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 3egg_1_B DATA FIRST_RESID 7 DATA SEQUENCE LNLDSIIGRL LEVQGSRPGK NVQLTENEIR GLCLKSREIF LSQPILLELE DATA SEQUENCE APLKICGDIH GQYYDLLRLF EYGGFPPESN YLFLGDYVDR GKQSLETICL DATA SEQUENCE LLAYKIKYPE NFFLLRGNHE CASINRIYGF YDECKRRYNI KLWKTFTDCF DATA SEQUENCE NCLPIAAIVD EKIFCCHGGL SPDLQSMEQI RRIMRPTDVP DQGLLCDLLW DATA SEQUENCE SDPDKDVQGW GENDRGVSFT FGAEVVAKFL HKHDLDLICR AHQVVEDGYE DATA SEQUENCE FFAKRQLVTL FSAPNYCGEF DNAGAMMSVD ETLMCSFQIL KPAD 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.819 176.870 -0.085 0.000 1.165 7 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 7 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 8 N N 4.196 122.850 118.700 -0.077 0.000 2.739 8 N HA 0.072 4.813 4.740 0.001 0.000 0.266 8 N C 1.005 176.460 175.510 -0.091 0.000 1.168 8 N CA -0.101 52.904 53.050 -0.076 0.000 1.055 8 N CB 0.449 38.900 38.487 -0.061 0.000 1.393 8 N HN 0.733 nan 8.380 nan 0.000 0.514 9 L N 2.450 123.607 121.223 -0.110 0.000 2.012 9 L HA -0.166 4.175 4.340 0.001 0.000 0.210 9 L C 1.425 178.216 176.870 -0.131 0.000 1.073 9 L CA 1.831 56.588 54.840 -0.138 0.000 0.748 9 L CB -0.386 41.574 42.059 -0.166 0.000 0.891 9 L HN 0.382 nan 8.230 nan 0.000 0.431 10 D N -1.550 118.785 120.400 -0.108 0.000 2.123 10 D HA -0.186 4.455 4.640 0.001 0.000 0.196 10 D C 2.416 178.669 176.300 -0.078 0.000 0.992 10 D CA 1.448 55.395 54.000 -0.088 0.000 0.833 10 D CB -0.231 40.529 40.800 -0.068 0.000 0.954 10 D HN 0.351 nan 8.370 nan 0.000 0.455 11 S N -0.348 115.310 115.700 -0.070 0.000 2.356 11 S HA -0.109 4.362 4.470 0.001 0.000 0.223 11 S C 2.109 176.670 174.600 -0.065 0.000 1.032 11 S CA 0.681 58.846 58.200 -0.058 0.000 1.005 11 S CB -0.273 62.897 63.200 -0.050 0.000 0.867 11 S HN 0.178 nan 8.310 nan 0.000 0.449 12 I N 1.019 121.540 120.570 -0.082 0.000 2.142 12 I HA -0.181 3.990 4.170 0.001 0.000 0.240 12 I C 2.210 178.262 176.117 -0.109 0.000 1.078 12 I CA 1.402 62.648 61.300 -0.091 0.000 1.343 12 I CB -0.397 37.537 38.000 -0.111 0.000 1.046 12 I HN 0.322 nan 8.210 nan 0.000 0.405 13 I N 0.702 121.184 120.570 -0.146 0.000 2.208 13 I HA -0.252 3.919 4.170 0.001 0.000 0.245 13 I C 2.665 178.720 176.117 -0.104 0.000 1.097 13 I CA 1.720 62.913 61.300 -0.179 0.000 1.363 13 I CB -0.911 36.956 38.000 -0.221 0.000 1.051 13 I HN 0.288 nan 8.210 nan 0.000 0.413 14 G N 0.433 109.186 108.800 -0.078 0.000 2.446 14 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 14 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 14 G C 1.835 176.715 174.900 -0.034 0.000 1.168 14 G CA 0.623 45.690 45.100 -0.055 0.000 0.771 14 G HN 0.286 nan 8.290 nan 0.000 0.551 15 R N -0.430 120.052 120.500 -0.030 0.000 2.092 15 R HA 0.147 4.488 4.340 0.001 0.000 0.231 15 R C 2.671 178.978 176.300 0.012 0.000 1.119 15 R CA 0.650 56.745 56.100 -0.008 0.000 0.970 15 R CB -0.367 29.927 30.300 -0.011 0.000 0.864 15 R HN 0.326 nan 8.270 nan 0.000 0.440 16 L N 0.478 121.701 121.223 0.000 0.000 2.083 16 L HA -0.181 4.160 4.340 0.001 0.000 0.209 16 L C 2.011 178.964 176.870 0.139 0.000 1.083 16 L CA 1.168 56.042 54.840 0.058 0.000 0.752 16 L CB -0.228 41.844 42.059 0.023 0.000 0.899 16 L HN 0.232 nan 8.230 nan 0.000 0.433 17 L N -0.994 120.265 121.223 0.060 0.000 2.554 17 L HA -0.059 4.281 4.340 0.001 0.000 0.226 17 L C 2.163 179.050 176.870 0.028 0.000 1.137 17 L CA 0.253 55.118 54.840 0.042 0.000 0.863 17 L CB -0.290 41.741 42.059 -0.046 0.000 0.985 17 L HN 0.281 nan 8.230 nan 0.000 0.451 18 E N 0.549 120.771 120.200 0.037 0.000 2.204 18 E HA -0.167 4.184 4.350 0.001 0.000 0.195 18 E C 1.871 178.515 176.600 0.073 0.000 0.990 18 E CA 1.182 57.605 56.400 0.038 0.000 0.821 18 E CB 0.239 29.961 29.700 0.036 0.000 0.750 18 E HN 0.452 nan 8.360 nan 0.000 0.477 19 V N -1.812 118.169 119.914 0.111 0.000 3.646 19 V HA 0.015 4.136 4.120 0.001 0.000 0.277 19 V C 1.646 177.858 176.094 0.197 0.000 1.274 19 V CA 0.409 62.818 62.300 0.182 0.000 1.164 19 V CB -0.037 31.949 31.823 0.270 0.000 0.926 19 V HN 0.140 nan 8.190 nan 0.000 0.442 20 Q N 1.802 121.667 119.800 0.109 0.000 2.152 20 Q HA -0.134 4.207 4.340 0.001 0.000 0.206 20 Q C 2.042 178.127 176.000 0.142 0.000 0.985 20 Q CA 1.969 57.837 55.803 0.109 0.000 0.863 20 Q CB -0.275 28.505 28.738 0.069 0.000 0.904 20 Q HN 0.805 nan 8.270 nan 0.000 0.422 21 G N -0.565 108.306 108.800 0.118 0.000 3.189 21 G HA2 0.086 4.047 3.960 0.001 0.000 0.225 21 G HA3 0.086 4.047 3.960 0.001 0.000 0.225 21 G C 0.127 175.092 174.900 0.110 0.000 1.159 21 G CA -0.187 44.972 45.100 0.099 0.000 0.763 21 G HN 0.034 nan 8.290 nan 0.000 0.549 22 S N -0.251 115.548 115.700 0.164 0.000 2.672 22 S HA 0.628 5.099 4.470 0.001 0.000 0.276 22 S C 0.764 175.408 174.600 0.072 0.000 1.207 22 S CA -0.532 57.750 58.200 0.138 0.000 1.002 22 S CB 0.890 64.206 63.200 0.194 0.000 0.998 22 S HN 0.657 nan 8.310 nan 0.000 0.542 23 R N 1.811 122.312 120.500 0.002 0.000 2.449 23 R HA 0.345 4.686 4.340 0.001 0.000 0.296 23 R C -2.818 173.316 176.300 -0.276 0.000 1.047 23 R CA -1.261 54.789 56.100 -0.083 0.000 1.018 23 R CB -1.766 28.503 30.300 -0.051 0.000 0.962 23 R HN 0.472 nan 8.270 nan 0.000 0.428 24 P HA 0.178 nan 4.420 nan 0.000 0.264 24 P C 1.051 177.939 177.300 -0.686 0.000 1.183 24 P CA 1.575 64.017 63.100 -1.095 0.000 0.763 24 P CB 1.098 32.457 31.700 -0.569 0.000 0.807 25 G N 1.663 110.018 108.800 -0.741 0.000 2.316 25 G HA2 -0.196 3.765 3.960 0.001 0.000 0.203 25 G HA3 -0.196 3.765 3.960 0.001 0.000 0.203 25 G C 0.242 175.200 174.900 0.098 0.000 0.999 25 G CA -0.296 44.744 45.100 -0.101 0.000 0.649 25 G HN 0.668 nan 8.290 nan 0.000 0.489 26 K N 1.473 121.937 120.400 0.107 0.000 2.447 26 K HA 0.211 4.532 4.320 0.001 0.000 0.281 26 K C -0.054 176.722 176.600 0.294 0.000 1.031 26 K CA -0.248 56.157 56.287 0.198 0.000 1.019 26 K CB 0.067 32.684 32.500 0.195 0.000 0.918 26 K HN 0.232 nan 8.250 nan 0.000 0.476 27 N N 1.893 120.697 118.700 0.174 0.000 2.503 27 N HA 0.137 4.878 4.740 0.001 0.000 0.267 27 N C -1.086 174.485 175.510 0.101 0.000 1.214 27 N CA -0.344 52.785 53.050 0.131 0.000 0.959 27 N CB 1.338 39.871 38.487 0.077 0.000 1.142 27 N HN 0.197 nan 8.380 nan 0.000 0.455 28 V N 1.879 121.820 119.914 0.046 0.000 2.357 28 V HA 0.213 4.334 4.120 0.001 0.000 0.284 28 V C -0.080 176.037 176.094 0.039 0.000 1.018 28 V CA -0.661 61.656 62.300 0.029 0.000 0.841 28 V CB 1.246 33.064 31.823 -0.009 0.000 0.991 28 V HN 0.529 nan 8.190 nan 0.000 0.437 29 Q N 4.978 124.811 119.800 0.055 0.000 2.509 29 Q HA 0.501 4.842 4.340 0.001 0.000 0.236 29 Q C -0.713 175.360 176.000 0.122 0.000 1.073 29 Q CA -0.021 55.839 55.803 0.094 0.000 0.867 29 Q CB 0.655 29.404 28.738 0.018 0.000 1.181 29 Q HN 0.727 nan 8.270 nan 0.000 0.526 30 L N 1.404 122.726 121.223 0.165 0.000 2.476 30 L HA 0.335 4.676 4.340 0.001 0.000 0.255 30 L C 0.914 177.897 176.870 0.188 0.000 1.218 30 L CA -0.391 54.514 54.840 0.110 0.000 0.819 30 L CB 0.405 42.486 42.059 0.036 0.000 1.119 30 L HN 0.625 nan 8.230 nan 0.000 0.485 31 T N -3.142 111.473 114.554 0.100 0.000 2.899 31 T HA 0.047 4.398 4.350 0.001 0.000 0.295 31 T C 0.878 175.626 174.700 0.079 0.000 1.033 31 T CA -0.507 61.664 62.100 0.120 0.000 1.084 31 T CB 1.278 70.173 68.868 0.044 0.000 0.979 31 T HN 0.775 nan 8.240 nan 0.000 0.532 32 E N 1.442 121.719 120.200 0.129 0.000 2.097 32 E HA -0.275 4.076 4.350 0.001 0.000 0.196 32 E C 1.612 178.159 176.600 -0.089 0.000 1.000 32 E CA 1.559 57.956 56.400 -0.005 0.000 0.804 32 E CB -0.143 29.616 29.700 0.098 0.000 0.740 32 E HN 0.670 nan 8.360 nan 0.000 0.454 33 N N 0.699 119.370 118.700 -0.049 0.000 2.166 33 N HA -0.144 4.596 4.740 0.001 0.000 0.186 33 N C 1.569 177.022 175.510 -0.096 0.000 1.019 33 N CA 1.242 54.249 53.050 -0.072 0.000 0.856 33 N CB -0.209 38.249 38.487 -0.048 0.000 0.993 33 N HN 0.333 nan 8.380 nan 0.000 0.426 34 E N 0.450 120.601 120.200 -0.083 0.000 2.058 34 E HA -0.110 4.241 4.350 0.001 0.000 0.194 34 E C 1.971 178.487 176.600 -0.140 0.000 0.997 34 E CA 0.870 57.212 56.400 -0.097 0.000 0.801 34 E CB -0.097 29.562 29.700 -0.070 0.000 0.746 34 E HN 0.356 nan 8.360 nan 0.000 0.450 35 I N 0.594 121.057 120.570 -0.179 0.000 2.252 35 I HA -0.258 3.913 4.170 0.001 0.000 0.245 35 I C 2.453 178.371 176.117 -0.332 0.000 1.102 35 I CA 1.040 62.188 61.300 -0.253 0.000 1.385 35 I CB -0.271 37.529 38.000 -0.333 0.000 1.064 35 I HN 0.028 nan 8.210 nan 0.000 0.414 36 R N 0.819 121.142 120.500 -0.295 0.000 2.091 36 R HA -0.135 4.206 4.340 0.001 0.000 0.238 36 R C 2.449 178.613 176.300 -0.225 0.000 1.136 36 R CA 1.533 57.465 56.100 -0.281 0.000 0.959 36 R CB -0.801 29.379 30.300 -0.199 0.000 0.856 36 R HN 0.473 nan 8.270 nan 0.000 0.437 37 G N 1.290 109.983 108.800 -0.178 0.000 2.446 37 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 37 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 37 G C 1.453 176.257 174.900 -0.160 0.000 1.168 37 G CA 0.549 45.560 45.100 -0.148 0.000 0.771 37 G HN 0.126 nan 8.290 nan 0.000 0.551 38 L N 0.014 121.133 121.223 -0.173 0.000 2.012 38 L HA -0.170 4.170 4.340 0.001 0.000 0.210 38 L C 3.095 179.865 176.870 -0.167 0.000 1.073 38 L CA 1.093 55.836 54.840 -0.161 0.000 0.748 38 L CB -0.671 41.307 42.059 -0.136 0.000 0.891 38 L HN 0.272 nan 8.230 nan 0.000 0.431 39 C N -0.324 118.835 119.300 -0.235 0.000 2.453 39 C HA -0.124 4.336 4.460 0.001 0.000 0.277 39 C C 2.779 177.676 174.990 -0.154 0.000 1.262 39 C CA 0.404 59.283 59.018 -0.231 0.000 1.718 39 C CB -0.745 26.739 27.740 -0.427 0.000 2.031 39 C HN 0.418 nan 8.230 nan 0.000 0.480 40 L N 0.717 121.842 121.223 -0.163 0.000 2.027 40 L HA -0.144 4.197 4.340 0.001 0.000 0.206 40 L C 2.640 179.442 176.870 -0.115 0.000 1.074 40 L CA 1.506 56.273 54.840 -0.122 0.000 0.745 40 L CB -0.647 41.342 42.059 -0.117 0.000 0.898 40 L HN 0.221 nan 8.230 nan 0.000 0.433 41 K N 0.534 120.853 120.400 -0.136 0.000 2.057 41 K HA -0.139 4.182 4.320 0.001 0.000 0.206 41 K C 2.292 178.769 176.600 -0.206 0.000 1.050 41 K CA 1.820 58.017 56.287 -0.149 0.000 0.935 41 K CB -0.329 32.081 32.500 -0.149 0.000 0.715 41 K HN 0.340 nan 8.250 nan 0.000 0.439 42 S N 0.166 115.716 115.700 -0.249 0.000 2.383 42 S HA -0.179 4.292 4.470 0.001 0.000 0.227 42 S C 2.178 176.449 174.600 -0.548 0.000 1.026 42 S CA 1.043 58.954 58.200 -0.482 0.000 0.981 42 S CB -0.439 62.518 63.200 -0.405 0.000 0.818 42 S HN 0.420 nan 8.310 nan 0.000 0.472 43 R N 1.525 121.947 120.500 -0.130 0.000 2.091 43 R HA -0.145 4.196 4.340 0.001 0.000 0.238 43 R C 2.251 178.560 176.300 0.015 0.000 1.136 43 R CA 1.873 58.026 56.100 0.088 0.000 0.959 43 R CB -0.408 29.939 30.300 0.079 0.000 0.856 43 R HN 0.629 nan 8.270 nan 0.000 0.437 44 E N 0.313 120.476 120.200 -0.062 0.000 2.070 44 E HA -0.235 4.115 4.350 0.001 0.000 0.197 44 E C 2.103 178.672 176.600 -0.052 0.000 1.004 44 E CA 1.863 58.235 56.400 -0.046 0.000 0.805 44 E CB -0.226 29.436 29.700 -0.065 0.000 0.744 44 E HN 0.448 nan 8.360 nan 0.000 0.451 45 I N 0.406 120.884 120.570 -0.153 0.000 2.142 45 I HA -0.263 3.908 4.170 0.001 0.000 0.240 45 I C 2.130 178.230 176.117 -0.029 0.000 1.078 45 I CA 1.001 62.212 61.300 -0.148 0.000 1.343 45 I CB -0.337 37.498 38.000 -0.276 0.000 1.046 45 I HN 0.018 nan 8.210 nan 0.000 0.405 46 F N 1.005 120.996 119.950 0.068 0.000 2.091 46 F HA -0.227 4.301 4.527 0.001 0.000 0.299 46 F C 2.333 178.181 175.800 0.079 0.000 1.103 46 F CA 1.404 59.459 58.000 0.091 0.000 1.228 46 F CB -1.193 37.864 39.000 0.096 0.000 0.984 46 F HN -0.014 nan 8.300 nan 0.000 0.477 47 L N -0.363 121.003 121.223 0.238 0.000 2.201 47 L HA -0.152 4.188 4.340 0.001 0.000 0.212 47 L C 2.469 179.406 176.870 0.111 0.000 1.105 47 L CA 1.353 56.282 54.840 0.150 0.000 0.775 47 L CB -0.806 41.317 42.059 0.106 0.000 0.913 47 L HN 0.250 nan 8.230 nan 0.000 0.440 48 S N -1.647 114.110 115.700 0.095 0.000 2.461 48 S HA -0.031 4.440 4.470 0.001 0.000 0.228 48 S C 0.927 175.585 174.600 0.098 0.000 1.005 48 S CA 0.037 58.281 58.200 0.075 0.000 0.942 48 S CB -0.040 63.187 63.200 0.046 0.000 0.776 48 S HN 0.419 nan 8.310 nan 0.000 0.514 49 Q N 1.586 121.471 119.800 0.140 0.000 2.215 49 Q HA 0.515 4.855 4.340 0.001 0.000 0.256 49 Q C -2.750 173.336 176.000 0.143 0.000 0.972 49 Q CA -2.613 53.288 55.803 0.163 0.000 0.889 49 Q CB 0.749 29.634 28.738 0.245 0.000 1.281 49 Q HN 0.201 nan 8.270 nan 0.000 0.456 50 P HA 0.023 nan 4.420 nan 0.000 0.272 50 P C 0.114 177.466 177.300 0.086 0.000 1.230 50 P CA 0.069 63.220 63.100 0.084 0.000 0.788 50 P CB 0.626 32.360 31.700 0.057 0.000 0.949 51 I N 1.008 121.619 120.570 0.069 0.000 2.493 51 I HA -0.087 4.084 4.170 0.001 0.000 0.254 51 I C 0.418 176.554 176.117 0.033 0.000 1.160 51 I CA 0.894 62.228 61.300 0.055 0.000 1.445 51 I CB 0.149 38.179 38.000 0.051 0.000 1.086 51 I HN 0.132 nan 8.210 nan 0.000 0.433 52 L N 2.406 123.647 121.223 0.029 0.000 2.313 52 L HA 0.414 4.755 4.340 0.001 0.000 0.273 52 L C -0.569 176.292 176.870 -0.016 0.000 1.028 52 L CA -0.434 54.409 54.840 0.005 0.000 0.871 52 L CB 0.709 42.789 42.059 0.034 0.000 1.242 52 L HN -0.057 nan 8.230 nan 0.000 0.434 53 L N 4.197 125.387 121.223 -0.055 0.000 2.456 53 L HA 0.233 4.574 4.340 0.001 0.000 0.272 53 L C 0.305 177.097 176.870 -0.129 0.000 1.189 53 L CA 0.195 54.972 54.840 -0.106 0.000 0.846 53 L CB 0.358 42.299 42.059 -0.198 0.000 1.111 53 L HN 0.562 nan 8.230 nan 0.000 0.475 54 E N 4.665 124.788 120.200 -0.128 0.000 2.149 54 E HA 0.482 4.833 4.350 0.001 0.000 0.255 54 E C -1.048 175.459 176.600 -0.155 0.000 0.888 54 E CA -0.301 56.036 56.400 -0.105 0.000 0.742 54 E CB 1.488 31.160 29.700 -0.047 0.000 1.164 54 E HN 0.419 nan 8.360 nan 0.000 0.422 55 L N 1.889 123.001 121.223 -0.186 0.000 2.313 55 L HA 0.563 4.903 4.340 0.001 0.000 0.268 55 L C -0.204 176.595 176.870 -0.118 0.000 1.010 55 L CA -1.046 53.659 54.840 -0.226 0.000 0.814 55 L CB 1.644 43.502 42.059 -0.336 0.000 1.304 55 L HN 0.356 nan 8.230 nan 0.000 0.441 56 E N 0.333 120.483 120.200 -0.084 0.000 2.266 56 E HA 0.597 4.948 4.350 0.001 0.000 0.268 56 E C -0.751 175.825 176.600 -0.041 0.000 0.879 56 E CA -0.560 55.812 56.400 -0.047 0.000 0.762 56 E CB 2.082 31.768 29.700 -0.023 0.000 1.199 56 E HN 0.631 nan 8.360 nan 0.000 0.422 57 A N 3.320 126.114 122.820 -0.044 0.000 2.448 57 A HA 0.401 4.722 4.320 0.001 0.000 0.239 57 A C -1.987 175.575 177.584 -0.037 0.000 1.080 57 A CA -0.838 51.169 52.037 -0.049 0.000 0.779 57 A CB -0.411 18.557 19.000 -0.054 0.000 1.026 57 A HN 0.439 nan 8.150 nan 0.000 0.499 58 P HA 0.525 nan 4.420 nan 0.000 0.278 58 P C -1.146 176.103 177.300 -0.086 0.000 1.238 58 P CA -0.135 62.923 63.100 -0.071 0.000 0.794 58 P CB 1.238 32.894 31.700 -0.073 0.000 0.955 59 L N 0.974 122.124 121.223 -0.122 0.000 2.556 59 L HA 0.528 4.868 4.340 0.001 0.000 0.257 59 L C -1.152 175.589 176.870 -0.215 0.000 0.955 59 L CA -0.637 54.114 54.840 -0.149 0.000 0.850 59 L CB 2.348 44.346 42.059 -0.101 0.000 1.398 59 L HN 0.269 nan 8.230 nan 0.000 0.412 60 K N 4.015 124.223 120.400 -0.320 0.000 2.307 60 K HA 0.701 5.021 4.320 0.001 0.000 0.263 60 K C -1.435 175.009 176.600 -0.259 0.000 0.973 60 K CA -0.453 55.630 56.287 -0.339 0.000 0.846 60 K CB 1.040 33.208 32.500 -0.554 0.000 1.100 60 K HN 0.621 nan 8.250 nan 0.000 0.438 61 I N 4.230 124.682 120.570 -0.195 0.000 2.354 61 I HA 0.347 4.518 4.170 0.001 0.000 0.292 61 I C -0.586 175.409 176.117 -0.202 0.000 0.989 61 I CA -0.926 60.264 61.300 -0.183 0.000 1.188 61 I CB 1.546 39.478 38.000 -0.114 0.000 1.342 61 I HN 0.576 nan 8.210 nan 0.000 0.457 62 C N 4.138 123.239 119.300 -0.331 0.000 2.561 62 C HA 0.797 5.258 4.460 0.001 0.000 0.319 62 C C 0.990 175.877 174.990 -0.171 0.000 1.198 62 C CA -0.488 58.334 59.018 -0.327 0.000 1.665 62 C CB 1.130 28.451 27.740 -0.699 0.000 2.258 62 C HN 0.970 nan 8.230 nan 0.000 0.493 63 G N 0.689 109.413 108.800 -0.127 0.000 2.695 63 G HA2 0.460 4.420 3.960 0.001 0.000 0.213 63 G HA3 0.460 4.420 3.960 0.001 0.000 0.213 63 G C -0.833 173.929 174.900 -0.231 0.000 1.406 63 G CA -0.224 44.793 45.100 -0.138 0.000 1.049 63 G HN 0.732 nan 8.290 nan 0.000 0.573 64 D N -0.354 119.753 120.400 -0.490 0.000 2.449 64 D HA 0.150 4.791 4.640 0.001 0.000 0.236 64 D C 1.068 177.031 176.300 -0.562 0.000 1.149 64 D CA -0.063 53.551 54.000 -0.642 0.000 0.878 64 D CB 1.285 41.520 40.800 -0.942 0.000 1.198 64 D HN 0.022 nan 8.370 nan 0.000 0.446 65 I N 0.508 120.844 120.570 -0.390 0.000 3.812 65 I HA -0.036 4.134 4.170 0.001 0.000 0.292 65 I C 0.459 176.547 176.117 -0.050 0.000 1.206 65 I CA 0.279 61.482 61.300 -0.162 0.000 1.370 65 I CB -0.655 37.335 38.000 -0.016 0.000 1.328 65 I HN 0.465 nan 8.210 nan 0.000 0.453 66 H N 1.844 120.850 119.070 -0.106 0.000 2.677 66 H HA -0.164 4.393 4.556 0.001 0.000 0.321 66 H C 1.538 176.900 175.328 0.056 0.000 1.171 66 H CA 0.871 56.897 56.048 -0.036 0.000 1.139 66 H CB -1.587 28.225 29.762 0.084 0.000 1.515 66 H HN 0.638 nan 8.280 nan 0.000 0.423 67 G N 0.582 109.463 108.800 0.136 0.000 2.166 67 G HA2 -0.368 3.593 3.960 0.001 0.000 0.260 67 G HA3 -0.368 3.593 3.960 0.001 0.000 0.260 67 G C 0.469 175.497 174.900 0.213 0.000 0.986 67 G CA 0.621 45.821 45.100 0.167 0.000 0.683 67 G HN 0.606 nan 8.290 nan 0.000 0.527 68 Q N -0.328 119.595 119.800 0.204 0.000 3.026 68 Q HA 0.335 4.676 4.340 0.001 0.000 0.258 68 Q C 1.127 177.264 176.000 0.229 0.000 1.388 68 Q CA -0.715 55.219 55.803 0.220 0.000 1.000 68 Q CB 0.030 28.884 28.738 0.192 0.000 1.634 68 Q HN 0.549 nan 8.270 nan 0.000 0.571 69 Y N 0.920 121.303 120.300 0.139 0.000 2.165 69 Y HA -0.318 4.232 4.550 0.001 0.000 0.286 69 Y C 0.898 176.795 175.900 -0.005 0.000 1.155 69 Y CA 1.763 59.891 58.100 0.047 0.000 1.164 69 Y CB 0.060 38.526 38.460 0.011 0.000 0.978 69 Y HN 0.480 nan 8.280 nan 0.000 0.513 70 Y N 0.159 120.450 120.300 -0.015 0.000 2.373 70 Y HA -0.172 4.379 4.550 0.001 0.000 0.293 70 Y C 2.288 178.144 175.900 -0.073 0.000 1.129 70 Y CA 1.435 59.477 58.100 -0.096 0.000 1.226 70 Y CB -0.339 38.134 38.460 0.022 0.000 1.000 70 Y HN 0.170 nan 8.280 nan 0.000 0.549 71 D N -0.309 120.150 120.400 0.097 0.000 2.149 71 D HA -0.134 4.507 4.640 0.001 0.000 0.201 71 D C 2.169 178.434 176.300 -0.058 0.000 0.972 71 D CA 0.752 54.783 54.000 0.052 0.000 0.835 71 D CB -0.292 40.556 40.800 0.081 0.000 0.966 71 D HN 0.266 nan 8.370 nan 0.000 0.476 72 L N 1.119 122.265 121.223 -0.128 0.000 2.012 72 L HA -0.137 4.204 4.340 0.001 0.000 0.210 72 L C 2.243 178.899 176.870 -0.357 0.000 1.073 72 L CA 1.374 56.052 54.840 -0.271 0.000 0.748 72 L CB -0.645 41.292 42.059 -0.203 0.000 0.891 72 L HN -0.012 nan 8.230 nan 0.000 0.431 73 L N -0.955 120.082 121.223 -0.310 0.000 2.042 73 L HA -0.216 4.125 4.340 0.001 0.000 0.210 73 L C 2.771 179.587 176.870 -0.089 0.000 1.076 73 L CA 0.966 55.715 54.840 -0.152 0.000 0.749 73 L CB -0.683 41.229 42.059 -0.246 0.000 0.893 73 L HN 0.259 nan 8.230 nan 0.000 0.432 74 R N 0.163 120.622 120.500 -0.068 0.000 2.092 74 R HA -0.056 4.285 4.340 0.001 0.000 0.231 74 R C 2.219 178.522 176.300 0.004 0.000 1.119 74 R CA 1.061 57.150 56.100 -0.019 0.000 0.970 74 R CB -0.972 29.407 30.300 0.131 0.000 0.864 74 R HN 0.372 nan 8.270 nan 0.000 0.440 75 L N -0.257 120.918 121.223 -0.080 0.000 2.012 75 L HA -0.197 4.144 4.340 0.001 0.000 0.210 75 L C 2.241 179.017 176.870 -0.156 0.000 1.073 75 L CA 1.371 56.142 54.840 -0.116 0.000 0.748 75 L CB -0.449 41.452 42.059 -0.263 0.000 0.891 75 L HN 0.031 nan 8.230 nan 0.000 0.431 76 F N 0.032 119.795 119.950 -0.311 0.000 2.146 76 F HA -0.180 4.348 4.527 0.001 0.000 0.298 76 F C 2.627 177.984 175.800 -0.738 0.000 1.096 76 F CA 1.262 58.833 58.000 -0.714 0.000 1.275 76 F CB -0.778 37.380 39.000 -1.404 0.000 1.008 76 F HN 0.174 nan 8.300 nan 0.000 0.480 77 E N -0.540 119.451 120.200 -0.348 0.000 2.070 77 E HA -0.268 4.083 4.350 0.001 0.000 0.197 77 E C 2.084 178.632 176.600 -0.087 0.000 1.004 77 E CA 1.847 58.190 56.400 -0.096 0.000 0.805 77 E CB -0.296 29.271 29.700 -0.222 0.000 0.744 77 E HN 0.423 nan 8.360 nan 0.000 0.451 78 Y N -0.640 119.693 120.300 0.054 0.000 2.365 78 Y HA 0.151 4.701 4.550 0.001 0.000 0.293 78 Y C 2.392 178.332 175.900 0.066 0.000 1.119 78 Y CA 1.039 59.175 58.100 0.061 0.000 1.203 78 Y CB -0.455 38.031 38.460 0.043 0.000 1.026 78 Y HN 0.152 nan 8.280 nan 0.000 0.549 79 G N -0.875 108.065 108.800 0.234 0.000 2.551 79 G HA2 0.340 4.301 3.960 0.001 0.000 0.216 79 G HA3 0.340 4.301 3.960 0.001 0.000 0.216 79 G C 0.409 175.435 174.900 0.210 0.000 1.137 79 G CA 0.541 45.772 45.100 0.218 0.000 0.798 79 G HN 0.581 nan 8.290 nan 0.000 0.536 80 G N -0.946 107.982 108.800 0.212 0.000 