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 3n45_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 0.000 176.387 176.300 0.145 0.000 2.045 8 D CA 0.000 54.074 54.000 0.123 0.000 0.868 8 D CB 0.000 40.848 40.800 0.079 0.000 0.688 9 V N 1.224 121.234 119.914 0.159 0.000 2.720 9 V HA -0.143 3.978 4.120 0.001 0.000 0.256 9 V C 1.786 177.918 176.094 0.063 0.000 1.082 9 V CA 1.414 63.765 62.300 0.084 0.000 1.101 9 V CB -0.863 30.973 31.823 0.021 0.000 0.693 9 V HN 0.281 nan 8.190 nan 0.000 0.479 10 Y N 0.898 121.204 120.300 0.010 0.000 2.200 10 Y HA -0.076 4.474 4.550 0.001 0.000 0.290 10 Y C 2.558 178.474 175.900 0.027 0.000 1.137 10 Y CA 1.199 59.300 58.100 0.002 0.000 1.163 10 Y CB -0.845 37.612 38.460 -0.004 0.000 0.988 10 Y HN 0.198 nan 8.280 nan 0.000 0.518 11 A N 0.347 123.283 122.820 0.194 0.000 1.969 11 A HA -0.226 4.095 4.320 0.001 0.000 0.218 11 A C 2.046 179.691 177.584 0.102 0.000 1.169 11 A CA 1.652 53.768 52.037 0.132 0.000 0.635 11 A CB -0.766 18.298 19.000 0.107 0.000 0.810 11 A HN 0.655 nan 8.150 nan 0.000 0.445 12 Q N -1.413 118.440 119.800 0.088 0.000 2.444 12 Q HA 0.065 4.405 4.340 0.001 0.000 0.206 12 Q C 0.656 176.705 176.000 0.081 0.000 0.948 12 Q CA 0.917 56.765 55.803 0.075 0.000 0.946 12 Q CB 0.151 28.927 28.738 0.063 0.000 1.027 12 Q HN 0.542 nan 8.270 nan 0.000 0.513 13 E N 0.834 121.080 120.200 0.076 0.000 2.453 13 E HA 0.054 4.404 4.350 0.001 0.000 0.211 13 E C 1.158 177.830 176.600 0.120 0.000 0.897 13 E CA -0.007 56.452 56.400 0.098 0.000 1.063 13 E CB 0.279 29.996 29.700 0.028 0.000 1.080 13 E HN 0.326 nan 8.360 nan 0.000 0.512 14 K N 1.267 121.736 120.400 0.115 0.000 2.001 14 K HA -0.221 4.099 4.320 0.001 0.000 0.214 14 K C 1.986 178.674 176.600 0.146 0.000 1.050 14 K CA 1.514 57.903 56.287 0.170 0.000 0.934 14 K CB 0.207 32.812 32.500 0.175 0.000 0.718 14 K HN -0.077 nan 8.250 nan 0.000 0.443 15 Q N 1.077 120.930 119.800 0.088 0.000 2.029 15 Q HA -0.220 4.121 4.340 0.001 0.000 0.209 15 Q C 1.882 177.853 176.000 -0.048 0.000 0.999 15 Q CA 1.829 57.652 55.803 0.034 0.000 0.857 15 Q CB -0.729 28.028 28.738 0.032 0.000 0.926 15 Q HN 0.470 nan 8.270 nan 0.000 0.415 16 D N -0.386 119.963 120.400 -0.085 0.000 2.178 16 D HA -0.128 4.512 4.640 0.001 0.000 0.201 16 D C 1.748 177.650 176.300 -0.662 0.000 0.980 16 D CA 0.598 54.393 54.000 -0.343 0.000 0.842 16 D CB -0.302 40.368 40.800 -0.217 0.000 0.948 16 D HN 0.162 nan 8.370 nan 0.000 0.472 17 F N 1.486 121.134 119.950 -0.503 0.000 2.113 17 F HA -0.166 4.361 4.527 0.001 0.000 0.297 17 F C 2.206 178.001 175.800 -0.009 0.000 1.103 17 F CA 0.899 58.661 58.000 -0.397 0.000 1.248 17 F CB -0.420 38.478 39.000 -0.171 0.000 0.999 17 F HN -0.242 nan 8.300 nan 0.000 0.475 18 V N 0.641 120.485 119.914 -0.118 0.000 2.427 18 V HA -0.295 3.825 4.120 0.001 0.000 0.248 18 V C 2.240 178.256 176.094 -0.130 0.000 1.051 18 V CA 2.125 64.347 62.300 -0.129 0.000 1.048 18 V CB -0.784 30.992 31.823 -0.077 0.000 0.666 18 V HN 0.410 nan 8.190 nan 0.000 0.456 19 Q N -0.816 118.892 119.800 -0.153 0.000 2.291 19 Q HA -0.233 4.107 4.340 0.001 0.000 0.205 19 Q C 2.077 177.967 176.000 -0.183 0.000 0.970 19 Q CA 1.478 57.191 55.803 -0.150 0.000 0.876 19 Q CB -0.250 28.398 28.738 -0.149 0.000 0.935 19 Q HN 0.770 nan 8.270 nan 0.000 0.455 20 H N -0.207 118.657 119.070 -0.342 0.000 2.495 20 H HA -0.100 4.456 4.556 0.001 0.000 0.287 20 H C 1.471 176.547 175.328 -0.420 0.000 1.033 20 H CA 0.730 56.588 56.048 -0.316 0.000 1.307 20 H CB -0.064 29.538 29.762 -0.267 0.000 1.401 20 H HN 0.225 nan 8.280 nan 0.000 0.555 21 F N 0.481 119.997 119.950 -0.722 0.000 2.126 21 F HA -0.247 4.280 4.527 0.001 0.000 0.299 21 F C 2.410 177.798 175.800 -0.687 0.000 1.096 21 F CA 1.666 59.002 58.000 -1.107 0.000 1.255 21 F CB -0.605 37.716 39.000 -1.132 0.000 0.997 21 F HN 0.085 nan 8.300 nan 0.000 0.479 22 S N -0.182 115.247 115.700 -0.451 0.000 2.359 22 S HA -0.331 4.140 4.470 0.001 0.000 0.224 22 S C 2.008 176.332 174.600 -0.460 0.000 1.035 22 S CA 1.606 59.565 58.200 -0.401 0.000 1.018 22 S CB -0.583 62.487 63.200 -0.217 0.000 0.876 22 S HN 0.641 nan 8.310 nan 0.000 0.448 23 Q N 0.347 119.864 119.800 -0.473 0.000 2.084 23 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 23 Q C 1.984 177.718 176.000 -0.443 0.000 0.978 23 Q CA 1.204 56.758 55.803 -0.416 0.000 0.844 23 Q CB -0.144 28.323 28.738 -0.452 0.000 0.898 23 Q HN 0.369 nan 8.270 nan 0.000 0.426 24 I N 0.556 120.738 120.570 -0.647 0.000 2.163 24 I HA -0.252 3.918 4.170 0.001 0.000 0.243 24 I C 2.417 178.237 176.117 -0.496 0.000 1.085 24 I CA 1.000 61.977 61.300 -0.538 0.000 1.347 24 I CB -1.258 36.310 38.000 -0.720 0.000 1.044 24 I HN 0.161 nan 8.210 nan 0.000 0.408 25 V N 0.858 120.348 119.914 -0.706 0.000 2.343 25 V HA -0.257 3.863 4.120 0.001 0.000 0.247 25 V C 2.764 178.663 176.094 -0.324 0.000 1.051 25 V CA 1.888 63.856 62.300 -0.554 0.000 1.036 25 V CB -0.802 30.623 31.823 -0.662 0.000 0.654 25 V HN 0.401 nan 8.190 nan 0.000 0.451 26 R N -0.008 120.313 120.500 -0.298 0.000 2.080 26 R HA -0.162 4.179 4.340 0.001 0.000 0.236 26 R C 2.241 178.453 176.300 -0.146 0.000 1.137 26 R CA 2.032 58.016 56.100 -0.193 0.000 0.943 26 R CB -0.422 29.772 30.300 -0.176 0.000 0.846 26 R HN 0.381 nan 8.270 nan 0.000 0.431 27 V N 1.375 121.206 119.914 -0.139 0.000 2.407 27 V HA -0.228 3.892 4.120 0.001 0.000 0.248 27 V C 2.321 178.374 176.094 -0.069 0.000 1.055 27 V CA 1.582 63.833 62.300 -0.081 0.000 1.049 27 V CB -0.303 31.515 31.823 -0.007 0.000 0.662 27 V HN 0.363 nan 8.190 nan 0.000 0.455 28 L N 0.398 121.563 121.223 -0.097 0.000 2.217 28 L HA -0.062 4.278 4.340 0.001 0.000 0.211 28 L C 2.187 179.015 176.870 -0.070 0.000 1.107 28 L CA 1.732 56.525 54.840 -0.078 0.000 0.783 28 L CB -0.596 41.397 42.059 -0.109 0.000 0.919 28 L HN 0.547 nan 8.230 nan 0.000 0.442 29 T N -4.628 109.872 114.554 -0.090 0.000 3.244 29 T HA 0.046 4.397 4.350 0.001 0.000 0.254 29 T C 0.946 175.613 174.700 -0.056 0.000 1.024 29 T CA -0.167 61.892 62.100 -0.069 0.000 0.920 29 T CB 0.200 69.018 68.868 -0.084 0.000 1.042 29 T HN 0.227 nan 8.240 nan 0.000 0.572 30 E N 0.333 120.501 120.200 -0.053 0.000 2.538 30 E HA 0.105 4.455 4.350 0.001 0.000 0.207 30 E C 0.941 177.523 176.600 -0.030 0.000 1.002 30 E CA 0.006 56.377 56.400 -0.048 0.000 0.952 30 E CB 0.198 29.861 29.700 -0.062 0.000 1.031 30 E HN 0.430 nan 8.360 nan 0.000 0.476 31 D N 0.358 120.755 120.400 -0.006 0.000 2.339 31 D HA -0.081 4.560 4.640 0.001 0.000 0.217 31 D C 1.500 177.843 176.300 0.072 0.000 1.050 31 D CA 0.416 54.441 54.000 0.042 0.000 0.856 31 D CB 0.303 41.134 40.800 0.051 0.000 0.922 31 D HN 0.295 nan 8.370 nan 0.000 0.518 32 E N -0.537 119.678 120.200 0.025 0.000 2.190 32 E HA -0.094 4.256 4.350 0.001 0.000 0.191 32 E C 1.615 178.214 176.600 -0.002 0.000 0.978 32 E CA 0.228 56.645 56.400 0.028 0.000 0.839 32 E CB 0.088 29.792 29.700 0.006 0.000 0.787 32 E HN 0.146 nan 8.360 nan 0.000 0.473 33 M N 0.549 120.129 119.600 -0.033 0.000 2.149 33 M HA -0.051 4.429 4.480 0.001 0.000 0.261 33 M C 2.247 178.487 176.300 -0.101 0.000 1.064 33 M CA 1.589 56.855 55.300 -0.056 0.000 1.102 33 M CB -1.016 31.549 32.600 -0.059 0.000 1.369 33 M HN 0.271 nan 8.290 nan 0.000 0.408 34 G N -1.612 107.090 108.800 -0.163 0.000 2.777 34 G HA2 -0.055 3.905 3.960 0.001 0.000 0.211 34 G HA3 -0.055 3.905 3.960 0.001 0.000 0.211 34 G C 0.456 174.986 174.900 -0.616 0.000 1.149 34 G CA 0.132 45.013 45.100 -0.365 0.000 0.785 34 G HN 0.508 nan 8.290 nan 0.000 0.536 35 H N -0.517 118.543 119.070 -0.017 0.000 2.490 35 H HA 0.199 4.755 4.556 0.001 0.000 0.230 35 H C -2.048 173.273 175.328 -0.013 0.000 1.417 35 H CA -1.313 54.726 56.048 -0.014 0.000 1.449 35 H CB 1.617 31.372 29.762 -0.012 0.000 1.649 35 H HN 0.071 nan 8.280 nan 0.000 0.519 36 P HA -0.217 nan 4.420 nan 0.000 0.218 36 P C 1.531 178.854 177.300 0.039 0.000 1.146 36 P CA 1.493 64.611 63.100 0.030 0.000 0.820 36 P CB 0.341 32.046 31.700 0.009 0.000 0.778 37 E N 0.359 120.591 120.200 0.054 0.000 2.204 37 E HA -0.160 4.191 4.350 0.001 0.000 0.195 37 E C 1.631 178.250 176.600 0.031 0.000 0.990 37 E CA 1.020 57.443 56.400 0.039 0.000 0.821 37 E CB -1.023 28.701 29.700 0.040 0.000 0.750 37 E HN 0.385 nan 8.360 nan 0.000 0.477 38 I N -2.118 118.477 120.570 0.041 0.000 3.861 38 I HA 0.403 4.574 4.170 0.001 0.000 0.329 38 I C 1.765 177.897 176.117 0.024 0.000 1.321 38 I CA 0.004 61.320 61.300 0.026 0.000 1.126 38 I CB 0.184 38.194 38.000 0.017 0.000 1.018 38 I HN 0.004 nan 8.210 nan 0.000 0.407 39 G N 1.995 110.810 108.800 0.025 0.000 2.529 39 G HA2 -0.299 3.661 3.960 0.001 0.000 0.219 39 G HA3 -0.299 3.661 3.960 0.001 0.000 0.219 39 G C 1.079 175.988 174.900 0.015 0.000 1.177 39 G CA 1.495 46.605 45.100 0.017 0.000 0.773 39 G HN 0.402 nan 8.290 nan 0.000 0.573 40 D N 0.787 121.197 120.400 0.017 0.000 2.149 40 D HA -0.014 4.627 4.640 0.001 0.000 0.198 40 D C 2.757 179.072 176.300 0.024 0.000 0.990 40 D CA 1.231 55.243 54.000 0.020 0.000 0.839 40 D CB -0.431 40.380 40.800 0.019 0.000 0.948 40 D HN 0.346 nan 8.370 nan 0.000 0.460 41 A N 0.647 123.481 122.820 0.022 0.000 1.929 41 A HA -0.097 4.223 4.320 0.001 0.000 0.216 41 A C 2.120 179.716 177.584 0.021 0.000 1.176 41 A CA 0.624 52.676 52.037 0.024 0.000 0.628 41 A CB -0.351 18.659 19.000 0.018 0.000 0.816 41 A HN 0.109 nan 8.150 nan 0.000 0.444 42 I N 0.066 120.644 120.570 0.013 0.000 2.394 42 I HA -0.204 3.967 4.170 0.001 0.000 0.251 42 I C 2.845 178.963 176.117 0.001 0.000 1.136 42 I CA 1.352 62.654 61.300 0.003 0.000 1.425 42 I CB -1.498 36.502 38.000 -0.001 0.000 1.079 42 I HN 0.365 nan 8.210 nan 0.000 0.425 43 A N 0.931 123.757 122.820 0.010 0.000 1.898 43 A HA -0.231 4.089 4.320 0.001 0.000 0.216 43 A C 2.429 180.031 177.584 0.031 0.000 1.181 43 A CA 1.732 53.779 52.037 0.015 0.000 0.620 43 A CB -0.498 18.515 19.000 0.021 0.000 0.819 43 A HN 0.302 nan 8.150 nan 0.000 0.442 44 R N -0.160 120.367 120.500 0.045 0.000 2.073 44 R HA -0.112 4.229 4.340 0.001 0.000 0.234 44 R C 1.862 178.194 176.300 0.054 0.000 1.134 44 R CA 1.835 57.980 56.100 0.076 0.000 0.952 44 R CB -1.070 29.282 30.300 0.087 0.000 0.850 44 R HN 0.404 nan 8.270 nan 0.000 0.433 45 L N 1.177 122.416 121.223 0.026 0.000 2.012 45 L HA -0.145 4.196 4.340 0.001 0.000 0.210 45 L C 2.207 179.061 176.870 -0.027 0.000 1.073 45 L CA 2.334 57.172 54.840 -0.002 0.000 0.748 45 L CB -0.819 41.233 42.059 -0.011 0.000 0.891 45 L HN 0.357 nan 8.230 nan 0.000 0.431 46 K N -0.511 119.874 120.400 -0.026 0.000 2.063 46 K HA -0.274 4.047 4.320 0.001 0.000 0.208 46 K C 2.172 178.765 176.600 -0.010 0.000 1.048 46 K CA 1.882 58.145 56.287 -0.039 0.000 0.928 46 K CB -0.281 32.195 32.500 -0.040 0.000 0.713 46 K HN 0.602 nan 8.250 nan 0.000 0.442 47 E N 0.042 120.250 120.200 0.013 0.000 2.110 47 E HA -0.159 4.192 4.350 0.001 0.000 0.193 47 E C 1.816 178.359 176.600 -0.097 0.000 0.988 47 E CA 1.196 57.617 56.400 0.035 0.000 0.804 47 E CB 0.116 29.886 29.700 0.117 0.000 0.745 47 E HN 0.170 nan 8.360 nan 0.000 0.458 48 V N 1.248 121.051 119.914 -0.185 0.000 2.295 48 V HA -0.269 3.852 4.120 0.001 0.000 0.246 48 V C 2.489 178.427 176.094 -0.260 0.000 1.049 48 V CA 1.601 63.632 62.300 -0.450 0.000 1.024 48 V CB -0.436 31.234 31.823 -0.255 0.000 0.648 48 V HN 0.331 nan 8.190 nan 0.000 0.447 49 L N -0.343 120.834 121.223 -0.078 0.000 2.012 49 L HA -0.218 4.122 4.340 0.001 0.000 0.210 49 L C 2.590 179.559 176.870 0.166 0.000 1.073 49 L CA 1.870 56.746 54.840 0.060 0.000 0.748 49 L CB -0.635 41.451 42.059 0.046 0.000 0.891 49 L HN 0.387 nan 8.230 nan 0.000 0.431 50 E N -1.211 119.074 120.200 0.142 0.000 2.150 50 E HA -0.249 4.102 4.350 0.001 0.000 0.193 50 E C 1.956 178.583 176.600 0.046 0.000 0.985 50 E CA 1.238 57.725 56.400 0.145 0.000 0.814 50 E CB -0.096 29.683 29.700 0.132 0.000 0.752 50 E HN 0.454 nan 8.360 nan 0.000 0.466 51 Y N 1.272 121.509 120.300 -0.106 0.000 2.314 51 Y HA -0.003 4.547 4.550 0.001 0.000 0.294 51 Y C 1.629 177.472 175.900 -0.095 0.000 1.119 51 Y CA 