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_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 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 0.000 177.562 177.584 -0.037 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 3 V N 1.788 121.670 119.914 -0.053 0.000 2.763 3 V HA 0.273 4.394 4.120 0.001 0.000 0.306 3 V C 1.147 177.215 176.094 -0.043 0.000 1.059 3 V CA 0.416 62.679 62.300 -0.061 0.000 1.138 3 V CB 1.210 32.988 31.823 -0.075 0.000 0.940 3 V HN 0.813 nan 8.190 nan 0.000 0.489 4 V N 2.648 122.537 119.914 -0.043 0.000 2.732 4 V HA 0.312 4.433 4.120 0.001 0.000 0.297 4 V C 1.388 177.460 176.094 -0.036 0.000 1.060 4 V CA -0.467 61.815 62.300 -0.032 0.000 1.038 4 V CB 0.646 32.453 31.823 -0.027 0.000 1.003 4 V HN 0.856 nan 8.190 nan 0.000 0.481 5 K N 1.601 121.985 120.400 -0.026 0.000 2.052 5 K HA -0.288 4.032 4.320 0.001 0.000 0.215 5 K C 1.841 178.424 176.600 -0.028 0.000 1.053 5 K CA 2.829 59.102 56.287 -0.023 0.000 0.934 5 K CB -0.129 32.362 32.500 -0.015 0.000 0.717 5 K HN 0.940 nan 8.250 nan 0.000 0.450 6 E N 0.041 120.222 120.200 -0.032 0.000 2.219 6 E HA -0.163 4.187 4.350 0.001 0.000 0.198 6 E C 1.835 178.406 176.600 -0.048 0.000 0.998 6 E CA 1.214 57.592 56.400 -0.036 0.000 0.818 6 E CB -0.037 29.631 29.700 -0.055 0.000 0.741 6 E HN 0.156 nan 8.360 nan 0.000 0.477 7 V N 0.390 120.267 119.914 -0.062 0.000 2.488 7 V HA -0.160 3.960 4.120 0.001 0.000 0.246 7 V C 2.005 178.064 176.094 -0.058 0.000 1.046 7 V CA 1.206 63.463 62.300 -0.071 0.000 1.053 7 V CB -0.328 31.442 31.823 -0.089 0.000 0.679 7 V HN 0.272 nan 8.190 nan 0.000 0.458 8 L N -0.528 120.666 121.223 -0.049 0.000 2.217 8 L HA -0.109 4.232 4.340 0.001 0.000 0.211 8 L C 2.419 179.271 176.870 -0.031 0.000 1.107 8 L CA 1.255 56.070 54.840 -0.042 0.000 0.783 8 L CB -0.535 41.502 42.059 -0.037 0.000 0.919 8 L HN 0.366 nan 8.230 nan 0.000 0.442 9 E N 0.813 120.999 120.200 -0.023 0.000 2.006 9 E HA -0.192 4.158 4.350 0.001 0.000 0.192 9 E C 2.295 178.890 176.600 -0.007 0.000 0.993 9 E CA 1.261 57.655 56.400 -0.011 0.000 0.808 9 E CB -0.068 29.631 29.700 -0.001 0.000 0.764 9 E HN 0.374 nan 8.360 nan 0.000 0.449 10 I N 1.049 121.617 120.570 -0.003 0.000 2.264 10 I HA -0.298 3.872 4.170 0.001 0.000 0.248 10 I C 2.463 178.571 176.117 -0.014 0.000 1.111 10 I CA 0.907 62.211 61.300 0.006 0.000 1.382 10 I CB -0.308 37.704 38.000 0.021 0.000 1.060 10 I HN 0.133 nan 8.210 nan 0.000 0.418 11 A N 0.375 123.176 122.820 -0.032 0.000 1.908 11 A HA -0.273 4.048 4.320 0.001 0.000 0.218 11 A C 2.223 179.784 177.584 -0.038 0.000 1.181 11 A CA 2.068 54.077 52.037 -0.046 0.000 0.627 11 A CB -0.545 18.419 19.000 -0.060 0.000 0.818 11 A HN 0.375 nan 8.150 nan 0.000 0.445 12 E N 0.094 120.276 120.200 -0.030 0.000 2.110 12 E HA -0.133 4.218 4.350 0.001 0.000 0.193 12 E C 1.950 178.538 176.600 -0.021 0.000 0.988 12 E CA 1.574 57.959 56.400 -0.026 0.000 0.804 12 E CB -0.169 29.519 29.700 -0.021 0.000 0.745 12 E HN 0.625 nan 8.360 nan 0.000 0.458 13 K N -0.316 120.076 120.400 -0.014 0.000 2.148 13 K HA -0.043 4.277 4.320 0.001 0.000 0.204 13 K C 2.009 178.602 176.600 -0.012 0.000 1.050 13 K CA 1.162 57.444 56.287 -0.008 0.000 0.942 13 K CB -0.068 32.433 32.500 0.001 0.000 0.724 13 K HN 0.233 nan 8.250 nan 0.000 0.446 14 I N 0.794 121.353 120.570 -0.018 0.000 2.500 14 I HA -0.203 3.967 4.170 0.001 0.000 0.252 14 I C 2.430 178.529 176.117 -0.030 0.000 1.142 14 I CA 0.880 62.166 61.300 -0.022 0.000 1.451 14 I CB -0.045 37.937 38.000 -0.030 0.000 1.093 14 I HN 0.107 nan 8.210 nan 0.000 0.430 15 K N 1.804 122.183 120.400 -0.035 0.000 2.031 15 K HA -0.166 4.154 4.320 0.001 0.000 0.205 15 K C 1.573 178.155 176.600 -0.030 0.000 1.049 15 K CA 1.839 58.102 56.287 -0.039 0.000 0.939 15 K CB -0.023 32.451 32.500 -0.042 0.000 0.717 15 K HN 0.361 nan 8.250 nan 0.000 0.438 16 N N 0.269 118.955 118.700 -0.024 0.000 2.336 16 N HA -0.005 4.735 4.740 0.001 0.000 0.189 16 N C -0.117 175.384 175.510 -0.015 0.000 1.113 16 N CA 0.273 53.312 53.050 -0.019 0.000 0.858 16 N CB -0.103 38.374 38.487 -0.016 0.000 0.970 16 N HN 0.197 nan 8.380 nan 0.000 0.471 17 M N -0.818 118.773 119.600 -0.014 0.000 2.537 17 M HA -0.229 4.251 4.480 0.001 0.000 0.205 17 M C 0.083 176.380 176.300 -0.005 0.000 0.450 17 M CA 0.591 55.885 55.300 -0.009 0.000 0.553 17 M CB -1.550 31.044 32.600 -0.009 0.000 2.046 17 M HN 0.325 nan 8.290 nan 0.000 0.797 18 E N 0.282 120.480 120.200 -0.004 0.000 2.285 18 E HA 0.096 4.447 4.350 0.001 0.000 0.194 18 E C 0.393 176.995 176.600 0.003 0.000 0.997 18 E CA 0.652 57.051 56.400 -0.001 0.000 0.845 18 E CB 0.362 30.062 29.700 -0.000 0.000 0.782 18 E HN 0.616 nan 8.360 nan 0.000 0.491 19 I N 1.777 122.349 120.570 0.003 0.000 2.355 19 I HA 0.292 4.462 4.170 0.001 0.000 0.288 19 I C -0.131 175.991 176.117 0.008 0.000 0.999 19 I CA -0.364 60.940 61.300 0.007 0.000 1.163 19 I CB 1.191 39.196 38.000 0.008 0.000 1.316 19 I HN -0.138 nan 8.210 nan 0.000 0.454 20 R N 3.787 124.295 120.500 0.014 0.000 2.888 20 R HA 0.843 5.183 4.340 0.001 0.000 0.264 20 R C -0.592 175.727 176.300 0.031 0.000 1.045 20 R CA -1.110 55.001 56.100 0.019 0.000 0.962 20 R CB 2.185 32.495 30.300 0.017 0.000 1.210 20 R HN 0.791 nan 8.270 nan 0.000 0.479 21 G N -0.341 108.483 108.800 0.041 0.000 2.907 21 G HA2 0.013 3.973 3.960 0.001 0.000 0.686 21 G HA3 0.013 3.973 3.960 0.001 0.000 0.686 21 G C 0.423 175.368 174.900 0.075 0.000 1.115 21 G CA -0.303 44.833 45.100 0.059 0.000 0.760 21 G HN 0.730 nan 8.290 nan 0.000 0.620 22 A N 1.129 124.013 122.820 0.106 0.000 1.892 22 A HA 0.154 4.474 4.320 0.001 0.000 0.218 22 A C 2.832 180.526 177.584 0.184 0.000 1.188 22 A CA 3.061 55.196 52.037 0.163 0.000 0.631 22 A CB -0.871 18.256 19.000 0.211 0.000 0.822 22 A HN 2.387 nan 8.150 nan 0.000 0.447 23 G N -0.598 108.319 108.800 0.193 0.000 2.414 23 G HA2 -0.184 3.777 3.960 0.001 0.000 0.215 23 G HA3 -0.184 3.777 3.960 0.001 0.000 0.215 23 G C 1.664 176.577 174.900 0.021 0.000 1.188 23 G CA 0.965 46.143 45.100 0.131 0.000 0.783 23 G HN 0.568 nan 8.290 nan 0.000 0.537 24 K N 0.011 120.433 120.400 0.037 0.000 2.097 24 K HA 0.032 4.352 4.320 0.001 0.000 0.206 24 K C 2.416 179.025 176.600 0.015 0.000 1.049 24 K CA 0.917 57.216 56.287 0.019 0.000 0.933 24 K CB -0.236 32.276 32.500 0.022 0.000 0.717 24 K HN 0.332 nan 8.250 nan 0.000 0.442 25 I N 0.921 121.503 120.570 0.019 0.000 2.315 25 I HA -0.254 3.917 4.170 0.001 0.000 0.248 25 I C 2.521 178.637 176.117 -0.002 0.000 1.117 25 I CA 0.942 62.249 61.300 0.011 0.000 1.404 25 I CB -0.372 37.638 38.000 0.016 0.000 1.071 25 I HN 0.148 nan 8.210 nan 0.000 0.419 26 A N 1.007 123.817 122.820 -0.017 0.000 1.855 26 A HA -0.158 4.163 4.320 0.001 0.000 0.215 26 A C 2.410 180.057 177.584 0.105 0.000 1.191 26 A CA 1.248 53.276 52.037 -0.015 0.000 0.613 26 A CB -0.516 18.374 19.000 -0.183 0.000 0.829 26 A HN 0.272 nan 8.150 nan 0.000 0.442 27 R N -0.264 120.300 120.500 0.106 0.000 2.096 27 R HA -0.066 4.274 4.340 0.001 0.000 0.235 27 R C 2.483 178.851 176.300 0.113 0.000 1.127 27 R CA 1.483 57.667 56.100 0.140 0.000 0.968 27 R CB -0.351 29.972 30.300 0.039 0.000 0.861 27 R HN 0.496 nan 8.270 nan 0.000 0.440 28 S N 0.695 116.436 115.700 0.070 0.000 2.355 28 S HA -0.092 4.379 4.470 0.001 0.000 0.222 28 S C 2.092 176.739 174.600 0.078 0.000 1.031 28 S CA 1.134 59.389 58.200 0.091 0.000 0.993 28 S CB -0.125 63.105 63.200 0.051 0.000 0.859 28 S HN 0.467 nan 8.310 nan 0.000 0.453 29 A N 1.667 124.491 122.820 0.007 0.000 1.908 29 A HA 0.025 4.346 4.320 0.001 0.000 0.218 29 A C 2.343 179.889 177.584 -0.064 0.000 1.181 29 A CA 1.862 53.868 52.037 -0.053 0.000 0.627 29 A CB -1.136 17.804 19.000 -0.099 0.000 0.818 29 A HN 0.518 nan 8.150 nan 0.000 0.445 30 A N -1.741 121.039 122.820 -0.066 0.000 1.902 30 A HA -0.117 4.203 4.320 0.001 0.000 0.217 30 A C 2.157 179.788 177.584 0.079 0.000 1.181 30 A CA 1.690 53.693 52.037 -0.057 0.000 0.623 30 A CB -0.813 18.146 19.000 -0.068 0.000 0.818 30 A HN 0.682 nan 8.150 nan 0.000 0.443 31 Y N 0.725 121.025 120.300 -0.001 0.000 2.274 31 Y HA -0.066 4.484 4.550 0.000 0.000 0.290 31 Y C 2.608 178.506 175.900 -0.003 0.000 1.145 31 Y CA 0.711 58.820 58.100 0.014 0.000 1.203 31 Y CB -0.558 37.914 38.460 0.021 0.000 0.984 31 Y HN 0.318 nan 8.280 nan 0.000 0.533 32 A N 0.038 122.834 122.820 -0.040 0.000 1.902 32 A HA -0.142 4.179 4.320 0.001 0.000 0.217 32 A C 2.320 179.819 177.584 -0.142 0.000 1.181 32 A CA 1.723 53.684 52.037 -0.127 0.000 0.623 32 A CB -1.053 17.900 19.000 -0.078 0.000 0.818 32 A HN 0.499 nan 8.150 nan 0.000 0.443 33 L N -0.901 120.261 121.223 -0.102 0.000 2.083 33 L HA -0.229 4.112 4.340 0.001 0.000 0.209 33 L C 2.881 179.717 176.870 -0.056 0.000 1.083 33 L CA 1.726 56.513 54.840 -0.087 0.000 0.752 33 L CB -0.577 41.441 42.059 -0.067 0.000 0.899 33 L HN 0.602 nan 8.230 nan 0.000 0.433 34 Q N 0.533 120.296 119.800 -0.061 0.000 2.084 34 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 34 Q C 2.384 178.320 176.000 -0.106 0.000 0.978 34 Q CA 1.494 57.270 55.803 -0.046 0.000 0.844 34 Q CB -0.003 28.721 28.738 -0.023 0.000 0.898 34 Q HN 0.514 nan 8.270 nan 0.000 0.426 35 L N 0.316 121.394 121.223 -0.243 0.000 2.056 35 L HA -0.206 4.134 4.340 0.001 0.000 0.207 35 L C 2.653 179.469 176.870 -0.089 0.000 1.078 35 L CA 1.228 55.935 54.840 -0.221 0.000 0.749 35 L CB -0.452 41.407 42.059 -0.334 0.000 0.901 35 L HN 0.313 nan 8.230 nan 0.000 0.433 36 Q N 0.454 120.210 119.800 -0.074 0.000 2.135 36 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 36 Q C 2.082 178.139 176.000 0.095 0.000 0.981 36 Q CA 2.114 57.903 55.803 -0.025 0.000 0.856 36 Q CB -0.178 28.511 28.738 -0.081 0.000 0.902 36 Q HN 0.446 nan 8.270 nan 0.000 0.425 37 A N -0.106 122.797 122.820 0.138 0.000 1.970 37 A HA -0.069 4.251 4.320 0.001 0.000 0.216 37 A C 1.793 179.489 177.584 0.187 0.000 1.170 37 A CA 1.143 53.388 52.037 0.346 0.000 0.645 37 A CB -0.286 18.923 19.000 0.348 0.000 0.816 37 A HN 0.498 nan 8.150 nan 0.000 0.447 38 E N -0.281 119.967 120.200 0.079 0.000 2.216 38 E HA -0.057 4.293 4.350 0.001 0.000 0.192 38 E C 1.176 177.793 176.600 0.029 0.000 0.988 38 E CA 0.840 57.261 56.400 0.036 0.000 0.834 38 E CB 0.013 29.715 29.700 0.002 0.000 0.772 38 E HN 0.541 nan 8.360 nan 0.000 0.479 39 K N 0.463 120.884 120.400 0.035 0.000 2.374 39 K HA 0.142 4.462 4.320 0.001 0.000 0.202 39 K C 0.495 177.126 176.600 0.052 0.000 1.040 39 K CA -0.149 56.155 56.287 0.028 0.000 1.085 39 K CB 1.035 33.538 32.500 0.004 0.000 0.873 39 K HN -0.147 nan 8.250 nan 0.000 0.539 40 S N 1.655 117.419 115.700 0.107 0.000 2.558 40 S HA -0.041 4.429 4.470 0.001 0.000 0.293 40 S C 0.909 175.564 174.600 0.092 0.000 1.292 40 S CA 0.189 58.477 58.200 0.147 0.000 1.063 40 S CB 0.418 63.834 63.200 0.360 0.000 0.831 40 S HN 0.107 nan 8.310 nan 0.000 0.499 41 K N 2.745 123.192 120.400 0.079 0.000 2.374 41 K HA 0.224 4.544 4.320 0.001 0.000 0.196 41 K C 0.809 177.446 176.600 0.061 0.000 1.023 41 K CA 