA 1.230 55.240 54.000 0.018 0.000 0.827 174 D CB -0.033 40.766 40.800 -0.002 0.000 0.966 174 D HN 0.168 nan 8.370 nan 0.000 0.456 175 L N -0.171 121.061 121.223 0.015 0.000 2.042 175 L HA -0.161 4.179 4.340 0.001 0.000 0.210 175 L C 2.610 179.501 176.870 0.035 0.000 1.076 175 L CA 0.699 55.552 54.840 0.021 0.000 0.749 175 L CB -0.391 41.668 42.059 -0.001 0.000 0.893 175 L HN 0.155 nan 8.230 nan 0.000 0.432 176 L N -1.043 120.195 121.223 0.026 0.000 2.093 176 L HA -0.169 4.172 4.340 0.001 0.000 0.208 176 L C 2.554 179.459 176.870 0.059 0.000 1.085 176 L CA 1.289 56.146 54.840 0.029 0.000 0.755 176 L CB -0.751 41.315 42.059 0.012 0.000 0.904 176 L HN 0.268 nan 8.230 nan 0.000 0.435 177 T N -0.537 114.074 114.554 0.095 0.000 2.770 177 T HA 0.038 4.389 4.350 0.001 0.000 0.263 177 T C 1.026 175.884 174.700 0.264 0.000 1.039 177 T CA 1.168 63.374 62.100 0.177 0.000 1.142 177 T CB -0.045 68.949 68.868 0.210 0.000 0.868 177 T HN 0.323 nan 8.240 nan 0.000 0.435 178 A N 2.359 125.330 122.820 0.252 0.000 3.165 178 A HA 0.571 4.892 4.320 0.001 0.000 0.331 178 A C -2.768 174.905 177.584 0.148 0.000 1.034 178 A CA -1.497 50.713 52.037 0.289 0.000 0.906 178 A CB 0.117 19.332 19.000 0.359 0.000 1.054 178 A HN 0.164 nan 8.150 nan 0.000 0.484 179 P HA 0.030 nan 4.420 nan 0.000 0.266 179 P C -0.046 177.285 177.300 0.051 0.000 1.215 179 P CA 0.305 63.437 63.100 0.053 0.000 0.763 179 P CB 0.377 32.095 31.700 0.031 0.000 0.806 180 Q N 2.261 122.086 119.800 0.042 0.000 2.283 180 Q HA 0.144 4.485 4.340 0.001 0.000 0.301 180 Q C 1.237 177.252 176.000 0.025 0.000 1.063 180 Q CA 1.361 57.185 55.803 0.035 0.000 0.952 180 Q CB 0.029 28.782 28.738 0.025 0.000 1.166 180 Q HN 0.876 nan 8.270 nan 0.000 0.381 181 G N 3.335 112.148 108.800 0.022 0.000 2.198 181 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 181 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 181 G C -0.087 174.819 174.900 0.011 0.000 1.042 181 G CA 0.346 45.454 45.100 0.013 0.000 0.791 181 G HN 0.684 nan 8.290 nan 0.000 0.502 182 N N -0.499 118.210 118.700 0.015 0.000 3.151 182 N HA 0.152 4.893 4.740 0.001 0.000 0.219 182 N C -0.375 175.133 175.510 -0.003 0.000 1.434 182 N CA -0.224 52.828 53.050 0.003 0.000 0.767 182 N CB 0.937 39.424 38.487 0.001 0.000 1.564 182 N HN 0.146 nan 8.380 nan 0.000 0.612 183 V N 2.356 122.267 119.914 -0.005 0.000 2.439 183 V HA 0.195 4.315 4.120 0.001 0.000 0.271 183 V C 0.372 176.405 176.094 -0.102 0.000 1.040 183 V CA 0.099 62.386 62.300 -0.022 0.000 1.002 183 V CB 0.865 32.703 31.823 0.025 0.000 1.000 183 V HN 0.446 nan 8.190 nan 0.000 0.477 184 D N 4.691 124.956 120.400 -0.225 0.000 2.443 184 D HA 0.272 4.912 4.640 0.001 0.000 0.281 184 D C 0.977 176.991 176.300 -0.477 0.000 1.210 184 D CA -0.353 53.500 54.000 -0.245 0.000 0.875 184 D CB 1.130 41.831 40.800 -0.165 0.000 1.125 184 D HN 0.417 nan 8.370 nan 0.000 0.503 185 L N 1.003 121.971 121.223 -0.425 0.000 2.351 185 L HA -0.174 4.167 4.340 0.001 0.000 0.220 185 L C 2.279 179.019 176.870 -0.217 0.000 1.127 185 L CA 0.551 55.119 54.840 -0.453 0.000 0.786 185 L CB -0.218 41.768 42.059 -0.123 0.000 0.914 185 L HN 0.248 nan 8.230 nan 0.000 0.443 186 V N 0.600 120.436 119.914 -0.130 0.000 2.392 186 V HA -0.271 3.850 4.120 0.001 0.000 0.249 186 V C 2.439 178.509 176.094 -0.040 0.000 1.059 186 V CA 2.155 64.422 62.300 -0.054 0.000 1.051 186 V CB -0.735 31.061 31.823 -0.044 0.000 0.658 186 V HN 0.649 nan 8.190 nan 0.000 0.455 187 R N -1.025 119.426 120.500 -0.083 0.000 2.310 187 R HA 0.070 4.411 4.340 0.001 0.000 0.202 187 R C 0.433 176.872 176.300 0.231 0.000 0.933 187 R CA 0.115 56.239 56.100 0.039 0.000 1.054 187 R CB -0.295 30.024 30.300 0.031 0.000 0.985 187 R HN 0.334 nan 8.270 nan 0.000 0.489 188 F N 3.801 123.767 119.950 0.026 0.000 2.666 188 F HA 0.108 4.635 4.527 0.001 0.000 0.362 188 F C 0.912 176.714 175.800 0.004 0.000 1.190 188 F CA -0.862 57.151 58.000 0.021 0.000 1.328 188 F CB -0.841 38.148 39.000 -0.019 0.000 1.682 188 F HN -0.014 nan 8.300 nan 0.000 0.623 189 T N -3.547 111.127 114.554 0.200 0.000 2.902 189 T HA 0.200 4.550 4.350 0.001 0.000 0.280 189 T C 1.285 176.049 174.700 0.107 0.000 0.992 189 T CA -0.628 61.536 62.100 0.108 0.000 1.015 189 T CB 1.875 70.794 68.868 0.085 0.000 1.044 189 T HN 0.462 nan 8.240 nan 0.000 0.520 190 E N 0.452 120.691 120.200 0.064 0.000 2.106 190 E HA -0.117 4.234 4.350 0.001 0.000 0.192 190 E C 1.890 178.588 176.600 0.163 0.000 0.984 190 E CA 0.902 57.358 56.400 0.093 0.000 0.806 190 E CB -0.013 29.710 29.700 0.038 0.000 0.750 190 E HN 0.660 nan 8.360 nan 0.000 0.458 191 K N 0.107 120.578 120.400 0.117 0.000 2.097 191 K HA -0.154 4.167 4.320 0.001 0.000 0.205 191 K C 2.309 178.980 176.600 0.118 0.000 1.050 191 K CA 1.090 57.444 56.287 0.111 0.000 0.938 191 K CB -0.091 32.456 32.500 0.079 0.000 0.718 191 K HN -0.062 nan 8.250 nan 0.000 0.442 192 R N 0.955 121.529 120.500 0.123 0.000 2.066 192 R HA -0.168 4.172 4.340 0.001 0.000 0.232 192 R C 2.085 178.460 176.300 0.124 0.000 1.131 192 R CA 1.484 57.652 56.100 0.113 0.000 0.955 192 R CB -1.105 29.272 30.300 0.130 0.000 0.851 192 R HN 0.247 nan 8.270 nan 0.000 0.432 193 Y N 1.357 121.686 120.300 0.048 0.000 2.114 193 Y HA -0.239 4.311 4.550 0.001 0.000 0.282 193 Y C 1.710 177.651 175.900 0.070 0.000 1.165 193 Y CA 2.348 60.470 58.100 0.036 0.000 1.148 193 Y CB -0.105 38.366 38.460 0.018 0.000 0.972 193 Y HN 0.070 nan 8.280 nan 0.000 0.504 194 K N -0.437 120.038 120.400 0.126 0.000 2.097 194 K HA -0.135 4.186 4.320 0.001 0.000 0.206 194 K C 2.235 178.845 176.600 0.017 0.000 1.049 194 K CA 1.514 57.831 56.287 0.050 0.000 0.933 194 K CB -0.215 32.381 32.500 0.160 0.000 0.717 194 K HN 0.255 nan 8.250 nan 0.000 0.442 195 S N 1.300 117.040 115.700 0.067 0.000 2.368 195 S HA -0.068 4.403 4.470 0.001 0.000 0.224 195 S C 1.976 176.655 174.600 0.132 0.000 1.029 195 S CA 0.928 59.212 58.200 0.140 0.000 0.988 195 S CB -0.179 63.077 63.200 0.094 0.000 0.838 195 S HN 0.200 nan 8.310 nan 0.000 0.462 196 I N 1.153 121.723 120.570 0.000 0.000 2.179 196 I HA -0.152 4.019 4.170 0.001 0.000 0.242 196 I C 2.214 178.306 176.117 -0.042 0.000 1.088 196 I CA 0.955 62.238 61.300 -0.029 0.000 