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 3a11_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVVKEVLEIA EKIKNMEIRG AGKIARSAAY ALQLQAEKSK ATNVDEFWKE DATA SEQUENCE MKQAAKILFE TRPTAVSLPN ALRYVMHRGK IAYSSGADLE QLRFVIINAA DATA SEQUENCE KEFIHNSEKA LERIGEFGAK RIEDGDVIMT HCHSKAAISV MKTAWEQGKD DATA SEQUENCE IKVIVTETRP KWQGKITAKE LASYGIPVIY VVDSAARHYM KMTDKVVMGA DATA SEQUENCE DSITVNGAVI NKIGTALIAL TAKEHRVWTM IAAETYKFHP ETMLGXXXXI DATA SEQUENCE EMRDPTEVIP EDELKTWPKN IEVWNPAFDV TPPEYVDVII TERGIIPPYA DATA SEQUENCE AIDILREEFG WALKYTEPWE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.568 177.584 -0.026 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 V N 0.187 120.082 119.914 -0.031 0.000 2.715 3 V HA 0.757 4.877 4.120 -0.001 0.000 0.310 3 V C 0.051 176.126 176.094 -0.032 0.000 1.054 3 V CA -0.390 61.885 62.300 -0.041 0.000 0.928 3 V CB 1.827 33.617 31.823 -0.055 0.000 1.007 3 V HN 0.833 nan 8.190 nan 0.000 0.437 4 V N 6.838 126.731 119.914 -0.035 0.000 2.775 4 V HA 0.278 4.398 4.120 -0.001 0.000 0.299 4 V C 1.403 177.475 176.094 -0.038 0.000 1.062 4 V CA 0.636 62.917 62.300 -0.031 0.000 1.063 4 V CB 1.457 33.261 31.823 -0.032 0.000 0.994 4 V HN 1.094 nan 8.190 nan 0.000 0.483 5 K N 3.410 123.792 120.400 -0.029 0.000 2.211 5 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 5 K C 1.219 177.797 176.600 -0.036 0.000 1.047 5 K CA 1.817 58.088 56.287 -0.028 0.000 0.935 5 K CB -0.144 32.345 32.500 -0.018 0.000 0.728 5 K HN 0.678 nan 8.250 nan 0.000 0.452 6 E N 1.123 121.294 120.200 -0.048 0.000 2.267 6 E HA -0.116 4.233 4.350 -0.001 0.000 0.197 6 E C 2.038 178.586 176.600 -0.087 0.000 0.998 6 E CA 0.948 57.306 56.400 -0.071 0.000 0.830 6 E CB -0.284 29.355 29.700 -0.103 0.000 0.751 6 E HN 0.293 nan 8.360 nan 0.000 0.491 7 V N 0.667 120.533 119.914 -0.080 0.000 2.278 7 V HA -0.180 3.939 4.120 -0.001 0.000 0.238 7 V C 2.186 178.244 176.094 -0.060 0.000 1.039 7 V CA 0.969 63.218 62.300 -0.083 0.000 1.017 7 V CB -0.547 31.223 31.823 -0.089 0.000 0.657 7 V HN 0.128 nan 8.190 nan 0.000 0.462 8 L N 0.398 121.591 121.223 -0.050 0.000 2.351 8 L HA -0.182 4.158 4.340 -0.001 0.000 0.220 8 L C 2.274 179.128 176.870 -0.027 0.000 1.127 8 L CA 1.580 56.397 54.840 -0.038 0.000 0.786 8 L CB -1.017 41.022 42.059 -0.033 0.000 0.914 8 L HN 0.382 nan 8.230 nan 0.000 0.443 9 E N 0.375 120.561 120.200 -0.025 0.000 2.051 9 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 9 E C 2.138 178.738 176.600 -0.000 0.000 0.991 9 E CA 1.485 57.880 56.400 -0.010 0.000 0.799 9 E CB -0.084 29.612 29.700 -0.007 0.000 0.748 9 E HN 0.507 nan 8.360 nan 0.000 0.449 10 I N -0.182 120.387 120.570 -0.003 0.000 2.339 10 I HA -0.096 4.074 4.170 -0.001 0.000 0.245 10 I C 2.409 178.522 176.117 -0.007 0.000 1.096 10 I CA 0.714 62.019 61.300 0.008 0.000 1.408 10 I CB -0.516 37.495 38.000 0.018 0.000 1.092 10 I HN 0.127 nan 8.210 nan 0.000 0.423 11 A N 1.003 123.809 122.820 -0.024 0.000 1.940 11 A HA -0.295 4.025 4.320 -0.001 0.000 0.221 11 A C 2.202 179.774 177.584 -0.022 0.000 1.190 11 A CA 2.166 54.184 52.037 -0.030 0.000 0.647 11 A CB -0.751 18.224 19.000 -0.042 0.000 0.821 11 A HN 0.500 nan 8.150 nan 0.000 0.457 12 E N -0.386 119.804 120.200 -0.016 0.000 2.023 12 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 12 E C 2.123 178.719 176.600 -0.007 0.000 1.003 12 E CA 1.564 57.957 56.400 -0.012 0.000 0.809 12 E CB -0.240 29.455 29.700 -0.009 0.000 0.755 12 E HN 0.629 nan 8.360 nan 0.000 0.449 13 K N 0.437 120.837 120.400 -0.001 0.000 2.103 13 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 13 K C 2.187 178.789 176.600 0.003 0.000 1.048 13 K CA 1.093 57.382 56.287 0.004 0.000 0.930 13 K CB -0.176 32.331 32.500 0.011 0.000 0.716 13 K HN 0.182 nan 8.250 nan 0.000 0.444 14 I N 1.075 121.645 120.570 -0.001 0.000 2.163 14 I HA -0.256 3.914 4.170 -0.001 0.000 0.240 14 I C 2.541 178.654 176.117 -0.007 0.000 1.081 14 I CA 1.142 62.441 61.300 -0.003 0.000 1.353 14 I CB -0.207 37.787 38.000 -0.010 0.000 1.054 14 I HN 0.128 nan 8.210 nan 0.000 0.407 15 K N 0.867 121.258 120.400 -0.014 0.000 2.280 15 K HA -0.134 4.185 4.320 -0.001 0.000 0.202 15 K C 1.194 177.788 176.600 -0.011 0.000 1.047 15 K CA 1.184 57.461 56.287 -0.018 0.000 0.942 15 K CB 0.074 32.560 32.500 -0.023 0.000 0.739 15 K HN 0.329 nan 8.250 nan 0.000 0.457 16 N N 0.024 118.720 118.700 -0.007 0.000 2.230 16 N HA 0.035 4.775 4.740 -0.001 0.000 0.202 16 N C -0.097 175.413 175.510 0.001 0.000 1.119 16 N CA 0.218 53.266 53.050 -0.004 0.000 0.851 16 N CB 0.765 39.250 38.487 -0.003 0.000 0.990 16 N HN 0.039 nan 8.380 nan 0.000 0.497 17 M N -0.329 119.273 119.600 0.003 0.000 2.939 17 M HA -0.216 4.264 4.480 -0.001 0.000 0.194 17 M C 0.997 177.304 176.300 0.011 0.000 0.617 17 M CA 0.606 55.912 55.300 0.009 0.000 0.734 17 M CB -1.525 31.081 32.600 0.009 0.000 2.637 17 M HN 0.160 nan 8.290 nan 0.000 0.316 18 E N -0.301 119.905 120.200 0.009 0.000 2.077 18 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 18 E C 0.330 176.939 176.600 0.015 0.000 0.989 18 E CA 0.876 57.283 56.400 0.011 0.000 0.800 18 E CB 0.135 29.841 29.700 0.010 0.000 0.746 18 E HN 0.419 nan 8.360 nan 0.000 0.452 19 I N 1.938 122.518 120.570 0.015 0.000 2.287 19 I HA 0.207 4.377 4.170 -0.001 0.000 0.290 19 I C 0.055 176.185 176.117 0.022 0.000 1.069 19 I CA 0.173 61.484 61.300 0.019 0.000 1.237 19 I CB 0.492 38.504 38.000 0.019 0.000 1.418 19 I HN -0.024 nan 8.210 nan 0.000 0.481 20 R N 3.988 124.505 120.500 0.027 0.000 2.670 20 R HA 0.753 5.092 4.340 -0.001 0.000 0.289 20 R C -0.567 175.759 176.300 0.043 0.000 0.965 20 R CA -0.526 55.594 56.100 0.034 0.000 0.899 20 R CB 2.171 32.491 30.300 0.033 0.000 1.173 20 R HN 0.813 nan 8.270 nan 0.000 0.456 21 G N 1.304 110.135 108.800 0.052 0.000 2.634 21 G HA2 0.150 4.109 3.960 -0.001 0.000 0.568 21 G HA3 0.150 4.109 3.960 -0.001 0.000 0.568 21 G C 0.132 175.079 174.900 0.079 0.000 1.495 21 G CA -0.280 44.859 45.100 0.064 0.000 0.903 21 G HN 0.759 nan 8.290 nan 0.000 0.646 22 A N 0.853 123.732 122.820 0.100 0.000 1.892 22 A HA 0.174 4.494 4.320 -0.001 0.000 0.218 22 A C 2.724 180.436 177.584 0.212 0.000 1.188 22 A CA 3.050 55.177 52.037 0.151 0.000 0.631 22 A CB -0.838 18.253 19.000 0.152 0.000 0.822 22 A HN 2.233 nan 8.150 nan 0.000 0.447 23 G N -0.606 108.315 108.800 0.201 0.000 2.404 23 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.214 23 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.214 23 G C 1.675 176.607 174.900 0.055 0.000 1.189 23 G CA 0.993 46.197 45.100 0.174 0.000 0.789 23 G HN 0.569 nan 8.290 nan 0.000 0.533 24 K N 0.100 120.531 120.400 0.052 0.000 2.009 24 K HA -0.019 4.301 4.320 -0.001 0.000 0.210 24 K C 2.453 179.067 176.600 0.024 0.000 1.049 24 K CA 1.240 57.544 56.287 0.029 0.000 0.929 24 K CB -0.338 32.180 32.500 0.029 0.000 0.714 24 K HN 0.316 nan 8.250 nan 0.000 0.440 25 I N 1.145 121.733 120.570 0.030 0.000 2.208 25 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 25 I C 2.556 178.672 176.117 -0.002 0.000 1.097 25 I CA 1.276 62.587 61.300 0.019 0.000 1.363 25 I CB -0.467 37.550 38.000 0.027 0.000 1.051 25 I HN 0.187 nan 8.210 nan 0.000 0.413 26 A N 0.661 123.474 122.820 -0.011 0.000 1.930 26 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 26 A C 2.421 180.001 177.584 -0.006 0.000 1.175 26 A CA 1.266 53.273 52.037 -0.051 0.000 0.627 26 A CB -0.466 18.442 19.000 -0.154 0.000 0.815 26 A HN 0.308 nan 8.150 nan 0.000 0.443 27 R N -0.391 120.137 120.500 0.047 0.000 2.066 27 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 27 R C 2.532 178.871 176.300 0.065 0.000 1.131 27 R CA 1.515 57.670 56.100 0.091 0.000 0.955 27 R CB -0.400 29.927 30.300 0.045 0.000 0.851 27 R HN 0.498 nan 8.270 nan 0.000 0.432 28 S N 0.933 116.662 115.700 0.048 0.000 2.370 28 S HA -0.166 4.304 4.470 -0.001 0.000 0.226 28 S C 2.095 176.734 174.600 0.065 0.000 1.033 28 S CA 1.301 59.556 58.200 0.093 0.000 1.011 28 S CB -0.225 63.011 63.200 0.061 0.000 0.852 28 S HN 0.475 nan 8.310 nan 0.000 0.457 29 A N 1.516 124.326 122.820 -0.016 0.000 1.940 29 A HA 0.021 4.341 4.320 -0.001 0.000 0.219 29 A C 2.328 179.844 177.584 -0.113 0.000 1.176 29 A CA 1.849 53.836 52.037 -0.083 0.000 0.631 29 A CB -1.034 17.890 19.000 -0.126 0.000 0.814 29 A HN 0.530 nan 8.150 nan 0.000 0.446 30 A N -1.581 121.163 122.820 -0.126 0.000 1.872 30 A HA -0.034 4.286 4.320 -0.001 0.000 0.214 30 A C 2.135 179.737 177.584 0.031 0.000 1.187 30 A CA 1.568 53.525 52.037 -0.133 0.000 0.614 30 A CB -0.903 17.980 19.000 -0.194 0.000 0.826 30 A HN 0.649 nan 8.150 nan 0.000 0.442 31 Y N 1.033 121.306 120.300 -0.046 0.000 2.114 31 Y HA -0.242 4.307 4.550 -0.001 0.000 0.282 31 Y C 2.701 178.584 175.900 -0.028 0.000 1.165 31 Y CA 1.219 59.309 58.100 -0.017 0.000 1.148 31 Y CB -0.911 37.545 38.460 -0.006 0.000 0.972 31 Y HN 0.330 nan 8.280 nan 0.000 0.504 32 A N 0.375 123.156 122.820 -0.065 0.000 1.859 32 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 32 A C 2.332 179.823 177.584 -0.156 0.000 1.198 32 A CA 2.166 54.106 52.037 -0.162 0.000 0.629 32 A CB -1.388 17.552 19.000 -0.100 0.000 0.830 32 A HN 0.528 nan 8.150 nan 0.000 0.446 33 L N -0.566 120.588 121.223 -0.116 0.000 2.447 33 L HA -0.216 4.123 4.340 -0.001 0.000 0.225 33 L C 2.709 179.549 176.870 -0.051 0.000 1.148 33 L CA 1.418 56.200 54.840 -0.097 0.000 0.808 33 L CB -0.387 41.614 42.059 -0.097 0.000 0.928 33 L HN 0.661 nan 8.230 nan 0.000 0.448 34 Q N 0.270 120.031 119.800 -0.064 0.000 2.134 34 Q HA -0.087 4.253 4.340 -0.001 0.000 0.195 34 Q C 2.388 178.345 176.000 -0.071 0.000 0.958 34 Q CA 0.622 56.407 55.803 -0.029 0.000 0.840 34 Q CB 0.132 28.881 28.738 0.018 0.000 0.918 34 Q HN 0.479 nan 8.270 nan 0.000 0.467 35 L N 0.893 121.997 121.223 -0.198 0.000 1.989 35 L HA -0.237 4.102 4.340 -0.001 0.000 0.211 35 L C 2.583 179.408 176.870 -0.075 0.000 1.071 35 L CA 1.560 56.288 54.840 -0.187 0.000 0.749 35 L CB -0.568 41.305 42.059 -0.310 0.000 0.890 35 L HN 0.327 nan 8.230 nan 0.000 0.431 36 Q N 0.184 119.943 119.800 -0.069 0.000 2.449 36 Q HA -0.167 4.173 4.340 -0.001 0.000 0.214 36 Q C 1.622 177.676 176.000 0.090 0.000 0.986 36 Q CA 1.545 57.340 55.803 -0.014 0.000 0.893 36 Q CB -0.046 28.659 28.738 -0.054 0.000 0.940 36 Q HN 0.489 nan 8.270 nan 0.000 0.477 37 A N -1.112 121.771 122.820 0.106 0.000 2.288 37 A HA 0.175 4.494 4.320 -0.001 0.000 0.216 37 A C 1.321 178.984 177.584 0.133 0.000 1.199 37 A CA 0.097 52.279 52.037 0.241 0.000 0.891 37 A CB 0.274 19.421 19.000 0.244 0.000 0.923 37 A HN 0.362 nan 8.150 nan 0.000 0.500 38 E N -0.465 119.768 120.200 0.057 0.000 2.526 38 E HA 0.139 4.489 4.350 -0.001 0.000 0.208 38 E C -0.527 176.083 176.600 0.018 0.000 0.997 38 E CA 0.169 56.584 56.400 0.025 0.000 0.961 38 E CB 0.382 30.084 29.700 0.003 0.000 1.030 38 E HN 0.354 nan 8.360 nan 0.000 0.483 39 K N 0.943 121.358 120.400 0.025 0.000 3.262 39 K HA 0.155 4.474 4.320 -0.001 0.000 0.166 39 K C -1.124 175.498 176.600 0.036 0.000 1.091 39 K CA -0.182 56.116 56.287 0.018 0.000 0.798 39 K CB 1.427 33.924 32.500 -0.004 0.000 0.953 39 K HN -0.056 nan 8.250 nan 0.000 0.588 40 S N 0.159 115.898 115.700 0.064 0.000 2.538 