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 3a9c_1_E 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 ETMLGQLVEI 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 0.000 177.564 177.584 -0.034 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 V N 0.295 120.179 119.914 -0.049 0.000 2.686 3 V HA 0.649 4.769 4.120 0.000 0.000 0.295 3 V C 0.871 176.941 176.094 -0.039 0.000 1.055 3 V CA -0.191 62.075 62.300 -0.057 0.000 1.050 3 V CB 0.732 32.509 31.823 -0.077 0.000 0.984 3 V HN 1.271 nan 8.190 nan 0.000 0.482 4 V N 2.471 122.364 119.914 -0.035 0.000 2.999 4 V HA 0.207 4.328 4.120 0.000 0.000 0.307 4 V C 1.654 177.730 176.094 -0.029 0.000 1.084 4 V CA 0.278 62.563 62.300 -0.025 0.000 1.155 4 V CB 0.199 32.008 31.823 -0.023 0.000 0.975 4 V HN 1.096 nan 8.190 nan 0.000 0.490 5 K N 1.216 121.604 120.400 -0.020 0.000 2.074 5 K HA -0.242 4.078 4.320 0.000 0.000 0.209 5 K C 1.860 178.449 176.600 -0.019 0.000 1.048 5 K CA 2.558 58.835 56.287 -0.017 0.000 0.926 5 K CB -0.031 32.463 32.500 -0.009 0.000 0.713 5 K HN 0.933 nan 8.250 nan 0.000 0.444 6 E N 0.069 120.256 120.200 -0.021 0.000 2.204 6 E HA -0.131 4.219 4.350 0.000 0.000 0.195 6 E C 1.824 178.408 176.600 -0.027 0.000 0.990 6 E CA 0.897 57.286 56.400 -0.018 0.000 0.821 6 E CB 0.025 29.709 29.700 -0.027 0.000 0.750 6 E HN 0.087 nan 8.360 nan 0.000 0.477 7 V N 0.508 120.394 119.914 -0.046 0.000 2.453 7 V HA -0.180 3.940 4.120 0.000 0.000 0.247 7 V C 1.981 178.046 176.094 -0.048 0.000 1.048 7 V CA 1.271 63.536 62.300 -0.058 0.000 1.049 7 V CB -0.311 31.465 31.823 -0.078 0.000 0.672 7 V HN 0.281 nan 8.190 nan 0.000 0.457 8 L N -0.642 120.557 121.223 -0.041 0.000 2.217 8 L HA -0.097 4.243 4.340 0.000 0.000 0.211 8 L C 2.399 179.254 176.870 -0.025 0.000 1.107 8 L CA 1.117 55.935 54.840 -0.037 0.000 0.783 8 L CB -0.453 41.586 42.059 -0.033 0.000 0.919 8 L HN 0.342 nan 8.230 nan 0.000 0.442 9 E N 0.795 120.986 120.200 -0.016 0.000 2.015 9 E HA -0.185 4.166 4.350 0.000 0.000 0.191 9 E C 2.268 178.867 176.600 -0.001 0.000 0.991 9 E CA 1.251 57.648 56.400 -0.004 0.000 0.802 9 E CB -0.042 29.662 29.700 0.007 0.000 0.759 9 E HN 0.338 nan 8.360 nan 0.000 0.447 10 I N 0.847 121.420 120.570 0.006 0.000 2.208 10 I HA -0.307 3.864 4.170 0.000 0.000 0.245 10 I C 2.386 178.496 176.117 -0.011 0.000 1.097 10 I CA 1.005 62.313 61.300 0.013 0.000 1.363 10 I CB -0.268 37.754 38.000 0.035 0.000 1.051 10 I HN 0.145 nan 8.210 nan 0.000 0.413 11 A N 0.254 123.057 122.820 -0.028 0.000 1.940 11 A HA -0.276 4.044 4.320 0.000 0.000 0.219 11 A C 2.221 179.781 177.584 -0.039 0.000 1.176 11 A CA 2.137 54.147 52.037 -0.045 0.000 0.631 11 A CB -0.518 18.447 19.000 -0.058 0.000 0.814 11 A HN 0.413 nan 8.150 nan 0.000 0.446 12 E N 0.143 120.325 120.200 -0.030 0.000 2.152 12 E HA -0.092 4.258 4.350 0.000 0.000 0.192 12 E C 1.918 178.505 176.600 -0.021 0.000 0.983 12 E CA 1.443 57.827 56.400 -0.026 0.000 0.818 12 E CB -0.182 29.505 29.700 -0.021 0.000 0.758 12 E HN 0.601 nan 8.360 nan 0.000 0.467 13 K N -0.158 120.233 120.400 -0.014 0.000 2.148 13 K HA -0.033 4.287 4.320 0.000 0.000 0.204 13 K C 2.042 178.634 176.600 -0.013 0.000 1.050 13 K CA 1.259 57.541 56.287 -0.010 0.000 0.942 13 K CB -0.091 32.408 32.500 -0.001 0.000 0.724 13 K HN 0.248 nan 8.250 nan 0.000 0.446 14 I N 0.886 121.445 120.570 -0.020 0.000 2.439 14 I HA -0.216 3.954 4.170 0.000 0.000 0.251 14 I C 2.472 178.570 176.117 -0.033 0.000 1.139 14 I CA 0.912 62.197 61.300 -0.025 0.000 1.438 14 I CB -0.075 37.905 38.000 -0.033 0.000 1.085 14 I HN 0.125 nan 8.210 nan 0.000 0.427 15 K N 1.801 122.178 120.400 -0.038 0.000 2.031 15 K HA -0.170 4.151 4.320 0.000 0.000 0.205 15 K C 1.559 178.140 176.600 -0.032 0.000 1.049 15 K CA 1.844 58.106 56.287 -0.042 0.000 0.939 15 K CB -0.058 32.415 32.500 -0.046 0.000 0.717 15 K HN 0.348 nan 8.250 nan 0.000 0.438 16 N N 0.589 119.274 118.700 -0.025 0.000 2.383 16 N HA -0.029 4.712 4.740 0.000 0.000 0.192 16 N C -0.141 175.361 175.510 -0.015 0.000 1.141 16 N CA 0.306 53.344 53.050 -0.019 0.000 0.851 16 N CB -0.266 38.211 38.487 -0.016 0.000 0.976 16 N HN 0.232 nan 8.380 nan 0.000 0.465 17 M N -0.939 118.652 119.600 -0.014 0.000 2.537 17 M HA -0.232 4.249 4.480 0.000 0.000 0.205 17 M C 0.152 176.450 176.300 -0.004 0.000 0.450 17 M CA 0.637 55.932 55.300 -0.008 0.000 0.553 17 M CB -1.578 31.018 32.600 -0.007 0.000 2.046 17 M HN 0.317 nan 8.290 nan 0.000 0.797 18 E N 0.255 120.453 120.200 -0.004 0.000 2.285 18 E HA 0.115 4.465 4.350 0.000 0.000 0.194 18 E C 0.348 176.948 176.600 0.002 0.000 0.997 18 E CA 0.637 57.036 56.400 -0.001 0.000 0.845 18 E CB 0.379 30.078 29.700 -0.001 0.000 0.782 18 E HN 0.618 nan 8.360 nan 0.000 0.491 19 I N 1.559 122.130 120.570 0.001 0.000 2.382 19 I HA 0.316 4.486 4.170 0.000 0.000 0.286 19 I C -0.207 175.914 176.117 0.007 0.000 1.002 19 I CA -0.417 60.886 61.300 0.004 0.000 1.135 19 I CB 1.354 39.356 38.000 0.003 0.000 1.288 19 I HN -0.160 nan 8.210 nan 0.000 0.448 20 R N 3.688 124.197 120.500 0.014 0.000 2.855 20 R HA 0.855 5.196 4.340 0.000 0.000 0.266 20 R C -0.673 175.647 176.300 0.033 0.000 1.034 20 R CA -1.137 54.977 56.100 0.022 0.000 0.944 20 R CB 2.240 32.554 30.300 0.023 0.000 1.219 20 R HN 0.805 nan 8.270 nan 0.000 0.474 21 G N -0.406 108.421 108.800 0.046 0.000 2.788 21 G HA2 0.040 4.000 3.960 0.000 0.000 0.686 21 G HA3 0.040 4.000 3.960 0.000 0.000 0.686 21 G C 0.339 175.286 174.900 0.077 0.000 1.147 21 G CA -0.308 44.829 45.100 0.063 0.000 0.755 21 G HN 0.717 nan 8.290 nan 0.000 0.634 22 A N 0.886 123.775 122.820 0.114 0.000 1.940 22 A HA 0.221 4.541 4.320 0.000 0.000 0.219 22 A C 2.784 180.482 177.584 0.190 0.000 1.176 22 A CA 2.882 55.025 52.037 0.178 0.000 0.631 22 A CB -0.800 18.342 19.000 0.236 0.000 0.814 22 A HN 2.350 nan 8.150 nan 0.000 0.446 23 G N -0.366 108.546 108.800 0.186 0.000 2.414 23 G HA2 -0.184 3.777 3.960 0.000 0.000 0.215 23 G HA3 -0.184 3.777 3.960 0.000 0.000 0.215 23 G C 1.675 176.573 174.900 -0.005 0.000 1.188 23 G CA 0.976 46.142 45.100 0.110 0.000 0.783 23 G HN 0.568 nan 8.290 nan 0.000 0.537 24 K N 0.027 120.439 120.400 0.019 0.000 2.057 24 K HA 0.061 4.381 4.320 0.000 0.000 0.207 24 K C 2.444 179.045 176.600 0.001 0.000 1.049 24 K CA 0.892 57.181 56.287 0.003 0.000 0.931 24 K CB -0.252 32.254 32.500 0.010 0.000 0.714 24 K HN 0.309 nan 8.250 nan 0.000 0.440 25 I N 1.267 121.842 120.570 0.008 0.000 2.163 25 I HA -0.308 3.862 4.170 0.000 0.000 0.243 25 I C 2.600 178.711 176.117 -0.010 0.000 1.085 25 I CA 1.205 62.506 61.300 0.002 0.000 1.347 25 I CB -0.476 37.530 38.000 0.010 0.000 1.044 25 I HN 0.170 nan 8.210 nan 0.000 0.408 26 A N 0.962 123.762 122.820 -0.034 0.000 1.858 26 A HA -0.219 4.101 4.320 0.000 0.000 0.216 26 A C 2.414 180.065 177.584 0.111 0.000 1.190 26 A CA 1.628 53.648 52.037 -0.028 0.000 0.617 26 A CB -0.664 18.182 19.000 -0.256 0.000 0.827 26 A HN 0.301 nan 8.150 nan 0.000 0.443 27 R N -0.358 120.189 120.500 0.079 0.000 2.091 27 R HA -0.090 4.251 4.340 0.000 0.000 0.238 27 R C 2.543 178.911 176.300 0.113 0.000 1.136 27 R CA 1.580 57.753 56.100 0.122 0.000 0.959 27 R CB -0.419 29.887 30.300 0.010 0.000 0.856 27 R HN 0.517 nan 8.270 nan 0.000 0.437 28 S N 0.615 116.353 115.700 0.063 0.000 2.368 28 S HA -0.108 4.362 4.470 0.000 0.000 0.224 28 S C 2.060 176.713 174.600 0.088 0.000 1.029 28 S CA 1.167 59.420 58.200 0.087 0.000 0.988 28 S CB -0.107 63.119 63.200 0.043 0.000 0.838 28 S HN 0.477 nan 8.310 nan 0.000 0.462 29 A N 1.484 124.316 122.820 0.020 0.000 1.933 29 A HA 0.117 4.438 4.320 0.000 0.000 0.218 29 A C 2.321 179.876 177.584 -0.047 0.000 1.175 29 A CA 1.677 53.690 52.037 -0.040 0.000 0.628 29 A CB -0.979 17.968 19.000 -0.089 0.000 0.814 29 A HN 0.509 nan 8.150 nan 0.000 0.444 30 A N -1.779 121.026 122.820 -0.026 0.000 1.930 30 A HA -0.074 4.246 4.320 0.000 0.000 0.217 30 A C 2.121 179.760 177.584 0.093 0.000 1.175 30 A CA 1.552 53.579 52.037 -0.015 0.000 0.627 30 A CB -0.746 18.277 19.000 0.039 0.000 0.815 30 A HN 0.644 nan 8.150 nan 0.000 0.443 31 Y N 0.718 121.025 120.300 0.012 0.000 2.274 31 Y HA -0.048 4.502 4.550 0.000 0.000 0.290 31 Y C 2.585 178.485 175.900 0.000 0.000 1.145 31 Y CA 0.678 58.789 58.100 0.019 0.000 1.203 31 Y CB -0.465 38.008 38.460 0.020 0.000 0.984 31 Y HN 0.318 nan 8.280 nan 0.000 0.533 32 A N 0.001 122.810 122.820 -0.018 0.000 1.902 32 A HA -0.144 4.176 4.320 0.000 0.000 0.217 32 A C 2.291 179.794 177.584 -0.135 0.000 1.181 32 A CA 1.750 53.726 52.037 -0.102 0.000 0.623 32 A CB -1.043 17.919 19.000 -0.062 0.000 0.818 32 A HN 0.501 nan 8.150 nan 0.000 0.443 33 L N -0.950 120.212 121.223 -0.101 0.000 2.093 33 L HA -0.220 4.120 4.340 0.000 0.000 0.208 33 L C 2.879 179.712 176.870 -0.062 0.000 1.085 33 L CA 1.671 56.458 54.840 -0.087 0.000 0.755 33 L CB -0.542 41.478 42.059 -0.065 0.000 0.904 33 L HN 0.587 nan 8.230 nan 0.000 0.435 34 Q N 0.514 120.265 119.800 -0.080 0.000 2.050 34 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 34 Q C 2.385 178.302 176.000 -0.137 0.000 0.980 34 Q CA 1.537 57.293 55.803 -0.079 0.000 0.840 34 Q CB -0.021 28.663 28.738 -0.090 0.000 0.898 34 Q HN 0.512 nan 8.270 nan 0.000 0.424 35 L N 0.339 121.397 121.223 -0.275 0.000 2.046 35 L HA -0.208 4.132 4.340 0.000 0.000 0.208 35 L C 2.640 179.452 176.870 -0.097 0.000 1.077 35 L CA 1.228 55.924 54.840 -0.239 0.000 0.747 35 L CB -0.428 41.435 42.059 -0.327 0.000 0.896 35 L HN 0.318 nan 8.230 nan 0.000 0.432 36 Q N 0.382 120.137 119.800 -0.075 0.000 2.170 36 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 36 Q C 2.066 178.127 176.000 0.102 0.000 0.976 36 Q CA 2.007 57.799 55.803 -0.019 0.000 0.858 36 Q CB -0.141 28.555 28.738 -0.071 0.000 0.907 36 Q HN 0.439 nan 8.270 nan 0.000 0.433 37 A N -0.216 122.688 122.820 0.141 0.000 2.021 37 A HA -0.046 4.274 4.320 0.000 0.000 0.216 37 A C 1.797 179.470 177.584 0.149 0.000 1.163 37 A CA 1.035 53.270 52.037 0.330 0.000 0.676 37 A CB -0.249 18.960 19.000 0.348 0.000 0.818 37 A HN 0.476 nan 8.150 nan 0.000 0.453 38 E N -0.235 119.998 120.200 0.055 0.000 2.158 38 E HA -0.064 4.286 4.350 0.000 0.000 0.191 38 E C 1.394 178.001 176.600 0.012 0.000 0.982 38 E CA 0.875 57.283 56.400 0.014 0.000 0.823 38 E CB 0.004 29.692 29.700 -0.020 0.000 0.766 38 E HN 0.521 nan 8.360 nan 0.000 0.468 39 K N 0.518 120.929 120.400 0.019 0.000 2.353 39 K HA 0.127 4.447 4.320 0.000 0.000 0.195 39 K C 0.669 177.293 176.600 0.039 0.000 1.031 39 K CA -0.164 56.133 56.287 0.017 0.000 1.079 39 K CB 0.812 33.312 32.500 -0.000 0.000 0.857 39 K HN -0.131 nan 8.250 nan 0.000 0.535 40 S N 1.423 117.174 115.700 0.086 0.000 2.561 40 S HA -0.042 4.428 4.470 0.000 0.000 0.294 40 S C 0.750 175.392 174.600 0.070 0.000 1.294 40 S CA 0.242 58.516 58.200 0.123 0.000 1.055 40 S CB 0.412 63.797 63.200 0.307 0.000 0.819 40 S HN 0.049 nan 8.310 nan 0.000 0.503 41 K N 2.596 123.036 120.400 0.067 0.000 2.440 41 K HA 0.331 4.651 4.320 0.000 0.000 0.206 41 K C 0.500 177.131 176.600 0.051 0.000 1.025 41 K CA 0.005 56.317 56.287 0.042 0.000 1.135 41 K CB -0.094 32.424 32.500 0.031 0.000 0.856 41 K HN 0.627 nan 8.250 nan 0.000 0.502 42 A N 1.027 123.901 122.820 0.090 0.000 2.466 42 A HA 0.202 4.522 4.320 