1.357 196 I CB -0.497 37.454 38.000 -0.080 0.000 1.051 196 I HN 0.142 nan 8.210 nan 0.000 0.409 197 V N 1.131 120.935 119.914 -0.184 0.000 2.332 197 V HA -0.330 3.791 4.120 0.001 0.000 0.248 197 V C 2.550 178.647 176.094 0.005 0.000 1.055 197 V CA 2.080 64.290 62.300 -0.150 0.000 1.038 197 V CB -0.716 30.916 31.823 -0.318 0.000 0.651 197 V HN 0.438 nan 8.190 nan 0.000 0.450 198 K N -0.884 119.532 120.400 0.026 0.000 2.002 198 K HA -0.217 4.104 4.320 0.001 0.000 0.209 198 K C 2.198 178.800 176.600 0.004 0.000 1.048 198 K CA 2.155 58.454 56.287 0.020 0.000 0.930 198 K CB -0.315 32.181 32.500 -0.007 0.000 0.714 198 K HN 0.487 nan 8.250 nan 0.000 0.438 199 Y N 0.573 120.896 120.300 0.038 0.000 2.243 199 Y HA -0.020 4.530 4.550 0.001 0.000 0.293 199 Y C 2.425 178.343 175.900 0.029 0.000 1.124 199 Y CA 1.314 59.424 58.100 0.016 0.000 1.159 199 Y CB -0.010 38.408 38.460 -0.069 0.000 1.008 199 Y HN 0.039 nan 8.280 nan 0.000 0.527 200 K N -0.885 119.608 120.400 0.155 0.000 2.228 200 K HA -0.070 4.250 4.320 0.001 0.000 0.202 200 K C 1.019 177.734 176.600 0.191 0.000 1.051 200 K CA 1.760 58.091 56.287 0.074 0.000 0.960 200 K CB 0.120 32.627 32.500 0.012 0.000 0.743 200 K HN 0.255 nan 8.250 nan 0.000 0.458 201 T N -0.849 113.834 114.554 0.214 0.000 3.174 201 T HA 0.198 4.548 4.350 0.001 0.000 0.252 201 T C 1.678 176.481 174.700 0.173 0.000 0.984 201 T CA 0.306 62.547 62.100 0.235 0.000 1.113 201 T CB -0.045 68.948 68.868 0.209 0.000 1.088 201 T HN 0.200 nan 8.240 nan 0.000 0.442 202 A N 1.392 124.340 122.820 0.213 0.000 1.892 202 A HA -0.070 4.250 4.320 0.001 0.000 0.218 202 A C 1.962 179.697 177.584 0.251 0.000 1.188 202 A CA 1.685 53.870 52.037 0.248 0.000 0.631 202 A CB -1.131 17.954 19.000 0.141 0.000 0.822 202 A HN 0.412 nan 8.150 nan 0.000 0.447 203 F N -0.273 119.756 119.950 0.132 0.000 2.046 203 F HA -0.250 4.277 4.527 0.001 0.000 0.297 203 F C 2.366 178.319 175.800 0.255 0.000 1.123 203 F CA 2.407 60.521 58.000 0.190 0.000 1.199 203 F CB -0.509 38.567 39.000 0.128 0.000 0.972 203 F HN 0.493 nan 8.300 nan 0.000 0.474 204 Y N -1.439 119.095 120.300 0.390 0.000 2.475 204 Y HA 0.143 4.693 4.550 0.001 0.000 0.289 204 Y C 1.945 177.888 175.900 0.073 0.000 1.121 204 Y CA 0.980 59.242 58.100 0.270 0.000 1.257 204 Y CB -1.058 37.638 38.460 0.393 0.000 1.026 204 Y HN -0.062 nan 8.280 nan 0.000 0.555 205 S N -0.444 114.833 115.700 -0.706 0.000 2.458 205 S HA 0.130 4.601 4.470 0.001 0.000 0.223 205 S C 0.977 175.033 174.600 -0.907 0.000 1.019 205 S CA 0.872 58.516 58.200 -0.927 0.000 0.937 205 S CB -0.223 62.392 63.200 -0.976 0.000 0.788 205 S HN 0.503 nan 8.310 nan 0.000 0.511 206 F N -1.655 118.170 119.950 -0.208 0.000 2.581 206 F HA 0.331 4.859 4.527 0.001 0.000 0.278 206 F C 1.787 177.534 175.800 -0.088 0.000 1.000 206 F CA -0.414 57.511 58.000 -0.125 0.000 1.230 206 F CB -0.352 38.608 39.000 -0.066 0.000 1.008 206 F HN 0.086 nan 8.300 nan 0.000 0.695 207 Y N 1.056 121.302 120.300 -0.089 0.000 2.176 207 Y HA -0.105 4.446 4.550 0.001 0.000 0.291 207 Y C 2.277 178.030 175.900 -0.244 0.000 1.122 207 Y CA 1.264 59.222 58.100 -0.237 0.000 1.128 207 Y CB -0.735 37.378 38.460 -0.578 0.000 1.005 207 Y HN 0.029 nan 8.280 nan 0.000 0.509 208 L N 1.377 122.344 121.223 -0.426 0.000 1.997 208 L HA -0.158 4.183 4.340 0.001 0.000 0.216 208 L C -0.895 175.749 176.870 -0.376 0.000 1.074 208 L CA 2.447 57.041 54.840 -0.409 0.000 0.763 208 L CB -1.902 40.066 42.059 -0.152 0.000 0.890 208 L HN 0.124 nan 8.230 nan 0.000 0.434 209 P HA -0.175 nan 4.420 nan 0.000 0.214 209 P C 2.057 179.232 177.300 -0.208 0.000 1.163 209 P CA 1.641 64.612 63.100 -0.214 0.000 0.883 209 P CB -0.144 31.427 31.700 -0.214 0.000 0.788 210 I N -0.550 119.883 120.570 -0.229 0.000 2.252 210 I HA -0.161 4.010 4.170 0.001 0.000 0.245 210 I C 2.265 178.228 176.117 -0.257 0.000 1.102 210 I CA 1.643 62.813 61.300 -0.215 0.000 1.385 210 I CB -1.895 36.001 38.000 -0.174 0.000 1.064 210 I HN -0.092 nan 8.210 nan 0.000 0.414 211 A N 1.022 123.597 122.820 -0.408 0.000 1.940 211 A HA -0.125 4.195 4.320 0.001 0.000 0.219 211 A C 2.579 180.089 177.584 -0.123 0.000 1.176 211 A CA 1.969 53.785 52.037 -0.369 0.000 0.631 211 A CB -0.670 17.813 19.000 -0.861 0.000 0.814 211 A HN 0.425 nan 8.150 nan 0.000 0.446 212 A N -0.123 122.628 122.820 -0.115 0.000 1.873 212 A HA 0.182 4.502 4.320 0.001 0.000 0.215 212 A C 2.526 180.116 177.584 0.010 0.000 1.186 212 A CA 2.042 54.097 52.037 0.031 0.000 0.616 212 A CB -1.071 17.914 19.000 -0.025 0.000 0.823 212 A HN 1.069 nan 8.150 nan 0.000 0.442 213 A N -0.553 122.237 122.820 -0.050 0.000 1.902 213 A HA -0.141 4.179 4.320 0.001 0.000 0.217 213 A C 2.261 179.828 177.584 -0.028 0.000 1.181 213 A CA 1.875 53.905 52.037 -0.011 0.000 0.623 213 A CB -0.574 18.415 19.000 -0.017 0.000 0.818 213 A HN 0.543 nan 8.150 nan 0.000 0.443 214 M N -2.049 117.484 119.600 -0.113 0.000 2.080 214 M HA -0.178 4.302 4.480 0.001 0.000 0.260 214 M C 2.143 178.394 176.300 -0.082 0.000 1.068 214 M CA 1.692 56.890 55.300 -0.171 0.000 1.109 214 M CB -0.548 31.825 32.600 -0.378 0.000 1.342 214 M HN 0.530 nan 8.290 nan 0.000 0.405 215 Y N -0.038 120.310 120.300 0.080 0.000 2.224 215 Y HA -0.122 4.428 4.550 0.001 0.000 0.289 215 Y C 2.293 178.112 175.900 -0.134 0.000 1.146 215 Y CA 1.326 59.468 58.100 0.069 0.000 1.182 215 Y CB -0.630 37.876 38.460 0.077 0.000 0.983 215 Y HN 0.204 nan 8.280 nan 0.000 0.524 216 M N -1.142 118.317 119.600 -0.236 0.000 2.460 216 M HA -0.083 4.397 4.480 0.001 0.000 0.263 216 M C 1.832 178.100 176.300 -0.053 0.000 1.071 216 M CA 1.248 56.150 55.300 -0.664 0.000 1.096 216 M CB -0.078 32.216 32.600 -0.509 0.000 1.408 216 M HN 0.252 nan 8.290 nan 0.000 0.463 217 A N -0.732 122.118 122.820 0.050 0.000 2.308 217 A HA 0.491 4.812 4.320 0.001 0.000 0.217 217 A C 1.624 179.262 177.584 0.091 0.000 1.216 217 A CA 0.602 52.680 52.037 0.068 0.000 0.864 217 A CB -0.260 18.733 19.000 -0.012 0.000 0.902 217 A HN 0.572 nan 8.150 nan 0.000 0.499 218 G N -0.388 108.505 108.800 0.155 0.000 2.175 218 G HA2 -0.218 3.743 3.960 0.001 0.000 0.244 218 G HA3 -0.218 3.743 3.960 0.001 0.000 0.244 218 G C 0.241 175.233 174.900 0.154 0.000 0.982 218 G CA 