40 S HA 0.375 4.845 4.470 -0.001 0.000 0.288 40 S C -0.450 174.194 174.600 0.075 0.000 1.108 40 S CA -1.088 57.168 58.200 0.093 0.000 0.971 40 S CB 1.333 64.650 63.200 0.196 0.000 1.041 40 S HN 0.363 nan 8.310 nan 0.000 0.483 41 K N 1.460 121.901 120.400 0.067 0.000 2.403 41 K HA 0.610 4.929 4.320 -0.001 0.000 0.235 41 K C -0.256 176.386 176.600 0.071 0.000 1.142 41 K CA -0.564 55.753 56.287 0.051 0.000 1.114 41 K CB 0.422 32.944 32.500 0.036 0.000 1.777 41 K HN 0.611 nan 8.250 nan 0.000 0.424 42 A N 1.819 124.693 122.820 0.090 0.000 2.276 42 A HA 0.324 4.643 4.320 -0.001 0.000 0.316 42 A C 0.869 178.495 177.584 0.070 0.000 1.229 42 A CA -0.672 51.439 52.037 0.123 0.000 0.851 42 A CB 1.083 20.240 19.000 0.262 0.000 1.165 42 A HN 0.517 nan 8.150 nan 0.000 0.513 43 T N 2.122 116.721 114.554 0.074 0.000 2.564 43 T HA -0.095 4.254 4.350 -0.001 0.000 0.259 43 T C 1.140 175.869 174.700 0.049 0.000 1.087 43 T CA 1.855 63.986 62.100 0.051 0.000 1.184 43 T CB -0.278 68.622 68.868 0.054 0.000 0.864 43 T HN 0.920 nan 8.240 nan 0.000 0.403 44 N N -0.101 118.649 118.700 0.084 0.000 3.002 44 N HA 0.218 4.958 4.740 -0.001 0.000 0.331 44 N C 0.971 176.582 175.510 0.169 0.000 1.384 44 N CA -0.567 52.535 53.050 0.087 0.000 0.780 44 N CB 1.280 39.814 38.487 0.078 0.000 1.492 44 N HN 0.030 nan 8.380 nan 0.000 0.608 45 V N 0.333 120.358 119.914 0.184 0.000 2.568 45 V HA -0.219 3.900 4.120 -0.001 0.000 0.253 45 V C 1.052 177.431 176.094 0.475 0.000 1.072 45 V CA 2.121 64.625 62.300 0.340 0.000 1.084 45 V CB -0.825 31.154 31.823 0.258 0.000 0.676 45 V HN 0.534 nan 8.190 nan 0.000 0.469 46 D N -0.269 120.343 120.400 0.353 0.000 2.103 46 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 46 D C 2.131 178.598 176.300 0.278 0.000 0.978 46 D CA 1.629 55.844 54.000 0.358 0.000 0.829 46 D CB -0.250 40.692 40.800 0.238 0.000 0.981 46 D HN 0.644 nan 8.370 nan 0.000 0.464 47 E N -0.880 119.457 120.200 0.228 0.000 2.347 47 E HA -0.133 4.217 4.350 -0.001 0.000 0.196 47 E C 1.633 178.367 176.600 0.224 0.000 1.008 47 E CA 0.171 56.676 56.400 0.175 0.000 0.852 47 E CB 0.005 29.788 29.700 0.139 0.000 0.783 47 E HN 0.156 nan 8.360 nan 0.000 0.505 48 F N 0.460 120.492 119.950 0.137 0.000 2.094 48 F HA -0.077 4.449 4.527 -0.001 0.000 0.291 48 F C 2.011 177.931 175.800 0.200 0.000 1.109 48 F CA 1.373 59.460 58.000 0.146 0.000 1.221 48 F CB -0.873 38.221 39.000 0.158 0.000 1.014 48 F HN 0.137 nan 8.300 nan 0.000 0.473 49 W N 1.455 122.618 121.300 -0.228 0.000 2.304 49 W HA -0.356 4.304 4.660 -0.001 0.000 0.328 49 W C 2.288 178.586 176.519 -0.368 0.000 1.242 49 W CA 1.607 58.669 57.345 -0.472 0.000 1.243 49 W CB -0.450 28.617 29.460 -0.655 0.000 1.170 49 W HN -0.034 nan 8.180 nan 0.000 0.460 50 K N 1.284 121.530 120.400 -0.256 0.000 2.442 50 K HA -0.243 4.076 4.320 -0.001 0.000 0.199 50 K C 1.780 178.211 176.600 -0.280 0.000 1.044 50 K CA 1.767 57.847 56.287 -0.346 0.000 0.941 50 K CB -0.562 31.849 32.500 -0.148 0.000 0.759 50 K HN 0.337 nan 8.250 nan 0.000 0.472 51 E N -0.890 119.174 120.200 -0.226 0.000 2.216 51 E HA -0.060 4.289 4.350 -0.001 0.000 0.192 51 E C 1.440 177.890 176.600 -0.251 0.000 0.988 51 E CA 0.669 56.966 56.400 -0.172 0.000 0.834 51 E CB 0.109 29.767 29.700 -0.069 0.000 0.772 51 E HN 0.363 nan 8.360 nan 0.000 0.479 52 M N -0.310 119.053 119.600 -0.396 0.000 2.466 52 M HA 0.042 4.522 4.480 -0.001 0.000 0.265 52 M C 1.904 177.922 176.300 -0.470 0.000 1.122 52 M CA 0.429 55.490 55.300 -0.398 0.000 1.157 52 M CB 0.214 32.581 32.600 -0.387 0.000 1.352 52 M HN -0.097 nan 8.290 nan 0.000 0.464 53 K N 0.627 120.640 120.400 -0.645 0.000 2.286 53 K HA -0.192 4.128 4.320 -0.001 0.000 0.203 53 K C 1.853 178.282 176.600 -0.284 0.000 1.045 53 K CA 1.236 57.211 56.287 -0.521 0.000 0.935 53 K CB -0.051 32.101 32.500 -0.580 0.000 0.737 53 K HN 0.504 nan 8.250 nan 0.000 0.460 54 Q N -0.350 119.296 119.800 -0.257 0.000 2.123 54 Q HA -0.003 4.336 4.340 -0.001 0.000 0.196 54 Q C 2.225 178.115 176.000 -0.184 0.000 0.958 54 Q CA 0.928 56.631 55.803 -0.168 0.000 0.841 54 Q CB -0.023 28.635 28.738 -0.133 0.000 0.915 54 Q HN 0.300 nan 8.270 nan 0.000 0.455 55 A N 1.331 124.022 122.820 -0.215 0.000 1.940 55 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 55 A C 2.254 179.673 177.584 -0.275 0.000 1.176 55 A CA 1.728 53.642 52.037 -0.205 0.000 0.631 55 A CB -0.669 18.216 19.000 -0.192 0.000 0.814 55 A HN 0.384 nan 8.150 nan 0.000 0.446 56 A N -0.407 122.174 122.820 -0.398 0.000 1.872 56 A HA -0.093 4.227 4.320 -0.001 0.000 0.214 56 A C 2.128 179.256 177.584 -0.760 0.000 1.187 56 A CA 1.800 53.432 52.037 -0.675 0.000 0.614 56 A CB -0.412 18.062 19.000 -0.876 0.000 0.826 56 A HN 0.519 nan 8.150 nan 0.000 0.442 57 K N -0.274 119.818 120.400 -0.513 0.000 2.148 57 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 57 K C 1.751 178.347 176.600 -0.007 0.000 1.050 57 K CA 1.123 57.346 56.287 -0.107 0.000 0.942 57 K CB -0.286 32.279 32.500 0.108 0.000 0.724 57 K HN 0.520 nan 8.250 nan 0.000 0.446 58 I N 1.107 121.620 120.570 -0.095 0.000 2.090 58 I HA -0.338 3.831 4.170 -0.001 0.000 0.236 58 I C 2.140 178.220 176.117 -0.062 0.000 1.064 58 I CA 1.357 62.617 61.300 -0.065 0.000 1.324 58 I CB -0.307 37.641 38.000 -0.087 0.000 1.044 58 I HN 0.162 nan 8.210 nan 0.000 0.399 59 L N -0.352 120.808 121.223 -0.105 0.000 2.079 59 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 59 L C 2.569 179.415 176.870 -0.040 0.000 1.081 59 L CA 1.201 55.986 54.840 -0.092 0.000 0.752 59 L CB -0.749 41.226 42.059 -0.139 0.000 0.896 59 L HN 0.217 nan 8.230 nan 0.000 0.433 60 F N 1.285 121.101 119.950 -0.224 0.000 2.171 60 F HA -0.193 4.334 4.527 -0.000 0.000 0.300 60 F C 2.220 178.017 175.800 -0.006 0.000 1.090 60 F CA 1.575 59.504 58.000 -0.119 0.000 1.293 60 F CB -0.162 38.782 39.000 -0.092 0.000 1.013 60 F HN 0.103 nan 8.300 nan 0.000 0.486 61 E N -0.863 119.275 120.200 -0.103 0.000 2.489 61 E HA -0.047 4.303 4.350 -0.001 0.000 0.193 61 E C 1.954 178.477 176.600 -0.128 0.000 1.057 61 E CA 0.797 57.090 56.400 -0.178 0.000 0.866 61 E CB -0.107 29.558 29.700 -0.059 0.000 0.916 61 E HN 0.512 nan 8.360 nan 0.000 0.500 62 T N -0.788 113.707 114.554 -0.098 0.000 2.821 62 T HA -0.048 4.301 4.350 -0.001 0.000 0.267 62 T C 1.299 175.954 174.700 -0.074 0.000 1.046 62 T CA 0.545 62.603 62.100 -0.070 0.000 1.139 62 T CB 0.095 68.932 68.868 -0.051 0.000 0.871 62 T HN -0.049 nan 8.240 nan 0.000 0.454 63 R N 0.822 121.263 120.500 -0.098 0.000 3.033 63 R HA 0.249 4.588 4.340 -0.001 0.000 0.236 63 R C -2.658 173.572 176.300 -0.116 0.000 1.774 63 R CA -1.167 54.884 56.100 -0.081 0.000 1.401 63 R CB 1.497 31.775 30.300 -0.036 0.000 1.539 63 R HN 0.168 nan 8.270 nan 0.000 0.618 64 P HA -0.225 nan 4.420 nan 0.000 0.218 64 P C 1.432 178.692 177.300 -0.066 0.000 1.146 64 P CA 1.386 64.335 63.100 -0.251 0.000 0.813 64 P CB 0.353 31.897 31.700 -0.261 0.000 0.778 65 T N -1.058 113.477 114.554 -0.033 0.000 2.652 65 T HA -0.083 4.267 4.350 -0.001 0.000 0.267 65 T C 0.955 175.691 174.700 0.060 0.000 1.039 65 T CA 0.888 63.002 62.100 0.025 0.000 1.153 65 T CB -1.030 67.850 68.868 0.020 0.000 0.863 65 T HN 0.080 nan 8.240 nan 0.000 0.428 66 A N 0.182 123.022 122.820 0.035 0.000 2.615 66 A HA 0.255 4.574 4.320 -0.001 0.000 0.230 66 A C 1.501 179.114 177.584 0.048 0.000 1.062 66 A CA 0.474 52.535 52.037 0.041 0.000 0.758 66 A CB 0.168 19.182 19.000 0.023 0.000 0.995 66 A HN 0.376 nan 8.150 nan 0.000 0.511 67 V N 1.439 121.360 119.914 0.012 0.000 2.806 67 V HA -0.067 4.053 4.120 -0.001 0.000 0.239 67 V C 2.475 178.513 176.094 -0.094 0.000 1.113 67 V CA 1.624 63.859 62.300 -0.108 0.000 1.137 67 V CB -0.408 31.326 31.823 -0.147 0.000 0.865 67 V HN 1.138 nan 8.190 nan 0.000 0.482 68 S N 0.455 116.171 115.700 0.025 0.000 2.555 68 S HA -0.025 4.445 4.470 -0.001 0.000 0.230 68 S C 1.932 176.549 174.600 0.028 0.000 0.978 68 S CA 0.602 58.872 58.200 0.116 0.000 0.934 68 S CB -0.251 63.110 63.200 0.269 0.000 0.766 68 S HN 0.348 nan 8.310 nan 0.000 0.533 69 L N 3.001 124.232 121.223 0.013 0.000 1.973 69 L HA 0.091 4.431 4.340 -0.001 0.000 0.208 69 L C -0.771 176.105 176.870 0.010 0.000 1.073 69 L CA 2.086 56.927 54.840 0.003 0.000 0.746 69 L CB -1.926 40.148 42.059 0.025 0.000 0.891 69 L HN 0.227 nan 8.230 nan 0.000 0.433 70 P HA -0.102 nan 4.420 nan 0.000 0.226 70 P C 0.946 178.279 177.300 0.054 0.000 1.153 70 P CA 1.024 64.252 63.100 0.214 0.000 0.777 70 P CB -0.129 31.863 31.700 0.486 0.000 0.794 71 N N 0.395 119.016 118.700 -0.131 0.000 2.216 71 N HA -0.043 4.697 4.740 -0.001 0.000 0.183 71 N C 1.938 177.354 175.510 -0.158 0.000 1.017 71 N CA 1.284 54.072 53.050 -0.437 0.000 0.861 71 N CB -0.704 37.321 38.487 -0.771 0.000 0.986 71 N HN 0.089 nan 8.380 nan 0.000 0.428 72 A N 1.115 123.823 122.820 -0.186 0.000 1.877 72 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 72 A C 2.101 179.498 177.584 -0.312 0.000 1.186 72 A CA 1.063 52.745 52.037 -0.591 0.000 0.620 72 A CB -0.594 18.010 19.000 -0.661 0.000 0.822 72 A HN 0.101 nan 8.150 nan 0.000 0.443 73 L N -0.317 120.787 121.223 -0.198 0.000 1.994 73 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 73 L C 2.578 179.514 176.870 0.110 0.000 1.071 73 L CA 1.950 56.680 54.840 -0.183 0.000 0.745 73 L CB -1.052 40.684 42.059 -0.538 0.000 0.892 73 L HN 0.334 nan 8.230 nan 0.000 0.431 74 R N -2.075 118.606 120.500 0.302 0.000 2.127 74 R HA -0.240 4.100 4.340 -0.001 0.000 0.238 74 R C 2.221 178.811 176.300 0.484 0.000 1.134 74 R CA 1.472 57.866 56.100 0.491 0.000 0.975 74 R CB -0.571 29.988 30.300 0.433 0.000 0.865 74 R HN 0.305 nan 8.270 nan 0.000 0.447 75 Y N 1.168 121.696 120.300 0.380 0.000 2.070 75 Y HA -0.301 4.249 4.550 -0.000 0.000 0.279 75 Y C 2.302 178.376 175.900 0.289 0.000 1.134 75 Y CA 1.958 60.308 58.100 0.415 0.000 1.113 75 Y CB -0.449 38.253 38.460 0.404 0.000 0.981 75 Y HN -0.085 nan 8.280 nan 0.000 0.487 76 V N -1.874 118.236 119.914 0.327 0.000 2.244 76 V HA -0.282 3.838 4.120 -0.001 0.000 0.244 76 V C 2.179 178.397 176.094 0.207 0.000 1.042 76 V CA 2.038 64.472 62.300 0.224 0.000 1.006 76 V CB -1.041 30.885 31.823 0.171 0.000 0.641 76 V HN 0.408 nan 8.190 nan 0.000 0.446 77 M N 0.575 120.337 119.600 0.270 0.000 2.192 77 M HA -0.226 4.254 4.480 -0.001 0.000 0.259 77 M C 2.227 178.766 176.300 0.398 0.000 1.071 77 M CA 2.645 58.197 55.300 0.420 0.000 1.082 77 M CB -1.768 31.097 32.600 0.442 0.000 1.373 77 M HN 0.794 nan 8.290 nan 0.000 0.408 78 H N 0.462 119.670 119.070 0.230 0.000 2.326 78 H HA 0.008 4.564 4.556 -0.001 0.000 0.301 78 H C 1.944 177.312 175.328 0.066 0.000 1.081 78 H CA 1.838 57.983 56.048 0.162 0.000 1.334 78 H CB 0.017 29.867 29.762 0.147 0.000 1.385 78 H HN 0.286 nan 8.280 nan 0.000 0.504 79 R N -0.457 119.995 120.500 -0.080 0.000 2.285 79 R HA 0.008 4.348 4.340 -0.001 0.000 0.213 79 R C 2.209 178.433 176.300 -0.127 0.000 1.068 79 R CA 0.704 56.709 56.100 -0.158 0.000 1.004 79 R CB 0.023 30.274 30.300 -0.082 0.000 0.873 79 R HN 0.470 nan 8.270 nan 0.000 0.467 80 G N 0.844 109.581 108.800 -0.105 0.000 2.447 80 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.211 80 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.211 