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 3n5u_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 0.000 176.824 176.870 -0.076 0.000 1.165 7 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 7 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 8 N N 4.855 123.512 118.700 -0.071 0.000 2.895 8 N HA 0.149 4.889 4.740 0.001 0.000 0.277 8 N C 1.052 176.508 175.510 -0.089 0.000 1.185 8 N CA 0.105 53.112 53.050 -0.071 0.000 1.106 8 N CB 0.118 38.571 38.487 -0.056 0.000 1.422 8 N HN 0.892 nan 8.380 nan 0.000 0.521 9 L N 1.421 122.579 121.223 -0.109 0.000 1.989 9 L HA -0.230 4.111 4.340 0.001 0.000 0.211 9 L C 1.011 177.794 176.870 -0.146 0.000 1.071 9 L CA 1.730 56.483 54.840 -0.145 0.000 0.749 9 L CB 0.008 41.965 42.059 -0.170 0.000 0.890 9 L HN 0.361 nan 8.230 nan 0.000 0.431 10 D N -1.250 119.079 120.400 -0.118 0.000 2.123 10 D HA -0.227 4.414 4.640 0.001 0.000 0.196 10 D C 2.293 178.540 176.300 -0.089 0.000 0.992 10 D CA 1.481 55.421 54.000 -0.101 0.000 0.833 10 D CB -0.145 40.613 40.800 -0.070 0.000 0.954 10 D HN 0.245 nan 8.370 nan 0.000 0.455 11 S N -0.357 115.298 115.700 -0.075 0.000 2.359 11 S HA -0.149 4.322 4.470 0.001 0.000 0.224 11 S C 1.971 176.529 174.600 -0.069 0.000 1.035 11 S CA 0.813 58.976 58.200 -0.061 0.000 1.018 11 S CB -0.369 62.801 63.200 -0.050 0.000 0.876 11 S HN 0.207 nan 8.310 nan 0.000 0.448 12 I N 1.349 121.867 120.570 -0.087 0.000 2.099 12 I HA -0.206 3.965 4.170 0.001 0.000 0.239 12 I C 2.284 178.331 176.117 -0.117 0.000 1.066 12 I CA 1.679 62.922 61.300 -0.096 0.000 1.324 12 I CB -0.511 37.419 38.000 -0.117 0.000 1.037 12 I HN 0.346 nan 8.210 nan 0.000 0.401 13 I N 0.808 121.276 120.570 -0.170 0.000 2.248 13 I HA -0.256 3.914 4.170 0.001 0.000 0.248 13 I C 2.656 178.702 176.117 -0.118 0.000 1.107 13 I CA 1.628 62.801 61.300 -0.212 0.000 1.373 13 I CB -1.046 36.785 38.000 -0.280 0.000 1.055 13 I HN 0.325 nan 8.210 nan 0.000 0.418 14 G N 0.671 109.419 108.800 -0.087 0.000 2.433 14 G HA2 -0.230 3.731 3.960 0.001 0.000 0.216 14 G HA3 -0.230 3.731 3.960 0.001 0.000 0.216 14 G C 1.817 176.697 174.900 -0.033 0.000 1.186 14 G CA 0.454 45.521 45.100 -0.055 0.000 0.779 14 G HN 0.283 nan 8.290 nan 0.000 0.543 15 R N -0.421 120.061 120.500 -0.029 0.000 2.152 15 R HA 0.128 4.469 4.340 0.001 0.000 0.232 15 R C 2.606 178.913 176.300 0.012 0.000 1.117 15 R CA 0.552 56.648 56.100 -0.007 0.000 0.981 15 R CB -0.287 30.008 30.300 -0.008 0.000 0.870 15 R HN 0.335 nan 8.270 nan 0.000 0.451 16 L N 0.159 121.384 121.223 0.003 0.000 2.023 16 L HA -0.151 4.189 4.340 0.001 0.000 0.205 16 L C 2.107 179.052 176.870 0.125 0.000 1.073 16 L CA 1.185 56.058 54.840 0.056 0.000 0.745 16 L CB -0.276 41.797 42.059 0.024 0.000 0.900 16 L HN 0.203 nan 8.230 nan 0.000 0.435 17 L N -0.344 120.915 121.223 0.060 0.000 2.362 17 L HA -0.164 4.176 4.340 0.001 0.000 0.219 17 L C 2.520 179.402 176.870 0.021 0.000 1.134 17 L CA 0.586 55.454 54.840 0.047 0.000 0.807 17 L CB -0.511 41.532 42.059 -0.027 0.000 0.927 17 L HN 0.387 nan 8.230 nan 0.000 0.447 18 E N 1.013 121.228 120.200 0.026 0.000 2.118 18 E HA -0.196 4.154 4.350 0.001 0.000 0.195 18 E C 1.850 178.480 176.600 0.051 0.000 0.992 18 E CA 1.855 58.270 56.400 0.025 0.000 0.804 18 E CB 0.108 29.823 29.700 0.025 0.000 0.741 18 E HN 0.455 nan 8.360 nan 0.000 0.458 19 V N -0.003 119.959 119.914 0.079 0.000 3.592 19 V HA -0.007 4.114 4.120 0.001 0.000 0.272 19 V C 1.160 177.299 176.094 0.076 0.000 1.228 19 V CA 0.398 62.769 62.300 0.118 0.000 1.173 19 V CB -1.073 30.867 31.823 0.195 0.000 0.873 19 V HN 0.146 nan 8.190 nan 0.000 0.476 20 Q N 2.376 122.190 119.800 0.024 0.000 2.317 20 Q HA 0.322 4.663 4.340 0.001 0.000 0.286 20 Q C 0.986 177.046 176.000 0.099 0.000 1.198 20 Q CA 0.906 56.717 55.803 0.013 0.000 0.973 20 Q CB -0.609 28.148 28.738 0.031 0.000 1.207 20 Q HN 1.044 nan 8.270 nan 0.000 0.416 21 G N 3.506 112.416 108.800 0.183 0.000 2.473 21 G HA2 -0.202 3.758 3.960 0.001 0.000 0.289 21 G HA3 -0.202 3.758 3.960 0.001 0.000 0.289 21 G C -0.281 174.753 174.900 0.224 0.000 1.084 21 G CA 0.200 45.442 45.100 0.237 0.000 1.215 21 G HN 0.573 nan 8.290 nan 0.000 0.527 22 S N 1.549 117.441 115.700 0.319 0.000 2.539 22 S HA 0.577 5.047 4.470 0.001 0.000 0.185 22 S C 0.141 174.838 174.600 0.161 0.000 1.181 22 S CA 0.122 58.448 58.200 0.210 0.000 1.216 22 S CB 0.857 64.178 63.200 0.202 0.000 1.476 22 S HN 1.414 nan 8.310 nan 0.000 0.395 23 R N 0.939 121.490 120.500 0.084 0.000 0.959 23 R HA -0.098 