0.155 45.367 45.100 0.187 0.000 0.641 218 G HN 0.516 nan 8.290 nan 0.000 0.527 219 I N 2.964 123.587 120.570 0.087 0.000 2.268 219 I HA 0.179 4.350 4.170 0.001 0.000 0.298 219 I C 0.983 177.163 176.117 0.105 0.000 1.185 219 I CA 0.426 61.743 61.300 0.029 0.000 1.548 219 I CB 0.184 38.123 38.000 -0.102 0.000 1.492 219 I HN 0.299 nan 8.210 nan 0.000 0.711 220 D N 3.092 123.643 120.400 0.251 0.000 2.363 220 D HA 0.035 4.675 4.640 0.001 0.000 0.214 220 D C 0.852 177.378 176.300 0.377 0.000 1.093 220 D CA -0.208 54.048 54.000 0.427 0.000 0.837 220 D CB 0.349 41.447 40.800 0.496 0.000 0.948 220 D HN 0.389 nan 8.370 nan 0.000 0.507 221 G N 1.148 110.105 108.800 0.263 0.000 2.340 221 G HA2 -0.066 3.894 3.960 0.001 0.000 0.245 221 G HA3 -0.066 3.894 3.960 0.001 0.000 0.245 221 G C 0.628 175.697 174.900 0.281 0.000 1.294 221 G CA -0.339 44.888 45.100 0.211 0.000 0.896 221 G HN 0.115 nan 8.290 nan 0.000 0.522 222 E N 1.362 121.692 120.200 0.217 0.000 2.153 222 E HA -0.157 4.193 4.350 0.001 0.000 0.194 222 E C 2.162 178.869 176.600 0.178 0.000 0.988 222 E CA 1.052 57.577 56.400 0.209 0.000 0.811 222 E CB 0.172 29.961 29.700 0.148 0.000 0.746 222 E HN 0.466 nan 8.360 nan 0.000 0.466 223 K N 1.036 121.515 120.400 0.131 0.000 2.062 223 K HA -0.145 4.175 4.320 0.001 0.000 0.205 223 K C 1.744 178.397 176.600 0.088 0.000 1.051 223 K CA 1.410 57.757 56.287 0.099 0.000 0.941 223 K CB 0.011 32.558 32.500 0.079 0.000 0.719 223 K HN -0.042 nan 8.250 nan 0.000 0.440 224 E N -0.328 119.912 120.200 0.067 0.000 2.077 224 E HA -0.148 4.203 4.350 0.001 0.000 0.193 224 E C 2.019 178.589 176.600 -0.049 0.000 0.989 224 E CA 1.334 57.731 56.400 -0.005 0.000 0.800 224 E CB -0.267 29.390 29.700 -0.072 0.000 0.746 224 E HN 0.418 nan 8.360 nan 0.000 0.452 225 H N -0.556 118.552 119.070 0.063 0.000 2.395 225 H HA 0.100 4.656 4.556 0.001 0.000 0.299 225 H C 1.936 177.323 175.328 0.098 0.000 1.070 225 H CA 1.321 57.438 56.048 0.114 0.000 1.356 225 H CB -0.067 29.776 29.762 0.136 0.000 1.401 225 H HN 0.216 nan 8.280 nan 0.000 0.524 226 A N 1.476 124.386 122.820 0.150 0.000 1.933 226 A HA -0.174 4.146 4.320 0.001 0.000 0.218 226 A C 2.218 179.782 177.584 -0.033 0.000 1.175 226 A CA 1.454 53.514 52.037 0.039 0.000 0.628 226 A CB -0.202 18.827 19.000 0.048 0.000 0.814 226 A HN 0.373 nan 8.150 nan 0.000 0.444 227 N N 0.452 119.155 118.700 0.005 0.000 2.216 227 N HA -0.056 4.685 4.740 0.001 0.000 0.183 227 N C 1.873 177.324 175.510 -0.099 0.000 1.017 227 N CA 1.462 54.490 53.050 -0.036 0.000 0.861 227 N CB -0.551 38.005 38.487 0.116 0.000 0.986 227 N HN 0.461 nan 8.380 nan 0.000 0.428 228 A N 1.266 124.100 122.820 0.023 0.000 1.898 228 A HA -0.140 4.181 4.320 0.001 0.000 0.216 228 A C 2.215 179.851 177.584 0.087 0.000 1.181 228 A CA 1.539 53.654 52.037 0.130 0.000 0.620 228 A CB -0.422 18.743 19.000 0.275 0.000 0.819 228 A HN 0.274 nan 8.150 nan 0.000 0.442 229 K N 0.073 120.489 120.400 0.027 0.000 2.057 229 K HA -0.213 4.107 4.320 0.001 0.000 0.207 229 K C 2.066 178.554 176.600 -0.186 0.000 1.049 229 K CA 1.890 58.076 56.287 -0.168 0.000 0.931 229 K CB -0.145 32.060 32.500 -0.491 0.000 0.714 229 K HN 0.291 nan 8.250 nan 0.000 0.440 230 K N 0.927 121.178 120.400 -0.247 0.000 2.074 230 K HA -0.139 4.181 4.320 0.001 0.000 0.209 230 K C 1.709 178.123 176.600 -0.311 0.000 1.048 230 K CA 1.883 57.967 56.287 -0.338 0.000 0.926 230 K CB -0.235 31.895 32.500 -0.617 0.000 0.713 230 K HN 0.268 nan 8.250 nan 0.000 0.444 231 I N 0.081 120.457 120.570 -0.323 0.000 2.193 231 I HA -0.225 3.945 4.170 0.001 0.000 0.240 231 I C 2.122 178.152 176.117 -0.144 0.000 1.084 231 I CA 0.985 62.100 61.300 -0.309 0.000 1.365 231 I CB -0.232 37.445 38.000 -0.540 0.000 1.064 231 I HN 0.095 nan 8.210 nan 0.000 0.410 232 L N 0.311 121.521 121.223 -0.021 0.000 2.079 232 L HA -0.223 4.117 4.340 0.001 0.000 0.210 232 L C 2.492 179.368 176.870 0.009 0.000 1.081 232 L CA 1.265 56.158 54.840 0.088 0.000 0.752 232 L CB -0.555 41.646 42.059 0.237 0.000 0.896 232 L HN 0.289 nan 8.230 nan 0.000 0.433 233 L N -0.623 120.582 121.223 -0.031 0.000 2.093 233 L HA -0.178 4.162 4.340 0.001 0.000 0.208 233 L C 2.589 179.437 176.870 -0.037 0.000 1.085 233 L CA 0.824 55.645 54.840 -0.031 0.000 0.755 233 L CB -0.369 41.657 42.059 -0.055 0.000 0.904 233 L HN 0.235 nan 8.230 nan 0.000 0.435 234 E N 0.544 120.713 120.200 -0.050 0.000 2.072 234 E HA -0.192 4.158 4.350 0.001 0.000 0.191 234 E C 2.254 178.861 176.600 0.012 0.000 0.985 234 E CA 1.404 57.802 56.400 -0.003 0.000 0.801 234 E CB -0.069 29.599 29.700 -0.054 0.000 0.750 234 E HN 0.321 nan 8.360 nan 0.000 0.452 235 M N -0.982 118.577 119.600 -0.068 0.000 2.229 235 M HA -0.003 4.478 4.480 0.001 0.000 0.264 235 M C 2.230 178.285 176.300 -0.408 0.000 1.063 235 M CA 1.418 56.652 55.300 -0.110 0.000 1.114 235 M CB -0.312 32.212 32.600 -0.127 0.000 1.387 235 M HN 0.246 nan 8.290 nan 0.000 0.420 236 G N 0.037 108.519 108.800 -0.531 0.000 2.408 236 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 236 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 236 G C 1.358 176.204 174.900 -0.091 0.000 1.150 236 G CA 0.846 45.625 45.100 -0.535 0.000 0.776 236 G HN 0.536 nan 8.290 nan 0.000 0.542 237 E N -0.483 119.711 120.200 -0.011 0.000 2.072 237 E HA -0.129 4.222 4.350 0.001 0.000 0.191 237 E C 2.044 178.695 176.600 0.085 0.000 0.985 237 E CA 0.746 57.187 56.400 0.068 0.000 0.801 237 E CB -0.266 29.510 29.700 0.127 0.000 0.750 237 E HN 0.384 nan 8.360 nan 0.000 0.452 238 F N 0.699 120.669 119.950 0.033 0.000 2.134 238 F HA -0.175 4.352 4.527 0.001 0.000 0.299 238 F C 1.873 177.636 175.800 -0.062 0.000 1.097 238 F CA 1.462 59.491 58.000 0.047 0.000 1.264 238 F CB -0.615 38.358 39.000 -0.046 0.000 1.001 238 F HN 0.135 nan 8.300 nan 0.000 0.479 239 F N 1.549 121.236 119.950 -0.438 0.000 2.065 239 F HA -0.268 4.260 4.527 0.001 0.000 0.298 239 F C 2.536 178.148 175.800 -0.314 0.000 1.112 239 F CA 2.402 60.153 58.000 -0.416 0.000 1.212 239 F CB -1.077 37.815 39.000 -0.181 0.000 0.975 239 F HN 0.135 nan 8.300 nan 0.000 0.476 240 Q N 0.821 120.362 119.800 -0.432 0.000 2.124 240 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 240 Q C 2.124 