0.151 56.469 56.287 0.052 0.000 1.103 41 K CB -0.269 32.254 32.500 0.037 0.000 0.848 41 K HN 0.655 nan 8.250 nan 0.000 0.528 42 A N 1.527 124.409 122.820 0.104 0.000 2.492 42 A HA 0.117 4.437 4.320 0.001 0.000 0.236 42 A C 1.168 178.788 177.584 0.061 0.000 1.078 42 A CA 0.742 52.848 52.037 0.115 0.000 0.773 42 A CB 0.137 19.277 19.000 0.232 0.000 1.023 42 A HN 0.350 nan 8.150 nan 0.000 0.504 43 T N -2.265 112.325 114.554 0.061 0.000 3.087 43 T HA 0.218 4.568 4.350 0.001 0.000 0.283 43 T C 0.059 174.787 174.700 0.046 0.000 0.956 43 T CA 0.235 62.355 62.100 0.034 0.000 0.894 43 T CB -0.398 68.488 68.868 0.029 0.000 1.160 43 T HN 0.686 nan 8.240 nan 0.000 0.532 44 N N 0.336 119.087 118.700 0.084 0.000 2.284 44 N HA 0.437 5.177 4.740 0.001 0.000 0.300 44 N C 0.904 176.518 175.510 0.173 0.000 1.047 44 N CA -0.608 52.505 53.050 0.106 0.000 0.821 44 N CB 2.214 40.764 38.487 0.104 0.000 1.337 44 N HN -0.112 nan 8.380 nan 0.000 0.482 45 V N 2.509 122.532 119.914 0.181 0.000 2.392 45 V HA -0.178 3.942 4.120 0.001 0.000 0.249 45 V C 0.945 177.280 176.094 0.401 0.000 1.059 45 V CA 2.143 64.615 62.300 0.286 0.000 1.051 45 V CB -0.415 31.552 31.823 0.241 0.000 0.658 45 V HN 0.734 nan 8.190 nan 0.000 0.455 46 D N -0.650 119.951 120.400 0.335 0.000 2.123 46 D HA -0.178 4.462 4.640 0.001 0.000 0.200 46 D C 2.032 178.467 176.300 0.224 0.000 0.976 46 D CA 1.503 55.706 54.000 0.338 0.000 0.831 46 D CB -0.136 40.832 40.800 0.281 0.000 0.974 46 D HN 0.701 nan 8.370 nan 0.000 0.469 47 E N 0.142 120.458 120.200 0.192 0.000 2.106 47 E HA -0.183 4.168 4.350 0.001 0.000 0.192 47 E C 1.997 178.686 176.600 0.148 0.000 0.984 47 E CA 0.443 56.924 56.400 0.135 0.000 0.806 47 E CB -0.146 29.627 29.700 0.121 0.000 0.750 47 E HN 0.124 nan 8.360 nan 0.000 0.458 48 F N 1.410 121.407 119.950 0.079 0.000 2.031 48 F HA -0.208 4.320 4.527 0.000 0.000 0.295 48 F C 2.186 178.030 175.800 0.073 0.000 1.133 48 F CA 2.053 60.098 58.000 0.076 0.000 1.188 48 F CB -0.941 38.126 39.000 0.112 0.000 0.974 48 F HN 0.221 nan 8.300 nan 0.000 0.473 49 W N 2.013 123.151 121.300 -0.269 0.000 2.325 49 W HA -0.295 4.365 4.660 0.001 0.000 0.299 49 W C 2.259 178.539 176.519 -0.398 0.000 1.215 49 W CA 1.924 58.971 57.345 -0.497 0.000 1.244 49 W CB -0.410 28.612 29.460 -0.730 0.000 1.140 49 W HN 0.160 nan 8.180 nan 0.000 0.523 50 K N 0.569 120.800 120.400 -0.282 0.000 2.147 50 K HA -0.215 4.105 4.320 0.001 0.000 0.205 50 K C 1.933 178.335 176.600 -0.330 0.000 1.049 50 K CA 1.842 57.950 56.287 -0.298 0.000 0.936 50 K CB -0.212 32.228 32.500 -0.099 0.000 0.722 50 K HN 0.205 nan 8.250 nan 0.000 0.446 51 E N -0.170 119.847 120.200 -0.305 0.000 2.028 51 E HA -0.153 4.197 4.350 0.001 0.000 0.190 51 E C 2.070 178.437 176.600 -0.390 0.000 0.984 51 E CA 1.061 57.294 56.400 -0.278 0.000 0.800 51 E CB 0.015 29.598 29.700 -0.195 0.000 0.758 51 E HN 0.223 nan 8.360 nan 0.000 0.448 52 M N 1.087 120.340 119.600 -0.578 0.000 2.108 52 M HA -0.222 4.259 4.480 0.001 0.000 0.257 52 M C 1.918 177.891 176.300 -0.546 0.000 1.071 52 M CA 1.672 56.626 55.300 -0.576 0.000 1.093 52 M CB -0.868 31.321 32.600 -0.684 0.000 1.345 52 M HN 0.027 nan 8.290 nan 0.000 0.403 53 K N -0.501 119.488 120.400 -0.685 0.000 2.148 53 K HA -0.189 4.131 4.320 0.001 0.000 0.204 53 K C 2.081 178.511 176.600 -0.283 0.000 1.050 53 K CA 1.167 57.161 56.287 -0.487 0.000 0.942 53 K CB -0.191 31.971 32.500 -0.562 0.000 0.724 53 K HN 0.246 nan 8.250 nan 0.000 0.446 54 Q N 1.352 120.989 119.800 -0.271 0.000 2.016 54 Q HA -0.078 4.262 4.340 0.001 0.000 0.200 54 Q C 1.943 177.826 176.000 -0.196 0.000 0.978 54 Q CA 1.948 57.642 55.803 -0.182 0.000 0.833 54 Q CB -0.339 28.307 28.738 -0.153 0.000 0.895 54 Q HN 0.250 nan 8.270 nan 0.000 0.427 55 A N 0.453 123.138 122.820 -0.225 0.000 1.940 55 A HA -0.078 4.242 4.320 0.001 0.000 0.219 55 A C 2.296 179.719 177.584 -0.268 0.000 1.176 55 A CA 2.034 53.943 52.037 -0.212 0.000 0.631 55 A CB -1.210 17.667 19.000 -0.204 0.000 0.814 55 A HN 0.553 nan 8.150 nan 0.000 0.446 56 A N -0.355 122.249 122.820 -0.359 0.000 1.898 56 A HA -0.136 4.184 4.320 0.001 0.000 0.216 56 A C 2.140 179.295 177.584 -0.716 0.000 1.181 56 A CA 1.872 53.572 52.037 -0.563 0.000 0.620 56 A CB -0.449 18.179 19.000 -0.621 0.000 0.819 56 A HN 0.539 nan 8.150 nan 0.000 0.442 57 K N -0.252 119.833 120.400 -0.525 0.000 2.103 57 K HA -0.106 4.215 4.320 0.001 0.000 0.207 57 K C 1.787 178.310 176.600 -0.129 0.000 1.048 57 K CA 1.632 57.756 56.287 -0.272 0.000 0.930 57 K CB -0.296 32.188 32.500 -0.028 0.000 0.716 57 K HN 0.523 nan 8.250 nan 0.000 0.444 58 I N 0.971 121.450 120.570 -0.151 0.000 2.315 58 I HA -0.266 3.905 4.170 0.001 0.000 0.248 58 I C 2.129 178.173 176.117 -0.122 0.000 1.117 58 I CA 0.853 62.087 61.300 -0.110 0.000 1.404 58 I CB -0.091 37.846 38.000 -0.104 0.000 1.071 58 I HN 0.169 nan 8.210 nan 0.000 0.419 59 L N -0.470 120.652 121.223 -0.169 0.000 2.056 59 L HA -0.206 4.135 4.340 0.001 0.000 0.207 59 L C 2.483 179.279 176.870 -0.124 0.000 1.078 59 L CA 1.180 55.929 54.840 -0.153 0.000 0.749 59 L CB -0.540 41.403 42.059 -0.192 0.000 0.901 59 L HN 0.200 nan 8.230 nan 0.000 0.433 60 F N 0.981 120.723 119.950 -0.347 0.000 2.365 60 F HA -0.149 4.379 4.527 0.001 0.000 0.300 60 F C 2.147 177.882 175.800 -0.107 0.000 1.090 60 F CA 1.319 59.154 58.000 -0.274 0.000 1.408 60 F CB -0.116 38.617 39.000 -0.446 0.000 1.060 60 F HN 0.083 nan 8.300 nan 0.000 0.534 61 E N -0.726 119.346 120.200 -0.214 0.000 2.474 61 E HA -0.056 4.295 4.350 0.001 0.000 0.194 61 E C 2.066 178.549 176.600 -0.195 0.000 1.041 61 E CA 0.814 57.066 56.400 -0.248 0.000 0.874 61 E CB -0.004 29.635 29.700 -0.102 0.000 0.914 61 E HN 0.520 nan 8.360 nan 0.000 0.498 62 T N -0.118 114.339 114.554 -0.161 0.000 2.614 62 T HA -0.104 4.246 4.350 0.001 0.000 0.263 62 T C 1.424 176.050 174.700 -0.123 0.000 1.055 62 T CA 0.730 62.760 62.100 -0.116 0.000 1.162 62 T CB -0.001 68.813 68.868 -0.090 0.000 0.863 62 T HN -0.076 nan 8.240 nan 0.000 0.414 63 R N 1.694 122.110 120.500 -0.140 0.000 2.564 63 R HA 0.286 4.626 4.340 0.001 0.000 0.282 63 R C -2.297 173.900 176.300 -0.172 0.000 1.573 63 R CA -1.750 54.278 56.100 -0.122 0.000 1.588 63 R CB 1.363 31.619 30.300 -0.072 0.000 1.154 63 R HN 0.315 nan 8.270 nan 0.000 0.606 64 P HA -0.209 nan 4.420 nan 0.000 0.218 64 P C 1.297 178.512 177.300 -0.142 0.000 1.154 64 P CA 1.724 64.625 63.100 -0.332 0.000 0.872 64 P CB 0.220 31.759 31.700 -0.269 0.000 0.790 65 T N -4.247 110.255 114.554 -0.086 0.000 3.194 65 T HA 0.367 4.717 4.350 0.001 0.000 0.251 65 T C 0.732 175.401 174.700 -0.052 0.000 1.132 65 T CA -0.186 61.884 62.100 -0.049 0.000 1.028 65 T CB -0.736 68.107 68.868 -0.042 0.000 0.976 65 T HN 0.038 nan 8.240 nan 0.000 0.535 66 A N 1.010 123.808 122.820 -0.036 0.000 2.401 66 A HA 0.605 4.925 4.320 0.001 0.000 0.259 66 A C 1.405 178.995 177.584 0.011 0.000 1.103 66 A CA -0.642 51.386 52.037 -0.015 0.000 0.789 66 A CB 0.561 19.557 19.000 -0.006 0.000 1.035 66 A HN 0.207 nan 8.150 nan 0.000 0.491 67 V N 2.778 122.682 119.914 -0.017 0.000 2.239 67 V HA -0.194 3.926 4.120 0.001 0.000 0.242 67 V C 2.711 178.882 176.094 0.127 0.000 1.038 67 V CA 2.581 64.882 62.300 0.003 0.000 1.002 67 V CB -1.236 30.559 31.823 -0.047 0.000 0.641 67 V HN 1.082 nan 8.190 nan 0.000 0.449 68 S N 0.133 115.914 115.700 0.135 0.000 2.474 68 S HA -0.092 4.378 4.470 0.001 0.000 0.235 68 S C 1.977 176.616 174.600 0.064 0.000 0.997 68 S CA 1.210 59.508 58.200 0.163 0.000 0.949 68 S CB -0.649 62.714 63.200 0.271 0.000 0.766 68 S HN 0.472 nan 8.310 nan 0.000 0.517 69 L N 1.987 123.248 121.223 0.064 0.000 1.970 69 L HA -0.025 4.315 4.340 0.001 0.000 0.212 69 L C -0.807 176.106 176.870 0.072 0.000 1.071 69 L CA 1.790 56.653 54.840 0.038 0.000 0.751 69 L CB -1.270 40.812 42.059 0.038 0.000 0.889 69 L HN 0.242 nan 8.230 nan 0.000 0.432 70 P HA -0.126 nan 4.420 nan 0.000 0.216 70 P C 0.954 178.324 177.300 0.117 0.000 1.150 70 P CA 1.335 64.624 63.100 0.314 0.000 0.837 70 P CB -0.126 31.871 31.700 0.495 0.000 0.786 71 N N -0.601 118.061 118.700 -0.063 0.000 2.188 71 N HA -0.076 4.665 4.740 0.001 0.000 0.184 71 N C 1.706 177.085 175.510 -0.218 0.000 1.018 71 N CA 1.374 54.192 53.050 -0.387 0.000 0.858 71 N CB -0.753 37.177 38.487 -0.929 0.000 0.989 71 N HN 0.060 nan 8.380 nan 0.000 0.426 72 A N 0.881 123.558 122.820 -0.238 0.000 1.933 72 A HA -0.081 4.239 4.320 0.001 0.000 0.218 72 A C 2.067 179.444 177.584 -0.344 0.000 1.175 72 A CA 1.010 52.674 52.037 -0.620 0.000 0.628 72 A CB -0.408 18.270 19.000 -0.537 0.000 0.814 72 A HN 0.098 nan 8.150 nan 0.000 0.444 73 L N -0.551 120.587 121.223 -0.141 0.000 2.109 73 L HA -0.006 4.334 4.340 0.001 0.000 0.207 73 L C 2.538 179.535 176.870 0.212 0.000 1.086 73 L CA 1.560 56.365 54.840 -0.058 0.000 0.760 73 L CB -0.947 40.935 42.059 -0.295 0.000 0.910 73 L HN 0.336 nan 8.230 nan 0.000 0.437 74 R N -2.103 118.579 120.500 0.305 0.000 2.075 74 R HA -0.194 4.146 4.340 0.001 0.000 0.232 74 R C 2.227 178.773 176.300 0.410 0.000 1.126 74 R CA 1.374 57.701 56.100 0.378 0.000 0.963 74 R CB -0.583 29.901 30.300 0.307 0.000 0.858 74 R HN 0.235 nan 8.270 nan 0.000 0.435 75 Y N 1.285 121.794 120.300 0.348 0.000 2.030 75 Y HA -0.344 4.206 4.550 0.000 0.000 0.274 75 Y C 2.159 178.216 175.900 0.262 0.000 1.153 75 Y CA 1.946 60.274 58.100 0.380 0.000 1.115 75 Y CB -0.470 38.228 38.460 0.396 0.000 0.969 75 Y HN -0.221 nan 8.280 nan 0.000 0.488 76 V N 0.207 120.334 119.914 0.355 0.000 2.261 76 V HA -0.366 3.754 4.120 0.001 0.000 0.246 76 V C 2.388 178.616 176.094 0.223 0.000 1.047 76 V CA 2.224 64.673 62.300 0.248 0.000 1.015 76 V CB -0.675 31.247 31.823 0.165 0.000 0.642 76 V HN 0.470 nan 8.190 nan 0.000 0.446 77 M N -0.656 119.100 119.600 0.260 0.000 2.358 77 M HA -0.139 4.341 4.480 0.001 0.000 0.264 77 M C 2.099 178.623 176.300 0.373 0.000 1.064 77 M CA 1.698 57.206 55.300 0.347 0.000 1.093 77 M CB -1.462 31.360 32.600 0.371 0.000 1.401 77 M HN 0.568 nan 8.290 nan 0.000 0.440 78 H N 0.727 119.915 119.070 0.196 0.000 2.307 78 H HA 0.017 4.573 4.556 0.000 0.000 0.303 78 H C 1.951 177.321 175.328 0.069 0.000 1.073 78 H CA 1.870 57.992 56.048 0.124 0.000 1.338 78 H CB 0.112 29.923 29.762 0.082 0.000 1.389 78 H HN 0.249 nan 8.280 nan 0.000 0.503 79 R N -0.445 120.063 120.500 0.014 0.000 2.237 79 R HA -0.018 4.323 4.340 0.001 0.000 0.219 79 R C 2.330 178.618 176.300 -0.021 0.000 1.080 79 R CA 0.770 56.833 56.100 -0.061 0.000 0.995 79 R CB -0.088 30.192 30.300 -0.033 0.000 0.875 79 R HN 0.455 nan 8.270 nan 0.000 0.462 80 G N 0.992 109.837 108.800 0.074 0.000 2.411 80 G HA2 -0.215 3.745 3.960 0.001 0.000 0.213 80 G HA3 -0.215 3.745 3.960 0.001 0.000 0.213 80 G C 1.326 176.039 174.900 -0.312 0.000 1.166 80 G CA 0.039 45.191 45.100 0.087 0.000 0.802 80 G HN 0.179 nan 8.290 nan 0.000 0.533 81 K N -0.021 120.243 120.400 -0.227 0.000 2.211 81 K HA 0.108 4.428 4.320 0.001 0.000 0.203 81 K C 2.299 178.727 176.600 -0.286 0.000 1.050 81 K CA 0.500 