0.000 0.000 0.238 42 A C 1.105 178.720 177.584 0.052 0.000 1.074 42 A CA 0.514 52.614 52.037 0.105 0.000 0.774 42 A CB 0.168 19.301 19.000 0.221 0.000 1.015 42 A HN 0.333 nan 8.150 nan 0.000 0.498 43 T N -1.898 112.689 114.554 0.055 0.000 3.058 43 T HA 0.211 4.561 4.350 0.000 0.000 0.278 43 T C 0.124 174.851 174.700 0.046 0.000 0.974 43 T CA 0.189 62.308 62.100 0.032 0.000 0.893 43 T CB -0.380 68.504 68.868 0.027 0.000 1.138 43 T HN 0.655 nan 8.240 nan 0.000 0.529 44 N N 0.338 119.087 118.700 0.082 0.000 2.321 44 N HA 0.439 5.180 4.740 0.000 0.000 0.299 44 N C 0.907 176.517 175.510 0.168 0.000 1.048 44 N CA -0.614 52.499 53.050 0.104 0.000 0.836 44 N CB 2.220 40.769 38.487 0.103 0.000 1.269 44 N HN -0.114 nan 8.380 nan 0.000 0.486 45 V N 2.438 122.460 119.914 0.179 0.000 2.343 45 V HA -0.174 3.946 4.120 0.000 0.000 0.247 45 V C 0.956 177.276 176.094 0.378 0.000 1.051 45 V CA 2.152 64.619 62.300 0.279 0.000 1.036 45 V CB -0.450 31.520 31.823 0.245 0.000 0.654 45 V HN 0.744 nan 8.190 nan 0.000 0.451 46 D N -0.530 120.066 120.400 0.327 0.000 2.144 46 D HA -0.197 4.443 4.640 0.000 0.000 0.200 46 D C 2.052 178.486 176.300 0.223 0.000 0.978 46 D CA 1.566 55.763 54.000 0.329 0.000 0.833 46 D CB -0.239 40.733 40.800 0.286 0.000 0.961 46 D HN 0.718 nan 8.370 nan 0.000 0.470 47 E N 0.111 120.427 120.200 0.193 0.000 2.077 47 E HA -0.199 4.151 4.350 0.000 0.000 0.193 47 E C 2.019 178.710 176.600 0.152 0.000 0.989 47 E CA 0.572 57.056 56.400 0.140 0.000 0.800 47 E CB -0.188 29.587 29.700 0.126 0.000 0.746 47 E HN 0.171 nan 8.360 nan 0.000 0.452 48 F N 1.228 121.223 119.950 0.075 0.000 2.075 48 F HA -0.184 4.343 4.527 0.000 0.000 0.297 48 F C 2.170 178.008 175.800 0.063 0.000 1.113 48 F CA 1.902 59.943 58.000 0.067 0.000 1.218 48 F CB -0.838 38.222 39.000 0.100 0.000 0.984 48 F HN 0.219 nan 8.300 nan 0.000 0.472 49 W N 1.879 123.009 121.300 -0.283 0.000 2.325 49 W HA -0.273 4.387 4.660 0.001 0.000 0.299 49 W C 2.216 178.492 176.519 -0.405 0.000 1.215 49 W CA 1.851 58.882 57.345 -0.522 0.000 1.244 49 W CB -0.339 28.643 29.460 -0.796 0.000 1.140 49 W HN 0.108 nan 8.180 nan 0.000 0.523 50 K N 0.397 120.625 120.400 -0.286 0.000 2.057 50 K HA -0.221 4.099 4.320 0.000 0.000 0.207 50 K C 1.956 178.351 176.600 -0.341 0.000 1.049 50 K CA 1.930 58.041 56.287 -0.294 0.000 0.931 50 K CB -0.273 32.168 32.500 -0.099 0.000 0.714 50 K HN 0.182 nan 8.250 nan 0.000 0.440 51 E N -0.086 119.936 120.200 -0.298 0.000 2.031 51 E HA -0.203 4.147 4.350 0.000 0.000 0.193 51 E C 2.079 178.440 176.600 -0.398 0.000 0.994 51 E CA 1.268 57.504 56.400 -0.273 0.000 0.800 51 E CB -0.003 29.589 29.700 -0.180 0.000 0.752 51 E HN 0.213 nan 8.360 nan 0.000 0.447 52 M N 0.958 120.188 119.600 -0.617 0.000 2.106 52 M HA -0.203 4.278 4.480 0.000 0.000 0.259 52 M C 1.958 177.905 176.300 -0.589 0.000 1.068 52 M CA 1.642 56.565 55.300 -0.628 0.000 1.100 52 M CB -0.844 31.283 32.600 -0.787 0.000 1.351 52 M HN 0.028 nan 8.290 nan 0.000 0.404 53 K N -0.405 119.547 120.400 -0.747 0.000 2.097 53 K HA -0.201 4.119 4.320 0.000 0.000 0.205 53 K C 2.075 178.498 176.600 -0.294 0.000 1.050 53 K CA 1.263 57.233 56.287 -0.528 0.000 0.938 53 K CB -0.251 31.892 32.500 -0.595 0.000 0.718 53 K HN 0.242 nan 8.250 nan 0.000 0.442 54 Q N 1.228 120.862 119.800 -0.277 0.000 2.079 54 Q HA -0.066 4.275 4.340 0.000 0.000 0.200 54 Q C 1.868 177.753 176.000 -0.191 0.000 0.974 54 Q CA 1.800 57.494 55.803 -0.182 0.000 0.840 54 Q CB -0.245 28.403 28.738 -0.150 0.000 0.898 54 Q HN 0.271 nan 8.270 nan 0.000 0.430 55 A N 0.343 123.027 122.820 -0.226 0.000 1.902 55 A HA -0.006 4.314 4.320 0.000 0.000 0.217 55 A C 2.296 179.723 177.584 -0.261 0.000 1.181 55 A CA 1.814 53.726 52.037 -0.209 0.000 0.623 55 A CB -1.170 17.709 19.000 -0.202 0.000 0.818 55 A HN 0.524 nan 8.150 nan 0.000 0.443 56 A N -0.147 122.464 122.820 -0.348 0.000 1.877 56 A HA -0.180 4.140 4.320 0.000 0.000 0.216 56 A C 2.149 179.326 177.584 -0.679 0.000 1.186 56 A CA 1.974 53.688 52.037 -0.540 0.000 0.620 56 A CB -0.502 18.141 19.000 -0.594 0.000 0.822 56 A HN 0.526 nan 8.150 nan 0.000 0.443 57 K N -0.351 119.736 120.400 -0.522 0.000 2.152 57 K HA -0.111 4.209 4.320 0.000 0.000 0.206 57 K C 1.768 178.293 176.600 -0.124 0.000 1.048 57 K CA 1.572 57.697 56.287 -0.271 0.000 0.933 57 K CB -0.292 32.196 32.500 -0.021 0.000 0.721 57 K HN 0.555 nan 8.250 nan 0.000 0.447 58 I N 0.844 121.323 120.570 -0.152 0.000 2.353 58 I HA -0.254 3.916 4.170 0.000 0.000 0.248 58 I C 2.067 178.110 176.117 -0.124 0.000 1.119 58 I CA 0.799 62.032 61.300 -0.111 0.000 1.417 58 I CB -0.091 37.846 38.000 -0.105 0.000 1.078 58 I HN 0.144 nan 8.210 nan 0.000 0.421 59 L N -0.408 120.715 121.223 -0.166 0.000 2.093 59 L HA -0.202 4.138 4.340 0.000 0.000 0.208 59 L C 2.520 179.312 176.870 -0.129 0.000 1.085 59 L CA 1.175 55.924 54.840 -0.152 0.000 0.755 59 L CB -0.572 41.375 42.059 -0.187 0.000 0.904 59 L HN 0.204 nan 8.230 nan 0.000 0.435 60 F N 1.141 120.880 119.950 -0.352 0.000 2.234 60 F HA -0.146 4.381 4.527 0.000 0.000 0.299 60 F C 2.227 177.949 175.800 -0.130 0.000 1.087 60 F CA 1.388 59.211 58.000 -0.295 0.000 1.340 60 F CB -0.120 38.595 39.000 -0.475 0.000 1.031 60 F HN 0.059 nan 8.300 nan 0.000 0.500 61 E N -0.595 119.454 120.200 -0.251 0.000 2.481 61 E HA -0.081 4.269 4.350 0.000 0.000 0.195 61 E C 2.069 178.536 176.600 -0.222 0.000 1.047 61 E CA 0.937 57.164 56.400 -0.289 0.000 0.867 61 E CB -0.104 29.524 29.700 -0.119 0.000 0.858 61 E HN 0.546 nan 8.360 nan 0.000 0.513 62 T N -0.590 113.855 114.554 -0.181 0.000 2.737 62 T HA -0.064 4.286 4.350 0.000 0.000 0.265 62 T C 1.499 176.116 174.700 -0.137 0.000 1.038 62 T CA 0.628 62.650 62.100 -0.130 0.000 1.144 62 T CB 0.134 68.943 68.868 -0.099 0.000 0.866 62 T HN -0.097 nan 8.240 nan 0.000 0.434 63 R N 1.324 121.723 120.500 -0.167 0.000 2.681 63 R HA 0.285 4.626 4.340 0.000 0.000 0.277 63 R C -2.342 173.831 176.300 -0.211 0.000 1.563 63 R CA -1.705 54.308 56.100 -0.145 0.000 1.673 63 R CB 1.208 31.454 30.300 -0.089 0.000 1.258 63 R HN 0.298 nan 8.270 nan 0.000 0.650 64 P HA -0.225 nan 4.420 nan 0.000 0.219 64 P C 1.275 178.443 177.300 -0.220 0.000 1.158 64 P CA 1.921 64.768 63.100 -0.421 0.000 0.895 64 P CB 0.168 31.678 31.700 -0.317 0.000 0.792 65 T N -4.295 110.178 114.554 -0.134 0.000 3.252 65 T HA 0.400 4.750 4.350 0.000 0.000 0.250 65 T C 0.708 175.368 174.700 -0.067 0.000 1.123 65 T CA -0.136 61.912 62.100 -0.086 0.000 1.006 65 T CB -0.740 68.088 68.868 -0.067 0.000 0.992 65 T HN 0.069 nan 8.240 nan 0.000 0.547 66 A N 0.615 123.401 122.820 -0.056 0.000 2.354 66 A HA 0.631 4.951 4.320 0.000 0.000 0.269 66 A C 1.305 178.891 177.584 0.002 0.000 1.109 66 A CA -0.647 51.378 52.037 -0.020 0.000 0.800 66 A CB 0.741 19.732 19.000 -0.015 0.000 1.045 66 A HN 0.189 nan 8.150 nan 0.000 0.489 67 V N 2.170 122.096 119.914 0.019 0.000 2.374 67 V HA -0.130 3.990 4.120 0.000 0.000 0.241 67 V C 2.745 178.893 176.094 0.091 0.000 1.034 67 V CA 2.304 64.635 62.300 0.051 0.000 1.037 67 V CB -0.765 31.112 31.823 0.090 0.000 0.682 67 V HN 1.100 nan 8.190 nan 0.000 0.463 68 S N 0.499 116.275 115.700 0.127 0.000 2.442 68 S HA -0.166 4.304 4.470 0.000 0.000 0.236 68 S C 1.933 176.558 174.600 0.042 0.000 1.007 68 S CA 1.505 59.801 58.200 0.160 0.000 0.965 68 S CB -0.511 62.836 63.200 0.244 0.000 0.773 68 S HN 0.354 nan 8.310 nan 0.000 0.504 69 L N 3.119 124.363 121.223 0.034 0.000 1.961 69 L HA 0.124 4.464 4.340 0.000 0.000 0.210 69 L C -1.021 175.865 176.870 0.026 0.000 1.072 69 L CA 1.885 56.730 54.840 0.009 0.000 0.749 69 L CB -1.613 40.455 42.059 0.016 0.000 0.889 69 L HN 0.129 nan 8.230 nan 0.000 0.432 70 P HA -0.135 nan 4.420 nan 0.000 0.216 70 P C 1.067 178.410 177.300 0.072 0.000 1.150 70 P CA 1.564 64.802 63.100 0.230 0.000 0.843 70 P CB -0.214 31.710 31.700 0.373 0.000 0.787 71 N N -0.776 117.860 118.700 -0.107 0.000 2.309 71 N HA -0.073 4.667 4.740 0.000 0.000 0.182 71 N C 1.665 176.987 175.510 -0.313 0.000 1.018 71 N CA 1.320 54.111 53.050 -0.432 0.000 0.876 71 N CB -0.654 37.238 38.487 -0.993 0.000 0.972 71 N HN 0.089 nan 8.380 nan 0.000 0.434 72 A N 0.973 123.601 122.820 -0.320 0.000 1.873 72 A HA -0.061 4.259 4.320 0.000 0.000 0.215 72 A C 2.119 179.479 177.584 -0.372 0.000 1.186 72 A CA 0.928 52.542 52.037 -0.705 0.000 0.616 72 A CB -0.500 18.174 19.000 -0.543 0.000 0.823 72 A HN 0.084 nan 8.150 nan 0.000 0.442 73 L N -0.265 120.853 121.223 -0.174 0.000 2.046 73 L HA -0.091 4.250 4.340 0.000 0.000 0.208 73 L C 2.587 179.572 176.870 0.191 0.000 1.077 73 L CA 1.759 56.551 54.840 -0.080 0.000 0.747 73 L CB -0.973 40.889 42.059 -0.328 0.000 0.896 73 L HN 0.337 nan 8.230 nan 0.000 0.432 74 R N -2.070 118.605 120.500 0.292 0.000 2.073 74 R HA -0.229 4.111 4.340 0.000 0.000 0.234 74 R C 2.266 178.797 176.300 0.386 0.000 1.134 74 R CA 1.668 57.988 56.100 0.368 0.000 0.952 74 R CB -0.653 29.833 30.300 0.309 0.000 0.850 74 R HN 0.270 nan 8.270 nan 0.000 0.433 75 Y N 1.152 121.619 120.300 0.278 0.000 2.030 75 Y HA -0.342 4.208 4.550 0.000 0.000 0.274 75 Y C 2.191 178.237 175.900 0.243 0.000 1.153 75 Y CA 1.965 60.266 58.100 0.336 0.000 1.115 75 Y CB -0.443 38.183 38.460 0.276 0.000 0.969 75 Y HN -0.211 nan 8.280 nan 0.000 0.488 76 V N 0.149 120.270 119.914 0.346 0.000 2.261 76 V HA -0.357 3.764 4.120 0.000 0.000 0.246 76 V C 2.369 178.598 176.094 0.225 0.000 1.047 76 V CA 2.170 64.621 62.300 0.252 0.000 1.015 76 V CB -0.649 31.272 31.823 0.164 0.000 0.642 76 V HN 0.466 nan 8.190 nan 0.000 0.446 77 M N -0.617 119.136 119.600 0.254 0.000 2.374 77 M HA -0.128 4.352 4.480 0.000 0.000 0.264 77 M C 2.101 178.621 176.300 0.367 0.000 1.067 77 M CA 1.674 57.176 55.300 0.336 0.000 1.103 77 M CB -1.415 31.399 32.600 0.358 0.000 1.402 77 M HN 0.585 nan 8.290 nan 0.000 0.444 78 H N 0.700 119.888 119.070 0.197 0.000 2.307 78 H HA 0.009 4.565 4.556 0.000 0.000 0.303 78 H C 2.005 177.381 175.328 0.080 0.000 1.073 78 H CA 1.930 58.055 56.048 0.127 0.000 1.338 78 H CB 0.069 29.883 29.762 0.086 0.000 1.389 78 H HN 0.234 nan 8.280 nan 0.000 0.503 79 R N -0.463 120.026 120.500 -0.018 0.000 2.193 79 R HA -0.036 4.304 4.340 0.000 0.000 0.229 79 R C 2.429 178.718 176.300 -0.019 0.000 1.110 79 R CA 0.889 56.939 56.100 -0.084 0.000 0.988 79 R CB -0.193 30.090 30.300 -0.029 0.000 0.871 79 R HN 0.489 nan 8.270 nan 0.000 0.458 80 G N 0.864 109.720 108.800 0.093 0.000 2.411 80 G HA2 -0.225 3.736 3.960 0.000 0.000 0.213 80 G HA3 -0.225 3.736 3.960 0.000 0.000 0.213 80 G C 1.305 176.091 174.900 -0.191 0.000 1.166 80 G CA 0.081 45.262 45.100 0.135 0.000 0.802 80 G HN 0.191 nan 8.290 nan 0.000 0.533 81 K N -0.014 120.310 120.400 -0.126 0.000 2.283 81 K HA 0.111 4.432 4.320 0.000 0.000 0.202 81 K C 2.232 178.677 176.600 -0.258 0.000 1.048 81 K CA 0.474 56.556 56.287 -0.341 0.000 0.948 81 K CB -0.166 32.391 32.500 0.094 0.000 0.742 81 K HN 0.363 nan 8.250 nan 0.000 0.458 82 I N 0.385 120.816 120.570 -0.232 0.000 2.235 82 I HA -0.190 3.980 4.170 0.000 0.000 0.241 82 I C 2.411 178.433 176.117 -0.157 0.000 1.085 82 I CA 0.955 62.131 61.300 -0.207 0.000 1.378 82 I CB -0.384 37.472 38.000 -0.241 0.000 1.076 82 I HN 0.181 nan 8.210 nan 0.000 0.415 83 A N 0.457 123.207 