3.367 80 G HA2 -0.022 3.939 3.960 0.001 0.000 0.686 80 G HA3 -0.022 3.939 3.960 0.001 0.000 0.686 80 G C -0.497 174.537 174.900 0.224 0.000 1.146 80 G CA -0.989 44.228 45.100 0.194 0.000 0.913 80 G HN 0.211 nan 8.290 nan 0.000 0.554 81 F N 2.970 122.973 119.950 0.088 0.000 2.529 81 F HA 0.389 4.917 4.527 0.001 0.000 0.365 81 F C -1.071 174.580 175.800 -0.248 0.000 1.102 81 F CA -1.056 56.865 58.000 -0.132 0.000 1.271 81 F CB 0.827 39.749 39.000 -0.130 0.000 1.120 81 F HN 0.268 nan 8.300 nan 0.000 0.579 82 P HA -0.048 nan 4.420 nan 0.000 0.265 82 P C -2.117 174.798 177.300 -0.642 0.000 1.187 82 P CA -0.618 62.147 63.100 -0.558 0.000 0.766 82 P CB 0.103 31.198 31.700 -1.008 0.000 0.820 83 P HA 0.081 nan 4.420 nan 0.000 0.259 83 P C 0.850 178.001 177.300 -0.248 0.000 1.530 83 P CA 0.162 62.875 63.100 -0.644 0.000 1.022 83 P CB 0.081 31.318 31.700 -0.772 0.000 1.514 84 E N 0.499 120.615 120.200 -0.141 0.000 2.153 84 E HA -0.050 4.301 4.350 0.001 0.000 0.194 84 E C -0.061 176.508 176.600 -0.052 0.000 0.988 84 E CA 0.784 57.151 56.400 -0.054 0.000 0.811 84 E CB 0.131 29.838 29.700 0.011 0.000 0.746 84 E HN 0.082 nan 8.360 nan 0.000 0.466 85 S N 0.258 115.928 115.700 -0.050 0.000 2.568 85 S HA 0.383 4.853 4.470 0.001 0.000 0.293 85 S C -0.922 173.566 174.600 -0.188 0.000 1.089 85 S CA -1.036 57.061 58.200 -0.172 0.000 0.945 85 S CB 1.532 64.544 63.200 -0.314 0.000 1.077 85 S HN 0.166 nan 8.310 nan 0.000 0.485 86 N N 1.102 119.663 118.700 -0.233 0.000 2.498 86 N HA 0.434 5.175 4.740 0.001 0.000 0.287 86 N C -1.503 173.837 175.510 -0.284 0.000 1.097 86 N CA -0.013 52.981 53.050 -0.093 0.000 0.973 86 N CB 0.699 39.186 38.487 -0.001 0.000 1.153 86 N HN 0.513 nan 8.380 nan 0.000 0.472 87 Y N 0.446 120.771 120.300 0.041 0.000 2.425 87 Y HA 0.460 5.011 4.550 0.001 0.000 0.344 87 Y C -0.364 175.477 175.900 -0.100 0.000 0.969 87 Y CA -1.043 56.990 58.100 -0.112 0.000 1.052 87 Y CB 1.881 40.255 38.460 -0.144 0.000 1.215 87 Y HN 0.302 nan 8.280 nan 0.000 0.451 88 L N 4.141 125.363 121.223 -0.001 0.000 2.349 88 L HA 0.642 4.983 4.340 0.001 0.000 0.278 88 L C -1.930 174.884 176.870 -0.093 0.000 0.996 88 L CA -0.635 54.230 54.840 0.043 0.000 0.825 88 L CB 0.294 42.356 42.059 0.004 0.000 1.243 88 L HN 0.394 nan 8.230 nan 0.000 0.412 89 F N 4.796 124.760 119.950 0.023 0.000 2.425 89 F HA 0.431 4.958 4.527 0.001 0.000 0.331 89 F C 0.884 176.739 175.800 0.091 0.000 1.085 89 F CA -0.488 57.562 58.000 0.083 0.000 1.028 89 F CB 1.534 40.650 39.000 0.193 0.000 1.177 89 F HN 0.356 nan 8.300 nan 0.000 0.487 90 L N 2.562 123.891 121.223 0.177 0.000 2.653 90 L HA 0.412 4.752 4.340 0.001 0.000 0.231 90 L C 0.794 177.653 176.870 -0.018 0.000 1.153 90 L CA 0.101 54.983 54.840 0.070 0.000 0.933 90 L CB -0.859 41.219 42.059 0.032 0.000 1.175 90 L HN 0.921 nan 8.230 nan 0.000 0.473 91 G N -0.411 108.221 108.800 -0.279 0.000 2.483 91 G HA2 -0.137 3.824 3.960 0.001 0.000 0.521 91 G HA3 -0.137 3.824 3.960 0.001 0.000 0.521 91 G C -0.694 173.424 174.900 -1.304 0.000 1.278 91 G CA -0.657 43.825 45.100 -1.029 0.000 0.965 91 G HN 0.155 nan 8.290 nan 0.000 0.504 92 D N -1.563 118.013 120.400 -1.373 0.000 2.746 92 D HA -0.145 4.495 4.640 0.001 0.000 0.241 92 D C 0.770 176.422 176.300 -1.080 0.000 1.140 92 D CA 1.620 54.944 54.000 -1.125 0.000 0.707 92 D CB -1.186 39.030 40.800 -0.974 0.000 1.034 92 D HN 0.655 nan 8.370 nan 0.000 0.423 93 Y N -1.316 118.670 120.300 -0.523 0.000 2.365 93 Y HA 0.109 4.659 4.550 0.001 0.000 0.293 93 Y C 1.774 177.469 175.900 -0.342 0.000 1.119 93 Y CA 0.592 58.457 58.100 -0.392 0.000 1.203 93 Y CB -0.009 38.245 38.460 -0.343 0.000 1.026 93 Y HN 0.250 nan 8.280 nan 0.000 0.549 94 V N -3.042 116.693 119.914 -0.299 0.000 3.177 94 V HA 0.646 4.767 4.120 0.001 0.000 0.319 94 V C -0.784 175.320 176.094 0.018 0.000 1.125 94 V CA -1.312 60.841 62.300 -0.244 0.000 1.029 94 V CB 1.823 33.200 31.823 -0.743 0.000 1.119 94 V HN 0.182 nan 8.190 nan 0.000 0.452 95 D N 0.383 120.885 120.400 0.171 0.000 10.737 95 D HA -0.080 4.561 4.640 0.001 0.000 0.342 95 D C 0.787 177.211 176.300 0.207 0.000 3.138 95 D CA 0.705 54.873 54.000 0.281 0.000 2.684 95 D CB -0.187 40.829 40.800 0.361 0.000 1.221 95 D HN 1.033 nan 8.370 nan 0.000 0.944 96 R N -1.577 119.023 120.500 0.165 0.000 1.656 96 R HA -0.198 4.143 4.340 0.001 0.000 0.093 96 R C 1.132 177.483 176.300 0.086 0.000 0.929 96 R CA 2.093 58.230 56.100 0.062 0.000 1.941 96 R CB -1.856 28.371 30.300 -0.121 0.000 0.482 96 R HN 0.654 nan 8.270 nan 0.000 0.706 97 G N 0.707 109.592 108.800 0.141 0.000 2.634 97 G HA2 0.272 4.233 3.960 0.001 0.000 0.255 97 G HA3 0.272 4.233 3.960 0.001 0.000 0.255 97 G C 0.642 175.636 174.900 0.156 0.000 1.205 97 G CA -0.056 45.136 45.100 0.153 0.000 0.884 97 G HN 0.225 nan 8.290 nan 0.000 0.549 98 K N -0.764 119.727 120.400 0.152 0.000 2.400 98 K HA 0.040 4.361 4.320 0.001 0.000 0.194 98 K C 0.892 177.589 176.600 0.161 0.000 1.033 98 K CA 0.606 56.978 56.287 0.143 0.000 1.021 98 K CB 0.402 32.975 32.500 0.122 0.000 0.808 98 K HN 0.441 nan 8.250 nan 0.000 0.505 99 Q N -0.017 119.895 119.800 0.186 0.000 2.470 99 Q HA 0.213 4.554 4.340 0.001 0.000 0.389 99 Q C 0.166 176.254 176.000 0.146 0.000 0.888 99 Q CA -0.209 55.695 55.803 0.167 0.000 1.106 99 Q CB 1.366 30.232 28.738 0.212 0.000 1.368 99 Q HN 0.028 nan 8.270 nan 0.000 0.403 100 S N 0.331 116.140 115.700 0.182 0.000 2.383 100 S HA -0.138 4.333 4.470 0.001 0.000 0.229 100 S C 1.718 176.403 174.600 0.142 0.000 1.030 100 S CA 1.117 59.412 58.200 0.158 0.000 1.002 100 S CB 0.067 63.418 63.200 0.252 0.000 0.829 100 S HN 0.465 nan 8.310 nan 0.000 0.467 101 L N 0.961 122.307 121.223 0.205 0.000 1.994 101 L HA -0.168 4.173 4.340 0.001 0.000 0.208 101 L C 2.556 179.436 176.870 0.016 0.000 1.071 101 L CA 1.402 56.343 54.840 0.168 0.000 0.745 101 L CB -0.577 41.602 42.059 0.201 0.000 0.892 101 L HN 0.206 nan 8.230 nan 0.000 0.431 102 E N -0.499 119.606 120.200 -0.157 0.000 2.085 102 E HA -0.185 4.165 4.350 0.001 0.000 0.194 102 E C 2.085 178.438 176.600 -0.411 0.000 0.994 102 E CA 1.844 57.931 56.400 -0.522 0.000 0.801 102 E CB -0.376 28.584 29.700 -1.233 0.000 0.743 102 E HN 0.391 nan 8.360 nan 0.000 0.453 103 T N 0.813 115.288 114.554 -0.132 0.000 2.622 103 T HA -0.172 4.178 4.350 0.001 0.000 0.266 103 T C 1.860 176.581 174.700 0.036 0.000 1.047 103 T CA 1.259 63.438 62.100 0.131 0.000 1.159 103 T CB -0.360 68.596 68.868 0.146 0.000 0.863 103 T HN 0.063 nan 8.240 nan 0.000 0.422 104 I N 0.731 121.308 120.570 0.012 0.000 2.286 104 I HA -0.106 4.065 4.170 0.001 0.000 0.248 104 I C 2.398 178.565 176.117 0.084 0.000 1.115 104 I CA 0.693 62.012 61.300 0.032 0.000 1.392 104 I CB -0.567 37.483 38.000 0.084 0.000 1.065 104 I HN 0.319 nan 8.210 nan 0.000 0.418 105 C N -0.377 118.972 119.300 0.081 0.000 2.453 105 C HA -0.106 4.354 4.460 0.001 0.000 0.277 105 C C 2.673 177.628 174.990 -0.058 0.000 1.262 105 C CA 0.785 59.827 59.018 0.040 0.000 1.718 105 C CB -1.240 26.506 27.740 0.012 0.000 2.031 105 C HN 0.598 nan 8.230 nan 0.000 0.480 106 L N 0.701 121.890 121.223 -0.056 0.000 2.042 106 L HA -0.117 4.223 4.340 0.001 0.000 0.210 106 L C 2.301 179.065 176.870 -0.177 0.000 1.076 106 L CA 1.862 56.628 54.840 -0.122 0.000 0.749 106 L CB -0.688 41.441 42.059 0.117 0.000 0.893 106 L HN 0.314 nan 8.230 nan 0.000 0.432 107 L N -1.464 119.738 121.223 -0.036 0.000 2.046 107 L HA -0.237 4.103 4.340 0.001 0.000 0.208 107 L C 2.495 179.372 176.870 0.011 0.000 1.077 107 L CA 1.227 56.076 54.840 0.015 0.000 0.747 107 L CB -0.609 41.324 42.059 -0.210 0.000 0.896 107 L HN 0.295 nan 8.230 nan 0.000 0.432 108 L N -0.416 120.801 121.223 -0.010 0.000 2.056 108 L HA -0.177 4.163 4.340 0.001 0.000 0.207 108 L C 2.921 179.714 176.870 -0.127 0.000 1.078 108 L CA 1.071 55.910 54.840 -0.001 0.000 0.749 108 L CB -0.803 41.286 42.059 0.050 0.000 0.901 108 L HN 0.245 nan 8.230 nan 0.000 0.433 109 A N -0.488 122.208 122.820 -0.206 0.000 1.883 109 A HA -0.244 4.077 4.320 0.001 0.000 0.217 109 A C 2.062 179.446 177.584 -0.332 0.000 1.186 109 A CA 1.575 53.436 52.037 -0.293 0.000 0.624 109 A CB -0.812 17.967 19.000 -0.369 0.000 0.822 109 A HN 0.336 nan 8.150 nan 0.000 0.444 110 Y N -0.103 119.940 120.300 -0.429 0.000 2.242 110 Y HA -0.120 4.431 4.550 0.001 0.000 0.291 110 Y C 2.357 177.883 175.900 -0.623 0.000 1.137 110 Y CA 1.497 59.178 58.100 -0.699 0.000 1.181 110 Y CB -0.498 37.106 38.460 -1.427 0.000 0.989 110 Y HN 0.320 nan 8.280 nan 0.000 0.527 111 K N 0.896 121.161 120.400 -0.225 0.000 2.063 111 K HA -0.140 4.181 4.320 0.001 0.000 0.208 111 K C 1.750 178.271 176.600 -0.132 0.000 1.048 111 K CA 1.665 57.965 56.287 0.020 0.000 0.928 111 K CB -0.734 31.827 32.500 0.101 0.000 0.713 111 K HN 0.342 nan 8.250 nan 0.000 0.442 112 I N 0.040 120.491 120.570 -0.198 0.000 2.353 112 I HA -0.173 3.997 4.170 0.001 0.000 0.248 112 I C 2.179 178.143 176.117 -0.256 0.000 1.119 112 I CA 0.975 62.142 61.300 -0.221 0.000 1.417 112 I CB -0.193 37.676 38.000 -0.217 0.000 1.078 112 I HN 0.100 nan 8.210 nan 0.000 0.421 113 K N 1.005 121.197 120.400 -0.347 0.000 2.103 113 K HA -0.100 4.220 4.320 0.001 0.000 0.204 113 K C 0.005 176.139 176.600 -0.777 0.000 1.052 113 K CA 1.480 57.394 56.287 -0.622 0.000 0.945 113 K CB -0.004 32.007 32.500 -0.815 0.000 0.722 113 K HN 0.267 nan 8.250 nan 0.000 0.443 114 Y N 0.132 120.381 120.300 -0.085 0.000 2.562 114 Y HA 0.307 4.857 4.550 0.001 0.000 0.363 114 Y C -2.091 173.761 175.900 -0.081 0.000 0.991 114 Y CA -2.535 55.529 58.100 -0.061 0.000 1.121 114 Y CB 1.232 39.664 38.460 -0.046 0.000 1.159 114 Y HN 0.110 nan 8.280 nan 0.000 0.651 115 P HA -0.096 nan 4.420 nan 0.000 0.226 115 P C 0.600 177.796 177.300 -0.173 0.000 1.153 115 P CA 1.308 64.347 63.100 -0.102 0.000 0.777 115 P CB 0.669 32.321 31.700 -0.079 0.000 0.794 116 E N -0.432 119.749 120.200 -0.032 0.000 2.474 116 E HA 0.084 4.434 4.350 0.001 0.000 0.195 116 E C 0.331 177.022 176.600 0.152 0.000 1.039 116 E CA 0.220 56.685 56.400 0.109 0.000 0.881 116 E CB -0.118 29.676 29.700 0.157 0.000 0.970 116 E HN 0.382 nan 8.360 nan 0.000 0.486 117 N N -0.555 118.145 118.700 0.001 0.000 2.143 117 N HA 0.143 4.884 4.740 0.001 0.000 0.229 117 N C -1.070 174.535 175.510 0.157 0.000 1.294 117 N CA -0.080 53.053 53.050 0.140 