80 G C 1.274 175.864 174.900 -0.516 0.000 1.184 80 G CA -0.044 44.889 45.100 -0.278 0.000 0.813 80 G HN 0.158 nan 8.290 nan 0.000 0.540 81 K N 0.156 120.332 120.400 -0.373 0.000 2.280 81 K HA 0.104 4.424 4.320 -0.001 0.000 0.202 81 K C 2.195 178.718 176.600 -0.130 0.000 1.047 81 K CA 0.637 56.787 56.287 -0.229 0.000 0.942 81 K CB -0.172 32.429 32.500 0.168 0.000 0.739 81 K HN 0.379 nan 8.250 nan 0.000 0.457 82 I N 0.052 120.501 120.570 -0.200 0.000 2.202 82 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 82 I C 2.044 178.085 176.117 -0.127 0.000 1.091 82 I CA 1.411 62.603 61.300 -0.180 0.000 1.368 82 I CB -0.164 37.670 38.000 -0.277 0.000 1.058 82 I HN 0.221 nan 8.210 nan 0.000 0.410 83 A N 0.070 122.811 122.820 -0.132 0.000 1.872 83 A HA -0.272 4.048 4.320 -0.001 0.000 0.214 83 A C 2.245 179.767 177.584 -0.104 0.000 1.187 83 A CA 1.587 53.566 52.037 -0.096 0.000 0.614 83 A CB -1.315 17.646 19.000 -0.065 0.000 0.826 83 A HN 0.645 nan 8.150 nan 0.000 0.442 84 Y N 1.614 121.735 120.300 -0.299 0.000 2.014 84 Y HA -0.308 4.241 4.550 -0.001 0.000 0.272 84 Y C 2.743 178.524 175.900 -0.198 0.000 1.164 84 Y CA 2.156 60.056 58.100 -0.333 0.000 1.114 84 Y CB -0.711 37.319 38.460 -0.715 0.000 0.961 84 Y HN 0.298 nan 8.280 nan 0.000 0.489 85 S N -0.234 115.381 115.700 -0.141 0.000 2.365 85 S HA -0.246 4.224 4.470 -0.001 0.000 0.225 85 S C 2.031 176.524 174.600 -0.178 0.000 1.039 85 S CA 1.635 59.743 58.200 -0.155 0.000 1.033 85 S CB -0.690 62.500 63.200 -0.017 0.000 0.887 85 S HN 0.563 nan 8.310 nan 0.000 0.447 86 S N 0.369 115.989 115.700 -0.134 0.000 2.500 86 S HA 0.268 4.738 4.470 -0.001 0.000 0.239 86 S C 0.971 175.491 174.600 -0.134 0.000 0.989 86 S CA 0.559 58.693 58.200 -0.110 0.000 0.951 86 S CB -0.515 62.634 63.200 -0.085 0.000 0.759 86 S HN 0.889 nan 8.310 nan 0.000 0.523 87 G N 0.373 109.054 108.800 -0.199 0.000 3.338 87 G HA2 0.403 4.363 3.960 -0.001 0.000 0.686 87 G HA3 0.403 4.363 3.960 -0.001 0.000 0.686 87 G C -0.690 174.125 174.900 -0.141 0.000 1.053 87 G CA -0.645 44.335 45.100 -0.199 0.000 0.852 87 G HN 0.926 nan 8.290 nan 0.000 0.545 88 A N 2.628 125.369 122.820 -0.132 0.000 2.597 88 A HA 0.861 5.181 4.320 -0.001 0.000 0.292 88 A C -0.110 177.463 177.584 -0.018 0.000 1.057 88 A CA 0.253 52.255 52.037 -0.059 0.000 0.674 88 A CB 1.195 20.178 19.000 -0.029 0.000 1.278 88 A HN 1.528 nan 8.150 nan 0.000 0.416 89 D N 0.284 120.679 120.400 -0.008 0.000 2.511 89 D HA 0.346 4.986 4.640 -0.001 0.000 0.283 89 D C 1.222 177.522 176.300 0.001 0.000 1.198 89 D CA -0.318 53.685 54.000 0.004 0.000 1.097 89 D CB 0.158 40.945 40.800 -0.021 0.000 1.160 89 D HN 0.444 nan 8.370 nan 0.000 0.589 90 L N 0.284 121.471 121.223 -0.061 0.000 1.961 90 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 90 L C 2.063 178.789 176.870 -0.240 0.000 1.075 90 L CA 1.891 56.597 54.840 -0.224 0.000 0.749 90 L CB -1.168 40.763 42.059 -0.213 0.000 0.890 90 L HN 0.307 nan 8.230 nan 0.000 0.433 91 E N -0.863 119.257 120.200 -0.134 0.000 2.510 91 E HA -0.185 4.165 4.350 -0.001 0.000 0.202 91 E C 1.786 178.387 176.600 0.002 0.000 1.072 91 E CA 0.440 56.803 56.400 -0.060 0.000 0.883 91 E CB -0.006 29.673 29.700 -0.035 0.000 0.818 91 E HN 0.489 nan 8.360 nan 0.000 0.548 92 Q N -0.688 119.106 119.800 -0.011 0.000 2.287 92 Q HA 0.090 4.429 4.340 -0.001 0.000 0.201 92 Q C 1.671 177.723 176.000 0.087 0.000 0.946 92 Q CA 0.581 56.388 55.803 0.007 0.000 0.868 92 Q CB -0.116 28.609 28.738 -0.023 0.000 0.967 92 Q HN 0.357 nan 8.270 nan 0.000 0.516 93 L N 0.189 121.474 121.223 0.103 0.000 2.127 93 L HA 0.202 4.542 4.340 -0.001 0.000 0.203 93 L C 2.267 179.321 176.870 0.307 0.000 1.080 93 L CA 1.457 56.417 54.840 0.199 0.000 0.768 93 L CB -0.442 41.793 42.059 0.293 0.000 0.924 93 L HN 0.151 nan 8.230 nan 0.000 0.444 94 R N -1.529 119.063 120.500 0.153 0.000 2.211 94 R HA -0.239 4.100 4.340 -0.001 0.000 0.240 94 R C 2.089 178.496 176.300 0.179 0.000 1.144 94 R CA 1.838 57.990 56.100 0.088 0.000 0.992 94 R CB -0.362 29.707 30.300 -0.385 0.000 0.869 94 R HN 0.450 nan 8.270 nan 0.000 0.462 95 F N -0.301 119.675 119.950 0.043 0.000 2.104 95 F HA -0.082 4.444 4.527 -0.001 0.000 0.288 95 F C 1.892 177.735 175.800 0.072 0.000 1.107 95 F CA 1.137 59.164 58.000 0.045 0.000 1.208 95 F CB -0.539 38.471 39.000 0.016 0.000 1.033 95 F HN -0.255 nan 8.300 nan 0.000 0.478 96 V N 1.448 121.616 119.914 0.424 0.000 2.527 96 V HA -0.339 3.781 4.120 -0.001 0.000 0.255 96 V C 2.376 178.546 176.094 0.127 0.000 1.081 96 V CA 1.368 63.828 62.300 0.267 0.000 1.092 96 V CB -0.855 31.080 31.823 0.186 0.000 0.673 96 V HN 0.353 nan 8.190 nan 0.000 0.470 97 I N -0.280 120.375 120.570 0.143 0.000 2.094 97 I HA -0.167 4.003 4.170 -0.001 0.000 0.234 97 I C 2.376 178.543 176.117 0.084 0.000 1.063 97 I CA 1.752 63.137 61.300 0.142 0.000 1.328 97 I CB -1.062 37.078 38.000 0.233 0.000 1.058 97 I HN 0.220 nan 8.210 nan 0.000 0.400 98 I N 1.109 121.700 120.570 0.036 0.000 2.194 98 I HA -0.375 3.794 4.170 -0.001 0.000 0.246 98 I C 2.376 178.447 176.117 -0.076 0.000 1.093 98 I CA 1.880 63.165 61.300 -0.025 0.000 1.355 98 I CB -0.641 37.309 38.000 -0.083 0.000 1.046 98 I HN 0.368 nan 8.210 nan 0.000 0.413 99 N N 1.200 119.776 118.700 -0.208 0.000 2.025 99 N HA -0.204 4.536 4.740 -0.001 0.000 0.194 99 N C 1.850 177.383 175.510 0.039 0.000 1.044 99 N CA 2.135 55.074 53.050 -0.186 0.000 0.851 99 N CB -0.220 38.102 38.487 -0.275 0.000 1.036 99 N HN 0.336 nan 8.380 nan 0.000 0.422 100 A N 0.320 123.212 122.820 0.119 0.000 1.883 100 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 100 A C 2.391 180.178 177.584 0.339 0.000 1.186 100 A CA 2.235 54.442 52.037 0.284 0.000 0.624 100 A CB -1.464 17.691 19.000 0.257 0.000 0.822 100 A HN 0.495 nan 8.150 nan 0.000 0.444 101 A N -0.676 122.276 122.820 0.221 0.000 1.908 101 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 101 A C 2.180 179.880 177.584 0.195 0.000 1.181 101 A CA 2.136 54.283 52.037 0.183 0.000 0.627 101 A CB -0.409 18.658 19.000 0.112 0.000 0.818 101 A HN 0.358 nan 8.150 nan 0.000 0.445 102 K N 0.063 120.553 120.400 0.149 0.000 2.057 102 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 102 K C 1.866 178.561 176.600 0.158 0.000 1.050 102 K CA 1.658 58.023 56.287 0.130 0.000 0.935 102 K CB -0.339 32.199 32.500 0.063 0.000 0.715 102 K HN 0.706 nan 8.250 nan 0.000 0.439 103 E N -0.404 119.901 120.200 0.176 0.000 2.023 103 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 103 E C 1.957 178.640 176.600 0.138 0.000 1.003 103 E CA 1.397 57.905 56.400 0.181 0.000 0.809 103 E CB -0.375 29.464 29.700 0.231 0.000 0.755 103 E HN 0.220 nan 8.360 nan 0.000 0.449 104 F N 1.885 121.787 119.950 -0.079 0.000 2.065 104 F HA -0.263 4.264 4.527 -0.001 0.000 0.298 104 F C 2.138 177.859 175.800 -0.132 0.000 1.112 104 F CA 1.579 59.403 58.000 -0.293 0.000 1.212 104 F CB -0.329 38.413 39.000 -0.431 0.000 0.975 104 F HN -0.079 nan 8.300 nan 0.000 0.476 105 I N -0.506 120.244 120.570 0.300 0.000 2.151 105 I HA -0.396 3.774 4.170 -0.001 0.000 0.243 105 I C 2.500 178.646 176.117 0.049 0.000 1.080 105 I CA 2.045 63.454 61.300 0.182 0.000 1.339 105 I CB -0.794 37.308 38.000 0.169 0.000 1.039 105 I HN 0.277 nan 8.210 nan 0.000 0.409 106 H N 1.045 120.110 119.070 -0.009 0.000 2.326 106 H HA -0.188 4.368 4.556 -0.001 0.000 0.301 106 H C 1.999 177.290 175.328 -0.062 0.000 1.081 106 H CA 2.199 58.231 56.048 -0.025 0.000 1.334 106 H CB -0.268 29.492 29.762 -0.002 0.000 1.385 106 H HN 0.225 nan 8.280 nan 0.000 0.504 107 N N -0.423 118.198 118.700 -0.131 0.000 2.192 107 N HA -0.193 4.546 4.740 -0.001 0.000 0.188 107 N C 2.056 177.423 175.510 -0.237 0.000 1.013 107 N CA 1.536 54.464 53.050 -0.204 0.000 0.863 107 N CB -0.415 37.946 38.487 -0.211 0.000 0.990 107 N HN 0.321 nan 8.380 nan 0.000 0.430 108 S N -0.178 115.349 115.700 -0.289 0.000 2.357 108 S HA -0.042 4.428 4.470 -0.001 0.000 0.221 108 S C 1.569 176.109 174.600 -0.100 0.000 1.031 108 S CA 0.981 59.070 58.200 -0.184 0.000 0.982 108 S CB -0.383 62.625 63.200 -0.320 0.000 0.853 108 S HN 0.424 nan 8.310 nan 0.000 0.458 109 E N 0.332 120.450 120.200 -0.137 0.000 2.209 109 E HA -0.097 4.252 4.350 -0.001 0.000 0.196 109 E C 1.331 177.849 176.600 -0.138 0.000 0.993 109 E CA 0.838 57.171 56.400 -0.112 0.000 0.819 109 E CB 0.058 29.697 29.700 -0.102 0.000 0.745 109 E HN 0.310 nan 8.360 nan 0.000 0.477 110 K N -0.246 120.022 120.400 -0.220 0.000 2.372 110 K HA 0.234 4.554 4.320 -0.001 0.000 0.200 110 K C 1.362 177.901 176.600 -0.102 0.000 1.022 110 K CA 0.248 56.425 56.287 -0.183 0.000 1.125 110 K CB 0.773 33.103 32.500 -0.283 0.000 0.855 110 K HN 0.031 nan 8.250 nan 0.000 0.524 111 A N 1.678 124.456 122.820 -0.069 0.000 1.841 111 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 111 A C 2.139 179.714 177.584 -0.016 0.000 1.199 111 A CA 1.267 53.289 52.037 -0.025 0.000 0.621 111 A CB -0.706 18.305 19.000 0.019 0.000 0.835 111 A HN 0.221 nan 8.150 nan 0.000 0.445 112 L N -0.674 120.539 121.223 -0.016 0.000 2.079 112 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 112 L C 2.689 179.545 176.870 -0.024 0.000 1.081 112 L CA 1.886 56.716 54.840 -0.017 0.000 0.752 112 L CB -0.556 41.495 42.059 -0.013 0.000 0.896 112 L HN 0.677 nan 8.230 nan 0.000 0.433 113 E N 0.624 120.802 120.200 -0.037 0.000 2.031 113 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 113 E C 2.371 178.933 176.600 -0.063 0.000 0.994 113 E CA 1.231 57.601 56.400 -0.051 0.000 0.800 113 E CB 0.052 29.717 29.700 -0.058 0.000 0.752 113 E HN 0.373 nan 8.360 nan 0.000 0.447 114 R N 0.134 120.599 120.500 -0.058 0.000 2.096 114 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 114 R C 2.551 178.855 176.300 0.007 0.000 1.127 114 R CA 1.324 57.376 56.100 -0.080 0.000 0.968 114 R CB -0.283 30.014 30.300 -0.006 0.000 0.861 114 R HN 0.326 nan 8.270 nan 0.000 0.440 115 I N 0.089 120.708 120.570 0.082 0.000 2.226 115 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 115 I C 2.499 178.671 176.117 0.091 0.000 1.100 115 I CA 1.499 62.884 61.300 0.142 0.000 1.374 115 I CB -0.610 37.428 38.000 0.063 0.000 1.057 115 I HN 0.334 nan 8.210 nan 0.000 0.413 116 G N 0.042 108.852 108.800 0.017 0.000 2.442 116 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.219 116 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.219 116 G C 1.496 176.385 174.900 -0.018 0.000 1.141 116 G CA 0.811 45.910 45.100 -0.003 0.000 0.763 116 G HN 0.446 nan 8.290 nan 0.000 0.554 117 E N -0.301 119.846 120.200 -0.089 0.000 2.012 117 E HA -0.157 4.193 4.350 -0.001 0.000 0.197 117 E C 2.194 178.706 176.600 -0.146 0.000 1.007 117 E CA 1.070 57.356 56.400 -0.191 0.000 0.816 117 E CB -0.252 29.216 29.700 -0.385 0.000 0.762 117 E HN 0.383 nan 8.360 nan 0.000 0.451 118 F N 0.555 120.506 119.950 0.002 0.000 2.126 118 F HA -0.082 4.444 4.527 -0.000 0.000 0.299 118 F C 2.442 178.258 175.800 0.027 0.000 1.096 118 F CA 1.414 59.421 58.000 0.012 0.000 1.255 118 F CB -1.126 37.879 39.000 0.009 0.000 0.997 118 F HN 0.199 nan 8.300 nan 0.000 0.479 119 G N -0.572 108.358 108.800 0.217 0.000 2.418 119 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 