177.925 176.000 -0.331 0.000 0.977 240 Q CA 2.201 57.776 55.803 -0.381 0.000 0.850 240 Q CB -0.575 28.129 28.738 -0.057 0.000 0.901 240 Q HN 0.673 nan 8.270 nan 0.000 0.429 241 I N 0.067 120.444 120.570 -0.322 0.000 2.179 241 I HA -0.303 3.867 4.170 0.001 0.000 0.242 241 I C 2.546 178.331 176.117 -0.553 0.000 1.088 241 I CA 1.674 62.711 61.300 -0.438 0.000 1.357 241 I CB -0.404 37.173 38.000 -0.705 0.000 1.051 241 I HN 0.397 nan 8.210 nan 0.000 0.409 242 Q N 0.899 120.296 119.800 -0.672 0.000 2.124 242 Q HA -0.291 4.050 4.340 0.001 0.000 0.202 242 Q C 1.748 177.444 176.000 -0.506 0.000 0.977 242 Q CA 2.197 57.646 55.803 -0.590 0.000 0.850 242 Q CB -0.083 28.244 28.738 -0.684 0.000 0.901 242 Q HN 0.456 nan 8.270 nan 0.000 0.429 243 D N 0.255 120.285 120.400 -0.616 0.000 2.117 243 D HA -0.180 4.461 4.640 0.001 0.000 0.197 243 D C 1.256 177.390 176.300 -0.277 0.000 0.987 243 D CA 1.641 55.346 54.000 -0.492 0.000 0.829 243 D CB -0.061 40.317 40.800 -0.704 0.000 0.961 243 D HN 0.305 nan 8.370 nan 0.000 0.460 244 D N -0.932 119.336 120.400 -0.220 0.000 2.097 244 D HA -0.189 4.451 4.640 0.001 0.000 0.195 244 D C 1.736 177.992 176.300 -0.074 0.000 0.989 244 D CA 0.817 54.771 54.000 -0.077 0.000 0.827 244 D CB -0.627 40.202 40.800 0.048 0.000 0.966 244 D HN 0.372 nan 8.370 nan 0.000 0.456 245 Y N 1.340 121.463 120.300 -0.296 0.000 2.145 245 Y HA -0.138 4.412 4.550 0.001 0.000 0.286 245 Y C 2.094 177.897 175.900 -0.163 0.000 1.145 245 Y CA 1.357 59.280 58.100 -0.296 0.000 1.148 245 Y CB -0.390 37.429 38.460 -1.067 0.000 0.981 245 Y HN -0.082 nan 8.280 nan 0.000 0.507 246 L N 0.157 121.195 121.223 -0.308 0.000 2.201 246 L HA -0.184 4.156 4.340 0.001 0.000 0.212 246 L C 2.355 179.093 176.870 -0.220 0.000 1.105 246 L CA 1.399 56.086 54.840 -0.255 0.000 0.775 246 L CB -0.659 41.328 42.059 -0.121 0.000 0.913 246 L HN 0.362 nan 8.230 nan 0.000 0.440 247 D N 0.494 120.779 120.400 -0.192 0.000 2.158 247 D HA -0.225 4.416 4.640 0.001 0.000 0.197 247 D C 2.003 178.183 176.300 -0.201 0.000 0.995 247 D CA 1.450 55.360 54.000 -0.151 0.000 0.846 247 D CB 0.423 41.159 40.800 -0.106 0.000 0.941 247 D HN 0.253 nan 8.370 nan 0.000 0.456 248 L N -1.175 119.863 121.223 -0.307 0.000 2.433 248 L HA 0.157 4.497 4.340 0.001 0.000 0.200 248 L C 1.376 177.893 176.870 -0.588 0.000 1.059 248 L CA 0.806 55.361 54.840 -0.475 0.000 0.835 248 L CB -0.341 41.332 42.059 -0.643 0.000 1.076 248 L HN -0.169 nan 8.230 nan 0.000 0.481 249 F N 0.524 120.233 119.950 -0.402 0.000 2.773 249 F HA 0.408 4.936 4.527 0.001 0.000 0.304 249 F C 1.439 177.040 175.800 -0.331 0.000 1.129 249 F CA -0.076 57.666 58.000 -0.429 0.000 1.378 249 F CB -0.866 37.670 39.000 -0.773 0.000 1.095 249 F HN 0.097 nan 8.300 nan 0.000 0.565 250 G N -0.355 108.347 108.800 -0.163 0.000 2.476 250 G HA2 0.237 4.197 3.960 0.001 0.000 0.286 250 G HA3 0.237 4.197 3.960 0.001 0.000 0.286 250 G C -1.287 173.594 174.900 -0.033 0.000 1.177 250 G CA -0.375 44.684 45.100 -0.069 0.000 0.870 250 G HN 0.058 nan 8.290 nan 0.000 0.528 251 D N 0.928 121.330 120.400 0.003 0.000 2.347 251 D HA 0.342 4.982 4.640 0.001 0.000 0.235 251 D C -1.389 174.910 176.300 -0.001 0.000 1.149 251 D CA -2.098 51.906 54.000 0.007 0.000 0.850 251 D CB 1.775 42.591 40.800 0.027 0.000 1.061 251 D HN -0.050 nan 8.370 nan 0.000 0.487 252 P HA -0.140 nan 4.420 nan 0.000 0.217 252 P C 1.047 178.346 177.300 -0.001 0.000 1.148 252 P CA 0.944 64.037 63.100 -0.013 0.000 0.828 252 P CB 0.288 31.977 31.700 -0.019 0.000 0.783 253 S N -1.416 114.287 115.700 0.004 0.000 2.423 253 S HA -0.064 4.407 4.470 0.001 0.000 0.231 253 S C 1.786 176.395 174.600 0.015 0.000 1.014 253 S CA 0.964 59.170 58.200 0.010 0.000 0.965 253 S CB -0.628 62.579 63.200 0.012 0.000 0.785 253 S HN 0.020 nan 8.310 nan 0.000 0.495 254 V N 1.236 121.161 119.914 0.018 0.000 2.922 254 V HA -0.030 4.090 4.120 0.001 0.000 0.242 254 V C 2.693 178.801 176.094 0.023 0.000 1.094 254 V CA 1.594 63.908 62.300 0.024 0.000 1.106 254 V CB -0.704 31.139 31.823 0.033 0.000 0.799 254 V HN 0.665 nan 8.190 nan 0.000 0.474 255 T N -1.768 112.796 114.554 0.015 0.000 2.896 255 T HA 0.116 4.467 4.350 0.001 0.000 0.263 255 T C 1.686 176.391 174.700 0.009 0.000 1.050 255 T CA 1.330 63.437 62.100 0.011 0.000 1.140 255 T CB -0.050 68.814 68.868 -0.006 0.000 0.877 255 T HN 1.101 nan 8.240 nan 0.000 0.457 256 G N 2.089 110.892 108.800 0.005 0.000 2.136 256 G HA2 -0.222 3.739 3.960 0.001 0.000 0.242 256 G HA3 -0.222 3.739 3.960 0.001 0.000 0.242 256 G C -0.113 174.786 174.900 -0.001 0.000 0.989 256 G CA 0.469 45.571 45.100 0.004 0.000 0.682 256 G HN 1.050 nan 8.290 nan 0.000 0.522 257 K N -1.159 119.236 120.400 -0.008 0.000 2.575 257 K HA 0.778 5.098 4.320 0.001 0.000 0.279 257 K C -0.900 175.684 176.600 -0.026 0.000 0.969 257 K CA -1.391 54.889 56.287 -0.013 0.000 0.868 257 K CB 1.544 34.039 32.500 -0.008 0.000 1.457 257 K HN 0.125 nan 8.250 nan 0.000 0.426 258 I N 1.480 122.032 120.570 -0.029 0.000 2.412 258 I HA 0.315 4.485 4.170 0.001 0.000 0.296 258 I C 0.607 176.692 176.117 -0.054 0.000 0.987 258 I CA -0.877 60.396 61.300 -0.044 0.000 1.180 258 I CB 1.867 39.844 38.000 -0.038 0.000 1.340 258 I HN 0.857 nan 8.210 nan 0.000 0.455 259 G N 2.405 111.158 108.800 -0.079 0.000 2.441 259 G HA2 0.357 4.318 3.960 0.001 0.000 0.243 259 G HA3 0.357 4.318 3.960 0.001 0.000 0.243 259 G C 0.547 175.396 174.900 -0.084 0.000 1.281 259 G CA 0.047 45.093 45.100 -0.090 0.000 0.854 259 G HN 0.776 nan 8.290 nan 0.000 0.560 260 T N -1.737 112.773 114.554 -0.072 0.000 3.192 260 T HA 0.130 4.481 4.350 0.001 0.000 0.295 260 T C 0.826 175.475 174.700 -0.085 0.000 0.947 260 T CA 0.097 62.152 62.100 -0.075 0.000 0.916 260 T CB 0.427 69.266 68.868 -0.047 0.000 1.169 260 T HN 0.279 nan 8.240 nan 0.000 0.540 261 D N 2.127 122.483 120.400 -0.074 0.000 2.123 261 D HA -0.010 4.630 4.640 0.001 0.000 0.196 261 D C 1.865 178.072 176.300 -0.155 0.000 0.992 261 D CA 1.075 55.041 54.000 -0.057 0.000 0.833 261 D CB -0.107 40.695 40.800 0.003 0.000 0.954 261 D HN 0.463 nan 8.370 nan 0.000 0.455 262 I N 0.548 120.986 120.570 -0.220 0.000 2.142 262 I HA -0.312 3.859 4.170 0.001 0.000 0.240 262 I C 2.354 178.138 176.117 -0.556 0.000 1.078 262 I CA 1.170 62.153 61.300 -0.527 0.000 1.343 262 I CB -0.207 37.607 38.000 -0.310 0.000 1.046 262 I HN -0.074 nan 8.210 nan 0.000 0.405 263 Q N 0.530 120.155 119.800 -0.293 0.000 2.135 263 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 263 Q C 1.347 177.244 176.000 -0.171 0.000 0.981 263 Q CA 1.408 57.087 55.803 -0.207 0.000 0.856 263 Q CB -0.199 28.462 28.738 -0.129 0.000 0.902 263 Q HN 0.411 nan 8.270 nan 0.000 0.425 264 D N -0.396 119.917 120.400 -0.145 0.000 2.336 264 D HA -0.002 4.638 4.640 0.001 0.000 0.229 264 D C -0.267 176.005 176.300 -0.047 0.000 1.061 264 D CA 0.118 54.075 54.000 -0.072 0.000 0.875 264 D CB -0.262 40.519 40.800 -0.032 0.000 0.904 264 D HN 0.200 nan 8.370 nan 0.000 0.525 265 N N 1.013 119.622 118.700 -0.151 0.000 2.727 265 N HA -0.182 4.558 4.740 0.001 0.000 0.249 265 N C -0.764 174.916 175.510 0.284 0.000 1.048 265 N CA 0.496 53.572 53.050 0.043 0.000 0.714 265 N CB -0.411 38.162 38.487 0.143 0.000 0.959 265 N HN -0.014 nan 8.380 nan 0.000 0.544 266 K N -0.016 120.476 120.400 0.154 0.000 2.202 266 K HA 0.208 4.528 4.320 0.001 0.000 0.264 266 K C 0.272 176.846 176.600 -0.042 0.000 1.010 266 K CA -0.425 55.925 56.287 0.104 0.000 0.940 266 K CB 0.981 33.512 32.500 0.051 0.000 0.983 266 K HN 0.304 nan 8.250 nan 0.000 0.475 267 C N 3.081 122.205 119.300 -0.293 0.000 2.518 267 C HA 0.139 4.600 4.460 0.001 0.000 0.456 267 C C 0.930 175.810 174.990 -0.183 0.000 1.016 267 C CA -0.158 58.406 59.018 -0.757 0.000 1.210 267 C CB -1.954 25.478 27.740 -0.513 0.000 1.542 267 C HN 0.640 nan 8.230 nan 0.000 0.545 268 S N 2.730 118.339 115.700 -0.150 0.000 2.632 268 S HA 0.222 4.693 4.470 0.001 0.000 0.271 268 S C 0.582 175.045 174.600 -0.228 0.000 1.260 268 S CA -0.544 57.653 58.200 -0.005 0.000 1.010 268 S CB 0.443 63.684 63.200 0.069 0.000 0.965 268 S HN 0.902 nan 8.310 nan 0.000 0.534 269 W N 4.047 125.043 121.300 -0.507 0.000 2.374 269 W HA -0.069 4.592 4.660 0.001 0.000 0.288 269 W C 1.451 177.685 176.519 -0.474 0.000 1.218 269 W CA 1.183 58.044 57.345 -0.806 0.000 1.245 269 W CB -0.331 28.770 29.460 -0.598 0.000 1.126 269 W HN 0.721 nan 8.180 nan 0.000 0.545 270 L N -0.527 120.596 121.223 -0.166 0.000 2.017 270 L HA -0.237 4.103 4.340 0.001 0.000 0.208 270 L C 2.458 178.915 176.870 -0.688 0.000 1.073 270 L CA 1.441 56.008 54.840 -0.454 0.000 0.745 270 L CB -1.463 40.416 42.059 -0.300 0.000 0.894 270 L HN -0.077 nan 8.230 nan 0.000 0.432 271 V N -0.644 119.043 119.914 -0.379 0.000 2.515 271 V HA -0.192 3.929 4.120 0.001 0.000 0.250 271 V C 2.324 178.236 176.094 -0.303 0.000 1.058 271 V CA 1.354 63.490 62.300 -0.273 0.000 1.064 271 V CB 0.330 31.971 31.823 -0.304 0.000 0.675 271 V HN 0.202 nan 8.190 nan 0.000 0.461 272 V N -0.165 119.503 119.914 -0.410 0.000 2.358 272 V HA -0.204 3.917 4.120 0.001 0.000 0.246 272 V C 2.584 178.420 176.094 -0.430 0.000 1.047 272 V CA 1.959 64.039 62.300 -0.367 0.000 1.035 272 V CB -0.621 30.921 31.823 -0.468 0.000 0.658 272 V HN 0.525 nan 8.190 nan 0.000 0.452 273 Q N -1.089 118.298 119.800 -0.688 0.000 2.172 273 Q HA -0.154 4.186 4.340 0.001 0.000 0.200 273 Q C 2.418 178.175 176.000 -0.404 0.000 0.964 273 Q CA 1.753 57.154 55.803 -0.669 0.000 0.855 273 Q CB -1.039 27.035 28.738 -1.108 0.000 0.918 273 Q HN 0.722 nan 8.270 nan 0.000 0.444 274 C N 0.247 119.320 119.300 -0.377 0.000 2.432 274 C HA 0.004 4.464 4.460 0.001 0.000 0.280 274 C C 2.479 177.431 174.990 -0.063 0.000 1.353 274 C CA 0.223 59.140 59.018 -0.168 0.000 1.766 274 C CB -0.978 26.732 27.740 -0.050 0.000 1.924 274 C HN 0.414 nan 8.230 nan 0.000 0.509 275 L N 0.173 121.348 121.223 -0.081 0.000 2.478 275 L HA -0.005 4.335 4.340 0.001 0.000 0.223 275 L C 2.643 179.495 176.870 -0.030 0.000 1.140 275 L CA 0.935 55.778 54.840 0.004 0.000 0.842 275 L CB -0.440 41.640 42.059 0.035 0.000 0.953 275 L HN 0.446 nan 8.230 nan 0.000 0.452 276 Q N -0.590 119.156 119.800 -0.089 0.000 2.402 276 Q HA 0.036 4.376 4.340 0.001 0.000 0.206 276 Q C 1.608 177.570 176.000 -0.064 0.000 0.919 276 Q CA 0.447 56.200 55.803 -0.083 0.000 0.923 276 Q CB 0.447 29.115 28.738 -0.118 0.000 1.048 276 Q HN 0.442 nan 8.270 nan 0.000 0.515 277 R N -0.242 120.221 120.500 -0.061 0.000 2.404 277 R HA 0.309 4.650 4.340 0.001 0.000 0.237 277 R C 0.235 176.531 176.300 -0.005 0.000 0.907 277 R CA -0.024 56.053 56.100 -0.037 0.000 1.063 277 R CB 0.802 31.073 30.300 -0.049 0.000 1.134 277 R HN -0.044 nan 8.270 nan 0.000 0.529 278 A N 1.704 124.533 122.820 0.014 0.000 2.407 278 A HA 0.294 4.615 4.320 0.001 0.000 0.248 278 A C 0.523 178.133 177.584 0.045 0.000 1.082 278 A CA -0.135 51.933 52.037 0.052 0.000 0.785 278 A CB 0.308 19.370 19.000 0.104 0.000 1.020 278 A HN 0.250 nan 8.150 nan 0.000 0.489 279 T N -0.116 114.468 114.554 0.051 0.000 2.927 279 T HA 0.512 4.863 4.350 0.001 0.000 0.281 279 T C -2.030 172.708 174.700 0.063 0.000 0.998 279 T CA -1.699 60.422 62.100 0.036 0.000 1.019 279 T CB 1.061 69.945 68.868 0.028 0.000 1.061 279 T HN 0.284 nan 8.240 nan 0.000 0.518 280 P HA -0.238 nan 4.420 nan 0.000 0.218 280 P C 1.658 179.019 177.300 0.102 0.000 1.152 280 P CA 1.446 64.575 63.100 0.048 0.000 0.857 280 P CB 0.061 31.768 31.700 0.011 0.000 0.787 281 E N -0.201 120.041 120.200 0.070 0.000 2.112 281 E HA -0.178 4.172 4.350 0.001 0.000 0.190 281 E C 1.904 178.544 176.600 0.068 0.000 0.979 281 E CA 1.063 57.499 56.400 0.062 0.000 0.814 281 E CB -0.971 28.752 29.700 0.038 0.000 0.762 281 E HN 0.370 nan 8.360 nan 0.000 0.460 282 Q N 0.068 119.913 119.800 0.075 0.000 2.046 282 Q HA -0.158 4.182 4.340 0.001 0.000 0.200 282 Q C 2.081 178.129 176.000 0.080 0.000 0.975 282 Q CA 1.598 57.442 55.803 0.068 0.000 0.836 282 Q CB -0.438 28.343 28.738 0.071 0.000 0.896 282 Q HN 0.344 nan 8.270 nan 0.000 0.428 283 Y N 1.677 121.976 120.300 -0.001 0.000 2.193 283 Y HA -0.346 4.204 4.550 0.001 0.000 0.285 283 Y C 2.401 178.297 175.900 -0.007 0.000 1.166 283 Y CA 1.979 60.073 58.100 -0.009 0.000 1.181 283 Y CB -0.042 38.407 38.460 -0.017 0.000 0.976 283 Y HN 0.078 nan 8.280 nan 0.000 0.520 284 Q N 0.629 120.455 119.800 0.045 0.000 2.050 284 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 284 Q C 2.131 