0.000 0.883 117 N CB 1.011 39.571 38.487 0.121 0.000 1.148 117 N HN -0.081 nan 8.380 nan 0.000 0.511 118 F N 0.660 120.364 119.950 -0.410 0.000 2.605 118 F HA 0.505 5.032 4.527 0.001 0.000 0.320 118 F C -1.902 173.599 175.800 -0.500 0.000 1.159 118 F CA -0.885 57.025 58.000 -0.151 0.000 0.999 118 F CB 0.993 40.011 39.000 0.031 0.000 1.258 118 F HN -0.254 nan 8.300 nan 0.000 0.464 119 F N 5.962 125.911 119.950 -0.001 0.000 2.591 119 F HA 0.686 5.214 4.527 0.001 0.000 0.309 119 F C -1.257 174.608 175.800 0.108 0.000 1.098 119 F CA -0.880 57.198 58.000 0.130 0.000 0.937 119 F CB 2.166 41.227 39.000 0.102 0.000 1.250 119 F HN 0.165 nan 8.300 nan 0.000 0.447 120 L N 4.314 125.762 121.223 0.376 0.000 2.376 120 L HA 0.561 4.902 4.340 0.001 0.000 0.275 120 L C -0.790 176.206 176.870 0.209 0.000 0.987 120 L CA -0.538 54.475 54.840 0.290 0.000 0.828 120 L CB 1.758 43.921 42.059 0.173 0.000 1.249 120 L HN 0.503 nan 8.230 nan 0.000 0.409 121 L N 2.275 123.622 121.223 0.207 0.000 2.416 121 L HA 0.524 4.865 4.340 0.001 0.000 0.262 121 L C 0.410 177.269 176.870 -0.019 0.000 1.093 121 L CA -0.736 54.134 54.840 0.050 0.000 0.801 121 L CB 1.214 43.277 42.059 0.006 0.000 1.191 121 L HN 0.586 nan 8.230 nan 0.000 0.459 122 R N 0.063 120.492 120.500 -0.117 0.000 2.298 122 R HA 0.397 4.738 4.340 0.001 0.000 0.310 122 R C -0.105 175.988 176.300 -0.344 0.000 1.068 122 R CA -0.134 55.839 56.100 -0.213 0.000 0.957 122 R CB 1.009 31.218 30.300 -0.152 0.000 1.003 122 R HN 0.806 nan 8.270 nan 0.000 0.454 123 G N 1.615 110.051 108.800 -0.605 0.000 2.531 123 G HA2 0.009 3.969 3.960 0.001 0.000 0.313 123 G HA3 0.009 3.969 3.960 0.001 0.000 0.313 123 G C 0.549 175.051 174.900 -0.663 0.000 1.238 123 G CA -0.700 43.817 45.100 -0.972 0.000 0.994 123 G HN 0.831 nan 8.290 nan 0.000 0.493 124 N N -0.959 117.307 118.700 -0.723 0.000 2.453 124 N HA -0.139 4.602 4.740 0.001 0.000 0.183 124 N C 1.070 176.322 175.510 -0.430 0.000 1.041 124 N CA 1.035 53.701 53.050 -0.641 0.000 0.900 124 N CB -0.301 37.312 38.487 -1.456 0.000 0.961 124 N HN 0.638 nan 8.380 nan 0.000 0.443 125 H N 0.011 118.852 119.070 -0.381 0.000 2.551 125 H HA 0.136 4.693 4.556 0.001 0.000 0.266 125 H C 0.086 175.270 175.328 -0.240 0.000 0.977 125 H CA 0.316 56.253 56.048 -0.186 0.000 1.163 125 H CB 0.453 30.139 29.762 -0.127 0.000 1.381 125 H HN 0.286 nan 8.280 nan 0.000 0.581 126 E N 0.816 120.815 120.200 -0.336 0.000 2.392 126 E HA 0.146 4.496 4.350 0.001 0.000 0.307 126 E C -0.876 175.692 176.600 -0.054 0.000 1.505 126 E CA -0.047 56.060 56.400 -0.490 0.000 1.716 126 E CB -0.267 28.995 29.700 -0.731 0.000 1.450 126 E HN 0.202 nan 8.360 nan 0.000 0.484 127 C N -0.073 119.294 119.300 0.111 0.000 2.607 127 C HA 0.507 4.968 4.460 0.001 0.000 0.350 127 C C 1.681 176.839 174.990 0.281 0.000 1.101 127 C CA -0.855 58.272 59.018 0.181 0.000 1.282 127 C CB 1.176 29.007 27.740 0.150 0.000 1.825 127 C HN 0.575 nan 8.230 nan 0.000 0.460 128 A N 2.511 125.489 122.820 0.263 0.000 1.917 128 A HA -0.174 4.147 4.320 0.001 0.000 0.219 128 A C 2.213 180.066 177.584 0.449 0.000 1.182 128 A CA 2.661 54.907 52.037 0.347 0.000 0.633 128 A CB -0.618 18.451 19.000 0.115 0.000 0.819 128 A HN 1.293 nan 8.150 nan 0.000 0.448 129 S N -0.773 115.105 115.700 0.296 0.000 2.447 129 S HA -0.050 4.420 4.470 0.001 0.000 0.233 129 S C 1.638 176.385 174.600 0.245 0.000 1.006 129 S CA 1.265 59.609 58.200 0.240 0.000 0.957 129 S CB -0.334 62.967 63.200 0.169 0.000 0.773 129 S HN 0.368 nan 8.310 nan 0.000 0.507 130 I N 3.412 124.160 120.570 0.297 0.000 2.512 130 I HA 0.036 4.207 4.170 0.001 0.000 0.247 130 I C 2.092 178.454 176.117 0.408 0.000 1.094 130 I CA 1.247 62.744 61.300 0.328 0.000 1.427 130 I CB -1.657 36.454 38.000 0.186 0.000 1.149 130 I HN 0.485 nan 8.210 nan 0.000 0.438 131 N N 1.329 120.311 118.700 0.470 0.000 2.515 131 N HA -0.182 4.559 4.740 0.001 0.000 0.185 131 N C 1.659 177.517 175.510 0.579 0.000 1.109 131 N CA 0.547 53.961 53.050 0.607 0.000 0.903 131 N CB -0.463 38.436 38.487 0.687 0.000 0.969 131 N HN 0.054 nan 8.380 nan 0.000 0.450 132 R N 1.263 122.040 120.500 0.462 0.000 2.120 132 R HA 0.013 4.353 4.340 0.001 0.000 0.234 132 R C 1.727 177.953 176.300 -0.122 0.000 1.123 132 R CA 1.613 57.724 56.100 0.018 0.000 0.975 132 R CB -0.499 29.785 30.300 -0.026 0.000 0.866 132 R HN 0.673 nan 8.270 nan 0.000 0.446 133 I N -4.318 116.218 120.570 -0.057 0.000 3.790 133 I HA 0.196 4.367 4.170 0.001 0.000 0.305 133 I C 0.466 176.390 176.117 -0.321 0.000 1.253 133 I CA 0.131 61.266 61.300 -0.275 0.000 1.355 133 I CB 0.094 37.844 38.000 -0.417 0.000 1.137 133 I HN -0.127 nan 8.210 nan 0.000 0.435 134 Y N 2.164 122.582 120.300 0.197 0.000 2.524 134 Y HA 0.564 5.114 4.550 0.001 0.000 0.266 134 Y C 1.648 177.679 175.900 0.218 0.000 1.180 134 Y CA 0.111 58.342 58.100 0.217 0.000 1.244 134 Y CB 0.795 39.444 38.460 0.314 0.000 1.125 134 Y HN 0.422 nan 8.280 nan 0.000 0.524 135 G N -1.322 107.658 108.800 0.299 0.000 2.545 135 G HA2 -0.300 3.661 3.960 0.001 0.000 0.195 135 G HA3 -0.300 3.661 3.960 0.001 0.000 0.195 135 G C 0.949 176.037 174.900 0.313 0.000 1.009 135 G CA 0.096 45.353 45.100 0.261 0.000 0.703 135 G HN 0.231 nan 8.290 nan 0.000 0.479 136 F N 1.256 121.341 119.950 0.224 0.000 2.113 136 F HA 0.121 4.648 4.527 0.001 0.000 0.297 136 F C 2.247 178.151 175.800 0.173 0.000 1.103 136 F CA 1.781 59.917 58.000 0.227 0.000 1.248 136 F CB -0.648 38.555 39.000 0.338 0.000 0.999 136 F HN 0.282 nan 8.300 nan 0.000 0.475 137 Y N 1.277 121.491 120.300 -0.144 0.000 2.114 137 Y HA -0.302 4.248 4.550 0.001 0.000 0.282 137 Y C 2.313 177.996 175.900 -0.362 0.000 1.165 137 Y CA 2.287 59.987 58.100 -0.666 0.000 1.148 137 Y CB -0.700 37.186 38.460 -0.957 0.000 0.972 137 Y HN 0.074 nan 8.280 nan 0.000 0.504 138 D N 0.201 120.602 120.400 0.001 0.000 2.123 138 D HA -0.217 4.424 4.640 0.001 0.000 0.196 138 D C 2.023 178.258 176.300 -0.108 0.000 0.992 138 D CA 1.690 55.670 54.000 -0.032 0.000 0.833 138 D CB -0.368 40.474 40.800 0.069 0.000 0.954 138 D HN 0.609 nan 8.370 nan 0.000 0.455 139 E N -0.045 120.121 120.200 -0.056 0.000 2.051 139 E HA -0.162 4.189 4.350 0.001 0.000 0.192 139 E C 2.213 178.764 176.600 -0.081 0.000 0.991 139 E CA 0.987 57.372 56.400 -0.026 0.000 0.799 139 E CB 0.086 29.834 29.700 0.080 0.000 0.748 139 E HN 0.211 nan 8.360 nan 0.000 0.449 140 C N 0.717 119.879 119.300 -0.229 0.000 2.432 140 C HA -0.104 4.356 4.460 0.001 0.000 0.277 140 C C 2.634 177.541 174.990 -0.138 0.000 1.249 140 C CA 0.915 59.844 59.018 -0.150 0.000 1.725 140 C CB -0.753 26.835 27.740 -0.252 0.000 2.028 140 C HN 0.465 nan 8.230 nan 0.000 0.477 141 K N 0.760 120.950 120.400 -0.349 0.000 2.057 141 K HA -0.194 4.127 4.320 0.001 0.000 0.207 141 K C 2.389 178.889 176.600 -0.166 0.000 1.049 141 K CA 1.408 57.501 56.287 -0.324 0.000 0.931 141 K CB -0.256 31.942 32.500 -0.505 0.000 0.714 141 K HN 0.437 nan 8.250 nan 0.000 0.440 142 R N 0.317 120.736 120.500 -0.136 0.000 2.066 142 R HA -0.060 4.281 4.340 0.001 0.000 0.232 142 R C 2.087 178.314 176.300 -0.121 0.000 1.131 142 R CA 1.470 57.511 56.100 -0.097 0.000 0.955 142 R CB 0.053 30.314 30.300 -0.065 0.000 0.851 142 R HN 0.127 nan 8.270 nan 0.000 0.432 143 R N -1.957 118.465 120.500 -0.130 0.000 2.223 143 R HA 0.086 4.426 4.340 0.001 0.000 0.198 143 R C 0.460 176.343 176.300 -0.695 0.000 0.984 143 R CA 0.701 56.610 56.100 -0.318 0.000 1.018 143 R CB 0.385 30.566 30.300 -0.199 0.000 0.945 143 R HN 0.232 nan 8.270 nan 0.000 0.479 144 Y N -0.618 119.652 120.300 -0.050 0.000 2.473 144 Y HA 0.233 4.784 4.550 0.002 0.000 0.094 144 Y C -0.189 175.679 175.900 -0.054 0.000 0.933 144 Y CA -0.817 57.261 58.100 -0.036 0.000 1.798 144 Y CB 0.218 38.672 38.460 -0.010 0.000 1.118 144 Y HN -0.039 nan 8.280 nan 0.000 0.223 145 N N -1.639 117.143 118.700 0.138 0.000 3.020 145 N HA 0.228 4.969 4.740 0.001 0.000 0.248 145 N C -0.513 175.002 175.510 0.008 0.000 1.480 145 N CA -0.520 52.547 53.050 0.029 0.000 0.874 145 N CB 0.442 38.953 38.487 0.040 0.000 1.433 145 N HN 0.117 nan 8.380 nan 0.000 0.530 146 I N 0.258 120.819 120.570 -0.016 0.000 2.394 146 I HA -0.071 4.100 4.170 0.001 0.000 0.251 146 I C 1.757 177.979 176.117 0.175 0.000 1.136 146 I CA 1.204 62.523 61.300 0.032 0.000 1.425 146 I CB -1.091 36.948 38.000 0.065 0.000 1.079 146 I HN 0.641 nan 8.210 nan 0.000 0.425 147 K N 0.245 120.710 120.400 0.110 0.000 2.152 147 K HA -0.196 4.125 4.320 0.001 0.000 0.206 147 K C 2.047 178.684 176.600 0.060 0.000 1.048 147 K CA 1.035 57.374 56.287 0.086 0.000 0.933 147 K CB -0.239 32.287 32.500 0.043 0.000 0.721 147 K HN 0.133 nan 8.250 nan 0.000 0.447 148 L N -0.005 121.257 121.223 0.065 0.000 2.093 148 L HA -0.137 4.204 4.340 0.001 0.000 0.208 148 L C 1.977 178.929 176.870 0.137 0.000 1.085 148 L CA 1.516 56.368 54.840 0.020 0.000 0.755 148 L CB -0.462 41.606 42.059 0.016 0.000 0.904 148 L HN 0.290 nan 8.230 nan 0.000 0.435 149 W N 0.820 122.135 121.300 0.025 0.000 2.358 149 W HA -0.220 4.440 4.660 0.001 0.000 0.303 149 W C 2.316 178.915 176.519 0.134 0.000 1.208 149 W CA 2.046 59.434 57.345 0.071 0.000 1.274 149 W CB -0.081 29.358 29.460 -0.034 0.000 1.138 149 W HN 0.033 nan 8.180 nan 0.000 0.515 150 K N -0.766 119.636 120.400 0.002 0.000 2.097 150 K HA -0.135 4.186 4.320 0.001 0.000 0.206 150 K C 1.928 178.407 176.600 -0.202 0.000 1.049 150 K CA 1.953 58.127 56.287 -0.188 0.000 0.933 150 K CB -0.674 31.819 32.500 -0.011 0.000 0.717 150 K HN 0.086 nan 8.250 nan 0.000 0.442 151 T N 1.026 115.481 114.554 -0.166 0.000 2.746 151 T HA -0.102 4.249 4.350 0.001 0.000 0.267 151 T C 1.537 176.031 174.700 -0.344 0.000 1.039 151 T CA 1.183 63.136 62.100 -0.245 0.000 1.142 151 T CB -0.286 68.406 68.868 -0.294 0.000 0.866 151 T HN 0.063 nan 8.240 nan 0.000 0.444 152 F N 1.528 121.280 119.950 -0.331 0.000 2.126 152 F HA -0.138 4.389 4.527 0.001 0.000 0.299 152 F C 2.977 178.308 175.800 -0.782 0.000 1.096 152 F CA 1.528 59.179 58.000 -0.582 0.000 1.255 152 F CB -1.127 37.635 39.000 -0.398 0.000 0.997 152 F HN 0.192 nan 8.300 nan 0.000 0.479 153 T N -1.472 112.855 114.554 -0.379 0.000 2.788 153 T HA -0.185 4.165 4.350 0.001 0.000 0.268 153 T C 1.746 176.364 174.700 -0.137 0.000 1.044 153 T CA 1.868 63.810 62.100 -0.263 0.000 1.139 153 T CB -0.420 68.240 68.868 -0.346 0.000 0.867 153 T HN 0.119 nan 8.240 nan 0.000 0.454 154 D N 0.358 120.666 120.400 -0.154 0.000 2.123 154 D HA -0.087 4.554 4.640 0.001 0.000 0.196 154 D C 2.355 178.639 176.300 -0.027 0.000 0.992 154 D CA 1.260 55.213 54.000 -0.078 0.000 0.833 154 D CB -0.924 39.823 40.800 -0.089 0.000 0.954 154 D HN 0.517 nan 8.370 nan 0.000 0.455 155 C N 0.227 119.483 119.300 -0.074 0.000 2.462 155 C HA -0.145 4.315 4.460 0.001 0.000 0.278 155 C C 2.634 177.745 174.990 0.202 0.000 1.253 155 C CA 0.221 59.272 59.018 0.055 0.000 1.713 155 C CB -1.437 26.288 27.740 -0.025 0.000 2.049 155 C HN 0.146 nan 8.230 nan 0.000 0.477 156 F N 2.009 122.023 119.950 0.107 0.000 2.161 156 F HA -0.067 4.461 4.527 0.001 0.000 0.300 156 F C 2.175 177.969 175.800 -0.010 0.000 1.089 156 F CA 1.435 59.457 58.000 0.037 0.000 1.282 156 F CB -1.548 37.485 39.000 0.055 0.000 1.010 156 F HN 0.315 nan 8.300 nan 0.000 0.485 157 N N -0.940 117.874 118.700 0.191 0.000 2.519 157 N HA -0.124 4.617 4.740 0.001 0.000 0.186 157 N C 1.348 176.906 175.510 0.081 0.000 1.062 157 N CA 0.810 53.925 53.050 0.108 0.000 0.910 157 N CB -0.469 38.061 38.487 0.071 0.000 0.958 157 N HN 0.231 nan 8.380 nan 0.000 0.445 158 C N -0.141 119.214 119.300 0.093 0.000 3.038 158 C HA 0.353 4.814 4.460 0.001 0.000 0.279 158 C C 0.936 175.912 174.990 -0.023 0.000 1.276 158 C CA -0.941 58.133 59.018 0.094 0.000 1.697 158 C CB -0.840 27.017 27.740 0.195 0.000 2.032 158 C HN 0.255 nan 8.230 nan 0.000 0.636 159 L N 3.572 124.684 121.223 -0.185 0.000 2.483 159 L HA 0.187 4.528 4.340 0.001 0.000 0.276 159 L C -1.701 175.059 176.870 -0.184 0.000 1.213 159 L CA -0.839 53.733 54.840 -0.445 0.000 0.843 159 L CB 0.306 42.157 42.059 -0.347 0.000 1.107 159 L HN 0.015 nan 8.230 nan 0.000 0.487 160 P HA 0.040 nan 4.420 nan 0.000 0.272 160 P C 0.333 177.606 177.300 -0.046 0.000 1.240 160 P CA -0.050 63.035 63.100 -0.026 0.000 0.791 160 P CB 0.825 32.550 31.700 0.041 0.000 0.978 161 I N -2.631 117.922 120.570 -0.028 0.000 4.139 161 I HA 0.559 4.730 4.170 0.001 0.000 0.320 161 I C 0.479 176.557 176.117 -0.066 0.000 1.290 161 I CA -0.121 61.158 61.300 -0.035 0.000 1.253 161 I CB 0.442 38.441 38.000 -0.002 0.000 1.122 161 I HN 0.226 nan 8.210 nan 0.000 0.421 162 A N 1.060 123.821 122.820 -0.098 0.000 2.609 162 A HA 0.911 5.232 4.320 0.001 0.000 0.291 162 A C -1.411 176.032 177.584 -0.236 0.000 1.096 162 A CA -0.125 51.766 52.037 -0.243 0.000 0.684 162 A CB 1.323 20.131 19.000 -0.320 0.000 1.282 162 A HN 0.435 nan 8.150 nan 0.000 0.412 163 A N 0.155 122.763 122.820 -0.353 0.000 2.515 163 A HA 0.796 5.117 4.320 0.001 0.000 0.298 163 A C -1.245 176.179 177.584 -0.268 0.000 1.059 163 A CA -0.365 51.520 52.037 -0.253 0.000 0.698 163 A CB 0.937 19.811 19.000 -0.211 0.000 1.289 163 A HN 0.859 nan 8.150 nan 0.000 0.404 164 I N 1.845 122.332 120.570 -0.139 0.000 2.389 164 I HA 0.378 4.548 4.170 0.001 0.000 0.288 164 I C -0.758 175.320 176.117 -0.064 0.000 0.999 164 I CA -0.902 60.369 61.300 -0.048 0.000 1.129 164 I CB 1.956 39.984 38.000 0.046 0.000 1.288 164 I HN 0.308 nan 8.210 nan 0.000 0.444 165 V N 5.411 125.296 119.914 -0.048 0.000 2.383 165 V HA 0.157 4.278 4.120 0.001 0.000 0.275 165 V C 0.380 176.457 176.094 -0.028 0.000 1.036 165 V CA -0.468 61.797 62.300 -0.058 0.000 0.889 165 V CB 0.905 32.690 31.823 -0.064 0.000 0.985 165 V HN 0.847 nan 8.190 nan 0.000 0.459 166 D N 3.922 124.302 120.400 -0.033 0.000 2.733 166 D HA -0.226 4.415 4.640 0.001 0.000 0.232 166 D C 0.858 177.156 176.300 -0.005 0.000 1.161 166 D CA 1.196 55.184 54.000 -0.019 0.000 0.653 166 D CB -0.477 40.311 40.800 -0.020 0.000 1.052 166 D HN 1.023 nan 8.370 nan 0.000 0.424 167 E N -2.239 117.963 120.200 0.003 0.000 3.170 167 E HA -0.301 4.050 4.350 0.001 0.000 0.284 167 E C 1.041 177.659 176.600 0.030 0.000 0.967 167 E CA 1.060 57.470 56.400 0.016 0.000 0.919 167 E CB -0.380 29.323 29.700 0.006 0.000 1.469 167 E HN 0.364 nan 8.360 nan 0.000 0.444 168 K N -0.787 119.637 120.400 0.039 0.000 2.544 168 K HA 0.314 4.634 4.320 0.001 0.000 0.213 168 K C 0.474 177.129 176.600 0.091 0.000 1.392 168 K CA 0.293 56.611 56.287 0.053 0.000 0.980 168 K CB 1.147 33.666 32.500 0.031 0.000 1.177 168 K HN 0.093 nan 8.250 nan 0.000 0.570 169 I N 1.740 122.364 120.570 0.089 0.000 2.382 169 I HA 0.261 4.432 4.170 0.001 0.000 0.285 169 I C -0.849 175.359 176.117 0.152 0.000 1.007 169 I CA -1.011 60.360 61.300 0.117 0.000 1.142 169 I CB 1.193 39.227 38.000 0.057 0.000 1.289 169 I HN -0.156 nan 8.210 nan 0.000 0.453 170 F N 7.074 127.079 119.950 0.091 0.000 2.411 170 F HA 0.474 5.002 4.527 0.001 0.000 0.355 170 F C -0.226 175.615 175.800 0.067 0.000 1.117 170 F CA -0.331 57.727 58.000 0.098 0.000 1.139 170 F CB 0.529 39.657 39.000 0.213 0.000 1.120 170 F HN 0.390 nan 8.300 nan 0.000 0.493 171 C N 5.708 124.682 119.300 -0.543 0.000 2.408 171 C HA 0.777 5.238 4.460 0.001 0.000 0.321 171 C C -0.410 174.288 174.990 -0.487 0.000 1.245 171 C CA -1.047 57.765 59.018 -0.344 0.000 1.523 171 C CB -0.333 27.285 27.740 -0.203 0.000 2.178 171 C HN 1.098 nan 8.230 nan 0.000 0.488 172 C N 1.263 120.420 119.300 -0.238 0.000 3.321 172 C HA 0.578 5.038 4.460 0.001 0.000 0.329 172 C C 1.063 176.025 174.990 -0.046 0.000 1.394 172 C CA -0.489 58.441 59.018 -0.148 0.000 1.291 172 C CB 0.580 28.260 27.740 -0.101 0.000 1.606 172 C HN 1.002 nan 8.230 nan 0.000 0.463 173 H N 0.637 119.626 119.070 -0.134 0.000 2.307 173 H HA 0.218 4.774 4.556 0.001 0.000 0.303 173 H C 1.706 176.944 175.328 -0.149 0.000 1.073 173 H CA 3.087 59.034 56.048 -0.168 0.000 1.338 173 H CB -0.191 29.410 29.762 -0.268 0.000 1.389 173 H HN 0.907 nan 8.280 nan 0.000 0.503 174 G N -1.582 107.091 108.800 -0.212 0.000 2.682 174 G HA2 0.447 4.408 3.960 0.001 0.000 0.221 174 G HA3 0.447 4.408 3.960 0.001 0.000 0.221 174 G C 0.477 175.419 174.900 0.070 0.000 1.386 174 G CA 0.408 45.372 45.100 -0.227 0.000 0.909 174 G HN 0.783 nan 8.290 nan 0.000 0.558 175 G N -1.379 107.511 108.800 0.150 0.000 2.393 175 G HA2 0.402 4.362 3.960 0.001 0.000 0.264 175 G HA3 0.402 4.362 3.960 0.001 0.000 0.264 175 G C -1.092 173.799 174.900 -0.015 0.000 1.221 175 G CA -0.741 44.473 45.100 0.189 0.000 0.912 175 G HN 0.365 nan 8.290 nan 0.000 0.483 176 L N 0.319 121.271 121.223 -0.451 0.000 2.479 176 L HA 0.661 5.002 4.340 0.001 0.000 0.249 176 L C 0.640 177.517 176.870 0.011 0.000 1.178 176 L CA -0.455 54.097 54.840 -0.481 0.000 0.811 176 L CB 1.410 42.892 42.059 -0.963 0.000 1.187 176 L HN 0.535 nan 8.230 nan 0.000 0.480 177 S N -0.319 115.367 115.700 -0.022 0.000 2.547 177 S HA 0.459 4.929 4.470 0.001 0.000 0.281 177 S C -2.045 172.226 174.600 -0.548 0.000 1.118 177 S CA -1.376 56.705 58.200 -0.199 0.000 0.947 177 S CB 1.868 65.008 63.200 -0.101 0.000 1.053 177 S HN 0.373 nan 8.310 nan 0.000 0.482 178 P HA 0.030 nan 4.420 nan 0.000 0.228 178 P C 0.094 177.084 177.300 -0.517 0.000 1.151 178 P CA 0.877 63.201 63.100 -1.294 0.000 0.770 178 P CB 0.099 30.679 31.700 -1.866 0.000 0.786 179 D N -0.780 119.408 120.400 -0.354 0.000 2.354 179 D HA 0.040 4.680 4.640 0.001 0.000 0.209 179 D C 0.628 176.887 176.300 -0.068 0.000 1.015 179 D CA 0.121 54.021 54.000 -0.167 0.000 0.867 179 D CB -0.212 40.519 40.800 -0.115 0.000 0.933 179 D HN 0.138 nan 8.370 nan 0.000 0.520 180 L N 1.778 122.973 121.223 -0.047 0.000 2.342 180 L HA 0.125 4.466 4.340 0.001 0.000 0.285 180 L C 0.875 177.822 176.870 0.128 0.000 1.095 180 L CA 0.430 55.294 54.840 0.040 0.000 0.843 180 L CB 0.753 42.832 42.059 0.032 0.000 1.201 180 L HN -0.225 nan 8.230 nan 0.000 0.445 181 Q N 1.717 121.583 119.800 0.110 0.000 2.471 181 Q HA 0.260 4.601 4.340 0.001 0.000 0.241 181 Q C 0.053 176.168 176.000 0.191 0.000 0.886 181 Q CA 0.330 56.217 55.803 0.139 0.000 0.953 181 Q CB 0.899 29.677 28.738 0.066 0.000 1.108 181 Q HN 0.658 nan 8.270 nan 0.000 0.575 182 S N -0.161 115.616 115.700 0.128 0.000 2.538 182 S HA 0.328 4.798 4.470 0.001 0.000 0.288 182 S C 0.886 175.518 174.600 0.053 0.000 1.108 182 S CA -0.468 57.802 58.200 0.116 0.000 0.971 182 S CB 0.775 64.017 63.200 0.071 0.000 1.041 182 S HN -0.018 nan 8.310 nan 0.000 0.483 183 M N 2.449 122.058 119.600 0.016 0.000 2.346 183 M HA -0.047 4.433 4.480 0.001 0.000 0.263 183 M C 1.756 178.086 176.300 0.050 0.000 1.064 183 M CA 1.217 56.532 55.300 0.023 0.000 1.083 183 M CB -1.556 31.057 32.600 0.021 0.000 1.399 183 M HN 0.855 nan 8.290 nan 0.000 0.435 184 E N 0.926 121.153 120.200 0.045 0.000 2.209 184 E HA -0.192 4.159 4.350 0.001 0.000 0.196 184 E C 1.821 178.447 176.600 0.043 0.000 0.993 184 E CA 1.466 57.891 56.400 0.042 0.000 0.819 184 E CB -0.149 29.572 29.700 0.035 0.000 0.745 184 E HN 0.590 nan 8.360 nan 0.000 0.477 185 Q N -0.462 119.366 119.800 0.046 0.000 2.170 185 Q HA -0.097 4.244 4.340 0.001 0.000 0.203 185 Q C 2.150 178.181 176.000 0.053 0.000 0.976 185 Q CA 1.498 57.328 55.803 0.044 0.000 0.858 185 Q CB -0.071 28.692 28.738 0.042 0.000 0.907 185 Q HN 0.435 nan 8.270 nan 0.000 0.433 186 I N -0.066 120.544 120.570 0.067 0.000 2.277 186 I HA -0.191 3.980 4.170 0.001 0.000 0.243 186 I C 2.226 178.379 176.117 0.061 0.000 1.094 186 I CA 0.778 62.123 61.300 0.076 0.000 1.393 186 I CB -0.196 37.871 38.000 0.111 0.000 1.078 186 I HN 0.075 nan 8.210 nan 0.000 0.417 187 R N 1.270 121.804 120.500 0.056 0.000 2.120 187 R HA -0.153 4.188 4.340 0.001 0.000 0.234 187 R C 2.244 178.571 176.300 0.043 0.000 1.123 187 R CA 1.292 57.421 56.100 0.048 0.000 0.975 187 R CB -0.412 29.914 30.300 0.044 0.000 0.866 187 R HN 0.497 nan 8.270 nan 0.000 0.446 188 R N 0.823 121.347 120.500 0.041 0.000 2.307 188 R HA 0.079 4.419 4.340 0.001 0.000 0.199 188 R C 0.450 176.772 176.300 0.037 0.000 1.000 188 R CA 0.336 56.458 56.100 0.037 0.000 1.023 188 R CB -0.281 30.038 30.300 0.032 0.000 0.908 188 R HN 0.064 nan 8.270 nan 0.000 0.473 189 I N 2.820 123.414 120.570 0.041 0.000 2.587 189 I HA -0.003 4.168 4.170 0.001 0.000 0.284 189 I C 0.431 176.574 176.117 0.042 0.000 1.134 189 I CA 0.112 61.437 61.300 0.041 0.000 1.410 189 I CB 0.719 38.746 38.000 0.045 0.000 1.392 189 I HN 0.095 nan 8.210 nan 0.000 0.545 190 M N 6.985 126.608 119.600 0.039 0.000 2.249 190 M HA 0.413 4.894 4.480 0.001 0.000 0.351 190 M C -0.063 176.263 176.300 0.043 0.000 1.180 190 M CA 0.001 55.325 55.300 0.040 