119 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 119 G C 1.915 176.883 174.900 0.113 0.000 1.158 119 G CA 0.892 46.082 45.100 0.149 0.000 0.771 119 G HN 0.480 nan 8.290 nan 0.000 0.545 120 A N 0.909 123.773 122.820 0.074 0.000 1.940 120 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 120 A C 2.263 179.878 177.584 0.051 0.000 1.176 120 A CA 1.962 54.030 52.037 0.051 0.000 0.631 120 A CB -0.374 18.637 19.000 0.018 0.000 0.814 120 A HN 0.400 nan 8.150 nan 0.000 0.446 121 K N -0.967 119.468 120.400 0.059 0.000 2.281 121 K HA -0.077 4.243 4.320 -0.001 0.000 0.203 121 K C 1.202 177.833 176.600 0.051 0.000 1.046 121 K CA 0.805 57.124 56.287 0.052 0.000 0.938 121 K CB -0.035 32.512 32.500 0.078 0.000 0.737 121 K HN 0.183 nan 8.250 nan 0.000 0.458 122 R N 0.539 121.088 120.500 0.081 0.000 2.388 122 R HA 0.182 4.521 4.340 -0.001 0.000 0.247 122 R C -0.056 176.282 176.300 0.063 0.000 0.931 122 R CA 0.128 56.271 56.100 0.071 0.000 1.082 122 R CB 0.303 30.708 30.300 0.176 0.000 1.135 122 R HN 0.061 nan 8.270 nan 0.000 0.525 123 I N 1.452 122.056 120.570 0.056 0.000 2.378 123 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 123 I C 0.186 176.322 176.117 0.032 0.000 0.992 123 I CA -0.866 60.469 61.300 0.057 0.000 1.154 123 I CB 1.716 39.760 38.000 0.073 0.000 1.315 123 I HN -0.073 nan 8.210 nan 0.000 0.448 124 E N 2.825 123.040 120.200 0.025 0.000 2.222 124 E HA 0.267 4.617 4.350 -0.001 0.000 0.267 124 E C -0.966 175.648 176.600 0.023 0.000 0.963 124 E CA -0.886 55.520 56.400 0.011 0.000 0.837 124 E CB 1.627 31.323 29.700 -0.006 0.000 1.183 124 E HN 0.441 nan 8.360 nan 0.000 0.403 125 D N -0.010 120.396 120.400 0.010 0.000 2.493 125 D HA 0.153 4.793 4.640 -0.001 0.000 0.240 125 D C 0.947 177.261 176.300 0.024 0.000 1.142 125 D CA 2.035 56.042 54.000 0.012 0.000 0.872 125 D CB 0.320 41.114 40.800 -0.009 0.000 1.173 125 D HN 0.609 nan 8.370 nan 0.000 0.467 126 G N 3.006 111.832 108.800 0.043 0.000 2.199 126 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 126 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 126 G C 0.041 174.973 174.900 0.052 0.000 0.982 126 G CA 0.067 45.195 45.100 0.046 0.000 0.632 126 G HN 0.640 nan 8.290 nan 0.000 0.529 127 D N 0.679 121.113 120.400 0.058 0.000 2.450 127 D HA 0.405 5.044 4.640 -0.001 0.000 0.247 127 D C 0.580 176.920 176.300 0.066 0.000 1.162 127 D CA 0.220 54.256 54.000 0.060 0.000 0.879 127 D CB 1.538 42.377 40.800 0.065 0.000 1.163 127 D HN 0.150 nan 8.370 nan 0.000 0.472 128 V N 4.733 124.679 119.914 0.054 0.000 2.407 128 V HA 0.335 4.455 4.120 -0.001 0.000 0.278 128 V C 0.525 176.647 176.094 0.047 0.000 1.037 128 V CA -0.511 61.815 62.300 0.044 0.000 0.900 128 V CB 1.005 32.846 31.823 0.029 0.000 0.983 128 V HN 0.329 nan 8.190 nan 0.000 0.459 129 I N 5.560 126.156 120.570 0.044 0.000 2.465 129 I HA 0.500 4.670 4.170 -0.001 0.000 0.291 129 I C -0.209 175.929 176.117 0.035 0.000 1.014 129 I CA -0.390 60.938 61.300 0.048 0.000 1.093 129 I CB 1.845 39.878 38.000 0.056 0.000 1.267 129 I HN 0.542 nan 8.210 nan 0.000 0.431 130 M N 5.551 125.173 119.600 0.036 0.000 2.300 130 M HA 0.499 4.979 4.480 -0.001 0.000 0.348 130 M C -0.608 175.716 176.300 0.040 0.000 1.151 130 M CA 0.163 55.481 55.300 0.031 0.000 1.046 130 M CB 1.751 34.365 32.600 0.024 0.000 1.647 130 M HN 0.715 nan 8.290 nan 0.000 0.451 131 T N 1.499 116.085 114.554 0.052 0.000 2.804 131 T HA 0.570 4.919 4.350 -0.001 0.000 0.290 131 T C -1.997 172.790 174.700 0.145 0.000 1.099 131 T CA -0.376 61.771 62.100 0.078 0.000 1.011 131 T CB 1.334 70.241 68.868 0.064 0.000 1.291 131 T HN 0.838 nan 8.240 nan 0.000 0.523 132 H N -0.682 118.395 119.070 0.012 0.000 3.012 132 H HA 0.592 5.148 4.556 -0.001 0.000 0.367 132 H C 0.297 175.647 175.328 0.037 0.000 1.211 132 H CA 0.296 56.353 56.048 0.015 0.000 1.139 132 H CB 1.213 30.981 29.762 0.010 0.000 1.838 132 H HN 1.038 nan 8.280 nan 0.000 0.550 133 C N 2.245 121.321 119.300 -0.374 0.000 0.168 133 C HA -0.274 4.186 4.460 -0.001 0.000 0.017 133 C C -0.201 174.808 174.990 0.032 0.000 0.171 133 C CA 1.610 60.510 59.018 -0.198 0.000 0.499 133 C CB -1.543 26.117 27.740 -0.134 0.000 3.212 133 C HN 1.118 nan 8.230 nan 0.000 1.118 134 H N 0.642 119.696 119.070 -0.027 0.000 2.716 134 H HA 0.589 5.144 4.556 -0.001 0.000 0.260 134 H C -0.392 174.950 175.328 0.022 0.000 1.280 134 H CA 0.825 56.881 56.048 0.012 0.000 1.506 134 H CB 0.671 30.448 29.762 0.025 0.000 1.514 134 H HN 0.799 nan 8.280 nan 0.000 0.502 135 S N 3.510 119.055 115.700 -0.259 0.000 2.442 135 S HA 0.233 4.703 4.470 -0.001 0.000 0.297 135 S C 0.950 175.379 174.600 -0.286 0.000 1.131 135 S CA -0.695 57.370 58.200 -0.226 0.000 1.092 135 S CB 0.741 63.884 63.200 -0.095 0.000 0.998 135 S HN 0.793 nan 8.310 nan 0.000 0.478 136 K N 3.405 123.654 120.400 -0.252 0.000 2.097 136 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 136 K C 2.283 178.829 176.600 -0.089 0.000 1.050 136 K CA 1.366 57.557 56.287 -0.160 0.000 0.938 136 K CB -0.301 32.151 32.500 -0.079 0.000 0.718 136 K HN 0.709 nan 8.250 nan 0.000 0.442 137 A N 1.763 124.538 122.820 -0.075 0.000 1.865 137 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 137 A C 2.423 179.984 177.584 -0.038 0.000 1.191 137 A CA 2.060 54.067 52.037 -0.049 0.000 0.623 137 A CB -0.866 18.103 19.000 -0.052 0.000 0.826 137 A HN 0.335 nan 8.150 nan 0.000 0.444 138 A N -0.195 122.598 122.820 -0.045 0.000 1.877 138 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 138 A C 2.134 179.705 177.584 -0.021 0.000 1.186 138 A CA 1.565 53.588 52.037 -0.023 0.000 0.620 138 A CB -0.649 18.340 19.000 -0.018 0.000 0.822 138 A HN 0.510 nan 8.150 nan 0.000 0.443 139 I N -0.568 119.977 120.570 -0.042 0.000 2.286 139 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 139 I C 2.799 178.886 176.117 -0.050 0.000 1.115 139 I CA 1.416 62.700 61.300 -0.027 0.000 1.392 139 I CB -0.277 37.718 38.000 -0.009 0.000 1.065 139 I HN 0.428 nan 8.210 nan 0.000 0.418 140 S N 0.604 116.272 115.700 -0.053 0.000 2.370 140 S HA -0.149 4.321 4.470 -0.001 0.000 0.226 140 S C 2.117 176.690 174.600 -0.045 0.000 1.033 140 S CA 1.428 59.590 58.200 -0.062 0.000 1.011 140 S CB -0.244 62.930 63.200 -0.042 0.000 0.852 140 S HN 0.238 nan 8.310 nan 0.000 0.457 141 V N 2.057 121.963 119.914 -0.015 0.000 2.295 141 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 141 V C 2.499 178.603 176.094 0.016 0.000 1.049 141 V CA 2.364 64.672 62.300 0.013 0.000 1.024 141 V CB -0.647 31.198 31.823 0.036 0.000 0.648 141 V HN 0.537 nan 8.190 nan 0.000 0.447 142 M N -0.421 119.184 119.600 0.008 0.000 2.086 142 M HA -0.231 4.249 4.480 -0.001 0.000 0.261 142 M C 2.328 178.632 176.300 0.007 0.000 1.067 142 M CA 2.046 57.356 55.300 0.018 0.000 1.116 142 M CB -0.546 32.056 32.600 0.003 0.000 1.348 142 M HN 0.190 nan 8.290 nan 0.000 0.407 143 K N -0.405 119.943 120.400 -0.086 0.000 2.280 143 K HA -0.112 4.208 4.320 -0.001 0.000 0.202 143 K C 1.519 178.099 176.600 -0.033 0.000 1.047 143 K CA 1.394 57.579 56.287 -0.170 0.000 0.942 143 K CB 0.083 32.315 32.500 -0.447 0.000 0.739 143 K HN 0.276 nan 8.250 nan 0.000 0.457 144 T N 0.237 114.784 114.554 -0.013 0.000 2.852 144 T HA 0.044 4.393 4.350 -0.001 0.000 0.256 144 T C 1.817 176.545 174.700 0.046 0.000 1.038 144 T CA 0.882 62.984 62.100 0.004 0.000 1.141 144 T CB -0.123 68.734 68.868 -0.019 0.000 0.869 144 T HN 0.351 nan 8.240 nan 0.000 0.439 145 A N 1.734 124.597 122.820 0.071 0.000 1.892 145 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 145 A C 2.160 179.817 177.584 0.122 0.000 1.188 145 A CA 1.549 53.636 52.037 0.084 0.000 0.631 145 A CB -1.137 17.924 19.000 0.103 0.000 0.822 145 A HN 0.752 nan 8.150 nan 0.000 0.447 146 W N 0.853 122.136 121.300 -0.028 0.000 2.388 146 W HA -0.103 4.557 4.660 -0.001 0.000 0.294 146 W C 1.207 177.712 176.519 -0.024 0.000 1.212 146 W CA 1.694 59.028 57.345 -0.019 0.000 1.271 146 W CB -0.140 29.311 29.460 -0.016 0.000 1.126 146 W HN 0.511 nan 8.180 nan 0.000 0.535 147 E N 0.021 120.294 120.200 0.123 0.000 2.511 147 E HA -0.118 4.232 4.350 -0.001 0.000 0.196 147 E C 1.519 178.086 176.600 -0.055 0.000 1.066 147 E CA 0.386 56.795 56.400 0.016 0.000 0.871 147 E CB 0.027 29.758 29.700 0.052 0.000 0.863 147 E HN 0.491 nan 8.360 nan 0.000 0.520 148 Q N -0.863 118.897 119.800 -0.067 0.000 2.247 148 Q HA 0.153 4.493 4.340 -0.001 0.000 0.211 148 Q C 0.735 176.668 176.000 -0.113 0.000 0.861 148 Q CA 0.283 56.044 55.803 -0.070 0.000 0.949 148 Q CB 1.364 30.077 28.738 -0.042 0.000 1.115 148 Q HN 0.309 nan 8.270 nan 0.000 0.507 149 G N 1.821 110.503 108.800 -0.196 0.000 2.130 149 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 149 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 149 G C -0.271 174.488 174.900 -0.234 0.000 0.999 149 G CA -0.355 44.593 45.100 -0.254 0.000 0.686 149 G HN 0.131 nan 8.290 nan 0.000 0.515 150 K N 0.516 120.804 120.400 -0.187 0.000 2.227 150 K HA 0.367 4.687 4.320 -0.001 0.000 0.280 150 K C -0.624 175.942 176.600 -0.057 0.000 1.041 150 K CA -0.597 55.642 56.287 -0.080 0.000 0.905 150 K CB 1.104 33.611 32.500 0.012 0.000 1.068 150 K HN 0.156 nan 8.250 nan 0.000 0.470 151 D N 4.573 124.958 120.400 -0.025 0.000 2.435 151 D HA 0.109 4.748 4.640 -0.001 0.000 0.230 151 D C -0.420 175.998 176.300 0.198 0.000 1.215 151 D CA -0.232 53.812 54.000 0.073 0.000 0.947 151 D CB -0.011 40.806 40.800 0.027 0.000 1.048 151 D HN 0.377 nan 8.370 nan 0.000 0.512 152 I N -0.573 120.221 120.570 0.373 0.000 2.750 152 I HA 0.612 4.782 4.170 -0.001 0.000 0.308 152 I C -0.742 175.498 176.117 0.204 0.000 1.016 152 I CA -1.095 60.355 61.300 0.250 0.000 1.098 152 I CB 2.031 40.166 38.000 0.226 0.000 1.279 152 I HN -0.058 nan 8.210 nan 0.000 0.454 153 K N 3.669 124.130 120.400 0.102 0.000 2.541 153 K HA 0.612 4.932 4.320 -0.001 0.000 0.250 153 K C -1.861 174.751 176.600 0.019 0.000 0.950 153 K CA -0.606 55.708 56.287 0.045 0.000 0.805 153 K CB 2.376 34.903 32.500 0.045 0.000 1.166 153 K HN 0.628 nan 8.250 nan 0.000 0.430 154 V N 5.752 125.661 119.914 -0.008 0.000 2.427 154 V HA 0.414 4.534 4.120 -0.001 0.000 0.286 154 V C 0.044 176.134 176.094 -0.007 0.000 1.034 154 V CA -0.749 61.551 62.300 -0.001 0.000 0.893 154 V CB 1.470 33.292 31.823 -0.001 0.000 0.982 154 V HN 0.678 nan 8.190 nan 0.000 0.452 155 I N 5.111 125.677 120.570 -0.006 0.000 2.307 155 I HA 0.321 4.491 4.170 -0.001 0.000 0.289 155 I C -0.400 175.714 176.117 -0.005 0.000 1.021 155 I CA -0.485 60.800 61.300 -0.025 0.000 1.224 155 I CB 1.508 39.485 38.000 -0.038 0.000 1.376 155 I HN 0.266 nan 8.210 nan 0.000 0.470 156 V N 5.481 125.390 119.914 -0.008 0.000 2.383 156 V HA 0.220 4.340 4.120 -0.001 0.000 0.275 156 V C 0.569 176.588 176.094 -0.124 0.000 1.036 156 V CA -0.524 61.770 62.300 -0.010 0.000 0.889 156 V CB 1.596 33.454 31.823 0.059 0.000 0.985 156 V HN 0.807 nan 8.190 nan 0.000 0.459 157 T N 0.631 115.154 114.554 -0.050 0.000 2.817 157 T HA 0.257 4.607 4.350 -0.001 0.000 0.293 157 T C 1.020 175.625 174.700 -0.158 0.000 0.964 157 T CA -0.350 61.706 62.100 -0.073 0.000 1.085 157 T CB 1.498 70.458 68.868 0.154 0.000 0.921 157 T HN 0.779 nan 8.240 