122.820 -0.117 0.000 1.892 83 A HA -0.315 4.005 4.320 0.000 0.000 0.218 83 A C 2.302 179.830 177.584 -0.093 0.000 1.188 83 A CA 1.954 53.952 52.037 -0.065 0.000 0.631 83 A CB -1.176 17.831 19.000 0.012 0.000 0.822 83 A HN 0.523 nan 8.150 nan 0.000 0.447 84 Y N 1.136 121.236 120.300 -0.335 0.000 2.049 84 Y HA -0.201 4.349 4.550 0.000 0.000 0.277 84 Y C 2.745 178.456 175.900 -0.315 0.000 1.143 84 Y CA 1.920 59.766 58.100 -0.423 0.000 1.115 84 Y CB -0.816 37.071 38.460 -0.955 0.000 0.975 84 Y HN 0.271 nan 8.280 nan 0.000 0.487 85 S N -0.403 115.041 115.700 -0.426 0.000 2.462 85 S HA -0.164 4.307 4.470 0.000 0.000 0.243 85 S C 1.715 176.135 174.600 -0.299 0.000 1.003 85 S CA 1.220 59.179 58.200 -0.401 0.000 0.970 85 S CB -0.733 62.345 63.200 -0.204 0.000 0.762 85 S HN 0.632 nan 8.310 nan 0.000 0.510 86 S N 0.195 115.751 115.700 -0.241 0.000 2.614 86 S HA 0.423 4.893 4.470 0.000 0.000 0.230 86 S C 1.057 175.559 174.600 -0.164 0.000 0.952 86 S CA 0.316 58.415 58.200 -0.169 0.000 0.949 86 S CB -0.040 63.089 63.200 -0.119 0.000 0.786 86 S HN 0.640 nan 8.310 nan 0.000 0.478 87 G N 0.848 109.510 108.800 -0.230 0.000 2.246 87 G HA2 -0.069 3.891 3.960 0.000 0.000 0.273 87 G HA3 -0.069 3.891 3.960 0.000 0.000 0.273 87 G C 0.275 175.111 174.900 -0.107 0.000 1.055 87 G CA -0.044 44.947 45.100 -0.181 0.000 0.851 87 G HN 1.283 nan 8.290 nan 0.000 0.500 88 A N -0.177 122.592 122.820 -0.084 0.000 2.304 88 A HA 0.642 4.962 4.320 0.000 0.000 0.271 88 A C 0.698 178.286 177.584 0.006 0.000 1.091 88 A CA 0.359 52.378 52.037 -0.031 0.000 0.812 88 A CB 0.470 19.467 19.000 -0.006 0.000 1.056 88 A HN 0.927 nan 8.150 nan 0.000 0.489 89 D N 0.244 120.647 120.400 0.005 0.000 2.433 89 D HA 0.194 4.834 4.640 0.000 0.000 0.255 89 D C 0.943 177.264 176.300 0.036 0.000 1.226 89 D CA -0.646 53.364 54.000 0.018 0.000 1.015 89 D CB 0.209 41.006 40.800 -0.005 0.000 1.091 89 D HN 0.218 nan 8.370 nan 0.000 0.527 90 L N -0.272 120.963 121.223 0.019 0.000 2.012 90 L HA -0.149 4.191 4.340 0.000 0.000 0.210 90 L C 2.154 178.968 176.870 -0.093 0.000 1.073 90 L CA 2.119 56.936 54.840 -0.039 0.000 0.748 90 L CB -0.999 41.019 42.059 -0.069 0.000 0.891 90 L HN 0.742 nan 8.230 nan 0.000 0.431 91 E N -1.478 118.689 120.200 -0.054 0.000 2.085 91 E HA -0.277 4.074 4.350 0.000 0.000 0.194 91 E C 2.142 178.755 176.600 0.021 0.000 0.994 91 E CA 1.285 57.664 56.400 -0.034 0.000 0.801 91 E CB -0.123 29.561 29.700 -0.026 0.000 0.743 91 E HN 0.552 nan 8.360 nan 0.000 0.453 92 Q N 0.246 120.056 119.800 0.017 0.000 2.046 92 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 92 Q C 2.383 178.472 176.000 0.149 0.000 0.975 92 Q CA 0.896 56.726 55.803 0.044 0.000 0.836 92 Q CB -0.305 28.427 28.738 -0.010 0.000 0.896 92 Q HN 0.325 nan 8.270 nan 0.000 0.428 93 L N 1.122 122.428 121.223 0.138 0.000 2.079 93 L HA -0.177 4.163 4.340 0.000 0.000 0.210 93 L C 2.278 179.332 176.870 0.307 0.000 1.081 93 L CA 1.702 56.686 54.840 0.241 0.000 0.752 93 L CB -0.287 41.972 42.059 0.333 0.000 0.896 93 L HN 0.073 nan 8.230 nan 0.000 0.433 94 R N -1.817 118.760 120.500 0.128 0.000 2.092 94 R HA -0.165 4.175 4.340 0.000 0.000 0.231 94 R C 2.231 178.641 176.300 0.182 0.000 1.119 94 R CA 1.594 57.746 56.100 0.086 0.000 0.970 94 R CB -0.608 29.572 30.300 -0.200 0.000 0.864 94 R HN 0.388 nan 8.270 nan 0.000 0.440 95 F N 1.233 121.210 119.950 0.044 0.000 2.102 95 F HA -0.189 4.338 4.527 0.000 0.000 0.298 95 F C 1.988 177.840 175.800 0.088 0.000 1.105 95 F CA 1.234 59.266 58.000 0.054 0.000 1.239 95 F CB -0.336 38.683 39.000 0.032 0.000 0.991 95 F HN -0.292 nan 8.300 nan 0.000 0.474 96 V N 0.933 121.091 119.914 0.407 0.000 2.287 96 V HA -0.323 3.797 4.120 0.000 0.000 0.248 96 V C 2.457 178.651 176.094 0.166 0.000 1.053 96 V CA 2.267 64.737 62.300 0.283 0.000 1.027 96 V CB -0.621 31.350 31.823 0.247 0.000 0.646 96 V HN 0.387 nan 8.190 nan 0.000 0.447 97 I N -0.484 120.211 120.570 0.208 0.000 2.110 97 I HA -0.245 3.925 4.170 0.000 0.000 0.236 97 I C 2.301 178.493 176.117 0.125 0.000 1.068 97 I CA 1.874 63.294 61.300 0.201 0.000 1.333 97 I CB -0.354 37.818 38.000 0.286 0.000 1.054 97 I HN 0.193 nan 8.210 nan 0.000 0.402 98 I N 0.966 121.587 120.570 0.085 0.000 2.185 98 I HA -0.368 3.802 4.170 0.000 0.000 0.246 98 I C 2.294 178.383 176.117 -0.045 0.000 1.088 98 I CA 1.934 63.242 61.300 0.013 0.000 1.347 98 I CB -0.623 37.361 38.000 -0.025 0.000 1.041 98 I HN 0.395 nan 8.210 nan 0.000 0.415 99 N N 1.073 119.676 118.700 -0.162 0.000 2.216 99 N HA -0.104 4.636 4.740 0.000 0.000 0.183 99 N C 1.783 177.315 175.510 0.037 0.000 1.017 99 N CA 1.478 54.412 53.050 -0.193 0.000 0.861 99 N CB -0.072 38.125 38.487 -0.482 0.000 0.986 99 N HN 0.293 nan 8.380 nan 0.000 0.428 100 A N 0.081 122.974 122.820 0.122 0.000 1.969 100 A HA 0.153 4.473 4.320 0.000 0.000 0.218 100 A C 2.286 180.099 177.584 0.382 0.000 1.169 100 A CA 1.602 53.816 52.037 0.294 0.000 0.635 100 A CB -1.022 18.129 19.000 0.252 0.000 0.810 100 A HN 0.448 nan 8.150 nan 0.000 0.445 101 A N -0.076 122.890 122.820 0.243 0.000 1.897 101 A HA -0.090 4.230 4.320 0.000 0.000 0.215 101 A C 2.102 179.833 177.584 0.245 0.000 1.181 101 A CA 1.607 53.781 52.037 0.228 0.000 0.620 101 A CB -0.377 18.710 19.000 0.144 0.000 0.821 101 A HN 0.498 nan 8.150 nan 0.000 0.443 102 K N -0.317 120.191 120.400 0.180 0.000 2.032 102 K HA -0.169 4.151 4.320 0.000 0.000 0.209 102 K C 2.039 178.748 176.600 0.180 0.000 1.048 102 K CA 1.648 58.029 56.287 0.155 0.000 0.927 102 K CB -0.191 32.356 32.500 0.077 0.000 0.712 102 K HN 0.591 nan 8.250 nan 0.000 0.441 103 E N -0.022 120.298 120.200 0.200 0.000 2.051 103 E HA -0.198 4.152 4.350 0.000 0.000 0.192 103 E C 1.850 178.551 176.600 0.168 0.000 0.991 103 E CA 1.117 57.648 56.400 0.219 0.000 0.799 103 E CB -0.125 29.744 29.700 0.281 0.000 0.748 103 E HN 0.223 nan 8.360 nan 0.000 0.449 104 F N 1.165 121.095 119.950 -0.033 0.000 2.171 104 F HA -0.150 4.377 4.527 0.000 0.000 0.300 104 F C 1.935 177.670 175.800 -0.110 0.000 1.090 104 F CA 1.220 59.050 58.000 -0.284 0.000 1.293 104 F CB -0.009 38.703 39.000 -0.479 0.000 1.013 104 F HN -0.070 nan 8.300 nan 0.000 0.486 105 I N -0.575 120.088 120.570 0.154 0.000 2.286 105 I HA -0.272 3.898 4.170 0.000 0.000 0.245 105 I C 2.400 178.515 176.117 -0.002 0.000 1.104 105 I CA 1.578 62.921 61.300 0.072 0.000 1.397 105 I CB -0.701 37.398 38.000 0.164 0.000 1.072 105 I HN 0.212 nan 8.210 nan 0.000 0.417 106 H N 1.382 120.436 119.070 -0.026 0.000 2.357 106 H HA -0.182 4.374 4.556 0.000 0.000 0.301 106 H C 2.081 177.372 175.328 -0.062 0.000 1.082 106 H CA 2.022 58.054 56.048 -0.028 0.000 1.342 106 H CB -0.207 29.557 29.762 0.004 0.000 1.389 106 H HN 0.223 nan 8.280 nan 0.000 0.511 107 N N -0.334 118.269 118.700 -0.161 0.000 2.166 107 N HA -0.175 4.566 4.740 0.000 0.000 0.186 107 N C 1.994 177.359 175.510 -0.243 0.000 1.019 107 N CA 1.375 54.290 53.050 -0.224 0.000 0.856 107 N CB -0.258 38.138 38.487 -0.152 0.000 0.993 107 N HN 0.381 nan 8.380 nan 0.000 0.426 108 S N 0.325 115.833 115.700 -0.319 0.000 2.428 108 S HA -0.013 4.458 4.470 0.000 0.000 0.230 108 S C 1.447 175.982 174.600 -0.109 0.000 1.014 108 S CA 0.681 58.756 58.200 -0.208 0.000 0.957 108 S CB -0.121 62.794 63.200 -0.476 0.000 0.784 108 S HN 0.398 nan 8.310 nan 0.000 0.499 109 E N -0.210 119.896 120.200 -0.156 0.000 2.358 109 E HA -0.004 4.346 4.350 0.000 0.000 0.195 109 E C 1.553 178.074 176.600 -0.131 0.000 1.010 109 E CA 0.632 56.962 56.400 -0.117 0.000 0.856 109 E CB 0.112 29.748 29.700 -0.105 0.000 0.795 109 E HN 0.184 nan 8.360 nan 0.000 0.504 110 K N 0.067 120.351 120.400 -0.193 0.000 2.354 110 K HA 0.216 4.536 4.320 0.000 0.000 0.194 110 K C 1.397 177.944 176.600 -0.088 0.000 1.038 110 K CA 0.406 56.595 56.287 -0.164 0.000 1.052 110 K CB 0.253 32.596 32.500 -0.261 0.000 0.861 110 K HN 0.063 nan 8.250 nan 0.000 0.535 111 A N 1.235 124.016 122.820 -0.066 0.000 1.870 111 A HA -0.255 4.065 4.320 0.000 0.000 0.219 111 A C 1.930 179.507 177.584 -0.011 0.000 1.224 111 A CA 1.986 54.007 52.037 -0.027 0.000 0.650 111 A CB -1.016 17.981 19.000 -0.004 0.000 0.836 111 A HN 0.258 nan 8.150 nan 0.000 0.454 112 L N -1.029 120.188 121.223 -0.009 0.000 2.043 112 L HA -0.253 4.087 4.340 0.000 0.000 0.212 112 L C 2.760 179.625 176.870 -0.008 0.000 1.075 112 L CA 2.005 56.842 54.840 -0.005 0.000 0.752 112 L CB -0.644 41.413 42.059 -0.002 0.000 0.891 112 L HN 0.671 nan 8.230 nan 0.000 0.432 113 E N 0.359 120.545 120.200 -0.023 0.000 2.077 113 E HA -0.228 4.122 4.350 0.000 0.000 0.193 113 E C 2.398 178.974 176.600 -0.041 0.000 0.989 113 E CA 1.099 57.477 56.400 -0.036 0.000 0.800 113 E CB 0.114 29.785 29.700 -0.048 0.000 0.746 113 E HN 0.396 nan 8.360 nan 0.000 0.452 114 R N 0.156 120.639 120.500 -0.028 0.000 2.066 114 R HA -0.091 4.249 4.340 0.000 0.000 0.232 114 R C 2.605 178.949 176.300 0.074 0.000 1.131 114 R CA 1.373 57.457 56.100 -0.027 0.000 0.955 114 R CB -0.456 29.879 30.300 0.057 0.000 0.851 114 R HN 0.297 nan 8.270 nan 0.000 0.432 115 I N 0.469 121.119 120.570 0.133 0.000 2.194 115 I HA -0.258 3.912 4.170 0.000 0.000 0.246 115 I C 2.556 178.745 176.117 0.119 0.000 1.093 115 I CA 1.589 62.990 61.300 0.169 0.000 1.355 115 I CB -0.746 37.299 38.000 0.075 0.000 1.046 115 I HN 0.354 nan 8.210 nan 0.000 0.413 116 G N 0.403 109.230 108.800 0.045 0.000 2.446 116 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 116 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 116 G C 1.528 176.435 174.900 0.011 0.000 1.168 116 G CA 0.663 45.776 45.100 0.022 0.000 0.771 116 G HN 0.319 nan 8.290 nan 0.000 0.551 117 E N 0.469 120.637 120.200 -0.053 0.000 2.031 117 E HA -0.090 4.260 4.350 0.000 0.000 0.193 117 E C 2.307 178.858 176.600 -0.082 0.000 0.994 117 E CA 0.697 57.021 56.400 -0.127 0.000 0.800 117 E CB -0.546 28.984 29.700 -0.282 0.000 0.752 117 E HN 0.433 nan 8.360 nan 0.000 0.447 118 F N 1.126 121.081 119.950 0.008 0.000 2.095 118 F HA -0.120 4.407 4.527 0.000 0.000 0.298 118 F C 2.574 178.397 175.800 0.037 0.000 1.104 118 F CA 1.513 59.524 58.000 0.018 0.000 1.232 118 F CB -1.148 37.859 39.000 0.011 0.000 0.987 118 F HN 0.118 nan 8.300 nan 0.000 0.475 119 G N -0.809 108.130 108.800 0.231 0.000 2.418 119 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 119 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 119 G C 1.906 176.888 174.900 0.137 0.000 1.158 119 G CA 0.842 46.042 45.100 0.166 0.000 0.771 119 G HN 0.486 nan 8.290 nan 0.000 0.545 120 A N 0.999 123.877 122.820 0.097 0.000 1.940 120 A HA -0.087 4.234 4.320 0.000 0.000 0.219 120 A C 2.265 179.889 177.584 0.065 0.000 1.176 120 A CA 2.082 54.161 52.037 0.070 0.000 0.631 120 A CB -0.415 18.606 19.000 0.035 0.000 0.814 120 A HN 0.407 nan 8.150 nan 0.000 0.446 121 K N -1.091 119.353 120.400 0.074 0.000 2.160 121 K HA -0.171 4.149 4.320 0.000 0.000 0.206 121 K C 2.301 178.932 176.600 0.052 0.000 1.047 121 K CA 1.376 57.699 56.287 0.061 0.000 0.930 121 K CB -0.136 32.420 32.500 0.093 0.000 0.720 121 K HN 0.205 nan 8.250 nan 0.000 0.450 122 R N 0.690 121.240 120.500 0.085 0.000 2.093 122 R HA 0.051 4.391 4.340 0.000 0.000 0.224 122 R C 0.589 176.909 176.300 0.033 0.000 1.101 122 R CA 0.431 