4.242 4.340 0.001 0.000 0.432 23 R C -3.509 172.636 176.300 -0.259 0.000 1.366 23 R CA -0.205 55.876 56.100 -0.032 0.000 1.194 23 R CB -0.766 29.529 30.300 -0.008 0.000 3.435 23 R HN 0.206 nan 8.270 nan 0.000 0.516 24 P HA 0.212 nan 4.420 nan 0.000 0.276 24 P C -0.042 176.989 177.300 -0.450 0.000 1.264 24 P CA 1.210 63.972 63.100 -0.563 0.000 0.769 24 P CB 1.002 32.553 31.700 -0.248 0.000 0.840 25 G N 2.261 110.686 108.800 -0.625 0.000 2.203 25 G HA2 -0.238 3.723 3.960 0.001 0.000 0.231 25 G HA3 -0.238 3.723 3.960 0.001 0.000 0.231 25 G C -0.062 174.860 174.900 0.037 0.000 1.058 25 G CA -0.526 44.506 45.100 -0.113 0.000 0.781 25 G HN 0.629 nan 8.290 nan 0.000 0.496 26 K N 0.693 121.185 120.400 0.152 0.000 2.284 26 K HA 0.259 4.579 4.320 0.001 0.000 0.287 26 K C 0.482 177.228 176.600 0.244 0.000 1.081 26 K CA -0.795 55.614 56.287 0.205 0.000 0.910 26 K CB 0.122 32.767 32.500 0.242 0.000 1.088 26 K HN 0.233 nan 8.250 nan 0.000 0.478 27 N N 1.895 120.677 118.700 0.137 0.000 2.416 27 N HA 0.029 4.770 4.740 0.001 0.000 0.246 27 N C -0.849 174.705 175.510 0.072 0.000 1.260 27 N CA 0.037 53.142 53.050 0.093 0.000 0.897 27 N CB 1.090 39.608 38.487 0.052 0.000 1.110 27 N HN 0.208 nan 8.380 nan 0.000 0.439 28 V N 1.930 121.860 119.914 0.028 0.000 2.380 28 V HA 0.142 4.263 4.120 0.001 0.000 0.286 28 V C -0.169 175.946 176.094 0.035 0.000 1.015 28 V CA -0.654 61.658 62.300 0.021 0.000 0.834 28 V CB 1.317 33.136 31.823 -0.007 0.000 1.009 28 V HN 0.532 nan 8.190 nan 0.000 0.428 29 Q N 4.517 124.344 119.800 0.045 0.000 2.465 29 Q HA 0.519 4.860 4.340 0.001 0.000 0.237 29 Q C -0.776 175.286 176.000 0.103 0.000 1.051 29 Q CA -0.272 55.577 55.803 0.075 0.000 0.874 29 Q CB 0.792 29.527 28.738 -0.006 0.000 1.207 29 Q HN 0.592 nan 8.270 nan 0.000 0.508 30 L N 1.608 122.929 121.223 0.163 0.000 2.475 30 L HA 0.392 4.732 4.340 0.001 0.000 0.250 30 L C 0.760 177.749 176.870 0.199 0.000 1.224 30 L CA 0.117 55.031 54.840 0.124 0.000 0.821 30 L CB 0.357 42.458 42.059 0.070 0.000 1.141 30 L HN 0.717 nan 8.230 nan 0.000 0.494 31 T N -2.865 111.762 114.554 0.121 0.000 2.910 31 T HA 0.200 4.550 4.350 0.001 0.000 0.293 31 T C 0.938 175.721 174.700 0.138 0.000 1.015 31 T CA -0.264 61.920 62.100 0.140 0.000 1.094 31 T CB 0.615 69.519 68.868 0.061 0.000 0.968 31 T HN 0.742 nan 8.240 nan 0.000 0.521 32 E N 2.321 122.640 120.200 0.198 0.000 2.267 32 E HA -0.278 4.073 4.350 0.001 0.000 0.197 32 E C 1.449 178.035 176.600 -0.024 0.000 0.998 32 E CA 1.529 57.967 56.400 0.063 0.000 0.830 32 E CB -0.417 29.378 29.700 0.158 0.000 0.751 32 E HN 0.815 nan 8.360 nan 0.000 0.491 33 N N 0.520 119.220 118.700 -0.000 0.000 2.216 33 N HA -0.107 4.633 4.740 0.001 0.000 0.183 33 N C 1.639 177.114 175.510 -0.058 0.000 1.017 33 N CA 1.021 54.052 53.050 -0.033 0.000 0.861 33 N CB 0.055 38.531 38.487 -0.018 0.000 0.986 33 N HN 0.256 nan 8.380 nan 0.000 0.428 34 E N 0.766 120.939 120.200 -0.045 0.000 2.077 34 E HA -0.130 4.220 4.350 0.001 0.000 0.193 34 E C 1.848 178.387 176.600 -0.102 0.000 0.989 34 E CA 0.812 57.173 56.400 -0.064 0.000 0.800 34 E CB 0.048 29.723 29.700 -0.041 0.000 0.746 34 E HN 0.377 nan 8.360 nan 0.000 0.452 35 I N 0.667 121.166 120.570 -0.119 0.000 2.226 35 I HA -0.269 3.901 4.170 0.001 0.000 0.245 35 I C 2.435 178.396 176.117 -0.261 0.000 1.100 35 I CA 1.046 62.237 61.300 -0.182 0.000 1.374 35 I CB -0.277 37.593 38.000 -0.216 0.000 1.057 35 I HN 0.044 nan 8.210 nan 0.000 0.413 36 R N 0.762 121.127 120.500 -0.226 0.000 2.105 36 R HA -0.133 4.208 4.340 0.001 0.000 0.239 36 R C 2.431 178.614 176.300 -0.194 0.000 1.135 36 R CA 1.444 57.406 56.100 -0.230 0.000 0.967 36 R CB -0.687 29.519 30.300 -0.157 0.000 0.861 36 R HN 0.477 nan 8.270 nan 0.000 0.442 37 G N 1.290 109.998 108.800 -0.154 0.000 2.459 37 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 37 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 37 G C 1.437 176.244 174.900 -0.155 0.000 1.183 37 G CA 0.536 45.556 45.100 -0.135 0.000 0.776 37 G HN 0.139 nan 8.290 nan 0.000 0.552 38 L N -0.031 121.091 121.223 -0.167 0.000 2.043 38 L HA -0.197 4.144 4.340 0.001 0.000 0.212 38 L C 3.103 179.863 176.870 -0.182 0.000 1.075 38 L CA 1.165 55.903 54.840 -0.170 0.000 0.752 38 L CB -0.612 41.356 42.059 -0.153 0.000 0.891 38 L HN 0.295 nan 8.230 nan 0.000 0.432 39 C N -0.460 118.691 119.300 -0.247 0.000 2.453 39 C HA -0.108 4.353 4.460 0.001 0.000 0.277 39 C C 2.728 177.617 174.990 -0.168 0.000 1.262 39 C CA 0.390 59.249 59.018 -0.265 0.000 1.718 39 C CB -0.686 26.778 27.740 -0.460 0.000 2.031 39 C HN 0.421 nan 8.230 nan 0.000 0.480 40 L N 0.365 121.490 121.223 -0.163 0.000 2.072 40 L HA -0.090 4.251 4.340 0.001 0.000 0.205 40 L C 2.507 179.313 176.870 -0.107 0.000 1.079 40 L CA 1.454 56.224 54.840 -0.118 0.000 0.752 40 L CB -0.693 41.300 42.059 -0.110 0.000 0.906 40 L HN 0.370 nan 8.230 nan 0.000 0.436 41 K N -0.087 120.237 120.400 -0.127 0.000 2.366 41 K HA -0.059 4.262 4.320 0.001 0.000 0.198 41 K C 2.287 178.780 176.600 -0.177 0.000 1.044 41 K CA 1.296 57.503 56.287 -0.132 0.000 0.973 41 K CB 0.064 32.486 32.500 -0.130 0.000 0.767 41 K HN 0.353 nan 8.250 nan 0.000 0.475 42 S N 0.838 116.414 115.700 -0.208 0.000 2.404 42 S HA -0.072 4.399 4.470 0.001 0.000 0.223 42 S C 2.079 176.458 174.600 -0.368 0.000 1.040 42 S CA 0.102 58.083 58.200 -0.364 0.000 0.957 42 S CB -0.085 62.915 63.200 -0.334 0.000 0.826 42 S HN 0.191 nan 8.310 nan 0.000 0.491 43 R N 1.459 121.914 120.500 -0.076 0.000 2.103 43 R HA -0.172 4.169 4.340 0.001 0.000 0.242 43 R C 2.139 178.465 176.300 0.044 0.000 1.142 43 R CA 1.945 58.110 56.100 0.107 0.000 0.960 43 R CB -0.390 29.944 30.300 0.056 0.000 0.858 43 R HN 0.639 nan 8.270 nan 0.000 0.439 44 E N 0.304 120.478 120.200 -0.043 0.000 2.033 44 E HA -0.234 4.117 4.350 0.001 0.000 0.199 44 E C 2.095 178.669 176.600 -0.043 0.000 1.011 44 E CA 1.971 58.349 56.400 -0.037 0.000 0.815 44 E CB -0.255 29.408 29.700 -0.061 0.000 0.755 44 E HN 0.413 nan 8.360 nan 0.000 0.451 45 I N 0.458 120.943 120.570 -0.141 0.000 2.194 45 I HA -0.287 3.883 4.170 0.001 0.000 0.246 45 I C 2.176 178.261 176.117 -0.052 0.000 1.093 45 I CA 1.094 62.297 61.300 -0.160 0.000 1.355 45 I CB -0.381 37.426 38.000 -0.321 0.000 1.046 45 I HN 0.048 nan 8.210 nan 0.000 0.413 46 F N 0.832 120.809 119.950 0.044 0.000 2.161 46 F HA -0.182 4.346 4.527 0.001 0.000 0.300 46 F C 2.322 178.162 175.800 0.067 0.000 1.089 46 F CA 1.283 59.325 58.000 0.070 0.000 1.282 46 F CB -0.860 38.185 39.000 0.075 0.000 1.010 46 F HN -0.018 nan 8.300 nan 0.000 0.485 47 L N -0.604 120.754 121.223 0.225 0.000 2.044 47 L HA -0.153 4.187 4.340 0.001 0.000 0.205 47 L C 2.576 179.512 176.870 0.109 0.000 1.075 47 L CA 1.523 56.449 54.840 0.143 0.000 0.747 47 L CB -1.087 41.032 42.059 0.100 0.000 0.903 47 L HN 0.206 nan 8.230 nan 0.000 0.435 48 S N -1.204 114.547 115.700 0.085 0.000 2.442 48 S HA -0.125 4.345 4.470 0.001 0.000 0.236 48 S C 0.963 175.618 174.600 0.091 0.000 1.007 48 S CA 0.469 58.710 58.200 0.068 0.000 0.965 48 S CB -0.274 62.951 63.200 0.042 0.000 0.773 48 S HN 0.425 nan 8.310 nan 0.000 0.504 49 Q N 1.837 121.715 119.800 0.129 0.000 2.227 49 Q HA 0.462 4.802 4.340 0.001 0.000 0.245 49 Q C -2.726 173.364 176.000 0.151 0.000 0.926 49 Q CA -2.591 53.310 55.803 0.162 0.000 0.895 49 Q CB 0.662 29.543 28.738 0.239 0.000 1.230 49 Q HN 0.217 nan 8.270 nan 0.000 0.450 50 P HA 0.022 nan 4.420 nan 0.000 0.271 50 P C 0.150 177.510 177.300 0.100 0.000 1.218 50 P CA 0.139 63.297 63.100 0.097 0.000 0.780 50 P CB 0.615 32.358 31.700 0.072 0.000 0.901 51 I N 1.641 122.259 120.570 0.079 0.000 2.493 51 I HA -0.108 4.063 4.170 0.001 0.000 0.254 51 I C 0.416 176.560 176.117 0.045 0.000 1.160 51 I CA 1.008 62.347 61.300 0.065 0.000 1.445 51 I CB 0.165 38.197 38.000 0.054 0.000 1.086 51 I HN 0.142 nan 8.210 nan 0.000 0.433 52 L N 2.458 123.706 121.223 0.041 0.000 2.313 52 L HA 0.424 4.764 4.340 0.001 0.000 0.273 52 L C -0.406 176.465 176.870 0.002 0.000 1.028 52 L CA -0.496 54.355 54.840 0.017 0.000 0.871 52 L CB 0.615 42.697 42.059 0.039 0.000 1.242 52 L HN -0.057 nan 8.230 nan 0.000 0.434 53 L N 3.483 124.690 121.223 -0.027 0.000 2.476 53 L HA 0.248 4.588 4.340 0.001 0.000 0.264 53 L C 0.224 177.031 176.870 -0.105 0.000 1.224 53 L CA 0.049 54.846 54.840 -0.072 0.000 0.821 53 L CB 0.307 42.279 42.059 -0.144 0.000 1.101 53 L HN 0.556 nan 8.230 nan 0.000 0.488 54 E N 2.383 122.503 120.200 -0.134 0.000 2.580 54 E HA 0.397 4.747 4.350 0.001 0.000 0.248 54 E C -1.059 175.440 176.600 -0.169 0.000 1.018 54 E CA -0.218 56.113 56.400 -0.115 0.000 0.775 54 E CB 1.311 30.980 29.700 -0.052 0.000 1.378 54 E HN 0.387 nan 8.360 nan 0.000 0.401 55 L N 0.966 122.060 121.223 -0.214 0.000 2.544 55 L HA 0.580 4.920 4.340 0.001 0.000 0.256 55 L C 0.245 177.040 176.870 -0.126 0.000 1.097 55 L CA -0.845 53.852 54.840 -0.238 0.000 0.812 55 L CB 0.825 42.691 42.059 -0.321 0.000 1.440 55 L HN 0.335 nan 8.230 nan 0.000 0.496 56 E N -0.462 119.680 120.200 -0.098 0.000 2.343 56 E HA 0.524 4.874 4.350 0.001 0.000 0.278 56 E C -1.195 175.371 176.600 -0.056 0.000 0.910 56 E CA -0.842 55.521 56.400 -0.061 0.000 0.757 56 E CB 2.213 31.890 29.700 -0.039 0.000 1.218 56 E HN 0.647 nan 8.360 nan 0.000 0.435 57 A N 2.923 125.709 122.820 -0.056 0.000 2.448 57 A HA 0.388 4.708 4.320 0.001 0.000 0.239 57 A C -2.199 175.355 177.584 -0.050 0.000 1.080 57 A CA -0.699 51.302 52.037 -0.061 0.000 0.779 57 A CB -0.442 18.520 19.000 -0.062 0.000 1.026 57 A HN 0.287 nan 8.150 nan 0.000 0.499 58 P HA 0.620 nan 4.420 nan 0.000 0.279 58 P C -0.866 176.374 177.300 -0.101 0.000 1.252 58 P CA -0.266 62.785 63.100 -0.082 0.000 0.811 58 P CB 0.784 32.435 31.700 -0.082 0.000 1.035 59 L N -2.196 118.943 121.223 -0.140 0.000 2.731 59 L HA 0.575 4.916 4.340 0.001 0.000 0.256 59 L C -1.447 175.273 176.870 -0.251 0.000 0.947 59 L CA -1.190 53.536 54.840 -0.191 0.000 0.914 59 L CB 1.715 43.698 42.059 -0.128 0.000 1.470 59 L HN 0.037 nan 8.230 nan 0.000 0.421 60 K N 3.038 123.199 120.400 -0.398 0.000 2.143 60 K HA 0.682 5.002 4.320 0.001 0.000 0.272 60 K C -0.743 175.690 176.600 -0.279 0.000 1.001 60 K CA -0.370 55.697 56.287 -0.367 0.000 0.915 60 K CB 2.276 34.473 32.500 -0.505 0.000 1.047 60 K HN 0.627 nan 8.250 nan 0.000 0.458 61 I N 1.417 121.853 120.570 -0.224 0.000 2.569 61 I HA 0.354 4.525 4.170 0.001 0.000 0.296 61 I C -0.488 175.470 176.117 -0.266 0.000 1.028 61 I CA -0.904 60.262 61.300 -0.224 0.000 1.082 61 I CB 1.905 39.818 38.000 -0.145 0.000 1.264 61 I HN 0.458 nan 8.210 nan 0.000 0.429 62 C N 3.053 122.118 119.300 -0.392 0.000 2.898 62 C HA 0.783 5.243 4.460 0.001 0.000 0.304 62 C C 0.895 175.766 174.990 -0.198 0.000 1.237 62 C CA -0.481 58.310 59.018 -0.377 0.000 1.529 62 C CB 1.251 28.549 27.740 -0.736 0.000 2.021 62 C HN 0.992 nan 8.230 nan 0.000 0.474 63 G N 0.305 109.015 108.800 -0.150 0.000 3.227 63 G HA2 0.418 4.379 3.960 0.001 0.000 0.171 63 G HA3 0.418 4.379 3.960 0.001 0.000 0.171 63 G C -0.897 173.886 174.900 -0.195 0.000 1.463 63 G CA -0.067 44.947 45.100 -0.143 0.000 1.016 63 G HN 0.721 nan 8.290 nan 0.000 0.594 64 D N 0.494 120.648 120.400 -0.409 0.000 2.389 64 D HA 0.246 4.887 4.640 0.001 0.000 0.247 64 D C 1.096 177.121 176.300 -0.458 0.000 1.128 64 D CA -0.194 53.513 54.000 -0.489 0.000 0.884 64 D CB 1.632 42.099 40.800 -0.555 0.000 1.194 64 D HN 0.027 nan 8.370 nan 0.000 0.441 65 I N 0.905 121.318 120.570 -0.262 0.000 3.616 65 I HA -0.053 4.118 4.170 0.001 0.000 0.296 65 I C 0.473 176.595 176.117 0.010 0.000 1.226 65 I CA 0.166 61.410 61.300 -0.094 0.000 1.394 65 I CB -0.565 37.448 38.000 0.022 0.000 1.171 65 I HN 0.492 nan 8.210 nan 0.000 0.442 66 H N 2.109 121.139 119.070 -0.067 0.000 2.415 66 H HA -0.193 4.363 4.556 0.001 0.000 0.323 66 H C 1.639 176.986 175.328 0.033 0.000 1.035 66 H CA 0.884 56.918 56.048 -0.023 0.000 1.098 66 H CB -1.348 28.473 29.762 0.099 0.000 1.575 66 H HN 0.645 nan 8.280 nan 0.000 0.387 67 G N 0.865 109.730 108.800 0.109 0.000 2.220 67 G HA2 -0.369 3.591 3.960 0.001 0.000 0.269 67 G HA3 -0.369 3.591 3.960 0.001 0.000 0.269 67 G C 0.455 175.470 174.900 0.192 0.000 0.977 67 G CA 0.625 45.809 45.100 0.140 0.000 0.634 67 G HN 0.592 nan 8.290 nan 0.000 0.539 68 Q N -0.013 119.900 119.800 0.188 0.000 2.513 68 Q HA 0.394 4.734 4.340 0.001 0.000 0.227 68 Q C 0.935 177.080 176.000 0.242 0.000 1.257 68 Q CA -0.575 55.353 55.803 0.207 0.000 0.915 68 Q CB 0.137 28.978 28.738 0.172 0.000 1.507 68 Q HN 0.551 nan 8.270 nan 0.000 0.543 69 Y N 1.630 122.036 120.300 0.176 0.000 2.200 69 Y HA -0.255 4.295 4.550 0.001 0.000 0.290 69 Y C 0.927 176.911 175.900 0.141 0.000 1.137 69 Y CA 1.586 59.775 58.100 0.148 0.000 1.163 69 Y CB 0.190 38.746 38.460 0.160 0.000 0.988 69 Y HN 0.528 nan 8.280 nan 0.000 0.518 70 Y N 0.377 120.706 120.300 0.048 0.000 2.421 70 Y HA -0.166 4.384 4.550 0.001 0.000 0.292 70 Y C 2.126 178.008 175.900 -0.032 0.000 1.136 70 Y CA 1.502 59.586 58.100 -0.028 0.000 1.255 70 Y CB -0.271 38.232 38.460 0.071 0.000 0.991 70 Y HN 0.193 nan 8.280 nan 0.000 0.552 71 D N -0.626 119.849 120.400 0.125 0.000 2.234 71 D HA -0.096 4.545 4.640 0.001 0.000 0.205 71 D C 2.110 178.387 176.300 -0.040 0.000 0.962 71 D CA 0.555 54.590 54.000 0.058 0.000 0.855 71 D CB -0.115 40.732 40.800 0.079 0.000 0.951 71 D HN 0.294 nan 8.370 nan 0.000 0.500 72 L N 0.717 121.889 121.223 -0.085 0.000 2.141 72 L HA -0.044 4.296 4.340 0.001 0.000 0.209 72 L C 1.998 178.717 176.870 -0.250 0.000 1.094 72 L CA 