nan 0.000 0.502 158 E N 2.635 122.637 120.200 -0.329 0.000 2.086 158 E HA -0.242 4.107 4.350 -0.001 0.000 0.205 158 E C -0.066 176.529 176.600 -0.009 0.000 1.027 158 E CA 1.868 58.156 56.400 -0.185 0.000 0.830 158 E CB -0.501 29.179 29.700 -0.034 0.000 0.751 158 E HN 0.958 nan 8.360 nan 0.000 0.456 159 T N 0.908 115.439 114.554 -0.038 0.000 3.716 159 T HA -0.144 4.206 4.350 -0.001 0.000 0.395 159 T C -0.323 174.267 174.700 -0.184 0.000 0.763 159 T CA 0.491 62.513 62.100 -0.129 0.000 2.091 159 T CB -1.027 67.654 68.868 -0.312 0.000 1.750 159 T HN 0.230 nan 8.240 nan 0.000 0.788 160 R N 1.734 122.094 120.500 -0.232 0.000 2.774 160 R HA 0.199 4.538 4.340 -0.001 0.000 0.269 160 R C -0.950 175.194 176.300 -0.260 0.000 1.068 160 R CA -1.554 54.289 56.100 -0.427 0.000 1.180 160 R CB 0.115 30.169 30.300 -0.410 0.000 1.077 160 R HN 0.270 nan 8.270 nan 0.000 0.513 161 P HA 0.012 nan 4.420 nan 0.000 0.222 161 P C 0.113 177.073 177.300 -0.566 0.000 1.157 161 P CA 1.024 63.877 63.100 -0.413 0.000 0.816 161 P CB 0.323 31.888 31.700 -0.225 0.000 0.813 162 K N -0.599 119.632 120.400 -0.281 0.000 2.569 162 K HA -0.012 4.308 4.320 -0.001 0.000 0.193 162 K C -0.299 176.389 176.600 0.147 0.000 1.026 162 K CA -0.004 56.248 56.287 -0.057 0.000 1.093 162 K CB -0.678 31.834 32.500 0.020 0.000 0.849 162 K HN 0.133 nan 8.250 nan 0.000 0.509 163 W N 0.144 121.452 121.300 0.013 0.000 5.271 163 W HA -0.268 4.391 4.660 -0.000 0.000 0.364 163 W C 0.478 177.015 176.519 0.030 0.000 1.342 163 W CA 0.012 57.381 57.345 0.040 0.000 0.899 163 W CB -2.795 26.699 29.460 0.057 0.000 2.450 163 W HN 0.228 nan 8.180 nan 0.000 1.508 164 Q N 0.509 120.393 119.800 0.139 0.000 2.449 164 Q HA -0.063 4.276 4.340 -0.001 0.000 0.214 164 Q C 2.370 178.442 176.000 0.121 0.000 0.986 164 Q CA 1.899 57.760 55.803 0.097 0.000 0.893 164 Q CB -0.674 28.102 28.738 0.063 0.000 0.940 164 Q HN 0.595 nan 8.270 nan 0.000 0.477 165 G N 0.653 109.549 108.800 0.159 0.000 2.418 165 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 165 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 165 G C 1.147 176.234 174.900 0.311 0.000 1.158 165 G CA 0.619 45.836 45.100 0.195 0.000 0.771 165 G HN 0.293 nan 8.290 nan 0.000 0.545 166 K N 0.012 120.620 120.400 0.347 0.000 2.063 166 K HA -0.039 4.281 4.320 -0.001 0.000 0.208 166 K C 2.412 179.051 176.600 0.066 0.000 1.048 166 K CA 1.162 57.558 56.287 0.183 0.000 0.928 166 K CB -0.279 32.265 32.500 0.072 0.000 0.713 166 K HN 0.362 nan 8.250 nan 0.000 0.442 167 I N 0.744 121.328 120.570 0.022 0.000 2.179 167 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 167 I C 2.217 178.316 176.117 -0.031 0.000 1.088 167 I CA 1.337 62.577 61.300 -0.099 0.000 1.357 167 I CB -0.643 37.173 38.000 -0.307 0.000 1.051 167 I HN 0.159 nan 8.210 nan 0.000 0.409 168 T N 0.845 115.457 114.554 0.098 0.000 2.746 168 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 168 T C 2.084 176.861 174.700 0.129 0.000 1.039 168 T CA 1.412 63.634 62.100 0.204 0.000 1.142 168 T CB -0.312 68.687 68.868 0.219 0.000 0.866 168 T HN 0.475 nan 8.240 nan 0.000 0.444 169 A N 1.890 124.788 122.820 0.130 0.000 1.858 169 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 169 A C 2.271 179.870 177.584 0.025 0.000 1.190 169 A CA 1.689 53.791 52.037 0.109 0.000 0.617 169 A CB -0.463 18.655 19.000 0.196 0.000 0.827 169 A HN 0.455 nan 8.150 nan 0.000 0.443 170 K N -0.588 119.808 120.400 -0.008 0.000 2.026 170 K HA -0.179 4.141 4.320 -0.001 0.000 0.208 170 K C 2.181 178.722 176.600 -0.098 0.000 1.048 170 K CA 1.591 57.841 56.287 -0.062 0.000 0.929 170 K CB -0.191 32.263 32.500 -0.077 0.000 0.713 170 K HN 0.676 nan 8.250 nan 0.000 0.439 171 E N 1.072 121.225 120.200 -0.078 0.000 2.058 171 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 171 E C 1.991 178.475 176.600 -0.194 0.000 0.997 171 E CA 1.168 57.483 56.400 -0.143 0.000 0.801 171 E CB -0.014 29.703 29.700 0.029 0.000 0.746 171 E HN 0.203 nan 8.360 nan 0.000 0.450 172 L N 0.162 121.398 121.223 0.021 0.000 2.046 172 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 172 L C 2.639 179.479 176.870 -0.049 0.000 1.077 172 L CA 0.986 55.887 54.840 0.102 0.000 0.747 172 L CB -0.444 41.648 42.059 0.055 0.000 0.896 172 L HN 0.223 nan 8.230 nan 0.000 0.432 173 A N -1.182 121.582 122.820 -0.093 0.000 2.019 173 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 173 A C 2.523 180.027 177.584 -0.135 0.000 1.164 173 A CA 1.890 53.859 52.037 -0.114 0.000 0.644 173 A CB -0.516 18.435 19.000 -0.082 0.000 0.805 173 A HN 0.339 nan 8.150 nan 0.000 0.449 174 S N -1.604 113.972 115.700 -0.206 0.000 2.402 174 S HA -0.117 4.352 4.470 -0.001 0.000 0.229 174 S C 1.576 176.053 174.600 -0.206 0.000 1.021 174 S CA 1.052 59.108 58.200 -0.241 0.000 0.974 174 S CB -0.469 62.516 63.200 -0.358 0.000 0.800 174 S HN 0.641 nan 8.310 nan 0.000 0.484 175 Y N 1.096 121.342 120.300 -0.090 0.000 2.632 175 Y HA 0.237 4.787 4.550 -0.001 0.000 0.301 175 Y C 1.958 177.787 175.900 -0.118 0.000 1.172 175 Y CA 0.093 58.140 58.100 -0.087 0.000 1.328 175 Y CB -0.578 37.795 38.460 -0.145 0.000 1.016 175 Y HN 0.379 nan 8.280 nan 0.000 0.529 176 G N 0.199 108.974 108.800 -0.042 0.000 2.157 176 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.239 176 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.239 176 G C 0.084 174.755 174.900 -0.382 0.000 0.982 176 G CA -0.083 44.998 45.100 -0.031 0.000 0.650 176 G HN 0.294 nan 8.290 nan 0.000 0.527 177 I N 3.100 123.278 120.570 -0.654 0.000 2.371 177 I HA 0.269 4.439 4.170 -0.001 0.000 0.290 177 I C -1.464 174.420 176.117 -0.389 0.000 1.028 177 I CA -2.189 58.554 61.300 -0.929 0.000 1.345 177 I CB 1.179 38.722 38.000 -0.760 0.000 1.407 177 I HN -0.065 nan 8.210 nan 0.000 0.501 178 P HA 0.116 nan 4.420 nan 0.000 0.271 178 P C -0.729 176.523 177.300 -0.080 0.000 1.216 178 P CA 0.011 63.052 63.100 -0.099 0.000 0.771 178 P CB 1.362 33.051 31.700 -0.018 0.000 0.864 179 V N 4.821 124.708 119.914 -0.045 0.000 2.769 179 V HA 0.448 4.568 4.120 -0.001 0.000 0.312 179 V C 0.354 176.451 176.094 0.005 0.000 1.061 179 V CA -0.733 61.558 62.300 -0.015 0.000 0.931 179 V CB 2.174 34.002 31.823 0.007 0.000 1.010 179 V HN 0.395 nan 8.190 nan 0.000 0.433 180 I N 3.706 124.280 120.570 0.006 0.000 2.411 180 I HA 0.359 4.529 4.170 -0.001 0.000 0.284 180 I C -1.301 174.842 176.117 0.044 0.000 1.012 180 I CA -0.550 60.745 61.300 -0.007 0.000 1.119 180 I CB 1.452 39.392 38.000 -0.100 0.000 1.261 180 I HN 0.618 nan 8.210 nan 0.000 0.448 181 Y N 8.055 128.337 120.300 -0.031 0.000 2.313 181 Y HA 0.617 5.166 4.550 -0.000 0.000 0.332 181 Y C -0.343 175.572 175.900 0.026 0.000 1.071 181 Y CA -0.338 57.768 58.100 0.010 0.000 1.169 181 Y CB 1.159 39.632 38.460 0.022 0.000 1.192 181 Y HN 0.330 nan 8.280 nan 0.000 0.487 182 V N 4.645 124.393 119.914 -0.278 0.000 3.147 182 V HA 0.693 4.813 4.120 -0.001 0.000 0.306 182 V C -0.666 175.313 176.094 -0.192 0.000 1.209 182 V CA -0.929 61.322 62.300 -0.080 0.000 1.023 182 V CB 0.796 32.657 31.823 0.064 0.000 1.059 182 V HN 0.814 nan 8.190 nan 0.000 0.435 183 V N -0.343 119.572 119.914 0.001 0.000 2.924 183 V HA 0.361 4.481 4.120 -0.001 0.000 0.305 183 V C 1.203 177.298 176.094 0.000 0.000 1.073 183 V CA 0.482 62.789 62.300 0.011 0.000 1.098 183 V CB 0.535 32.402 31.823 0.073 0.000 1.000 183 V HN 0.933 nan 8.190 nan 0.000 0.484 184 D N 2.001 122.401 120.400 0.001 0.000 2.133 184 D HA -0.165 4.475 4.640 -0.001 0.000 0.195 184 D C 2.190 178.491 176.300 0.002 0.000 0.997 184 D CA 2.124 56.132 54.000 0.012 0.000 0.840 184 D CB -0.144 40.675 40.800 0.033 0.000 0.947 184 D HN 0.726 nan 8.370 nan 0.000 0.452 185 S N 0.177 115.880 115.700 0.004 0.000 2.462 185 S HA -0.124 4.346 4.470 -0.001 0.000 0.243 185 S C 1.849 176.448 174.600 -0.001 0.000 1.003 185 S CA 0.871 59.069 58.200 -0.003 0.000 0.970 185 S CB -0.049 63.147 63.200 -0.006 0.000 0.762 185 S HN 0.380 nan 8.310 nan 0.000 0.510 186 A N 0.532 123.370 122.820 0.029 0.000 2.251 186 A HA 0.543 4.863 4.320 -0.001 0.000 0.209 186 A C 2.101 179.739 177.584 0.090 0.000 1.187 186 A CA 0.851 52.920 52.037 0.054 0.000 0.823 186 A CB -0.516 18.592 19.000 0.180 0.000 0.846 186 A HN 0.442 nan 8.150 nan 0.000 0.486 187 A N 0.814 123.666 122.820 0.052 0.000 1.917 187 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 187 A C 2.215 179.802 177.584 0.006 0.000 1.182 187 A CA 1.924 53.980 52.037 0.032 0.000 0.633 187 A CB -0.473 18.511 19.000 -0.026 0.000 0.819 187 A HN 0.588 nan 8.150 nan 0.000 0.448 188 R N -1.776 118.721 120.500 -0.004 0.000 2.062 188 R HA -0.181 4.159 4.340 -0.001 0.000 0.229 188 R C 2.209 178.469 176.300 -0.067 0.000 1.128 188 R CA 1.758 57.849 56.100 -0.014 0.000 0.960 188 R CB -0.555 29.766 30.300 0.035 0.000 0.855 188 R HN 0.685 nan 8.270 nan 0.000 0.432 189 H N -0.574 118.386 119.070 -0.183 0.000 2.325 189 H HA -0.222 4.333 4.556 -0.001 0.000 0.293 189 H C 0.955 176.051 175.328 -0.388 0.000 1.106 189 H CA 2.544 58.395 56.048 -0.329 0.000 1.247 189 H CB -0.218 29.235 29.762 -0.515 0.000 1.359 189 H HN 0.312 nan 8.280 nan 0.000 0.488 190 Y N -1.438 118.831 120.300 -0.053 0.000 2.466 190 Y HA 0.067 4.617 4.550 -0.001 0.000 0.272 190 Y C 2.014 177.815 175.900 -0.165 0.000 1.169 190 Y CA 0.333 58.364 58.100 -0.115 0.000 1.285 190 Y CB -0.114 38.336 38.460 -0.016 0.000 1.078 190 Y HN 0.293 nan 8.280 nan 0.000 0.523 191 M N 0.660 120.170 119.600 -0.151 0.000 2.296 191 M HA -0.132 4.347 4.480 -0.001 0.000 0.265 191 M C 1.672 177.741 176.300 -0.385 0.000 1.064 191 M CA 1.582 56.715 55.300 -0.278 0.000 1.109 191 M CB -0.275 32.064 32.600 -0.434 0.000 1.396 191 M HN 0.000 nan 8.290 nan 0.000 0.430 192 K N -0.017 120.133 120.400 -0.417 0.000 2.211 192 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 192 K C 1.321 177.868 176.600 -0.088 0.000 1.047 192 K CA 1.651 57.792 56.287 -0.243 0.000 0.935 192 K CB -0.468 31.928 32.500 -0.173 0.000 0.728 192 K HN 0.583 nan 8.250 nan 0.000 0.452 193 M N -0.983 118.588 119.600 -0.049 0.000 2.589 193 M HA 0.244 4.724 4.480 -0.001 0.000 0.344 193 M C -0.647 175.659 176.300 0.010 0.000 1.168 193 M CA -0.208 55.094 55.300 0.003 0.000 0.956 193 M CB 0.847 33.469 32.600 0.037 0.000 1.370 193 M HN -0.326 nan 8.290 nan 0.000 0.518 194 T N 0.553 115.104 114.554 -0.006 0.000 2.895 194 T HA 0.342 4.692 4.350 -0.001 0.000 0.283 194 T C 0.122 174.841 174.700 0.032 0.000 1.014 194 T CA -0.610 61.498 62.100 0.013 0.000 1.037 194 T CB 2.032 70.903 68.868 0.004 0.000 1.006 194 T HN 0.198 nan 8.240 nan 0.000 0.468 195 D N 0.975 121.406 120.400 0.051 0.000 2.525 195 D HA 0.147 4.787 4.640 -0.001 0.000 0.248 195 D C 0.160 176.527 176.300 0.112 0.000 1.000 195 D CA 0.598 54.641 54.000 0.072 0.000 0.923 195 D CB 0.571 41.407 40.800 0.061 0.000 1.101 195 D HN 0.193 nan 8.370 nan 0.000 0.493 196 K N 0.141 120.607 120.400 0.109 0.000 2.469 196 K HA 0.503 4.823 4.320 -0.001 0.000 0.254 196 K C -1.131 175.526 176.600 0.096 0.000 0.939 196 K CA -0.650 55.725 56.287 0.147 0.000 0.812 196 K CB 3.366 35.965 32.500 0.166 0.000 1.301 196 K HN -0.290 nan 8.250 nan 0.000 0.433 197 V N 2.890 122.852 119.914 0.081 0.000 2.409 197 