0.000 1.127 190 M CB 1.105 33.726 32.600 0.035 0.000 1.546 190 M HN 0.489 nan 8.290 nan 0.000 0.461 191 R N 1.926 122.455 120.500 0.048 0.000 2.803 191 R HA 0.660 5.000 4.340 0.001 0.000 0.276 191 R C -2.166 174.164 176.300 0.051 0.000 0.978 191 R CA -1.557 54.575 56.100 0.053 0.000 0.939 191 R CB 1.002 31.341 30.300 0.064 0.000 1.179 191 R HN 0.450 nan 8.270 nan 0.000 0.472 192 P HA 0.104 nan 4.420 nan 0.000 0.274 192 P C -0.725 176.602 177.300 0.045 0.000 1.231 192 P CA -0.201 62.929 63.100 0.050 0.000 0.790 192 P CB 1.152 32.878 31.700 0.044 0.000 0.951 193 T N -0.218 114.366 114.554 0.049 0.000 2.923 193 T HA 0.281 4.632 4.350 0.001 0.000 0.311 193 T C -1.098 173.635 174.700 0.056 0.000 1.183 193 T CA -0.589 61.540 62.100 0.048 0.000 1.020 193 T CB 1.517 70.412 68.868 0.047 0.000 1.165 193 T HN 0.351 nan 8.240 nan 0.000 0.482 194 D N 1.254 121.688 120.400 0.056 0.000 2.383 194 D HA 0.383 5.024 4.640 0.001 0.000 0.248 194 D C -0.233 176.112 176.300 0.075 0.000 1.170 194 D CA -0.282 53.759 54.000 0.069 0.000 0.977 194 D CB 1.207 42.046 40.800 0.065 0.000 1.120 194 D HN 0.323 nan 8.370 nan 0.000 0.481 195 V N 4.022 123.994 119.914 0.096 0.000 2.406 195 V HA 0.281 4.401 4.120 0.001 0.000 0.272 195 V C -1.628 174.523 176.094 0.095 0.000 1.043 195 V CA -1.149 61.219 62.300 0.113 0.000 0.915 195 V CB 0.854 32.779 31.823 0.171 0.000 0.988 195 V HN 0.558 nan 8.190 nan 0.000 0.466 196 P HA 0.239 nan 4.420 nan 0.000 0.274 196 P C -0.015 177.282 177.300 -0.005 0.000 1.256 196 P CA -0.338 62.781 63.100 0.033 0.000 0.795 196 P CB 1.165 32.882 31.700 0.028 0.000 1.038 197 D N -1.355 119.020 120.400 -0.041 0.000 2.312 197 D HA -0.059 4.581 4.640 0.001 0.000 0.211 197 D C 0.893 177.106 176.300 -0.145 0.000 0.964 197 D CA 1.319 55.252 54.000 -0.113 0.000 0.877 197 D CB 0.262 41.006 40.800 -0.094 0.000 0.924 197 D HN 0.455 nan 8.370 nan 0.000 0.515 198 Q N -1.414 118.339 119.800 -0.079 0.000 2.630 198 Q HA 0.517 4.857 4.340 0.001 0.000 0.295 198 Q C -0.036 175.965 176.000 0.003 0.000 0.944 198 Q CA -0.827 54.940 55.803 -0.061 0.000 0.766 198 Q CB 1.520 30.219 28.738 -0.064 0.000 1.471 198 Q HN 0.052 nan 8.270 nan 0.000 0.416 199 G N -0.082 108.743 108.800 0.043 0.000 2.498 199 G HA2 -0.075 3.885 3.960 0.001 0.000 0.651 199 G HA3 -0.075 3.885 3.960 0.001 0.000 0.651 199 G C 0.008 174.947 174.900 0.065 0.000 1.284 199 G CA -0.193 44.937 45.100 0.050 0.000 0.950 199 G HN 0.857 nan 8.290 nan 0.000 0.511 200 L N -0.025 121.224 121.223 0.044 0.000 1.978 200 L HA -0.026 4.314 4.340 0.001 0.000 0.218 200 L C 2.719 179.636 176.870 0.079 0.000 1.075 200 L CA 3.408 58.276 54.840 0.047 0.000 0.767 200 L CB -0.787 41.293 42.059 0.035 0.000 0.890 200 L HN 1.134 nan 8.230 nan 0.000 0.434 201 L N -0.609 120.661 121.223 0.078 0.000 2.046 201 L HA -0.231 4.110 4.340 0.001 0.000 0.208 201 L C 2.718 179.670 176.870 0.137 0.000 1.077 201 L CA 2.106 57.002 54.840 0.092 0.000 0.747 201 L CB -1.242 40.863 42.059 0.076 0.000 0.896 201 L HN 0.654 nan 8.230 nan 0.000 0.432 202 C N 0.137 119.523 119.300 0.144 0.000 2.393 202 C HA -0.217 4.244 4.460 0.001 0.000 0.276 202 C C 2.533 177.701 174.990 0.296 0.000 1.215 202 C CA 1.474 60.621 59.018 0.216 0.000 1.743 202 C CB -1.135 26.644 27.740 0.065 0.000 2.044 202 C HN 0.672 nan 8.230 nan 0.000 0.464 203 D N 0.514 121.044 120.400 0.216 0.000 2.104 203 D HA -0.119 4.522 4.640 0.001 0.000 0.194 203 D C 2.116 178.552 176.300 0.227 0.000 0.994 203 D CA 1.359 55.514 54.000 0.259 0.000 0.830 203 D CB -0.642 40.288 40.800 0.218 0.000 0.959 203 D HN 0.551 nan 8.370 nan 0.000 0.452 204 L N -0.155 121.165 121.223 0.161 0.000 2.187 204 L HA -0.186 4.155 4.340 0.001 0.000 0.213 204 L C 1.873 178.789 176.870 0.078 0.000 1.100 204 L CA 0.561 55.476 54.840 0.124 0.000 0.765 204 L CB -0.085 42.042 42.059 0.114 0.000 0.904 204 L HN 0.052 nan 8.230 nan 0.000 0.437 205 L N -3.218 118.058 121.223 0.088 0.000 2.590 205 L HA 0.040 4.381 4.340 0.001 0.000 0.227 205 L C 1.216 177.892 176.870 -0.323 0.000 1.099 205 L CA 1.054 55.850 54.840 -0.074 0.000 0.872 205 L CB 0.015 42.028 42.059 -0.077 0.000 1.088 205 L HN 0.199 nan 8.230 nan 0.000 0.479 206 W N -1.771 119.462 121.300 -0.113 0.000 2.782 206 W HA 0.249 4.909 4.660 0.001 0.000 0.268 206 W C 1.410 178.026 176.519 0.161 0.000 1.043 206 W CA 0.145 57.459 57.345 -0.051 0.000 1.387 206 W CB 0.213 29.713 29.460 0.067 0.000 0.904 206 W HN -0.088 nan 8.180 nan 0.000 0.625 207 S N 1.043 116.989 115.700 0.411 0.000 2.600 207 S HA 0.309 4.779 4.470 0.001 0.000 0.265 207 S C -0.305 174.546 174.600 0.419 0.000 1.325 207 S CA -0.100 58.394 58.200 0.490 0.000 1.002 207 S CB 1.195 64.780 63.200 0.642 0.000 0.921 207 S HN -0.011 nan 8.310 nan 0.000 0.554 208 D N 1.362 121.897 120.400 0.225 0.000 2.732 208 D HA 0.500 5.141 4.640 0.001 0.000 0.229 208 D C -2.842 172.959 176.300 -0.831 0.000 1.152 208 D CA -1.300 52.616 54.000 -0.140 0.000 0.854 208 D CB 2.160 42.889 40.800 -0.118 0.000 1.590 208 D HN 0.364 nan 8.370 nan 0.000 0.468 209 P HA 0.206 nan 4.420 nan 0.000 0.277 209 P C -0.801 175.871 177.300 -1.047 0.000 1.240 209 P CA -0.178 61.858 63.100 -1.773 0.000 0.798 209 P CB 1.550 32.042 31.700 -2.014 0.000 0.979 210 D N 0.800 120.757 120.400 -0.737 0.000 2.936 210 D HA 0.054 4.695 4.640 0.001 0.000 0.238 210 D C 0.554 176.917 176.300 0.104 0.000 1.248 210 D CA -0.448 53.403 54.000 -0.248 0.000 0.903 210 D CB 2.018 42.717 40.800 -0.169 0.000 1.544 210 D HN -0.109 nan 8.370 nan 0.000 0.543 211 K N 1.694 122.217 120.400 0.205 0.000 2.283 211 K HA -0.026 4.294 4.320 0.001 0.000 0.202 211 K C 0.747 177.396 176.600 0.082 0.000 1.048 211 K CA 1.105 57.521 56.287 0.215 0.000 0.948 211 K CB -0.003 32.578 32.500 0.135 0.000 0.742 211 K HN 0.495 nan 8.250 nan 0.000 0.458 212 D N -0.658 119.770 120.400 0.048 0.000 2.379 212 D HA 0.091 4.731 4.640 0.001 0.000 0.208 212 D C 0.208 176.521 176.300 0.022 0.000 1.065 212 D CA 0.108 54.122 54.000 0.024 0.000 0.848 212 D CB 0.427 41.236 40.800 0.014 0.000 0.949 212 D HN 0.091 nan 8.370 nan 0.000 0.509 213 V N 1.185 121.114 119.914 0.024 0.000 2.567 213 V HA 0.493 4.614 4.120 0.001 0.000 0.289 213 V C -0.300 175.802 176.094 0.014 0.000 1.049 213 V CA -0.189 62.123 62.300 0.020 0.000 0.969 213 V CB 1.078 32.910 31.823 0.015 0.000 0.995 213 V HN 0.200 nan 8.190 nan 0.000 0.471 214 Q N 4.557 124.366 119.800 0.016 0.000 2.372 214 Q HA 0.657 4.998 4.340 0.001 0.000 0.259 214 Q C 0.600 176.603 176.000 0.004 0.000 0.993 214 Q CA 0.372 56.178 55.803 0.006 0.000 0.854 214 Q CB 0.876 29.622 28.738 0.013 0.000 1.231 214 Q HN 2.428 nan 8.270 nan 0.000 0.462 215 G N 0.597 109.366 108.800 -0.052 0.000 2.545 215 G HA2 -0.175 3.786 3.960 0.001 0.000 0.240 215 G HA3 -0.175 3.786 3.960 0.001 0.000 0.240 215 G C -0.526 174.218 174.900 -0.259 0.000 1.172 215 G CA -0.126 44.911 45.100 -0.104 0.000 0.949 215 G HN 1.095 nan 8.290 nan 0.000 0.574 216 W N 1.230 122.568 121.300 0.063 0.000 2.573 216 W HA 0.652 5.313 4.660 0.001 0.000 0.326 216 W C 0.573 177.167 176.519 0.126 0.000 1.049 216 W CA 0.275 57.662 57.345 0.070 0.000 1.220 216 W CB 2.103 31.498 29.460 -0.108 0.000 1.373 216 W HN 0.988 nan 8.180 nan 0.000 0.507 217 G N 0.079 109.133 108.800 0.424 0.000 2.730 217 G HA2 0.596 4.556 3.960 0.001 0.000 0.289 217 G HA3 0.596 4.556 3.960 0.001 0.000 0.289 217 G C -1.250 173.882 174.900 0.387 0.000 1.341 217 G CA -0.792 44.499 45.100 0.317 0.000 0.932 217 G HN 0.514 nan 8.290 nan 0.000 0.481 218 E N 0.068 120.406 120.200 0.230 0.000 2.354 218 E HA 0.401 4.751 4.350 0.001 0.000 0.269 218 E C -0.080 176.573 176.600 0.088 0.000 1.036 218 E CA -0.781 55.696 56.400 0.128 0.000 0.876 218 E CB 0.765 30.502 29.700 0.062 0.000 1.009 218 E HN 0.522 nan 8.360 nan 0.000 0.416 219 N N 1.528 120.248 118.700 0.033 0.000 2.455 219 N HA 0.073 4.814 4.740 0.001 0.000 0.280 219 N C -0.390 175.132 175.510 0.020 0.000 1.055 219 N CA -0.478 52.601 53.050 0.049 0.000 0.961 219 N CB 1.483 40.016 38.487 0.078 0.000 1.121 219 N HN 0.490 nan 8.380 nan 0.000 0.476 220 D N 2.614 123.030 120.400 0.027 0.000 2.311 220 D HA -0.095 4.546 4.640 0.001 0.000 0.212 220 D C 1.246 177.564 176.300 0.031 0.000 0.972 220 D CA 0.935 54.948 54.000 0.020 0.000 0.887 220 D CB 0.250 41.059 40.800 0.015 0.000 0.915 220 D HN 0.559 nan 8.370 nan 0.000 0.497 221 R N -0.614 119.920 120.500 0.055 0.000 2.235 221 R HA 0.082 4.423 4.340 0.001 0.000 0.213 221 R C 1.589 177.899 176.300 0.017 0.000 1.059 221 R CA 0.732 56.886 56.100 0.090 0.000 0.997 221 R CB 0.091 30.525 30.300 0.223 0.000 0.884 221 R HN 0.158 nan 8.270 nan 0.000 0.462 222 G N 0.183 108.961 108.800 -0.036 0.000 2.179 222 G HA2 -0.247 3.714 3.960 0.001 0.000 0.260 222 G HA3 -0.247 3.714 3.960 0.001 0.000 0.260 222 G C -0.025 174.758 174.900 -0.195 0.000 0.977 222 G CA 0.115 45.159 45.100 -0.094 0.000 0.641 222 G HN 0.168 nan 8.290 nan 0.000 0.533 223 V N -0.254 119.515 119.914 -0.242 0.000 2.760 223 V HA 0.835 4.955 4.120 0.001 0.000 0.309 223 V C 0.879 176.805 176.094 -0.280 0.000 1.077 223 V CA 0.576 62.627 62.300 -0.415 0.000 0.910 223 V CB 1.345 32.614 31.823 -0.924 0.000 1.008 223 V HN 1.736 nan 8.190 nan 0.000 0.424 224 S N 3.212 118.691 115.700 -0.369 0.000 3.521 224 S HA -0.174 4.296 4.470 0.001 0.000 0.631 224 S C -0.733 173.571 174.600 -0.493 0.000 2.557 224 S CA 1.426 59.436 58.200 -0.317 0.000 3.244 224 S CB -0.869 62.397 63.200 0.110 0.000 0.300 224 S HN 0.840 nan 8.310 nan 0.000 1.439 225 F N 0.345 120.429 119.950 0.222 0.000 2.692 225 F HA 0.626 5.154 4.527 0.001 0.000 0.320 225 F C 0.547 176.542 175.800 0.325 0.000 1.123 225 F CA 0.074 58.253 58.000 0.298 0.000 0.961 225 F CB 1.663 40.944 39.000 0.469 0.000 1.383 225 F HN 0.754 nan 8.300 nan 0.000 0.483 226 T N -0.711 114.139 114.554 0.494 0.000 2.918 226 T HA 0.816 5.167 4.350 0.001 0.000 0.286 226 T C -1.009 173.802 174.700 0.184 0.000 1.026 226 T CA -0.593 61.624 62.100 0.195 0.000 1.031 226 T CB 1.457 70.336 68.868 0.019 0.000 1.046 226 T HN 0.495 nan 8.240 nan 0.000 0.479 227 F N -0.984 118.860 119.950 -0.175 0.000 2.576 227 F HA 0.875 5.402 4.527 0.001 0.000 0.313 227 F C 0.140 175.776 175.800 -0.273 0.000 1.078 227 F CA -1.339 56.327 58.000 -0.556 0.000 0.921 227 F CB 1.047 39.397 39.000 -1.083 0.000 1.232 227 F HN 