56.551 56.287 -0.393 0.000 0.945 81 K CB -0.174 32.365 32.500 0.065 0.000 0.732 81 K HN 0.356 nan 8.250 nan 0.000 0.451 82 I N 0.550 120.962 120.570 -0.263 0.000 2.193 82 I HA -0.225 3.945 4.170 0.001 0.000 0.240 82 I C 2.441 178.454 176.117 -0.173 0.000 1.084 82 I CA 1.082 62.247 61.300 -0.225 0.000 1.365 82 I CB -0.400 37.452 38.000 -0.247 0.000 1.064 82 I HN 0.193 nan 8.210 nan 0.000 0.410 83 A N 0.428 123.165 122.820 -0.138 0.000 1.873 83 A HA -0.320 4.000 4.320 0.001 0.000 0.218 83 A C 2.328 179.839 177.584 -0.122 0.000 1.193 83 A CA 2.012 53.997 52.037 -0.087 0.000 0.629 83 A CB -1.273 17.721 19.000 -0.010 0.000 0.826 83 A HN 0.534 nan 8.150 nan 0.000 0.447 84 Y N 1.195 121.281 120.300 -0.357 0.000 2.097 84 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 84 Y C 2.683 178.391 175.900 -0.320 0.000 1.152 84 Y CA 1.982 59.823 58.100 -0.432 0.000 1.136 84 Y CB -0.606 37.276 38.460 -0.963 0.000 0.975 84 Y HN 0.270 nan 8.280 nan 0.000 0.498 85 S N -0.535 114.931 115.700 -0.391 0.000 2.474 85 S HA -0.134 4.336 4.470 0.001 0.000 0.235 85 S C 1.960 176.392 174.600 -0.280 0.000 0.997 85 S CA 1.053 59.033 58.200 -0.365 0.000 0.949 85 S CB -0.593 62.497 63.200 -0.183 0.000 0.766 85 S HN 0.684 nan 8.310 nan 0.000 0.517 86 S N 0.373 115.935 115.700 -0.231 0.000 2.558 86 S HA 0.352 4.822 4.470 0.001 0.000 0.217 86 S C 1.254 175.753 174.600 -0.168 0.000 0.975 86 S CA 0.525 58.626 58.200 -0.165 0.000 0.912 86 S CB 0.059 63.187 63.200 -0.120 0.000 0.776 86 S HN 0.694 nan 8.310 nan 0.000 0.526 87 G N 0.734 109.395 108.800 -0.231 0.000 2.207 87 G HA2 0.077 4.038 3.960 0.001 0.000 0.216 87 G HA3 0.077 4.038 3.960 0.001 0.000 0.216 87 G C 0.124 174.948 174.900 -0.127 0.000 1.053 87 G CA -0.237 44.745 45.100 -0.196 0.000 0.764 87 G HN 1.125 nan 8.290 nan 0.000 0.495 88 A N 0.014 122.768 122.820 -0.109 0.000 2.332 88 A HA 0.637 4.957 4.320 0.001 0.000 0.258 88 A C 0.658 178.236 177.584 -0.010 0.000 1.087 88 A CA 0.449 52.459 52.037 -0.044 0.000 0.802 88 A CB 0.410 19.403 19.000 -0.010 0.000 1.042 88 A HN 1.007 nan 8.150 nan 0.000 0.489 89 D N 0.453 120.850 120.400 -0.005 0.000 2.387 89 D HA 0.230 4.870 4.640 0.001 0.000 0.251 89 D C 0.967 177.280 176.300 0.022 0.000 1.141 89 D CA -0.739 53.265 54.000 0.007 0.000 0.987 89 D CB 0.344 41.135 40.800 -0.015 0.000 1.116 89 D HN 0.215 nan 8.370 nan 0.000 0.491 90 L N 0.128 121.357 121.223 0.009 0.000 1.997 90 L HA -0.222 4.118 4.340 0.001 0.000 0.216 90 L C 2.170 178.970 176.870 -0.116 0.000 1.074 90 L CA 2.387 57.191 54.840 -0.060 0.000 0.763 90 L CB -1.031 40.973 42.059 -0.091 0.000 0.890 90 L HN 0.792 nan 8.230 nan 0.000 0.434 91 E N -1.271 118.884 120.200 -0.075 0.000 2.070 91 E HA -0.359 3.991 4.350 0.001 0.000 0.197 91 E C 2.167 178.775 176.600 0.012 0.000 1.004 91 E CA 1.680 58.051 56.400 -0.049 0.000 0.805 91 E CB -0.207 29.469 29.700 -0.039 0.000 0.744 91 E HN 0.654 nan 8.360 nan 0.000 0.451 92 Q N 0.457 120.259 119.800 0.004 0.000 2.020 92 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 92 Q C 2.188 178.279 176.000 0.151 0.000 0.982 92 Q CA 1.717 57.539 55.803 0.031 0.000 0.838 92 Q CB -0.498 28.228 28.738 -0.019 0.000 0.899 92 Q HN 0.400 nan 8.270 nan 0.000 0.423 93 L N 0.483 121.785 121.223 0.133 0.000 2.046 93 L HA -0.100 4.241 4.340 0.001 0.000 0.208 93 L C 2.413 179.458 176.870 0.292 0.000 1.077 93 L CA 2.120 57.095 54.840 0.224 0.000 0.747 93 L CB -0.626 41.612 42.059 0.298 0.000 0.896 93 L HN 0.268 nan 8.230 nan 0.000 0.432 94 R N -1.591 118.986 120.500 0.128 0.000 2.127 94 R HA -0.238 4.102 4.340 0.001 0.000 0.238 94 R C 2.266 178.676 176.300 0.182 0.000 1.134 94 R CA 1.914 58.047 56.100 0.056 0.000 0.975 94 R CB -0.489 29.647 30.300 -0.273 0.000 0.865 94 R HN 0.487 nan 8.270 nan 0.000 0.447 95 F N -0.061 119.915 119.950 0.043 0.000 2.163 95 F HA -0.076 4.451 4.527 0.000 0.000 0.297 95 F C 1.710 177.562 175.800 0.086 0.000 1.094 95 F CA 1.013 59.045 58.000 0.054 0.000 1.290 95 F CB -0.321 38.696 39.000 0.028 0.000 1.017 95 F HN -0.210 nan 8.300 nan 0.000 0.483 96 V N 1.133 121.257 119.914 0.351 0.000 2.261 96 V HA -0.316 3.804 4.120 0.001 0.000 0.246 96 V C 2.489 178.651 176.094 0.114 0.000 1.047 96 V CA 2.296 64.731 62.300 0.225 0.000 1.015 96 V CB -0.611 31.349 31.823 0.229 0.000 0.642 96 V HN 0.378 nan 8.190 nan 0.000 0.446 97 I N -0.415 120.263 120.570 0.180 0.000 2.142 97 I HA -0.276 3.894 4.170 0.001 0.000 0.240 97 I C 2.310 178.496 176.117 0.115 0.000 1.078 97 I CA 1.937 63.348 61.300 0.185 0.000 1.343 97 I CB -0.347 37.819 38.000 0.277 0.000 1.046 97 I HN 0.226 nan 8.210 nan 0.000 0.405 98 I N 0.794 121.410 120.570 0.076 0.000 2.264 98 I HA -0.336 3.834 4.170 0.001 0.000 0.248 98 I C 2.254 178.340 176.117 -0.053 0.000 1.111 98 I CA 1.733 63.041 61.300 0.013 0.000 1.382 98 I CB -0.518 37.471 38.000 -0.018 0.000 1.060 98 I HN 0.355 nan 8.210 nan 0.000 0.418 99 N N 0.886 119.477 118.700 -0.182 0.000 2.216 99 N HA -0.090 4.650 4.740 0.001 0.000 0.183 99 N C 1.823 177.346 175.510 0.022 0.000 1.017 99 N CA 1.337 54.260 53.050 -0.212 0.000 0.861 99 N CB -0.041 38.151 38.487 -0.492 0.000 0.986 99 N HN 0.280 nan 8.380 nan 0.000 0.428 100 A N 0.224 123.104 122.820 0.100 0.000 1.930 100 A HA 0.088 4.408 4.320 0.001 0.000 0.217 100 A C 2.288 180.097 177.584 0.375 0.000 1.175 100 A CA 1.694 53.893 52.037 0.270 0.000 0.627 100 A CB -1.096 18.035 19.000 0.218 0.000 0.815 100 A HN 0.433 nan 8.150 nan 0.000 0.443 101 A N -0.127 122.837 122.820 0.240 0.000 1.898 101 A HA -0.116 4.204 4.320 0.001 0.000 0.216 101 A C 2.111 179.845 177.584 0.249 0.000 1.181 101 A CA 1.671 53.846 52.037 0.230 0.000 0.620 101 A CB -0.400 18.691 19.000 0.152 0.000 0.819 101 A HN 0.513 nan 8.150 nan 0.000 0.442 102 K N -0.554 119.957 120.400 0.185 0.000 2.057 102 K HA -0.188 4.132 4.320 0.001 0.000 0.207 102 K C 2.111 178.820 176.600 0.182 0.000 1.049 102 K CA 1.602 57.984 56.287 0.159 0.000 0.931 102 K CB -0.151 32.399 32.500 0.083 0.000 0.714 102 K HN 0.666 nan 8.250 nan 0.000 0.440 103 E N 0.254 120.575 120.200 0.201 0.000 2.058 103 E HA -0.213 4.137 4.350 0.001 0.000 0.194 103 E C 1.832 178.536 176.600 0.174 0.000 0.997 103 E CA 1.198 57.729 56.400 0.218 0.000 0.801 103 E CB -0.115 29.759 29.700 0.290 0.000 0.746 103 E HN 0.240 nan 8.360 nan 0.000 0.450 104 F N 0.930 120.867 119.950 -0.021 0.000 2.134 104 F HA -0.133 4.394 4.527 0.001 0.000 0.299 104 F C 1.846 177.582 175.800 -0.106 0.000 1.097 104 F CA 1.347 59.185 58.000 -0.270 0.000 1.264 104 F CB -0.070 38.683 39.000 -0.412 0.000 1.001 104 F HN 0.012 nan 8.300 nan 0.000 0.479 105 I N -0.527 120.175 120.570 0.220 0.000 2.202 105 I HA -0.299 3.872 4.170 0.001 0.000 0.242 105 I C 2.453 178.577 176.117 0.013 0.000 1.091 105 I CA 1.715 63.087 61.300 0.119 0.000 1.368 105 I CB -0.786 37.318 38.000 0.173 0.000 1.058 105 I HN 0.200 nan 8.210 nan 0.000 0.410 106 H N 1.359 120.417 119.070 -0.019 0.000 2.321 106 H HA -0.172 4.385 4.556 0.000 0.000 0.300 106 H C 2.120 177.410 175.328 -0.062 0.000 1.087 106 H CA 1.914 57.945 56.048 -0.027 0.000 1.319 106 H CB -0.161 29.603 29.762 0.002 0.000 1.379 106 H HN 0.167 nan 8.280 nan 0.000 0.501 107 N N -0.334 118.275 118.700 -0.151 0.000 2.069 107 N HA -0.191 4.549 4.740 0.001 0.000 0.191 107 N C 2.130 177.496 175.510 -0.240 0.000 1.031 107 N CA 1.482 54.400 53.050 -0.221 0.000 0.852 107 N CB -0.416 37.948 38.487 -0.204 0.000 1.018 107 N HN 0.383 nan 8.380 nan 0.000 0.423 108 S N 0.637 116.153 115.700 -0.306 0.000 2.399 108 S HA -0.078 4.392 4.470 0.001 0.000 0.231 108 S C 1.506 176.051 174.600 -0.093 0.000 1.022 108 S CA 1.029 59.119 58.200 -0.183 0.000 0.983 108 S CB -0.048 62.913 63.200 -0.398 0.000 0.803 108 S HN 0.345 nan 8.310 nan 0.000 0.480 109 E N -0.390 119.723 120.200 -0.145 0.000 2.285 109 E HA -0.002 4.349 4.350 0.001 0.000 0.194 109 E C 1.428 177.949 176.600 -0.132 0.000 0.997 109 E CA 0.654 56.986 56.400 -0.113 0.000 0.845 109 E CB 0.135 29.773 29.700 -0.103 0.000 0.782 109 E HN 0.187 nan 8.360 nan 0.000 0.491 110 K N -0.210 120.072 120.400 -0.197 0.000 2.358 110 K HA 0.228 4.549 4.320 0.001 0.000 0.200 110 K C 1.215 177.761 176.600 -0.089 0.000 1.030 110 K CA 0.248 56.436 56.287 -0.164 0.000 1.097 110 K CB 0.425 32.773 32.500 -0.254 0.000 0.862 110 K HN 0.052 nan 8.250 nan 0.000 0.534 111 A N 1.024 123.806 122.820 -0.064 0.000 1.859 111 A HA -0.213 4.108 4.320 0.001 0.000 0.217 111 A C 1.925 179.503 177.584 -0.010 0.000 1.198 111 A CA 1.646 53.667 52.037 -0.027 0.000 0.629 111 A CB -0.818 18.183 19.000 0.001 0.000 0.830 111 A HN 0.245 nan 8.150 nan 0.000 0.446 112 L N -0.991 120.228 121.223 -0.006 0.000 2.012 112 L HA -0.253 4.087 4.340 0.001 0.000 0.210 112 L C 2.777 179.642 176.870 -0.007 0.000 1.073 112 L CA 2.044 56.883 54.840 -0.001 0.000 0.748 112 L CB -0.611 41.452 42.059 0.006 0.000 0.891 112 L HN 0.648 nan 8.230 nan 0.000 0.431 113 E N 0.331 120.517 120.200 -0.023 0.000 2.058 113 E HA -0.251 4.099 4.350 0.001 0.000 0.194 113 E C 2.377 178.951 176.600 -0.043 0.000 0.997 113 E CA 1.306 57.683 56.400 -0.037 0.000 0.801 113 E CB 0.082 29.752 29.700 -0.049 0.000 0.746 113 E HN 0.373 nan 8.360 nan 0.000 0.450 114 R N 0.078 120.560 120.500 -0.030 0.000 2.066 114 R HA -0.079 4.262 4.340 0.001 0.000 0.232 114 R C 2.569 178.927 176.300 0.097 0.000 1.131 114 R CA 1.412 57.502 56.100 -0.016 0.000 0.955 114 R CB -0.273 30.058 30.300 0.052 0.000 0.851 114 R HN 0.292 nan 8.270 nan 0.000 0.432 115 I N 0.020 120.664 120.570 0.122 0.000 2.179 115 I HA -0.213 3.957 4.170 0.001 0.000 0.242 115 I C 2.523 178.712 176.117 0.120 0.000 1.088 115 I CA 1.508 62.903 61.300 0.160 0.000 1.357 115 I CB -0.691 37.349 38.000 0.068 0.000 1.051 115 I HN 0.353 nan 8.210 nan 0.000 0.409 116 G N 0.135 108.963 108.800 0.047 0.000 2.476 116 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 116 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 116 G C 1.606 176.514 174.900 0.015 0.000 1.164 116 G CA 0.595 45.709 45.100 0.023 0.000 0.768 116 G HN 0.274 nan 8.290 nan 0.000 0.560 117 E N 0.103 120.279 120.200 -0.041 0.000 2.051 117 E HA -0.077 4.273 4.350 0.001 0.000 0.192 117 E C 2.311 178.863 176.600 -0.081 0.000 0.991 117 E CA 0.639 56.969 56.400 -0.117 0.000 0.799 117 E CB -0.329 29.219 29.700 -0.254 0.000 0.748 117 E HN 0.416 nan 8.360 nan 0.000 0.449 118 F N 0.479 120.431 119.950 0.004 0.000 2.126 118 F HA -0.108 4.419 4.527 0.000 0.000 0.299 118 F C 2.457 178.277 175.800 0.033 0.000 1.096 118 F CA 1.414 59.423 58.000 0.015 0.000 1.255 118 F CB -0.934 38.071 39.000 0.008 0.000 0.997 118 F HN 0.105 nan 8.300 nan 0.000 0.479 119 G N -0.817 108.117 108.800 0.223 0.000 2.402 119 G HA2 -0.135 3.825 3.960 0.001 0.000 0.216 119 G HA3 -0.135 3.825 3.960 0.001 0.000 0.216 119 G C 1.918 176.895 174.900 0.129 0.000 1.162 119 G CA 0.726 45.923 45.100 0.161 0.000 0.777 119 G HN 0.450 nan 8.290 nan 0.000 0.539 120 A N 1.103 123.976 122.820 0.088 0.000 1.986 120 A HA -0.092 4.228 4.320 0.001 0.000 0.220 