V HA 0.490 4.610 4.120 -0.001 0.000 0.291 197 V C -1.010 175.104 176.094 0.034 0.000 1.020 197 V CA -0.814 61.510 62.300 0.040 0.000 0.848 197 V CB 1.673 33.503 31.823 0.011 0.000 0.990 197 V HN 0.451 nan 8.190 nan 0.000 0.430 198 V N 6.795 126.732 119.914 0.038 0.000 2.409 198 V HA 0.574 4.694 4.120 -0.001 0.000 0.290 198 V C -0.136 175.974 176.094 0.027 0.000 1.017 198 V CA -0.300 62.019 62.300 0.033 0.000 0.841 198 V CB 1.365 33.217 31.823 0.048 0.000 1.003 198 V HN 0.831 nan 8.190 nan 0.000 0.426 199 M N 2.358 121.965 119.600 0.013 0.000 2.691 199 M HA 0.724 5.204 4.480 -0.001 0.000 0.293 199 M C 0.722 177.019 176.300 -0.006 0.000 1.259 199 M CA -0.456 54.856 55.300 0.020 0.000 0.827 199 M CB 2.467 35.091 32.600 0.040 0.000 1.753 199 M HN 0.685 nan 8.290 nan 0.000 0.465 200 G N 0.346 109.142 108.800 -0.008 0.000 2.574 200 G HA2 0.864 4.823 3.960 -0.001 0.000 0.248 200 G HA3 0.864 4.823 3.960 -0.001 0.000 0.248 200 G C -1.443 173.424 174.900 -0.054 0.000 1.422 200 G CA -0.460 44.617 45.100 -0.038 0.000 1.051 200 G HN 0.870 nan 8.290 nan 0.000 0.560 201 A N -1.783 120.988 122.820 -0.083 0.000 2.604 201 A HA 0.570 4.890 4.320 -0.001 0.000 0.295 201 A C -0.089 177.407 177.584 -0.147 0.000 1.067 201 A CA 0.224 52.185 52.037 -0.126 0.000 0.683 201 A CB 1.497 20.389 19.000 -0.180 0.000 1.281 201 A HN 0.583 nan 8.150 nan 0.000 0.407 202 D N 0.328 120.599 120.400 -0.216 0.000 2.259 202 D HA 0.207 4.847 4.640 -0.001 0.000 0.216 202 D C 0.730 176.881 176.300 -0.247 0.000 0.961 202 D CA 1.807 55.648 54.000 -0.264 0.000 0.878 202 D CB 0.295 40.739 40.800 -0.592 0.000 1.009 202 D HN 0.845 nan 8.370 nan 0.000 0.490 203 S N -1.118 114.416 115.700 -0.277 0.000 2.615 203 S HA 0.556 5.026 4.470 -0.001 0.000 0.269 203 S C -1.284 173.139 174.600 -0.295 0.000 1.161 203 S CA -1.089 56.968 58.200 -0.237 0.000 0.817 203 S CB 1.540 64.675 63.200 -0.109 0.000 1.131 203 S HN 0.006 nan 8.310 nan 0.000 0.467 204 I N 1.921 122.274 120.570 -0.361 0.000 2.647 204 I HA 0.542 4.712 4.170 -0.001 0.000 0.295 204 I C 0.550 176.509 176.117 -0.262 0.000 1.078 204 I CA -0.225 60.803 61.300 -0.453 0.000 1.048 204 I CB 1.987 39.362 38.000 -1.041 0.000 1.239 204 I HN 1.081 nan 8.210 nan 0.000 0.421 205 T N 1.139 115.587 114.554 -0.176 0.000 2.912 205 T HA 0.323 4.673 4.350 -0.001 0.000 0.280 205 T C 1.158 175.816 174.700 -0.071 0.000 0.989 205 T CA -0.494 61.545 62.100 -0.102 0.000 0.995 205 T CB 1.949 70.758 68.868 -0.098 0.000 1.077 205 T HN 0.333 nan 8.240 nan 0.000 0.531 206 V N 1.449 121.305 119.914 -0.096 0.000 2.546 206 V HA -0.148 3.972 4.120 -0.001 0.000 0.254 206 V C 1.841 177.918 176.094 -0.029 0.000 1.076 206 V CA 1.987 64.215 62.300 -0.120 0.000 1.087 206 V CB -0.993 30.695 31.823 -0.225 0.000 0.674 206 V HN 0.846 nan 8.190 nan 0.000 0.470 207 N N -0.126 118.562 118.700 -0.020 0.000 2.412 207 N HA 0.107 4.847 4.740 -0.001 0.000 0.184 207 N C 1.384 176.913 175.510 0.032 0.000 1.101 207 N CA 0.960 54.018 53.050 0.013 0.000 0.881 207 N CB 0.795 39.276 38.487 -0.011 0.000 0.969 207 N HN 0.667 nan 8.380 nan 0.000 0.459 208 G N 0.535 109.339 108.800 0.007 0.000 2.141 208 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.242 208 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.242 208 G C 0.200 175.063 174.900 -0.062 0.000 0.982 208 G CA 0.143 45.241 45.100 -0.004 0.000 0.662 208 G HN 0.552 nan 8.290 nan 0.000 0.527 209 A N -0.485 122.288 122.820 -0.079 0.000 2.371 209 A HA 0.702 5.021 4.320 -0.001 0.000 0.257 209 A C 0.431 177.937 177.584 -0.129 0.000 1.089 209 A CA 0.265 52.245 52.037 -0.095 0.000 0.794 209 A CB 1.110 20.058 19.000 -0.087 0.000 1.029 209 A HN 1.173 nan 8.150 nan 0.000 0.488 210 V N 3.694 123.539 119.914 -0.115 0.000 2.370 210 V HA 0.292 4.412 4.120 -0.001 0.000 0.283 210 V C -0.153 175.871 176.094 -0.117 0.000 1.023 210 V CA -0.085 62.133 62.300 -0.136 0.000 0.857 210 V CB 1.017 32.773 31.823 -0.111 0.000 0.985 210 V HN 0.682 nan 8.190 nan 0.000 0.443 211 I N 5.198 125.667 120.570 -0.169 0.000 2.312 211 I HA 0.471 4.641 4.170 -0.001 0.000 0.290 211 I C -0.025 175.946 176.117 -0.243 0.000 1.008 211 I CA 0.091 61.273 61.300 -0.197 0.000 1.226 211 I CB 1.225 39.047 38.000 -0.297 0.000 1.371 211 I HN 0.655 nan 8.210 nan 0.000 0.468 212 N N 4.234 122.881 118.700 -0.089 0.000 2.934 212 N HA 0.292 5.032 4.740 -0.001 0.000 0.253 212 N C -0.904 174.781 175.510 0.290 0.000 1.466 212 N CA -0.847 52.213 53.050 0.016 0.000 0.858 212 N CB 1.241 39.747 38.487 0.032 0.000 1.459 212 N HN 0.277 nan 8.380 nan 0.000 0.532 213 K N 0.838 121.444 120.400 0.343 0.000 2.591 213 K HA 0.001 4.320 4.320 -0.001 0.000 0.280 213 K C -0.207 176.556 176.600 0.271 0.000 0.964 213 K CA 0.022 56.497 56.287 0.314 0.000 1.014 213 K CB -0.154 32.425 32.500 0.132 0.000 0.877 213 K HN 0.522 nan 8.250 nan 0.000 0.502 214 I N 3.799 124.478 120.570 0.182 0.000 2.821 214 I HA 0.141 4.311 4.170 -0.001 0.000 0.294 214 I C 1.276 177.529 176.117 0.226 0.000 1.210 214 I CA 2.285 63.673 61.300 0.148 0.000 1.430 214 I CB -0.014 38.021 38.000 0.059 0.000 1.356 214 I HN 0.849 nan 8.210 nan 0.000 0.563 215 G N 3.709 112.576 108.800 0.111 0.000 2.307 215 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.210 215 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.210 215 G C 1.007 175.769 174.900 -0.230 0.000 1.005 215 G CA 0.274 45.348 45.100 -0.043 0.000 0.634 215 G HN 0.610 nan 8.290 nan 0.000 0.496 216 T N 1.466 115.970 114.554 -0.084 0.000 2.699 216 T HA 0.048 4.398 4.350 -0.001 0.000 0.268 216 T C 2.682 177.356 174.700 -0.042 0.000 1.036 216 T CA 2.698 64.762 62.100 -0.060 0.000 1.147 216 T CB -0.397 68.527 68.868 0.093 0.000 0.862 216 T HN 1.202 nan 8.240 nan 0.000 0.446 217 A N 0.519 123.343 122.820 0.007 0.000 2.014 217 A HA 0.155 4.475 4.320 -0.001 0.000 0.218 217 A C 2.279 179.876 177.584 0.022 0.000 1.163 217 A CA 0.800 52.867 52.037 0.049 0.000 0.652 217 A CB -0.624 18.422 19.000 0.078 0.000 0.808 217 A HN 0.466 nan 8.150 nan 0.000 0.449 218 L N -0.646 120.561 121.223 -0.028 0.000 2.056 218 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 218 L C 2.408 179.232 176.870 -0.077 0.000 1.078 218 L CA 1.127 55.939 54.840 -0.047 0.000 0.749 218 L CB -0.305 41.720 42.059 -0.056 0.000 0.901 218 L HN 0.403 nan 8.230 nan 0.000 0.433 219 I N -0.446 120.057 120.570 -0.112 0.000 2.163 219 I HA -0.277 3.893 4.170 -0.001 0.000 0.240 219 I C 2.744 178.814 176.117 -0.078 0.000 1.081 219 I CA 1.218 62.455 61.300 -0.105 0.000 1.353 219 I CB -0.464 37.445 38.000 -0.151 0.000 1.054 219 I HN 0.187 nan 8.210 nan 0.000 0.407 220 A N 0.661 123.444 122.820 -0.062 0.000 1.978 220 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 220 A C 2.387 179.867 177.584 -0.173 0.000 1.170 220 A CA 1.385 53.392 52.037 -0.050 0.000 0.636 220 A CB -0.801 18.223 19.000 0.040 0.000 0.810 220 A HN 0.468 nan 8.150 nan 0.000 0.448 221 L N -0.815 120.274 121.223 -0.224 0.000 2.056 221 L HA -0.116 4.224 4.340 -0.001 0.000 0.207 221 L C 2.498 179.184 176.870 -0.307 0.000 1.078 221 L CA 2.459 57.017 54.840 -0.470 0.000 0.749 221 L CB -0.709 41.199 42.059 -0.251 0.000 0.901 221 L HN 0.460 nan 8.230 nan 0.000 0.433 222 T N -0.919 113.558 114.554 -0.129 0.000 3.067 222 T HA 0.076 4.425 4.350 -0.001 0.000 0.261 222 T C 1.745 176.502 174.700 0.094 0.000 1.110 222 T CA 0.864 62.965 62.100 0.002 0.000 1.113 222 T CB 0.085 68.986 68.868 0.055 0.000 0.917 222 T HN 0.488 nan 8.240 nan 0.000 0.499 223 A N 1.571 124.387 122.820 -0.008 0.000 1.855 223 A HA 0.005 4.325 4.320 -0.001 0.000 0.215 223 A C 2.169 179.765 177.584 0.020 0.000 1.191 223 A CA 2.063 54.113 52.037 0.022 0.000 0.613 223 A CB -0.629 18.361 19.000 -0.017 0.000 0.829 223 A HN 0.524 nan 8.150 nan 0.000 0.442 224 K N 0.374 120.721 120.400 -0.088 0.000 2.103 224 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 224 K C 1.956 178.503 176.600 -0.088 0.000 1.048 224 K CA 1.935 58.162 56.287 -0.101 0.000 0.930 224 K CB -0.269 32.081 32.500 -0.250 0.000 0.716 224 K HN 0.591 nan 8.250 nan 0.000 0.444 225 E N -0.535 119.588 120.200 -0.128 0.000 2.160 225 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 225 E C 0.761 177.213 176.600 -0.247 0.000 0.991 225 E CA 1.066 57.358 56.400 -0.181 0.000 0.810 225 E CB -0.011 29.566 29.700 -0.204 0.000 0.742 225 E HN 0.563 nan 8.360 nan 0.000 0.466 226 H N -0.108 118.939 119.070 -0.039 0.000 2.505 226 H HA 0.243 4.799 4.556 -0.001 0.000 0.289 226 H C -0.036 175.300 175.328 0.013 0.000 1.052 226 H CA -0.020 56.020 56.048 -0.012 0.000 1.156 226 H CB 0.309 30.064 29.762 -0.012 0.000 1.507 226 H HN 0.116 nan 8.280 nan 0.000 0.548 227 R N 0.416 120.967 120.500 0.087 0.000 3.322 227 R HA -0.127 4.213 4.340 -0.001 0.000 0.253 227 R C -0.626 175.760 176.300 0.144 0.000 0.987 227 R CA 0.147 56.307 56.100 0.100 0.000 0.666 227 R CB -2.061 28.290 30.300 0.086 0.000 1.072 227 R HN -0.023 nan 8.270 nan 0.000 0.447 228 V N 1.263 121.261 119.914 0.139 0.000 2.383 228 V HA 0.126 4.245 4.120 -0.001 0.000 0.275 228 V C 0.890 177.097 176.094 0.187 0.000 1.036 228 V CA -0.707 61.687 62.300 0.156 0.000 0.889 228 V CB 1.126 33.013 31.823 0.106 0.000 0.985 228 V HN 0.302 nan 8.190 nan 0.000 0.459 229 W N 4.791 126.111 121.300 0.033 0.000 2.443 229 W HA 0.038 4.697 4.660 -0.001 0.000 0.335 229 W C -0.408 176.129 176.519 0.031 0.000 1.382 229 W CA 0.473 57.838 57.345 0.033 0.000 1.305 229 W CB 0.574 30.053 29.460 0.030 0.000 1.283 229 W HN 0.503 nan 8.180 nan 0.000 0.567 230 T N 8.259 122.595 114.554 -0.364 0.000 2.809 230 T HA 0.441 4.791 4.350 -0.001 0.000 0.284 230 T C 0.011 174.492 174.700 -0.365 0.000 0.992 230 T CA -0.554 61.395 62.100 -0.253 0.000 0.957 230 T CB 1.061 69.838 68.868 -0.152 0.000 0.942 230 T HN 0.284 nan 8.240 nan 0.000 0.439 231 M N 3.790 123.276 119.600 -0.190 0.000 2.456 231 M HA 0.572 5.052 4.480 -0.001 0.000 0.324 231 M C -0.954 175.301 176.300 -0.075 0.000 1.124 231 M CA -1.065 54.151 55.300 -0.140 0.000 0.959 231 M CB 2.030 34.617 32.600 -0.021 0.000 1.692 231 M HN 0.251 nan 8.290 nan 0.000 0.444 232 I N 2.350 122.874 120.570 -0.076 0.000 2.382 232 I HA 0.399 4.569 4.170 -0.001 0.000 0.285 232 I C -0.046 176.042 176.117 -0.048 0.000 1.007 232 I CA -0.673 60.589 61.300 -0.064 0.000 1.142 232 I CB 1.238 39.185 38.000 -0.089 0.000 1.289 232 I HN 0.767 nan 8.210 nan 0.000 0.453 233 A N 6.018 128.818 122.820 -0.035 0.000 2.350 233 A HA 0.757 5.076 4.320 -0.001 0.000 0.293 233 A C 0.154 177.705 177.584 -0.055 0.000 1.231 233 A CA -0.213 51.809 52.037 -0.025 0.000 0.883 233 A CB 0.102 19.094 19.000 -0.013 0.000 1.133 233 A HN 0.867 nan 8.150 nan 0.000 0.533 234 A N 3.650 126.438 122.820 -0.052 0.000 2.465 234 A HA 0.610 4.930 4.320 -0.001 0.000 0.292 234 A C -0.305 177.246 177.584 -0.055 0.000 1.041 234 A CA -0.781 51.201 52.037 -0.092 0.000 0.718 234 A CB 0.849 19.751 19.000 -0.163 0.000 1.266 234 A HN 0.855 nan 8.150 nan 0.000 0.403 235 E N 2.045 122.132 120.200 -0.187 0.000 2.383 235 E HA 0.151 4.500 4.350 -0.001 0.000 0.264 235 E C 1.098 177.588 176.600 -0.183 0.000 1.050 235 E CA 0.302 56.519 56.400 -0.305 0.000 0.896 235 E CB 0.288 29.567 29.700 -0.702 0.000 0.982 235 