56.560 56.100 0.049 0.000 0.979 122 R CB -0.134 30.267 30.300 0.167 0.000 0.877 122 R HN 0.088 nan 8.270 nan 0.000 0.441 123 I N 3.199 123.814 120.570 0.075 0.000 2.742 123 I HA -0.070 4.101 4.170 0.000 0.000 0.287 123 I C 0.344 176.484 176.117 0.038 0.000 1.186 123 I CA 0.616 61.958 61.300 0.070 0.000 1.417 123 I CB -0.327 37.726 38.000 0.089 0.000 1.377 123 I HN 0.073 nan 8.210 nan 0.000 0.556 124 E N 3.751 123.968 120.200 0.027 0.000 2.222 124 E HA 0.227 4.577 4.350 0.000 0.000 0.267 124 E C -0.696 175.919 176.600 0.026 0.000 0.963 124 E CA -0.924 55.483 56.400 0.012 0.000 0.837 124 E CB 1.217 30.912 29.700 -0.008 0.000 1.183 124 E HN 0.423 nan 8.360 nan 0.000 0.403 125 D N 0.109 120.517 120.400 0.015 0.000 2.487 125 D HA 0.145 4.785 4.640 0.000 0.000 0.243 125 D C 0.814 177.131 176.300 0.028 0.000 1.154 125 D CA 1.863 55.874 54.000 0.019 0.000 0.876 125 D CB 0.254 41.053 40.800 -0.002 0.000 1.161 125 D HN 0.627 nan 8.370 nan 0.000 0.478 126 G N 3.091 111.920 108.800 0.048 0.000 2.176 126 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 126 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 126 G C -0.004 174.928 174.900 0.053 0.000 0.986 126 G CA -0.040 45.089 45.100 0.049 0.000 0.643 126 G HN 0.618 nan 8.290 nan 0.000 0.522 127 D N 0.218 120.655 120.400 0.061 0.000 2.345 127 D HA 0.463 5.103 4.640 0.000 0.000 0.247 127 D C 0.442 176.783 176.300 0.068 0.000 1.108 127 D CA 0.101 54.138 54.000 0.062 0.000 0.894 127 D CB 1.784 42.625 40.800 0.069 0.000 1.203 127 D HN 0.097 nan 8.370 nan 0.000 0.430 128 V N 4.279 124.228 119.914 0.058 0.000 2.370 128 V HA 0.334 4.455 4.120 0.000 0.000 0.279 128 V C 0.350 176.475 176.094 0.052 0.000 1.029 128 V CA -0.584 61.744 62.300 0.047 0.000 0.870 128 V CB 0.938 32.781 31.823 0.033 0.000 0.984 128 V HN 0.316 nan 8.190 nan 0.000 0.451 129 I N 5.584 126.184 120.570 0.050 0.000 2.378 129 I HA 0.487 4.658 4.170 0.000 0.000 0.291 129 I C -0.072 176.066 176.117 0.035 0.000 0.992 129 I CA -0.301 61.030 61.300 0.053 0.000 1.154 129 I CB 1.668 39.707 38.000 0.065 0.000 1.315 129 I HN 0.512 nan 8.210 nan 0.000 0.448 130 M N 5.488 125.107 119.600 0.032 0.000 2.363 130 M HA 0.445 4.925 4.480 0.000 0.000 0.343 130 M C -0.439 175.880 176.300 0.031 0.000 1.165 130 M CA 0.092 55.404 55.300 0.022 0.000 1.046 130 M CB 1.731 34.337 32.600 0.010 0.000 1.648 130 M HN 0.724 nan 8.290 nan 0.000 0.452 131 T N 1.584 116.163 114.554 0.041 0.000 2.864 131 T HA 0.555 4.905 4.350 0.000 0.000 0.289 131 T C -1.923 172.855 174.700 0.129 0.000 1.082 131 T CA -0.388 61.751 62.100 0.066 0.000 1.009 131 T CB 1.368 70.268 68.868 0.054 0.000 1.234 131 T HN 0.832 nan 8.240 nan 0.000 0.526 132 H N -0.352 118.717 119.070 -0.001 0.000 2.961 132 H HA 0.601 5.157 4.556 0.000 0.000 0.371 132 H C 0.367 175.711 175.328 0.027 0.000 1.190 132 H CA 0.294 56.343 56.048 0.002 0.000 1.138 132 H CB 1.208 30.969 29.762 -0.002 0.000 1.816 132 H HN 1.064 nan 8.280 nan 0.000 0.551 133 C N 1.846 120.905 119.300 -0.401 0.000 0.168 133 C HA -0.233 4.227 4.460 0.000 0.000 0.017 133 C C 0.071 175.074 174.990 0.023 0.000 0.171 133 C CA 1.100 59.988 59.018 -0.216 0.000 0.499 133 C CB -1.373 26.272 27.740 -0.158 0.000 3.212 133 C HN 0.995 nan 8.230 nan 0.000 1.118 134 H N 0.859 119.907 119.070 -0.036 0.000 2.379 134 H HA 0.457 5.013 4.556 0.001 0.000 0.229 134 H C -0.147 175.192 175.328 0.019 0.000 1.423 134 H CA 0.703 56.754 56.048 0.004 0.000 1.375 134 H CB 0.248 30.019 29.762 0.015 0.000 1.592 134 H HN 0.775 nan 8.280 nan 0.000 0.507 135 S N 2.512 118.118 115.700 -0.156 0.000 2.499 135 S HA 0.087 4.558 4.470 0.000 0.000 0.275 135 S C 1.340 175.807 174.600 -0.222 0.000 1.257 135 S CA -0.444 57.673 58.200 -0.139 0.000 1.050 135 S CB 1.267 64.431 63.200 -0.060 0.000 0.937 135 S HN 0.737 nan 8.310 nan 0.000 0.490 136 K N 3.943 124.235 120.400 -0.179 0.000 2.057 136 K HA 0.014 4.334 4.320 0.000 0.000 0.206 136 K C 2.214 178.773 176.600 -0.068 0.000 1.050 136 K CA 1.422 57.627 56.287 -0.135 0.000 0.935 136 K CB -0.422 32.045 32.500 -0.056 0.000 0.715 136 K HN 0.773 nan 8.250 nan 0.000 0.439 137 A N 0.969 123.760 122.820 -0.048 0.000 1.845 137 A HA -0.149 4.171 4.320 0.000 0.000 0.215 137 A C 2.341 179.915 177.584 -0.017 0.000 1.195 137 A CA 2.032 54.054 52.037 -0.025 0.000 0.616 137 A CB -1.158 17.827 19.000 -0.026 0.000 0.832 137 A HN 0.392 nan 8.150 nan 0.000 0.443 138 A N 0.070 122.874 122.820 -0.026 0.000 1.873 138 A HA -0.191 4.130 4.320 0.000 0.000 0.218 138 A C 2.127 179.712 177.584 0.002 0.000 1.193 138 A CA 1.824 53.857 52.037 -0.008 0.000 0.629 138 A CB -0.823 18.171 19.000 -0.010 0.000 0.826 138 A HN 0.534 nan 8.150 nan 0.000 0.447 139 I N -0.512 120.046 120.570 -0.021 0.000 2.335 139 I HA -0.228 3.943 4.170 0.000 0.000 0.251 139 I C 2.777 178.912 176.117 0.031 0.000 1.129 139 I CA 1.428 62.737 61.300 0.016 0.000 1.402 139 I CB -0.304 37.697 38.000 0.002 0.000 1.069 139 I HN 0.437 nan 8.210 nan 0.000 0.424 140 S N 0.579 116.283 115.700 0.007 0.000 2.368 140 S HA -0.137 4.334 4.470 0.000 0.000 0.225 140 S C 2.094 176.701 174.600 0.013 0.000 1.030 140 S CA 1.375 59.575 58.200 0.000 0.000 0.999 140 S CB -0.190 63.008 63.200 -0.003 0.000 0.844 140 S HN 0.250 nan 8.310 nan 0.000 0.459 141 V N 1.910 121.842 119.914 0.030 0.000 2.343 141 V HA -0.180 3.940 4.120 0.000 0.000 0.247 141 V C 2.420 178.552 176.094 0.063 0.000 1.051 141 V CA 2.157 64.487 62.300 0.050 0.000 1.036 141 V CB -0.624 31.237 31.823 0.063 0.000 0.654 141 V HN 0.523 nan 8.190 nan 0.000 0.451 142 M N -0.474 119.165 119.600 0.066 0.000 2.123 142 M HA -0.149 4.331 4.480 0.000 0.000 0.263 142 M C 2.340 178.704 176.300 0.108 0.000 1.069 142 M CA 1.741 57.095 55.300 0.089 0.000 1.133 142 M CB -0.480 32.166 32.600 0.077 0.000 1.356 142 M HN 0.154 nan 8.290 nan 0.000 0.415 143 K N -0.123 120.310 120.400 0.056 0.000 2.209 143 K HA -0.115 4.205 4.320 0.000 0.000 0.204 143 K C 1.604 178.223 176.600 0.031 0.000 1.048 143 K CA 1.491 57.768 56.287 -0.016 0.000 0.940 143 K CB 0.045 32.390 32.500 -0.258 0.000 0.729 143 K HN 0.277 nan 8.250 nan 0.000 0.451 144 T N 0.573 115.142 114.554 0.025 0.000 2.770 144 T HA -0.056 4.294 4.350 0.000 0.000 0.263 144 T C 1.896 176.627 174.700 0.052 0.000 1.039 144 T CA 1.189 63.299 62.100 0.017 0.000 1.142 144 T CB -0.257 68.612 68.868 0.001 0.000 0.868 144 T HN 0.363 nan 8.240 nan 0.000 0.435 145 A N 1.464 124.335 122.820 0.086 0.000 1.908 145 A HA -0.141 4.179 4.320 0.000 0.000 0.218 145 A C 2.150 179.810 177.584 0.127 0.000 1.181 145 A CA 1.411 53.504 52.037 0.093 0.000 0.627 145 A CB -1.152 17.916 19.000 0.113 0.000 0.818 145 A HN 0.766 nan 8.150 nan 0.000 0.445 146 W N 0.917 122.211 121.300 -0.010 0.000 2.363 146 W HA -0.153 4.508 4.660 0.001 0.000 0.296 146 W C 1.419 177.926 176.519 -0.019 0.000 1.212 146 W CA 1.796 59.140 57.345 -0.003 0.000 1.260 146 W CB -0.123 29.345 29.460 0.013 0.000 1.131 146 W HN 0.527 nan 8.180 nan 0.000 0.530 147 E N -0.030 120.198 120.200 0.048 0.000 2.478 147 E HA -0.175 4.176 4.350 0.000 0.000 0.198 147 E C 1.902 178.439 176.600 -0.106 0.000 1.046 147 E CA 0.645 57.006 56.400 -0.064 0.000 0.870 147 E CB -0.100 29.592 29.700 -0.013 0.000 0.818 147 E HN 0.504 nan 8.360 nan 0.000 0.527 148 Q N -0.796 118.950 119.800 -0.089 0.000 2.392 148 Q HA 0.094 4.434 4.340 0.000 0.000 0.203 148 Q C 0.950 176.877 176.000 -0.122 0.000 0.917 148 Q CA 0.473 56.225 55.803 -0.084 0.000 0.939 148 Q CB 1.004 29.714 28.738 -0.047 0.000 1.063 148 Q HN 0.345 nan 8.270 nan 0.000 0.516 149 G N 1.560 110.238 108.800 -0.204 0.000 2.148 149 G HA2 -0.216 3.745 3.960 0.000 0.000 0.203 149 G HA3 -0.216 3.745 3.960 0.000 0.000 0.203 149 G C -0.301 174.470 174.900 -0.214 0.000 0.993 149 G CA -0.520 44.434 45.100 -0.244 0.000 0.661 149 G HN 0.139 nan 8.290 nan 0.000 0.518 150 K N 1.337 121.642 120.400 -0.158 0.000 2.285 150 K HA 0.401 4.721 4.320 0.000 0.000 0.286 150 K C -0.865 175.728 176.600 -0.011 0.000 1.072 150 K CA -0.592 55.660 56.287 -0.058 0.000 0.913 150 K CB 0.819 33.328 32.500 0.016 0.000 1.067 150 K HN 0.188 nan 8.250 nan 0.000 0.479 151 D N 4.001 124.401 120.400 -0.001 0.000 2.346 151 D HA 0.117 4.757 4.640 0.000 0.000 0.260 151 D C -0.006 176.413 176.300 0.198 0.000 1.252 151 D CA 0.186 54.255 54.000 0.116 0.000 0.895 151 D CB 0.132 40.973 40.800 0.068 0.000 1.097 151 D HN 0.399 nan 8.370 nan 0.000 0.489 152 I N -1.777 118.997 120.570 0.341 0.000 2.934 152 I HA 0.603 4.773 4.170 0.000 0.000 0.306 152 I C -0.770 175.451 176.117 0.173 0.000 1.110 152 I CA -1.219 60.215 61.300 0.223 0.000 1.019 152 I CB 2.330 40.458 38.000 0.214 0.000 1.227 152 I HN -0.100 nan 8.210 nan 0.000 0.434 153 K N 2.766 123.223 120.400 0.095 0.000 2.316 153 K HA 0.754 5.075 4.320 0.000 0.000 0.251 153 K C -1.618 174.996 176.600 0.023 0.000 0.934 153 K CA -0.767 55.546 56.287 0.042 0.000 0.802 153 K CB 2.586 35.105 32.500 0.032 0.000 1.171 153 K HN 0.548 nan 8.250 nan 0.000 0.426 154 V N 5.005 124.916 119.914 -0.004 0.000 2.409 154 V HA 0.405 4.525 4.120 0.000 0.000 0.291 154 V C -0.227 175.861 176.094 -0.011 0.000 1.020 154 V CA -0.830 61.470 62.300 0.000 0.000 0.848 154 V CB 1.461 33.283 31.823 -0.002 0.000 0.990 154 V HN 0.677 nan 8.190 nan 0.000 0.430 155 I N 5.014 125.577 120.570 -0.013 0.000 2.312 155 I HA 0.329 4.499 4.170 0.000 0.000 0.291 155 I C -0.403 175.701 176.117 -0.020 0.000 1.031 155 I CA -0.450 60.829 61.300 -0.035 0.000 1.293 155 I CB 1.588 39.563 38.000 -0.042 0.000 1.403 155 I HN 0.291 nan 8.210 nan 0.000 0.484 156 V N 5.499 125.390 119.914 -0.038 0.000 2.347 156 V HA 0.206 4.327 4.120 0.000 0.000 0.280 156 V C 0.491 176.480 176.094 -0.175 0.000 1.021 156 V CA -0.643 61.628 62.300 -0.049 0.000 0.847 156 V CB 1.484 33.315 31.823 0.013 0.000 0.990 156 V HN 0.823 nan 8.190 nan 0.000 0.444 157 T N 0.463 114.970 114.554 -0.079 0.000 2.869 157 T HA 0.226 4.576 4.350 0.000 0.000 0.295 157 T C 1.059 175.661 174.700 -0.164 0.000 0.987 157 T CA -0.236 61.807 62.100 -0.095 0.000 1.109 157 T CB 1.427 70.361 68.868 0.109 0.000 0.932 157 T HN 0.772 nan 8.240 nan 0.000 0.518 158 E N 2.590 122.607 120.200 -0.306 0.000 2.086 158 E HA -0.236 4.115 4.350 0.000 0.000 0.205 158 E C -0.167 176.416 176.600 -0.030 0.000 1.027 158 E CA 1.824 58.129 56.400 -0.159 0.000 0.830 158 E CB -0.492 29.202 29.700 -0.011 0.000 0.751 158 E HN 0.975 nan 8.360 nan 0.000 0.456 159 T N 0.978 115.501 114.554 -0.052 0.000 3.069 159 T HA -0.138 4.212 4.350 0.000 0.000 0.450 159 T C -0.377 174.194 174.700 -0.216 0.000 0.775 159 T CA 0.455 62.472 62.100 -0.138 0.000 2.370 159 T CB -0.807 67.871 68.868 -0.317 0.000 1.690 159 T HN 0.216 nan 8.240 nan 0.000 0.649 160 R N 2.578 122.928 120.500 -0.250 0.000 2.577 160 R HA 0.331 4.671 4.340 0.000 0.000 0.269 160 R C -1.092 175.043 176.300 -0.275 0.000 1.084 160 R CA -1.836 53.997 56.100 -0.445 0.000 1.163 160 R CB 0.350 30.400 30.300 -0.416 0.000 1.100 160 R HN 0.289 nan 8.270 nan 0.000 0.547 161 P HA 0.035 nan 4.420 nan 0.000 0.234 161 P C 0.304 177.262 177.300 -0.570 0.000 1.175 161 P CA 0.699 63.548 63.100 -0.418 0.000 0.801 161 P CB 0.472 32.047 31.700 -0.208 0.000 0.891 162 K N -0.654 119.554 120.400 -0.320 0.000 2.505 162 K HA -0.015 4.305 4.320 0.000 0.000 0.192 162 K C -0.069 176.572 176.600 0.069 0.000 1.025 162 K CA -0.008 56.221 56.287 -0.096 0.000 1.086 162 K CB -0.708 31.786 32.500 -0.011 0.000 0.840 162 K HN 0.223 nan 8.250 nan 0.000 0.514 163 W N 0.327 121.635 121.300 0.014 0.000 4.551 163 W HA -0.283 4.378 4.660 0.000 0.000 0.343 163 W C 0.671 177.207 176.519 0.028 0.000 1.269 163 W CA 0.186 57.556 57.345 0.040 0.000 0.799 163 W CB -2.783 26.704 29.460 0.046 0.000 2.352 163 W HN 0.210 nan 8.180 nan 0.000 1.462 164 Q N 0.393 120.261 119.800 0.115 0.000 2.449 164 Q HA -0.063 4.277 4.340 0.000 0.000 0.214 164 Q C 2.370 178.434 176.000 0.107 0.000 0.986 164 Q CA 1.817 57.666 55.803 0.077 0.000 0.893 164 Q CB -0.645 28.118 28.738 0.042 0.000 0.940 164 Q HN 0.576 nan 8.270 nan 0.000 0.477 165 G N 0.666 109.554 108.800 0.147 0.000 2.422 165 G HA2 -0.243 3.718 3.960 0.000 0.000 0.218 165 G HA3 -0.243 3.718 3.960 0.000 0.000 0.218 165 G C 1.108 176.197 174.900 0.315 0.000 1.140 165 G CA 0.430 45.639 45.100 0.181 0.000 0.775 165 G HN 0.281 nan 8.290 nan 0.000 0.545 166 K N -0.055 120.552 120.400 0.345 0.000 2.147 166 K HA 0.050 4.370 4.320 0.000 0.000 0.205 166 K C 2.323 178.963 176.600 0.067 0.000 1.049 166 K CA 0.729 57.135 56.287 0.199 0.000 0.936 166 K CB -0.170 32.385 32.500 0.092 0.000 0.722 166 K HN 0.350 nan 8.250 nan 0.000 0.446 167 I N 0.892 121.475 120.570 0.022 0.000 2.163 167 I HA -0.236 3.934 4.170 0.000 0.000 0.240 167 I C 2.145 178.256 176.117 -0.009 0.000 1.081 167 I CA 1.274 62.512 61.300 -0.103 0.000 1.353 167 I CB -0.615 37.170 38.000 -0.359 0.000 1.054 167 I HN 0.137 nan 8.210 nan 0.000 0.407 168 T N 1.050 115.686 114.554 0.137 0.000 2.720 168 T HA -0.187 4.163 4.350 0.000 0.000 0.268 168 T C 2.051 176.811 174.700 0.099 0.000 1.037 168 T CA 1.472 63.708 62.100 0.226 0.000 1.144 168 T CB -0.386 68.611 68.868 0.215 0.000 0.864 168 T HN 0.473 nan 8.240 nan 0.000 0.444 169 A N 2.165 125.049 122.820 0.107 0.000 1.845 169 A HA -0.156 4.164 4.320 0.000 0.000 0.215 169 A C 2.271 179.841 177.584 -0.022 0.000 1.195 169 A CA 1.732 53.814 52.037 0.076 0.000 0.616 169 A CB -0.538 18.567 19.000 0.175 0.000 0.832 169 A HN 0.486 nan 8.150 nan 0.000 0.443 170 K N -0.550 119.825 120.400 -0.043 0.000 2.020 170 K HA -0.233 4.087 4.320 0.000 0.000 0.212 170 K C 2.176 178.680 176.600 -0.160 0.000 1.050 170 K CA 1.703 57.932 56.287 -0.096 0.000 0.929 170 K CB -0.269 32.176 32.500 -0.092 0.000 0.714 170 K HN 0.697 nan 8.250 nan 0.000 0.443 171 E N 1.196 121.304 120.200 -0.153 0.000 2.038 171 E HA -0.213 4.137 4.350 0.000 0.000 0.195 171 E C 2.111 178.393 176.600 -0.530 0.000 1.000 171 E CA 1.162 57.393 56.400 -0.282 0.000 0.803 171 E CB -0.033 29.616 29.700 -0.087 0.000 0.750 171 E HN 0.220 nan 8.360 nan 0.000 0.448 172 L N 0.271 121.326 121.223 -0.280 0.000 2.017 172 L HA -0.182 4.158 4.340 0.000 0.000 0.208 172 L C 2.703 179.389 176.870 -0.306 0.000 1.073 172 L CA 1.113 55.809 54.840 -0.240 0.000 0.745 172 L CB -0.499 41.508 42.059 -0.087 0.000 0.894 172 L HN 0.228 nan 8.230 nan 0.000 0.432 173 A N -0.685 121.995 122.820 -0.232 0.000 1.908 173 A HA -0.290 4.030 4.320 0.000 0.000 0.218 173 A C 2.528 179.983 177.584 -0.216 0.000 1.181 173 A CA 2.120 54.040 52.037 -0.195 0.000 0.627 173 A CB -0.865 18.057 19.000 -0.130 0.000 0.818 173 A HN 0.433 nan 8.150 nan 0.000 0.445 174 S N -1.070 114.454 115.700 -0.293 0.000 2.372 174 S HA -0.247 4.223 4.470 0.000 0.000 0.227 174 S C 1.847 176.335 174.600 -0.187 0.000 1.044 174 S CA 2.064 60.097 58.200 -0.279 0.000 1.050 174 S CB -0.630 62.322 63.200 -0.413 0.000 0.901 174 S HN 0.629 nan 8.310 nan 0.000 0.447 175 Y N 1.120 121.365 120.300 -0.093 0.000 2.571 175 Y HA 0.288 4.838 4.550 0.001 0.000 0.294 175 Y C 2.073 177.911 175.900 -0.104 0.000 1.141 175 Y CA -0.056 57.997 58.100 -0.079 0.000 1.308 175 Y CB -0.879 37.491 38.460 -0.149 0.000 1.002 175 Y HN 0.461 nan 8.280 nan 0.000 0.551 176 G N 0.309 109.046 108.800 -0.104 0.000 2.141 176 G HA2 -0.238 3.722 3.960 0.000 0.000 0.195 176 G HA3 -0.238 3.722 3.960 0.000 0.000 0.195 176 G C -0.162 174.435 174.900 -0.505 0.000 1.012 176 G CA -0.231 44.814 45.100 -0.092 0.000 0.696 176 G HN 0.276 nan 8.290 nan 0.000 0.508 177 I N 1.391 121.515 120.570 -0.745 0.000 2.312 177 I HA 0.258 4.428 4.170 0.000 0.000 0.291 177 I C -1.918 173.968 176.117 -0.385 0.000 1.031 177 I CA -2.297 58.440 61.300 -0.937 0.000 1.293 177 I CB 1.368 38.906 38.000 -0.769 0.000 1.403 177 I HN -0.148 nan 8.210 nan 0.000 0.484 178 P HA -0.000 nan 4.420 nan 0.000 0.260 178 P C -0.776 176.476 177.300 -0.080 0.000 1.185 178 P CA 0.223 63.269 63.100 -0.090 0.000 0.763 178 P CB 0.429 32.122 31.700 -0.011 0.000 0.776 179 V N 6.034 125.914 119.914 -0.057 0.000 2.555 179 V HA 0.409 4.530 4.120 0.000 0.000 0.302 179 V C 0.258 176.352 176.094 -0.001 0.000 1.038 179 V CA -0.529 61.755 62.300 -0.027 0.000 0.887 179 V CB 1.992 33.806 31.823 -0.014 0.000 0.991 179 V HN 0.378 nan 8.190 nan 0.000 0.434 180 I N 4.527 125.095 120.570 -0.004 0.000 2.382 180 I HA 0.358 4.528 4.170 0.000 0.000 0.285 180 I C -1.159 174.976 176.117 0.030 0.000 1.007 180 I CA -0.588 60.703 61.300 -0.015 0.000 1.142 180 I CB 1.298 39.236 38.000 -0.104 0.000 1.289 180 I HN 0.631 nan 8.210 nan 0.000 0.453 181 Y N 8.257 128.535 120.300 -0.036 0.000 2.326 181 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 181 Y C -0.352 175.560 175.900 0.020 0.000 1.023 181 Y CA -0.352 57.749 58.100 0.003 0.000 1.143 181 Y CB 1.122 39.591 38.460 0.014 0.000 1.183 181 Y HN 0.343 nan 8.280 nan 0.000 0.485 182 V N 4.658 124.411 119.914 -0.269 0.000 3.181 182 V HA 0.685 4.805 4.120 0.000 0.000 0.308 182 V C -1.338 174.651 176.094 -0.175 0.000 1.214 182 V CA -0.988 61.277 62.300 -0.058 0.000 1.053 182 V CB 1.053 32.922 31.823 0.077 0.000 1.069 182 V HN 0.667 nan 8.190 nan 0.000 0.441 183 V N 0.814 120.739 119.914 0.018 0.000 3.214 183 V HA 0.307 4.428 4.120 0.000 0.000 0.306 183 V C 1.321 177.415 176.094 0.000 0.000 1.078 183 V CA 0.634 62.945 62.300 0.019 0.000 1.077 183 V CB 1.318 33.192 31.823 0.085 0.000 1.121 183 V HN 1.074 nan 8.190 nan 0.000 0.468 184 D N 1.474 121.874 120.400 0.000 0.000 2.104 184 D HA -0.130 4.510 4.640 0.000 0.000 0.194 184 D C 2.153 178.449 176.300 -0.007 0.000 0.994 184 D CA 1.974 55.977 54.000 0.004 0.000 0.830 184 D CB -0.125 40.684 40.800 0.017 0.000 0.959 184 D HN 0.604 nan 8.370 nan 0.000 0.452 185 S N 0.150 115.848 115.700 -0.003 0.000 2.462 185 S HA -0.129 4.341 4.470 0.000 0.000 0.243 185 S C 1.821 176.411 174.600 -0.017 0.000 1.003 185 S CA 0.843 59.035 58.200 -0.014 0.000 0.970 185 S CB -0.068 63.124 63.200 -0.013 0.000 0.762 185 S HN 0.357 nan 8.310 nan 0.000 0.510 186 A N 0.675 123.504 122.820 0.014 0.000 2.208 186 A HA 0.485 4.805 4.320 0.000 0.000 0.209 186 A C 2.128 179.739 177.584 0.045 0.000 1.161 186 A CA 1.002 53.056 52.037 0.028 0.000 0.782 186 A CB -0.620 18.488 19.000 0.178 0.000 0.816 186 A HN 0.459 nan 8.150 nan 0.000 0.477 187 A N 1.016 123.847 122.820 0.019 0.000 1.882 187 A HA -0.318 4.002 4.320 0.000 0.000 0.220 187 A C 2.230 179.784 177.584 -0.051 0.000 1.253 187 A CA 2.250 54.278 52.037 -0.014 0.000 0.664 187 A CB -0.662 18.298 19.000 -0.066 0.000 0.838 187 A HN 0.581 nan 8.150 nan 0.000 0.460 188 R N -1.872 118.589 120.500 -0.064 0.000 2.081 188 R HA -0.214 4.126 4.340 0.000 0.000 0.235 188 R C 2.224 178.459 176.300 -0.107 0.000 1.131 188 R CA 1.967 58.013 56.100 -0.091 0.000 0.960 188 R CB -0.508 29.781 30.300 -0.018 0.000 0.856 188 R HN 0.768 nan 8.270 nan 0.000 0.436 189 H N -0.856 118.091 119.070 -0.204 0.000 2.353 189 H HA -0.186 4.370 4.556 0.001 0.000 0.298 189 H C 0.748 175.839 175.328 -0.396 0.000 1.103 189 H CA 2.268 58.118 56.048 -0.331 0.000 1.293 189 H CB -0.037 29.421 29.762 -0.506 0.000 1.372 189 H HN 0.289 nan 8.280 nan 0.000 0.501 190 Y N -1.536 118.736 120.300 -0.047 0.000 2.457 190 Y HA 0.091 4.641 4.550 0.000 0.000 0.263 190 Y C 1.926 177.740 175.900 -0.143 0.000 1.164 190 Y CA 0.157 58.200 58.100 -0.096 0.000 1.274 190 Y CB -0.059 38.393 38.460 -0.014 0.000 1.097 190 Y HN 0.270 nan 8.280 nan 0.000 0.523 191 M N 1.020 120.532 119.600 -0.146 0.000 2.117 191 M HA -0.190 4.290 4.480 0.000 0.000 0.262 191 M C 1.766 177.915 176.300 -0.251 0.000 1.065 191 M CA 1.795 56.913 55.300 -0.303 0.000 1.114 191 M CB -0.345 31.834 32.600 -0.702 0.000 1.361 191 M HN 0.045 nan 8.290 nan 0.000 0.408 192 K N -0.120 120.156 120.400 -0.206 0.000 2.293 192 K HA -0.182 4.139 4.320 0.000 0.000 0.204 192 K C 1.507 178.134 176.600 0.045 0.000 1.045 192 K CA 1.804 58.124 56.287 0.055 0.000 0.933 192 K CB -0.725 31.821 32.500 0.077 0.000 0.736 192 K HN 0.630 nan 8.250 nan 0.000 0.463 193 M N -1.172 118.446 119.600 0.031 0.000 2.405 193 M HA 0.203 4.684 4.480 0.000 0.000 0.292 193 M C -0.586 175.737 176.300 0.039 0.000 1.111 193 M CA -0.052 55.277 55.300 0.047 0.000 0.979 193 M CB 0.824 33.464 32.600 0.067 0.000 1.426 193 M HN -0.320 nan 8.290 nan 0.000 0.509 194 T N 1.236 115.806 114.554 0.026 0.000 2.767 194 T HA 0.269 4.619 4.350 0.000 0.000 0.284 194 T C 0.249 174.979 174.700 0.049 0.000 0.973 194 T CA -0.603 61.515 62.100 0.029 0.000 0.996 194 T CB 1.627 70.501 68.868 0.010 0.000 0.927 194 T HN 0.207 nan 8.240 nan 0.000 0.456 195 D N 1.847 122.283 120.400 0.061 0.000 2.162 195 D HA 0.049 4.689 4.640 0.000 0.000 0.205 195 D C 0.515 176.887 176.300 0.120 0.000 0.964 195 D CA 0.948 54.996 54.000 0.080 0.000 0.847 195 D CB 0.500 41.340 40.800 0.066 0.000 0.988 195 D HN 0.326 nan 8.370 nan 0.000 0.480 196 K N 0.479 120.949 120.400 0.116 0.000 2.477 196 K HA 0.488 4.808 4.320 0.000 0.000 0.255 196 K C -0.993 175.664 176.600 0.096 0.000 0.952 196 K CA -0.767 55.614 56.287 0.157 0.000 0.826 196 K CB 3.290 35.904 32.500 0.190 0.000 1.331 196 K HN -0.263 nan 8.250 nan 0.000 0.437 197 V N 2.047 122.005 119.914 0.073 0.000 2.350 197 V HA 0.323 4.444 4.120 0.000 0.000 0.285 197 V C -0.662 175.440 176.094 0.014 0.000 1.014 197 V CA -0.850 61.464 62.300 0.024 0.000 0.831 197 V CB 1.684 33.500 31.823 -0.011 0.000 1.000 197 V HN 0.431 nan 8.190 nan 0.000 0.433 198 V N 6.954 126.885 119.914 0.028 0.000 2.376 198 V HA 0.585 4.706 4.120 0.000 0.000 0.287 198 V C -0.101 176.006 176.094 0.021 0.000 1.015 198 V CA -0.261 62.053 62.300 0.024 0.000 0.834 198 V CB 1.423 33.274 31.823 0.045 0.000 1.001 198 V HN 0.827 nan 8.190 nan 0.000 0.428 199 M N 2.675 122.278 119.600 0.006 0.000 2.619 199 M HA 0.667 5.148 4.480 0.000 0.000 0.297 199 M C 0.584 176.879 176.300 -0.009 0.000 1.229 199 M CA -0.451 54.859 55.300 0.017 0.000 0.860 199 M CB 2.490 35.113 32.600 0.037 0.000 1.741 199 M HN 0.674 nan 8.290 nan 0.000 0.462 200 G N 0.658 109.452 108.800 -0.010 0.000 2.510 200 G HA2 0.837 4.797 3.960 0.000 0.000 0.280 200 G HA3 0.837 4.797 3.960 0.000 0.000 0.280 200 G C -1.375 173.491 174.900 -0.057 0.000 1.386 200 G CA -0.495 44.583 45.100 -0.035 0.000 1.047 200 G HN 0.859 nan 8.290 nan 0.000 0.527 201 A N -1.521 121.247 122.820 -0.086 0.000 2.547 201 A HA 0.560 4.881 4.320 0.000 0.000 0.297 201 A C 0.025 177.514 177.584 -0.159 0.000 1.056 201 A CA 0.008 51.961 52.037 -0.140 0.000 0.688 201 A CB 1.741 20.630 19.000 -0.185 