120 A C 2.262 179.879 177.584 0.055 0.000 1.171 120 A CA 2.042 54.115 52.037 0.061 0.000 0.640 120 A CB -0.395 18.622 19.000 0.028 0.000 0.811 120 A HN 0.412 nan 8.150 nan 0.000 0.451 121 K N -1.144 119.293 120.400 0.062 0.000 2.211 121 K HA -0.104 4.216 4.320 0.001 0.000 0.204 121 K C 1.720 178.350 176.600 0.049 0.000 1.047 121 K CA 1.005 57.322 56.287 0.050 0.000 0.935 121 K CB -0.086 32.459 32.500 0.075 0.000 0.728 121 K HN 0.116 nan 8.250 nan 0.000 0.452 122 R N 0.909 121.460 120.500 0.085 0.000 2.356 122 R HA 0.127 4.468 4.340 0.001 0.000 0.234 122 R C -0.327 176.010 176.300 0.062 0.000 0.929 122 R CA 0.169 56.312 56.100 0.072 0.000 1.084 122 R CB 0.248 30.668 30.300 0.200 0.000 1.105 122 R HN 0.068 nan 8.270 nan 0.000 0.515 123 I N 1.944 122.549 120.570 0.058 0.000 2.371 123 I HA 0.235 4.405 4.170 0.001 0.000 0.282 123 I C 0.196 176.330 176.117 0.028 0.000 1.031 123 I CA -0.835 60.500 61.300 0.058 0.000 1.180 123 I CB 1.063 39.108 38.000 0.076 0.000 1.336 123 I HN -0.129 nan 8.210 nan 0.000 0.467 124 E N 2.991 123.198 120.200 0.012 0.000 2.390 124 E HA 0.029 4.380 4.350 0.001 0.000 0.261 124 E C -0.363 176.243 176.600 0.010 0.000 1.076 124 E CA -0.421 55.977 56.400 -0.002 0.000 0.905 124 E CB 1.032 30.722 29.700 -0.017 0.000 0.984 124 E HN 0.383 nan 8.360 nan 0.000 0.427 125 D N 0.166 120.565 120.400 -0.003 0.000 2.417 125 D HA 0.160 4.801 4.640 0.001 0.000 0.250 125 D C 0.690 176.995 176.300 0.009 0.000 1.166 125 D CA 1.329 55.328 54.000 -0.003 0.000 0.881 125 D CB 0.433 41.218 40.800 -0.024 0.000 1.164 125 D HN 0.557 nan 8.370 nan 0.000 0.467 126 G N 3.100 111.916 108.800 0.026 0.000 2.179 126 G HA2 -0.217 3.743 3.960 0.001 0.000 0.220 126 G HA3 -0.217 3.743 3.960 0.001 0.000 0.220 126 G C 0.077 175.002 174.900 0.042 0.000 0.990 126 G CA -0.060 45.059 45.100 0.033 0.000 0.646 126 G HN 0.616 nan 8.290 nan 0.000 0.517 127 D N 0.048 120.478 120.400 0.049 0.000 2.372 127 D HA 0.483 5.123 4.640 0.001 0.000 0.243 127 D C 0.406 176.745 176.300 0.064 0.000 1.121 127 D CA 0.171 54.204 54.000 0.055 0.000 0.898 127 D CB 1.713 42.549 40.800 0.061 0.000 1.202 127 D HN 0.134 nan 8.370 nan 0.000 0.428 128 V N 3.973 123.921 119.914 0.056 0.000 2.384 128 V HA 0.306 4.427 4.120 0.001 0.000 0.287 128 V C -0.130 175.995 176.094 0.050 0.000 1.020 128 V CA -0.763 61.565 62.300 0.047 0.000 0.850 128 V CB 1.357 33.199 31.823 0.032 0.000 0.987 128 V HN 0.319 nan 8.190 nan 0.000 0.436 129 I N 5.405 126.004 120.570 0.048 0.000 2.404 129 I HA 0.502 4.672 4.170 0.001 0.000 0.293 129 I C -0.144 175.991 176.117 0.030 0.000 0.992 129 I CA -0.596 60.733 61.300 0.048 0.000 1.149 129 I CB 1.665 39.700 38.000 0.058 0.000 1.315 129 I HN 0.598 nan 8.210 nan 0.000 0.446 130 M N 5.273 124.888 119.600 0.025 0.000 2.227 130 M HA 0.422 4.903 4.480 0.001 0.000 0.335 130 M C -0.454 175.857 176.300 0.019 0.000 1.053 130 M CA 0.032 55.340 55.300 0.013 0.000 0.973 130 M CB 1.733 34.335 32.600 0.003 0.000 1.623 130 M HN 0.809 nan 8.290 nan 0.000 0.434 131 T N 1.846 116.417 114.554 0.029 0.000 2.807 131 T HA 0.595 4.946 4.350 0.001 0.000 0.277 131 T C -1.719 173.052 174.700 0.119 0.000 1.006 131 T CA -0.276 61.855 62.100 0.052 0.000 1.006 131 T CB 1.355 70.244 68.868 0.035 0.000 1.274 131 T HN 0.828 nan 8.240 nan 0.000 0.569 132 H N -1.027 118.032 119.070 -0.018 0.000 3.008 132 H HA 0.562 5.119 4.556 0.000 0.000 0.354 132 H C 0.429 175.762 175.328 0.008 0.000 1.252 132 H CA 0.107 56.146 56.048 -0.014 0.000 1.117 132 H CB 1.105 30.860 29.762 -0.013 0.000 1.857 132 H HN 1.052 nan 8.280 nan 0.000 0.547 133 C N 1.233 120.291 119.300 -0.402 0.000 0.168 133 C HA -0.240 4.220 4.460 0.001 0.000 0.017 133 C C -0.104 174.887 174.990 0.002 0.000 0.171 133 C CA 1.253 60.138 59.018 -0.222 0.000 0.499 133 C CB -1.372 26.275 27.740 -0.156 0.000 3.212 133 C HN 0.976 nan 8.230 nan 0.000 1.118 134 H N 1.040 120.086 119.070 -0.040 0.000 2.854 134 H HA 0.526 5.083 4.556 0.001 0.000 0.275 134 H C -0.701 174.637 175.328 0.015 0.000 1.198 134 H CA 0.775 56.825 56.048 0.002 0.000 1.489 134 H CB 0.727 30.497 29.762 0.013 0.000 1.519 134 H HN 0.728 nan 8.280 nan 0.000 0.503 135 S N 4.244 119.838 115.700 -0.176 0.000 2.438 135 S HA 0.234 4.704 4.470 0.001 0.000 0.316 135 S C 1.012 175.511 174.600 -0.168 0.000 1.084 135 S CA -0.687 57.453 58.200 -0.100 0.000 1.107 135 S CB 0.863 64.038 63.200 -0.042 0.000 0.981 135 S HN 0.753 nan 8.310 nan 0.000 0.466 136 K N 3.348 123.696 120.400 -0.087 0.000 2.063 136 K HA -0.113 4.208 4.320 0.001 0.000 0.208 136 K C 2.280 178.861 176.600 -0.032 0.000 1.048 136 K CA 1.494 57.751 56.287 -0.050 0.000 0.928 136 K CB -0.333 32.187 32.500 0.035 0.000 0.713 136 K HN 0.696 nan 8.250 nan 0.000 0.442 137 A N 1.850 124.658 122.820 -0.020 0.000 1.851 137 A HA -0.205 4.115 4.320 0.001 0.000 0.216 137 A C 2.462 180.038 177.584 -0.013 0.000 1.195 137 A CA 2.216 54.245 52.037 -0.012 0.000 0.622 137 A CB -1.042 17.949 19.000 -0.015 0.000 0.831 137 A HN 0.350 nan 8.150 nan 0.000 0.444 138 A N -0.304 122.501 122.820 -0.024 0.000 1.908 138 A HA -0.119 4.201 4.320 0.001 0.000 0.218 138 A C 2.126 179.700 177.584 -0.016 0.000 1.181 138 A CA 1.664 53.692 52.037 -0.015 0.000 0.627 138 A CB -0.703 18.286 19.000 -0.018 0.000 0.818 138 A HN 0.530 nan 8.150 nan 0.000 0.445 139 I N -0.574 119.967 120.570 -0.048 0.000 2.454 139 I HA -0.194 3.976 4.170 0.001 0.000 0.254 139 I C 2.735 178.847 176.117 -0.008 0.000 1.156 139 I CA 1.334 62.614 61.300 -0.032 0.000 1.433 139 I CB -0.199 37.753 38.000 -0.080 0.000 1.082 139 I HN 0.413 nan 8.210 nan 0.000 0.432 140 S N 0.463 116.155 115.700 -0.014 0.000 2.383 140 S HA -0.114 4.356 4.470 0.001 0.000 0.227 140 S C 2.080 176.675 174.600 -0.008 0.000 1.026 140 S CA 1.130 59.319 58.200 -0.018 0.000 0.981 140 S CB -0.120 63.075 63.200 -0.009 0.000 0.818 140 S HN 0.240 nan 8.310 nan 0.000 0.472 141 V N 2.057 121.979 119.914 0.013 0.000 2.295 141 V HA -0.191 3.929 4.120 0.001 0.000 0.246 141 V C 2.438 178.557 176.094 0.042 0.000 1.049 141 V CA 2.171 64.492 62.300 0.035 0.000 1.024 141 V CB -0.659 31.195 31.823 0.052 0.000 0.648 141 V HN 0.508 nan 8.190 nan 0.000 0.447 142 M N -0.024 119.601 119.600 0.042 0.000 2.067 142 M HA -0.189 4.292 4.480 0.001 0.000 0.260 142 M C 2.343 178.686 176.300 0.070 0.000 1.069 142 M CA 2.200 57.539 55.300 0.065 0.000 1.117 142 M CB -0.547 32.084 32.600 0.053 0.000 1.334 142 M HN 0.215 nan 8.290 nan 0.000 0.407 143 K N 0.348 120.747 120.400 -0.002 0.000 2.113 143 K HA -0.134 4.186 4.320 0.001 0.000 0.208 143 K C 1.582 178.170 176.600 -0.019 0.000 1.047 143 K CA 2.171 58.393 56.287 -0.107 0.000 0.928 143 K CB -0.520 31.786 32.500 -0.323 0.000 0.716 143 K HN 0.273 nan 8.250 nan 0.000 0.446 144 T N 0.161 114.711 114.554 -0.007 0.000 2.770 144 T HA -0.022 4.328 4.350 0.001 0.000 0.263 144 T C 1.913 176.636 174.700 0.038 0.000 1.039 144 T CA 1.267 63.367 62.100 0.001 0.000 1.142 144 T CB -0.571 68.289 68.868 -0.012 0.000 0.868 144 T HN 0.395 nan 8.240 nan 0.000 0.435 145 A N 1.612 124.473 122.820 0.068 0.000 1.908 145 A HA -0.141 4.179 4.320 0.001 0.000 0.218 145 A C 2.154 179.796 177.584 0.098 0.000 1.181 145 A CA 1.482 53.562 52.037 0.073 0.000 0.627 145 A CB -1.138 17.917 19.000 0.092 0.000 0.818 145 A HN 0.754 nan 8.150 nan 0.000 0.445 146 W N 1.035 122.320 121.300 -0.025 0.000 2.358 146 W HA -0.140 4.521 4.660 0.001 0.000 0.303 146 W C 1.505 178.006 176.519 -0.029 0.000 1.208 146 W CA 1.835 59.170 57.345 -0.017 0.000 1.274 146 W CB -0.280 29.176 29.460 -0.006 0.000 1.138 146 W HN 0.540 nan 8.180 nan 0.000 0.515 147 E N 0.078 120.345 120.200 0.111 0.000 2.409 147 E HA -0.206 4.145 4.350 0.001 0.000 0.198 147 E C 1.825 178.375 176.600 -0.083 0.000 1.024 147 E CA 0.790 57.191 56.400 0.003 0.000 0.861 147 E CB -0.200 29.514 29.700 0.023 0.000 0.788 147 E HN 0.524 nan 8.360 nan 0.000 0.521 148 Q N -0.562 119.187 119.800 -0.084 0.000 2.365 148 Q HA 0.095 4.435 4.340 0.001 0.000 0.203 148 Q C 0.776 176.695 176.000 -0.135 0.000 0.929 148 Q CA 0.384 56.134 55.803 -0.089 0.000 0.948 148 Q CB 0.920 29.624 28.738 -0.056 0.000 1.043 148 Q HN 0.339 nan 8.270 nan 0.000 0.505 149 G N 1.719 110.380 108.800 -0.232 0.000 2.132 149 G HA2 -0.244 3.716 3.960 0.001 0.000 0.228 149 G HA3 -0.244 3.716 3.960 0.001 0.000 0.228 149 G C -0.278 174.456 174.900 -0.275 0.000 1.000 149 G CA -0.298 44.631 45.100 -0.285 0.000 0.693 149 G HN 0.175 nan 8.290 nan 0.000 0.515 150 K N 0.576 120.826 120.400 -0.250 0.000 2.183 150 K HA 0.443 4.763 4.320 0.001 0.000 0.274 150 K C -0.960 175.552 176.600 -0.146 0.000 1.009 150 K CA -0.710 55.491 56.287 -0.143 0.000 0.888 150 K CB 1.057 33.535 32.500 -0.037 0.000 1.078 150 K HN 0.143 nan 8.250 nan 0.000 0.459 151 D N 3.783 124.139 120.400 -0.074 0.000 2.365 151 D HA 0.150 4.790 4.640 0.001 0.000 0.237 151 D C -0.092 176.294 176.300 0.143 0.000 1.190 151 D CA -0.162 53.857 54.000 0.032 0.000 0.867 151 D CB 0.443 41.250 40.800 0.012 0.000 1.050 151 D HN 0.305 nan 8.370 nan 0.000 0.491 152 I N -1.707 119.035 120.570 0.287 0.000 2.865 152 I HA 0.587 4.757 4.170 0.001 0.000 0.302 152 I C -1.013 175.219 176.117 0.192 0.000 1.140 152 I CA -1.048 60.376 61.300 0.207 0.000 1.021 152 I CB 1.959 40.073 38.000 0.189 0.000 1.233 152 I HN 0.042 nan 8.210 nan 0.000 0.427 153 K N 2.864 123.329 120.400 0.108 0.000 2.270 153 K HA 0.751 5.071 4.320 0.001 0.000 0.255 153 K C -1.319 175.303 176.600 0.037 0.000 0.936 153 K CA -0.752 55.571 56.287 0.060 0.000 0.809 153 K CB 2.722 35.245 32.500 0.039 0.000 1.131 153 K HN 0.514 nan 8.250 nan 0.000 0.427 154 V N 4.661 124.583 119.914 0.013 0.000 2.417 154 V HA 0.404 4.525 4.120 0.001 0.000 0.291 154 V C -0.147 175.943 176.094 -0.005 0.000 1.024 154 V CA -0.841 61.465 62.300 0.010 0.000 0.861 154 V CB 1.431 33.260 31.823 0.009 0.000 0.985 154 V HN 0.662 nan 8.190 nan 0.000 0.436 155 I N 4.948 125.511 120.570 -0.012 0.000 2.304 155 I HA 0.338 4.508 4.170 0.001 0.000 0.291 155 I C -0.462 175.643 176.117 -0.019 0.000 1.018 155 I CA -0.478 60.802 61.300 -0.033 0.000 1.260 155 I CB 1.591 39.564 38.000 -0.046 0.000 1.390 155 I HN 0.305 nan 8.210 nan 0.000 0.475 156 V N 5.292 125.187 119.914 -0.032 0.000 2.347 156 V HA 0.237 4.357 4.120 0.001 0.000 0.280 156 V C 0.524 176.512 176.094 -0.177 0.000 1.021 156 V CA -0.667 61.603 62.300 -0.050 0.000 0.847 156 V CB 1.405 33.234 31.823 0.009 0.000 0.990 156 V HN 0.822 nan 8.190 nan 0.000 0.444 157 T N 0.278 114.778 114.554 -0.090 0.000 2.897 157 T HA 0.249 4.599 4.350 0.001 0.000 0.294 157 T C 1.034 175.607 174.700 -0.211 0.000 1.004 157 T CA -0.253 61.779 62.100 -0.112 0.000 1.106 157 T CB 1.557 70.480 68.868 0.092 0.000 0.949 157 T HN 0.760 nan 8.240 nan 0.000 0.520 158 E N 2.168 122.167 120.200 -0.336 0.000 2.086 158 E HA -0.212 4.138 4.350 0.001 0.000 0.205 158 E C -0.018 176.552 176.600 -0.050 0.000 1.027 158 E CA 1.820 58.098 56.400 -0.202 0.000 0.830 158 E CB -0.482 29.215 29.700 -0.005 0.000 0.751 158 E HN 0.970 nan 8.360 