E HN 0.800 nan 8.360 nan 0.000 0.424 236 T N 0.601 115.123 114.554 -0.054 0.000 2.680 236 T HA -0.322 4.028 4.350 -0.001 0.000 0.268 236 T C 1.677 176.687 174.700 0.516 0.000 1.033 236 T CA 2.088 64.291 62.100 0.172 0.000 1.152 236 T CB -1.121 67.761 68.868 0.024 0.000 0.859 236 T HN 0.647 nan 8.240 nan 0.000 0.452 237 Y N 1.225 121.794 120.300 0.449 0.000 2.632 237 Y HA 0.407 4.956 4.550 -0.001 0.000 0.301 237 Y C 1.878 177.851 175.900 0.121 0.000 1.172 237 Y CA -0.562 57.745 58.100 0.344 0.000 1.328 237 Y CB -0.692 37.949 38.460 0.302 0.000 1.016 237 Y HN 0.170 nan 8.280 nan 0.000 0.529 238 K N 0.024 120.480 120.400 0.094 0.000 2.374 238 K HA 0.134 4.453 4.320 -0.001 0.000 0.196 238 K C -0.825 175.702 176.600 -0.123 0.000 1.023 238 K CA -0.255 55.994 56.287 -0.063 0.000 1.103 238 K CB 0.087 32.479 32.500 -0.180 0.000 0.848 238 K HN 0.147 nan 8.250 nan 0.000 0.528 239 F N 1.534 121.459 119.950 -0.041 0.000 2.444 239 F HA 0.103 4.630 4.527 -0.001 0.000 0.360 239 F C 0.897 176.644 175.800 -0.089 0.000 1.106 239 F CA -0.384 57.601 58.000 -0.024 0.000 1.170 239 F CB 0.313 39.356 39.000 0.072 0.000 1.113 239 F HN 0.017 nan 8.300 nan 0.000 0.521 240 H N 5.862 124.908 119.070 -0.040 0.000 2.489 240 H HA 0.216 4.771 4.556 -0.001 0.000 0.322 240 H C -1.666 173.550 175.328 -0.186 0.000 1.091 240 H CA -2.143 53.847 56.048 -0.096 0.000 1.291 240 H CB 1.932 31.626 29.762 -0.113 0.000 1.436 240 H HN 0.318 nan 8.280 nan 0.000 0.480 241 P HA 0.013 nan 4.420 nan 0.000 0.249 241 P C 0.230 177.328 177.300 -0.335 0.000 1.241 241 P CA 0.511 63.294 63.100 -0.528 0.000 0.781 241 P CB 0.995 32.284 31.700 -0.685 0.000 1.088 242 E N -0.775 119.335 120.200 -0.151 0.000 2.316 242 E HA 0.383 4.733 4.350 -0.001 0.000 0.258 242 E C -0.638 175.887 176.600 -0.124 0.000 0.952 242 E CA -0.686 55.639 56.400 -0.126 0.000 0.818 242 E CB 1.683 31.291 29.700 -0.153 0.000 1.260 242 E HN -0.246 nan 8.360 nan 0.000 0.416 243 T N 1.187 115.688 114.554 -0.088 0.000 2.907 243 T HA 0.276 4.626 4.350 -0.001 0.000 0.284 243 T C 0.204 174.851 174.700 -0.088 0.000 1.004 243 T CA -0.246 61.810 62.100 -0.073 0.000 1.063 243 T CB 0.996 69.843 68.868 -0.037 0.000 0.992 243 T HN 0.402 nan 8.240 nan 0.000 0.483 244 M N 2.585 122.137 119.600 -0.081 0.000 2.260 244 M HA 0.455 4.934 4.480 -0.001 0.000 0.295 244 M C -0.223 176.047 176.300 -0.051 0.000 1.042 244 M CA 0.323 55.577 55.300 -0.076 0.000 1.116 244 M CB 0.317 32.861 32.600 -0.093 0.000 1.796 244 M HN 0.414 nan 8.290 nan 0.000 0.617 245 L N 0.437 121.631 121.223 -0.049 0.000 2.472 245 L HA 0.509 4.848 4.340 -0.001 0.000 0.260 245 L C 1.165 178.017 176.870 -0.029 0.000 1.209 245 L CA 0.338 55.155 54.840 -0.039 0.000 0.817 245 L CB -0.291 41.740 42.059 -0.047 0.000 1.106 245 L HN 0.496 nan 8.230 nan 0.000 0.479 252 E N 7.151 127.330 120.200 -0.034 0.000 2.502 252 E HA 0.439 4.789 4.350 -0.001 0.000 0.261 252 E C -1.142 175.363 176.600 -0.157 0.000 0.974 252 E CA -0.481 55.875 56.400 -0.074 0.000 0.795 252 E CB 0.926 30.611 29.700 -0.025 0.000 1.385 252 E HN 0.339 nan 8.360 nan 0.000 0.400 253 M N 3.284 122.795 119.600 -0.147 0.000 2.188 253 M HA 0.340 4.820 4.480 -0.001 0.000 0.354 253 M C 0.424 176.643 176.300 -0.135 0.000 1.342 253 M CA 0.215 55.420 55.300 -0.159 0.000 1.117 253 M CB 0.445 32.932 32.600 -0.188 0.000 1.670 253 M HN 0.387 nan 8.290 nan 0.000 0.466 254 R N 0.639 121.059 120.500 -0.134 0.000 2.608 254 R HA 0.254 4.593 4.340 -0.001 0.000 0.255 254 R C -0.103 176.151 176.300 -0.077 0.000 1.086 254 R CA -0.930 55.103 56.100 -0.111 0.000 1.125 254 R CB 0.741 30.962 30.300 -0.132 0.000 1.193 254 R HN 0.555 nan 8.270 nan 0.000 0.553 255 D N 1.444 121.806 120.400 -0.064 0.000 2.520 255 D HA -0.036 4.604 4.640 -0.001 0.000 0.243 255 D C -1.652 174.620 176.300 -0.047 0.000 1.160 255 D CA -0.945 53.026 54.000 -0.049 0.000 0.877 255 D CB 1.105 41.880 40.800 -0.043 0.000 1.150 255 D HN 0.144 nan 8.370 nan 0.000 0.494 256 P HA -0.117 nan 4.420 nan 0.000 0.218 256 P C 1.193 178.446 177.300 -0.078 0.000 1.149 256 P CA 1.367 64.443 63.100 -0.041 0.000 0.817 256 P CB 0.059 31.745 31.700 -0.023 0.000 0.785 257 T N -3.750 110.757 114.554 -0.077 0.000 3.113 257 T HA -0.060 4.289 4.350 -0.001 0.000 0.263 257 T C 1.636 176.300 174.700 -0.060 0.000 1.143 257 T CA 0.611 62.658 62.100 -0.088 0.000 1.090 257 T CB -0.677 68.150 68.868 -0.069 0.000 0.922 257 T HN 0.181 nan 8.240 nan 0.000 0.521 258 E N 0.240 120.409 120.200 -0.051 0.000 2.208 258 E HA -0.037 4.312 4.350 -0.001 0.000 0.193 258 E C 1.710 178.282 176.600 -0.047 0.000 0.988 258 E CA 0.616 56.994 56.400 -0.036 0.000 0.828 258 E CB 0.112 29.782 29.700 -0.049 0.000 0.763 258 E HN 0.460 nan 8.360 nan 0.000 0.478 259 V N 0.604 120.475 119.914 -0.072 0.000 2.521 259 V HA 0.026 4.145 4.120 -0.001 0.000 0.239 259 V C 0.826 176.871 176.094 -0.081 0.000 1.053 259 V CA 0.564 62.814 62.300 -0.083 0.000 1.073 259 V CB 0.435 32.212 31.823 -0.076 0.000 0.746 259 V HN 0.141 nan 8.190 nan 0.000 0.476 260 I N 1.496 121.970 120.570 -0.160 0.000 2.382 260 I HA 0.421 4.591 4.170 -0.001 0.000 0.286 260 I C -2.730 173.260 176.117 -0.211 0.000 1.002 260 I CA -2.787 58.361 61.300 -0.253 0.000 1.135 260 I CB 1.040 38.655 38.000 -0.642 0.000 1.288 260 I HN 0.090 nan 8.210 nan 0.000 0.448 261 P HA -0.044 nan 4.420 nan 0.000 0.266 261 P C 1.039 178.268 177.300 -0.118 0.000 1.186 261 P CA 0.334 63.387 63.100 -0.078 0.000 0.767 261 P CB 1.022 32.705 31.700 -0.028 0.000 0.820 262 E N 2.403 122.554 120.200 -0.082 0.000 2.070 262 E HA -0.310 4.040 4.350 -0.001 0.000 0.197 262 E C 1.265 177.823 176.600 -0.071 0.000 1.004 262 E CA 1.869 58.221 56.400 -0.080 0.000 0.805 262 E CB -0.151 29.519 29.700 -0.049 0.000 0.744 262 E HN 0.555 nan 8.360 nan 0.000 0.451 263 D N 0.111 120.485 120.400 -0.044 0.000 2.178 263 D HA -0.228 4.412 4.640 -0.001 0.000 0.201 263 D C 1.777 178.066 176.300 -0.018 0.000 0.980 263 D CA 1.245 55.232 54.000 -0.022 0.000 0.842 263 D CB -0.501 40.296 40.800 -0.006 0.000 0.948 263 D HN 0.350 nan 8.370 nan 0.000 0.472 264 E N -0.708 119.465 120.200 -0.045 0.000 2.122 264 E HA -0.048 4.302 4.350 -0.001 0.000 0.190 264 E C 1.990 178.489 176.600 -0.168 0.000 0.977 264 E CA -0.023 56.363 56.400 -0.024 0.000 0.820 264 E CB -0.012 29.686 29.700 -0.003 0.000 0.770 264 E HN 0.151 nan 8.360 nan 0.000 0.462 265 L N 1.439 122.448 121.223 -0.356 0.000 2.362 265 L HA -0.114 4.225 4.340 -0.001 0.000 0.219 265 L C 1.813 178.570 176.870 -0.188 0.000 1.134 265 L CA 1.360 55.879 54.840 -0.536 0.000 0.807 265 L CB -0.126 41.666 42.059 -0.445 0.000 0.927 265 L HN -0.072 nan 8.230 nan 0.000 0.447 266 K N -1.067 119.293 120.400 -0.068 0.000 2.097 266 K HA -0.053 4.267 4.320 -0.001 0.000 0.205 266 K C 1.967 178.617 176.600 0.083 0.000 1.050 266 K CA 1.575 57.867 56.287 0.009 0.000 0.938 266 K CB -0.683 31.823 32.500 0.010 0.000 0.718 266 K HN 0.339 nan 8.250 nan 0.000 0.442 267 T N 0.454 115.095 114.554 0.145 0.000 2.708 267 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 267 T C 0.312 175.189 174.700 0.296 0.000 1.037 267 T CA 0.576 62.804 62.100 0.214 0.000 1.146 267 T CB -0.186 68.837 68.868 0.259 0.000 0.865 267 T HN 0.159 nan 8.240 nan 0.000 0.435 268 W N 2.335 123.637 121.300 0.002 0.000 2.377 268 W HA 0.207 4.867 4.660 -0.001 0.000 0.341 268 W C -2.331 174.186 176.519 -0.003 0.000 1.240 268 W CA -2.417 54.927 57.345 -0.002 0.000 1.311 268 W CB -1.041 28.418 29.460 -0.002 0.000 1.175 268 W HN 0.081 nan 8.180 nan 0.000 0.571 269 P HA -0.073 nan 4.420 nan 0.000 0.267 269 P C 1.003 178.367 177.300 0.106 0.000 1.200 269 P CA 0.004 63.156 63.100 0.087 0.000 0.772 269 P CB 0.634 32.347 31.700 0.021 0.000 0.855 270 K N 2.794 123.238 120.400 0.073 0.000 2.360 270 K HA -0.136 4.183 4.320 -0.001 0.000 0.201 270 K C 0.471 177.105 176.600 0.056 0.000 1.046 270 K CA 1.591 57.917 56.287 0.065 0.000 0.945 270 K CB -0.878 31.650 32.500 0.046 0.000 0.750 270 K HN 0.445 nan 8.250 nan 0.000 0.464 271 N N 1.118 119.843 118.700 0.042 0.000 2.295 271 N HA 0.078 4.818 4.740 -0.001 0.000 0.221 271 N C -0.305 175.216 175.510 0.019 0.000 1.129 271 N CA -0.222 52.843 53.050 0.025 0.000 0.836 271 N CB -0.057 38.435 38.487 0.008 0.000 1.040 271 N HN 0.211 nan 8.380 nan 0.000 0.494 272 I N 0.835 121.439 120.570 0.056 0.000 2.411 272 I HA 0.227 4.397 4.170 -0.001 0.000 0.284 272 I C -0.430 175.741 176.117 0.090 0.000 1.012 272 I CA -0.587 60.756 61.300 0.072 0.000 1.119 272 I CB 1.432 39.530 38.000 0.164 0.000 1.261 272 I HN -0.085 nan 8.210 nan 0.000 0.448 273 E N 5.336 125.539 120.200 0.006 0.000 2.191 273 E HA 0.494 4.844 4.350 -0.001 0.000 0.274 273 E C -1.089 175.502 176.600 -0.016 0.000 0.948 273 E CA -0.839 55.578 56.400 0.028 0.000 0.802 273 E CB 3.094 32.827 29.700 0.055 0.000 1.137 273 E HN 0.216 nan 8.360 nan 0.000 0.397 274 V N 3.303 123.269 119.914 0.088 0.000 2.328 274 V HA 0.184 4.303 4.120 -0.001 0.000 0.278 274 V C -0.947 175.314 176.094 0.279 0.000 1.021 274 V CA -0.735 61.616 62.300 0.085 0.000 0.838 274 V CB 0.220 32.037 31.823 -0.010 0.000 0.999 274 V HN 0.579 nan 8.190 nan 0.000 0.447 275 W N 3.591 124.883 121.300 -0.013 0.000 2.390 275 W HA 0.452 5.111 4.660 -0.001 0.000 0.312 275 W C 0.458 176.951 176.519 -0.044 0.000 1.123 275 W CA -1.238 56.091 57.345 -0.026 0.000 1.202 275 W CB 0.736 30.187 29.460 -0.015 0.000 1.251 275 W HN 0.528 nan 8.180 nan 0.000 0.511 276 N N 4.969 123.745 118.700 0.127 0.000 2.918 276 N HA 0.244 4.983 4.740 -0.001 0.000 0.270 276 N C -2.744 172.736 175.510 -0.051 0.000 1.536 276 N CA -1.968 51.093 53.050 0.018 0.000 0.877 276 N CB 0.829 39.301 38.487 -0.025 0.000 1.190 276 N HN -0.022 nan 8.380 nan 0.000 0.492 277 P HA 0.106 nan 4.420 nan 0.000 0.271 277 P C 0.343 177.537 177.300 -0.177 0.000 1.216 277 P CA -0.085 62.956 63.100 -0.098 0.000 0.771 277 P CB 1.587 33.269 31.700 -0.030 0.000 0.864 278 A N 3.778 126.382 122.820 -0.359 0.000 1.854 278 A HA 0.067 4.387 4.320 -0.001 0.000 0.214 278 A C 0.657 177.897 177.584 -0.573 0.000 1.192 278 A CA 1.237 52.876 52.037 -0.663 0.000 0.611 278 A CB -0.725 17.507 19.000 -1.280 0.000 0.832 278 A HN 0.551 nan 8.150 nan 0.000 0.442 279 F N -0.765 119.186 119.950 0.002 0.000 2.639 279 F HA 0.586 5.113 4.527 -0.000 0.000 0.339 279 F C -0.475 175.332 175.800 0.011 0.000 1.071 279 F CA -1.562 56.444 58.000 0.010 0.000 0.994 279 F CB 0.928 39.929 39.000 0.000 0.000 1.341 279 F HN 0.229 nan 8.300 nan 0.000 0.498 280 D N -1.309 119.235 120.400 0.240 0.000 2.531 280 D HA 0.584 5.224 4.640 -0.001 0.000 0.244 280 D C -1.536 174.820 176.300 0.094 0.000 1.090 280 D CA -0.719 53.359 54.000 0.131 0.000 0.989 280 D CB 1.615 42.471 40.800 0.094 0.000 1.433 280 D HN 0.267 nan 8.370 nan 0.000 0.492 281 V N 0.354 120.299 119.914 0.052 0.000 2.384 281 V HA 0.453 4.572 4.120 -0.001 0.000 0.287 281 V C -0.019 176.079 176.094 0.006 0.000 1.020 281 V CA -0.576 61.730 62.300 0.010 0.000 0.850 281 V CB 1.302 33.118 31.823 -0.011 0.000 0.987 281 V HN 0.647 nan 8.190 nan 0.000 0.436 282 T N 8.164 122.715 114.554 -0.004 0.000 2.743 282 T HA 0.345 4.695 4.350 -0.001 0.000 0.293 282 T C -2.480 172.187 174.700 -0.055 0.000 0.945 282 