1.108 59.143 58.100 -0.108 0.000 1.179 51 Y CB 0.390 38.718 38.460 -0.220 0.000 1.025 51 Y HN -0.039 nan 8.280 nan 0.000 0.541 52 N N -0.955 117.759 118.700 0.023 0.000 2.250 52 N HA 0.154 4.894 4.740 0.001 0.000 0.190 52 N C 1.151 176.717 175.510 0.094 0.000 1.116 52 N CA 0.822 53.903 53.050 0.051 0.000 0.881 52 N CB 0.543 39.016 38.487 -0.022 0.000 1.006 52 N HN 0.321 nan 8.380 nan 0.000 0.491 53 A N 0.149 123.032 122.820 0.105 0.000 2.288 53 A HA 0.298 4.618 4.320 0.001 0.000 0.216 53 A C 0.459 178.148 177.584 0.174 0.000 1.199 53 A CA 0.198 52.365 52.037 0.217 0.000 0.891 53 A CB 0.583 19.779 19.000 0.326 0.000 0.923 53 A HN -0.024 nan 8.150 nan 0.000 0.500 54 I N -0.730 119.834 120.570 -0.011 0.000 2.474 54 I HA 0.584 4.754 4.170 0.001 0.000 0.294 54 I C 1.075 177.197 176.117 0.009 0.000 1.005 54 I CA 0.603 61.903 61.300 0.000 0.000 1.113 54 I CB 0.965 38.798 38.000 -0.278 0.000 1.289 54 I HN 0.352 nan 8.210 nan 0.000 0.436 55 G N 4.033 112.858 108.800 0.041 0.000 2.367 55 G HA2 -0.101 3.860 3.960 0.001 0.000 0.181 55 G HA3 -0.101 3.860 3.960 0.001 0.000 0.181 55 G C 0.405 175.182 174.900 -0.205 0.000 1.000 55 G CA -0.169 44.879 45.100 -0.086 0.000 0.693 55 G HN 0.937 nan 8.290 nan 0.000 0.480 56 G N -0.266 108.297 108.800 -0.394 0.000 2.543 56 G HA2 0.525 4.485 3.960 0.001 0.000 0.267 56 G HA3 0.525 4.485 3.960 0.001 0.000 0.267 56 G C 0.736 175.161 174.900 -0.791 0.000 1.406 56 G CA 0.094 44.921 45.100 -0.455 0.000 1.048 56 G HN 0.076 nan 8.290 nan 0.000 0.548 57 K N -1.072 119.014 120.400 -0.523 0.000 2.379 57 K HA 0.093 4.413 4.320 0.001 0.000 0.194 57 K C 0.017 176.460 176.600 -0.261 0.000 1.031 57 K CA -0.128 55.949 56.287 -0.351 0.000 1.037 57 K CB -0.183 32.242 32.500 -0.125 0.000 0.824 57 K HN 0.638 nan 8.250 nan 0.000 0.516 58 Y N 0.114 120.426 120.300 0.019 0.000 4.324 58 Y HA -0.302 4.248 4.550 0.001 0.000 0.224 58 Y C 1.006 176.858 175.900 -0.080 0.000 1.113 58 Y CA 0.249 58.339 58.100 -0.017 0.000 1.887 58 Y CB -2.535 35.970 38.460 0.074 0.000 1.602 58 Y HN 0.155 nan 8.280 nan 0.000 0.654 59 N N 0.680 119.387 118.700 0.013 0.000 2.223 59 N HA -0.105 4.635 4.740 0.001 0.000 0.185 59 N C 1.759 177.230 175.510 -0.067 0.000 1.016 59 N CA 1.618 54.672 53.050 0.006 0.000 0.863 59 N CB -0.176 38.274 38.487 -0.062 0.000 0.983 59 N HN 0.625 nan 8.380 nan 0.000 0.429 60 R N 0.093 120.504 120.500 -0.148 0.000 2.075 60 R HA 0.004 4.344 4.340 0.001 0.000 0.232 60 R C 2.387 178.572 176.300 -0.191 0.000 1.126 60 R CA 1.281 57.254 56.100 -0.213 0.000 0.963 60 R CB -0.553 29.622 30.300 -0.208 0.000 0.858 60 R HN 0.194 nan 8.270 nan 0.000 0.435 61 G N 1.110 109.790 108.800 -0.200 0.000 2.402 61 G HA2 -0.207 3.753 3.960 0.001 0.000 0.216 61 G HA3 -0.207 3.753 3.960 0.001 0.000 0.216 61 G C 1.441 175.902 174.900 -0.732 0.000 1.162 61 G CA 0.330 45.219 45.100 -0.350 0.000 0.777 61 G HN 0.109 nan 8.290 nan 0.000 0.539 62 L N 0.616 121.373 121.223 -0.777 0.000 2.127 62 L HA -0.101 4.239 4.340 0.001 0.000 0.211 62 L C 3.135 179.684 176.870 -0.535 0.000 1.089 62 L CA 1.356 55.742 54.840 -0.758 0.000 0.757 62 L CB -0.555 41.297 42.059 -0.345 0.000 0.899 62 L HN 0.185 nan 8.230 nan 0.000 0.434 63 T N -0.705 113.673 114.554 -0.293 0.000 2.788 63 T HA -0.159 4.192 4.350 0.001 0.000 0.268 63 T C 1.995 176.539 174.700 -0.260 0.000 1.044 63 T CA 1.306 63.272 62.100 -0.223 0.000 1.139 63 T CB -0.146 68.675 68.868 -0.078 0.000 0.867 63 T HN 0.085 nan 8.240 nan 0.000 0.454 64 V N 1.270 121.035 119.914 -0.248 0.000 2.287 64 V HA -0.168 3.953 4.120 0.001 0.000 0.248 64 V C 2.653 178.650 176.094 -0.162 0.000 1.053 64 V CA 1.471 63.665 62.300 -0.177 0.000 1.027 64 V CB -0.782 30.962 31.823 -0.132 0.000 0.646 64 V HN 0.328 nan 8.190 nan 0.000 0.447 65 V N -0.392 119.376 119.914 -0.242 0.000 2.295 65 V HA -0.226 3.895 4.120 0.001 0.000 0.246 65 V C 2.425 178.445 176.094 -0.123 0.000 1.049 65 V CA 1.934 64.140 62.300 -0.157 0.000 1.024 65 V CB -0.599 31.140 31.823 -0.141 0.000 0.648 65 V HN 0.391 nan 8.190 nan 0.000 0.447 66 V N 0.437 120.176 119.914 -0.291 0.000 2.287 66 V HA -0.298 3.823 4.120 0.001 0.000 0.248 66 V C 2.746 178.720 176.094 -0.200 0.000 1.053 66 V CA 2.266 64.377 62.300 -0.314 0.000 1.027 66 V CB -1.198 30.239 31.823 -0.644 0.000 0.646 66 V HN 0.569 nan 8.190 nan 0.000 0.447 67 A N -0.729 121.973 122.820 -0.196 0.000 1.933 67 A HA -0.233 4.088 4.320 0.001 0.000 0.218 67 A C 2.107 179.619 177.584 -0.120 0.000 1.175 67 A CA 1.944 53.876 52.037 -0.174 0.000 0.628 67 A CB -0.727 18.157 19.000 -0.192 0.000 0.814 67 A HN 0.536 nan 8.150 nan 0.000 0.444 68 F N 1.102 120.930 119.950 -0.203 0.000 2.095 68 F HA -0.214 4.314 4.527 0.001 0.000 0.298 68 F C 2.364 178.070 175.800 -0.156 0.000 1.104 68 F CA 2.106 59.998 58.000 -0.180 0.000 1.232 68 F CB -0.152 38.734 39.000 -0.189 0.000 0.987 68 F HN 0.142 nan 8.300 nan 0.000 0.475 69 R N 0.131 120.587 120.500 -0.074 0.000 2.235 69 R HA -0.075 4.265 4.340 0.001 0.000 0.213 69 R C 1.691 177.880 176.300 -0.184 0.000 1.059 69 R CA 1.367 57.380 56.100 -0.144 0.000 0.997 69 R CB -0.436 29.853 30.300 -0.019 0.000 0.884 69 R HN 0.484 nan 8.270 nan 0.000 0.462 70 E N 0.267 120.359 120.200 -0.180 0.000 2.340 70 E HA 0.050 4.401 4.350 0.001 0.000 0.194 70 E C 1.644 178.132 176.600 -0.186 0.000 0.996 70 E CA 0.313 56.617 56.400 -0.160 0.000 0.869 70 E CB 0.346 29.960 29.700 -0.142 0.000 0.835 70 E HN 0.251 nan 8.360 nan 0.000 0.493 71 L N 0.317 121.393 121.223 -0.245 0.000 2.425 71 L HA 0.136 4.476 4.340 0.001 0.000 0.215 71 L C 0.604 177.303 176.870 -0.284 0.000 1.065 71 L CA 0.052 54.749 54.840 -0.239 0.000 0.842 71 L CB 0.613 42.532 42.059 -0.233 0.000 1.033 71 L HN -0.110 nan 8.230 nan 0.000 0.474 72 V N 1.199 120.843 119.914 -0.451 0.000 2.461 72 V HA 0.060 4.180 4.120 0.001 0.000 0.275 72 V C 0.371 176.275 176.094 -0.317 0.000 1.047 72 V CA -0.561 61.448 62.300 -0.484 0.000 0.955 72 V CB 1.273 32.512 31.823 -0.974 0.000 0.988 72 V HN 0.192 nan 8.190 nan 0.000 0.471 73 E N 6.648 126.726 120.200 -0.202 0.000 2.415 73 E HA 0.033 4.384 4.350 0.001 0.000 0.263 73 E C -1.578 174.950 176.600 -0.120 0.000 0.995 73 E CA -1.243 55.078 56.400 -0.132 0.000 0.915 73 E CB 1.076 30.724 29.700 -0.086 0.000 0.951 73 E HN 0.424 nan 8.360 nan 0.000 0.449 74 P HA -0.272 nan 4.420 nan 0.000 0.218 74 P C 0.785 178.060 177.300 -0.041 0.000 1.154 74 P CA 1.876 64.939 63.100 -0.063 0.000 0.872 74 P CB -0.022 31.652 31.700 -0.043 0.000 0.790 75 R N -0.066 120.412 120.500 -0.036 0.000 2.285 75 R HA -0.035 4.306 4.340 0.001 0.000 0.213 75 R C 1.371 177.662 176.300 -0.014 0.000 1.068 75 R CA 1.306 57.394 56.100 -0.019 0.000 1.004 75 R CB -0.530 29.760 30.300 -0.016 0.000 0.873 75 R HN 0.185 nan 8.270 nan 0.000 0.467 76 K N 0.359 120.742 120.400 -0.029 0.000 2.374 76 K HA 0.099 4.420 4.320 0.001 0.000 0.202 76 K C 0.193 176.801 176.600 0.013 0.000 1.040 76 K CA -0.043 56.238 56.287 -0.011 0.000 1.085 76 K CB 0.844 33.327 32.500 -0.028 0.000 0.873 76 K HN 0.219 nan 8.250 nan 0.000 0.539 77 Q N 2.745 122.543 119.800 -0.004 0.000 3.170 77 Q HA -0.001 4.339 4.340 0.001 0.000 0.346 77 Q C -0.528 175.499 176.000 0.045 0.000 1.333 77 Q CA -0.140 55.696 55.803 0.055 0.000 0.958 77 Q CB 0.014 28.762 28.738 0.017 0.000 1.600 77 Q HN 0.310 nan 8.270 nan 0.000 0.482 78 D N -0.950 119.477 120.400 0.045 0.000 2.369 78 D HA 0.010 4.650 4.640 0.001 0.000 0.241 78 D C 0.844 177.141 176.300 -0.004 0.000 1.271 78 D CA 0.093 54.107 54.000 0.024 0.000 0.942 78 D CB 0.922 41.740 40.800 0.029 0.000 1.129 78 D HN 0.154 nan 8.370 nan 0.000 0.476 79 A N 0.784 123.604 122.820 0.001 0.000 1.892 79 A HA -0.251 4.069 4.320 0.001 0.000 0.218 79 A C 1.728 179.291 177.584 -0.036 0.000 1.188 79 A CA 1.948 53.980 52.037 -0.010 0.000 0.631 79 A CB -0.562 18.461 19.000 0.038 0.000 0.822 79 A HN 0.623 nan 8.150 nan 0.000 0.447 80 D N -0.290 120.110 120.400 -0.000 0.000 2.144 80 D HA -0.065 4.575 4.640 0.001 0.000 0.199 80 D C 2.280 178.566 176.300 -0.023 0.000 0.984 80 D CA 1.501 55.509 54.000 0.014 0.000 0.834 80 D CB -0.365 40.454 40.800 0.031 0.000 0.955 80 D HN 0.390 nan 8.370 nan 0.000 0.465 81 S N 0.489 116.177 115.700 -0.020 0.000 2.383 81 S HA -0.106 4.364 4.470 0.001 0.000 0.227 81 S C 1.832 176.240 174.600 -0.321 0.000 1.026 81 S CA 0.282 58.470 58.200 -0.020 0.000 0.981 81 S CB -0.128 63.182 63.200 0.184 0.000 0.818 81 S HN 0.127 nan 8.310 nan 0.000 0.472 82 L N 1.685 122.675 121.223 -0.388 0.000 2.093 82 L HA -0.016 4.324 4.340 0.001 0.000 0.208 82 L C 2.342 178.537 176.870 -1.126 0.000 1.085 82 L CA 1.668 55.996 54.840 -0.852 0.000 0.755 82 L CB -0.816 40.740 42.059 -0.840 0.000 0.904 82 L HN 0.155 nan 8.230 nan 0.000 0.435 83 Q N -0.436 119.007 119.800 -0.595 0.000 2.061 83 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 83 Q C 2.388 178.279 176.000 -0.181 0.000 0.984 83 Q CA 1.902 57.590 55.803 -0.191 0.000 0.846 83 Q CB -0.087 28.750 28.738 0.165 0.000 0.902 83 Q HN 0.388 nan 8.270 nan 0.000 0.421 84 R N -0.740 119.670 120.500 -0.150 0.000 2.081 84 R HA -0.091 4.249 4.340 0.001 0.000 0.235 84 R C 2.238 178.369 176.300 -0.282 0.000 1.131 84 R CA 1.079 57.123 56.100 -0.093 0.000 0.960 84 R CB -0.496 29.823 30.300 0.033 0.000 0.856 84 R HN 0.307 nan 8.270 nan 0.000 0.436 85 A N 0.888 123.341 122.820 -0.611 0.000 1.883 85 A HA -0.177 4.143 4.320 0.001 0.000 0.217 85 A C 1.701 179.107 177.584 -0.298 0.000 1.186 85 A CA 1.144 52.750 52.037 -0.719 0.000 0.624 85 A CB -0.761 17.413 19.000 -1.377 0.000 0.822 85 A HN 0.403 nan 8.150 nan 0.000 0.444 86 W N 0.275 121.399 121.300 -0.293 0.000 2.374 86 W HA -0.059 4.601 4.660 0.001 0.000 0.288 86 W C 2.428 178.937 176.519 -0.017 0.000 1.218 86 W CA 1.421 58.681 57.345 -0.143 0.000 1.245 86 W CB -1.677 27.455 29.460 -0.547 0.000 1.126 86 W HN 0.321 nan 8.180 nan 0.000 0.545 87 T N 0.742 115.301 114.554 0.008 0.000 2.737 87 T HA -0.122 4.228 4.350 0.001 0.000 0.265 87 T C 2.065 176.811 174.700 0.076 0.000 1.038 87 T CA 1.623 63.720 62.100 -0.006 0.000 1.144 87 T CB -0.541 67.998 68.868 -0.549 0.000 0.866 87 T HN -0.158 nan 8.240 nan 0.000 0.434 88 V N 1.450 121.382 119.914 0.029 0.000 2.407 88 V HA -0.100 4.020 4.120 0.001 0.000 0.248 88 V C 2.828 179.032 176.094 0.184 0.000 1.055 88 V CA 1.914 64.269 62.300 0.092 0.000 1.049 88 V CB -1.310 30.560 31.823 0.078 0.000 0.662 88 V HN 0.596 nan 8.190 nan 0.000 0.455 89 G N -1.445 107.452 108.800 0.161 0.000 2.418 89 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 89 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 89 G C 1.355 176.392 174.900 0.228 0.000 1.158 89 G CA 0.580 45.754 45.100 0.122 0.000 0.771 89 G HN 0.591 nan 8.290 nan 0.000 0.545 90 W N 0.063 121.606 121.300 0.406 0.000 2.402 90 W HA 0.006 4.667 4.660 0.001 0.000 0.286 90 W C 2.714 179.346 176.519 0.188 0.000 1.221 90 W CA 0.345 57.858 57.345 0.281 0.000 1.257 90 W CB -0.331 29.199 29.460 0.118 0.000 1.120 90 W HN 0.167 nan 8.180 nan 0.000 0.551 91 C N -0.944 118.528 119.300 0.287 0.000 2.425 91 C HA -0.183 4.278 4.460 0.001 0.000 0.277 91 C C 2.633 177.827 174.990 0.340 0.000 1.280 91 C CA 0.967 60.047 59.018 0.104 0.000 1.744 91 C CB -1.317 26.239 27.740 -0.305 0.000 1.989 91 C HN 0.153 nan 8.230 nan 0.000 0.491 92 V N 0.854 121.038 119.914 0.449 0.000 2.343 92 V HA -0.177 3.944 4.120 0.001 0.000 0.247 92 V C 2.540 178.832 176.094 0.330 0.000 1.051 92 V CA 1.812 64.364 62.300 0.420 0.000 1.036 92 V CB -0.639 31.308 31.823 0.208 0.000 0.654 92 V HN 0.520 nan 8.190 nan 0.000 0.451 93 E N 0.092 120.460 120.200 0.280 0.000 2.110 93 E HA -0.148 4.203 4.350 0.001 0.000 0.193 93 E C 2.214 179.030 176.600 0.360 0.000 0.988 93 E CA 1.072 57.650 56.400 0.296 0.000 0.804 93 E CB -0.229 29.627 29.700 0.260 0.000 0.745 93 E HN 0.525 nan 8.360 nan 0.000 0.458 94 L N 0.226 121.668 121.223 0.365 0.000 2.093 94 L HA -0.154 4.186 4.340 0.001 0.000 0.208 94 L C 2.529 179.567 176.870 0.280 0.000 1.085 94 L CA 0.378 55.391 54.840 0.289 0.000 0.755 94 L CB -0.370 41.806 42.059 0.194 