1.190 55.918 54.840 -0.187 0.000 0.763 72 L CB -0.436 41.552 42.059 -0.119 0.000 0.908 72 L HN -0.051 nan 8.230 nan 0.000 0.437 73 L N -0.687 120.402 121.223 -0.224 0.000 2.005 73 L HA -0.165 4.175 4.340 0.001 0.000 0.207 73 L C 2.785 179.646 176.870 -0.016 0.000 1.072 73 L CA 1.355 56.139 54.840 -0.092 0.000 0.744 73 L CB -0.579 41.362 42.059 -0.198 0.000 0.895 73 L HN 0.218 nan 8.230 nan 0.000 0.433 74 R N -0.003 120.502 120.500 0.008 0.000 2.139 74 R HA -0.217 4.123 4.340 0.001 0.000 0.243 74 R C 2.238 178.556 176.300 0.031 0.000 1.145 74 R CA 1.338 57.480 56.100 0.071 0.000 0.976 74 R CB -0.614 29.739 30.300 0.090 0.000 0.866 74 R HN 0.361 nan 8.270 nan 0.000 0.449 75 L N -0.061 121.099 121.223 -0.105 0.000 2.093 75 L HA -0.137 4.203 4.340 0.001 0.000 0.208 75 L C 1.772 178.512 176.870 -0.216 0.000 1.085 75 L CA 1.283 56.009 54.840 -0.190 0.000 0.755 75 L CB -0.074 41.797 42.059 -0.313 0.000 0.904 75 L HN 0.015 nan 8.230 nan 0.000 0.435 76 F N -0.075 119.712 119.950 -0.273 0.000 2.234 76 F HA -0.101 4.426 4.527 0.001 0.000 0.296 76 F C 2.497 177.929 175.800 -0.613 0.000 1.089 76 F CA 1.088 58.717 58.000 -0.620 0.000 1.343 76 F CB -0.525 37.673 39.000 -1.337 0.000 1.040 76 F HN 0.111 nan 8.300 nan 0.000 0.498 77 E N -1.367 118.721 120.200 -0.187 0.000 2.265 77 E HA -0.261 4.090 4.350 0.001 0.000 0.196 77 E C 1.673 178.381 176.600 0.179 0.000 0.996 77 E CA 1.037 57.541 56.400 0.174 0.000 0.832 77 E CB -0.105 29.748 29.700 0.254 0.000 0.756 77 E HN 0.500 nan 8.360 nan 0.000 0.491 78 Y N -1.625 118.693 120.300 0.031 0.000 2.464 78 Y HA 0.263 4.813 4.550 0.001 0.000 0.288 78 Y C 1.995 177.924 175.900 0.049 0.000 1.133 78 Y CA 1.216 59.342 58.100 0.042 0.000 1.223 78 Y CB 0.396 38.867 38.460 0.019 0.000 1.187 78 Y HN 0.030 nan 8.280 nan 0.000 0.539 79 G N -0.921 108.058 108.800 0.298 0.000 3.020 79 G HA2 0.397 4.357 3.960 0.001 0.000 0.217 79 G HA3 0.397 4.357 3.960 0.001 0.000 0.217 79 G C 0.084 175.115 174.900 0.217 0.000 1.144 79 G CA 0.297 45.539 45.100 0.238 0.000 0.760 79 G HN 0.689 nan 8.290 nan 0.000 0.548 80 G N -0.358 108.582 108.800 0.232 0.000 3.225 80 G HA2 -0.025 3.936 3.960 0.001 0.000 0.686 80 G HA3 -0.025 3.936 3.960 0.001 0.000 0.686 80 G C -0.426 174.649 174.900 0.291 0.000 1.105 80 G CA -1.034 44.212 45.100 0.243 0.000 0.831 80 G HN 0.224 nan 8.290 nan 0.000 0.578 81 F N 2.762 122.797 119.950 0.143 0.000 2.506 81 F HA 0.417 4.945 4.527 0.001 0.000 0.351 81 F C -1.052 174.653 175.800 -0.160 0.000 1.136 81 F CA -1.250 56.679 58.000 -0.118 0.000 1.298 81 F CB 0.453 39.368 39.000 -0.141 0.000 1.145 81 F HN 0.293 nan 8.300 nan 0.000 0.593 82 P HA 0.075 nan 4.420 nan 0.000 0.269 82 P C -2.240 174.833 177.300 -0.378 0.000 1.215 82 P CA -0.932 62.000 63.100 -0.280 0.000 0.780 82 P CB 0.161 31.590 31.700 -0.452 0.000 0.898 83 P HA 0.132 nan 4.420 nan 0.000 0.256 83 P C 0.653 177.838 177.300 -0.191 0.000 1.384 83 P CA 0.224 63.004 63.100 -0.533 0.000 0.879 83 P CB -0.014 31.246 31.700 -0.734 0.000 1.403 84 E N -0.337 119.807 120.200 -0.093 0.000 2.086 84 E HA -0.105 4.246 4.350 0.001 0.000 0.200 84 E C 0.202 176.789 176.600 -0.021 0.000 1.012 84 E CA 1.034 57.420 56.400 -0.023 0.000 0.812 84 E CB -0.133 29.594 29.700 0.045 0.000 0.743 84 E HN 0.220 nan 8.360 nan 0.000 0.453 85 S N 0.002 115.708 115.700 0.010 0.000 2.503 85 S HA 0.287 4.758 4.470 0.001 0.000 0.301 85 S C -0.544 173.990 174.600 -0.110 0.000 1.087 85 S CA -0.794 57.336 58.200 -0.116 0.000 1.042 85 S CB 1.578 64.614 63.200 -0.274 0.000 1.043 85 S HN 0.136 nan 8.310 nan 0.000 0.489 86 N N 0.658 119.264 118.700 -0.156 0.000 2.525 86 N HA 0.361 5.102 4.740 0.001 0.000 0.271 86 N C -1.560 173.814 175.510 -0.227 0.000 1.194 86 N CA 0.021 53.053 53.050 -0.031 0.000 0.964 86 N CB 0.498 38.994 38.487 0.016 0.000 1.126 86 N HN 0.475 nan 8.380 nan 0.000 0.452 87 Y N 0.751 121.096 120.300 0.077 0.000 2.457 87 Y HA 0.448 4.999 4.550 0.001 0.000 0.343 87 Y C -0.828 175.018 175.900 -0.089 0.000 0.994 87 Y CA -0.919 57.129 58.100 -0.086 0.000 1.031 87 Y CB 1.532 39.910 38.460 -0.136 0.000 1.246 87 Y HN 0.299 nan 8.280 nan 0.000 0.449 88 L N 4.129 125.352 121.223 0.000 0.000 2.376 88 L HA 0.643 4.984 4.340 0.001 0.000 0.275 88 L C -1.975 174.835 176.870 -0.101 0.000 0.987 88 L CA -0.767 54.089 54.840 0.026 0.000 0.828 88 L CB 0.440 42.489 42.059 -0.017 0.000 1.249 88 L HN 0.416 nan 8.230 nan 0.000 0.409 89 F N 4.938 124.911 119.950 0.038 0.000 2.443 89 F HA 0.439 4.967 4.527 0.001 0.000 