0.913 nan 8.300 nan 0.000 0.459 228 G N 0.038 108.792 108.800 -0.076 0.000 2.557 228 G HA2 0.506 4.467 3.960 0.001 0.000 0.302 228 G HA3 0.506 4.467 3.960 0.001 0.000 0.302 228 G C 0.447 175.502 174.900 0.259 0.000 1.311 228 G CA -0.648 44.522 45.100 0.116 0.000 1.030 228 G HN 1.092 nan 8.290 nan 0.000 0.509 229 A N -0.897 122.009 122.820 0.143 0.000 1.930 229 A HA 0.014 4.335 4.320 0.001 0.000 0.217 229 A C 2.067 179.662 177.584 0.019 0.000 1.175 229 A CA 2.163 54.184 52.037 -0.027 0.000 0.627 229 A CB -0.407 18.389 19.000 -0.340 0.000 0.815 229 A HN 0.615 nan 8.150 nan 0.000 0.443 230 E N 0.091 120.291 120.200 0.001 0.000 2.106 230 E HA -0.100 4.251 4.350 0.001 0.000 0.192 230 E C 1.777 178.392 176.600 0.025 0.000 0.984 230 E CA 1.361 57.763 56.400 0.002 0.000 0.806 230 E CB -0.433 29.259 29.700 -0.012 0.000 0.750 230 E HN 0.249 nan 8.360 nan 0.000 0.458 231 V N -0.208 119.706 119.914 -0.000 0.000 2.287 231 V HA -0.274 3.847 4.120 0.001 0.000 0.248 231 V C 2.392 178.524 176.094 0.064 0.000 1.053 231 V CA 1.673 63.954 62.300 -0.032 0.000 1.027 231 V CB -0.539 31.094 31.823 -0.315 0.000 0.646 231 V HN 0.188 nan 8.190 nan 0.000 0.447 232 V N 0.270 120.266 119.914 0.136 0.000 2.287 232 V HA -0.294 3.827 4.120 0.001 0.000 0.248 232 V C 2.721 178.933 176.094 0.196 0.000 1.053 232 V CA 2.171 64.587 62.300 0.193 0.000 1.027 232 V CB -1.227 30.784 31.823 0.313 0.000 0.646 232 V HN 0.573 nan 8.190 nan 0.000 0.447 233 A N -0.171 122.727 122.820 0.130 0.000 1.883 233 A HA -0.238 4.083 4.320 0.001 0.000 0.217 233 A C 2.474 180.132 177.584 0.123 0.000 1.186 233 A CA 2.404 54.502 52.037 0.101 0.000 0.624 233 A CB -0.564 18.458 19.000 0.037 0.000 0.822 233 A HN 0.433 nan 8.150 nan 0.000 0.444 234 K N -1.427 119.043 120.400 0.117 0.000 2.057 234 K HA -0.089 4.231 4.320 0.001 0.000 0.207 234 K C 1.839 178.535 176.600 0.161 0.000 1.049 234 K CA 1.386 57.745 56.287 0.120 0.000 0.931 234 K CB -1.066 31.496 32.500 0.103 0.000 0.714 234 K HN 0.671 nan 8.250 nan 0.000 0.440 235 F N 1.189 121.174 119.950 0.057 0.000 2.102 235 F HA -0.075 4.453 4.527 0.001 0.000 0.298 235 F C 1.887 177.754 175.800 0.111 0.000 1.105 235 F CA 1.508 59.558 58.000 0.084 0.000 1.239 235 F CB -0.257 38.751 39.000 0.013 0.000 0.991 235 F HN -0.033 nan 8.300 nan 0.000 0.474 236 L N -0.455 120.886 121.223 0.196 0.000 2.012 236 L HA -0.290 4.050 4.340 0.001 0.000 0.210 236 L C 2.746 179.617 176.870 0.002 0.000 1.073 236 L CA 1.875 56.768 54.840 0.088 0.000 0.748 236 L CB -1.241 40.919 42.059 0.168 0.000 0.891 236 L HN 0.330 nan 8.230 nan 0.000 0.431 237 H N 0.876 119.919 119.070 -0.046 0.000 2.353 237 H HA -0.215 4.342 4.556 0.001 0.000 0.300 237 H C 2.298 177.533 175.328 -0.155 0.000 1.090 237 H CA 1.979 57.982 56.048 -0.075 0.000 1.327 237 H CB 0.238 29.971 29.762 -0.049 0.000 1.383 237 H HN 0.233 nan 8.280 nan 0.000 0.508 238 K N -0.357 119.899 120.400 -0.239 0.000 2.057 238 K HA -0.151 4.170 4.320 0.001 0.000 0.207 238 K C 1.258 177.462 176.600 -0.659 0.000 1.049 238 K CA 1.450 57.450 56.287 -0.478 0.000 0.931 238 K CB -0.008 32.144 32.500 -0.580 0.000 0.714 238 K HN 0.483 nan 8.250 nan 0.000 0.440 239 H N -0.520 118.326 119.070 -0.373 0.000 2.549 239 H HA 0.023 4.580 4.556 0.001 0.000 0.279 239 H C -0.184 174.999 175.328 -0.241 0.000 1.018 239 H CA 0.392 56.227 56.048 -0.355 0.000 1.175 239 H CB 0.449 29.868 29.762 -0.573 0.000 1.485 239 H HN 0.318 nan 8.280 nan 0.000 0.543 240 D N 0.876 121.175 120.400 -0.168 0.000 2.723 240 D HA -0.175 4.466 4.640 0.001 0.000 0.236 240 D C -0.546 175.729 176.300 -0.043 0.000 1.138 240 D CA 0.308 54.239 54.000 -0.116 0.000 0.676 240 D CB -1.445 39.291 40.800 -0.106 0.000 1.069 240 D HN 0.351 nan 8.370 nan 0.000 0.430 241 L N -0.381 120.829 121.223 -0.022 0.000 2.358 241 L HA 0.478 4.819 4.340 0.001 0.000 0.268 241 L C 1.418 178.328 176.870 0.066 0.000 1.032 241 L CA -0.981 53.883 54.840 0.040 0.000 0.805 241 L CB 1.118 43.223 42.059 0.076 0.000 1.253 241 L HN -0.230 nan 8.230 nan 0.000 0.452 242 D N 0.261 120.715 120.400 0.090 0.000 2.422 242 D HA 0.260 4.900 4.640 0.001 0.000 0.218 242 D C -0.466 175.912 176.300 0.130 0.000 1.047 242 D CA 0.534 54.588 54.000 0.089 0.000 0.885 242 D CB 1.172 42.010 40.800 0.064 0.000 1.035 242 D HN 0.083 nan 8.370 nan 0.000 0.502 243 L N 0.543 121.868 121.223 0.169 0.000 2.505 243 L HA 0.425 4.765 4.340 0.001 0.000 0.259 243 L C -1.841 175.186 176.870 0.262 0.000 0.952 243 L CA -0.592 54.373 54.840 0.207 0.000 0.840 243 L CB 2.175 44.344 42.059 0.183 0.000 1.358 243 L HN -0.230 nan 8.230 nan 0.000 0.409 244 I N 3.596 124.338 120.570 0.287 0.000 2.359 244 I HA 0.430 4.601 4.170 0.001 0.000 0.294 244 I C -0.741 175.519 176.117 0.238 0.000 0.987 244 I CA -0.364 61.120 61.300 0.306 0.000 1.225 244 I CB 1.398 39.571 38.000 0.288 0.000 1.366 244 I HN 0.516 nan 8.210 nan 0.000 0.466 245 C N 6.038 125.445 119.300 0.179 0.000 2.319 245 C HA 0.760 5.221 4.460 0.001 0.000 0.323 245 C C 0.132 175.161 174.990 0.064 0.000 1.277 245 C CA -0.565 58.522 59.018 0.115 0.000 1.517 245 C CB 0.473 28.254 27.740 0.068 0.000 2.206 245 C HN 0.884 nan 8.230 nan 0.000 0.486 246 R N 2.687 123.218 120.500 0.052 0.000 2.810 246 R HA 0.992 5.333 4.340 0.001 0.000 0.266 246 R C -0.533 175.741 176.300 -0.043 0.000 1.061 246 R CA -0.404 55.696 56.100 -0.001 0.000 0.943 246 R CB 0.549 30.870 30.300 0.036 0.000 1.237 246 R HN 0.585 nan 8.270 nan 0.000 0.459 247 A N -1.262 121.474 122.820 -0.140 0.000 3.395 247 A HA 0.573 4.894 4.320 0.001 0.000 0.182 247 A C 0.003 177.494 177.584 -0.154 0.000 0.937 247 A CA 0.626 52.584 52.037 -0.132 0.000 1.147 247 A CB -0.554 18.366 19.000 -0.134 0.000 1.734 247 A HN 1.148 nan 8.150 nan 0.000 0.684 248 H N -1.431 117.411 119.070 -0.380 0.000 4.515 248 H HA -0.144 4.412 4.556 0.001 0.000 0.114 248 H C -0.018 175.233 175.328 -0.129 0.000 0.658 248 H CA 2.061 57.880 56.048 -0.381 0.000 1.231 248 H CB -1.085 28.315 29.762 -0.605 0.000 0.647 248 H HN 0.589 nan 8.280 nan 0.000 0.590 249 Q N 0.380 120.085 119.800 -0.157 0.000 2.356 249 Q HA 0.566 4.906 4.340 0.001 0.000 0.270 249 Q C -0.231 175.381 176.000 -0.647 0.000 1.058 249 Q CA -0.645 54.936 55.803 -0.370 0.000 0.802 249 Q CB 3.171 31.715 28.738 -0.322 0.000 1.303 249 Q HN 0.272 nan 8.270 nan 0.000 0.444 250 V N 0.191 119.438 119.914 -1.113 0.000 2.599 250 V HA 0.398 4.519 4.120 0.001 0.000 0.300 250 V C 0.080 175.696 176.094 -0.797 0.000 1.034 250 V CA -0.423 60.926 62.300 -1.584 0.000 1.115 250 V CB 0.119 30.980 31.823 -1.602 0.000 0.934 250 V HN 0.509 nan 8.190 nan 0.000 0.485 251 V N 1.054 120.605 119.914 -0.605 0.000 2.709 251 V HA 0.626 4.747 4.120 0.001 0.000 0.308 251 V C 0.796 176.722 176.094 -0.280 0.000 1.062 251 V CA -0.422 61.664 62.300 -0.356 0.000 0.901 251 V CB 1.485 33.134 31.823 -0.290 0.000 1.003 251 V HN 0.826 nan 8.190 nan 0.000 0.425 252 E N 2.421 122.486 120.200 -0.225 0.000 2.085 252 E HA -0.201 4.150 4.350 0.001 0.000 0.194 252 E C 1.281 177.793 176.600 -0.147 0.000 0.994 252 E CA 2.425 58.734 56.400 -0.152 0.000 0.801 252 E CB 0.048 29.678 29.700 -0.116 0.000 0.743 252 E HN 0.887 nan 8.360 nan 0.000 0.453 253 D N -1.803 118.454 120.400 -0.237 0.000 2.340 253 D HA 0.153 4.793 4.640 0.001 0.000 0.220 253 D C 1.127 177.323 176.300 -0.174 0.000 1.039 253 D CA 0.919 54.770 54.000 -0.248 0.000 0.866 253 D CB 0.597 41.117 40.800 -0.467 0.000 0.913 253 D HN 0.374 nan 8.370 nan 0.000 0.523 254 G N 0.169 108.877 108.800 -0.152 0.000 2.258 254 G HA2 -0.273 3.688 3.960 0.001 0.000 0.233 254 G HA3 -0.273 3.688 3.960 0.001 0.000 0.233 254 G C 0.151 175.034 174.900 -0.028 0.000 1.006 254 G CA 0.411 45.499 45.100 -0.020 0.000 0.620 254 G HN 0.431 nan 8.290 nan 0.000 0.511 255 Y N -0.221 119.902 120.300 -0.296 0.000 2.576 255 Y HA 0.871 5.421 4.550 0.001 0.000 0.346 255 Y C -0.601 175.021 175.900 -0.463 0.000 1.018 255 Y CA -1.436 56.383 58.100 -0.468 0.000 1.050 255 Y CB 1.563 39.440 38.460 -0.971 0.000 1.280 255 Y HN 0.279 nan 8.280 nan 0.000 0.474 256 E N 2.327 122.244 120.200 -0.472 0.000 2.343 256 E HA 0.386 4.736 4.350 0.001 0.000 0.286 256 E C -2.049 174.428 176.600 -0.205 0.000 0.915 256 E CA -0.610 55.541 56.400 -0.414 0.000 0.784 256 E CB 1.399 30.931 29.700 -0.280 0.000 1.251 256 E HN 0.563 nan 8.360 nan 0.000 0.407 257 F N 2.942 122.916 119.950 0.040 0.000 2.380 257 F HA 0.522 5.050 4.527 0.001 0.000 0.325 257 F C 0.016 175.920 175.800 0.172 0.000 1.136 257 F CA -0.053 58.025 58.000 0.130 0.000 1.171 257 F CB 0.701 39.777 39.000 0.126 0.000 1.230 257 F HN 0.384 nan 8.300 nan 0.000 0.554 258 F N 0.560 120.666 119.950 0.261 0.000 2.601 258 F HA 0.577 5.105 4.527 0.001 0.000 0.309 258 F C -0.232 175.642 175.800 0.123 0.000 1.089 258 F CA -0.953 57.121 58.000 0.124 0.000 0.940 258 F CB 1.658 40.696 39.000 0.064 0.000 1.273 258 F HN 0.669 nan 8.300 nan 0.000 0.450 259 A N 4.027 126.418 122.820 -0.714 0.000 2.578 259 A HA -0.156 4.165 4.320 0.001 0.000 0.298 259 A C 0.752 178.229 177.584 -0.178 0.000 1.472 259 A CA 1.521 53.264 52.037 -0.490 0.000 0.734 259 A CB -2.264 16.556 19.000 -0.300 0.000 1.091 259 A HN 1.129 nan 8.150 nan 0.000 0.426 260 K N -2.091 118.212 120.400 -0.163 0.000 3.238 260 K HA -0.297 4.024 4.320 0.001 0.000 0.187 260 K C 0.768 177.295 176.600 -0.123 0.000 0.809 260 K CA 1.974 58.189 56.287 -0.120 0.000 0.511 260 K CB -0.785 31.648 32.500 -0.112 0.000 0.762 260 K HN 0.734 nan 8.250 nan 0.000 0.754 261 R N 1.202 121.604 120.500 -0.163 0.000 2.662 261 R HA 0.165 4.506 4.340 0.001 0.000 0.396 261 R C 1.141 177.484 176.300 0.071 0.000 1.096 261 R CA -0.095 55.859 56.100 -0.243 0.000 1.081 261 R CB 0.542 30.465 30.300 -0.629 0.000 1.382 261 R HN 0.359 nan 8.270 nan 0.000 0.580 262 Q N 0.307 120.176 119.800 0.113 0.000 2.378 262 Q HA 0.089 4.430 4.340 0.001 0.000 0.205 262 Q C 0.303 176.469 176.000 0.277 0.000 0.954 262 Q CA 0.808 56.713 55.803 0.170 0.000 0.901 262 Q CB 0.565 29.381 28.738 0.130 0.000 0.981 262 Q HN 0.218 nan 8.270 nan 0.000 0.483 263 L N -0.272 121.170 121.223 0.365 0.000 2.422 263 L HA 0.624 4.964 4.340 0.001 0.000 0.264 263 L C -1.708 175.424 176.870 0.436 0.000 0.984 263 L CA -0.903 54.177 54.840 0.400 0.000 0.819 263 L CB 2.351 44.693 42.059 0.472 0.000 1.330 263 L HN -0.255 nan 8.230 nan 0.000 0.410 264 