0.000 0.904 94 L HN 0.142 nan 8.230 nan 0.000 0.435 95 L N 0.278 121.700 121.223 0.331 0.000 2.046 95 L HA -0.243 4.098 4.340 0.001 0.000 0.208 95 L C 2.590 179.740 176.870 0.466 0.000 1.077 95 L CA 1.854 56.943 54.840 0.416 0.000 0.747 95 L CB -0.634 41.742 42.059 0.529 0.000 0.896 95 L HN 0.249 nan 8.230 nan 0.000 0.432 96 Q N -0.159 119.886 119.800 0.408 0.000 2.030 96 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 96 Q C 2.155 178.328 176.000 0.289 0.000 0.986 96 Q CA 2.542 58.565 55.803 0.366 0.000 0.843 96 Q CB -0.614 28.349 28.738 0.375 0.000 0.904 96 Q HN 0.548 nan 8.270 nan 0.000 0.420 97 A N 0.006 122.990 122.820 0.275 0.000 1.908 97 A HA -0.170 4.150 4.320 0.001 0.000 0.218 97 A C 2.034 179.733 177.584 0.192 0.000 1.181 97 A CA 1.582 53.750 52.037 0.219 0.000 0.627 97 A CB -1.211 17.918 19.000 0.216 0.000 0.818 97 A HN 0.650 nan 8.150 nan 0.000 0.445 98 F N -0.038 119.927 119.950 0.026 0.000 2.065 98 F HA -0.198 4.329 4.527 0.001 0.000 0.298 98 F C 1.864 177.576 175.800 -0.147 0.000 1.112 98 F CA 1.839 59.775 58.000 -0.106 0.000 1.212 98 F CB -0.770 38.090 39.000 -0.234 0.000 0.975 98 F HN 0.185 nan 8.300 nan 0.000 0.476 99 F N 0.607 120.357 119.950 -0.333 0.000 2.171 99 F HA -0.146 4.381 4.527 0.001 0.000 0.300 99 F C 2.330 177.988 175.800 -0.237 0.000 1.090 99 F CA 1.374 59.086 58.000 -0.480 0.000 1.293 99 F CB -0.924 37.832 39.000 -0.406 0.000 1.013 99 F HN 0.002 nan 8.300 nan 0.000 0.486 100 L N -1.056 120.220 121.223 0.089 0.000 2.056 100 L HA -0.177 4.163 4.340 0.001 0.000 0.207 100 L C 2.380 179.302 176.870 0.088 0.000 1.078 100 L CA 0.686 55.589 54.840 0.105 0.000 0.749 100 L CB -0.920 41.229 42.059 0.150 0.000 0.901 100 L HN -0.023 nan 8.230 nan 0.000 0.433 101 V N 0.462 120.426 119.914 0.084 0.000 2.287 101 V HA -0.321 3.800 4.120 0.001 0.000 0.248 101 V C 2.765 178.886 176.094 0.044 0.000 1.053 101 V CA 2.033 64.413 62.300 0.134 0.000 1.027 101 V CB -0.824 31.094 31.823 0.158 0.000 0.646 101 V HN 0.495 nan 8.190 nan 0.000 0.447 102 A N -0.257 122.522 122.820 -0.069 0.000 1.929 102 A HA -0.250 4.070 4.320 0.001 0.000 0.216 102 A C 2.028 179.553 177.584 -0.098 0.000 1.176 102 A CA 1.879 53.845 52.037 -0.119 0.000 0.628 102 A CB -0.642 18.223 19.000 -0.224 0.000 0.816 102 A HN 0.631 nan 8.150 nan 0.000 0.444 103 D N -0.309 120.062 120.400 -0.047 0.000 2.144 103 D HA -0.168 4.473 4.640 0.001 0.000 0.199 103 D C 1.230 177.517 176.300 -0.022 0.000 0.984 103 D CA 1.470 55.462 54.000 -0.013 0.000 0.834 103 D CB -0.051 40.771 40.800 0.036 0.000 0.955 103 D HN 0.334 nan 8.370 nan 0.000 0.465 104 D N -0.233 120.170 120.400 0.004 0.000 2.144 104 D HA -0.114 4.526 4.640 0.001 0.000 0.199 104 D C 2.183 178.362 176.300 -0.202 0.000 0.984 104 D CA 0.653 54.679 54.000 0.043 0.000 0.834 104 D CB -0.152 40.780 40.800 0.219 0.000 0.955 104 D HN 0.402 nan 8.370 nan 0.000 0.465 105 I N 0.370 120.627 120.570 -0.520 0.000 2.202 105 I HA -0.234 3.936 4.170 0.001 0.000 0.242 105 I C 2.470 178.345 176.117 -0.403 0.000 1.091 105 I CA 0.882 61.610 61.300 -0.953 0.000 1.368 105 I CB -0.185 37.421 38.000 -0.657 0.000 1.058 105 I HN -0.061 nan 8.210 nan 0.000 0.410 106 M N -0.109 119.363 119.600 -0.214 0.000 2.296 106 M HA -0.163 4.317 4.480 0.001 0.000 0.265 106 M C 0.848 177.114 176.300 -0.057 0.000 1.064 106 M CA 1.368 56.605 55.300 -0.106 0.000 1.109 106 M CB -0.335 32.226 32.600 -0.064 0.000 1.396 106 M HN 0.148 nan 8.290 nan 0.000 0.430 107 D N -0.145 120.229 120.400 -0.044 0.000 2.339 107 D HA 0.091 4.731 4.640 0.001 0.000 0.217 107 D C 0.221 176.533 176.300 0.020 0.000 1.050 107 D CA 0.262 54.261 54.000 -0.002 0.000 0.856 107 D CB 0.203 41.013 40.800 0.017 0.000 0.922 107 D HN 0.069 nan 8.370 nan 0.000 0.518 108 S N -0.110 115.604 115.700 0.024 0.000 3.682 108 S HA -0.167 4.303 4.470 0.001 0.000 0.354 108 S C 0.399 175.097 174.600 0.162 0.000 1.034 108 S CA 0.203 58.472 58.200 0.115 0.000 1.084 108 S CB -1.548 61.693 63.200 0.068 0.000 0.903 108 S HN 0.177 nan 8.310 nan 0.000 0.470 109 S N -0.067 115.755 115.700 0.204 0.000 2.614 109 S HA 0.520 4.990 4.470 0.001 0.000 0.265 109 S C 1.511 176.221 174.600 0.183 0.000 1.303 109 S CA -0.617 57.686 58.200 0.171 0.000 1.000 109 S CB 0.901 64.194 63.200 0.154 0.000 0.935 109 S HN 0.423 nan 8.310 nan 0.000 0.551 110 L N 0.543 121.820 121.223 0.089 0.000 2.433 110 L HA 0.189 4.530 4.340 0.001 0.000 0.200 110 L C 1.072 177.965 176.870 0.038 0.000 1.059 110 L CA 0.355 55.213 54.840 0.031 0.000 0.835 110 L CB -0.065 41.998 42.059 0.007 0.000 1.076 110 L HN 0.726 nan 8.230 nan 0.000 0.481 111 T N -1.595 112.994 114.554 0.058 0.000 2.901 111 T HA 0.707 5.057 4.350 0.001 0.000 0.293 111 T C -0.756 173.996 174.700 0.087 0.000 1.084 111 T CA -0.768 61.373 62.100 0.068 0.000 1.008 111 T CB 2.957 71.849 68.868 0.040 0.000 1.170 111 T HN 0.069 nan 8.240 nan 0.000 0.509 112 R N 0.204 120.760 120.500 0.093 0.000 2.536 112 R HA 0.550 4.890 4.340 0.001 0.000 0.269 112 R C -0.684 175.648 176.300 0.053 0.000 1.113 112 R CA -0.436 55.717 56.100 0.089 0.000 0.948 112 R CB 0.758 31.142 30.300 0.140 0.000 1.237 112 R HN 0.823 nan 8.270 nan 0.000 0.441 113 R N 3.272 123.787 120.500 0.024 0.000 3.516 113 R HA -0.204 4.136 4.340 0.001 0.000 0.271 113 R C 0.637 176.923 176.300 -0.023 0.000 1.098 113 R CA 1.172 57.264 56.100 -0.013 0.000 0.732 113 R CB -1.813 28.466 30.300 -0.035 0.000 1.152 113 R HN 1.299 nan 8.270 nan 0.000 0.455 114 G N -0.708 108.089 108.800 -0.005 0.000 2.168 114 G HA2 -0.381 3.580 3.960 0.001 0.000 0.263 114 G HA3 -0.381 3.580 3.960 0.001 0.000 0.263 114 G C -0.020 174.881 174.900 0.001 0.000 0.977 114 G CA 0.973 46.070 45.100 -0.006 0.000 0.659 114 G HN 0.657 nan 8.290 nan 0.000 0.533 115 Q N -0.892 118.917 119.800 0.015 0.000 2.528 115 Q HA 0.772 5.112 4.340 0.001 0.000 0.289 115 Q C 0.044 176.112 176.000 0.114 0.000 1.091 115 Q CA -1.450 54.381 55.803 0.047 0.000 0.797 115 Q CB 1.608 30.337 28.738 -0.016 0.000 1.466 115 Q HN 0.236 nan 8.270 nan 0.000 0.436 116 I N 1.270 121.935 120.570 0.157 0.000 2.710 116 I HA -0.023 4.147 4.170 0.001 0.000 0.286 116 I C 0.158 176.415 176.117 0.233 0.000 1.181 116 I CA -0.453 60.928 61.300 0.135 0.000 1.430 116 I CB 0.366 38.414 38.000 0.080 0.000 1.367 116 I HN 0.675 nan 8.210 nan 0.000 0.577 117 C N 6.264 125.652 119.300 0.147 0.000 2.597 117 C HA -0.130 4.331 4.460 0.001 0.000 0.412 117 C C 1.835 176.970 174.990 0.240 0.000 1.348 117 C CA -0.287 58.877 59.018 0.243 0.000 1.769 117 C CB -0.107 27.770 27.740 0.228 0.000 2.641 117 C HN 0.972 nan 8.230 nan 0.000 0.612 118 W N 2.437 123.846 121.300 0.181 0.000 2.304 118 W HA -0.249 4.411 4.660 0.001 0.000 0.315 118 W C 2.086 178.592 176.519 -0.022 0.000 1.233 118 W CA 2.300 59.636 57.345 -0.015 0.000 1.261 118 W CB -0.482 29.025 29.460 0.078 0.000 1.150 118 W HN 1.004 nan 8.180 nan 0.000 0.494 119 Y N 0.801 121.063 120.300 -0.063 0.000 2.421 119 Y HA -0.098 4.452 4.550 0.001 0.000 0.292 119 Y C 2.116 177.900 175.900 -0.194 0.000 1.136 119 Y CA 1.440 59.424 58.100 -0.194 0.000 1.255 119 Y CB -1.319 37.116 38.460 -0.042 0.000 0.991 119 Y HN -0.021 nan 8.280 nan 0.000 0.552 120 Q N 1.192 120.505 119.800 -0.812 0.000 2.425 120 Q HA 0.071 4.411 4.340 0.001 0.000 0.204 120 Q C 0.052 175.824 176.000 -0.380 0.000 0.933 120 Q CA 0.321 55.723 55.803 -0.668 0.000 0.939 120 Q CB 0.166 28.535 28.738 -0.615 0.000 1.044 120 Q HN 0.519 nan 8.270 nan 0.000 0.513 121 K N 2.286 122.447 120.400 -0.397 0.000 2.412 121 K HA 0.134 4.455 4.320 0.001 0.000 0.281 121 K C -2.402 173.996 176.600 -0.336 0.000 1.027 121 K CA -1.532 54.541 56.287 -0.358 0.000 0.989 121 K CB 0.319 32.498 32.500 -0.534 0.000 0.935 121 K HN -0.112 nan 8.250 nan 0.000 0.475 122 P HA -0.075 nan 4.420 nan 0.000 0.261 122 P C 0.508 177.688 177.300 -0.201 0.000 1.183 122 P CA 0.853 63.846 63.100 -0.177 0.000 0.761 122 P CB 0.549 32.178 31.700 -0.117 0.000 0.785 123 G N 1.223 109.915 108.800 -0.180 0.000 2.217 123 G HA2 -0.272 3.689 3.960 0.001 0.000 0.246 123 G HA3 -0.272 3.689 3.960 0.001 0.000 0.246 123 G C 0.761 175.526 174.900 -0.226 0.000 0.990 123 G CA 0.265 45.264 45.100 -0.168 0.000 0.627 123 G HN 0.402 nan 8.290 nan 0.000 0.522 124 V N 0.655 120.358 119.914 -0.351 0.000 2.543 124 V HA 0.561 4.682 4.120 0.001 0.000 0.232 124 V C 2.591 178.528 176.094 -0.262 0.000 1.087 124 V CA 2.154 64.181 62.300 -0.456 0.000 1.113 124 V CB -0.939 30.296 31.823 -0.980 0.000 0.779 124 V HN 2.034 nan 8.190 nan 0.000 0.495 125 G N 0.431 109.095 108.800 -0.225 0.000 2.574 125 G HA2 -0.319 3.642 3.960 0.001 0.000 0.282 125 G HA3 -0.319 3.642 3.960 0.001 0.000 0.282 125 G C 0.628 175.532 174.900 0.006 0.000 1.257 125 G CA 0.508 45.568 45.100 -0.067 0.000 0.956 125 G HN 0.404 nan 8.290 nan 0.000 0.560 126 L N 0.920 122.159 121.223 0.026 0.000 2.549 126 L HA -0.006 4.334 4.340 0.001 0.000 0.230 126 L C 2.195 179.086 176.870 0.034 0.000 1.162 126 L CA 1.211 56.071 54.840 0.034 0.000 0.834 126 L CB -0.492 41.581 42.059 0.023 0.000 0.947 126 L HN 0.425 nan 8.230 nan 0.000 0.452 127 D N 0.682 121.093 120.400 0.017 0.000 2.309 127 D HA -0.130 4.510 4.640 0.001 0.000 0.212 127 D C 2.214 178.579 176.300 0.108 0.000 0.968 127 D CA 1.108 55.134 54.000 0.044 0.000 0.882 127 D CB 0.130 40.942 40.800 0.020 0.000 0.918 127 D HN 0.298 nan 8.370 nan 0.000 0.503 128 A N 0.430 123.318 122.820 0.114 0.000 2.024 128 A HA -0.165 4.155 4.320 0.001 0.000 0.220 128 A C 2.236 179.951 177.584 0.219 0.000 1.164 128 A CA 0.710 52.910 52.037 0.270 0.000 0.643 128 A CB -0.624 18.544 19.000 0.281 0.000 0.806 128 A HN 0.243 nan 8.150 nan 0.000 0.451 129 I N -0.378 120.268 120.570 0.126 0.000 2.163 129 I HA -0.283 3.887 4.170 0.001 0.000 0.243 129 I C 2.417 178.607 176.117 0.122 0.000 1.085 129 I CA 1.864 63.221 61.300 0.096 0.000 1.347 129 I CB -0.379 37.656 38.000 0.057 0.000 1.044 129 I HN 0.458 nan 8.210 nan 0.000 0.408 130 N N 0.693 119.462 118.700 0.116 0.000 2.270 130 N HA -0.182 4.558 4.740 0.001 0.000 0.181 130 N C 1.454 177.043 175.510 0.132 0.000 1.016 130 N CA 1.202 54.317 53.050 0.108 0.000 0.870 130 N CB -0.001 38.537 38.487 0.085 0.000 0.979 130 N HN 0.183 nan 8.380 nan 0.000 0.431 131 D N 0.083 120.591 120.400 0.180 0.000 2.117 131 D HA -0.123 4.518 4.640 0.001 0.000 0.197 131 D C 1.768 178.162 176.300 0.158 0.000 0.987 131 D CA 1.273 55.386 54.000 0.189 0.000 0.829 131 D CB -0.478 40.525 40.800 0.338 0.000 0.961 131 D HN 0.433 nan 8.370 nan 0.000 0.460 132 A N 1.040 123.979 122.820 0.199 0.000 1.902 132 A HA -0.210 4.110 4.320 0.001 0.000 0.217 132 A C 1.985 179.783 177.584 0.358 0.000 1.181 132 A CA 1.614 53.812 52.037 0.268 0.000 0.623 132 A CB -0.905 18.209 19.000 0.190 0.000 0.818 132 A HN 0.272 nan 8.150 nan 0.000 0.443 133 N N -0.307 118.537 118.700 0.240 0.000 2.166 133 N HA -0.090 4.650 4.740 0.001 0.000 0.186 133 N C 1.648 177.159 175.510 0.002 0.000 1.019 133 N CA 1.120 54.237 53.050 0.111 0.000 0.856 133 N CB -0.247 38.297 38.487 0.095 0.000 0.993 133 N HN 0.427 nan 8.380 nan 0.000 0.426 134 L N 0.817 122.066 121.223 0.043 0.000 2.093 134 L HA -0.130 4.210 4.340 0.001 0.000 0.208 134 L C 2.081 178.946 176.870 -0.008 0.000 1.085 134 L CA 0.828 55.676 54.840 0.015 0.000 0.755 134 L CB -0.232 41.847 42.059 0.032 0.000 0.904 134 L HN 0.242 nan 8.230 nan 0.000 0.435 135 L N -0.515 120.719 121.223 0.019 0.000 2.046 135 L HA -0.257 4.083 4.340 0.001 0.000 0.208 135 L C 2.576 179.402 176.870 -0.074 0.000 1.077 135 L CA 1.386 56.236 54.840 0.017 0.000 0.747 135 L CB -0.483 41.638 42.059 0.103 0.000 0.896 135 L HN 0.354 nan 8.230 nan 0.000 0.432 136 E N 0.431 120.483 120.200 -0.247 0.000 2.051 136 E HA -0.261 4.089 4.350 0.001 0.000 0.192 136 E C 2.236 178.736 176.600 -0.166 0.000 0.991 136 E CA 1.249 57.361 56.400 -0.480 0.000 0.799 136 E CB -0.032 29.001 29.700 -1.110 0.000 0.748 136 E HN 0.443 nan 8.360 nan 0.000 0.449 137 A N 0.644 123.413 122.820 -0.085 0.000 1.940 137 A HA -0.231 4.090 4.320 0.001 0.000 0.219 137 A C 2.477 180.073 177.584 0.020 