nan 0.000 0.456 159 T N 0.844 115.356 114.554 -0.070 0.000 3.716 159 T HA -0.146 4.204 4.350 0.001 0.000 0.395 159 T C -0.342 174.213 174.700 -0.242 0.000 0.763 159 T CA 0.439 62.436 62.100 -0.171 0.000 2.091 159 T CB -0.960 67.719 68.868 -0.315 0.000 1.750 159 T HN 0.215 nan 8.240 nan 0.000 0.788 160 R N 1.785 122.116 120.500 -0.283 0.000 2.774 160 R HA 0.213 4.553 4.340 0.001 0.000 0.269 160 R C -1.038 175.079 176.300 -0.305 0.000 1.068 160 R CA -1.529 54.285 56.100 -0.477 0.000 1.180 160 R CB 0.169 30.212 30.300 -0.430 0.000 1.077 160 R HN 0.260 nan 8.270 nan 0.000 0.513 161 P HA 0.054 nan 4.420 nan 0.000 0.245 161 P C 0.300 177.236 177.300 -0.606 0.000 1.203 161 P CA 0.587 63.416 63.100 -0.453 0.000 0.792 161 P CB 0.525 32.087 31.700 -0.230 0.000 0.997 162 K N -0.554 119.624 120.400 -0.370 0.000 2.417 162 K HA 0.028 4.348 4.320 0.001 0.000 0.196 162 K C -0.137 176.499 176.600 0.061 0.000 1.023 162 K CA -0.175 56.036 56.287 -0.126 0.000 1.122 162 K CB -0.673 31.812 32.500 -0.026 0.000 0.850 162 K HN 0.186 nan 8.250 nan 0.000 0.521 163 W N 0.526 121.836 121.300 0.016 0.000 5.271 163 W HA -0.275 4.386 4.660 0.000 0.000 0.364 163 W C 0.596 177.143 176.519 0.046 0.000 1.342 163 W CA 0.123 57.500 57.345 0.053 0.000 0.899 163 W CB -2.827 26.674 29.460 0.067 0.000 2.450 163 W HN 0.199 nan 8.180 nan 0.000 1.508 164 Q N 0.470 120.344 119.800 0.122 0.000 2.443 164 Q HA -0.026 4.314 4.340 0.001 0.000 0.213 164 Q C 2.383 178.471 176.000 0.147 0.000 0.982 164 Q CA 1.710 57.573 55.803 0.100 0.000 0.894 164 Q CB -0.563 28.202 28.738 0.044 0.000 0.947 164 Q HN 0.574 nan 8.270 nan 0.000 0.480 165 G N 0.703 109.601 108.800 0.162 0.000 2.422 165 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 165 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 165 G C 1.115 176.215 174.900 0.334 0.000 1.140 165 G CA 0.426 45.634 45.100 0.181 0.000 0.775 165 G HN 0.272 nan 8.290 nan 0.000 0.545 166 K N 0.020 120.658 120.400 0.396 0.000 2.097 166 K HA 0.014 4.334 4.320 0.001 0.000 0.206 166 K C 2.363 179.051 176.600 0.147 0.000 1.049 166 K CA 0.913 57.361 56.287 0.269 0.000 0.933 166 K CB -0.229 32.361 32.500 0.150 0.000 0.717 166 K HN 0.344 nan 8.250 nan 0.000 0.442 167 I N 0.977 121.623 120.570 0.127 0.000 2.142 167 I HA -0.265 3.906 4.170 0.001 0.000 0.240 167 I C 2.242 178.464 176.117 0.174 0.000 1.078 167 I CA 1.383 62.725 61.300 0.070 0.000 1.343 167 I CB -0.696 37.261 38.000 -0.072 0.000 1.046 167 I HN 0.149 nan 8.210 nan 0.000 0.405 168 T N 0.970 115.703 114.554 0.298 0.000 2.759 168 T HA -0.200 4.151 4.350 0.001 0.000 0.269 168 T C 2.028 176.799 174.700 0.118 0.000 1.042 168 T CA 1.482 63.727 62.100 0.241 0.000 1.140 168 T CB -0.384 68.575 68.868 0.151 0.000 0.864 168 T HN 0.492 nan 8.240 nan 0.000 0.455 169 A N 2.122 125.024 122.820 0.136 0.000 1.841 169 A HA -0.175 4.145 4.320 0.001 0.000 0.216 169 A C 2.251 179.846 177.584 0.018 0.000 1.199 169 A CA 1.847 53.946 52.037 0.104 0.000 0.621 169 A CB -0.551 18.570 19.000 0.201 0.000 0.835 169 A HN 0.506 nan 8.150 nan 0.000 0.445 170 K N -0.501 119.900 120.400 0.002 0.000 2.020 170 K HA -0.224 4.096 4.320 0.001 0.000 0.212 170 K C 2.166 178.693 176.600 -0.122 0.000 1.050 170 K CA 1.685 57.936 56.287 -0.059 0.000 0.929 170 K CB -0.276 32.190 32.500 -0.056 0.000 0.714 170 K HN 0.697 nan 8.250 nan 0.000 0.443 171 E N 1.278 121.418 120.200 -0.100 0.000 2.048 171 E HA -0.239 4.112 4.350 0.001 0.000 0.202 171 E C 2.072 178.441 176.600 -0.385 0.000 1.021 171 E CA 1.473 57.742 56.400 -0.219 0.000 0.825 171 E CB -0.112 29.572 29.700 -0.027 0.000 0.756 171 E HN 0.206 nan 8.360 nan 0.000 0.454 172 L N 0.340 121.473 121.223 -0.149 0.000 2.012 172 L HA -0.238 4.102 4.340 0.001 0.000 0.210 172 L C 2.725 179.481 176.870 -0.189 0.000 1.073 172 L CA 1.228 56.021 54.840 -0.079 0.000 0.748 172 L CB -0.599 41.445 42.059 -0.024 0.000 0.891 172 L HN 0.271 nan 8.230 nan 0.000 0.431 173 A N -0.644 122.074 122.820 -0.170 0.000 1.883 173 A HA -0.298 4.023 4.320 0.001 0.000 0.217 173 A C 2.543 180.004 177.584 -0.205 0.000 1.186 173 A CA 2.215 54.152 52.037 -0.167 0.000 0.624 173 A CB -0.920 18.014 19.000 -0.111 0.000 0.822 173 A HN 0.419 nan 8.150 nan 0.000 0.444 174 S N -1.229 114.306 115.700 -0.275 0.000 2.372 174 S HA -0.247 4.224 4.470 0.001 0.000 0.227 174 S C 1.868 176.323 174.600 -0.242 0.000 1.044 174 S CA 2.059 60.081 58.200 -0.297 0.000 1.050 174 S CB -0.625 62.313 63.200 -0.436 0.000 0.901 174 S HN 0.618 nan 8.310 nan 0.000 0.447 175 Y N 1.063 121.283 120.300 -0.133 0.000 2.497 175 Y HA 0.240 4.791 4.550 0.001 0.000 0.292 175 Y C 2.078 177.833 175.900 -0.242 0.000 1.137 175 Y CA 0.162 58.168 58.100 -0.156 0.000 1.285 175 Y CB -0.767 37.565 38.460 -0.214 0.000 0.991 175 Y HN 0.467 nan 8.280 nan 0.000 0.556 176 G N 0.212 108.892 108.800 -0.200 0.000 2.141 176 G HA2 -0.229 3.731 3.960 0.001 0.000 0.195 176 G HA3 -0.229 3.731 3.960 0.001 0.000 0.195 176 G C -0.182 174.298 174.900 -0.699 0.000 1.012 176 G CA -0.235 44.721 45.100 -0.240 0.000 0.696 176 G HN 0.259 nan 8.290 nan 0.000 0.508 177 I N 1.274 121.381 120.570 -0.771 0.000 2.315 177 I HA 0.284 4.454 4.170 0.001 0.000 0.291 177 I C -1.923 173.984 176.117 -0.351 0.000 1.006 177 I CA -2.380 58.397 61.300 -0.873 0.000 1.265 177 I CB 1.487 39.106 38.000 -0.635 0.000 1.387 177 I HN -0.144 nan 8.210 nan 0.000 0.475 178 P HA 0.050 nan 4.420 nan 0.000 0.264 178 P C -0.830 176.437 177.300 -0.054 0.000 1.193 178 P CA 0.132 63.192 63.100 -0.067 0.000 0.763 178 P CB 0.597 32.306 31.700 0.015 0.000 0.810 179 V N 5.206 125.099 119.914 -0.035 0.000 2.823 179 V HA 0.454 4.575 4.120 0.001 0.000 0.312 179 V C 0.058 176.157 176.094 0.008 0.000 1.072 179 V CA -0.558 61.736 62.300 -0.010 0.000 0.937 179 V CB 2.262 34.087 31.823 0.003 0.000 1.013 179 V HN 0.367 nan 8.190 nan 0.000 0.430 180 I N 3.639 124.213 120.570 0.007 0.000 2.411 180 I HA 0.373 4.543 4.170 0.001 0.000 0.284 180 I C -1.359 174.787 176.117 0.048 0.000 1.012 180 I CA -0.556 60.741 61.300 -0.004 0.000 1.119 180 I CB 1.530 39.469 38.000 -0.102 0.000 1.261 180 I HN 0.648 nan 8.210 nan 0.000 0.448 181 Y N 8.175 128.464 120.300 -0.018 0.000 2.320 181 Y HA 0.624 5.174 4.550 0.001 0.000 0.334 181 Y C -0.390 175.536 175.900 0.043 0.000 1.055 181 Y CA -0.333 57.780 58.100 0.022 0.000 1.143 181 Y CB 1.170 39.650 38.460 0.032 0.000 1.193 181 Y HN 0.339 nan 8.280 nan 0.000 0.477 182 V N 3.603 123.415 119.914 -0.171 0.000 3.206 182 V HA 0.624 4.744 4.120 0.001 0.000 0.305 182 V C -1.292 174.740 176.094 -0.104 0.000 1.257 182 V CA -1.146 61.166 62.300 0.019 0.000 1.057 182 V CB 1.077 32.983 31.823 0.137 0.000 1.075 182 V HN 0.543 nan 8.190 nan 0.000 0.443 183 V N 1.863 121.810 119.914 0.054 0.000 3.051 183 V HA 0.180 4.300 4.120 0.001 0.000 0.306 183 V C 1.411 177.511 176.094 0.010 0.000 1.083 183 V CA 0.527 62.852 62.300 0.041 0.000 1.104 183 V CB 0.824 32.698 31.823 0.086 0.000 1.027 183 V HN 1.079 nan 8.190 nan 0.000 0.483 184 D N 1.452 121.853 120.400 0.001 0.000 2.133 184 D HA -0.154 4.486 4.640 0.001 0.000 0.195 184 D C 2.124 178.417 176.300 -0.012 0.000 0.997 184 D CA 1.821 55.822 54.000 0.001 0.000 0.840 184 D CB 0.008 40.819 40.800 0.018 0.000 0.947 184 D HN 0.560 nan 8.370 nan 0.000 0.452 185 S N 0.020 115.717 115.700 -0.005 0.000 2.462 185 S HA -0.136 4.334 4.470 0.001 0.000 0.243 185 S C 1.772 176.360 174.600 -0.020 0.000 1.003 185 S CA 0.891 59.082 58.200 -0.015 0.000 0.970 185 S CB -0.045 63.148 63.200 -0.011 0.000 0.762 185 S HN 0.356 nan 8.310 nan 0.000 0.510 186 A N 0.390 123.214 122.820 0.006 0.000 2.251 186 A HA 0.567 4.888 4.320 0.001 0.000 0.209 186 A C 1.984 179.591 177.584 0.037 0.000 1.187 186 A CA 0.894 52.940 52.037 0.015 0.000 0.823 186 A CB -0.535 18.544 19.000 0.131 0.000 0.846 186 A HN 0.453 nan 8.150 nan 0.000 0.486 187 A N 1.073 123.894 122.820 0.002 0.000 1.852 187 A HA -0.274 4.047 4.320 0.001 0.000 0.217 187 A C 2.215 179.766 177.584 -0.056 0.000 1.215 187 A CA 2.041 54.062 52.037 -0.028 0.000 0.641 187 A CB -0.647 18.304 19.000 -0.081 0.000 0.838 187 A HN 0.575 nan 8.150 nan 0.000 0.450 188 R N -1.677 118.778 120.500 -0.074 0.000 2.080 188 R HA -0.254 4.087 4.340 0.001 0.000 0.236 188 R C 2.238 178.463 176.300 -0.124 0.000 1.137 188 R CA 2.197 58.231 56.100 -0.110 0.000 0.943 188 R CB -0.634 29.647 30.300 -0.032 0.000 0.846 188 R HN 0.754 nan 8.270 nan 0.000 0.431 189 H N -1.040 117.910 119.070 -0.199 0.000 2.400 189 H HA -0.212 4.345 4.556 0.001 0.000 0.295 189 H C 0.808 175.919 175.328 -0.361 0.000 1.118 189 H CA 2.364 58.227 56.048 -0.309 0.000 1.256 189 H CB -0.049 29.431 29.762 -0.470 0.000 1.365 189 H HN 0.343 nan 8.280 nan 0.000 0.502 190 Y N -1.785 118.478 120.300 -0.062 0.000 2.458 190 Y HA 0.103 4.654 4.550 0.001 0.000 0.256 190 Y C 1.903 177.716 175.900 -0.145 0.000 1.159 190 Y CA 0.201 58.239 58.100 -0.103 0.000 1.261 190 Y CB -0.019 38.431 38.460 -0.016 0.000 1.119 190 Y HN 0.263 nan 8.280 nan 0.000 0.524 191 M N 0.922 120.441 119.600 -0.135 0.000 2.159 191 M HA -0.180 4.300 4.480 0.001 0.000 0.263 191 M C 1.711 177.883 176.300 -0.214 0.000 1.063 191 M CA 1.770 56.901 55.300 -0.282 0.000 1.110 191 M CB -0.324 31.863 32.600 -0.688 0.000 1.374 191 M HN 0.013 nan 8.290 nan 0.000 0.411 192 K N -0.190 120.112 120.400 -0.163 0.000 2.286 192 K HA -0.163 4.157 4.320 0.001 0.000 0.203 192 K C 1.518 178.144 176.600 0.043 0.000 1.045 192 K CA 1.713 58.029 56.287 0.049 0.000 0.935 192 K CB -0.564 31.965 32.500 0.048 0.000 0.737 192 K HN 0.630 nan 8.250 nan 0.000 0.460 193 M N -1.604 118.016 119.600 0.034 0.000 2.405 193 M HA 0.198 4.679 4.480 0.001 0.000 0.292 193 M C -0.546 175.776 176.300 0.037 0.000 1.111 193 M CA -0.042 55.286 55.300 0.046 0.000 0.979 193 M CB 0.868 33.506 32.600 0.063 0.000 1.426 193 M HN -0.330 nan 8.290 nan 0.000 0.509 194 T N 1.513 116.083 114.554 0.027 0.000 2.749 194 T HA 0.254 4.605 4.350 0.001 0.000 0.287 194 T C 0.281 175.010 174.700 0.049 0.000 0.970 194 T CA -0.569 61.549 62.100 0.029 0.000 0.980 194 T CB 1.546 70.420 68.868 0.010 0.000 0.924 194 T HN 0.204 nan 8.240 nan 0.000 0.456 195 D N 2.610 123.045 120.400 0.060 0.000 2.162 195 D HA 0.058 4.699 4.640 0.001 0.000 0.205 195 D C 0.359 176.731 176.300 0.120 0.000 0.964 195 D CA 1.053 55.100 54.000 0.079 0.000 0.847 195 D CB 0.527 41.366 40.800 0.065 0.000 0.988 195 D HN 0.436 nan 8.370 nan 0.000 0.480 196 K N 0.085 120.554 120.400 0.115 0.000 2.523 196 K HA 0.433 4.753 4.320 0.001 0.000 0.257 196 K C -1.348 175.308 176.600 0.093 0.000 0.932 196 K CA -0.531 55.850 56.287 0.156 0.000 0.812 196 K CB 3.605 36.232 32.500 0.213 0.000 1.326 196 K HN -0.284 nan 8.250 nan 0.000 0.433 197 V N 2.933 122.886 119.914 0.065 0.000 2.370 197 V HA 0.351 4.471 4.120 0.001 0.000 0.279 197 V C -0.655 175.444 176.094 0.008 0.000 1.029 197 V CA -0.764 61.547 62.300 0.018 0.000 0.870 197 V CB 1.429 33.242 31.823 -0.017 0.000 0.984 197 V HN 0.457 nan 8.190 nan 0.000 0.451 198 V N 7.097 127.022 