T CA -1.041 61.067 62.100 0.013 0.000 1.030 282 T CB 1.301 70.188 68.868 0.032 0.000 0.912 282 T HN 0.423 nan 8.240 nan 0.000 0.483 283 P HA 0.097 nan 4.420 nan 0.000 0.268 283 P C -1.625 175.551 177.300 -0.207 0.000 1.205 283 P CA -1.408 61.534 63.100 -0.264 0.000 0.771 283 P CB 0.252 31.605 31.700 -0.579 0.000 0.858 284 P HA -0.219 nan 4.420 nan 0.000 0.218 284 P C 1.091 178.366 177.300 -0.042 0.000 1.148 284 P CA 1.618 64.684 63.100 -0.057 0.000 0.822 284 P CB -0.161 31.542 31.700 0.005 0.000 0.784 285 E N -1.028 119.101 120.200 -0.119 0.000 2.463 285 E HA -0.175 4.175 4.350 -0.001 0.000 0.201 285 E C 0.636 177.326 176.600 0.151 0.000 1.045 285 E CA 0.944 57.321 56.400 -0.038 0.000 0.872 285 E CB -0.721 28.918 29.700 -0.103 0.000 0.797 285 E HN 0.322 nan 8.360 nan 0.000 0.538 286 Y N 0.495 120.775 120.300 -0.033 0.000 2.507 286 Y HA 0.344 4.893 4.550 -0.000 0.000 0.254 286 Y C 0.520 176.370 175.900 -0.083 0.000 1.171 286 Y CA -1.012 57.060 58.100 -0.047 0.000 1.238 286 Y CB 0.667 39.105 38.460 -0.037 0.000 1.148 286 Y HN -0.098 nan 8.280 nan 0.000 0.525 287 V N 0.244 120.180 119.914 0.038 0.000 2.525 287 V HA 0.370 4.489 4.120 -0.001 0.000 0.299 287 V C 0.342 176.334 176.094 -0.169 0.000 1.034 287 V CA -0.494 61.756 62.300 -0.084 0.000 0.863 287 V CB 1.705 33.482 31.823 -0.077 0.000 0.999 287 V HN 0.065 nan 8.190 nan 0.000 0.423 288 D N 3.961 124.139 120.400 -0.370 0.000 2.091 288 D HA 0.018 4.658 4.640 -0.001 0.000 0.199 288 D C 0.645 176.697 176.300 -0.413 0.000 0.980 288 D CA 2.279 55.938 54.000 -0.568 0.000 0.831 288 D CB 0.568 40.492 40.800 -1.459 0.000 0.987 288 D HN 0.666 nan 8.370 nan 0.000 0.460 289 V N -1.964 117.715 119.914 -0.391 0.000 3.114 289 V HA 0.540 4.659 4.120 -0.001 0.000 0.308 289 V C -0.936 175.080 176.094 -0.129 0.000 1.168 289 V CA -1.085 61.103 62.300 -0.186 0.000 1.015 289 V CB 2.682 34.474 31.823 -0.052 0.000 1.050 289 V HN -0.105 nan 8.190 nan 0.000 0.433 290 I N 2.818 123.343 120.570 -0.074 0.000 2.378 290 I HA 0.492 4.662 4.170 -0.001 0.000 0.291 290 I C -0.656 175.451 176.117 -0.017 0.000 0.992 290 I CA -0.602 60.679 61.300 -0.032 0.000 1.154 290 I CB 1.934 39.959 38.000 0.041 0.000 1.315 290 I HN 0.548 nan 8.210 nan 0.000 0.448 291 I N 6.171 126.737 120.570 -0.006 0.000 2.291 291 I HA 0.177 4.347 4.170 -0.001 0.000 0.290 291 I C 0.737 176.854 176.117 0.001 0.000 1.050 291 I CA -0.135 61.165 61.300 0.000 0.000 1.245 291 I CB 0.795 38.827 38.000 0.053 0.000 1.405 291 I HN 0.608 nan 8.210 nan 0.000 0.478 292 T N 1.204 115.725 114.554 -0.055 0.000 2.910 292 T HA 0.257 4.606 4.350 -0.001 0.000 0.279 292 T C 0.905 175.594 174.700 -0.018 0.000 0.989 292 T CA -0.707 61.369 62.100 -0.041 0.000 0.968 292 T CB 1.461 70.276 68.868 -0.087 0.000 1.135 292 T HN 0.597 nan 8.240 nan 0.000 0.562 293 E N -0.092 120.111 120.200 0.005 0.000 2.476 293 E HA 0.028 4.378 4.350 -0.001 0.000 0.191 293 E C 0.920 177.613 176.600 0.156 0.000 1.064 293 E CA 0.142 56.611 56.400 0.116 0.000 0.866 293 E CB -0.101 29.621 29.700 0.036 0.000 0.952 293 E HN 0.715 nan 8.360 nan 0.000 0.492 294 R N 0.057 120.533 120.500 -0.040 0.000 2.572 294 R HA 0.369 4.708 4.340 -0.001 0.000 0.370 294 R C 0.098 176.153 176.300 -0.409 0.000 1.005 294 R CA 0.295 56.342 56.100 -0.088 0.000 1.146 294 R CB 1.373 31.616 30.300 -0.095 0.000 1.390 294 R HN 0.242 nan 8.270 nan 0.000 0.553 295 G N 0.873 109.091 108.800 -0.970 0.000 2.355 295 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.619 295 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.619 295 G C -1.208 173.270 174.900 -0.702 0.000 1.337 295 G CA -1.085 43.242 45.100 -1.287 0.000 0.993 295 G HN 0.014 nan 8.290 nan 0.000 0.599 296 I N 1.363 121.643 120.570 -0.483 0.000 2.331 296 I HA 0.571 4.741 4.170 -0.001 0.000 0.292 296 I C 0.761 176.787 176.117 -0.151 0.000 0.998 296 I CA -0.692 60.482 61.300 -0.209 0.000 1.267 296 I CB 1.031 38.989 38.000 -0.069 0.000 1.386 296 I HN 0.650 nan 8.210 nan 0.000 0.476 297 I N 4.690 125.183 120.570 -0.129 0.000 3.042 297 I HA 0.698 4.868 4.170 -0.001 0.000 0.310 297 I C -2.894 173.124 176.117 -0.165 0.000 1.117 297 I CA -2.836 58.377 61.300 -0.144 0.000 1.003 297 I CB 2.112 40.012 38.000 -0.167 0.000 1.228 297 I HN 0.170 nan 8.210 nan 0.000 0.443 298 P HA 0.322 nan 4.420 nan 0.000 0.275 298 P C -2.261 174.769 177.300 -0.449 0.000 1.228 298 P CA -1.255 61.573 63.100 -0.454 0.000 0.786 298 P CB 0.387 31.560 31.700 -0.879 0.000 0.927 299 P HA -0.216 nan 4.420 nan 0.000 0.215 299 P C 1.028 178.285 177.300 -0.073 0.000 1.163 299 P CA 1.672 64.703 63.100 -0.114 0.000 0.894 299 P CB -0.649 31.034 31.700 -0.028 0.000 0.791 300 Y N -2.028 118.280 120.300 0.013 0.000 2.716 300 Y HA 0.283 4.833 4.550 -0.001 0.000 0.302 300 Y C 1.825 177.742 175.900 0.029 0.000 1.160 300 Y CA 0.220 58.330 58.100 0.016 0.000 1.362 300 Y CB -1.647 36.815 38.460 0.004 0.000 0.988 300 Y HN -0.141 nan 8.280 nan 0.000 0.546 301 A N 0.637 123.347 122.820 -0.184 0.000 2.251 301 A HA 0.411 4.731 4.320 -0.001 0.000 0.209 301 A C 2.289 179.846 177.584 -0.044 0.000 1.187 301 A CA 0.548 52.518 52.037 -0.111 0.000 0.823 301 A CB -0.784 18.086 19.000 -0.217 0.000 0.846 301 A HN 0.560 nan 8.150 nan 0.000 0.486 302 A N 0.530 123.386 122.820 0.060 0.000 1.958 302 A HA -0.220 4.100 4.320 -0.001 0.000 0.221 302 A C 2.031 179.639 177.584 0.039 0.000 1.178 302 A CA 1.667 53.810 52.037 0.176 0.000 0.642 302 A CB -0.579 18.650 19.000 0.382 0.000 0.816 302 A HN 0.661 nan 8.150 nan 0.000 0.453 303 I N -0.741 119.854 120.570 0.041 0.000 2.361 303 I HA -0.217 3.952 4.170 -0.001 0.000 0.251 303 I C 1.388 177.551 176.117 0.076 0.000 1.133 303 I CA 1.803 63.130 61.300 0.044 0.000 1.413 303 I CB -0.192 37.885 38.000 0.128 0.000 1.073 303 I HN 0.290 nan 8.210 nan 0.000 0.424 304 D N 0.719 121.130 120.400 0.019 0.000 2.162 304 D HA -0.091 4.549 4.640 -0.001 0.000 0.203 304 D C 2.266 178.519 176.300 -0.079 0.000 0.967 304 D CA 1.188 55.184 54.000 -0.006 0.000 0.840 304 D CB 0.040 40.823 40.800 -0.027 0.000 0.972 304 D HN 0.424 nan 8.370 nan 0.000 0.482 305 I N 0.891 121.348 120.570 -0.187 0.000 2.315 305 I HA -0.213 3.957 4.170 -0.001 0.000 0.248 305 I C 2.416 178.403 176.117 -0.217 0.000 1.117 305 I CA 0.601 61.711 61.300 -0.317 0.000 1.404 305 I CB -0.124 37.469 38.000 -0.678 0.000 1.071 305 I HN -0.032 nan 8.210 nan 0.000 0.419 306 L N 0.172 121.356 121.223 -0.065 0.000 2.046 306 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 306 L C 2.783 179.737 176.870 0.139 0.000 1.077 306 L CA 1.493 56.400 54.840 0.112 0.000 0.747 306 L CB -0.596 41.445 42.059 -0.029 0.000 0.896 306 L HN 0.179 nan 8.230 nan 0.000 0.432 307 R N -0.052 120.530 120.500 0.136 0.000 2.070 307 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 307 R C 2.294 178.579 176.300 -0.024 0.000 1.138 307 R CA 1.660 57.817 56.100 0.095 0.000 0.936 307 R CB -0.246 30.116 30.300 0.103 0.000 0.839 307 R HN 0.409 nan 8.270 nan 0.000 0.429 308 E N -0.031 120.134 120.200 -0.057 0.000 2.047 308 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 308 E C 1.984 178.495 176.600 -0.149 0.000 0.987 308 E CA 1.199 57.550 56.400 -0.081 0.000 0.799 308 E CB 0.023 29.672 29.700 -0.085 0.000 0.752 308 E HN 0.227 nan 8.360 nan 0.000 0.449 309 E N -0.227 119.792 120.200 -0.302 0.000 2.076 309 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 309 E C 0.792 177.044 176.600 -0.580 0.000 0.979 309 E CA 0.955 57.038 56.400 -0.529 0.000 0.807 309 E CB 0.161 29.256 29.700 -1.007 0.000 0.761 309 E HN 0.148 nan 8.360 nan 0.000 0.454 310 F N -1.027 118.970 119.950 0.079 0.000 2.683 310 F HA 0.414 4.941 4.527 -0.001 0.000 0.306 310 F C 0.934 176.626 175.800 -0.179 0.000 1.102 310 F CA -0.008 58.027 58.000 0.060 0.000 1.244 310 F CB 0.761 39.854 39.000 0.154 0.000 1.029 310 F HN 0.044 nan 8.300 nan 0.000 0.545 311 G N 1.066 109.679 108.800 -0.311 0.000 2.372 311 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.297 311 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.297 311 G C -0.281 174.511 174.900 -0.179 0.000 1.005 311 G CA -0.104 44.581 45.100 -0.691 0.000 1.173 311 G HN 0.477 nan 8.290 nan 0.000 0.511 312 W N 1.116 122.278 121.300 -0.230 0.000 2.351 312 W HA 0.718 5.378 4.660 0.000 0.000 0.311 312 W C 0.043 176.435 176.519 -0.212 0.000 1.168 312 W CA -0.187 56.938 57.345 -0.367 0.000 1.200 312 W CB 1.086 30.352 29.460 -0.324 0.000 1.221 312 W HN 0.774 nan 8.180 nan 0.000 0.519 313 A N 6.242 128.498 122.820 -0.941 0.000 2.479 313 A HA 0.451 4.770 4.320 -0.001 0.000 0.296 313 A C 0.031 176.918 177.584 -1.162 0.000 1.121 313 A CA -0.735 50.837 52.037 -0.775 0.000 0.743 313 A CB 1.475 20.320 19.000 -0.258 0.000 1.323 313 A HN 0.904 nan 8.150 nan 0.000 0.415 314 L N 0.355 121.097 121.223 -0.801 0.000 1.921 314 L HA -0.043 4.296 4.340 -0.001 0.000 0.219 314 L C 1.344 178.040 176.870 -0.290 0.000 1.081 314 L CA 1.427 55.924 54.840 -0.571 0.000 0.771 314 L CB -0.195 41.698 42.059 -0.276 0.000 0.888 314 L HN 0.828 nan 8.230 nan 0.000 0.433 315 K N 0.145 120.450 120.400 -0.159 0.000 2.253 315 K HA -0.111 4.209 4.320 -0.001 0.000 0.273 315 K C -1.080 175.506 176.600 -0.023 0.000 1.118 315 K CA 0.188 56.435 56.287 -0.065 0.000 1.100 315 K CB -0.191 32.276 32.500 -0.054 0.000 0.932 315 K HN 0.094 nan 8.250 nan 0.000 0.433 316 Y N 1.909 122.108 120.300 -0.168 0.000 2.549 316 Y HA 0.393 4.942 4.550 -0.001 0.000 0.339 316 Y C -0.484 175.358 175.900 -0.098 0.000 1.053 316 Y CA -0.627 57.379 58.100 -0.157 0.000 1.105 316 Y CB 1.879 40.236 38.460 -0.173 0.000 1.258 316 Y HN 0.556 nan 8.280 nan 0.000 0.478 317 T N 1.523 115.561 114.554 -0.861 0.000 3.105 317 T HA 0.291 4.641 4.350 -0.001 0.000 0.321 317 T C -0.983 173.008 174.700 -1.182 0.000 1.135 317 T CA -1.065 60.597 62.100 -0.728 0.000 1.053 317 T CB 1.482 70.118 68.868 -0.387 0.000 1.133 317 T HN 0.501 nan 8.240 nan 0.000 0.463 318 E N 3.439 123.026 120.200 -1.021 0.000 2.467 318 E HA 0.140 4.490 4.350 -0.001 0.000 0.264 318 E C -1.249 174.844 176.600 -0.845 0.000 1.020 318 E CA -1.550 54.158 56.400 -1.153 0.000 0.945 318 E CB 0.633 29.416 29.700 -1.528 0.000 0.942 318 E HN 0.459 nan 8.360 nan 0.000 0.449 319 P HA -0.039 nan 4.420 nan 0.000 0.242 319 P C -0.243 177.083 177.300 0.042 0.000 1.197 319 P CA 0.700 63.759 63.100 -0.068 0.000 0.765 319 P CB -0.200 31.649 31.700 0.247 0.000 0.936 320 W N -1.333 119.857 121.300 -0.184 0.000 2.506 320 W HA 0.560 5.220 4.660 -0.000 0.000 0.394 320 W C -0.007 176.342 176.519 -0.282 0.000 0.920 320 W CA -0.698 56.464 57.345 -0.306 0.000 2.221 320 W CB -0.093 29.173 29.460 -0.323 0.000 1.197 320 W HN -0.316 nan 8.180 nan 0.000 0.627 321 E N 0.489 120.516 120.200 -0.289 0.000 2.524 321 E HA 0.164 4.514 4.350 -0.001 0.000 0.219 321 E C -0.141 176.363 176.600 -0.160 0.000 0.776 321 E CA -0.605 55.665 56.400 -0.218 0.000 0.944 321 E CB 0.481 30.000 29.700 -0.302 0.000 1.719 321 E HN -0.166 nan 8.360 nan 0.000 0.384 322 D N 0.000 120.324 120.400 -0.127 0.000 6.856 322 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 322 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 322 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683