0.000 1.176 137 A CA 1.555 53.612 52.037 0.034 0.000 0.631 137 A CB -1.053 17.949 19.000 0.003 0.000 0.814 137 A HN 0.553 nan 8.150 nan 0.000 0.446 138 C N -0.706 118.570 119.300 -0.040 0.000 2.411 138 C HA -0.105 4.356 4.460 0.001 0.000 0.279 138 C C 2.516 177.436 174.990 -0.118 0.000 1.288 138 C CA 0.849 59.835 59.018 -0.052 0.000 1.764 138 C CB -1.442 26.271 27.740 -0.044 0.000 1.974 138 C HN 0.636 nan 8.230 nan 0.000 0.498 139 I N -0.247 120.177 120.570 -0.245 0.000 2.127 139 I HA -0.272 3.898 4.170 0.001 0.000 0.241 139 I C 2.260 178.035 176.117 -0.571 0.000 1.075 139 I CA 2.039 63.032 61.300 -0.513 0.000 1.334 139 I CB -0.572 36.907 38.000 -0.868 0.000 1.040 139 I HN 0.318 nan 8.210 nan 0.000 0.405 140 Y N 0.711 120.938 120.300 -0.121 0.000 2.352 140 Y HA -0.090 4.460 4.550 0.001 0.000 0.292 140 Y C 2.634 178.535 175.900 0.001 0.000 1.136 140 Y CA 0.762 58.820 58.100 -0.070 0.000 1.227 140 Y CB -0.535 37.888 38.460 -0.062 0.000 0.991 140 Y HN 0.052 nan 8.280 nan 0.000 0.545 141 R N -0.026 120.520 120.500 0.077 0.000 2.075 141 R HA -0.098 4.243 4.340 0.001 0.000 0.232 141 R C 2.082 178.433 176.300 0.085 0.000 1.126 141 R CA 1.379 57.524 56.100 0.075 0.000 0.963 141 R CB -0.721 29.604 30.300 0.041 0.000 0.858 141 R HN 0.367 nan 8.270 nan 0.000 0.435 142 L N 0.782 122.034 121.223 0.049 0.000 2.056 142 L HA -0.146 4.194 4.340 0.001 0.000 0.207 142 L C 2.493 179.470 176.870 0.178 0.000 1.078 142 L CA 1.039 55.956 54.840 0.128 0.000 0.749 142 L CB -0.460 41.604 42.059 0.008 0.000 0.901 142 L HN 0.161 nan 8.230 nan 0.000 0.433 143 L N -0.018 121.252 121.223 0.078 0.000 2.012 143 L HA -0.268 4.073 4.340 0.001 0.000 0.210 143 L C 2.728 179.792 176.870 0.323 0.000 1.073 143 L CA 1.554 56.507 54.840 0.188 0.000 0.748 143 L CB -0.509 41.629 42.059 0.131 0.000 0.891 143 L HN 0.280 nan 8.230 nan 0.000 0.431 144 K N 0.589 121.169 120.400 0.300 0.000 2.026 144 K HA -0.173 4.147 4.320 0.001 0.000 0.208 144 K C 2.177 178.781 176.600 0.007 0.000 1.048 144 K CA 1.234 57.614 56.287 0.156 0.000 0.929 144 K CB -0.091 32.513 32.500 0.174 0.000 0.713 144 K HN 0.175 nan 8.250 nan 0.000 0.439 145 L N -0.256 121.008 121.223 0.069 0.000 2.083 145 L HA -0.201 4.139 4.340 0.001 0.000 0.209 145 L C 1.892 178.709 176.870 -0.088 0.000 1.083 145 L CA 1.348 56.178 54.840 -0.017 0.000 0.752 145 L CB -0.246 41.816 42.059 0.005 0.000 0.899 145 L HN 0.271 nan 8.230 nan 0.000 0.433 146 Y N -2.807 117.490 120.300 -0.006 0.000 2.522 146 Y HA 0.033 4.583 4.550 0.001 0.000 0.277 146 Y C 2.080 177.974 175.900 -0.010 0.000 1.104 146 Y CA 0.173 58.279 58.100 0.010 0.000 1.260 146 Y CB 0.111 38.608 38.460 0.062 0.000 1.151 146 Y HN 0.090 nan 8.280 nan 0.000 0.539 147 C N -0.778 118.602 119.300 0.134 0.000 3.336 147 C HA 0.233 4.694 4.460 0.001 0.000 0.291 147 C C 2.382 177.188 174.990 -0.307 0.000 1.363 147 C CA -0.606 58.427 59.018 0.025 0.000 1.737 147 C CB -0.656 27.242 27.740 0.263 0.000 2.274 147 C HN 0.431 nan 8.230 nan 0.000 0.663 148 R N 2.220 122.383 120.500 -0.562 0.000 2.154 148 R HA -0.194 4.146 4.340 0.001 0.000 0.248 148 R C 1.426 177.355 176.300 -0.618 0.000 1.155 148 R CA 1.728 57.191 56.100 -1.061 0.000 0.979 148 R CB -0.046 29.880 30.300 -0.623 0.000 0.869 148 R HN 0.626 nan 8.270 nan 0.000 0.452 149 E N -0.260 119.733 120.200 -0.345 0.000 2.479 149 E HA 0.000 4.351 4.350 0.001 0.000 0.193 149 E C -0.089 176.386 176.600 -0.208 0.000 1.049 149 E CA -0.147 56.120 56.400 -0.222 0.000 0.870 149 E CB 0.389 29.999 29.700 -0.150 0.000 0.944 149 E HN 0.273 nan 8.360 nan 0.000 0.492 150 Q N 1.017 120.637 119.800 -0.300 0.000 2.299 150 Q HA 0.070 4.410 4.340 0.001 0.000 0.246 150 Q C -1.506 174.277 176.000 -0.362 0.000 0.935 150 Q CA -1.717 53.819 55.803 -0.444 0.000 0.887 150 Q CB 0.504 28.643 28.738 -0.998 0.000 1.223 150 Q HN 0.030 nan 8.270 nan 0.000 0.439 151 P HA -0.120 nan 4.420 nan 0.000 0.226 151 P C 0.497 177.803 177.300 0.010 0.000 1.153 151 P CA 1.249 64.310 63.100 -0.065 0.000 0.777 151 P CB 0.043 31.759 31.700 0.027 0.000 0.794 152 Y N -4.143 116.237 120.300 0.134 0.000 2.468 152 Y HA 0.221 4.772 4.550 0.001 0.000 0.268 152 Y C 2.211 178.184 175.900 0.122 0.000 1.177 152 Y CA -1.501 56.669 58.100 0.116 0.000 1.265 152 Y CB -1.638 36.925 38.460 0.171 0.000 1.103 152 Y HN -0.237 nan 8.280 nan 0.000 0.522 153 Y N 1.668 121.906 120.300 -0.104 0.000 2.014 153 Y HA -0.317 4.233 4.550 0.001 0.000 0.272 153 Y C 2.225 178.155 175.900 0.049 0.000 1.164 153 Y CA 2.052 60.147 58.100 -0.009 0.000 1.114 153 Y CB -0.779 37.638 38.460 -0.073 0.000 0.961 153 Y HN 0.318 nan 8.280 nan 0.000 0.489 154 L N 1.201 122.378 121.223 -0.078 0.000 2.079 154 L HA -0.236 4.104 4.340 0.001 0.000 0.210 154 L C 1.984 178.755 176.870 -0.164 0.000 1.081 154 L CA 1.999 56.721 54.840 -0.198 0.000 0.752 154 L CB -1.164 40.842 42.059 -0.087 0.000 0.896 154 L HN 0.267 nan 8.230 nan 0.000 0.433 155 N N -0.310 118.293 118.700 -0.161 0.000 2.104 155 N HA -0.196 4.544 4.740 0.001 0.000 0.190 155 N C 1.916 177.245 175.510 -0.301 0.000 1.024 155 N CA 1.841 54.651 53.050 -0.401 0.000 0.853 155 N CB -0.383 37.633 38.487 -0.785 0.000 1.008 155 N HN 0.400 nan 8.380 nan 0.000 0.424 156 L N 0.690 121.886 121.223 -0.046 0.000 2.056 156 L HA -0.073 4.268 4.340 0.001 0.000 0.207 156 L C 2.277 179.296 176.870 0.249 0.000 1.078 156 L CA 0.761 55.713 54.840 0.186 0.000 0.749 156 L CB -0.395 41.859 42.059 0.325 0.000 0.901 156 L HN 0.100 nan 8.230 nan 0.000 0.433 157 I N -0.018 120.587 120.570 0.059 0.000 2.127 157 I HA -0.326 3.845 4.170 0.001 0.000 0.241 157 I C 2.496 178.715 176.117 0.170 0.000 1.075 157 I CA 1.581 62.946 61.300 0.108 0.000 1.334 157 I CB -0.300 37.604 38.000 -0.161 0.000 1.040 157 I HN 0.312 nan 8.210 nan 0.000 0.405 158 E N 0.322 120.543 120.200 0.036 0.000 2.110 158 E HA -0.252 4.099 4.350 0.001 0.000 0.193 158 E C 2.088 178.753 176.600 0.108 0.000 0.988 158 E CA 1.043 57.466 56.400 0.038 0.000 0.804 158 E CB -0.152 29.528 29.700 -0.034 0.000 0.745 158 E HN 0.319 nan 8.360 nan 0.000 0.458 159 L N 0.212 121.506 121.223 0.118 0.000 2.017 159 L HA -0.146 4.194 4.340 0.001 0.000 0.208 159 L C 1.961 178.917 176.870 0.143 0.000 1.073 159 L CA 1.681 56.603 54.840 0.137 0.000 0.745 159 L CB -0.500 41.634 42.059 0.124 0.000 0.894 159 L HN -0.006 nan 8.230 nan 0.000 0.432 160 F N -0.677 119.381 119.950 0.181 0.000 2.134 160 F HA -0.196 4.331 4.527 0.001 0.000 0.299 160 F C 2.268 178.250 175.800 0.302 0.000 1.097 160 F CA 1.625 59.763 58.000 0.230 0.000 1.264 160 F CB -0.448 38.648 39.000 0.160 0.000 1.001 160 F HN 0.023 nan 8.300 nan 0.000 0.479 161 L N -0.564 120.929 121.223 0.449 0.000 2.046 161 L HA -0.240 4.100 4.340 0.001 0.000 0.208 161 L C 2.508 179.526 176.870 0.247 0.000 1.077 161 L CA 1.421 56.437 54.840 0.294 0.000 0.747 161 L CB -0.669 41.457 42.059 0.112 0.000 0.896 161 L HN 0.143 nan 8.230 nan 0.000 0.432 162 Q N -0.041 119.875 119.800 0.193 0.000 2.084 162 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 162 Q C 2.226 178.339 176.000 0.188 0.000 0.978 162 Q CA 2.216 58.120 55.803 0.168 0.000 0.844 162 Q CB -0.126 28.677 28.738 0.108 0.000 0.898 162 Q HN 0.317 nan 8.270 nan 0.000 0.426 163 S N -0.234 115.578 115.700 0.188 0.000 2.382 163 S HA -0.122 4.349 4.470 0.001 0.000 0.228 163 S C 2.014 176.766 174.600 0.253 0.000 1.027 163 S CA 1.114 59.427 58.200 0.189 0.000 0.991 163 S CB -0.292 63.012 63.200 0.174 0.000 0.823 163 S HN 0.420 nan 8.310 nan 0.000 0.469 164 S N 0.493 116.421 115.700 0.381 0.000 2.368 164 S HA -0.082 4.388 4.470 0.001 0.000 0.224 164 S C 1.636 176.508 174.600 0.453 0.000 1.029 164 S CA 1.080 59.627 58.200 0.578 0.000 0.988 164 S CB -0.484 63.069 63.200 0.588 0.000 0.838 164 S HN 0.661 nan 8.310 nan 0.000 0.462 165 Y N 2.495 122.933 120.300 0.230 0.000 2.128 165 Y HA -0.228 4.323 4.550 0.001 0.000 0.284 165 Y C 2.306 178.290 175.900 0.139 0.000 1.154 165 Y CA 1.753 59.950 58.100 0.163 0.000 1.149 165 Y CB -0.658 37.861 38.460 0.098 0.000 0.976 165 Y HN 0.262 nan 8.280 nan 0.000 0.505 166 Q N -0.791 119.012 119.800 0.004 0.000 2.084 166 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 166 Q C 2.147 178.178 176.000 0.052 0.000 0.978 166 Q CA 2.311 58.078 55.803 -0.060 0.000 0.844 166 Q CB -0.348 28.188 28.738 -0.337 0.000 0.898 166 Q HN 0.432 nan 8.270 nan 0.000 0.426 167 T N 1.020 115.576 114.554 0.004 0.000 2.746 167 T HA -0.160 4.190 4.350 0.001 0.000 0.267 167 T C 1.436 176.063 174.700 -0.122 0.000 1.039 167 T CA 1.478 63.482 62.100 -0.160 0.000 1.142 167 T CB -0.155 68.248 68.868 -0.776 0.000 0.866 167 T HN 0.332 nan 8.240 nan 0.000 0.444 168 E N 0.328 120.532 120.200 0.007 0.000 2.150 168 E HA -0.026 4.324 4.350 0.001 0.000 0.193 168 E C 2.099 178.673 176.600 -0.043 0.000 0.985 168 E CA 0.504 56.949 56.400 0.075 0.000 0.814 168 E CB -0.065 29.751 29.700 0.193 0.000 0.752 168 E HN 0.306 nan 8.360 nan 0.000 0.466 169 I N 0.791 121.260 120.570 -0.169 0.000 2.202 169 I HA -0.147 4.023 4.170 0.001 0.000 0.242 169 I C 2.459 178.504 176.117 -0.120 0.000 1.091 169 I CA 1.474 62.633 61.300 -0.236 0.000 1.368 169 I CB -1.501 36.240 38.000 -0.432 0.000 1.058 169 I HN 0.154 nan 8.210 nan 0.000 0.410 170 G N 0.226 109.026 108.800 0.000 0.000 2.446 170 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 170 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 170 G C 1.506 176.416 174.900 0.016 0.000 1.168 170 G CA 0.307 45.447 45.100 0.067 0.000 0.771 170 G HN 0.331 nan 8.290 nan 0.000 0.551 171 Q N 0.175 119.976 119.800 0.001 0.000 2.124 171 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 171 Q C 2.819 178.824 176.000 0.009 0.000 0.977 171 Q CA 1.657 57.465 55.803 0.008 0.000 0.850 171 Q CB -0.927 27.821 28.738 0.018 0.000 0.901 171 Q HN 0.445 nan 8.270 nan 0.000 0.429 172 T N 1.793 116.344 114.554 -0.005 0.000 2.708 172 T HA -0.091 4.259 4.350 0.001 0.000 0.266 172 T C 2.057 176.755 174.700 -0.004 0.000 1.037 172 T CA 0.844 62.941 62.100 -0.006 0.000 1.146 172 T CB -0.211 68.641 68.868 -0.026 0.000 0.865 172 T HN 0.180 nan 8.240 nan 0.000 0.435 173 L N 0.971 122.182 121.223 -0.019 0.000 2.046 173 L HA -0.119 4.221 4.340 0.001 0.000 0.208 173 L C 2.717 179.605 176.870 0.030 0.000 1.077 173 L CA 1.460 56.297 54.840 -0.005 0.000 0.747 173 L CB -0.611 41.431 42.059 -0.028 0.000 0.896 173 L HN 0.375 nan 8.230 nan 0.000 0.432 174 D N 0.619 121.036 120.400 0.028 0.000 2.106 174 D HA -0.216 4.424 4.640 0.001 0.000 0.191 174 D C 2.256 178.592 176.300 0.061 0.000 0.997 174 D CA 1.588 55.615 54.000 0.044 0.000 0.834 174 D CB 0.102 40.922 40.800 0.033 0.000 0.956 174 D HN 0.287 nan 8.370 nan 0.000 0.448 175 L N 0.373 121.624 121.223 0.046 0.000 2.056 175 L HA -0.114 4.227 4.340 0.001 0.000 0.207 175 L C 2.825 179.730 176.870 0.059 0.000 1.078 175 L CA 0.413 55.282 54.840 0.049 0.000 0.749 175 L CB -0.341 41.736 42.059 0.031 0.000 0.901 175 L HN 0.093 nan 8.230 nan 0.000 0.433 176 L N -0.646 120.608 121.223 0.051 0.000 2.191 176 L HA -0.157 4.184 4.340 0.001 0.000 0.212 176 L C 2.256 179.174 176.870 0.078 0.000 1.103 176 L CA 1.201 56.072 54.840 0.051 0.000 0.769 176 L CB -0.553 41.526 42.059 0.034 0.000 0.908 176 L HN 0.269 nan 8.230 nan 0.000 0.438 177 T N -0.924 113.698 114.554 0.113 0.000 3.100 177 T HA 0.166 4.516 4.350 0.001 0.000 0.253 177 T C 0.888 175.755 174.700 0.278 0.000 1.118 177 T CA 0.713 62.926 62.100 0.188 0.000 1.058 177 T CB 0.125 69.127 68.868 0.224 0.000 0.953 177 T HN 0.293 nan 8.240 nan 0.000 0.515 178 A N 2.321 125.263 122.820 0.204 0.000 3.214 178 A HA 0.566 4.887 4.320 0.001 0.000 0.304 178 A C -2.833 174.833 177.584 0.137 0.000 0.969 178 A CA -1.425 50.746 52.037 0.223 0.000 0.986 178 A CB 0.184 19.293 19.000 0.183 0.000 1.073 178 A HN 0.127 nan 8.150 nan 0.000 0.487 179 P HA 0.150 nan 4.420 nan 0.000 0.267 179 P C -0.061 177.277 177.300 0.064 0.000 1.209 179 P CA 0.196 63.337 63.100 0.068 0.000 0.763 179 P CB 0.495 32.224 31.700 0.049 0.000 0.816 180 Q N 2.330 122.157 119.800 0.045 0.000 2.330 180 Q