0.000 1.282 201 A HN 0.582 nan 8.150 nan 0.000 0.400 202 D N 0.826 121.076 120.400 -0.250 0.000 2.183 202 D HA 0.132 4.772 4.640 0.000 0.000 0.205 202 D C 0.695 176.869 176.300 -0.210 0.000 0.962 202 D CA 1.962 55.790 54.000 -0.286 0.000 0.849 202 D CB 0.237 40.631 40.800 -0.677 0.000 0.978 202 D HN 0.885 nan 8.370 nan 0.000 0.488 203 S N -1.014 114.543 115.700 -0.237 0.000 2.565 203 S HA 0.468 4.938 4.470 0.000 0.000 0.274 203 S C -1.278 173.134 174.600 -0.314 0.000 1.144 203 S CA -1.139 56.959 58.200 -0.169 0.000 0.849 203 S CB 1.069 64.287 63.200 0.030 0.000 1.103 203 S HN 0.011 nan 8.310 nan 0.000 0.455 204 I N 2.635 122.898 120.570 -0.511 0.000 2.441 204 I HA 0.499 4.669 4.170 0.000 0.000 0.295 204 I C 1.103 176.779 176.117 -0.735 0.000 0.994 204 I CA -0.292 60.594 61.300 -0.689 0.000 1.144 204 I CB 1.551 38.787 38.000 -1.273 0.000 1.314 204 I HN 1.047 nan 8.210 nan 0.000 0.445 205 T N 1.297 115.525 114.554 -0.544 0.000 2.824 205 T HA 0.234 4.584 4.350 0.000 0.000 0.277 205 T C 1.170 175.656 174.700 -0.357 0.000 0.975 205 T CA -0.476 61.318 62.100 -0.510 0.000 0.966 205 T CB 1.727 70.444 68.868 -0.253 0.000 1.054 205 T HN 0.355 nan 8.240 nan 0.000 0.533 206 V N 1.330 121.075 119.914 -0.282 0.000 2.867 206 V HA -0.092 4.028 4.120 0.000 0.000 0.260 206 V C 1.479 177.509 176.094 -0.106 0.000 1.099 206 V CA 1.770 63.942 62.300 -0.213 0.000 1.122 206 V CB -1.031 30.658 31.823 -0.224 0.000 0.708 206 V HN 0.808 nan 8.190 nan 0.000 0.490 207 N N -0.019 118.621 118.700 -0.100 0.000 2.236 207 N HA 0.192 4.932 4.740 0.000 0.000 0.196 207 N C 1.360 176.836 175.510 -0.058 0.000 1.114 207 N CA 0.925 53.944 53.050 -0.052 0.000 0.859 207 N CB 0.977 39.432 38.487 -0.052 0.000 0.982 207 N HN 0.606 nan 8.380 nan 0.000 0.493 208 G N 0.290 109.026 108.800 -0.108 0.000 2.157 208 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 208 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 208 G C 0.273 175.070 174.900 -0.171 0.000 0.982 208 G CA 0.128 45.151 45.100 -0.128 0.000 0.650 208 G HN 0.581 nan 8.290 nan 0.000 0.527 209 A N -0.373 122.343 122.820 -0.173 0.000 2.425 209 A HA 0.675 4.996 4.320 0.000 0.000 0.249 209 A C 0.396 177.858 177.584 -0.204 0.000 1.084 209 A CA 0.419 52.358 52.037 -0.164 0.000 0.781 209 A CB 1.053 19.974 19.000 -0.132 0.000 1.019 209 A HN 1.166 nan 8.150 nan 0.000 0.490 210 V N 4.111 123.923 119.914 -0.170 0.000 2.417 210 V HA 0.278 4.398 4.120 0.000 0.000 0.291 210 V C -0.363 175.642 176.094 -0.149 0.000 1.024 210 V CA -0.563 61.624 62.300 -0.189 0.000 0.861 210 V CB 1.386 33.108 31.823 -0.168 0.000 0.985 210 V HN 0.671 nan 8.190 nan 0.000 0.436 211 I N 4.714 125.168 120.570 -0.194 0.000 2.315 211 I HA 0.509 4.680 4.170 0.000 0.000 0.291 211 I C 0.044 175.969 176.117 -0.320 0.000 1.006 211 I CA 0.192 61.360 61.300 -0.220 0.000 1.265 211 I CB 0.899 38.737 38.000 -0.270 0.000 1.387 211 I HN 0.723 nan 8.210 nan 0.000 0.475 212 N N 3.816 122.400 118.700 -0.192 0.000 3.020 212 N HA 0.253 4.993 4.740 0.000 0.000 0.248 212 N C -0.880 174.808 175.510 0.298 0.000 1.480 212 N CA -0.754 52.241 53.050 -0.092 0.000 0.874 212 N CB 1.241 39.718 38.487 -0.016 0.000 1.433 212 N HN 0.295 nan 8.380 nan 0.000 0.530 213 K N 1.146 121.782 120.400 0.392 0.000 2.530 213 K HA 0.084 4.404 4.320 0.000 0.000 0.280 213 K C -0.114 176.665 176.600 0.299 0.000 1.004 213 K CA -0.077 56.442 56.287 0.386 0.000 1.071 213 K CB -0.324 32.272 32.500 0.160 0.000 0.876 213 K HN 0.520 nan 8.250 nan 0.000 0.487 214 I N 4.243 124.938 120.570 0.208 0.000 3.075 214 I HA -0.012 4.158 4.170 0.000 0.000 0.320 214 I C 1.355 177.590 176.117 0.198 0.000 1.211 214 I CA 2.482 63.873 61.300 0.153 0.000 1.463 214 I CB -0.046 37.995 38.000 0.069 0.000 1.308 214 I HN 0.883 nan 8.210 nan 0.000 0.553 215 G N 3.486 112.346 108.800 0.100 0.000 2.254 215 G HA2 -0.323 3.637 3.960 0.000 0.000 0.225 215 G HA3 -0.323 3.637 3.960 0.000 0.000 0.225 215 G C 0.988 175.790 174.900 -0.164 0.000 1.003 215 G CA 0.413 45.504 45.100 -0.016 0.000 0.622 215 G HN 0.691 nan 8.290 nan 0.000 0.507 216 T N 1.409 115.938 114.554 -0.041 0.000 2.684 216 T HA 0.053 4.404 4.350 0.000 0.000 0.267 216 T C 2.723 177.395 174.700 -0.047 0.000 1.036 216 T CA 2.747 64.816 62.100 -0.051 0.000 1.148 216 T CB -0.463 68.457 68.868 0.087 0.000 0.863 216 T HN 1.266 nan 8.240 nan 0.000 0.436 217 A N 0.647 123.471 122.820 0.007 0.000 2.015 217 A HA 0.098 4.419 4.320 0.000 0.000 0.219 217 A C 2.296 179.885 177.584 0.008 0.000 1.163 217 A CA 0.889 52.955 52.037 0.047 0.000 0.646 217 A CB -0.691 18.358 19.000 0.081 0.000 0.806 217 A HN 0.469 nan 8.150 nan 0.000 0.448 218 L N -0.534 120.664 121.223 -0.041 0.000 2.027 218 L HA -0.151 4.189 4.340 0.000 0.000 0.206 218 L C 2.458 179.262 176.870 -0.109 0.000 1.074 218 L CA 1.345 56.144 54.840 -0.069 0.000 0.745 218 L CB -0.363 41.653 42.059 -0.072 0.000 0.898 218 L HN 0.421 nan 8.230 nan 0.000 0.433 219 I N -0.264 120.220 120.570 -0.142 0.000 2.127 219 I HA -0.309 3.861 4.170 0.000 0.000 0.241 219 I C 2.793 178.838 176.117 -0.120 0.000 1.075 219 I CA 1.312 62.524 61.300 -0.146 0.000 1.334 219 I CB -0.605 37.279 38.000 -0.194 0.000 1.040 219 I HN 0.216 nan 8.210 nan 0.000 0.405 220 A N 0.850 123.615 122.820 -0.091 0.000 1.940 220 A HA -0.214 4.106 4.320 0.000 0.000 0.219 220 A C 2.425 179.892 177.584 -0.194 0.000 1.176 220 A CA 1.524 53.521 52.037 -0.067 0.000 0.631 220 A CB -0.885 18.136 19.000 0.035 0.000 0.814 220 A HN 0.488 nan 8.150 nan 0.000 0.446 221 L N -0.886 120.161 121.223 -0.294 0.000 2.046 221 L HA -0.143 4.197 4.340 0.000 0.000 0.208 221 L C 2.617 179.270 176.870 -0.363 0.000 1.077 221 L CA 2.416 56.888 54.840 -0.613 0.000 0.747 221 L CB -0.597 41.232 42.059 -0.383 0.000 0.896 221 L HN 0.474 nan 8.230 nan 0.000 0.432 222 T N -0.963 113.479 114.554 -0.186 0.000 3.023 222 T HA 0.024 4.374 4.350 0.000 0.000 0.266 222 T C 1.705 176.388 174.700 -0.027 0.000 1.093 222 T CA 0.939 62.995 62.100 -0.075 0.000 1.129 222 T CB 0.042 68.867 68.868 -0.070 0.000 0.899 222 T HN 0.508 nan 8.240 nan 0.000 0.491 223 A N 1.131 123.897 122.820 -0.089 0.000 1.929 223 A HA 0.071 4.391 4.320 0.000 0.000 0.216 223 A C 2.347 179.934 177.584 0.005 0.000 1.176 223 A CA 1.077 53.087 52.037 -0.046 0.000 0.628 223 A CB -0.390 18.576 19.000 -0.056 0.000 0.816 223 A HN 0.265 nan 8.150 nan 0.000 0.444 224 K N 0.191 120.552 120.400 -0.065 0.000 2.155 224 K HA -0.115 4.206 4.320 0.000 0.000 0.203 224 K C 1.910 178.505 176.600 -0.008 0.000 1.052 224 K CA 1.449 57.713 56.287 -0.039 0.000 0.948 224 K CB -0.242 32.185 32.500 -0.121 0.000 0.728 224 K HN 0.727 nan 8.250 nan 0.000 0.448 225 E N -0.260 119.929 120.200 -0.018 0.000 2.118 225 E HA -0.212 4.139 4.350 0.000 0.000 0.195 225 E C 0.710 177.308 176.600 -0.005 0.000 0.992 225 E CA 1.328 57.727 56.400 -0.002 0.000 0.804 225 E CB -0.020 29.699 29.700 0.033 0.000 0.741 225 E HN 0.379 nan 8.360 nan 0.000 0.458 226 H N -0.211 118.840 119.070 -0.032 0.000 2.529 226 H HA 0.247 4.803 4.556 0.000 0.000 0.277 226 H C -0.150 175.188 175.328 0.017 0.000 1.004 226 H CA 0.204 56.247 56.048 -0.008 0.000 1.167 226 H CB 0.465 30.222 29.762 -0.008 0.000 1.445 226 H HN 0.045 nan 8.280 nan 0.000 0.554 227 R N -0.449 120.122 120.500 0.117 0.000 3.516 227 R HA -0.131 4.209 4.340 0.000 0.000 0.271 227 R C -0.751 175.638 176.300 0.149 0.000 1.098 227 R CA 0.220 56.387 56.100 0.112 0.000 0.732 227 R CB -3.060 27.297 30.300 0.094 0.000 1.152 227 R HN 0.133 nan 8.270 nan 0.000 0.455 228 V N 0.778 120.777 119.914 0.142 0.000 2.607 228 V HA 0.171 4.291 4.120 0.000 0.000 0.289 228 V C 1.264 177.477 176.094 0.198 0.000 1.053 228 V CA -0.856 61.539 62.300 0.159 0.000 0.996 228 V CB 1.412 33.295 31.823 0.100 0.000 0.995 228 V HN 0.359 nan 8.190 nan 0.000 0.476 229 W N 4.048 125.365 121.300 0.028 0.000 2.417 229 W HA 0.072 4.732 4.660 0.001 0.000 0.332 229 W C -0.437 176.096 176.519 0.023 0.000 1.413 229 W CA 0.129 57.490 57.345 0.027 0.000 1.299 229 W CB 0.593 30.069 29.460 0.026 0.000 1.304 229 W HN 0.515 nan 8.180 nan 0.000 0.565 230 T N 8.312 122.623 114.554 -0.405 0.000 2.842 230 T HA 0.370 4.720 4.350 0.000 0.000 0.308 230 T C 0.095 174.539 174.700 -0.427 0.000 1.041 230 T CA -0.491 61.427 62.100 -0.303 0.000 0.964 230 T CB 0.576 69.336 68.868 -0.180 0.000 0.972 230 T HN 0.266 nan 8.240 nan 0.000 0.460 231 M N 4.155 123.593 119.600 -0.270 0.000 2.336 231 M HA 0.545 5.026 4.480 0.000 0.000 0.342 231 M C -0.741 175.492 176.300 -0.111 0.000 1.128 231 M CA -0.983 54.196 55.300 -0.203 0.000 1.016 231 M CB 1.791 34.345 32.600 -0.077 0.000 1.665 231 M HN 0.224 nan 8.290 nan 0.000 0.445 232 I N 2.745 123.249 120.570 -0.110 0.000 2.354 232 I HA 0.392 4.562 4.170 0.000 0.000 0.286 232 I C 0.085 176.164 176.117 -0.062 0.000 1.007 232 I CA -0.597 60.651 61.300 -0.086 0.000 1.167 232 I CB 1.154 39.085 38.000 -0.116 0.000 1.320 232 I HN 0.782 nan 8.210 nan 0.000 0.458 233 A N 5.987 128.784 122.820 -0.039 0.000 2.354 233 A HA 0.765 5.085 4.320 0.000 0.000 0.281 233 A C 0.146 177.707 177.584 -0.038 0.000 1.174 233 A CA -0.157 51.868 52.037 -0.020 0.000 0.828 233 A CB 0.227 19.224 19.000 -0.005 0.000 1.099 233 A HN 0.899 nan 8.150 nan 0.000 0.516 234 A N 3.403 126.209 122.820 -0.024 0.000 2.540 234 A HA 0.610 4.930 4.320 0.000 0.000 0.297 234 A C -0.655 176.932 177.584 0.004 0.000 1.056 234 A CA -0.754 51.262 52.037 -0.035 0.000 0.700 234 A CB 0.621 19.567 19.000 -0.090 0.000 1.280 234 A HN 0.772 nan 8.150 nan 0.000 0.398 235 E N 0.608 120.734 120.200 -0.123 0.000 2.404 235 E HA 0.304 4.655 4.350 0.000 0.000 0.261 235 E C 1.595 178.105 176.600 -0.150 0.000 1.074 235 E CA 0.653 56.861 56.400 -0.319 0.000 0.917 235 E CB 0.544 29.722 29.700 -0.871 0.000 0.965 235 E HN 0.765 nan 8.360 nan 0.000 0.433 236 T N -0.705 113.738 114.554 -0.185 0.000 2.803 236 T HA -0.268 4.083 4.350 0.000 0.000 0.269 236 T C 1.507 176.460 174.700 0.421 0.000 1.052 236 T CA 1.578 63.658 62.100 -0.032 0.000 1.136 236 T CB -0.570 68.252 68.868 -0.078 0.000 0.864 236 T HN 0.614 nan 8.240 nan 0.000 0.467 237 Y N 0.664 121.249 120.300 0.475 0.000 2.553 237 Y HA 0.496 5.046 4.550 0.000 0.000 0.303 237 Y C 1.911 177.937 175.900 0.209 0.000 1.194 237 Y CA -0.689 57.593 58.100 0.304 0.000 1.305 237 Y CB -0.537 38.086 38.460 0.271 0.000 1.045 237 Y HN 0.118 nan 8.280 nan 0.000 0.514 238 K N -0.084 120.483 120.400 0.278 0.000 2.374 238 K HA 0.157 4.477 4.320 0.000 0.000 0.196 238 K C -0.776 175.914 176.600 0.150 0.000 1.023 238 K CA -0.266 56.125 56.287 0.174 0.000 1.103 238 K CB 0.172 32.682 32.500 0.016 0.000 0.848 238 K HN 0.101 nan 8.250 nan 0.000 0.528 239 F N 1.608 121.581 119.950 0.039 0.000 2.396 239 F HA 0.186 4.713 4.527 0.001 0.000 0.343 239 F C 0.611 176.397 175.800 -0.023 0.000 1.104 239 F CA -0.699 57.274 58.000 -0.044 0.000 1.161 239 F CB 0.608 39.627 39.000 0.032 0.000 1.146 239 F HN 0.125 nan 8.300 nan 0.000 0.522 240 H N 0.978 120.067 119.070 0.031 0.000 2.895 240 H HA 0.471 5.028 4.556 0.000 0.000 0.373 240 H C -2.706 172.496 175.328 -0.211 0.000 1.174 240 H CA -2.613 53.393 56.048 -0.070 0.000 1.144 240 H CB 1.005 30.737 29.762 -0.050 0.000 1.793 240 H HN 0.172 nan 8.280 nan 0.000 0.551 