178.070 176.000 -0.101 0.000 0.980 284 Q CA 2.393 58.175 55.803 -0.034 0.000 0.840 284 Q CB -0.515 28.251 28.738 0.047 0.000 0.898 284 Q HN 0.697 nan 8.270 nan 0.000 0.424 285 I N -0.247 120.288 120.570 -0.058 0.000 2.286 285 I HA -0.250 3.921 4.170 0.001 0.000 0.248 285 I C 2.009 178.076 176.117 -0.083 0.000 1.115 285 I CA 0.637 61.904 61.300 -0.054 0.000 1.392 285 I CB -0.309 37.675 38.000 -0.027 0.000 1.065 285 I HN 0.252 nan 8.210 nan 0.000 0.418 286 L N 1.287 122.435 121.223 -0.125 0.000 2.056 286 L HA -0.180 4.160 4.340 0.001 0.000 0.207 286 L C 2.439 179.207 176.870 -0.169 0.000 1.078 286 L CA 1.833 56.596 54.840 -0.129 0.000 0.749 286 L CB -0.641 41.321 42.059 -0.161 0.000 0.901 286 L HN 0.096 nan 8.230 nan 0.000 0.433 287 K N 0.027 120.220 120.400 -0.345 0.000 2.283 287 K HA -0.162 4.159 4.320 0.001 0.000 0.202 287 K C 1.178 177.699 176.600 -0.132 0.000 1.048 287 K CA 1.530 57.627 56.287 -0.318 0.000 0.948 287 K CB 0.002 32.207 32.500 -0.491 0.000 0.742 287 K HN 0.695 nan 8.250 nan 0.000 0.458 288 E N -1.229 118.913 120.200 -0.097 0.000 2.558 288 E HA 0.082 4.433 4.350 0.001 0.000 0.205 288 E C 0.201 176.782 176.600 -0.032 0.000 1.006 288 E CA -0.261 56.108 56.400 -0.051 0.000 0.961 288 E CB 0.441 30.113 29.700 -0.045 0.000 1.044 288 E HN 0.178 nan 8.360 nan 0.000 0.465 289 N N -0.267 118.425 118.700 -0.014 0.000 2.028 289 N HA 0.002 4.742 4.740 0.001 0.000 0.230 289 N C -1.022 174.502 175.510 0.025 0.000 1.354 289 N CA -0.164 52.880 53.050 -0.010 0.000 0.855 289 N CB 0.561 39.031 38.487 -0.029 0.000 1.111 289 N HN 0.081 nan 8.380 nan 0.000 0.480 290 Y N 1.703 121.961 120.300 -0.069 0.000 2.359 290 Y HA 0.397 4.947 4.550 0.001 0.000 0.330 290 Y C 1.466 177.358 175.900 -0.012 0.000 1.143 290 Y CA 1.288 59.369 58.100 -0.032 0.000 1.318 290 Y CB 0.726 39.191 38.460 0.007 0.000 1.234 290 Y HN 0.352 nan 8.280 nan 0.000 0.522 291 G N 3.336 111.917 108.800 -0.365 0.000 2.136 291 G HA2 -0.192 3.768 3.960 0.001 0.000 0.242 291 G HA3 -0.192 3.768 3.960 0.001 0.000 0.242 291 G C -0.294 174.533 174.900 -0.121 0.000 0.989 291 G CA -0.226 44.755 45.100 -0.199 0.000 0.682 291 G HN 0.504 nan 8.290 nan 0.000 0.522 292 Q N -0.984 118.736 119.800 -0.133 0.000 2.266 292 Q HA 0.595 4.935 4.340 0.001 0.000 0.261 292 Q C 0.745 176.687 176.000 -0.097 0.000 0.985 292 Q CA -0.657 55.093 55.803 -0.088 0.000 0.873 292 Q CB 1.726 30.422 28.738 -0.069 0.000 1.306 292 Q HN 0.130 nan 8.270 nan 0.000 0.447 293 K N 0.570 120.928 120.400 -0.071 0.000 2.284 293 K HA 0.050 4.370 4.320 0.001 0.000 0.198 293 K C -0.256 176.307 176.600 -0.061 0.000 1.048 293 K CA 0.373 56.620 56.287 -0.066 0.000 0.987 293 K CB 0.317 32.788 32.500 -0.048 0.000 0.800 293 K HN 0.469 nan 8.250 nan 0.000 0.486 294 E N 0.592 120.760 120.200 -0.054 0.000 2.493 294 E HA 0.014 4.365 4.350 0.001 0.000 0.255 294 E C 0.896 177.462 176.600 -0.057 0.000 0.999 294 E CA 0.335 56.706 56.400 -0.048 0.000 0.934 294 E CB 0.731 30.406 29.700 -0.041 0.000 0.940 294 E HN 0.204 nan 8.360 nan 0.000 0.473 295 A N 4.755 127.543 122.820 -0.053 0.000 1.958 295 A HA -0.341 3.979 4.320 0.001 0.000 0.221 295 A C 1.877 179.425 177.584 -0.059 0.000 1.178 295 A CA 2.107 54.108 52.037 -0.059 0.000 0.642 295 A CB -0.587 18.384 19.000 -0.049 0.000 0.816 295 A HN 0.819 nan 8.150 nan 0.000 0.453 296 E N 0.190 120.361 120.200 -0.049 0.000 2.077 296 E HA -0.248 4.103 4.350 0.001 0.000 0.193 296 E C 1.804 178.372 176.600 -0.053 0.000 0.989 296 E CA 1.451 57.823 56.400 -0.045 0.000 0.800 296 E CB -0.367 29.312 29.700 -0.035 0.000 0.746 296 E HN 0.649 nan 8.360 nan 0.000 0.452 297 K N 0.791 121.157 120.400 -0.057 0.000 2.103 297 K HA -0.025 4.296 4.320 0.001 0.000 0.204 297 K C 2.309 178.858 176.600 -0.085 0.000 1.052 297 K CA 1.134 57.384 56.287 -0.062 0.000 0.945 297 K CB 0.007 32.473 32.500 -0.057 0.000 0.722 297 K HN 0.011 nan 8.250 nan 0.000 0.443 298 V N 1.784 121.639 119.914 -0.099 0.000 2.295 298 V HA -0.247 3.874 4.120 0.001 0.000 0.246 298 V C 2.431 178.440 176.094 -0.142 0.000 1.049 298 V CA 2.049 64.270 62.300 -0.132 0.000 1.024 298 V CB -0.708 31.037 31.823 -0.131 0.000 0.648 298 V HN 0.339 nan 8.190 nan 0.000 0.447 299 A N 0.004 122.758 122.820 -0.109 0.000 1.940 299 A HA -0.256 4.064 4.320 0.001 0.000 0.219 299 A C 2.358 179.883 177.584 -0.098 0.000 1.176 299 A CA 1.954 53.932 52.037 -0.098 0.000 0.631 299 A CB -0.499 18.462 19.000 -0.066 0.000 0.814 299 A HN 0.548 nan 8.150 nan 0.000 0.446 300 R N -0.754 119.692 120.500 -0.090 0.000 2.081 300 R HA -0.080 4.261 4.340 0.001 0.000 0.235 300 R C 2.057 178.282 176.300 -0.125 0.000 1.131 300 R CA 1.461 57.513 56.100 -0.080 0.000 0.960 300 R CB -0.656 29.607 30.300 -0.062 0.000 0.856 300 R HN 0.402 nan 8.270 nan 0.000 0.436 301 V N 1.696 121.500 119.914 -0.183 0.000 2.255 301 V HA -0.300 3.820 4.120 0.001 0.000 0.247 301 V C 2.428 178.188 176.094 -0.558 0.000 1.051 301 V CA 1.995 64.090 62.300 -0.342 0.000 1.018 301 V CB -0.538 31.099 31.823 -0.310 0.000 0.641 301 V HN 0.333 nan 8.190 nan 0.000 0.445 302 K N 0.330 120.479 120.400 -0.419 0.000 2.103 302 K HA -0.211 4.110 4.320 0.001 0.000 0.207 302 K C 2.136 178.709 176.600 -0.044 0.000 1.048 302 K CA 1.628 57.738 56.287 -0.294 0.000 0.930 302 K CB -0.344 32.020 32.500 -0.228 0.000 0.716 302 K HN 0.436 nan 8.250 nan 0.000 0.444 303 A N 1.223 124.011 122.820 -0.052 0.000 1.902 303 A HA -0.148 4.173 4.320 0.001 0.000 0.217 303 A C 2.042 179.663 177.584 0.061 0.000 1.181 303 A CA 1.401 53.453 52.037 0.024 0.000 0.623 303 A CB -0.631 18.368 19.000 -0.002 0.000 0.818 303 A HN 0.404 nan 8.150 nan 0.000 0.443 304 L N -1.385 119.849 121.223 0.017 0.000 2.083 304 L HA -0.138 4.203 4.340 0.001 0.000 0.209 304 L C 2.264 179.272 176.870 0.230 0.000 1.083 304 L CA 1.824 56.713 54.840 0.082 0.000 0.752 304 L CB -0.864 41.221 42.059 0.042 0.000 0.899 304 L HN 0.451 nan 8.230 nan 0.000 0.433 305 Y N 0.848 121.224 120.300 0.126 0.000 2.128 305 Y HA -0.230 4.320 4.550 0.001 0.000 0.284 305 Y C 2.618 178.616 175.900 0.163 0.000 1.154 305 Y CA 1.563 59.774 58.100 0.185 0.000 1.149 305 Y CB -1.046 37.642 38.460 0.380 0.000 0.976 305 Y HN 0.414 nan 8.280 nan 0.000 0.505 306 E N -0.090 120.328 