HA 0.300 4.641 4.340 0.001 0.000 0.279 180 Q C 1.002 177.018 176.000 0.027 0.000 1.024 180 Q CA 0.020 55.843 55.803 0.033 0.000 0.900 180 Q CB -0.266 28.484 28.738 0.020 0.000 1.221 180 Q HN 0.707 nan 8.270 nan 0.000 0.396 181 G N 2.554 111.368 108.800 0.023 0.000 2.180 181 G HA2 -0.397 3.563 3.960 0.001 0.000 0.263 181 G HA3 -0.397 3.563 3.960 0.001 0.000 0.263 181 G C -0.133 174.779 174.900 0.021 0.000 0.989 181 G CA 0.630 45.740 45.100 0.017 0.000 0.692 181 G HN 0.910 nan 8.290 nan 0.000 0.526 182 N N -0.495 118.224 118.700 0.032 0.000 2.716 182 N HA 0.424 5.164 4.740 0.001 0.000 0.253 182 N C -0.386 175.140 175.510 0.027 0.000 1.170 182 N CA -0.621 52.443 53.050 0.023 0.000 0.807 182 N CB 1.014 39.513 38.487 0.018 0.000 1.183 182 N HN -0.006 nan 8.380 nan 0.000 0.524 183 V N 2.444 122.374 119.914 0.025 0.000 2.408 183 V HA 0.189 4.309 4.120 0.001 0.000 0.267 183 V C -0.183 175.872 176.094 -0.065 0.000 1.047 183 V CA 0.049 62.361 62.300 0.020 0.000 0.937 183 V CB 1.081 32.943 31.823 0.064 0.000 0.999 183 V HN 0.605 nan 8.190 nan 0.000 0.472 184 D N 3.970 124.264 120.400 -0.177 0.000 2.429 184 D HA 0.302 4.943 4.640 0.001 0.000 0.255 184 D C 0.919 176.954 176.300 -0.441 0.000 1.257 184 D CA -0.390 53.481 54.000 -0.215 0.000 0.890 184 D CB 0.789 41.498 40.800 -0.152 0.000 1.267 184 D HN 0.341 nan 8.370 nan 0.000 0.521 185 L N 1.200 122.184 121.223 -0.399 0.000 2.263 185 L HA -0.147 4.194 4.340 0.001 0.000 0.216 185 L C 2.314 179.007 176.870 -0.296 0.000 1.111 185 L CA 0.594 55.152 54.840 -0.470 0.000 0.773 185 L CB -0.358 41.586 42.059 -0.193 0.000 0.906 185 L HN 0.332 nan 8.230 nan 0.000 0.439 186 V N 1.412 121.232 119.914 -0.157 0.000 2.688 186 V HA -0.259 3.862 4.120 0.001 0.000 0.256 186 V C 2.706 178.746 176.094 -0.090 0.000 1.084 186 V CA 2.084 64.343 62.300 -0.069 0.000 1.103 186 V CB -0.511 31.289 31.823 -0.039 0.000 0.688 186 V HN 0.646 nan 8.190 nan 0.000 0.480 187 R N -1.476 118.901 120.500 -0.206 0.000 2.275 187 R HA 0.026 4.367 4.340 0.001 0.000 0.199 187 R C 0.403 176.758 176.300 0.093 0.000 0.989 187 R CA 0.298 56.343 56.100 -0.090 0.000 1.016 187 R CB -0.367 29.866 30.300 -0.112 0.000 0.918 187 R HN 0.423 nan 8.270 nan 0.000 0.473 188 F N 3.682 123.648 119.950 0.026 0.000 2.661 188 F HA 0.175 4.703 4.527 0.001 0.000 0.356 188 F C 0.661 176.470 175.800 0.015 0.000 1.244 188 F CA -0.880 57.133 58.000 0.023 0.000 1.290 188 F CB -0.427 38.556 39.000 -0.029 0.000 1.677 188 F HN 0.010 nan 8.300 nan 0.000 0.649 189 T N -3.214 111.468 114.554 0.214 0.000 2.936 189 T HA 0.271 4.622 4.350 0.001 0.000 0.282 189 T C 1.198 175.979 174.700 0.135 0.000 1.003 189 T CA -0.683 61.493 62.100 0.127 0.000 1.005 189 T CB 1.955 70.880 68.868 0.095 0.000 1.097 189 T HN 0.471 nan 8.240 nan 0.000 0.532 190 E N 0.405 120.656 120.200 0.086 0.000 2.106 190 E HA -0.139 4.212 4.350 0.001 0.000 0.192 190 E C 1.882 178.582 176.600 0.167 0.000 0.984 190 E CA 1.015 57.479 56.400 0.107 0.000 0.806 190 E CB -0.013 29.718 29.700 0.052 0.000 0.750 190 E HN 0.646 nan 8.360 nan 0.000 0.458 191 K N 0.162 120.635 120.400 0.122 0.000 2.057 191 K HA -0.183 4.137 4.320 0.001 0.000 0.207 191 K C 2.335 179.012 176.600 0.127 0.000 1.049 191 K CA 1.279 57.634 56.287 0.114 0.000 0.931 191 K CB -0.159 32.390 32.500 0.082 0.000 0.714 191 K HN -0.065 nan 8.250 nan 0.000 0.440 192 R N 0.897 121.479 120.500 0.136 0.000 2.081 192 R HA -0.183 4.158 4.340 0.001 0.000 0.235 192 R C 2.046 178.432 176.300 0.143 0.000 1.131 192 R CA 1.521 57.700 56.100 0.131 0.000 0.960 192 R CB -1.093 29.297 30.300 0.151 0.000 0.856 192 R HN 0.271 nan 8.270 nan 0.000 0.436 193 Y N 1.240 121.591 120.300 0.086 0.000 2.097 193 Y HA -0.204 4.346 4.550 0.001 0.000 0.282 193 Y C 1.785 177.742 175.900 0.094 0.000 1.152 193 Y CA 2.364 60.514 58.100 0.082 0.000 1.136 193 Y CB -0.142 38.360 38.460 0.071 0.000 0.975 193 Y HN 0.074 nan 8.280 nan 0.000 0.498 194 K N -0.463 120.029 120.400 0.153 0.000 2.103 194 K HA -0.158 4.162 4.320 0.001 0.000 0.207 194 K C 2.246 178.860 176.600 0.024 0.000 1.048 194 K CA 1.648 57.982 56.287 0.080 0.000 0.930 194 K CB -0.242 32.349 32.500 0.152 0.000 0.716 194 K HN 0.234 nan 8.250 nan 0.000 0.444 195 S N 1.106 116.845 115.700 0.065 0.000 2.368 195 S HA -0.066 4.405 4.470 0.001 0.000 0.224 195 S C 1.957 176.630 174.600 0.121 0.000 1.029 195 S CA 0.923 59.198 58.200 0.125 0.000 0.988 195 S CB -0.186 63.072 63.200 0.097 0.000 0.838 195 S HN 0.191 nan 8.310 nan 0.000 0.462 196 I N 1.830 122.401 120.570 0.002 0.000 2.099 196 I HA -0.192 3.979 4.170 0.001 0.000 0.239 196 I C 2.528 178.625 176.117 -0.033 0.000 1.066 196 I CA 1.449 62.735 61.300 -0.023 0.000 1.324 196 I CB -0.696 37.250 38.000 -0.090 0.000 1.037 196 I HN 0.263 nan 8.210 nan 0.000 0.401 197 V N -0.701 119.092 119.914 -0.201 0.000 2.490 197 V HA -0.257 3.863 4.120 0.001 0.000 0.250 197 V C 2.444 178.516 176.094 -0.038 0.000 1.061 197 V CA 1.917 64.125 62.300 -0.154 0.000 1.064 197 V CB -0.939 30.703 31.823 -0.302 0.000 0.670 197 V HN 0.434 nan 8.190 nan 0.000 0.461 198 K N -0.576 119.812 120.400 -0.019 0.000 2.032 198 K HA -0.203 4.118 4.320 0.001 0.000 0.209 198 K C 2.130 178.697 176.600 -0.056 0.000 1.048 198 K CA 2.329 58.557 56.287 -0.098 0.000 0.927 198 K CB -0.444 32.023 32.500 -0.054 0.000 0.712 198 K HN 0.561 nan 8.250 nan 0.000 0.441 199 Y N 0.952 121.329 120.300 0.129 0.000 2.243 199 Y HA -0.074 4.476 4.550 0.001 0.000 0.293 199 Y C 2.232 178.236 175.900 0.172 0.000 1.124 199 Y CA 1.672 59.928 58.100 0.261 0.000 1.159 199 Y CB 0.021 38.558 38.460 0.129 0.000 1.008 199 Y HN 0.183 nan 8.280 nan 0.000 0.527 200 K N -1.554 118.977 120.400 0.219 0.000 2.366 200 K HA 0.039 4.360 4.320 0.001 0.000 0.198 200 K C 0.830 177.553 176.600 0.204 0.000 1.044 200 K CA 1.761 58.127 56.287 0.132 0.000 0.973 200 K CB -0.000 32.543 32.500 0.072 0.000 0.767 200 K HN 0.094 nan 8.250 nan 0.000 0.475 201 T N -0.574 114.095 114.554 0.192 0.000 3.340 201 T HA 0.246 4.596 4.350 0.001 0.000 0.272 201 T C 1.791 176.515 174.700 0.041 0.000 0.965 201 T CA 0.203 62.404 62.100 0.169 0.000 1.040 201 T CB 0.083 69.049 68.868 0.164 0.000 1.183 201 T HN 0.243 nan 8.240 nan 0.000 0.478 202 A N 1.308 124.140 122.820 0.020 0.000 1.883 202 A HA -0.023 4.297 4.320 0.001 0.000 0.217 202 A C 1.828 179.382 177.584 -0.049 0.000 1.186 202 A CA 1.684 53.691 52.037 -0.049 0.000 0.624 202 A CB -1.032 17.807 19.000 -0.268 0.000 0.822 202 A HN 0.394 nan 8.150 nan 0.000 0.444 203 F N -0.959 119.022 119.950 0.050 0.000 2.051 203 F HA -0.157 4.370 4.527 0.001 0.000 0.296 203 F C 2.452 178.328 175.800 0.127 0.000 1.122 203 F CA 1.854 59.917 58.000 0.105 0.000 1.201 203 F CB -1.190 37.842 39.000 0.053 0.000 0.978 203 F HN 0.539 nan 8.300 nan 0.000 0.472 204 Y N -1.219 119.192 120.300 0.184 0.000 2.337 204 Y HA 0.025 4.575 4.550 0.001 0.000 0.293 204 Y C 2.095 177.961 175.900 -0.058 0.000 1.123 204 Y CA 1.156 59.286 58.100 0.050 0.000 1.201 204 Y CB -1.134 37.328 38.460 0.004 0.000 1.011 204 Y HN -0.092 nan 8.280 nan 0.000 0.545 205 S N -0.355 114.787 115.700 -0.931 0.000 2.446 205 S HA 0.102 4.573 4.470 0.001 0.000 0.225 205 S C 0.982 174.952 174.600 -1.050 0.000 1.016 205 S CA 1.070 58.607 58.200 -1.105 0.000 0.943 205 S CB -0.263 62.176 63.200 -1.268 0.000 0.786 205 S HN 0.516 nan 8.310 nan 0.000 0.508 206 F N -1.809 117.988 119.950 -0.255 0.000 2.531 206 F HA 0.319 4.846 4.527 0.001 0.000 0.273 206 F C 1.793 177.574 175.800 -0.031 0.000 0.960 206 F CA -0.453 57.466 58.000 -0.135 0.000 1.207 206 F CB -0.550 38.386 39.000 -0.106 0.000 1.012 206 F HN 0.061 nan 8.300 nan 0.000 0.738 207 Y N 1.267 121.626 120.300 0.097 0.000 2.163 207 Y HA -0.153 4.397 4.550 0.001 0.000 0.288 207 Y C 2.276 178.213 175.900 0.062 0.000 1.136 207 Y CA 1.295 59.452 58.100 0.096 0.000 1.147 207 Y CB -0.713 37.835 38.460 0.147 0.000 0.987 207 Y HN 0.053 nan 8.280 nan 0.000 0.509 208 L N 1.214 122.370 121.223 -0.111 0.000 1.978 208 L HA -0.166 4.174 4.340 0.001 0.000 0.218 208 L C -0.803 175.883 176.870 -0.306 0.000 1.075 208 L CA 2.528 57.216 54.840 -0.254 0.000 0.767 208 L CB -1.929 40.043 42.059 -0.145 0.000 0.890 208 L HN 0.111 nan 8.230 nan 0.000 0.434 209 P HA -0.174 nan 4.420 nan 0.000 0.215 209 P C 2.056 179.240 177.300 -0.194 0.000 1.157 209 P CA 1.598 64.582 63.100 -0.193 0.000 0.868 209 P CB -0.154 31.427 31.700 -0.198 0.000 0.788 210 I N -0.498 119.946 120.570 -0.209 0.000 2.252 210 I HA -0.168 4.002 4.170 0.001 0.000 0.245 210 I C 2.265 178.219 176.117 -0.272 0.000 1.102 210 I CA 1.601 62.770 61.300 -0.219 0.000 1.385 210 I CB -1.922 35.977 38.000 -0.169 0.000 1.064 210 I HN -0.094 nan 8.210 nan 0.000 0.414 211 A N 0.984 123.554 122.820 -0.416 0.000 1.940 211 A HA -0.141 4.180 4.320 0.001 0.000 0.219 211 A C 2.587 180.092 177.584 -0.131 0.000 1.176 211 A CA 2.023 53.822 52.037 -0.396 0.000 0.631 211 A CB -0.734 17.775 19.000 -0.818 0.000 0.814 211 A HN 0.421 nan 8.150 nan 0.000 0.446 212 A N -0.098 122.669 122.820 -0.089 0.000 1.877 212 A HA 0.137 4.457 4.320 0.001 0.000 0.216 212 A C 2.525 180.122 177.584 0.021 0.000 1.186 212 A CA 2.192 54.267 52.037 0.063 0.000 0.620 212 A CB -1.077 17.942 19.000 0.033 0.000 0.822 212 A HN 1.101 nan 8.150 nan 0.000 0.443 213 A N -0.747 122.042 122.820 -0.052 0.000 1.933 213 A HA -0.105 4.216 4.320 0.001 0.000 0.218 213 A C 2.255 179.798 177.584 -0.069 0.000 1.175 213 A CA 1.813 53.832 52.037 -0.030 0.000 0.628 213 A CB -0.535 18.429 19.000 -0.061 0.000 0.814 213 A HN 0.546 nan 8.150 nan 0.000 0.444 214 M N -2.076 117.437 119.600 -0.145 0.000 2.086 214 M HA -0.149 4.332 4.480 0.001 0.000 0.261 214 M C 2.130 178.380 176.300 -0.085 0.000 1.067 214 M CA 1.604 56.787 55.300 -0.196 0.000 1.116 214 M CB -0.524 31.832 32.600 -0.407 0.000 1.348 214 M HN 0.511 nan 8.290 nan 0.000 0.407 215 Y N 0.194 120.532 120.300 0.062 0.000 2.224 215 Y HA -0.158 4.393 4.550 0.001 0.000 0.289 215 Y C 2.334 178.172 175.900 -0.103 0.000 1.146 215 Y CA 1.379 59.520 58.100 0.069 0.000 1.182 215 Y CB -0.687 37.828 38.460 0.091 0.000 0.983 215 Y HN 0.225 nan 8.280 nan 0.000 0.524 216 M N -1.184 118.311 119.600 -0.176 0.000 2.296 216 M HA -0.120 4.361 4.480 0.001 0.000 0.265 216 M C 2.070 178.330 176.300 -0.066 0.000 1.064 216 M CA 1.478 56.464 55.300 -0.523 0.000 1.109 216 M CB -0.290 32.103 32.600 -0.345 0.000 1.396 216 M HN 0.234 nan 8.290 nan 0.000 0.430 217 A N -0.237 122.563 122.820 -0.033 0.000 2.238 217 A HA 0.389 4.710 4.320 0.001 0.000 0.208 217 A C 1.665 179.260 177.584 0.017 0.000 1.177 217 A CA 0.748 52.749 52.037 -0.059 0.000 0.804 217 A CB -0.733 18.181 19.000 -0.143 0.000 0.823 217 A HN 0.644 nan 8.150 nan 0.000 0.482 218 G N -0.736 108.126 108.800 0.103 0.000 2.159 218 G HA2 -0.230 3.731 3.960 0.001 0.000 0.256 218 G HA3 -0.230 3.731 3.960 0.001 0.000 0.256 218 G C 0.130 175.105 174.900 0.126 0.000 0.977 218 G CA 0.260 45.450 45.100 0.149 0.000 0.652 218 G HN 0.529 nan 8.290 nan 0.000 0.531 219 I N 2.317 122.932 120.570 0.074 0.000 2.278 219 I HA 0.271 4.441 4.170 0.001 0.000 0.296 219 I C 0.685 176.884 176.117 0.137 0.000 1.121 219 I CA 0.099 61.424 61.300 0.040 0.000 1.267 219 I CB 0.701 38.652 38.000 -0.082 0.000 1.447 219 I HN 0.249 nan 8.210 nan 0.000 0.509 220 D N 3.870 124.411 120.400 0.235 0.000 2.503 220 D HA 0.060 4.701 4.640 0.001 0.000 0.218 220 D C 0.764 177.250 176.300 0.310 0.000 1.183 220 D CA -0.214 54.003 54.000 0.361 0.000 0.827 220 D CB 0.359 41.422 40.800 0.438 0.000 1.034 220 D HN 0.399 nan 8.370 nan 0.000 0.510 221 G N 1.242 110.191 108.800 0.249 0.000 2.340 221 G HA2 -0.009 3.952 3.960 0.001 0.000 0.245 221 G HA3 -0.009 3.952 3.960 0.001 0.000 0.245 221 G C 0.662 175.712 174.900 0.249 0.000 1.294 221 G CA -0.243 44.975 45.100 0.196 0.000 0.896 221 G HN 0.184 nan 8.290 nan 0.000 0.522 222 E N 1.576 121.880 120.200 0.174 0.000 2.118 222 E HA -0.204 4.147 4.350 0.001 0.000 0.195 222 E C 2.193 178.883 176.600 0.151 0.000 0.992 222 E CA 1.378 57.873 56.400 0.159 0.000 0.804 222 E CB 0.108 29.871 