0.335 89 F C 0.800 176.655 175.800 0.092 0.000 1.104 89 F CA -0.462 57.594 58.000 0.094 0.000 1.013 89 F CB 1.682 40.816 39.000 0.224 0.000 1.136 89 F HN 0.333 nan 8.300 nan 0.000 0.470 90 L N 3.304 124.621 121.223 0.156 0.000 2.728 90 L HA 0.370 4.711 4.340 0.001 0.000 0.235 90 L C 0.860 177.702 176.870 -0.048 0.000 1.197 90 L CA 0.010 54.877 54.840 0.046 0.000 0.992 90 L CB -1.004 41.060 42.059 0.007 0.000 1.263 90 L HN 0.945 nan 8.230 nan 0.000 0.484 91 G N -0.233 108.357 108.800 -0.349 0.000 2.660 91 G HA2 -0.218 3.743 3.960 0.001 0.000 0.215 91 G HA3 -0.218 3.743 3.960 0.001 0.000 0.215 91 G C -0.397 173.765 174.900 -1.230 0.000 1.345 91 G CA -0.571 43.897 45.100 -1.055 0.000 0.877 91 G HN 0.294 nan 8.290 nan 0.000 0.549 92 D N -1.681 117.988 120.400 -1.219 0.000 2.927 92 D HA -0.144 4.496 4.640 0.001 0.000 0.236 92 D C 0.747 176.445 176.300 -1.004 0.000 1.163 92 D CA 1.658 55.053 54.000 -1.008 0.000 0.801 92 D CB -1.084 39.284 40.800 -0.719 0.000 0.975 92 D HN 0.659 nan 8.370 nan 0.000 0.413 93 Y N -1.323 118.666 120.300 -0.518 0.000 2.436 93 Y HA 0.133 4.684 4.550 0.001 0.000 0.288 93 Y C 1.739 177.420 175.900 -0.365 0.000 1.112 93 Y CA 0.473 58.340 58.100 -0.389 0.000 1.220 93 Y CB 0.077 38.344 38.460 -0.321 0.000 1.073 93 Y HN 0.237 nan 8.280 nan 0.000 0.552 94 V N -3.024 116.700 119.914 -0.316 0.000 3.234 94 V HA 0.638 4.759 4.120 0.001 0.000 0.317 94 V C -0.848 175.183 176.094 -0.105 0.000 1.147 94 V CA -1.273 60.850 62.300 -0.295 0.000 1.037 94 V CB 1.678 33.018 31.823 -0.805 0.000 1.148 94 V HN 0.170 nan 8.190 nan 0.000 0.455 95 D N -0.452 120.000 120.400 0.087 0.000 10.684 95 D HA -0.085 4.556 4.640 0.001 0.000 0.325 95 D C 0.717 177.123 176.300 0.176 0.000 3.125 95 D CA 0.752 54.878 54.000 0.210 0.000 2.753 95 D CB -0.217 40.700 40.800 0.195 0.000 1.213 95 D HN 1.010 nan 8.370 nan 0.000 0.939 96 R N -0.830 119.752 120.500 0.138 0.000 1.706 96 R HA -0.243 4.097 4.340 0.001 0.000 0.091 96 R C 1.280 177.603 176.300 0.039 0.000 0.932 96 R CA 2.233 58.350 56.100 0.027 0.000 1.944 96 R CB -1.715 28.468 30.300 -0.196 0.000 0.506 96 R HN 0.634 nan 8.270 nan 0.000 0.707 97 G N 0.284 109.137 108.800 0.089 0.000 2.750 97 G HA2 0.015 3.976 3.960 0.001 0.000 0.250 97 G HA3 0.015 3.976 3.960 0.001 0.000 0.250 97 G C 0.562 175.529 174.900 0.111 0.000 1.230 97 G CA 0.367 45.533 45.100 0.110 0.000 0.883 97 G HN 0.314 nan 8.290 nan 0.000 0.573 98 K N -0.861 119.610 120.400 0.118 0.000 2.166 98 K HA 0.021 4.342 4.320 0.001 0.000 0.201 98 K C 0.996 177.671 176.600 0.125 0.000 1.052 98 K CA 0.860 57.212 56.287 0.108 0.000 0.969 98 K CB 0.236 32.794 32.500 0.098 0.000 0.761 98 K HN 0.442 nan 8.250 nan 0.000 0.459 99 Q N 0.292 120.186 119.800 0.155 0.000 2.943 99 Q HA 0.217 4.558 4.340 0.001 0.000 0.327 99 Q C -0.056 176.019 176.000 0.125 0.000 0.937 99 Q CA -0.304 55.581 55.803 0.137 0.000 0.914 99 Q CB 1.626 30.462 28.738 0.162 0.000 1.339 99 Q HN 0.045 nan 8.270 nan 0.000 0.417 100 S N 0.326 116.112 115.700 0.144 0.000 2.383 100 S HA -0.115 4.356 4.470 0.001 0.000 0.227 100 S C 1.695 176.355 174.600 0.099 0.000 1.026 100 S CA 0.895 59.164 58.200 0.115 0.000 0.981 100 S CB 0.073 63.386 63.200 0.189 0.000 0.818 100 S HN 0.509 nan 8.310 nan 0.000 0.472 101 L N 1.106 122.422 121.223 0.155 0.000 1.989 101 L HA -0.190 4.150 4.340 0.001 0.000 0.211 101 L C 2.622 179.501 176.870 0.015 0.000 1.071 101 L CA 1.449 56.370 54.840 0.134 0.000 0.749 101 L CB -0.587 41.574 42.059 0.169 0.000 0.890 101 L HN 0.226 nan 8.230 nan 0.000 0.431 102 E N -0.522 119.589 120.200 -0.148 0.000 2.058 102 E HA -0.181 4.170 4.350 0.001 0.000 0.194 102 E C 2.087 178.523 176.600 -0.272 0.000 0.997 102 E CA 1.840 57.960 56.400 -0.467 0.000 0.801 102 E CB -0.420 28.521 29.700 -1.264 0.000 0.746 102 E HN 0.374 nan 8.360 nan 0.000 0.450 103 T N 0.892 115.423 114.554 -0.039 0.000 2.622 103 T HA -0.183 4.167 4.350 0.001 0.000 0.266 103 T C 1.841 176.591 174.700 0.083 0.000 1.047 103 T CA 1.357 63.579 62.100 0.205 0.000 1.159 103 T CB -0.378 68.597 68.868 0.177 0.000 0.863 103 T HN 0.077 nan 8.240 nan 0.000 0.422 104 I N 0.546 121.141 120.570 0.041 0.000 2.493 104 I HA -0.066 4.105 4.170 0.001 0.000 0.254 104 I C 2.281 178.458 176.117 0.100 0.000 1.160 104 I CA 0.505 61.836 61.300 0.051 0.000 1.445 104 I CB -0.577 37.494 38.000 0.117 0.000 1.086 104 I HN 0.307 nan 8.210 nan 0.000 0.433 105 C N -0.513 118.841 119.300 0.090 0.000 2.476 105 C HA -0.051 4.409 4.460 0.001 0.000 0.278 105 C C 