120.200 0.363 0.000 2.077 306 E HA -0.249 4.102 4.350 0.001 0.000 0.193 306 E C 2.130 178.804 176.600 0.123 0.000 0.989 306 E CA 1.234 57.753 56.400 0.199 0.000 0.800 306 E CB -0.248 29.571 29.700 0.199 0.000 0.746 306 E HN 0.540 nan 8.360 nan 0.000 0.452 307 E N 1.024 121.297 120.200 0.122 0.000 2.085 307 E HA -0.187 4.163 4.350 0.001 0.000 0.194 307 E C 1.743 178.385 176.600 0.070 0.000 0.994 307 E CA 0.819 57.268 56.400 0.082 0.000 0.801 307 E CB -0.001 29.743 29.700 0.073 0.000 0.743 307 E HN 0.222 nan 8.360 nan 0.000 0.453 308 L N 0.934 122.209 121.223 0.087 0.000 2.627 308 L HA -0.005 4.336 4.340 0.001 0.000 0.233 308 L C -0.053 176.838 176.870 0.035 0.000 1.144 308 L CA 0.045 54.917 54.840 0.053 0.000 0.892 308 L CB -0.168 41.922 42.059 0.051 0.000 1.039 308 L HN 0.117 nan 8.230 nan 0.000 0.442 309 D N 0.262 120.689 120.400 0.045 0.000 2.708 309 D HA -0.220 4.420 4.640 0.001 0.000 0.236 309 D C 1.243 177.552 176.300 0.015 0.000 1.146 309 D CA 0.569 54.584 54.000 0.025 0.000 0.662 309 D CB -0.945 39.868 40.800 0.021 0.000 1.059 309 D HN 0.378 nan 8.370 nan 0.000 0.428 310 L N -0.924 120.306 121.223 0.011 0.000 2.131 310 L HA -0.121 4.219 4.340 0.001 0.000 0.210 310 L C -0.444 176.474 176.870 0.080 0.000 1.092 310 L CA 1.160 56.010 54.840 0.017 0.000 0.759 310 L CB -1.207 40.836 42.059 -0.028 0.000 0.903 310 L HN 0.125 nan 8.230 nan 0.000 0.435 311 P HA -0.162 nan 4.420 nan 0.000 0.216 311 P C 1.433 178.759 177.300 0.043 0.000 1.150 311 P CA 1.681 64.775 63.100 -0.010 0.000 0.837 311 P CB 0.069 31.649 31.700 -0.200 0.000 0.786 312 A N -0.910 121.929 122.820 0.032 0.000 1.930 312 A HA -0.079 4.242 4.320 0.001 0.000 0.215 312 A C 2.244 179.861 177.584 0.055 0.000 1.176 312 A CA 1.168 53.223 52.037 0.030 0.000 0.632 312 A CB -1.511 17.502 19.000 0.021 0.000 0.819 312 A HN -0.005 nan 8.150 nan 0.000 0.445 313 V N -0.985 118.992 119.914 0.104 0.000 2.343 313 V HA -0.249 3.872 4.120 0.001 0.000 0.247 313 V C 2.272 178.526 176.094 0.268 0.000 1.051 313 V CA 2.181 64.583 62.300 0.170 0.000 1.036 313 V CB -0.929 30.994 31.823 0.166 0.000 0.654 313 V HN 0.663 nan 8.190 nan 0.000 0.451 314 F N -0.117 119.922 119.950 0.148 0.000 2.146 314 F HA -0.103 4.425 4.527 0.001 0.000 0.298 314 F C 2.121 177.858 175.800 -0.105 0.000 1.096 314 F CA 1.375 59.335 58.000 -0.067 0.000 1.275 314 F CB -0.241 38.435 39.000 -0.540 0.000 1.008 314 F HN 0.011 nan 8.300 nan 0.000 0.480 315 L N 0.252 121.319 121.223 -0.260 0.000 2.012 315 L HA -0.266 4.075 4.340 0.001 0.000 0.210 315 L C 2.458 179.184 176.870 -0.240 0.000 1.073 315 L CA 2.193 56.872 54.840 -0.269 0.000 0.748 315 L CB -0.622 41.384 42.059 -0.088 0.000 0.891 315 L HN 0.299 nan 8.230 nan 0.000 0.431 316 Q N -0.862 118.867 119.800 -0.118 0.000 2.167 316 Q HA -0.276 4.064 4.340 0.001 0.000 0.202 316 Q C 1.907 177.851 176.000 -0.094 0.000 0.970 316 Q CA 1.870 57.627 55.803 -0.076 0.000 0.855 316 Q CB -0.609 28.126 28.738 -0.005 0.000 0.911 316 Q HN 0.612 nan 8.270 nan 0.000 0.438 317 Y N 0.580 120.760 120.300 -0.200 0.000 2.200 317 Y HA -0.131 4.419 4.550 0.001 0.000 0.290 317 Y C 2.104 177.864 175.900 -0.232 0.000 1.137 317 Y CA 2.061 60.057 58.100 -0.174 0.000 1.163 317 Y CB -0.118 38.249 38.460 -0.155 0.000 0.988 317 Y HN 0.338 nan 8.280 nan 0.000 0.518 318 E N 0.267 120.148 120.200 -0.531 0.000 2.085 318 E HA -0.248 4.102 4.350 0.001 0.000 0.194 318 E C 1.850 178.253 176.600 -0.328 0.000 0.994 318 E CA 1.806 57.942 56.400 -0.440 0.000 0.801 318 E CB -0.133 29.306 29.700 -0.435 0.000 0.743 318 E HN 0.712 nan 8.360 nan 0.000 0.453 319 E N 0.367 120.405 120.200 -0.268 0.000 2.072 319 E HA -0.184 4.167 4.350 0.001 0.000 0.191 319 E C 1.865 178.367 176.600 -0.162 0.000 0.985 319 E CA 1.237 57.529 56.400 -0.180 0.000 0.801 319 E CB -0.067 29.547 29.700 -0.142 0.000 0.750 319 E HN 0.356 nan 8.360 nan 0.000 0.452 320 D N 0.499 120.775 120.400 -0.208 0.000 2.144 320 D HA -0.118 4.522 4.640 0.001 0.000 0.200 320 D C 2.041 178.214 176.300 -0.213 0.000 0.978 320 D CA 0.915 54.807 54.000 -0.179 0.000 0.833 320 D CB -0.346 40.359 40.800 -0.158 0.000 0.961 320 D HN 0.002 nan 8.370 nan 0.000 0.470 321 S N -0.440 115.030 115.700 -0.385 0.000 2.356 321 S HA -0.228 4.243 4.470 0.001 0.000 0.223 321 S C 2.060 176.531 174.600 -0.215 0.000 1.032 321 S CA 0.812 58.819 58.200 -0.322 0.000 1.005 321 S CB -0.460 62.418 63.200 -0.537 0.000 0.867 321 S HN 0.277 nan 8.310 nan 0.000 0.449 322 Y N 2.256 122.296 120.300 -0.434 0.000 2.128 322 Y HA -0.126 4.424 4.550 0.001 0.000 0.284 322 Y C 2.649 178.297 175.900 -0.419 0.000 1.154 322 Y CA 2.039 59.728 58.100 -0.685 0.000 1.149 322 Y CB -0.808 37.244 38.460 -0.680 0.000 0.976 322 Y HN 0.322 nan 8.280 nan 0.000 0.505 323 S N -0.887 114.695 115.700 -0.196 0.000 2.370 323 S HA -0.288 4.182 4.470 0.001 0.000 0.226 323 S C 1.800 176.296 174.600 -0.174 0.000 1.033 323 S CA 1.594 59.684 58.200 -0.183 0.000 1.011 323 S CB -0.745 62.407 63.200 -0.080 0.000 0.852 323 S HN 0.679 nan 8.310 nan 0.000 0.457 324 H N 1.783 120.716 119.070 -0.230 0.000 2.353 324 H HA 0.024 4.580 4.556 0.001 0.000 0.300 324 H C 1.870 177.070 175.328 -0.213 0.000 1.090 324 H CA 1.406 57.346 56.048 -0.179 0.000 1.327 324 H CB -0.446 29.238 29.762 -0.132 0.000 1.383 324 H HN 0.213 nan 8.280 nan 0.000 0.508 325 I N 0.021 120.355 120.570 -0.393 0.000 2.226 325 I HA -0.248 3.922 4.170 0.001 0.000 0.245 325 I C 2.150 177.995 176.117 -0.453 0.000 1.100 325 I CA 1.014 62.038 61.300 -0.460 0.000 1.374 325 I CB -0.846 36.892 38.000 -0.437 0.000 1.057 325 I HN 0.355 nan 8.210 nan 0.000 0.413 326 M N 0.445 119.727 119.600 -0.530 0.000 2.117 326 M HA -0.134 4.346 4.480 0.001 0.000 0.262 326 M C 2.525 178.657 176.300 -0.280 0.000 1.065 326 M CA 1.835 56.873 55.300 -0.437 0.000 1.114 326 M CB -1.430 30.876 32.600 -0.490 0.000 1.361 326 M HN 0.239 nan 8.290 nan 0.000 0.408 327 A N 0.213 122.892 122.820 -0.236 0.000 1.902 327 A HA -0.120 4.201 4.320 0.001 0.000 0.217 327 A C 2.334 179.828 177.584 -0.151 0.000 1.181 327 A CA 1.254 53.201 52.037 -0.150 0.000 0.623 327 A CB -0.900 18.061 19.000 -0.064 0.000 0.818 327 A HN 0.461 nan 8.150 nan 0.000 0.443 328 L N -0.600 120.491 121.223 -0.220 