29.700 0.105 0.000 0.741 222 E HN 0.495 nan 8.360 nan 0.000 0.458 223 K N 0.973 121.443 120.400 0.117 0.000 2.025 223 K HA -0.168 4.152 4.320 0.001 0.000 0.207 223 K C 1.774 178.427 176.600 0.088 0.000 1.049 223 K CA 1.773 58.114 56.287 0.091 0.000 0.933 223 K CB -0.065 32.480 32.500 0.073 0.000 0.714 223 K HN 0.003 nan 8.250 nan 0.000 0.438 224 E N -0.217 120.033 120.200 0.083 0.000 2.110 224 E HA -0.146 4.204 4.350 0.001 0.000 0.193 224 E C 2.055 178.643 176.600 -0.020 0.000 0.988 224 E CA 1.380 57.792 56.400 0.021 0.000 0.804 224 E CB -0.287 29.396 29.700 -0.029 0.000 0.745 224 E HN 0.445 nan 8.360 nan 0.000 0.458 225 H N -0.496 118.608 119.070 0.057 0.000 2.389 225 H HA 0.074 4.631 4.556 0.001 0.000 0.299 225 H C 1.962 177.345 175.328 0.091 0.000 1.081 225 H CA 1.298 57.417 56.048 0.119 0.000 1.345 225 H CB -0.033 29.814 29.762 0.143 0.000 1.393 225 H HN 0.222 nan 8.280 nan 0.000 0.520 226 A N 1.582 124.480 122.820 0.129 0.000 1.902 226 A HA -0.190 4.131 4.320 0.001 0.000 0.217 226 A C 2.229 179.766 177.584 -0.079 0.000 1.181 226 A CA 1.568 53.610 52.037 0.009 0.000 0.623 226 A CB -0.263 18.747 19.000 0.016 0.000 0.818 226 A HN 0.370 nan 8.150 nan 0.000 0.443 227 N N 0.427 119.102 118.700 -0.043 0.000 2.188 227 N HA -0.072 4.669 4.740 0.001 0.000 0.184 227 N C 1.867 177.285 175.510 -0.152 0.000 1.018 227 N CA 1.514 54.493 53.050 -0.118 0.000 0.858 227 N CB -0.582 37.959 38.487 0.091 0.000 0.989 227 N HN 0.468 nan 8.380 nan 0.000 0.426 228 A N 1.214 124.040 122.820 0.010 0.000 1.898 228 A HA -0.150 4.170 4.320 0.001 0.000 0.216 228 A C 2.177 179.811 177.584 0.083 0.000 1.181 228 A CA 1.615 53.736 52.037 0.141 0.000 0.620 228 A CB -0.478 18.671 19.000 0.247 0.000 0.819 228 A HN 0.310 nan 8.150 nan 0.000 0.442 229 K N -0.319 120.112 120.400 0.052 0.000 2.147 229 K HA -0.196 4.125 4.320 0.001 0.000 0.205 229 K C 1.989 178.475 176.600 -0.190 0.000 1.049 229 K CA 1.730 57.985 56.287 -0.054 0.000 0.936 229 K CB -0.102 32.235 32.500 -0.272 0.000 0.722 229 K HN 0.243 nan 8.250 nan 0.000 0.446 230 K N 0.943 121.156 120.400 -0.313 0.000 2.032 230 K HA -0.086 4.235 4.320 0.001 0.000 0.209 230 K C 1.708 178.098 176.600 -0.350 0.000 1.048 230 K CA 1.682 57.700 56.287 -0.449 0.000 0.927 230 K CB -0.156 31.759 32.500 -0.975 0.000 0.712 230 K HN 0.221 nan 8.250 nan 0.000 0.441 231 I N -0.068 120.293 120.570 -0.348 0.000 2.193 231 I HA -0.236 3.935 4.170 0.001 0.000 0.240 231 I C 2.011 178.029 176.117 -0.165 0.000 1.084 231 I CA 0.909 62.022 61.300 -0.312 0.000 1.365 231 I CB -0.216 37.432 38.000 -0.586 0.000 1.064 231 I HN 0.067 nan 8.210 nan 0.000 0.410 232 L N 0.292 121.490 121.223 -0.042 0.000 2.046 232 L HA -0.221 4.120 4.340 0.001 0.000 0.208 232 L C 2.503 179.324 176.870 -0.083 0.000 1.077 232 L CA 1.327 56.201 54.840 0.056 0.000 0.747 232 L CB -0.569 41.638 42.059 0.248 0.000 0.896 232 L HN 0.277 nan 8.230 nan 0.000 0.432 233 L N -0.834 120.296 121.223 -0.156 0.000 2.141 233 L HA -0.144 4.197 4.340 0.001 0.000 0.209 233 L C 2.677 179.437 176.870 -0.185 0.000 1.094 233 L CA 0.821 55.511 54.840 -0.251 0.000 0.763 233 L CB -0.509 41.340 42.059 -0.350 0.000 0.908 233 L HN 0.283 nan 8.230 nan 0.000 0.437 234 E N 0.017 120.136 120.200 -0.135 0.000 2.106 234 E HA -0.158 4.192 4.350 0.001 0.000 0.192 234 E C 2.259 178.830 176.600 -0.049 0.000 0.984 234 E CA 1.148 57.522 56.400 -0.044 0.000 0.806 234 E CB -0.091 29.599 29.700 -0.016 0.000 0.750 234 E HN 0.521 nan 8.360 nan 0.000 0.458 235 M N -0.298 119.198 119.600 -0.174 0.000 2.175 235 M HA -0.069 4.411 4.480 0.001 0.000 0.264 235 M C 2.331 178.301 176.300 -0.550 0.000 1.063 235 M CA 1.580 56.712 55.300 -0.280 0.000 1.119 235 M CB -0.503 31.842 32.600 -0.425 0.000 1.377 235 M HN 0.096 nan 8.290 nan 0.000 0.415 236 G N 0.042 108.428 108.800 -0.690 0.000 2.422 236 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 236 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 236 G C 1.341 176.182 174.900 -0.098 0.000 1.146 236 G CA 1.048 45.863 45.100 -0.476 0.000 0.769 236 G HN 0.565 nan 8.290 nan 0.000 0.547 237 E N -0.419 119.752 120.200 -0.049 0.000 2.051 237 E HA -0.153 4.197 4.350 0.001 0.000 0.192 237 E C 2.075 178.748 176.600 0.122 0.000 0.991 237 E CA 0.869 57.303 56.400 0.058 0.000 0.799 237 E CB -0.305 29.458 29.700 0.104 0.000 0.748 237 E HN 0.382 nan 8.360 nan 0.000 0.449 238 F N 0.538 120.523 119.950 0.059 0.000 2.134 238 F HA -0.178 4.349 4.527 0.001 0.000 0.299 238 F C 1.870 177.688 175.800 0.030 0.000 1.097 238 F CA 1.463 59.525 58.000 0.104 0.000 1.264 238 F CB -0.562 38.460 39.000 0.036 0.000 1.001 238 F HN 0.113 nan 8.300 nan 0.000 0.479 239 F N 1.096 120.799 119.950 -0.412 0.000 2.134 239 F HA -0.194 4.334 4.527 0.001 0.000 0.299 239 F C 2.530 178.169 175.800 -0.268 0.000 1.097 239 F CA 1.980 59.747 58.000 -0.389 0.000 1.264 239 F CB -0.589 38.405 39.000 -0.009 0.000 1.001 239 F HN 0.109 nan 8.300 nan 0.000 0.479 240 Q N 0.783 120.587 119.800 0.008 0.000 2.172 240 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 240 Q C 2.031 177.980 176.000 -0.085 0.000 0.964 240 Q CA 1.815 57.620 55.803 0.003 0.000 0.855 240 Q CB -0.484 28.296 28.738 0.071 0.000 0.918 240 Q HN 0.608 nan 8.270 nan 0.000 0.444 241 I N 0.148 120.629 120.570 -0.148 0.000 2.179 241 I HA -0.308 3.862 4.170 0.001 0.000 0.242 241 I C 2.519 178.393 176.117 -0.406 0.000 1.088 241 I CA 1.620 62.749 61.300 -0.285 0.000 1.357 241 I CB -0.335 37.291 38.000 -0.623 0.000 1.051 241 I HN 0.394 nan 8.210 nan 0.000 0.409 242 Q N 0.785 120.254 119.800 -0.551 0.000 2.124 242 Q HA -0.302 4.038 4.340 0.001 0.000 0.202 242 Q C 1.746 177.473 176.000 -0.455 0.000 0.977 242 Q CA 2.267 57.751 55.803 -0.532 0.000 0.850 242 Q CB -0.067 28.239 28.738 -0.721 0.000 0.901 242 Q HN 0.467 nan 8.270 nan 0.000 0.429 243 D N 0.116 120.237 120.400 -0.464 0.000 2.117 243 D HA -0.177 4.463 4.640 0.001 0.000 0.197 243 D C 1.232 177.431 176.300 -0.167 0.000 0.987 243 D CA 1.636 55.445 54.000 -0.317 0.000 0.829 243 D CB -0.046 40.618 40.800 -0.228 0.000 0.961 243 D HN 0.299 nan 8.370 nan 0.000 0.460 244 D N -0.883 119.460 120.400 -0.095 0.000 2.117 244 D HA -0.183 4.457 4.640 0.001 0.000 0.197 244 D C 1.705 177.989 176.300 -0.027 0.000 0.987 244 D CA 0.742 54.742 54.000 0.000 0.000 0.829 244 D CB -0.600 40.280 40.800 0.133 0.000 0.961 244 D HN 0.366 nan 8.370 nan 0.000 0.460 245 Y N 1.548 121.707 120.300 -0.236 0.000 2.128 245 Y HA -0.152 4.399 4.550 0.001 0.000 0.284 245 Y C 2.096 177.895 175.900 -0.168 0.000 1.154 245 Y CA 1.366 59.306 58.100 -0.267 0.000 1.149 245 Y CB -0.503 37.374 38.460 -0.971 0.000 0.976 245 Y HN -0.093 nan 8.280 nan 0.000 0.505 246 L N 0.110 121.119 121.223 -0.356 0.000 2.275 246 L HA -0.171 4.169 4.340 0.001 0.000 0.215 246 L C 2.061 178.782 176.870 -0.250 0.000 1.119 246 L CA 1.572 56.220 54.840 -0.319 0.000 0.790 246 L CB -0.655 41.289 42.059 -0.192 0.000 0.919 246 L HN 0.264 nan 8.230 nan 0.000 0.443 247 D N 0.196 120.475 120.400 -0.201 0.000 2.149 247 D HA -0.236 4.404 4.640 0.001 0.000 0.198 247 D C 1.957 178.131 176.300 -0.211 0.000 0.990 247 D CA 1.195 55.103 54.000 -0.153 0.000 0.839 247 D CB 0.262 41.005 40.800 -0.095 0.000 0.948 247 D HN 0.163 nan 8.370 nan 0.000 0.460 248 L N -1.652 119.374 121.223 -0.328 0.000 2.467 248 L HA 0.285 4.625 4.340 0.001 0.000 0.213 248 L C 0.852 177.341 176.870 -0.634 0.000 1.053 248 L CA 0.734 55.273 54.840 -0.501 0.000 0.847 248 L CB -0.011 41.656 42.059 -0.654 0.000 1.075 248 L HN -0.036 nan 8.230 nan 0.000 0.479 249 F N -0.015 119.687 119.950 -0.414 0.000 2.695 249 F HA 0.458 4.986 4.527 0.001 0.000 0.303 249 F C 1.479 177.047 175.800 -0.386 0.000 1.091 249 F CA -0.265 57.462 58.000 -0.454 0.000 1.300 249 F CB -0.681 37.858 39.000 -0.767 0.000 1.071 249 F HN 0.041 nan 8.300 nan 0.000 0.578 250 G N -0.208 108.460 108.800 -0.220 0.000 2.539 250 G HA2 0.062 4.022 3.960 0.001 0.000 0.258 250 G HA3 0.062 4.022 3.960 0.001 0.000 0.258 250 G C -0.801 174.064 174.900 -0.058 0.000 1.202 250 G CA -0.395 44.632 45.100 -0.122 0.000 0.851 250 G HN -0.005 nan 8.290 nan 0.000 0.556 251 D N 1.821 122.208 120.400 -0.021 0.000 2.338 251 D HA 0.123 4.764 4.640 0.001 0.000 0.255 251 D C -0.802 175.487 176.300 -0.019 0.000 1.237 251 D CA -1.711 52.284 54.000 -0.008 0.000 0.883 251 D CB 1.829 42.635 40.800 0.010 0.000 1.087 251 D HN 0.048 nan 8.370 nan 0.000 0.485 252 P HA -0.220 nan 4.420 nan 0.000 0.217 252 P C 1.218 178.510 177.300 -0.014 0.000 1.151 252 P CA 1.191 64.277 63.100 -0.024 0.000 0.849 252 P CB 0.085 31.771 31.700 -0.024 0.000 0.787 253 S N -1.586 114.109 115.700 -0.008 0.000 2.515 253 S HA -0.012 4.459 4.470 0.001 0.000 0.231 253 S C 1.811 176.409 174.600 -0.003 0.000 0.987 253 S CA 0.766 58.964 58.200 -0.003 0.000 0.936 253 S CB -1.090 62.110 63.200 0.001 0.000 0.766 253 S HN 0.035 nan 8.310 nan 0.000 0.528 254 V N 1.951 121.863 119.914 -0.004 0.000 2.788 254 V HA -0.002 4.118 4.120 0.001 0.000 0.241 254 V C 2.963 179.053 176.094 -0.008 0.000 1.083 254 V CA 1.437 63.736 62.300 -0.002 0.000 1.103 254 V CB -0.682 31.144 31.823 0.005 0.000 0.800 254 V HN 0.762 nan 8.190 nan 0.000 0.476 255 T N -1.587 112.958 114.554 -0.015 0.000 2.904 255 T HA 0.094 4.444 4.350 0.001 0.000 0.267 255 T C 1.734 176.427 174.700 -0.011 0.000 1.059 255 T CA 1.315 63.404 62.100 -0.020 0.000 1.137 255 T CB -0.115 68.732 68.868 -0.036 0.000 0.879 255 T HN 1.085 nan 8.240 nan 0.000 0.467 256 G N 2.155 110.949 108.800 -0.010 0.000 2.148 256 G HA2 -0.268 3.692 3.960 0.001 0.000 0.254 256 G HA3 -0.268 3.692 3.960 0.001 0.000 0.254 256 G C -0.081 174.823 174.900 0.006 0.000 0.981 256 G CA 0.556 45.654 45.100 -0.004 0.000 0.670 256 G HN 1.036 nan 8.290 nan 0.000 0.528 257 K N -0.806 119.594 120.400 0.001 0.000 2.527 257 K HA 0.745 5.065 4.320 0.001 0.000 0.260 257 K C -0.593 176.003 176.600 -0.008 0.000 0.937 257 K CA -1.409 54.884 56.287 0.010 0.000 0.826 257 K CB 1.847 34.361 32.500 0.023 0.000 1.359 257 K HN 0.086 nan 8.250 nan 0.000 0.434 258 I N 2.026 122.594 120.570 -0.002 0.000 2.395 258 I HA 0.215 4.386 4.170 0.001 0.000 0.289 258 I C 0.838 176.938 176.117 -0.028 0.000 1.023 258 I CA -0.385 60.903 61.300 -0.020 0.000 1.350 258 I CB 1.389 39.381 38.000 -0.014 0.000 1.409 258 I HN 0.836 nan 8.210 nan 0.000 0.507 259 G N 2.935 111.701 108.800 -0.057 0.000 2.491 259 G HA2 0.367 4.328 3.960 0.001 0.000 0.242 259 G HA3 0.367 4.328 3.960 0.001 0.000 0.242 259 G C 0.557 175.420 174.900 -0.062 0.000 1.266 259 G CA -0.020 45.039 45.100 -0.068 0.000 0.844 259 G HN 0.768 nan 8.290 nan 0.000 0.571 260 T N -1.956 112.567 114.554 -0.052 0.000 3.253 260 T HA 0.135 4.486 4.350 0.001 0.000 0.299 260 T C 0.780 175.438 174.700 -0.070 0.000 0.927 260 T CA 0.072 62.139 62.100 -0.055 0.000 0.926 260 T CB 0.428 69.282 68.868 -0.022 0.000 1.183 260 T HN 0.287 nan 8.240 nan 0.000 0.557 261 D N 2.221 122.583 120.400 -0.062 0.000 2.104 261 D HA -0.013 4.628 4.640 0.001 0.000 0.194 261 D C 1.889 178.104 176.300 -0.141 0.000 0.994 261 D CA 1.111 55.081 54.000 -0.050 0.000 0.830 261 D CB -0.118 40.683 40.800 0.003 0.000 0.959 261 D HN 0.454 nan 8.370 nan 0.000 0.452 262 I N 0.546 120.988 120.570 -0.214 0.000 2.142 262 I HA -0.306 3.865 4.170 0.001 0.000 0.240 262 I C 2.356 178.147 176.117 -0.543 0.000 1.078 262 I CA 1.170 62.158 61.300 -0.519 0.000 1.343 262 I CB -0.238 37.551 38.000 -0.352 0.000 1.046 262 I HN -0.078 nan 8.210 nan 0.000 0.405 263 Q N 0.546 120.173 119.800 -0.288 0.000 2.135 263 Q HA -0.209 4.132 4.340 0.001 0.000 0.204 263 Q C 1.320 177.224 176.000 -0.159 0.000 0.981 263 Q CA 1.394 57.076 55.803 -0.202 0.000 0.856 263 Q CB -0.186 28.478 28.738 -0.123 0.000 0.902 263 Q HN 0.407 nan 8.270 nan 0.000 0.425 264 D N -0.391 119.931 120.400 -0.130 0.000 2.336 264 D HA -0.012 4.628 4.640 0.001 0.000 0.229 264 D C -0.227 176.065 176.300 -0.015 0.000 1.061 264 D CA 0.139 54.106 54.000 -0.054 0.000 0.875 264 D CB -0.234 40.553 40.800 -0.022 0.000 0.904 264 D HN 0.169 nan 8.370 nan 0.000 0.525 265 N