119.914 0.019 0.000 2.376 198 V HA 0.576 4.697 4.120 0.001 0.000 0.287 198 V C -0.116 175.984 176.094 0.011 0.000 1.015 198 V CA -0.246 62.063 62.300 0.015 0.000 0.834 198 V CB 1.411 33.255 31.823 0.036 0.000 1.001 198 V HN 0.852 nan 8.190 nan 0.000 0.428 199 M N 2.690 122.289 119.600 -0.002 0.000 2.593 199 M HA 0.657 5.137 4.480 0.001 0.000 0.290 199 M C 0.588 176.882 176.300 -0.010 0.000 1.244 199 M CA -0.456 54.849 55.300 0.010 0.000 0.857 199 M CB 2.460 35.078 32.600 0.030 0.000 1.738 199 M HN 0.664 nan 8.290 nan 0.000 0.461 200 G N 0.679 109.475 108.800 -0.006 0.000 2.510 200 G HA2 0.841 4.801 3.960 0.001 0.000 0.280 200 G HA3 0.841 4.801 3.960 0.001 0.000 0.280 200 G C -1.317 173.558 174.900 -0.042 0.000 1.386 200 G CA -0.429 44.657 45.100 -0.024 0.000 1.047 200 G HN 0.880 nan 8.290 nan 0.000 0.527 201 A N -1.678 121.103 122.820 -0.064 0.000 2.589 201 A HA 0.561 4.881 4.320 0.001 0.000 0.296 201 A C 0.002 177.505 177.584 -0.136 0.000 1.062 201 A CA 0.121 52.088 52.037 -0.116 0.000 0.686 201 A CB 1.570 20.474 19.000 -0.160 0.000 1.282 201 A HN 0.575 nan 8.150 nan 0.000 0.404 202 D N 0.626 120.889 120.400 -0.227 0.000 2.149 202 D HA 0.149 4.789 4.640 0.001 0.000 0.206 202 D C 0.792 176.943 176.300 -0.249 0.000 0.967 202 D CA 2.024 55.859 54.000 -0.275 0.000 0.848 202 D CB 0.245 40.672 40.800 -0.621 0.000 0.998 202 D HN 0.885 nan 8.370 nan 0.000 0.474 203 S N -0.942 114.577 115.700 -0.302 0.000 2.565 203 S HA 0.542 5.012 4.470 0.001 0.000 0.269 203 S C -1.243 173.180 174.600 -0.295 0.000 1.153 203 S CA -1.095 56.951 58.200 -0.256 0.000 0.835 203 S CB 1.411 64.449 63.200 -0.271 0.000 1.122 203 S HN 0.021 nan 8.310 nan 0.000 0.462 204 I N 2.761 123.127 120.570 -0.339 0.000 2.474 204 I HA 0.459 4.630 4.170 0.001 0.000 0.294 204 I C 1.083 177.029 176.117 -0.284 0.000 1.005 204 I CA -0.255 60.769 61.300 -0.460 0.000 1.113 204 I CB 1.520 38.891 38.000 -1.047 0.000 1.289 204 I HN 1.048 nan 8.210 nan 0.000 0.436 205 T N 1.601 116.025 114.554 -0.216 0.000 2.788 205 T HA 0.224 4.574 4.350 0.001 0.000 0.280 205 T C 1.206 175.835 174.700 -0.119 0.000 0.984 205 T CA -0.441 61.585 62.100 -0.123 0.000 0.972 205 T CB 1.650 70.459 68.868 -0.099 0.000 1.039 205 T HN 0.351 nan 8.240 nan 0.000 0.530 206 V N 1.328 121.175 119.914 -0.112 0.000 2.720 206 V HA -0.096 4.024 4.120 0.001 0.000 0.256 206 V C 1.737 177.792 176.094 -0.065 0.000 1.082 206 V CA 1.785 64.000 62.300 -0.142 0.000 1.101 206 V CB -1.030 30.681 31.823 -0.187 0.000 0.693 206 V HN 0.812 nan 8.190 nan 0.000 0.479 207 N N 0.018 118.686 118.700 -0.053 0.000 2.336 207 N HA 0.148 4.888 4.740 0.001 0.000 0.189 207 N C 1.400 176.893 175.510 -0.029 0.000 1.113 207 N CA 0.969 54.005 53.050 -0.024 0.000 0.858 207 N CB 0.905 39.373 38.487 -0.031 0.000 0.970 207 N HN 0.632 nan 8.380 nan 0.000 0.471 208 G N 0.236 108.992 108.800 -0.073 0.000 2.157 208 G HA2 -0.235 3.725 3.960 0.001 0.000 0.239 208 G HA3 -0.235 3.725 3.960 0.001 0.000 0.239 208 G C 0.229 175.042 174.900 -0.145 0.000 0.982 208 G CA 0.158 45.194 45.100 -0.108 0.000 0.650 208 G HN 0.569 nan 8.290 nan 0.000 0.527 209 A N -0.431 122.307 122.820 -0.137 0.000 2.371 209 A HA 0.724 5.045 4.320 0.001 0.000 0.257 209 A C 0.426 177.907 177.584 -0.172 0.000 1.089 209 A CA 0.272 52.228 52.037 -0.135 0.000 0.794 209 A CB 1.136 20.070 19.000 -0.109 0.000 1.029 209 A HN 1.157 nan 8.150 nan 0.000 0.488 210 V N 3.311 123.133 119.914 -0.152 0.000 2.435 210 V HA 0.356 4.476 4.120 0.001 0.000 0.290 210 V C -0.092 175.911 176.094 -0.151 0.000 1.030 210 V CA -0.220 61.975 62.300 -0.175 0.000 0.881 210 V CB 1.372 33.103 31.823 -0.152 0.000 0.983 210 V HN 0.704 nan 8.190 nan 0.000 0.445 211 I N 4.666 125.110 120.570 -0.211 0.000 2.354 211 I HA 0.524 4.694 4.170 0.001 0.000 0.292 211 I C -0.129 175.793 176.117 -0.324 0.000 0.989 211 I CA -0.051 61.095 61.300 -0.255 0.000 1.188 211 I CB 1.613 39.401 38.000 -0.353 0.000 1.342 211 I HN 0.707 nan 8.210 nan 0.000 0.457 212 N N 3.916 122.505 118.700 -0.186 0.000 3.179 212 N HA 0.251 4.991 4.740 0.001 0.000 0.250 212 N C -1.108 174.609 175.510 0.344 0.000 1.507 212 N CA -0.825 52.199 53.050 -0.044 0.000 0.883 212 N CB 1.119 39.608 38.487 0.002 0.000 1.435 212 N HN 0.269 nan 8.380 nan 0.000 0.532 213 K N 1.087 121.721 120.400 0.390 0.000 2.524 213 K HA 0.129 4.449 4.320 0.001 0.000 0.279 213 K C -0.055 176.694 176.600 0.250 0.000 0.993 213 K CA -0.132 56.346 56.287 0.317 0.000 1.030 213 K CB -0.278 32.282 32.500 0.101 0.000 0.891 213 K HN 0.514 nan 8.250 nan 0.000 0.488 214 I N 4.117 124.785 120.570 0.164 0.000 3.087 214 I HA -0.014 4.157 4.170 0.001 0.000 0.318 214 I C 1.374 177.607 176.117 0.193 0.000 1.209 214 I CA 2.475 63.854 61.300 0.130 0.000 1.460 214 I CB 0.013 38.044 38.000 0.051 0.000 1.306 214 I HN 0.888 nan 8.210 nan 0.000 0.560 215 G N 3.496 112.361 108.800 0.108 0.000 2.279 215 G HA2 -0.333 3.627 3.960 0.001 0.000 0.223 215 G HA3 -0.333 3.627 3.960 0.001 0.000 0.223 215 G C 1.005 175.820 174.900 -0.141 0.000 1.015 215 G CA 0.451 45.556 45.100 0.008 0.000 0.621 215 G HN 0.703 nan 8.290 nan 0.000 0.506 216 T N 1.487 116.037 114.554 -0.006 0.000 2.684 216 T HA 0.058 4.408 4.350 0.001 0.000 0.267 216 T C 2.733 177.411 174.700 -0.037 0.000 1.036 216 T CA 2.822 64.908 62.100 -0.024 0.000 1.148 216 T CB -0.503 68.427 68.868 0.103 0.000 0.863 216 T HN 1.289 nan 8.240 nan 0.000 0.436 217 A N 0.693 123.520 122.820 0.012 0.000 2.019 217 A HA 0.082 4.403 4.320 0.001 0.000 0.219 217 A C 2.300 179.891 177.584 0.011 0.000 1.164 217 A CA 0.945 53.009 52.037 0.045 0.000 0.644 217 A CB -0.721 18.323 19.000 0.072 0.000 0.805 217 A HN 0.476 nan 8.150 nan 0.000 0.449 218 L N -0.573 120.628 121.223 -0.036 0.000 2.072 218 L HA -0.116 4.224 4.340 0.001 0.000 0.205 218 L C 2.394 179.198 176.870 -0.109 0.000 1.079 218 L CA 1.237 56.038 54.840 -0.065 0.000 0.752 218 L CB -0.281 41.738 42.059 -0.068 0.000 0.906 218 L HN 0.416 nan 8.230 nan 0.000 0.436 219 I N -0.415 120.068 120.570 -0.145 0.000 2.252 219 I HA -0.253 3.917 4.170 0.001 0.000 0.245 219 I C 2.707 178.750 176.117 -0.124 0.000 1.102 219 I CA 1.095 62.302 61.300 -0.155 0.000 1.385 219 I CB -0.472 37.402 38.000 -0.210 0.000 1.064 219 I HN 0.204 nan 8.210 nan 0.000 0.414 220 A N 0.750 123.513 122.820 -0.095 0.000 1.972 220 A HA -0.156 4.164 4.320 0.001 0.000 0.219 220 A C 2.389 179.855 177.584 -0.197 0.000 1.169 220 A CA 1.152 53.148 52.037 -0.070 0.000 0.635 220 A CB -0.645 18.375 19.000 0.034 0.000 0.810 220 A HN 0.434 nan 8.150 nan 0.000 0.446 221 L N -0.872 120.179 121.223 -0.286 0.000 2.027 221 L HA -0.125 4.216 4.340 0.001 0.000 0.206 221 L C 2.661 179.321 176.870 -0.350 0.000 1.074 221 L CA 2.347 56.839 54.840 -0.581 0.000 0.745 221 L CB -0.632 41.209 42.059 -0.363 0.000 0.898 221 L HN 0.458 nan 8.230 nan 0.000 0.433 222 T N -0.780 113.665 114.554 -0.181 0.000 2.951 222 T HA -0.041 4.309 4.350 0.001 0.000 0.268 222 T C 1.746 176.425 174.700 -0.035 0.000 1.073 222 T CA 1.067 63.123 62.100 -0.072 0.000 1.134 222 T CB 0.004 68.819 68.868 -0.089 0.000 0.884 222 T HN 0.507 nan 8.240 nan 0.000 0.479 223 A N 1.232 123.995 122.820 -0.095 0.000 1.898 223 A HA 0.020 4.340 4.320 0.001 0.000 0.216 223 A C 2.372 179.959 177.584 0.005 0.000 1.181 223 A CA 1.253 53.260 52.037 -0.050 0.000 0.620 223 A CB -0.451 18.514 19.000 -0.059 0.000 0.819 223 A HN 0.320 nan 8.150 nan 0.000 0.442 224 K N -0.031 120.332 120.400 -0.061 0.000 2.217 224 K HA -0.101 4.219 4.320 0.001 0.000 0.202 224 K C 1.919 178.516 176.600 -0.006 0.000 1.051 224 K CA 1.320 57.589 56.287 -0.030 0.000 0.952 224 K CB -0.169 32.279 32.500 -0.087 0.000 0.736 224 K HN 0.723 nan 8.250 nan 0.000 0.453 225 E N -0.143 120.048 120.200 -0.016 0.000 2.110 225 E HA -0.186 4.164 4.350 0.001 0.000 0.193 225 E C 0.800 177.403 176.600 0.005 0.000 0.988 225 E CA 1.059 57.462 56.400 0.005 0.000 0.804 225 E CB 0.027 29.758 29.700 0.051 0.000 0.745 225 E HN 0.454 nan 8.360 nan 0.000 0.458 226 H N 0.038 119.089 119.070 -0.033 0.000 2.517 226 H HA 0.187 4.744 4.556 0.000 0.000 0.282 226 H C -0.107 175.231 175.328 0.017 0.000 1.023 226 H CA -0.212 55.831 56.048 -0.008 0.000 1.169 226 H CB 0.429 30.186 29.762 -0.009 0.000 1.454 226 H HN 0.043 nan 8.280 nan 0.000 0.556 227 R N 0.304 120.874 120.500 0.116 0.000 3.301 227 R HA -0.134 4.206 4.340 0.001 0.000 0.249 227 R C -0.570 175.818 176.300 0.146 0.000 0.964 227 R CA 0.125 56.293 56.100 0.113 0.000 0.653 227 R CB -2.860 27.496 30.300 0.093 0.000 1.043 227 R HN 0.070 nan 8.270 nan 0.000 0.454 228 V N 0.766 120.764 119.914 0.140 0.000 2.509 228 V HA 0.204 4.324 4.120 0.001 0.000 0.284 228 V C 1.174 177.386 176.094 0.196 0.000 1.047 228 V CA -0.970 61.424 62.300 0.157 0.000 0.952 228 V CB 1.662 33.545 31.823 0.100 0.000 0.988 228 V HN 0.380 nan 8.190 nan 0.000 0.469 229 W N 4.255 125.573 121.300 0.030 0.000 2.607 229 W HA 0.077 4.738 4.660 0.001 0.000 0.336 229 W C -0.484 176.050 176.519 0.025 0.000 1.439 229 W CA 0.110 57.473 57.345 0.029 0.000 1.346 229 W CB 0.550 30.026 29.460 0.027 0.000 1.425 229 W HN 0.532 nan 8.180 nan 0.000 0.565 230 T N 8.363 122.691 114.554 -0.376 0.000 2.788 230 T HA 0.389 4.739 4.350 0.001 0.000 0.296 230 T C 0.193 174.640 174.700 -0.422 0.000 1.009 230 T CA -0.459 61.465 62.100 -0.294 0.000 0.949 230 T CB 0.770 69.535 68.868 -0.173 0.000 0.946 230 T HN 0.278 nan 8.240 nan 0.000 0.453 231 M N 3.927 123.369 119.600 -0.264 0.000 2.436 231 M HA 0.558 5.039 4.480 0.001 0.000 0.331 231 M C -0.837 175.397 176.300 -0.110 0.000 1.135 231 M CA -1.039 54.141 55.300 -0.201 0.000 0.987 231 M CB 1.882 34.433 32.600 -0.082 0.000 1.687 231 M HN 0.238 nan 8.290 nan 0.000 0.445 232 I N 2.355 122.862 120.570 -0.105 0.000 2.411 232 I HA 0.393 4.564 4.170 0.001 0.000 0.284 232 I C -0.118 175.966 176.117 -0.055 0.000 1.012 232 I CA -0.665 60.586 61.300 -0.080 0.000 1.119 232 I CB 1.339 39.274 38.000 -0.109 0.000 1.261 232 I HN 0.766 nan 8.210 nan 0.000 0.448 233 A N 6.007 128.807 122.820 -0.033 0.000 2.343 233 A HA 0.785 5.105 4.320 0.001 0.000 0.305 233 A C 0.127 177.694 177.584 -0.028 0.000 1.308 233 A CA -0.222 51.806 52.037 -0.015 0.000 0.949 233 A CB 0.132 19.131 19.000 -0.002 0.000 1.148 233 A HN 0.845 nan 8.150 nan 0.000 0.545 234 A N 3.276 126.087 122.820 -0.016 0.000 2.486 234 A HA 0.676 4.996 4.320 0.001 0.000 0.300 234 A C -0.608 176.975 177.584 -0.002 0.000 1.048 234 A CA -0.717 51.306 52.037 -0.023 0.000 0.696 234 A CB 0.792 19.757 19.000 -0.058 0.000 1.278 234 A HN 0.736 nan 8.150 nan 0.000 0.405 235 E N 0.607 120.725 120.200 -0.137 0.000 2.383 235 E HA 0.312 4.662 4.350 0.001 0.000 0.264 235 E C 1.476 177.957 176.600 -0.198 0.000 1.050 235 E CA 0.645 56.823 56.400 -0.370 0.000 0.896 235 E CB 0.681 29.798 29.700 -0.973 0.000 0.982 235 E HN 0.746 nan 8.360 nan 0.000 0.424 236 T N -0.204 114.227 114.554 -0.204 0.000 2.778 236 T HA -0.292 4.059 4.350 0.001 0.000 0.269 236 T C 1.509 176.446 174.700 0.395 0.000 1.050 236 T CA 1.654 63.717 