V N 3.143 123.243 119.914 0.309 0.000 2.656 264 V HA 0.600 4.720 4.120 0.001 0.000 0.307 264 V C -0.435 175.707 176.094 0.081 0.000 1.051 264 V CA -0.082 62.314 62.300 0.159 0.000 0.893 264 V CB 2.468 34.350 31.823 0.098 0.000 0.999 264 V HN 0.880 nan 8.190 nan 0.000 0.426 265 T N 8.020 122.572 114.554 -0.003 0.000 2.799 265 T HA 0.623 4.974 4.350 0.001 0.000 0.286 265 T C -0.467 174.215 174.700 -0.031 0.000 0.973 265 T CA -0.157 61.926 62.100 -0.028 0.000 1.035 265 T CB 0.777 69.596 68.868 -0.081 0.000 0.932 265 T HN 0.499 nan 8.240 nan 0.000 0.469 266 L N 3.322 124.549 121.223 0.007 0.000 2.346 266 L HA 0.708 5.049 4.340 0.001 0.000 0.274 266 L C -1.018 175.894 176.870 0.069 0.000 1.007 266 L CA -0.981 53.879 54.840 0.032 0.000 0.818 266 L CB 1.714 43.791 42.059 0.031 0.000 1.284 266 L HN 0.593 nan 8.230 nan 0.000 0.424 267 F N 0.754 120.637 119.950 -0.112 0.000 2.573 267 F HA 0.326 4.854 4.527 0.001 0.000 0.316 267 F C 0.221 175.961 175.800 -0.100 0.000 1.148 267 F CA -0.137 57.776 58.000 -0.145 0.000 0.940 267 F CB 2.139 41.008 39.000 -0.219 0.000 1.214 267 F HN 0.328 nan 8.300 nan 0.000 0.448 268 S N 3.830 119.278 115.700 -0.419 0.000 2.663 268 S HA 0.417 4.888 4.470 0.001 0.000 0.243 268 S C 0.017 174.506 174.600 -0.185 0.000 1.009 268 S CA 0.025 58.106 58.200 -0.199 0.000 0.988 268 S CB 0.559 63.671 63.200 -0.147 0.000 0.896 268 S HN 0.629 nan 8.310 nan 0.000 0.502 269 A N 3.247 125.895 122.820 -0.287 0.000 2.394 269 A HA 0.659 4.979 4.320 0.001 0.000 0.333 269 A C -2.941 174.774 177.584 0.218 0.000 1.397 269 A CA -1.826 50.196 52.037 -0.025 0.000 0.884 269 A CB 0.257 19.238 19.000 -0.032 0.000 1.147 269 A HN 0.071 nan 8.150 nan 0.000 0.505 270 P HA 0.081 nan 4.420 nan 0.000 0.269 270 P C -0.124 177.315 177.300 0.231 0.000 1.215 270 P CA 0.148 63.359 63.100 0.185 0.000 0.780 270 P CB 0.286 32.063 31.700 0.129 0.000 0.898 271 N N -0.418 118.413 118.700 0.219 0.000 2.698 271 N HA -0.258 4.482 4.740 0.001 0.000 0.258 271 N C -0.512 175.188 175.510 0.316 0.000 0.978 271 N CA 0.555 53.743 53.050 0.231 0.000 0.777 271 N CB -2.004 36.574 38.487 0.151 0.000 0.907 271 N HN 0.448 nan 8.380 nan 0.000 0.543 272 Y N 1.156 121.614 120.300 0.263 0.000 2.887 272 Y HA -0.138 4.413 4.550 0.001 0.000 0.350 272 Y C 1.575 177.661 175.900 0.310 0.000 1.294 272 Y CA 0.082 58.361 58.100 0.298 0.000 1.622 272 Y CB -0.342 38.251 38.460 0.221 0.000 1.201 272 Y HN 0.633 nan 8.280 nan 0.000 0.546 273 C N 2.983 122.258 119.300 -0.041 0.000 3.995 273 C HA -0.181 4.279 4.460 0.001 0.000 0.295 273 C C 1.502 176.458 174.990 -0.056 0.000 1.484 273 C CA 0.343 59.275 59.018 -0.143 0.000 2.047 273 C CB -2.614 24.895 27.740 -0.385 0.000 1.292 273 C HN 2.397 nan 8.230 nan 0.000 0.735 274 G N -0.478 108.341 108.800 0.032 0.000 2.166 274 G HA2 -0.306 3.655 3.960 0.001 0.000 0.260 274 G HA3 -0.306 3.655 3.960 0.001 0.000 0.260 274 G C 0.467 175.343 174.900 -0.040 0.000 0.986 274 G CA 0.959 46.068 45.100 0.015 0.000 0.683 274 G HN 0.870 nan 8.290 nan 0.000 0.527 275 E N -1.658 118.500 120.200 -0.070 0.000 2.465 275 E HA 0.342 4.692 4.350 0.001 0.000 0.209 275 E C 0.129 176.430 176.600 -0.498 0.000 0.951 275 E CA -0.070 56.148 56.400 -0.305 0.000 0.997 275 E CB 0.450 29.876 29.700 -0.457 0.000 1.025 275 E HN 0.479 nan 8.360 nan 0.000 0.500 276 F N 0.659 120.606 119.950 -0.005 0.000 2.598 276 F HA 0.204 4.731 4.527 0.001 0.000 0.327 276 F C 0.342 176.156 175.800 0.022 0.000 1.057 276 F CA -1.242 56.764 58.000 0.010 0.000 0.957 276 F CB 1.151 40.172 39.000 0.036 0.000 1.278 276 F HN -0.189 nan 8.300 nan 0.000 0.484 277 D N -0.377 120.140 120.400 0.195 0.000 2.738 277 D HA 0.036 4.677 4.640 0.001 0.000 0.246 277 D C -0.497 175.863 176.300 0.100 0.000 1.270 277 D CA -0.420 53.651 54.000 0.117 0.000 0.833 277 D CB -0.825 40.011 40.800 0.060 0.000 1.040 277 D HN 0.484 nan 8.370 nan 0.000 0.487 278 N N 0.215 118.990 118.700 0.125 0.000 2.503 278 N HA 0.270 5.010 4.740 0.001 0.000 0.267 278 N C -0.127 175.428 175.510 0.074 0.000 1.214 278 N CA -0.524 52.559 53.050 0.056 0.000 0.959 278 N CB 1.422 39.903 38.487 -0.009 0.000 1.142 278 N HN 0.086 nan 8.380 nan 0.000 0.455 279 A N 0.625 123.469 122.820 0.039 0.000 2.287 279 A HA 0.642 4.963 4.320 0.001 0.000 0.273 279 A C 0.616 178.249 177.584 0.082 0.000 1.091 279 A CA -0.200 51.870 52.037 0.054 0.000 0.817 279 A CB 0.048 19.065 19.000 0.028 0.000 1.069 279 A HN 0.816 nan 8.150 nan 0.000 0.492 280 G N -1.426 107.424 108.800 0.083 0.000 2.462 280 G HA2 0.704 4.664 3.960 0.001 0.000 0.319 280 G HA3 0.704 4.664 3.960 0.001 0.000 0.319 280 G C -0.382 174.556 174.900 0.063 0.000 1.171 280 G CA 0.133 45.281 45.100 0.080 0.000 0.920 280 G HN 1.628 nan 8.290 nan 0.000 0.499 281 A N 0.639 123.495 122.820 0.060 0.000 2.587 281 A HA 0.826 5.147 4.320 0.001 0.000 0.293 281 A C -0.382 177.234 177.584 0.053 0.000 1.087 281 A CA -0.731 51.355 52.037 0.081 0.000 0.692 281 A CB 1.697 20.784 19.000 0.145 0.000 1.291 281 A HN 1.198 nan 8.150 nan 0.000 0.407 282 M N 0.414 120.053 119.600 0.066 0.000 2.572 282 M HA 0.743 5.224 4.480 0.001 0.000 0.299 282 M C -0.975 175.359 176.300 0.057 0.000 1.205 282 M CA -0.524 54.790 55.300 0.024 0.000 0.876 282 M CB 2.121 34.702 32.600 -0.033 0.000 1.728 282 M HN 0.715 nan 8.290 nan 0.000 0.458 283 M N 2.492 122.086 119.600 -0.009 0.000 2.149 283 M HA 0.446 4.927 4.480 0.001 0.000 0.342 283 M C -1.292 174.877 176.300 -0.219 0.000 1.068 283 M CA -0.101 55.101 55.300 -0.164 0.000 0.991 283 M CB 1.676 34.194 32.600 -0.137 0.000 1.596 283 M HN 0.911 nan 8.290 nan 0.000 0.439 284 S N 3.374 118.913 115.700 -0.268 0.000 2.525 284 S HA 0.584 5.054 4.470 0.001 0.000 0.278 284 S C -0.762 173.705 174.600 -0.222 0.000 1.234 284 S CA -0.709 57.359 58.200 -0.220 0.000 1.058 284 S CB 1.301 64.389 63.200 -0.187 0.000 0.983 284 S HN 0.582 nan 8.310 nan 0.000 0.495 285 V N 4.267 124.077 119.914 -0.173 0.000 2.444 285 V HA 0.341 4.462 4.120 0.001 0.000 0.294 285 V C -0.149 175.876 176.094 -0.113 0.000 1.022 285 V CA -0.998 61.218 62.300 -0.140 0.000 0.850 285 V CB 1.604 33.359 31.823 -0.113 0.000 0.992 285 V HN 0.940 nan 8.190 nan 0.000 0.426 286 D N 2.861 123.202 120.400 -0.099 0.000 2.506 286 D HA 0.235 4.875 4.640 0.001 0.000 0.272 286 D C 0.793 177.057 176.300 -0.059 0.000 1.214 286 D CA -0.645 53.309 54.000 -0.077 0.000 1.067 286 D CB 1.010 41.767 40.800 -0.071 0.000 1.117 286 D HN 0.360 nan 8.370 nan 0.000 0.578 287 E N -1.378 118.793 120.200 -0.048 0.000 2.265 287 E HA -0.080 4.271 4.350 0.001 0.000 0.196 287 E C 1.606 178.187 176.600 -0.032 0.000 0.996 287 E CA 1.727 58.105 56.400 -0.036 0.000 0.832 287 E CB -0.351 29.332 29.700 -0.029 0.000 0.756 287 E HN 0.690 nan 8.360 nan 0.000 0.491 288 T N -1.665 112.869 114.554 -0.035 0.000 3.129 288 T HA 0.105 4.456 4.350 0.001 0.000 0.251 288 T C 0.871 175.552 174.700 -0.032 0.000 1.117 288 T CA -0.105 61.977 62.100 -0.030 0.000 1.034 288 T CB -0.353 68.498 68.868 -0.029 0.000 0.968 288 T HN 0.214 nan 8.240 nan 0.000 0.526 289 L N -0.967 120.232 121.223 -0.040 0.000 4.089 289 L HA -0.129 4.212 4.340 0.001 0.000 0.408 289 L C 0.459 177.299 176.870 -0.050 0.000 1.184 289 L CA 0.045 54.860 54.840 -0.042 0.000 0.947 289 L CB -2.185 39.858 42.059 -0.027 0.000 2.066 289 L HN 0.516 nan 8.230 nan 0.000 0.851 290 M N 0.746 120.309 119.600 -0.060 0.000 2.200 290 M HA 0.309 4.789 4.480 0.001 0.000 0.355 290 M C 0.110 176.341 176.300 -0.115 0.000 1.283 290 M CA 0.225 55.480 55.300 -0.074 0.000 1.124 290 M CB 0.854 33.413 32.600 -0.068 0.000 1.625 290 M HN 0.323 nan 8.290 nan 0.000 0.463 291 C N 3.401 122.617 119.300 -0.141 0.000 2.319 291 C HA 0.739 5.199 4.460 0.001 0.000 0.335 291 C C -0.209 174.559 174.990 -0.369 0.000 1.274 291 C CA -0.511 58.355 59.018 -0.254 0.000 1.806 291 C CB 0.741 28.348 27.740 -0.222 0.000 2.329 291 C HN 0.925 nan 8.230 nan 0.000 0.524 292 S N 1.266 116.662 115.700 -0.506 0.000 2.627 292 S HA 0.804 5.275 4.470 0.001 0.000 0.283 292 S C -1.275 172.861 174.600 -0.772 0.000 1.127 292 S CA -0.477 57.418 58.200 -0.509 0.000 0.863 292 S CB 1.112 64.167 63.200 -0.241 0.000 1.121 292 S HN 0.501 nan 8.310 nan 0.000 0.479 293 F N 1.217 121.038 119.950 -0.215 0.000 2.508 293 F HA 0.542 5.069 4.527 0.001 0.000 0.325 293 F C 0.364 176.067 175.800 -0.161 0.000 1.090 293 F CA -0.605 57.233 58.000 -0.271 0.000 0.945 293 F CB 1.586 40.236 39.000 -0.583 0.000 1.156 293 F HN 0.361 nan 8.300 nan 0.000 0.463 294 Q N 3.267 123.113 119.800 0.077 0.000 2.353 294 Q HA 0.596 4.937 4.340 0.001 0.000 0.268 294 Q C -1.204 174.828 176.000 0.053 0.000 1.045 294 Q CA -0.874 54.951 55.803 0.036 0.000 0.811 294 Q CB 2.940 31.683 28.738 0.009 0.000 1.305 294 Q HN 0.374 nan 8.270 nan 0.000 0.447 295 I N 2.480 123.065 120.570 0.026 0.000 2.441 295 I HA 0.339 4.510 4.170 0.001 0.000 0.295 295 I C -0.571 175.530 176.117 -0.026 0.000 0.994 295 I CA -0.799 60.520 61.300 0.031 0.000 1.144 295 I CB 1.484 39.513 38.000 0.048 0.000 1.314 295 I HN 0.491 nan 8.210 nan 0.000 0.445 296 L N 5.655 126.878 121.223 0.001 0.000 2.301 296 L HA 0.391 4.732 4.340 0.001 0.000 0.278 296 L C -0.031 176.851 176.870 0.019 0.000 1.022 296 L CA -0.318 54.519 54.840 -0.006 0.000 0.854 296 L CB 0.987 43.071 42.059 0.043 0.000 1.226 296 L HN 0.617 nan 8.230 nan 0.000 0.429 297 K N 5.235 125.635 120.400 -0.000 0.000 2.358 297 K HA 0.539 4.860 4.320 0.001 0.000 0.260 297 K C -2.296 174.326 176.600 0.036 0.000 0.956 297 K CA -1.460 54.840 56.287 0.021 0.000 0.834 297 K CB 1.716 34.221 32.500 0.008 0.000 1.102 297 K HN 0.245 nan 8.250 nan 0.000 0.431 298 P HA -0.040 nan 4.420 nan 0.000 0.262 298 P C -1.000 176.329 177.300 0.047 0.000 1.182 298 P CA -0.044 63.093 63.100 0.061 0.000 0.761 298 P CB 0.765 32.506 31.700 0.067 0.000 0.795 299 A N 2.649 125.500 122.820 0.051 0.000 2.466 299 A HA 0.437 4.757 4.320 0.001 0.000 0.238 299 A C 0.843 178.448 177.584 0.036 0.000 1.074 299 A CA 0.258 52.321 52.037 0.043 0.000 0.774 299 A CB -0.615 18.415 19.000 0.050 0.000 1.015 299 A HN 0.686 nan 8.150 nan 0.000 0.498 300 D N 0.000 120.417 120.400 0.029 0.000 6.856 300 D HA 0.000 4.641 4.640 0.001 0.000 0.175 300 D CA 0.000 54.014 54.000 0.024 0.000 0.868 300 D CB 0.000 40.812 40.800 0.020 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683