N 0.928 119.574 118.700 -0.091 0.000 2.735 265 N HA -0.188 4.552 4.740 0.001 0.000 0.248 265 N C -0.793 174.930 175.510 0.355 0.000 1.083 265 N CA 0.476 53.621 53.050 0.158 0.000 0.703 265 N CB -0.525 38.092 38.487 0.217 0.000 1.005 265 N HN 0.018 nan 8.380 nan 0.000 0.550 266 K N -0.058 120.444 120.400 0.171 0.000 2.154 266 K HA 0.216 4.537 4.320 0.001 0.000 0.264 266 K C 0.299 176.756 176.600 -0.239 0.000 1.008 266 K CA -0.388 55.941 56.287 0.070 0.000 0.937 266 K CB 1.043 33.569 32.500 0.043 0.000 1.002 266 K HN 0.307 nan 8.250 nan 0.000 0.469 267 C N 3.136 122.251 119.300 -0.308 0.000 2.615 267 C HA 0.131 4.592 4.460 0.001 0.000 0.503 267 C C 0.947 175.878 174.990 -0.099 0.000 1.039 267 C CA -0.213 58.450 59.018 -0.591 0.000 1.226 267 C CB -1.995 25.706 27.740 -0.065 0.000 1.447 267 C HN 0.640 nan 8.230 nan 0.000 0.572 268 S N 2.155 117.769 115.700 -0.143 0.000 2.601 268 S HA 0.156 4.627 4.470 0.001 0.000 0.271 268 S C 0.718 175.258 174.600 -0.100 0.000 1.305 268 S CA -0.456 57.779 58.200 0.058 0.000 1.022 268 S CB 0.396 63.634 63.200 0.064 0.000 0.940 268 S HN 0.885 nan 8.310 nan 0.000 0.525 269 W N 4.432 125.512 121.300 -0.366 0.000 2.325 269 W HA -0.154 4.507 4.660 0.001 0.000 0.299 269 W C 1.500 177.755 176.519 -0.441 0.000 1.215 269 W CA 1.495 58.386 57.345 -0.756 0.000 1.244 269 W CB -0.404 28.706 29.460 -0.583 0.000 1.140 269 W HN 0.740 nan 8.180 nan 0.000 0.523 270 L N -0.516 120.629 121.223 -0.130 0.000 1.989 270 L HA -0.263 4.077 4.340 0.001 0.000 0.211 270 L C 2.458 178.931 176.870 -0.662 0.000 1.071 270 L CA 1.621 56.200 54.840 -0.435 0.000 0.749 270 L CB -1.593 40.288 42.059 -0.297 0.000 0.890 270 L HN -0.053 nan 8.230 nan 0.000 0.431 271 V N -0.611 119.082 119.914 -0.368 0.000 2.515 271 V HA -0.188 3.933 4.120 0.001 0.000 0.250 271 V C 2.322 178.239 176.094 -0.295 0.000 1.058 271 V CA 1.289 63.428 62.300 -0.267 0.000 1.064 271 V CB 0.343 31.952 31.823 -0.357 0.000 0.675 271 V HN 0.200 nan 8.190 nan 0.000 0.461 272 V N -0.290 119.392 119.914 -0.387 0.000 2.307 272 V HA -0.207 3.914 4.120 0.001 0.000 0.245 272 V C 2.599 178.445 176.094 -0.413 0.000 1.045 272 V CA 1.954 64.055 62.300 -0.332 0.000 1.024 272 V CB -0.663 30.918 31.823 -0.404 0.000 0.651 272 V HN 0.505 nan 8.190 nan 0.000 0.449 273 Q N -1.013 118.376 119.800 -0.685 0.000 2.124 273 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 273 Q C 2.421 178.185 176.000 -0.394 0.000 0.977 273 Q CA 1.907 57.306 55.803 -0.673 0.000 0.850 273 Q CB -1.130 26.950 28.738 -1.097 0.000 0.901 273 Q HN 0.727 nan 8.270 nan 0.000 0.429 274 C N 0.432 119.517 119.300 -0.358 0.000 2.436 274 C HA -0.104 4.356 4.460 0.001 0.000 0.277 274 C C 2.751 177.709 174.990 -0.054 0.000 1.241 274 C CA 0.536 59.465 59.018 -0.150 0.000 1.721 274 C CB -1.097 26.634 27.740 -0.016 0.000 2.043 274 C HN 0.484 nan 8.230 nan 0.000 0.472 275 L N 0.389 121.584 121.223 -0.047 0.000 2.187 275 L HA -0.193 4.147 4.340 0.001 0.000 0.213 275 L C 2.774 179.648 176.870 0.005 0.000 1.100 275 L CA 1.584 56.448 54.840 0.040 0.000 0.765 275 L CB -0.672 41.428 42.059 0.068 0.000 0.904 275 L HN 0.513 nan 8.230 nan 0.000 0.437 276 Q N -0.453 119.307 119.800 -0.066 0.000 2.389 276 Q HA -0.058 4.283 4.340 0.001 0.000 0.204 276 Q C 1.734 177.702 176.000 -0.054 0.000 0.944 276 Q CA 0.702 56.465 55.803 -0.067 0.000 0.908 276 Q CB 0.253 28.926 28.738 -0.109 0.000 1.002 276 Q HN 0.506 nan 8.270 nan 0.000 0.493 277 R N -0.484 119.985 120.500 -0.051 0.000 2.446 277 R HA 0.295 4.636 4.340 0.001 0.000 0.254 277 R C 0.184 176.486 176.300 0.003 0.000 0.918 277 R CA -0.006 56.075 56.100 -0.031 0.000 1.069 277 R CB 0.784 31.056 30.300 -0.047 0.000 1.194 277 R HN -0.048 nan 8.270 nan 0.000 0.534 278 A N 1.761 124.598 122.820 0.028 0.000 2.425 278 A HA 0.272 4.593 4.320 0.001 0.000 0.249 278 A C 0.591 178.211 177.584 0.060 0.000 1.084 278 A CA -0.151 51.925 52.037 0.066 0.000 0.781 278 A CB 0.228 19.301 19.000 0.121 0.000 1.019 278 A HN 0.275 nan 8.150 nan 0.000 0.490 279 T N 0.230 114.820 114.554 0.060 0.000 2.847 279 T HA 0.441 4.791 4.350 0.001 0.000 0.279 279 T C -1.918 172.822 174.700 0.068 0.000 0.984 279 T CA -1.411 60.714 62.100 0.042 0.000 0.988 279 T CB 0.674 69.562 68.868 0.034 0.000 1.040 279 T HN 0.311 nan 8.240 nan 0.000 0.528 280 P HA -0.130 nan 4.420 nan 0.000 0.217 280 P C 1.431 178.793 177.300 0.105 0.000 1.151 280 P CA 1.199 64.323 63.100 0.039 0.000 0.849 280 P CB 0.125 31.825 31.700 0.000 0.000 0.787 281 E N -0.362 119.884 120.200 0.076 0.000 2.028 281 E HA -0.212 4.139 4.350 0.001 0.000 0.190 281 E C 2.053 178.704 176.600 0.085 0.000 0.984 281 E CA 0.967 57.410 56.400 0.072 0.000 0.800 281 E CB -0.301 29.427 29.700 0.045 0.000 0.758 281 E HN 0.236 nan 8.360 nan 0.000 0.448 282 Q N -0.563 119.288 119.800 0.085 0.000 2.135 282 Q HA -0.229 4.111 4.340 0.001 0.000 0.204 282 Q C 1.997 178.052 176.000 0.092 0.000 0.981 282 Q CA 1.722 57.572 55.803 0.077 0.000 0.856 282 Q CB -0.347 28.438 28.738 0.078 0.000 0.902 282 Q HN 0.428 nan 8.270 nan 0.000 0.425 283 Y N 1.520 121.826 120.300 0.010 0.000 2.165 283 Y HA -0.343 4.207 4.550 0.001 0.000 0.286 283 Y C 2.447 178.351 175.900 0.006 0.000 1.155 283 Y CA 2.048 60.150 58.100 0.004 0.000 1.164 283 Y CB -0.046 38.411 38.460 -0.005 0.000 0.978 283 Y HN 0.062 nan 8.280 nan 0.000 0.513 284 Q N 0.587 120.449 119.800 0.103 0.000 2.119 284 Q HA -0.136 4.204 4.340 0.001 0.000 0.201 284 Q C 2.089 178.060 176.000 -0.049 0.000 0.972 284 Q CA 2.146 57.961 55.803 0.021 0.000 0.847 284 Q CB -0.477 28.312 28.738 0.084 0.000 0.903 284 Q HN 0.704 nan 8.270 nan 0.000 0.433 285 I N -0.350 120.206 120.570 -0.023 0.000 2.179 285 I HA -0.261 3.910 4.170 0.001 0.000 0.242 285 I C 2.029 178.116 176.117 -0.050 0.000 1.088 285 I CA 0.742 62.028 61.300 -0.025 0.000 1.357 285 I CB -0.355 37.642 38.000 -0.005 0.000 1.051 285 I HN 0.267 nan 8.210 nan 0.000 0.409 286 L N 1.330 122.503 121.223 -0.083 0.000 2.017 286 L HA -0.241 4.099 4.340 0.001 0.000 0.208 286 L C 2.517 179.327 176.870 -0.101 0.000 1.073 286 L CA 1.952 56.740 54.840 -0.086 0.000 0.745 286 L CB -0.714 41.265 42.059 -0.133 0.000 0.894 286 L HN 0.110 nan 8.230 nan 0.000 0.432 287 K N -0.432 119.822 120.400 -0.243 0.000 2.103 287 K HA -0.209 4.112 4.320 0.001 0.000 0.207 287 K C 1.702 178.263 176.600 -0.065 0.000 1.048 287 K CA 1.971 58.132 56.287 -0.209 0.000 0.930 287 K CB -0.118 32.188 32.500 -0.322 0.000 0.716 287 K HN 0.559 nan 8.250 nan 0.000 0.444 288 E N -0.521 119.650 120.200 -0.049 0.000 2.478 288 E HA -0.005 4.346 4.350 0.001 0.000 0.194 288 E C 0.886 177.484 176.600 -0.004 0.000 1.045 288 E CA 0.175 56.564 56.400 -0.018 0.000 0.868 288 E CB 0.288 29.977 29.700 -0.017 0.000 0.885 288 E HN 0.338 nan 8.360 nan 0.000 0.505 289 N N -0.450 118.256 118.700 0.010 0.000 2.166 289 N HA 0.001 4.741 4.740 0.001 0.000 0.213 289 N C -0.462 175.070 175.510 0.036 0.000 1.222 289 N CA -0.026 53.028 53.050 0.006 0.000 0.900 289 N CB 0.706 39.183 38.487 -0.017 0.000 1.055 289 N HN 0.062 nan 8.380 nan 0.000 0.515 290 Y N 1.144 121.415 120.300 -0.049 0.000 2.301 290 Y HA 0.380 4.931 4.550 0.001 0.000 0.328 290 Y C 1.522 177.427 175.900 0.008 0.000 1.242 290 Y CA 0.936 59.028 58.100 -0.014 0.000 1.323 290 Y CB 0.889 39.368 38.460 0.033 0.000 1.266 290 Y HN 0.293 nan 8.280 nan 0.000 0.527 291 G N 2.870 111.460 108.800 -0.351 0.000 2.179 291 G HA2 -0.268 3.692 3.960 0.001 0.000 0.257 291 G HA3 -0.268 3.692 3.960 0.001 0.000 0.257 291 G C -0.343 174.499 174.900 -0.096 0.000 1.010 291 G CA 0.363 45.370 45.100 -0.155 0.000 0.736 291 G HN 0.608 nan 8.290 nan 0.000 0.513 292 Q N -1.348 118.379 119.800 -0.123 0.000 2.413 292 Q HA 0.528 4.869 4.340 0.001 0.000 0.276 292 Q C 1.155 177.102 176.000 -0.089 0.000 1.099 292 Q CA -0.467 55.289 55.803 -0.077 0.000 0.814 292 Q CB 1.347 30.054 28.738 -0.051 0.000 1.379 292 Q HN 0.349 nan 8.270 nan 0.000 0.436 293 K N -0.244 120.119 120.400 -0.062 0.000 2.366 293 K HA 0.034 4.355 4.320 0.001 0.000 0.198 293 K C -0.407 176.159 176.600 -0.056 0.000 1.044 293 K CA 0.633 56.885 56.287 -0.058 0.000 0.973 293 K CB 0.219 32.695 32.500 -0.039 0.000 0.767 293 K HN 0.372 nan 8.250 nan 0.000 0.475 294 E N 1.462 121.630 120.200 -0.052 0.000 2.498 294 E HA 0.002 4.352 4.350 0.001 0.000 0.252 294 E C 0.808 177.374 176.600 -0.057 0.000 1.025 294 E CA 0.285 56.657 56.400 -0.047 0.000 0.938 294 E CB 1.025 30.702 29.700 -0.039 0.000 0.947 294 E HN 0.360 nan 8.360 nan 0.000 0.478 295 A N 4.663 127.452 122.820 -0.052 0.000 1.948 295 A HA -0.316 4.004 4.320 0.001 0.000 0.220 295 A C 1.813 179.363 177.584 -0.058 0.000 1.177 295 A CA 2.010 54.013 52.037 -0.057 0.000 0.636 295 A CB -0.500 18.471 19.000 -0.047 0.000 0.815 295 A HN 0.785 nan 8.150 nan 0.000 0.449 296 E N 0.174 120.346 120.200 -0.047 0.000 2.106 296 E HA -0.202 4.148 4.350 0.001 0.000 0.192 296 E C 1.831 178.400 176.600 -0.051 0.000 0.984 296 E CA 1.352 57.726 56.400 -0.043 0.000 0.806 296 E CB -0.300 29.381 29.700 -0.032 0.000 0.750 296 E HN 0.616 nan 8.360 nan 0.000 0.458 297 K N 0.852 121.219 120.400 -0.055 0.000 2.103 297 K HA -0.035 4.285 4.320 0.001 0.000 0.204 297 K C 2.246 178.794 176.600 -0.087 0.000 1.052 297 K CA 1.129 57.380 56.287 -0.060 0.000 0.945 297 K CB -0.017 32.451 32.500 -0.054 0.000 0.722 297 K HN -0.014 nan 8.250 nan 0.000 0.443 298 V N 1.617 121.469 119.914 -0.104 0.000 2.343 298 V HA -0.260 3.861 4.120 0.001 0.000 0.247 298 V C 2.367 178.374 176.094 -0.144 0.000 1.051 298 V CA 2.077 64.292 62.300 -0.141 0.000 1.036 298 V CB -0.683 31.056 31.823 -0.139 0.000 0.654 298 V HN 0.355 nan 8.190 nan 0.000 0.451 299 A N 0.200 122.955 122.820 -0.108 0.000 1.940 299 A HA -0.281 4.039 4.320 0.001 0.000 0.219 299 A C 2.289 179.816 177.584 -0.093 0.000 1.176 299 A CA 2.227 54.207 52.037 -0.094 0.000 0.631 299 A CB -0.536 18.427 19.000 -0.063 0.000 0.814 299 A HN 0.470 nan 8.150 nan 0.000 0.446 300 R N -0.138 120.310 120.500 -0.086 0.000 2.081 300 R HA -0.076 4.264 4.340 0.001 0.000 0.235 300 R C 1.833 178.062 176.300 -0.118 0.000 1.131 300 R CA 2.037 58.092 56.100 -0.075 0.000 0.960 300 R CB -1.059 29.207 30.300 -0.056 0.000 0.856 300 R HN 0.258 nan 8.270 nan 0.000 0.436 301 V N 1.150 120.958 119.914 -0.176 0.000 2.343 301 V HA -0.240 3.880 4.120 0.001 0.000 0.247 301 V C 2.406 178.172 176.094 -0.548 0.000 1.051 301 V CA 2.215 64.317 62.300 -0.329 0.000 1.036 301 V CB -0.566 31.075 31.823 -0.303 0.000 0.654 301 V HN 0.419 nan 8.190 nan 0.000 0.451 302 K N 0.221 120.389 120.400 -0.386 0.000 2.097 302 K HA -0.168 4.152 4.320 0.001 0.000 0.206 302 K C 2.160 178.745 176.600 -0.026 0.000 1.049 302 K CA 1.482 57.612 56.287 -0.261 0.000 0.933 302 K CB -0.290 32.095 32.500 -0.192 0.000 0.717 302 K HN 0.437 nan 8.250 nan 0.000 0.442 303 A N 1.186 123.984 122.820 -0.038 0.000 1.898 303 A HA -0.139 4.182 4.320 0.001 0.000 0.216 303 A C 2.010 179.633 177.584 0.064 0.000 1.181 303 A CA 1.223 53.280 52.037 0.033 0.000 0.620 303 A CB -0.545 18.458 19.000 0.006 0.000 0.819 303 A HN 0.386 nan 8.150 nan 0.000 0.442 304 L N -1.404 119.829 121.223 0.017 0.000 2.046 304 L HA -0.131 4.210 4.340 0.001 0.000 0.208 304 L C 2.257 179.266 176.870 0.232 0.000 1.077 304 L CA 1.846 56.733 54.840 0.078 0.000 0.747 304 L CB -0.806 41.270 42.059 0.030 0.000 0.896 304 L HN 0.454 nan 8.230 nan 0.000 0.432 305 Y N 0.599 120.975 120.300 0.127 0.000 2.181 305 Y HA -0.173 4.378 4.550 0.001 0.000 0.288 305 Y C 2.610 178.621 175.900 0.186 0.000 1.146 305 Y CA 1.347 59.560 58.100 0.188 0.000 1.164 305 Y CB -0.903 37.763 38.460 0.344 0.000 0.982 305 Y HN 0.413 nan 8.280 nan 0.000 0.515 306 E N -0.142 120.281 120.200 0.372 0.000 2.150 306 E HA -0.201 4.149 4.350 0.001 0.000 0.193 306 E C 2.046 178.724 176.600 0.130 0.000 0.985 306 E CA 0.945 57.473 56.400 0.214 0.000 0.814 306 E CB -0.099 29.727 29.700 0.210 0.000 0.752 306 E HN 0.540 nan 8.360 nan 0.000 0.466 307 E N 0.850 121.129 120.200 0.131 0.000 2.152 307 E HA -0.127 4.223 4.350 0.001 0.000 0.192 307 E C 1.525 178.173 