241 P HA -0.131 nan 4.420 nan 0.000 0.217 241 P C -0.160 177.041 177.300 -0.166 0.000 1.148 241 P CA 1.418 64.213 63.100 -0.508 0.000 0.828 241 P CB 0.244 31.655 31.700 -0.481 0.000 0.783 242 E N -1.108 119.150 120.200 0.098 0.000 2.391 242 E HA 0.172 4.522 4.350 0.000 0.000 0.255 242 E C -0.001 176.641 176.600 0.069 0.000 1.187 242 E CA 0.475 56.943 56.400 0.113 0.000 0.941 242 E CB 0.020 29.799 29.700 0.132 0.000 1.010 242 E HN -0.126 nan 8.360 nan 0.000 0.458 243 T N 2.082 116.666 114.554 0.050 0.000 2.794 243 T HA 0.283 4.633 4.350 0.000 0.000 0.280 243 T C 0.493 175.215 174.700 0.038 0.000 0.987 243 T CA -0.453 61.657 62.100 0.018 0.000 0.993 243 T CB 0.593 69.468 68.868 0.012 0.000 0.939 243 T HN 0.331 nan 8.240 nan 0.000 0.449 244 M N 2.170 121.784 119.600 0.023 0.000 2.292 244 M HA 0.265 4.745 4.480 0.000 0.000 0.286 244 M C -0.327 175.977 176.300 0.005 0.000 1.002 244 M CA -0.137 55.181 55.300 0.030 0.000 1.029 244 M CB 0.277 32.909 32.600 0.053 0.000 1.537 244 M HN 0.320 nan 8.290 nan 0.000 0.543 245 L N 0.547 121.763 121.223 -0.012 0.000 2.343 245 L HA 0.696 5.036 4.340 0.000 0.000 0.275 245 L C 0.872 177.735 176.870 -0.012 0.000 1.056 245 L CA 0.964 55.792 54.840 -0.019 0.000 0.804 245 L CB 1.365 43.398 42.059 -0.043 0.000 1.203 245 L HN 0.506 nan 8.230 nan 0.000 0.440 246 G N 1.992 110.787 108.800 -0.008 0.000 2.307 246 G HA2 -0.171 3.789 3.960 0.000 0.000 0.210 246 G HA3 -0.171 3.789 3.960 0.000 0.000 0.210 246 G C 0.032 174.934 174.900 0.003 0.000 1.005 246 G CA 0.217 45.314 45.100 -0.004 0.000 0.634 246 G HN 0.859 nan 8.290 nan 0.000 0.496 247 Q N 0.885 120.688 119.800 0.004 0.000 2.293 247 Q HA 0.741 5.082 4.340 0.000 0.000 0.216 247 Q C 1.124 177.127 176.000 0.004 0.000 1.003 247 Q CA -0.351 55.455 55.803 0.005 0.000 0.995 247 Q CB 1.186 29.926 28.738 0.004 0.000 1.172 247 Q HN 0.470 nan 8.270 nan 0.000 0.518 248 L N -0.145 121.078 121.223 -0.001 0.000 2.189 248 L HA 0.169 4.509 4.340 0.000 0.000 0.199 248 L C 0.884 177.739 176.870 -0.025 0.000 1.074 248 L CA -0.045 54.791 54.840 -0.007 0.000 0.783 248 L CB -0.217 41.837 42.059 -0.009 0.000 0.955 248 L HN 0.294 nan 8.230 nan 0.000 0.460 249 V N 2.750 122.646 119.914 -0.030 0.000 2.964 249 V HA -0.195 3.925 4.120 0.000 0.000 0.286 249 V C 0.567 176.635 176.094 -0.042 0.000 1.363 249 V CA 0.598 62.873 62.300 -0.043 0.000 1.411 249 V CB -0.693 31.114 31.823 -0.027 0.000 0.835 249 V HN 0.268 nan 8.190 nan 0.000 0.487 250 E N 4.801 124.957 120.200 -0.073 0.000 2.360 250 E HA 0.116 4.466 4.350 0.000 0.000 0.269 250 E C 1.027 177.612 176.600 -0.026 0.000 1.022 250 E CA -0.453 55.907 56.400 -0.066 0.000 0.887 250 E CB 1.025 30.646 29.700 -0.131 0.000 0.990 250 E HN 0.434 nan 8.360 nan 0.000 0.426 251 I N 1.152 121.737 120.570 0.025 0.000 2.179 251 I HA -0.177 3.993 4.170 0.000 0.000 0.242 251 I C 0.976 177.125 176.117 0.053 0.000 1.088 251 I CA 1.542 62.891 61.300 0.082 0.000 1.357 251 I CB -0.330 37.804 38.000 0.223 0.000 1.051 251 I HN 0.588 nan 8.210 nan 0.000 0.409 252 E N 0.527 120.720 120.200 -0.011 0.000 2.454 252 E HA 0.185 4.535 4.350 0.000 0.000 0.315 252 E C -0.985 175.527 176.600 -0.147 0.000 0.907 252 E CA -0.381 55.970 56.400 -0.081 0.000 0.797 252 E CB 1.010 30.651 29.700 -0.098 0.000 1.396 252 E HN -0.109 nan 8.360 nan 0.000 0.389 253 M N 3.850 123.374 119.600 -0.126 0.000 2.105 253 M HA 0.348 4.828 4.480 0.000 0.000 0.350 253 M C 0.055 176.286 176.300 -0.115 0.000 1.308 253 M CA 0.093 55.313 55.300 -0.134 0.000 1.108 253 M CB 0.373 32.882 32.600 -0.151 0.000 1.622 253 M HN 0.396 nan 8.290 nan 0.000 0.468 254 R N 0.847 121.276 120.500 -0.117 0.000 2.532 254 R HA 0.244 4.585 4.340 0.000 0.000 0.272 254 R C -0.361 175.901 176.300 -0.063 0.000 1.032 254 R CA -0.915 55.127 56.100 -0.098 0.000 1.089 254 R CB 0.802 31.027 30.300 -0.124 0.000 1.098 254 R HN 0.504 nan 8.270 nan 0.000 0.526 255 D N 1.824 122.193 120.400 -0.052 0.000 2.583 255 D HA -0.044 4.597 4.640 0.000 0.000 0.232 255 D C -1.593 174.688 176.300 -0.032 0.000 1.128 255 D CA -0.978 53.000 54.000 -0.037 0.000 0.859 255 D CB 0.917 41.695 40.800 -0.036 0.000 1.169 255 D HN 0.155 nan 8.370 nan 0.000 0.481 256 P HA -0.135 nan 4.420 nan 0.000 0.218 256 P C 1.039 178.304 177.300 -0.057 0.000 1.148 256 P CA 1.576 64.662 63.100 -0.024 0.000 0.822 256 P CB -0.089 31.602 31.700 -0.015 0.000 0.784 257 T N -3.529 110.988 114.554 -0.061 0.000 3.155 257 T HA -0.073 4.277 4.350 0.000 0.000 0.264 257 T C 1.453 176.131 174.700 -0.037 0.000 1.160 257 T CA 0.769 62.829 62.100 -0.068 0.000 1.075 257 T CB -0.743 68.090 68.868 -0.059 0.000 0.921 257 T HN 0.241 nan 8.240 nan 0.000 0.533 258 E N 0.600 120.781 120.200 -0.031 0.000 2.107 258 E HA -0.025 4.325 4.350 0.000 0.000 0.191 258 E C 2.060 178.653 176.600 -0.012 0.000 0.982 258 E CA 0.850 57.241 56.400 -0.015 0.000 0.809 258 E CB -0.072 29.606 29.700 -0.036 0.000 0.756 258 E HN 0.469 nan 8.360 nan 0.000 0.459 259 V N 1.498 121.392 119.914 -0.034 0.000 2.300 259 V HA -0.079 4.041 4.120 0.000 0.000 0.233 259 V C 1.162 177.246 176.094 -0.016 0.000 1.052 259 V CA 0.705 62.987 62.300 -0.031 0.000 1.026 259 V CB 0.005 31.813 31.823 -0.026 0.000 0.661 259 V HN 0.157 nan 8.190 nan 0.000 0.470 260 I N 2.318 122.833 120.570 -0.091 0.000 2.291 260 I HA 0.334 4.505 4.170 0.000 0.000 0.292 260 I C -2.473 173.547 176.117 -0.162 0.000 1.064 260 I CA -2.992 58.201 61.300 -0.178 0.000 1.269 260 I CB 0.049 37.744 38.000 -0.508 0.000 1.418 260 I HN 0.165 nan 8.210 nan 0.000 0.485 261 P HA -0.080 nan 4.420 nan 0.000 0.266 261 P C 0.957 178.190 177.300 -0.110 0.000 1.186 261 P CA 0.281 63.344 63.100 -0.062 0.000 0.767 261 P CB 0.906 32.594 31.700 -0.019 0.000 0.820 262 E N 2.219 122.370 120.200 -0.082 0.000 2.085 262 E HA -0.278 4.072 4.350 0.000 0.000 0.194 262 E C 1.379 177.928 176.600 -0.085 0.000 0.994 262 E CA 1.799 58.146 56.400 -0.088 0.000 0.801 262 E CB -0.872 28.795 29.700 -0.056 0.000 0.743 262 E HN 0.370 nan 8.360 nan 0.000 0.453 263 D N -0.397 119.968 120.400 -0.059 0.000 2.311 263 D HA -0.182 4.458 4.640 0.000 0.000 0.212 263 D C 1.631 177.902 176.300 -0.048 0.000 0.972 263 D CA 1.324 55.299 54.000 -0.041 0.000 0.887 263 D CB 0.023 40.810 40.800 -0.022 0.000 0.915 263 D HN 0.556 nan 8.370 nan 0.000 0.497 264 E N -1.267 118.876 120.200 -0.095 0.000 2.306 264 E HA -0.031 4.319 4.350 0.000 0.000 0.201 264 E C 1.912 178.326 176.600 -0.310 0.000 0.874 264 E CA -0.313 56.017 56.400 -0.116 0.000 0.972 264 E CB -0.249 29.409 29.700 -0.071 0.000 0.957 264 E HN 0.095 nan 8.360 nan 0.000 0.492 265 L N 2.148 123.101 121.223 -0.449 0.000 2.263 265 L HA -0.164 4.176 4.340 0.000 0.000 0.216 265 L C 1.678 178.368 176.870 -0.301 0.000 1.111 265 L CA 1.733 56.210 54.840 -0.604 0.000 0.773 265 L CB -0.233 41.571 42.059 -0.425 0.000 0.906 265 L HN 0.058 nan 8.230 nan 0.000 0.439 266 K N -1.558 118.747 120.400 -0.158 0.000 2.097 266 K HA -0.108 4.212 4.320 0.000 0.000 0.205 266 K C 1.872 178.480 176.600 0.014 0.000 1.050 266 K CA 1.675 57.930 56.287 -0.054 0.000 0.938 266 K CB -0.448 32.032 32.500 -0.033 0.000 0.718 266 K HN 0.369 nan 8.250 nan 0.000 0.442 267 T N 0.768 115.351 114.554 0.049 0.000 2.595 267 T HA -0.155 4.196 4.350 0.000 0.000 0.264 267 T C 0.388 175.257 174.700 0.281 0.000 1.058 267 T CA 0.924 63.127 62.100 0.171 0.000 1.166 267 T CB -0.331 68.691 68.868 0.256 0.000 0.863 267 T HN 0.178 nan 8.240 nan 0.000 0.415 268 W N 2.374 123.673 121.300 -0.001 0.000 2.470 268 W HA 0.186 4.847 4.660 0.000 0.000 0.341 268 W C -2.256 174.260 176.519 -0.006 0.000 1.199 268 W CA -2.334 55.008 57.345 -0.006 0.000 1.339 268 W CB -1.333 28.122 29.460 -0.008 0.000 1.178 268 W HN 0.145 nan 8.180 nan 0.000 0.578 269 P HA -0.017 nan 4.420 nan 0.000 0.270 269 P C 0.932 178.300 177.300 0.114 0.000 1.223 269 P CA -0.015 63.149 63.100 0.107 0.000 0.785 269 P CB 0.539 32.266 31.700 0.044 0.000 0.923 270 K N 1.654 122.098 120.400 0.073 0.000 2.211 270 K HA -0.129 4.191 4.320 0.000 0.000 0.203 270 K C 0.781 177.415 176.600 0.056 0.000 1.050 270 K CA 1.358 57.683 56.287 0.063 0.000 0.945 270 K CB -0.554 31.972 32.500 0.044 0.000 0.732 270 K HN 0.329 nan 8.250 nan 0.000 0.451 271 N N 1.611 120.336 118.700 0.042 0.000 2.413 271 N HA 0.025 4.765 4.740 0.000 0.000 0.207 271 N C -0.357 175.162 175.510 0.015 0.000 1.206 271 N CA 0.158 53.222 53.050 0.023 0.000 0.832 271 N CB -0.110 38.381 38.487 0.006 0.000 1.037 271 N HN 0.299 nan 8.380 nan 0.000 0.467 272 I N 0.885 121.487 120.570 0.054 0.000 2.382 272 I HA 0.184 4.355 4.170 0.000 0.000 0.285 272 I C -0.473 175.687 176.117 0.072 0.000 1.007 272 I CA -0.614 60.725 61.300 0.066 0.000 1.142 272 I CB 1.226 39.337 38.000 0.186 0.000 1.289 272 I HN -0.071 nan 8.210 nan 0.000 0.453 273 E N 5.831 126.011 120.200 -0.033 0.000 2.174 273 E HA 0.352 4.702 4.350 0.000 0.000 0.282 273 E C -0.905 175.635 176.600 -0.100 0.000 0.992 273 E CA -0.675 55.703 56.400 -0.037 0.000 0.803 273 E CB 2.616 32.276 29.700 -0.066 0.000 1.090 273 E HN 0.242 nan 8.360 nan 0.000 0.396 274 V N 4.445 124.391 119.914 0.054 0.000 2.320 274 V HA 0.122 4.242 4.120 0.000 0.000 0.265 274 V C -0.678 175.565 176.094 0.249 0.000 1.048 274 V CA -0.706 61.640 62.300 0.077 0.000 0.865 274 V CB -0.285 31.552 31.823 0.024 0.000 1.043 274 V HN 0.592 nan 8.190 nan 0.000 0.474 275 W N 3.380 124.684 121.300 0.007 0.000 2.365 275 W HA 0.433 5.093 4.660 0.000 0.000 0.316 275 W C 0.516 177.019 176.519 -0.026 0.000 1.164 275 W CA -1.198 56.140 57.345 -0.010 0.000 1.204 275 W CB 0.509 29.968 29.460 -0.003 0.000 1.213 275 W HN 0.537 nan 8.180 nan 0.000 0.539 276 N N 3.580 122.374 118.700 0.156 0.000 2.790 276 N HA 0.329 5.069 4.740 0.000 0.000 0.256 276 N C -2.919 172.575 175.510 -0.027 0.000 1.409 276 N CA -1.854 51.222 53.050 0.043 0.000 0.799 276 N CB 0.883 39.370 38.487 0.000 0.000 1.170 276 N HN -0.121 nan 8.380 nan 0.000 0.507 277 P HA 0.168 nan 4.420 nan 0.000 0.271 277 P C 0.064 177.274 177.300 -0.150 0.000 1.216 277 P CA -0.136 62.918 63.100 -0.077 0.000 0.776 277 P CB 1.174 32.864 31.700 -0.017 0.000 0.881 278 A N 2.287 124.924 122.820 -0.305 0.000 1.943 278 A HA 0.184 4.504 4.320 0.000 0.000 0.213 278 A C 0.203 177.416 177.584 -0.619 0.000 1.181 278 A CA 1.324 52.995 52.037 -0.609 0.000 0.653 278 A CB -0.451 17.931 19.000 -1.029 0.000 0.833 278 A HN 0.483 nan 8.150 nan 0.000 0.451 279 F N -0.788 119.163 119.950 0.003 0.000 2.650 279 F HA 0.558 5.086 4.527 0.001 0.000 0.320 279 F C -0.761 175.046 175.800 0.012 0.000 1.091 279 F CA -1.877 56.130 58.000 0.011 0.000 0.962 279 F CB 1.277 40.280 39.000 0.004 0.000 1.363 279 F HN 0.188 nan 8.300 nan 0.000 0.482 280 D N -1.189 119.356 120.400 0.242 0.000 2.559 280 D HA 0.603 5.243 4.640 0.000 0.000 0.250 280 D C -1.582 174.773 176.300 0.093 0.000 1.135 280 D CA -0.702 53.377 54.000 0.131 0.000 0.955 280 D CB 1.646 42.505 40.800 0.098 0.000 1.442 280 D HN 0.242 nan 8.370 nan 0.000 0.471 281 V N 0.565 120.511 119.914 0.054 0.000 2.328 281 V HA 0.403 4.523 4.120 0.000 0.000 0.278 281 V C 0.018 176.115 176.094 0.005 0.000 1.021 281 V CA -0.571 61.737 62.300 0.013 0.000 0.838 281 V CB 1.068 32.891 31.823 -0.001 0.000 0.999 281 V HN 0.636 nan 8.190 nan 