62.100 -0.062 0.000 1.137 236 T CB -0.614 68.171 68.868 -0.139 0.000 0.860 236 T HN 0.624 nan 8.240 nan 0.000 0.468 237 Y N 0.806 121.379 120.300 0.454 0.000 2.632 237 Y HA 0.466 5.016 4.550 0.000 0.000 0.301 237 Y C 1.986 178.008 175.900 0.204 0.000 1.172 237 Y CA -0.620 57.677 58.100 0.329 0.000 1.328 237 Y CB -0.564 38.079 38.460 0.305 0.000 1.016 237 Y HN 0.126 nan 8.280 nan 0.000 0.529 238 K N -0.158 120.406 120.400 0.273 0.000 2.367 238 K HA 0.136 4.456 4.320 0.001 0.000 0.194 238 K C -0.645 176.064 176.600 0.183 0.000 1.027 238 K CA -0.274 56.115 56.287 0.170 0.000 1.075 238 K CB 0.141 32.659 32.500 0.031 0.000 0.845 238 K HN 0.089 nan 8.250 nan 0.000 0.529 239 F N 0.929 120.922 119.950 0.072 0.000 2.456 239 F HA 0.116 4.643 4.527 0.001 0.000 0.358 239 F C 0.613 176.458 175.800 0.076 0.000 1.095 239 F CA -0.207 57.828 58.000 0.059 0.000 1.216 239 F CB 0.365 39.422 39.000 0.094 0.000 1.125 239 F HN -0.006 nan 8.300 nan 0.000 0.549 240 H N 4.621 123.696 119.070 0.007 0.000 2.524 240 H HA 0.354 4.910 4.556 0.000 0.000 0.353 240 H C -1.836 173.386 175.328 -0.178 0.000 1.136 240 H CA -2.188 53.819 56.048 -0.069 0.000 1.193 240 H CB 2.113 31.830 29.762 -0.075 0.000 1.558 240 H HN 0.200 nan 8.280 nan 0.000 0.515 241 P HA -0.041 nan 4.420 nan 0.000 0.242 241 P C -0.556 176.553 177.300 -0.318 0.000 1.197 241 P CA 0.698 63.410 63.100 -0.645 0.000 0.765 241 P CB 0.805 32.077 31.700 -0.714 0.000 0.936 242 E N -0.177 119.939 120.200 -0.141 0.000 2.259 242 E HA 0.357 4.707 4.350 0.001 0.000 0.257 242 E C 0.080 176.674 176.600 -0.010 0.000 0.998 242 E CA -0.742 55.647 56.400 -0.018 0.000 0.866 242 E CB 1.084 30.828 29.700 0.073 0.000 1.220 242 E HN -0.078 nan 8.360 nan 0.000 0.415 243 T N -1.374 113.180 114.554 -0.000 0.000 2.795 243 T HA 0.348 4.698 4.350 0.001 0.000 0.282 243 T C 0.538 175.234 174.700 -0.007 0.000 0.980 243 T CA -0.697 61.395 62.100 -0.013 0.000 1.012 243 T CB 0.889 69.752 68.868 -0.009 0.000 0.936 243 T HN 0.274 nan 8.240 nan 0.000 0.457 244 M N 1.648 121.234 119.600 -0.024 0.000 2.858 244 M HA 0.292 4.773 4.480 0.001 0.000 0.255 244 M C 0.722 177.008 176.300 -0.023 0.000 1.336 244 M CA -0.047 55.239 55.300 -0.023 0.000 1.220 244 M CB -0.814 31.760 32.600 -0.043 0.000 1.252 244 M HN 0.630 nan 8.290 nan 0.000 0.538 245 L N 1.668 122.871 121.223 -0.034 0.000 2.536 245 L HA 0.324 4.664 4.340 0.001 0.000 0.294 245 L C 0.739 177.597 176.870 -0.021 0.000 1.257 245 L CA 1.657 56.478 54.840 -0.032 0.000 0.850 245 L CB -0.353 41.677 42.059 -0.049 0.000 1.105 245 L HN 0.646 nan 8.230 nan 0.000 0.517 252 E N 1.951 122.160 120.200 0.014 0.000 2.417 252 E HA 0.204 4.555 4.350 0.001 0.000 0.261 252 E C -0.854 175.665 176.600 -0.136 0.000 1.000 252 E CA -0.186 56.175 56.400 -0.065 0.000 0.919 252 E CB 0.467 30.124 29.700 -0.072 0.000 0.955 252 E HN 0.353 nan 8.360 nan 0.000 0.455 253 M N 5.182 124.708 119.600 -0.125 0.000 2.066 253 M HA 0.283 4.763 4.480 0.001 0.000 0.340 253 M C -0.055 176.172 176.300 -0.121 0.000 1.053 253 M CA -0.492 54.727 55.300 -0.135 0.000 0.983 253 M CB 0.965 33.475 32.600 -0.149 0.000 1.520 253 M HN 0.405 nan 8.290 nan 0.000 0.428 254 R N 1.020 121.442 120.500 -0.130 0.000 2.652 254 R HA 0.186 4.526 4.340 0.001 0.000 0.271 254 R C -0.445 175.809 176.300 -0.076 0.000 1.129 254 R CA -0.503 55.530 56.100 -0.111 0.000 1.200 254 R CB 0.281 30.502 30.300 -0.132 0.000 1.146 254 R HN 0.542 nan 8.270 nan 0.000 0.581 255 D N 0.300 120.661 120.400 -0.065 0.000 2.390 255 D HA 0.094 4.734 4.640 0.001 0.000 0.249 255 D C -1.537 174.735 176.300 -0.047 0.000 1.144 255 D CA -1.444 52.526 54.000 -0.050 0.000 0.880 255 D CB 0.976 41.749 40.800 -0.046 0.000 1.182 255 D HN 0.058 nan 8.370 nan 0.000 0.451 256 P HA -0.139 nan 4.420 nan 0.000 0.218 256 P C 0.980 178.233 177.300 -0.078 0.000 1.146 256 P CA 1.045 64.119 63.100 -0.043 0.000 0.813 256 P CB 0.192 31.870 31.700 -0.035 0.000 0.778 257 T N -0.738 113.772 114.554 -0.073 0.000 2.977 257 T HA -0.139 4.212 4.350 0.001 0.000 0.271 257 T C 1.467 176.139 174.700 -0.048 0.000 1.105 257 T CA 1.059 63.115 62.100 -0.075 0.000 1.116 257 T CB -0.523 68.311 68.868 -0.058 0.000 0.878 257 T HN 0.383 nan 8.240 nan 0.000 0.509 258 E N 0.270 120.444 120.200 -0.042 0.000 2.106 258 E HA -0.072 4.278 4.350 0.001 0.000 0.192 258 E C 2.152 178.739 176.600 -0.022 0.000 0.984 258 E CA 0.862 57.247 56.400 -0.025 0.000 0.806 258 E CB -0.046 29.624 29.700 -0.050 0.000 0.750 258 E HN 0.338 nan 8.360 nan 0.000 0.458 259 V N 1.354 121.240 119.914 -0.047 0.000 2.300 259 V HA -0.083 4.037 4.120 0.001 0.000 0.233 259 V C 1.116 177.193 176.094 -0.029 0.000 1.052 259 V CA 0.759 63.033 62.300 -0.042 0.000 1.026 259 V CB 0.026 31.824 31.823 -0.043 0.000 0.661 259 V HN 0.159 nan 8.190 nan 0.000 0.470 260 I N 2.077 122.576 120.570 -0.118 0.000 2.297 260 I HA 0.359 4.529 4.170 0.001 0.000 0.291 260 I C -2.546 173.460 176.117 -0.185 0.000 1.033 260 I CA -3.033 58.143 61.300 -0.207 0.000 1.253 260 I CB 0.223 37.869 38.000 -0.591 0.000 1.396 260 I HN 0.154 nan 8.210 nan 0.000 0.476 261 P HA -0.059 nan 4.420 nan 0.000 0.266 261 P C 0.950 178.179 177.300 -0.117 0.000 1.186 261 P CA 0.279 63.337 63.100 -0.070 0.000 0.767 261 P CB 0.956 32.642 31.700 -0.022 0.000 0.820 262 E N 2.531 122.678 120.200 -0.089 0.000 2.097 262 E HA -0.296 4.054 4.350 0.001 0.000 0.196 262 E C 1.459 178.011 176.600 -0.081 0.000 1.000 262 E CA 1.887 58.232 56.400 -0.091 0.000 0.804 262 E CB -0.811 28.854 29.700 -0.059 0.000 0.740 262 E HN 0.400 nan 8.360 nan 0.000 0.454 263 D N -0.123 120.245 120.400 -0.053 0.000 2.172 263 D HA -0.234 4.406 4.640 0.001 0.000 0.196 263 D C 1.788 178.069 176.300 -0.031 0.000 0.999 263 D CA 1.679 55.660 54.000 -0.032 0.000 0.856 263 D CB -0.098 40.693 40.800 -0.016 0.000 0.934 263 D HN 0.557 nan 8.370 nan 0.000 0.453 264 E N -1.154 119.008 120.200 -0.062 0.000 2.244 264 E HA -0.049 4.301 4.350 0.001 0.000 0.196 264 E C 2.060 178.527 176.600 -0.221 0.000 0.939 264 E CA -0.239 56.129 56.400 -0.054 0.000 0.884 264 E CB -0.181 29.523 29.700 0.006 0.000 0.850 264 E HN 0.159 nan 8.360 nan 0.000 0.481 265 L N 1.857 122.845 121.223 -0.392 0.000 2.349 265 L HA -0.108 4.232 4.340 0.001 0.000 0.220 265 L C 1.628 178.335 176.870 -0.272 0.000 1.130 265 L CA 1.640 56.121 54.840 -0.599 0.000 0.791 265 L CB -0.172 41.611 42.059 -0.460 0.000 0.918 265 L HN 0.016 nan 8.230 nan 0.000 0.444 266 K N -1.519 118.806 120.400 -0.124 0.000 2.155 266 K HA -0.069 4.251 4.320 0.001 0.000 0.203 266 K C 1.848 178.476 176.600 0.046 0.000 1.052 266 K CA 1.487 57.757 56.287 -0.029 0.000 0.948 266 K CB -0.291 32.199 32.500 -0.018 0.000 0.728 266 K HN 0.348 nan 8.250 nan 0.000 0.448 267 T N 0.603 115.216 114.554 0.099 0.000 2.588 267 T HA -0.141 4.210 4.350 0.001 0.000 0.261 267 T C 0.189 175.059 174.700 0.283 0.000 1.069 267 T CA 0.774 62.991 62.100 0.195 0.000 1.172 267 T CB -0.306 68.726 68.868 0.272 0.000 0.863 267 T HN 0.181 nan 8.240 nan 0.000 0.408 268 W N 2.500 123.800 121.300 -0.000 0.000 2.672 268 W HA 0.121 4.781 4.660 0.001 0.000 0.329 268 W C -2.286 174.230 176.519 -0.005 0.000 1.085 268 W CA -2.057 55.285 57.345 -0.004 0.000 1.303 268 W CB -1.312 28.145 29.460 -0.005 0.000 1.150 268 W HN 0.171 nan 8.180 nan 0.000 0.561 269 P HA -0.047 nan 4.420 nan 0.000 0.269 269 P C 0.841 178.212 177.300 0.118 0.000 1.217 269 P CA 0.101 63.263 63.100 0.104 0.000 0.783 269 P CB 0.516 32.241 31.700 0.042 0.000 0.898 270 K N 1.740 122.186 120.400 0.077 0.000 2.432 270 K HA -0.051 4.269 4.320 0.001 0.000 0.196 270 K C 0.718 177.353 176.600 0.059 0.000 1.038 270 K CA 0.812 57.140 56.287 0.068 0.000 0.986 270 K CB -0.373 32.156 32.500 0.048 0.000 0.782 270 K HN 0.295 nan 8.250 nan 0.000 0.485 271 N N 1.507 120.235 118.700 0.046 0.000 2.362 271 N HA 0.037 4.777 4.740 0.001 0.000 0.204 271 N C -0.187 175.337 175.510 0.023 0.000 1.166 271 N CA 0.091 53.158 53.050 0.028 0.000 0.831 271 N CB -0.041 38.453 38.487 0.011 0.000 1.008 271 N HN 0.280 nan 8.380 nan 0.000 0.472 272 I N 0.468 121.073 120.570 0.058 0.000 2.530 272 I HA 0.280 4.450 4.170 0.001 0.000 0.297 272 I C -0.396 175.764 176.117 0.071 0.000 1.011 272 I CA -0.751 60.590 61.300 0.069 0.000 1.107 272 I CB 1.844 39.955 38.000 0.186 0.000 1.285 272 I HN -0.095 nan 8.210 nan 0.000 0.436 273 E N 4.935 125.133 120.200 -0.003 0.000 2.224 273 E HA 0.370 4.720 4.350 0.001 0.000 0.265 273 E C -1.312 175.261 176.600 -0.046 0.000 0.878 273 E CA -0.701 55.701 56.400 0.004 0.000 0.759 273 E CB 3.061 32.757 29.700 -0.007 0.000 1.164 273 E HN 0.209 nan 8.360 nan 0.000 0.414 274 V N 3.841 123.801 119.914 0.077 0.000 2.284 274 V HA 0.140 4.260 4.120 0.001 0.000 0.260 274 V C -0.673 175.567 176.094 0.243 0.000 1.084 274 V CA -0.668 61.681 62.300 0.082 0.000 0.894 274 V CB -0.482 31.335 31.823 -0.010 0.000 1.119 274 V HN 0.576 nan 8.190 nan 0.000 0.484 275 W N 3.253 124.551 121.300 -0.003 0.000 2.272 275 W HA 0.366 5.026 4.660 0.001 0.000 0.318 275 W C 0.659 177.158 176.519 -0.034 0.000 1.255 275 W CA -0.972 56.362 57.345 -0.018 0.000 1.200 275 W CB 0.157 29.613 29.460 -0.008 0.000 1.170 275 W HN 0.580 nan 8.180 nan 0.000 0.549 276 N N 4.126 122.913 118.700 0.144 0.000 2.752 276 N HA 0.235 4.975 4.740 0.001 0.000 0.260 276 N C -2.830 172.658 175.510 -0.038 0.000 1.562 276 N CA -1.645 51.425 53.050 0.034 0.000 0.788 276 N CB 0.893 39.374 38.487 -0.010 0.000 1.192 276 N HN -0.054 nan 8.380 nan 0.000 0.503 277 P HA 0.124 nan 4.420 nan 0.000 0.271 277 P C 0.198 177.400 177.300 -0.162 0.000 1.218 277 P CA -0.114 62.934 63.100 -0.087 0.000 0.780 277 P CB 1.627 33.309 31.700 -0.029 0.000 0.901 278 A N 2.445 125.074 122.820 -0.318 0.000 1.984 278 A HA 0.206 4.526 4.320 0.001 0.000 0.214 278 A C 0.453 177.660 177.584 -0.628 0.000 1.173 278 A CA 1.006 52.674 52.037 -0.616 0.000 0.673 278 A CB -0.397 17.977 19.000 -1.043 0.000 0.830 278 A HN 0.507 nan 8.150 nan 0.000 0.453 279 F N -0.646 119.293 119.950 -0.018 0.000 2.640 279 F HA 0.562 5.089 4.527 0.001 0.000 0.324 279 F C -0.705 175.091 175.800 -0.006 0.000 1.077 279 F CA -1.834 56.158 58.000 -0.012 0.000 0.965 279 F CB 1.341 40.326 39.000 -0.026 0.000 1.351 279 F HN 0.184 nan 8.300 nan 0.000 0.487 280 D N -1.198 119.336 120.400 0.224 0.000 2.559 280 D HA 0.613 5.253 4.640 0.001 0.000 0.250 280 D C -1.584 174.762 176.300 0.077 0.000 1.135 280 D CA -0.711 53.360 54.000 0.118 0.000 0.955 280 D CB 1.636 42.490 40.800 0.090 0.000 1.442 280 D HN 0.241 nan 8.370 nan 0.000 0.471 281 V N 0.454 120.392 119.914 0.041 0.000 2.357 281 V HA 0.431 4.551 4.120 0.001 0.000 0.284 281 V C -0.010 176.086 176.094 0.003 0.000 1.018 281 V CA -0.617 61.684 62.300 0.002 0.000 0.841 281 V CB 1.129 32.943 31.823 -0.014 0.000 0.991 281 V HN 0.643 nan 8.190 nan 0.000 0.437 282 T N 8.253 122.800 114.554 -0.011 0.000 2.729 282 T HA 0.316 4.666 4.350 0.001 0.000 0.296 282 T C -2.445 172.217 174.700 -0.062 0.000 0.928 282 T CA -0.972 61.133 62.100 0.009 0.000 1.045 282 T CB 