176.600 0.079 0.000 0.983 307 E CA 0.510 56.962 56.400 0.088 0.000 0.818 307 E CB 0.153 29.899 29.700 0.078 0.000 0.758 307 E HN 0.218 nan 8.360 nan 0.000 0.467 308 L N 1.175 122.459 121.223 0.101 0.000 2.629 308 L HA 0.041 4.382 4.340 0.001 0.000 0.230 308 L C -0.284 176.613 176.870 0.046 0.000 1.151 308 L CA -0.082 54.798 54.840 0.067 0.000 0.924 308 L CB 0.082 42.182 42.059 0.069 0.000 1.137 308 L HN 0.054 nan 8.230 nan 0.000 0.457 309 D N -0.202 120.230 120.400 0.053 0.000 2.751 309 D HA -0.241 4.400 4.640 0.001 0.000 0.233 309 D C 1.320 177.635 176.300 0.026 0.000 1.149 309 D CA 0.597 54.614 54.000 0.030 0.000 0.682 309 D CB -1.176 39.637 40.800 0.023 0.000 1.068 309 D HN 0.362 nan 8.370 nan 0.000 0.429 310 L N -1.046 120.198 121.223 0.035 0.000 2.079 310 L HA -0.147 4.193 4.340 0.001 0.000 0.210 310 L C -0.376 176.558 176.870 0.107 0.000 1.081 310 L CA 1.532 56.402 54.840 0.050 0.000 0.752 310 L CB -1.394 40.689 42.059 0.039 0.000 0.896 310 L HN 0.155 nan 8.230 nan 0.000 0.433 311 P HA -0.148 nan 4.420 nan 0.000 0.216 311 P C 1.539 178.866 177.300 0.045 0.000 1.153 311 P CA 1.711 64.796 63.100 -0.025 0.000 0.848 311 P CB 0.040 31.595 31.700 -0.242 0.000 0.787 312 A N -0.759 122.077 122.820 0.028 0.000 1.969 312 A HA -0.124 4.197 4.320 0.001 0.000 0.218 312 A C 2.291 179.910 177.584 0.058 0.000 1.169 312 A CA 1.471 53.526 52.037 0.030 0.000 0.635 312 A CB -1.654 17.357 19.000 0.018 0.000 0.810 312 A HN 0.014 nan 8.150 nan 0.000 0.445 313 V N -1.109 118.871 119.914 0.110 0.000 2.343 313 V HA -0.234 3.886 4.120 0.001 0.000 0.247 313 V C 2.264 178.536 176.094 0.296 0.000 1.051 313 V CA 2.104 64.510 62.300 0.177 0.000 1.036 313 V CB -0.928 30.990 31.823 0.157 0.000 0.654 313 V HN 0.675 nan 8.190 nan 0.000 0.451 314 F N 0.472 120.538 119.950 0.193 0.000 2.134 314 F HA -0.165 4.362 4.527 0.001 0.000 0.299 314 F C 2.035 177.782 175.800 -0.089 0.000 1.097 314 F CA 1.626 59.608 58.000 -0.029 0.000 1.264 314 F CB -0.310 38.378 39.000 -0.520 0.000 1.001 314 F HN 0.027 nan 8.300 nan 0.000 0.479 315 L N -0.050 121.021 121.223 -0.254 0.000 2.083 315 L HA -0.222 4.118 4.340 0.001 0.000 0.209 315 L C 2.513 179.238 176.870 -0.242 0.000 1.083 315 L CA 1.612 56.274 54.840 -0.298 0.000 0.752 315 L CB -0.804 41.197 42.059 -0.097 0.000 0.899 315 L HN 0.262 nan 8.230 nan 0.000 0.433 316 Q N -0.233 119.497 119.800 -0.117 0.000 2.083 316 Q HA -0.250 4.090 4.340 0.001 0.000 0.198 316 Q C 2.097 178.044 176.000 -0.088 0.000 0.969 316 Q CA 1.723 57.483 55.803 -0.071 0.000 0.838 316 Q CB -0.556 28.183 28.738 0.003 0.000 0.900 316 Q HN 0.513 nan 8.270 nan 0.000 0.436 317 Y N 0.864 121.073 120.300 -0.150 0.000 2.224 317 Y HA -0.190 4.361 4.550 0.001 0.000 0.289 317 Y C 2.072 177.859 175.900 -0.189 0.000 1.146 317 Y CA 2.153 60.182 58.100 -0.118 0.000 1.182 317 Y CB -0.097 38.337 38.460 -0.045 0.000 0.983 317 Y HN 0.374 nan 8.280 nan 0.000 0.524 318 E N 0.187 120.115 120.200 -0.453 0.000 2.077 318 E HA -0.236 4.114 4.350 0.001 0.000 0.193 318 E C 1.875 178.275 176.600 -0.333 0.000 0.989 318 E CA 1.721 57.885 56.400 -0.394 0.000 0.800 318 E CB -0.123 29.310 29.700 -0.446 0.000 0.746 318 E HN 0.714 nan 8.360 nan 0.000 0.452 319 E N 0.416 120.445 120.200 -0.285 0.000 2.047 319 E HA -0.177 4.173 4.350 0.001 0.000 0.191 319 E C 1.911 178.385 176.600 -0.209 0.000 0.987 319 E CA 1.176 57.440 56.400 -0.227 0.000 0.799 319 E CB -0.077 29.517 29.700 -0.176 0.000 0.752 319 E HN 0.339 nan 8.360 nan 0.000 0.449 320 D N 0.616 120.876 120.400 -0.234 0.000 2.117 320 D HA -0.134 4.506 4.640 0.001 0.000 0.197 320 D C 2.063 178.204 176.300 -0.266 0.000 0.987 320 D CA 1.034 54.911 54.000 -0.205 0.000 0.829 320 D CB -0.354 40.347 40.800 -0.165 0.000 0.961 320 D HN 0.010 nan 8.370 nan 0.000 0.460 321 S N -0.475 114.939 115.700 -0.477 0.000 2.368 321 S HA -0.228 4.242 4.470 0.001 0.000 0.225 321 S C 2.065 176.466 174.600 -0.332 0.000 1.030 321 S CA 0.836 58.776 58.200 -0.434 0.000 0.999 321 S CB -0.485 62.313 63.200 -0.670 0.000 0.844 321 S HN 0.300 nan 8.310 nan 0.000 0.459 322 Y N 2.181 122.102 120.300 -0.632 0.000 2.097 322 Y HA -0.145 4.406 4.550 0.001 0.000 0.282 322 Y C 2.631 178.224 175.900 -0.512 0.000 1.152 322 Y CA 2.143 59.689 58.100 -0.924 0.000 1.136 322 Y CB -0.835 37.050 38.460 -0.957 0.000 0.975 322 Y HN 0.308 nan 8.280 nan 0.000 0.498 323 S N -1.052 114.499 115.700 -0.248 0.000 2.382 323 S HA -0.258 4.212 4.470 0.001 0.000 0.228 323 S C 1.756 176.225 174.600 -0.218 0.000 1.027 323 S CA 1.476 59.544 58.200 -0.219 0.000 0.991 323 S CB -0.651 62.491 63.200 -0.096 0.000 0.823 323 S HN 0.713 nan 8.310 nan 0.000 0.469 324 H N 1.773 120.689 119.070 -0.257 0.000 2.321 324 H HA 0.039 4.596 4.556 0.001 0.000 0.300 324 H C 1.869 177.064 175.328 -0.221 0.000 1.087 324 H CA 1.529 57.460 56.048 -0.195 0.000 1.319 324 H CB -0.325 29.347 29.762 -0.149 0.000 1.379 324 H HN 0.212 nan 8.280 nan 0.000 0.501 325 I N 0.079 120.426 120.570 -0.372 0.000 2.226 325 I HA -0.244 3.927 4.170 0.001 0.000 0.245 325 I C 2.090 177.942 176.117 -0.441 0.000 1.100 325 I CA 1.052 62.105 61.300 -0.412 0.000 1.374 325 I CB -0.885 36.914 38.000 -0.334 0.000 1.057 325 I HN 0.381 nan 8.210 nan 0.000 0.413 326 M N 0.590 119.873 119.600 -0.528 0.000 2.159 326 M HA -0.122 4.358 4.480 0.001 0.000 0.263 326 M C 2.517 178.626 176.300 -0.318 0.000 1.063 326 M CA 1.713 56.741 55.300 -0.453 0.000 1.110 326 M CB -1.471 30.806 32.600 -0.539 0.000 1.374 326 M HN 0.250 nan 8.290 nan 0.000 0.411 327 A N 0.300 122.938 122.820 -0.304 0.000 1.933 327 A HA -0.113 4.207 4.320 0.001 0.000 0.218 327 A C 2.310 179.745 177.584 -0.248 0.000 1.175 327 A CA 1.236 53.131 52.037 -0.238 0.000 0.628 327 A CB -0.879 18.005 19.000 -0.193 0.000 0.814 327 A HN 0.478 nan 8.150 nan 0.000 0.444 328 L N -0.710 120.327 121.223 -0.311 0.000 2.141 328 L HA -0.144 4.196 4.340 0.001 0.000 0.209 328 L C 2.407 179.171 176.870 -0.178 0.000 1.094 328 L CA 0.953 55.671 54.840 -0.204 0.000 0.763 328 L CB -0.461 41.434 42.059 -0.272 0.000 0.908 328 L HN 0.382 nan 8.230 nan 0.000 0.437 329 I N -0.287 120.125 120.570 -0.264 0.000 2.252 329 I HA -0.252 3.919 4.170 0.001 0.000 0.245 329 I C 2.435 178.440 176.117 -0.185 0.000 1.102 329 I CA 1.234 62.370 61.300 -0.274 0.000 1.385 329 I CB -0.247 37.615 38.000 -0.230 0.000 1.064 329 I HN 0.277 nan 8.210 nan 0.000 0.414 330 E N 0.365 120.460 120.200 -0.175 0.000 2.118 330 E HA -0.330 4.021 4.350 0.001 0.000 0.195 330 E C 2.091 178.586 176.600 -0.175 0.000 0.992 330 E CA 1.450 57.761 56.400 -0.147 0.000 0.804 330 E CB -0.203 29.413 29.700 -0.142 0.000 0.741 330 E HN 0.574 nan 8.360 nan 0.000 0.458 331 Q N -0.189 119.466 119.800 -0.242 0.000 2.137 331 Q HA -0.121 4.220 4.340 0.001 0.000 0.198 331 Q C 1.021 176.739 176.000 -0.469 0.000 0.960 331 Q CA 1.166 56.729 55.803 -0.401 0.000 0.847 331 Q CB 0.171 28.561 28.738 -0.579 0.000 0.915 331 Q HN 0.371 nan 8.270 nan 0.000 0.448 332 Y N -1.319 118.870 120.300 -0.185 0.000 2.445 332 Y HA 0.416 4.967 4.550 0.001 0.000 0.247 332 Y C 1.896 177.689 175.900 -0.179 0.000 1.129 332 Y CA -0.038 57.954 58.100 -0.180 0.000 1.251 332 Y CB 0.417 38.746 38.460 -0.218 0.000 1.176 332 Y HN 0.223 nan 8.280 nan 0.000 0.522 333 A N 1.486 124.268 122.820 -0.063 0.000 1.865 333 A HA -0.009 4.311 4.320 0.001 0.000 0.217 333 A C 1.707 179.367 177.584 0.126 0.000 1.191 333 A CA 0.999 53.066 52.037 0.051 0.000 0.623 333 A CB -1.186 17.868 19.000 0.089 0.000 0.826 333 A HN 0.288 nan 8.150 nan 0.000 0.444 334 A N 0.375 123.224 122.820 0.049 0.000 2.587 334 A HA 0.335 4.655 4.320 0.001 0.000 0.233 334 A C -0.760 176.852 177.584 0.046 0.000 1.049 334 A CA 0.063 52.121 52.037 0.035 0.000 0.754 334 A CB -0.173 18.826 19.000 -0.001 0.000 0.977 334 A HN 0.428 nan 8.150 nan 0.000 0.509 335 P HA 0.167 nan 4.420 nan 0.000 0.257 335 P C -0.396 176.914 177.300 0.016 0.000 1.325 335 P CA -0.083 63.027 63.100 0.017 0.000 0.850 335 P CB -0.021 31.682 31.700 0.005 0.000 1.324 336 L N 1.424 122.675 121.223 0.047 0.000 2.436 336 L HA 0.353 4.693 4.340 0.001 0.000 0.265 336 L C -2.043 174.849 176.870 0.038 0.000 1.168 336 L CA -1.906 52.949 54.840 0.025 0.000 0.815 336 L CB -0.674 41.409 42.059 0.041 0.000 1.109 336 L HN -0.183 nan 8.230 nan 0.000 0.462 337 P HA 0.096 nan 4.420 nan 0.000 0.267 337 P C -2.033 175.284 177.300 0.028 0.000 1.209 337 P CA -0.851 62.241 63.100 -0.014 0.000 0.763 337 P CB 0.277 31.943 31.700 -0.057 0.000 0.816 338 P HA -0.239 nan 4.420 nan 0.000 0.217 338 P C 1.267 178.630 177.300 0.104 0.000 1.148 338 P CA 1.592 64.775 63.100 0.138 0.000 0.828 338 P CB -0.195 31.546 31.700 0.068 0.000 0.783 339 A N -0.579 122.260 122.820 0.032 0.000 1.948 339 A HA -0.211 4.109 4.320 0.001 0.000 0.220 339 A C 2.298 179.876 177.584 -0.009 0.000 1.177 339 A CA 1.908 53.955 52.037 0.017 0.000 0.636 339 A CB -1.777 17.221 19.000 -0.004 0.000 0.815 339 A HN 0.054 nan 8.150 nan 0.000 0.449 340 V N -1.304 118.545 119.914 -0.109 0.000 2.282 340 V HA -0.292 3.828 4.120 0.001 0.000 0.249 340 V C 2.308 178.253 176.094 -0.248 0.000 1.057 340 V CA 2.384 64.526 62.300 -0.263 0.000 1.032 340 V CB -0.977 30.531 31.823 -0.525 0.000 0.645 340 V HN 0.597 nan 8.190 nan 0.000 0.447 341 F N -0.667 119.292 119.950 0.016 0.000 2.234 341 F HA 0.051 4.579 4.527 0.001 0.000 0.296 341 F C 2.095 177.914 175.800 0.031 0.000 1.089 341 F CA 0.888 58.902 58.000 0.022 0.000 1.343 341 F CB -0.690 38.302 39.000 -0.014 0.000 1.040 341 F HN 0.019 nan 8.300 nan 0.000 0.498 342 L N -0.282 121.051 121.223 0.183 0.000 2.046 342 L HA -0.139 4.201 4.340 0.001 0.000 0.208 342 L C 2.772 179.719 176.870 0.128 0.000 1.077 342 L CA 1.480 56.389 54.840 0.115 0.000 0.747 342 L CB -1.440 40.665 42.059 0.077 0.000 0.896 342 L HN 0.271 nan 8.230 nan 0.000 0.432 343 G N 0.103 108.984 108.800 0.135 0.000 2.418 343 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 343 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 343 G C 1.573 176.575 174.900 0.170 0.000 1.158 343 G CA 0.723 45.934 45.100 0.184 0.000 0.771 343 G HN 0.198 nan 8.290 nan 0.000 0.545 344 L N 1.397 122.740 121.223 0.200 0.000 2.046 344 L HA 0.148 4.488 4.340 0.001 0.000 0.208 344 L C 3.079 180.059 176.870 0.182 0.000 1.077 344 L CA 2.143 57.089 54.840 0.177 0.000 0.747 344 L CB -0.778 41.426 42.059 0.241 0.000 0.896 344 L HN 0.238 nan 8.230 nan 0.000 0.432 345 A N -0.505 122.449 122.820 0.223 0.000 1.902 345 A HA -0.261 4.060 4.320 0.001 0.000 0.217 345 A C 2.544 180.331 177.584 0.339 0.000 1.181 345 A CA 1.795 54.019 52.037 0.312 0.000 0.623 345 A CB -0.698 18.414 19.000 0.188 0.000 0.818 345 A HN 0.503 nan 8.150 nan 0.000 0.443 346 R N -0.757 119.865 120.500 0.203 0.000 2.152 346 R HA -0.120 4.220 4.340 0.001 0.000 0.232 346 R C 1.636 177.992 176.300 0.094 0.000 1.117 346 R CA 1.315 57.506 56.100 0.152 0.000 0.981 346 R CB -0.064 30.291 30.300 0.092 0.000 0.870 346 R HN 0.229 nan 8.270 nan 0.000 0.451 347 K N 0.683 121.094 120.400 0.018 0.000 2.167 347 K HA -0.056 4.265 4.320 0.001 0.000 0.203 347 K C 1.965 178.613 176.600 0.080 0.000 1.052 347 K CA 1.118 57.362 56.287 -0.071 0.000 0.956 347 K CB 0.056 32.344 32.500 -0.353 0.000 0.735 347 K HN 0.458 nan 8.250 nan 0.000 0.451 348 I N -3.670 117.018 120.570 0.196 0.000 3.462 348 I HA 0.066 4.236 4.170 0.001 0.000 0.290 348 I C -0.007 176.213 176.117 0.171 0.000 1.236 348 I CA -0.006 61.457 61.300 0.271 0.000 1.418 348 I CB 0.015 38.265 38.000 0.416 0.000 1.102 348 I HN -0.208 nan 8.210 nan 0.000 0.441 349 Y N 3.765 124.196 120.300 0.218 0.000 2.676 349 Y HA 0.428 4.978 4.550 0.001 0.000 0.338 349 Y C 0.632 176.560 175.900 0.047 0.000 1.057 349 Y CA -0.358 57.810 58.100 0.114 0.000 1.314 349 Y CB -0.076 38.375 38.460 -0.014 0.000 1.164 349 Y HN 0.140 nan 8.280 nan 0.000 0.509 350 K N 0.000 120.503 120.400 0.171 0.000 2.780 350 K HA 0.000 4.320 4.320 0.001 0.000 0.191 350 K CA 0.000 56.349 56.287 0.104 0.000 0.838 350 K CB 0.000 32.536 32.500 0.059 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543