2.621 177.583 174.990 -0.046 0.000 1.274 105 C CA 0.574 59.617 59.018 0.043 0.000 1.713 105 C CB -1.118 26.635 27.740 0.022 0.000 2.039 105 C HN 0.576 nan 8.230 nan 0.000 0.484 106 L N 0.749 121.961 121.223 -0.019 0.000 2.079 106 L HA -0.113 4.228 4.340 0.001 0.000 0.210 106 L C 2.175 178.964 176.870 -0.134 0.000 1.081 106 L CA 1.851 56.643 54.840 -0.080 0.000 0.752 106 L CB -0.793 41.377 42.059 0.185 0.000 0.896 106 L HN 0.323 nan 8.230 nan 0.000 0.433 107 L N -1.771 119.440 121.223 -0.019 0.000 2.044 107 L HA -0.183 4.158 4.340 0.001 0.000 0.205 107 L C 2.440 179.313 176.870 0.006 0.000 1.075 107 L CA 0.954 55.804 54.840 0.017 0.000 0.747 107 L CB -0.497 41.444 42.059 -0.198 0.000 0.903 107 L HN 0.222 nan 8.230 nan 0.000 0.435 108 L N -0.392 120.817 121.223 -0.023 0.000 2.191 108 L HA -0.174 4.167 4.340 0.001 0.000 0.212 108 L C 2.781 179.566 176.870 -0.141 0.000 1.103 108 L CA 0.853 55.682 54.840 -0.018 0.000 0.769 108 L CB -0.603 41.471 42.059 0.024 0.000 0.908 108 L HN 0.256 nan 8.230 nan 0.000 0.438 109 A N -0.673 122.012 122.820 -0.225 0.000 1.854 109 A HA -0.213 4.108 4.320 0.001 0.000 0.214 109 A C 1.984 179.311 177.584 -0.429 0.000 1.192 109 A CA 1.245 53.075 52.037 -0.345 0.000 0.611 109 A CB -0.773 17.966 19.000 -0.434 0.000 0.832 109 A HN 0.308 nan 8.150 nan 0.000 0.442 110 Y N 0.111 120.112 120.300 -0.498 0.000 2.333 110 Y HA -0.120 4.431 4.550 0.001 0.000 0.290 110 Y C 2.293 177.801 175.900 -0.653 0.000 1.144 110 Y CA 1.565 59.177 58.100 -0.813 0.000 1.228 110 Y CB -0.313 37.246 38.460 -1.503 0.000 0.985 110 Y HN 0.304 nan 8.280 nan 0.000 0.542 111 K N 0.728 121.012 120.400 -0.193 0.000 2.211 111 K HA -0.058 4.262 4.320 0.001 0.000 0.203 111 K C 1.604 178.091 176.600 -0.188 0.000 1.050 111 K CA 1.295 57.569 56.287 -0.022 0.000 0.945 111 K CB -0.504 32.008 32.500 0.019 0.000 0.732 111 K HN 0.344 nan 8.250 nan 0.000 0.451 112 I N -0.448 119.974 120.570 -0.248 0.000 2.494 112 I HA -0.089 4.082 4.170 0.001 0.000 0.250 112 I C 1.986 177.939 176.117 -0.273 0.000 1.112 112 I CA 0.501 61.650 61.300 -0.251 0.000 1.438 112 I CB -0.163 37.693 38.000 -0.241 0.000 1.111 112 I HN 0.065 nan 8.210 nan 0.000 0.431 113 K N 1.537 121.695 120.400 -0.403 0.000 2.025 113 K HA -0.125 4.195 4.320 0.001 0.000 0.207 113 K C -0.071 176.172 176.600 -0.595 0.000 1.049 113 K CA 1.654 57.571 56.287 -0.616 0.000 0.933 113 K CB -0.143 31.759 32.500 -0.996 0.000 0.714 113 K HN 0.248 nan 8.250 nan 0.000 0.438 114 Y N -0.579 119.685 120.300 -0.059 0.000 2.658 114 Y HA 0.339 4.890 4.550 0.001 0.000 0.362 114 Y C -2.184 173.680 175.900 -0.060 0.000 1.017 114 Y CA -3.029 55.051 58.100 -0.033 0.000 1.134 114 Y CB 1.086 39.547 38.460 0.002 0.000 1.144 114 Y HN 0.091 nan 8.280 nan 0.000 0.655 115 P HA -0.107 nan 4.420 nan 0.000 0.228 115 P C 0.811 177.990 177.300 -0.202 0.000 1.151 115 P CA 1.458 64.482 63.100 -0.127 0.000 0.770 115 P CB 0.540 32.187 31.700 -0.089 0.000 0.786 116 E N -2.017 118.161 120.200 -0.036 0.000 2.539 116 E HA 0.144 4.494 4.350 0.001 0.000 0.215 116 E C 0.374 177.117 176.600 0.239 0.000 0.965 116 E CA 0.232 56.698 56.400 0.110 0.000 1.019 116 E CB 0.012 29.809 29.700 0.162 0.000 1.059 116 E HN 0.276 nan 8.360 nan 0.000 0.496 117 N N -0.092 118.710 118.700 0.170 0.000 2.238 117 N HA 0.137 4.878 4.740 0.001 0.000 0.235 117 N C -0.992 174.743 175.510 0.374 0.000 1.209 117 N CA -0.026 53.187 53.050 0.270 0.000 0.879 117 N CB 0.921 39.501 38.487 0.154 0.000 1.136 117 N HN -0.042 nan 8.380 nan 0.000 0.517 118 F N 0.577 120.499 119.950 -0.048 0.000 2.722 118 F HA 0.434 4.962 4.527 0.001 0.000 0.336 118 F C -1.830 173.793 175.800 -0.295 0.000 1.216 118 F CA -0.870 57.167 58.000 0.062 0.000 1.065 118 F CB 0.941 40.023 39.000 0.137 0.000 1.325 118 F HN -0.254 nan 8.300 nan 0.000 0.524 119 F N 5.912 125.886 119.950 0.041 0.000 2.565 119 F HA 0.727 5.254 4.527 0.001 0.000 0.313 119 F C -1.108 174.780 175.800 0.146 0.000 1.091 119 F CA -0.885 57.205 58.000 0.150 0.000 0.915 119 F CB 2.158 41.230 39.000 0.120 0.000 1.208 119 F HN 0.134 nan 8.300 nan 0.000 0.453 120 L N 4.182 125.655 121.223 0.417 0.000 2.381 120 L HA 0.576 4.917 4.340 0.001 0.000 0.274 120 L C -0.697 176.317 176.870 0.239 0.000 0.988 120 L CA -0.545 54.495 54.840 0.333 0.000 0.824 120 L CB 1.902 44.102 42.059 0.235 0.000 1.263 120 L HN 0.537 nan 8.230 nan 0.000 0.410 121 L N 2.034 123.395 121.223 0.230 0.000 2.544 121 L HA 0.578 4.919 4.340 0.001 0.000 0.256 121 L C 0.126 176.997 176.870 0.003 