1.176 70.052 68.868 0.013 0.000 0.902 282 T HN 0.416 nan 8.240 nan 0.000 0.500 283 P HA 0.108 nan 4.420 nan 0.000 0.268 283 P C -1.588 175.566 177.300 -0.243 0.000 1.205 283 P CA -1.460 61.480 63.100 -0.266 0.000 0.771 283 P CB 0.296 31.674 31.700 -0.536 0.000 0.858 284 P HA -0.201 nan 4.420 nan 0.000 0.218 284 P C 0.859 178.090 177.300 -0.115 0.000 1.148 284 P CA 1.597 64.626 63.100 -0.119 0.000 0.822 284 P CB 0.112 31.771 31.700 -0.069 0.000 0.784 285 E N -0.786 119.294 120.200 -0.199 0.000 2.209 285 E HA -0.174 4.177 4.350 0.001 0.000 0.196 285 E C 1.157 177.758 176.600 0.001 0.000 0.993 285 E CA 1.117 57.427 56.400 -0.151 0.000 0.819 285 E CB -0.959 28.580 29.700 -0.268 0.000 0.745 285 E HN 0.446 nan 8.360 nan 0.000 0.477 286 Y N -0.873 119.403 120.300 -0.039 0.000 2.532 286 Y HA 0.331 4.881 4.550 0.000 0.000 0.283 286 Y C 0.208 176.053 175.900 -0.092 0.000 1.181 286 Y CA -0.772 57.297 58.100 -0.052 0.000 1.256 286 Y CB 0.076 38.510 38.460 -0.043 0.000 1.112 286 Y HN -0.169 nan 8.280 nan 0.000 0.521 287 V N -0.492 119.427 119.914 0.009 0.000 2.623 287 V HA 0.392 4.512 4.120 0.001 0.000 0.304 287 V C 0.114 176.095 176.094 -0.188 0.000 1.054 287 V CA -0.547 61.688 62.300 -0.109 0.000 0.882 287 V CB 2.019 33.773 31.823 -0.114 0.000 1.002 287 V HN 0.047 nan 8.190 nan 0.000 0.424 288 D N 3.836 124.011 120.400 -0.375 0.000 2.144 288 D HA 0.077 4.718 4.640 0.001 0.000 0.207 288 D C 0.626 176.672 176.300 -0.424 0.000 0.970 288 D CA 2.139 55.821 54.000 -0.530 0.000 0.853 288 D CB 0.674 40.696 40.800 -1.297 0.000 1.007 288 D HN 0.696 nan 8.370 nan 0.000 0.469 289 V N -1.641 118.006 119.914 -0.446 0.000 3.078 289 V HA 0.542 4.663 4.120 0.001 0.000 0.311 289 V C -0.816 175.178 176.094 -0.167 0.000 1.138 289 V CA -1.088 61.073 62.300 -0.233 0.000 1.007 289 V CB 2.641 34.402 31.823 -0.104 0.000 1.045 289 V HN -0.102 nan 8.190 nan 0.000 0.432 290 I N 3.185 123.695 120.570 -0.099 0.000 2.354 290 I HA 0.472 4.642 4.170 0.001 0.000 0.292 290 I C -0.485 175.618 176.117 -0.023 0.000 0.989 290 I CA -0.564 60.706 61.300 -0.049 0.000 1.188 290 I CB 1.812 39.824 38.000 0.020 0.000 1.342 290 I HN 0.536 nan 8.210 nan 0.000 0.457 291 I N 5.973 126.536 120.570 -0.012 0.000 2.291 291 I HA 0.203 4.373 4.170 0.001 0.000 0.292 291 I C 0.322 176.434 176.117 -0.009 0.000 1.064 291 I CA 0.063 61.360 61.300 -0.005 0.000 1.269 291 I CB 0.587 38.614 38.000 0.045 0.000 1.418 291 I HN 0.526 nan 8.210 nan 0.000 0.485 292 T N 4.469 118.973 114.554 -0.083 0.000 2.944 292 T HA 0.114 4.464 4.350 0.001 0.000 0.284 292 T C 1.323 175.972 174.700 -0.086 0.000 1.010 292 T CA -0.558 61.483 62.100 -0.098 0.000 1.025 292 T CB 1.451 70.214 68.868 -0.175 0.000 1.079 292 T HN 0.667 nan 8.240 nan 0.000 0.516 293 E N 1.349 121.524 120.200 -0.042 0.000 2.478 293 E HA -0.128 4.222 4.350 0.001 0.000 0.198 293 E C 1.238 177.909 176.600 0.119 0.000 1.046 293 E CA 0.603 57.050 56.400 0.079 0.000 0.870 293 E CB -0.039 29.663 29.700 0.003 0.000 0.818 293 E HN 0.646 nan 8.360 nan 0.000 0.527 294 R N -0.283 120.162 120.500 -0.090 0.000 2.437 294 R HA 0.446 4.786 4.340 0.001 0.000 0.257 294 R C 0.614 176.656 176.300 -0.429 0.000 0.927 294 R CA 0.246 56.281 56.100 -0.108 0.000 1.078 294 R CB 0.761 30.996 30.300 -0.109 0.000 1.161 294 R HN 0.112 nan 8.270 nan 0.000 0.529 295 G N 0.436 108.673 108.800 -0.938 0.000 2.347 295 G HA2 0.134 4.094 3.960 0.001 0.000 0.321 295 G HA3 0.134 4.094 3.960 0.001 0.000 0.321 295 G C -1.472 172.999 174.900 -0.714 0.000 1.412 295 G CA -1.027 43.325 45.100 -1.247 0.000 0.990 295 G HN 0.073 nan 8.290 nan 0.000 0.637 296 I N 1.202 121.470 120.570 -0.503 0.000 2.352 296 I HA 0.522 4.692 4.170 0.001 0.000 0.290 296 I C 0.686 176.713 176.117 -0.149 0.000 1.036 296 I CA -0.495 60.680 61.300 -0.207 0.000 1.336 296 I CB 0.859 38.828 38.000 -0.052 0.000 1.407 296 I HN 0.618 nan 8.210 nan 0.000 0.497 297 I N 4.922 125.417 120.570 -0.125 0.000 3.042 297 I HA 0.723 4.893 4.170 0.001 0.000 0.310 297 I C -2.917 173.098 176.117 -0.170 0.000 1.117 297 I CA -2.789 58.428 61.300 -0.139 0.000 1.003 297 I CB 2.187 40.106 38.000 -0.135 0.000 1.228 297 I HN 0.169 nan 8.210 nan 0.000 0.443 298 P HA 0.376 nan 4.420 nan 0.000 0.284 298 P C -2.293 174.750 177.300 -0.429 0.000 1.253 298 P CA -1.513 61.300 63.100 -0.478 0.000 0.800 298 P CB 0.664 31.737 31.700 -1.046 0.000 0.961 299 P HA -0.233 nan 4.420 nan 0.000 0.217 299 P C 1.112 178.369 177.300 -0.071 0.000 1.158 299 P CA 1.681 64.703 63.100 -0.129 0.000 0.887 299 P CB -0.649 31.003 31.700 -0.081 0.000 0.792 300 Y N -2.226 118.073 120.300 -0.001 0.000 2.716 300 Y HA 0.246 4.796 4.550 0.000 0.000 0.302 300 Y C 1.679 177.598 175.900 0.032 0.000 1.160 300 Y CA 0.385 58.490 58.100 0.009 0.000 1.362 300 Y CB -1.278 37.184 38.460 0.003 0.000 0.988 300 Y HN -0.151 nan 8.280 nan 0.000 0.546 301 A N 0.381 123.120 122.820 -0.135 0.000 2.379 301 A HA 0.610 4.930 4.320 0.001 0.000 0.236 301 A C 2.044 179.649 177.584 0.035 0.000 1.272 301 A CA 0.373 52.379 52.037 -0.053 0.000 0.886 301 A CB -0.712 18.170 19.000 -0.197 0.000 0.962 301 A HN 0.554 nan 8.150 nan 0.000 0.504 302 A N 0.128 123.027 122.820 0.132 0.000 1.969 302 A HA -0.050 4.271 4.320 0.001 0.000 0.218 302 A C 1.904 179.583 177.584 0.158 0.000 1.169 302 A CA 1.365 53.594 52.037 0.320 0.000 0.635 302 A CB -0.431 18.767 19.000 0.330 0.000 0.810 302 A HN 0.593 nan 8.150 nan 0.000 0.445 303 I N -0.477 120.149 120.570 0.094 0.000 2.493 303 I HA -0.186 3.985 4.170 0.001 0.000 0.254 303 I C 1.088 177.268 176.117 0.105 0.000 1.160 303 I CA 1.398 62.739 61.300 0.068 0.000 1.445 303 I CB -0.102 37.972 38.000 0.124 0.000 1.086 303 I HN 0.241 nan 8.210 nan 0.000 0.433 304 D N 0.620 121.058 120.400 0.065 0.000 2.269 304 D HA -0.072 4.569 4.640 0.001 0.000 0.208 304 D C 2.170 178.447 176.300 -0.039 0.000 0.963 304 D CA 1.109 55.129 54.000 0.034 0.000 0.864 304 D CB 0.136 40.945 40.800 0.014 0.000 0.936 304 D HN 0.435 nan 8.370 nan 0.000 0.505 305 I N 0.443 120.944 120.570 -0.115 0.000 2.406 305 I HA -0.144 4.027 4.170 0.001 0.000 0.249 305 I C 2.274 178.285 176.117 -0.176 0.000 1.122 305 I CA 0.404 61.544 61.300 -0.266 0.000 1.431 305 I CB 0.033 37.669 38.000 -0.606 0.000 1.087 305 I HN -0.078 nan 8.210 nan 0.000 0.424 306 L N 0.399 121.618 121.223 -0.007 0.000 2.131 306 L HA -0.208 4.133 4.340 0.001 0.000 0.210 306 L C 2.714 179.723 176.870 0.231 0.000 1.092 306 L CA 1.318 56.258 54.840 0.166 0.000 0.759 306 L CB -0.594 41.430 42.059 -0.059 0.000 0.903 306 L HN 0.268 nan 8.230 nan 0.000 0.435 307 R N 0.431 121.042 120.500 0.184 0.000 2.052 307 R HA -0.167 4.173 4.340 0.001 0.000 0.226 307 R C 2.274 178.562 176.300 -0.019 0.000 1.145 307 R CA 1.325 57.505 56.100 0.133 0.000 0.952 307 R CB -0.069 30.320 30.300 0.148 0.000 0.847 307 R HN 0.079 nan 8.270 nan 0.000 0.431 308 E N 0.269 120.439 120.200 -0.050 0.000 2.118 308 E HA -0.211 4.139 4.350 0.001 0.000 0.195 308 E C 1.607 178.120 176.600 -0.145 0.000 0.992 308 E CA 1.743 58.093 56.400 -0.083 0.000 0.804 308 E CB 0.114 29.762 29.700 -0.086 0.000 0.741 308 E HN 0.328 nan 8.360 nan 0.000 0.458 309 E N -1.575 118.455 120.200 -0.285 0.000 2.099 309 E HA 0.072 4.423 4.350 0.001 0.000 0.191 309 E C 0.424 176.754 176.600 -0.452 0.000 0.962 309 E CA 0.650 56.771 56.400 -0.465 0.000 0.826 309 E CB 0.053 29.180 29.700 -0.955 0.000 0.788 309 E HN 0.252 nan 8.360 nan 0.000 0.461 310 F N -0.304 119.707 119.950 0.102 0.000 2.708 310 F HA 0.412 4.939 4.527 0.001 0.000 0.300 310 F C 1.120 176.829 175.800 -0.152 0.000 1.118 310 F CA -0.065 57.983 58.000 0.080 0.000 1.307 310 F CB 0.552 39.651 39.000 0.166 0.000 0.986 310 F HN 0.094 nan 8.300 nan 0.000 0.522 311 G N 0.624 109.217 108.800 -0.345 0.000 2.422 311 G HA2 -0.358 3.603 3.960 0.001 0.000 0.301 311 G HA3 -0.358 3.603 3.960 0.001 0.000 0.301 311 G C 0.057 174.793 174.900 -0.273 0.000 0.981 311 G CA 0.079 44.661 45.100 -0.864 0.000 0.994 311 G HN 0.560 nan 8.290 nan 0.000 0.514 312 W N 0.563 121.773 121.300 -0.149 0.000 2.287 312 W HA 0.645 5.305 4.660 0.000 0.000 0.313 312 W C 0.185 176.676 176.519 -0.046 0.000 1.267 312 W CA 0.220 57.529 57.345 -0.060 0.000 1.201 312 W CB 0.743 30.210 29.460 0.011 0.000 1.196 312 W HN 0.646 nan 8.180 nan 0.000 0.536 313 A N 4.776 127.014 122.820 -0.969 0.000 2.535 313 A HA 0.453 4.774 4.320 0.001 0.000 0.296 313 A C -0.198 176.684 177.584 -1.171 0.000 1.248 313 A CA -0.522 50.955 52.037 -0.934 0.000 0.686 313 A CB 0.553 19.318 19.000 -0.392 0.000 1.315 313 A HN 1.121 nan 8.150 nan 0.000 0.460 314 L N -1.457 119.374 121.223 -0.654 0.000 2.747 314 L HA 0.280 4.620 4.340 0.001 0.000 0.248 314 L C 0.025 176.746 176.870 -0.249 0.000 1.191 314 L CA -0.220 54.366 54.840 -0.423 0.000 1.003 314 L CB -0.870 41.059 42.059 -0.218 0.000 1.235 314 L HN 0.224 nan 8.230 nan 0.000 0.426 315 K N -0.352 119.871 120.400 -0.294 0.000 2.132 315 K HA 0.074 4.395 4.320 0.001 0.000 0.240 315 K C 0.053 176.624 176.600 -0.049 0.000 1.036 315 K CA -0.224 55.991 56.287 -0.121 0.000 0.888 315 K CB 0.473 32.890 32.500 -0.139 0.000 1.071 315 K HN 0.064 nan 8.250 nan 0.000 0.502 316 Y N -0.347 119.879 120.300 -0.123 0.000 2.462 316 Y HA -0.007 4.544 4.550 0.000 0.000 0.253 316 Y C 0.792 176.627 175.900 -0.108 0.000 1.095 316 Y CA 0.199 58.245 58.100 -0.091 0.000 1.283 316 Y CB 0.809 39.230 38.460 -0.064 0.000 1.138 316 Y HN 0.614 nan 8.280 nan 0.000 0.522 317 T N -2.585 111.968 114.554 -0.002 0.000 2.908 317 T HA 0.505 4.856 4.350 0.001 0.000 0.290 317 T C -0.638 173.915 174.700 -0.245 0.000 1.034 317 T CA -0.916 61.116 62.100 -0.114 0.000 1.010 317 T CB 2.611 71.430 68.868 -0.080 0.000 1.068 317 T HN -0.156 nan 8.240 nan 0.000 0.481 318 E N 2.076 121.994 120.200 -0.471 0.000 2.319 318 E HA 0.362 4.712 4.350 0.001 0.000 0.268 318 E C -1.495 174.724 176.600 -0.634 0.000 1.050 318 E CA -2.513 53.410 56.400 -0.794 0.000 0.878 318 E CB 1.034 29.709 29.700 -1.707 0.000 1.066 318 E HN 0.428 nan 8.360 nan 0.000 0.406 319 P HA -0.125 nan 4.420 nan 0.000 0.227 319 P C 0.095 177.439 177.300 0.074 0.000 1.145 319 P CA 1.124 64.221 63.100 -0.006 0.000 0.769 319 P CB -0.105 31.716 31.700 0.202 0.000 0.769 320 W N -0.645 120.608 121.300 -0.078 0.000 3.008 320 W HA 0.453 5.113 4.660 0.000 0.000 0.355 320 W C 0.064 176.481 176.519 -0.170 0.000 1.095 320 W CA -0.609 56.607 57.345 -0.216 0.000 1.738 320 W CB -0.606 28.699 29.460 -0.259 0.000 1.091 320 W HN -0.217 nan 8.180 nan 0.000 0.574 321 E N 1.882 121.900 120.200 -0.302 0.000 2.283 321 E HA 0.077 4.428 4.350 0.001 0.000 0.267 321 E C 0.222 176.786 176.600 -0.059 0.000 1.045 321 E CA -0.790 55.515 56.400 -0.158 0.000 0.884 321 E CB 1.093 30.638 29.700 -0.258 0.000 1.106 321 E HN -0.077 nan 8.360 nan 0.000 0.408 322 D N 0.000 120.392 120.400 -0.013 0.000 6.856 322 D HA 0.000 4.640 4.640 0.001 0.000 0.175 322 D CA 0.000 54.012 54.000 0.020 0.000 0.868 322 D CB 0.000 40.813 40.800 0.022 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683