0.000 2.046 328 L HA -0.186 4.154 4.340 0.001 0.000 0.208 328 L C 2.508 179.310 176.870 -0.114 0.000 1.077 328 L CA 1.283 56.044 54.840 -0.132 0.000 0.747 328 L CB -0.468 41.390 42.059 -0.336 0.000 0.896 328 L HN 0.398 nan 8.230 nan 0.000 0.432 329 I N -0.224 120.205 120.570 -0.234 0.000 2.179 329 I HA -0.294 3.876 4.170 0.001 0.000 0.242 329 I C 2.571 178.592 176.117 -0.160 0.000 1.088 329 I CA 1.331 62.484 61.300 -0.244 0.000 1.357 329 I CB -0.242 37.641 38.000 -0.195 0.000 1.051 329 I HN 0.280 nan 8.210 nan 0.000 0.409 330 E N 0.912 121.022 120.200 -0.151 0.000 2.160 330 E HA -0.302 4.049 4.350 0.001 0.000 0.195 330 E C 2.117 178.622 176.600 -0.159 0.000 0.991 330 E CA 1.627 57.948 56.400 -0.131 0.000 0.810 330 E CB -0.065 29.558 29.700 -0.128 0.000 0.742 330 E HN 0.474 nan 8.360 nan 0.000 0.466 331 Q N -1.755 117.918 119.800 -0.211 0.000 2.324 331 Q HA -0.020 4.321 4.340 0.001 0.000 0.207 331 Q C 0.839 176.522 176.000 -0.529 0.000 0.928 331 Q CA 0.661 56.228 55.803 -0.394 0.000 0.890 331 Q CB 0.220 28.630 28.738 -0.548 0.000 1.001 331 Q HN 0.446 nan 8.270 nan 0.000 0.517 332 Y N -1.363 118.831 120.300 -0.176 0.000 2.467 332 Y HA 0.375 4.925 4.550 0.001 0.000 0.250 332 Y C 1.736 177.522 175.900 -0.190 0.000 1.155 332 Y CA 0.181 58.174 58.100 -0.179 0.000 1.249 332 Y CB 0.307 38.636 38.460 -0.218 0.000 1.146 332 Y HN 0.169 nan 8.280 nan 0.000 0.524 333 A N 1.397 124.170 122.820 -0.078 0.000 1.845 333 A HA 0.056 4.377 4.320 0.001 0.000 0.215 333 A C 1.714 179.366 177.584 0.114 0.000 1.195 333 A CA 0.903 52.963 52.037 0.037 0.000 0.616 333 A CB -1.185 17.871 19.000 0.093 0.000 0.832 333 A HN 0.282 nan 8.150 nan 0.000 0.443 334 A N 0.413 123.254 122.820 0.035 0.000 2.561 334 A HA 0.346 4.666 4.320 0.001 0.000 0.234 334 A C -0.645 176.954 177.584 0.026 0.000 1.055 334 A CA -0.015 52.035 52.037 0.021 0.000 0.756 334 A CB -0.193 18.797 19.000 -0.017 0.000 0.986 334 A HN 0.431 nan 8.150 nan 0.000 0.505 335 P HA 0.087 nan 4.420 nan 0.000 0.245 335 P C -0.046 177.262 177.300 0.015 0.000 1.212 335 P CA 0.276 63.383 63.100 0.010 0.000 0.774 335 P CB -0.050 31.651 31.700 0.001 0.000 0.999 336 L N 1.052 122.302 121.223 0.045 0.000 2.452 336 L HA 0.242 4.583 4.340 0.001 0.000 0.267 336 L C -2.036 174.858 176.870 0.040 0.000 1.188 336 L CA -2.138 52.720 54.840 0.031 0.000 0.821 336 L CB -0.440 41.660 42.059 0.069 0.000 1.102 336 L HN -0.218 nan 8.230 nan 0.000 0.470 337 P HA 0.116 nan 4.420 nan 0.000 0.271 337 P C -2.102 175.208 177.300 0.017 0.000 1.226 337 P CA -1.079 62.010 63.100 -0.018 0.000 0.765 337 P CB 0.413 32.077 31.700 -0.060 0.000 0.835 338 P HA -0.240 nan 4.420 nan 0.000 0.217 338 P C 1.280 178.633 177.300 0.087 0.000 1.148 338 P CA 1.641 64.825 63.100 0.140 0.000 0.828 338 P CB -0.224 31.516 31.700 0.067 0.000 0.783 339 A N -0.604 122.220 122.820 0.008 0.000 1.986 339 A HA -0.214 4.107 4.320 0.001 0.000 0.220 339 A C 2.288 179.832 177.584 -0.067 0.000 1.171 339 A CA 1.869 53.895 52.037 -0.018 0.000 0.640 339 A CB -1.775 17.206 19.000 -0.030 0.000 0.811 339 A HN 0.062 nan 8.150 nan 0.000 0.451 340 V N -1.390 118.413 119.914 -0.185 0.000 2.332 340 V HA -0.281 3.839 4.120 0.001 0.000 0.248 340 V C 2.262 178.120 176.094 -0.394 0.000 1.055 340 V CA 2.330 64.405 62.300 -0.375 0.000 1.038 340 V CB -0.927 30.485 31.823 -0.684 0.000 0.651 340 V HN 0.615 nan 8.190 nan 0.000 0.450 341 F N -0.911 119.032 119.950 -0.011 0.000 2.317 341 F HA 0.139 4.667 4.527 0.001 0.000 0.293 341 F C 2.033 177.828 175.800 -0.008 0.000 1.085 341 F CA 0.636 58.631 58.000 -0.008 0.000 1.390 341 F CB -0.648 38.332 39.000 -0.033 0.000 1.077 341 F HN -0.001 nan 8.300 nan 0.000 0.517 342 L N -0.083 121.225 121.223 0.141 0.000 2.131 342 L HA -0.107 4.234 4.340 0.001 0.000 0.210 342 L C 2.718 179.626 176.870 0.064 0.000 1.092 342 L CA 1.317 56.199 54.840 0.070 0.000 0.759 342 L CB -1.359 40.722 42.059 0.036 0.000 0.903 342 L HN 0.287 nan 8.230 nan 0.000 0.435 343 G N 0.098 108.926 108.800 0.047 0.000 2.418 343 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 343 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 343 G C 1.548 176.472 174.900 0.039 0.000 1.158 343 G CA 0.510 45.634 45.100 0.039 0.000 0.771 343 G HN 0.129 nan 8.290 nan 0.000 0.545 344 L N 1.127 122.401 121.223 0.085 0.000 2.056 344 L HA 0.195 4.536 4.340 0.001 0.000 0.207 344 L C 3.249 180.229 176.870 0.183 0.000 1.078 344 L CA 1.711 56.628 54.840 0.129 0.000 0.749 344 L CB -0.750 41.429 42.059 0.201 0.000 0.901 344 L HN 0.265 nan 8.230 nan 0.000 0.433 345 A N -0.654 122.287 122.820 0.202 0.000 1.908 345 A HA -0.283 4.037 4.320 0.001 0.000 0.218 345 A C 2.502 180.285 177.584 0.332 0.000 1.181 345 A CA 1.991 54.206 52.037 0.297 0.000 0.627 345 A CB -0.631 18.428 19.000 0.098 0.000 0.818 345 A HN 0.418 nan 8.150 nan 0.000 0.445 346 R N -0.397 120.210 120.500 0.178 0.000 2.120 346 R HA -0.117 4.224 4.340 0.001 0.000 0.234 346 R C 2.074 178.436 176.300 0.104 0.000 1.123 346 R CA 1.635 57.813 56.100 0.129 0.000 0.975 346 R CB -0.165 30.169 30.300 0.058 0.000 0.866 346 R HN 0.437 nan 8.270 nan 0.000 0.446 347 K N 0.576 121.010 120.400 0.056 0.000 2.031 347 K HA -0.098 4.222 4.320 0.001 0.000 0.205 347 K C 2.171 178.837 176.600 0.109 0.000 1.049 347 K CA 1.700 57.981 56.287 -0.011 0.000 0.939 347 K CB -0.119 32.265 32.500 -0.192 0.000 0.717 347 K HN 0.394 nan 8.250 nan 0.000 0.438 348 I N -2.488 118.209 120.570 0.212 0.000 2.500 348 I HA -0.086 4.084 4.170 0.001 0.000 0.252 348 I C 0.244 176.521 176.117 0.266 0.000 1.142 348 I CA 0.522 61.987 61.300 0.276 0.000 1.451 348 I CB -0.321 37.882 38.000 0.337 0.000 1.093 348 I HN -0.140 nan 8.210 nan 0.000 0.430 349 Y N 4.177 124.625 120.300 0.246 0.000 2.613 349 Y HA 0.330 4.881 4.550 0.001 0.000 0.354 349 Y C 0.446 176.399 175.900 0.088 0.000 1.063 349 Y CA -0.138 58.050 58.100 0.147 0.000 1.384 349 Y CB 0.103 38.530 38.460 -0.055 0.000 1.199 349 Y HN 0.133 nan 8.280 nan 0.000 0.517 350 K N 0.000 120.532 120.400 0.221 0.000 2.780 350 K HA 0.000 4.320 4.320 0.001 0.000 0.191 350 K CA 0.000 56.375 56.287 0.146 0.000 0.838 350 K CB 0.000 32.587 32.500 0.146 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543