0.000 0.447 282 T N 8.464 123.012 114.554 -0.010 0.000 2.749 282 T HA 0.303 4.653 4.350 0.000 0.000 0.295 282 T C -2.427 172.228 174.700 -0.075 0.000 0.936 282 T CA -0.934 61.170 62.100 0.005 0.000 1.060 282 T CB 1.160 70.036 68.868 0.014 0.000 0.904 282 T HN 0.410 nan 8.240 nan 0.000 0.500 283 P HA 0.101 nan 4.420 nan 0.000 0.268 283 P C -1.559 175.575 177.300 -0.277 0.000 1.205 283 P CA -1.453 61.471 63.100 -0.294 0.000 0.771 283 P CB 0.280 31.643 31.700 -0.561 0.000 0.858 284 P HA -0.219 nan 4.420 nan 0.000 0.217 284 P C 0.824 178.041 177.300 -0.138 0.000 1.148 284 P CA 1.678 64.693 63.100 -0.141 0.000 0.828 284 P CB 0.089 31.734 31.700 -0.091 0.000 0.783 285 E N -0.962 119.106 120.200 -0.219 0.000 2.267 285 E HA -0.167 4.183 4.350 0.000 0.000 0.197 285 E C 1.174 177.777 176.600 0.005 0.000 0.998 285 E CA 1.061 57.367 56.400 -0.157 0.000 0.830 285 E CB -0.924 28.627 29.700 -0.248 0.000 0.751 285 E HN 0.465 nan 8.360 nan 0.000 0.491 286 Y N -0.868 119.403 120.300 -0.049 0.000 2.493 286 Y HA 0.287 4.837 4.550 0.000 0.000 0.275 286 Y C 0.017 175.856 175.900 -0.101 0.000 1.183 286 Y CA -0.783 57.281 58.100 -0.061 0.000 1.258 286 Y CB 0.099 38.529 38.460 -0.049 0.000 1.108 286 Y HN -0.240 nan 8.280 nan 0.000 0.521 287 V N 0.606 120.518 119.914 -0.003 0.000 2.588 287 V HA 0.228 4.348 4.120 0.000 0.000 0.304 287 V C 0.287 176.261 176.094 -0.199 0.000 1.042 287 V CA -0.852 61.377 62.300 -0.118 0.000 0.877 287 V CB 2.311 34.058 31.823 -0.126 0.000 0.996 287 V HN 0.088 nan 8.190 nan 0.000 0.425 288 D N 2.100 122.270 120.400 -0.383 0.000 2.149 288 D HA 0.045 4.686 4.640 0.000 0.000 0.206 288 D C 0.488 176.526 176.300 -0.436 0.000 0.967 288 D CA 1.568 55.236 54.000 -0.553 0.000 0.848 288 D CB 0.846 40.834 40.800 -1.354 0.000 0.998 288 D HN 0.509 nan 8.370 nan 0.000 0.474 289 V N -1.823 117.831 119.914 -0.432 0.000 3.147 289 V HA 0.528 4.649 4.120 0.000 0.000 0.306 289 V C -0.955 175.035 176.094 -0.173 0.000 1.209 289 V CA -1.113 61.045 62.300 -0.237 0.000 1.023 289 V CB 2.633 34.383 31.823 -0.122 0.000 1.059 289 V HN -0.119 nan 8.190 nan 0.000 0.435 290 I N 2.693 123.198 120.570 -0.109 0.000 2.378 290 I HA 0.476 4.646 4.170 0.000 0.000 0.291 290 I C -0.516 175.578 176.117 -0.038 0.000 0.992 290 I CA -0.553 60.711 61.300 -0.059 0.000 1.154 290 I CB 1.897 39.903 38.000 0.009 0.000 1.315 290 I HN 0.532 nan 8.210 nan 0.000 0.448 291 I N 6.029 126.586 120.570 -0.022 0.000 2.278 291 I HA 0.139 4.309 4.170 0.000 0.000 0.296 291 I C 0.457 176.567 176.117 -0.012 0.000 1.121 291 I CA 0.228 61.523 61.300 -0.010 0.000 1.267 291 I CB 0.396 38.423 38.000 0.046 0.000 1.447 291 I HN 0.559 nan 8.210 nan 0.000 0.509 292 T N 4.606 119.109 114.554 -0.086 0.000 2.902 292 T HA 0.089 4.440 4.350 0.000 0.000 0.280 292 T C 1.367 176.026 174.700 -0.069 0.000 0.992 292 T CA -0.565 61.481 62.100 -0.089 0.000 1.015 292 T CB 1.258 70.026 68.868 -0.168 0.000 1.044 292 T HN 0.655 nan 8.240 nan 0.000 0.520 293 E N 1.399 121.584 120.200 -0.025 0.000 2.516 293 E HA -0.127 4.223 4.350 0.000 0.000 0.199 293 E C 1.205 177.886 176.600 0.136 0.000 1.069 293 E CA 0.566 57.019 56.400 0.089 0.000 0.876 293 E CB -0.025 29.684 29.700 0.014 0.000 0.843 293 E HN 0.628 nan 8.360 nan 0.000 0.530 294 R N -0.248 120.214 120.500 -0.063 0.000 2.437 294 R HA 0.435 4.776 4.340 0.000 0.000 0.257 294 R C 0.575 176.630 176.300 -0.408 0.000 0.927 294 R CA 0.228 56.280 56.100 -0.080 0.000 1.078 294 R CB 0.710 30.953 30.300 -0.095 0.000 1.161 294 R HN 0.109 nan 8.270 nan 0.000 0.529 295 G N 0.510 108.712 108.800 -0.998 0.000 2.339 295 G HA2 0.094 4.054 3.960 0.000 0.000 0.381 295 G HA3 0.094 4.054 3.960 0.000 0.000 0.381 295 G C -1.186 173.241 174.900 -0.789 0.000 1.400 295 G CA -0.933 43.298 45.100 -1.448 0.000 1.002 295 G HN 0.093 nan 8.290 nan 0.000 0.633 296 I N 0.779 121.009 120.570 -0.567 0.000 2.519 296 I HA 0.594 4.764 4.170 0.000 0.000 0.287 296 I C 0.823 176.832 176.117 -0.181 0.000 1.047 296 I CA -0.368 60.790 61.300 -0.237 0.000 1.381 296 I CB 0.930 38.888 38.000 -0.071 0.000 1.417 296 I HN 0.681 nan 8.210 nan 0.000 0.540 297 I N 3.305 123.789 120.570 -0.143 0.000 3.006 297 I HA 0.621 4.791 4.170 0.000 0.000 0.306 297 I C -3.003 172.996 176.117 -0.196 0.000 1.250 297 I CA -2.649 58.552 61.300 -0.165 0.000 0.996 297 I CB 2.202 40.101 38.000 -0.168 0.000 1.261 297 I HN 0.162 nan 8.210 nan 0.000 0.442 298 P HA 0.351 nan 4.420 nan 0.000 0.279 298 P C -2.287 174.774 177.300 -0.397 0.000 1.239 298 P CA -1.471 61.341 63.100 -0.481 0.000 0.789 298 P CB 0.521 31.565 31.700 -1.093 0.000 0.933 299 P HA -0.213 nan 4.420 nan 0.000 0.217 299 P C 1.146 178.412 177.300 -0.056 0.000 1.148 299 P CA 1.504 64.532 63.100 -0.121 0.000 0.834 299 P CB -0.587 31.055 31.700 -0.097 0.000 0.783 300 Y N -2.097 118.192 120.300 -0.018 0.000 2.574 300 Y HA 0.190 4.740 4.550 0.000 0.000 0.294 300 Y C 1.817 177.724 175.900 0.011 0.000 1.142 300 Y CA 0.498 58.593 58.100 -0.009 0.000 1.314 300 Y CB -1.207 37.247 38.460 -0.011 0.000 0.991 300 Y HN -0.170 nan 8.280 nan 0.000 0.555 301 A N 0.768 123.517 122.820 -0.119 0.000 2.302 301 A HA 0.506 4.826 4.320 0.000 0.000 0.219 301 A C 2.091 179.683 177.584 0.013 0.000 1.243 301 A CA 0.511 52.522 52.037 -0.044 0.000 0.856 301 A CB -0.880 17.988 19.000 -0.220 0.000 0.893 301 A HN 0.608 nan 8.150 nan 0.000 0.491 302 A N 0.033 122.910 122.820 0.094 0.000 1.969 302 A HA -0.038 4.282 4.320 0.000 0.000 0.218 302 A C 1.925 179.578 177.584 0.115 0.000 1.169 302 A CA 1.298 53.469 52.037 0.223 0.000 0.635 302 A CB -0.408 18.770 19.000 0.296 0.000 0.810 302 A HN 0.595 nan 8.150 nan 0.000 0.445 303 I N -0.510 120.113 120.570 0.087 0.000 2.493 303 I HA -0.186 3.984 4.170 0.000 0.000 0.254 303 I C 1.356 177.543 176.117 0.117 0.000 1.160 303 I CA 1.389 62.744 61.300 0.092 0.000 1.445 303 I CB -0.155 37.935 38.000 0.149 0.000 1.086 303 I HN 0.310 nan 8.210 nan 0.000 0.433 304 D N 0.842 121.280 120.400 0.064 0.000 2.117 304 D HA -0.147 4.494 4.640 0.000 0.000 0.198 304 D C 2.233 178.505 176.300 -0.046 0.000 0.982 304 D CA 1.368 55.385 54.000 0.027 0.000 0.828 304 D CB 0.013 40.818 40.800 0.008 0.000 0.967 304 D HN 0.419 nan 8.370 nan 0.000 0.464 305 I N 1.089 121.578 120.570 -0.135 0.000 2.226 305 I HA -0.226 3.945 4.170 0.000 0.000 0.245 305 I C 2.403 178.385 176.117 -0.224 0.000 1.100 305 I CA 0.675 61.802 61.300 -0.288 0.000 1.374 305 I CB -0.118 37.528 38.000 -0.590 0.000 1.057 305 I HN -0.046 nan 8.210 nan 0.000 0.413 306 L N 0.172 121.373 121.223 -0.036 0.000 2.265 306 L HA -0.188 4.152 4.340 0.000 0.000 0.215 306 L C 2.623 179.617 176.870 0.207 0.000 1.117 306 L CA 1.021 55.958 54.840 0.161 0.000 0.782 306 L CB -0.495 41.609 42.059 0.076 0.000 0.914 306 L HN 0.279 nan 8.230 nan 0.000 0.441 307 R N 0.116 120.689 120.500 0.121 0.000 2.055 307 R HA -0.089 4.251 4.340 0.000 0.000 0.221 307 R C 2.165 178.432 176.300 -0.055 0.000 1.154 307 R CA 0.722 56.868 56.100 0.077 0.000 0.975 307 R CB 0.078 30.431 30.300 0.089 0.000 0.869 307 R HN 0.001 nan 8.270 nan 0.000 0.437 308 E N 0.411 120.564 120.200 -0.078 0.000 2.110 308 E HA -0.188 4.163 4.350 0.000 0.000 0.193 308 E C 1.618 178.123 176.600 -0.160 0.000 0.988 308 E CA 1.485 57.827 56.400 -0.098 0.000 0.804 308 E CB 0.090 29.735 29.700 -0.091 0.000 0.745 308 E HN 0.304 nan 8.360 nan 0.000 0.458 309 E N -1.436 118.579 120.200 -0.310 0.000 2.075 309 E HA 0.029 4.379 4.350 0.000 0.000 0.190 309 E C 0.514 176.829 176.600 -0.475 0.000 0.969 309 E CA 0.688 56.787 56.400 -0.501 0.000 0.815 309 E CB 0.072 29.158 29.700 -1.023 0.000 0.776 309 E HN 0.211 nan 8.360 nan 0.000 0.457 310 F N -0.781 119.226 119.950 0.096 0.000 2.654 310 F HA 0.425 4.953 4.527 0.001 0.000 0.303 310 F C 1.251 176.961 175.800 -0.150 0.000 1.099 310 F CA 0.068 58.116 58.000 0.081 0.000 1.270 310 F CB 0.688 39.797 39.000 0.183 0.000 1.024 310 F HN 0.135 nan 8.300 nan 0.000 0.548 311 G N 0.218 108.817 108.800 -0.335 0.000 2.203 311 G HA2 -0.363 3.597 3.960 0.000 0.000 0.263 311 G HA3 -0.363 3.597 3.960 0.000 0.000 0.263 311 G C 0.238 175.002 174.900 -0.227 0.000 1.012 311 G CA 0.137 44.739 45.100 -0.830 0.000 0.749 311 G HN 0.467 nan 8.290 nan 0.000 0.512 312 W N 0.503 121.730 121.300 -0.121 0.000 2.150 312 W HA 0.569 5.229 4.660 0.000 0.000 0.341 312 W C 0.213 176.705 176.519 -0.045 0.000 1.276 312 W CA 0.806 58.129 57.345 -0.037 0.000 1.238 312 W CB 0.735 30.223 29.460 0.046 0.000 1.128 312 W HN 1.040 nan 8.180 nan 0.000 0.581 313 A N 4.274 126.401 122.820 -1.155 0.000 2.581 313 A HA 0.369 4.689 4.320 0.000 0.000 0.294 313 A C -1.891 174.959 177.584 -1.223 0.000 1.035 313 A CA -1.042 50.340 52.037 -1.091 0.000 0.684 313 A CB 0.461 19.185 19.000 -0.460 0.000 1.282 313 A HN 0.529 nan 8.150 nan 0.000 0.417 314 L N 1.702 122.358 121.223 -0.946 0.000 2.546 314 L HA 0.234 4.574 4.340 0.000 0.000 0.272 314 L C 0.101 176.688 176.870 -0.472 0.000 1.327 314 L CA 1.304 55.763 54.840 -0.634 0.000 1.199 314 L CB -1.306 40.504 42.059 -0.414 0.000 1.401 314 L HN 0.499 nan 8.230 nan 0.000 0.440 315 K N 2.511 122.646 120.400 -0.441 0.000 2.668 315 K HA 0.161 4.481 4.320 0.000 0.000 0.246 315 K C 0.178 176.689 176.600 -0.149 0.000 0.976 315 K CA -0.620 55.524 56.287 -0.239 0.000 0.902 315 K CB 1.130 33.537 32.500 -0.155 0.000 1.172 315 K HN 0.096 nan 8.250 nan 0.000 0.452 316 Y N 0.010 120.256 120.300 -0.089 0.000 2.405 316 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 316 Y C 1.150 176.996 175.900 -0.092 0.000 1.182 316 Y CA 0.637 58.700 58.100 -0.061 0.000 1.312 316 Y CB -0.566 37.870 38.460 -0.039 0.000 0.971 316 Y HN 0.307 nan 8.280 nan 0.000 0.560 317 T N 0.988 115.578 114.554 0.060 0.000 2.856 317 T HA 0.278 4.628 4.350 0.000 0.000 0.292 317 T C -0.114 174.477 174.700 -0.182 0.000 0.980 317 T CA -0.639 61.425 62.100 -0.061 0.000 1.091 317 T CB 1.188 70.039 68.868 -0.028 0.000 0.936 317 T HN 0.026 nan 8.240 nan 0.000 0.503 318 E N 3.827 123.802 120.200 -0.376 0.000 2.242 318 E HA 0.312 4.663 4.350 0.000 0.000 0.275 318 E C -1.460 174.813 176.600 -0.545 0.000 1.002 318 E CA -2.317 53.679 56.400 -0.673 0.000 0.841 318 E CB 1.064 29.900 29.700 -1.440 0.000 1.109 318 E HN 0.181 nan 8.360 nan 0.000 0.394 319 P HA -0.151 nan 4.420 nan 0.000 0.219 319 P C 0.271 177.634 177.300 0.105 0.000 1.144 319 P CA 1.365 64.481 63.100 0.028 0.000 0.806 319 P CB -0.078 31.752 31.700 0.217 0.000 0.771 320 W N -0.363 120.915 121.300 -0.036 0.000 3.127 320 W HA 0.442 5.102 4.660 0.000 0.000 0.344 320 W C -0.100 176.341 176.519 -0.131 0.000 1.151 320 W CA -0.609 56.638 57.345 -0.164 0.000 1.765 320 W CB -0.725 28.600 29.460 -0.226 0.000 1.085 320 W HN -0.196 nan 8.180 nan 0.000 0.596 321 E N 3.169 123.169 120.200 -0.332 0.000 2.146 321 E HA 0.037 4.387 4.350 0.000 0.000 0.282 321 E C 0.249 176.817 176.600 -0.053 0.000 0.989 321 E CA -0.677 55.618 56.400 -0.175 0.000 0.799 321 E CB 0.958 30.489 29.700 -0.282 0.000 1.088 321 E HN 0.062 nan 8.360 nan 0.000 0.397 322 D N 0.000 120.403 120.400 0.005 0.000 6.856 322 D HA 0.000 4.640 4.640 0.000 0.000 0.175 322 D CA 0.000 54.029 54.000 0.048 0.000 0.868 322 D CB 0.000 40.827 40.800 0.045 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683