0.000 1.097 121 L CA -0.850 54.032 54.840 0.069 0.000 0.812 121 L CB 1.157 43.231 42.059 0.026 0.000 1.440 121 L HN 0.544 nan 8.230 nan 0.000 0.496 122 R N -0.201 120.232 120.500 -0.111 0.000 2.288 122 R HA 0.433 4.774 4.340 0.001 0.000 0.326 122 R C -0.305 175.779 176.300 -0.361 0.000 0.959 122 R CA -0.321 55.650 56.100 -0.215 0.000 0.834 122 R CB 1.210 31.412 30.300 -0.163 0.000 1.157 122 R HN 0.763 nan 8.270 nan 0.000 0.470 123 G N 1.814 110.230 108.800 -0.639 0.000 2.562 123 G HA2 -0.027 3.934 3.960 0.001 0.000 0.275 123 G HA3 -0.027 3.934 3.960 0.001 0.000 0.275 123 G C 0.737 175.163 174.900 -0.790 0.000 1.196 123 G CA -0.689 43.741 45.100 -1.116 0.000 0.908 123 G HN 0.845 nan 8.290 nan 0.000 0.524 124 N N -0.513 117.662 118.700 -0.876 0.000 2.289 124 N HA -0.162 4.579 4.740 0.001 0.000 0.184 124 N C 1.097 176.322 175.510 -0.475 0.000 1.016 124 N CA 1.136 53.754 53.050 -0.720 0.000 0.872 124 N CB -0.308 37.310 38.487 -1.448 0.000 0.973 124 N HN 0.626 nan 8.380 nan 0.000 0.433 125 H N 0.093 118.923 119.070 -0.401 0.000 2.547 125 H HA 0.152 4.708 4.556 0.001 0.000 0.266 125 H C 0.007 175.186 175.328 -0.249 0.000 0.988 125 H CA 0.269 56.195 56.048 -0.203 0.000 1.147 125 H CB 0.401 30.068 29.762 -0.159 0.000 1.365 125 H HN 0.267 nan 8.280 nan 0.000 0.589 126 E N 0.868 120.877 120.200 -0.320 0.000 2.325 126 E HA 0.144 4.494 4.350 0.001 0.000 0.295 126 E C -0.922 175.644 176.600 -0.056 0.000 1.461 126 E CA -0.094 56.018 56.400 -0.480 0.000 1.698 126 E CB -0.067 29.210 29.700 -0.705 0.000 1.496 126 E HN 0.191 nan 8.360 nan 0.000 0.474 127 C N -0.324 119.061 119.300 0.141 0.000 2.931 127 C HA 0.617 5.078 4.460 0.001 0.000 0.370 127 C C 1.503 176.682 174.990 0.315 0.000 1.071 127 C CA -0.273 58.871 59.018 0.209 0.000 1.266 127 C CB 0.754 28.585 27.740 0.151 0.000 1.691 127 C HN 0.545 nan 8.230 nan 0.000 0.511 128 A N 3.146 126.133 122.820 0.279 0.000 2.070 128 A HA -0.020 4.301 4.320 0.001 0.000 0.220 128 A C 2.049 179.868 177.584 0.392 0.000 1.159 128 A CA 2.303 54.557 52.037 0.362 0.000 0.656 128 A CB -0.389 18.670 19.000 0.099 0.000 0.800 128 A HN 1.033 nan 8.150 nan 0.000 0.453 129 S N -0.130 115.733 115.700 0.273 0.000 2.399 129 S HA -0.119 4.352 4.470 0.001 0.000 0.231 129 S C 1.683 176.443 174.600 0.267 0.000 1.022 129 S CA 1.583 59.921 58.200 0.229 0.000 0.983 129 S CB -0.378 62.933 63.200 0.185 0.000 0.803 129 S HN 0.824 nan 8.310 nan 0.000 0.480 130 I N -2.018 118.750 120.570 0.331 0.000 4.139 130 I HA 0.240 4.410 4.170 0.001 0.000 0.320 130 I C 1.482 177.915 176.117 0.527 0.000 1.290 130 I CA 0.126 61.680 61.300 0.423 0.000 1.253 130 I CB -0.597 37.616 38.000 0.356 0.000 1.122 130 I HN 0.089 nan 8.210 nan 0.000 0.421 131 N N 2.141 121.167 118.700 0.544 0.000 2.060 131 N HA -0.242 4.499 4.740 0.001 0.000 0.195 131 N C 2.056 177.887 175.510 0.536 0.000 1.028 131 N CA 1.707 55.182 53.050 0.709 0.000 0.861 131 N CB -0.127 38.979 38.487 1.032 0.000 1.029 131 N HN 0.333 nan 8.380 nan 0.000 0.428 132 R N 0.711 121.430 120.500 0.365 0.000 2.083 132 R HA -0.125 4.216 4.340 0.001 0.000 0.237 132 R C 2.037 178.358 176.300 0.035 0.000 1.137 132 R CA 1.253 57.309 56.100 -0.073 0.000 0.951 132 R CB -0.028 30.118 30.300 -0.257 0.000 0.851 132 R HN 0.233 nan 8.270 nan 0.000 0.434 133 I N -0.700 119.918 120.570 0.080 0.000 2.206 133 I HA -0.206 3.964 4.170 0.001 0.000 0.239 133 I C 1.217 177.270 176.117 -0.107 0.000 1.078 133 I CA 1.359 62.603 61.300 -0.092 0.000 1.367 133 I CB -1.110 36.721 38.000 -0.282 0.000 1.078 133 I HN 0.143 nan 8.210 nan 0.000 0.413 134 Y N 1.545 121.976 120.300 0.219 0.000 2.547 134 Y HA 0.364 4.914 4.550 0.001 0.000 0.325 134 Y C 1.592 177.603 175.900 0.185 0.000 1.165 134 Y CA 0.471 58.695 58.100 0.208 0.000 1.300 134 Y CB -0.410 38.227 38.460 0.295 0.000 1.126 134 Y HN 0.435 nan 8.280 nan 0.000 0.513 135 G N -0.986 107.964 108.800 0.249 0.000 2.176 135 G HA2 -0.342 3.618 3.960 0.001 0.000 0.232 135 G HA3 -0.342 3.618 3.960 0.001 0.000 0.232 135 G C 0.720 175.764 174.900 0.240 0.000 0.986 135 G CA 0.284 45.496 45.100 0.187 0.000 0.643 135 G HN 0.423 nan 8.290 nan 0.000 0.522 136 F N 0.540 120.582 119.950 0.154 0.000 2.220 136 F HA 0.256 4.784 4.527 0.001 0.000 0.290 136 F C 2.234 178.073 175.800 0.066 0.000 1.080 136 F CA 1.348 59.432 58.000 0.142 0.000 1.318 136 F CB -0.525 38.625 39.000 0.249 0.000 1.063 136 F HN 0.199 nan 8.300 nan 0.000 0.498 137 Y N 1.314 121.402 120.300 -0.354 0.000 2.224 137 Y HA -0.195 4.355 4.550 0.001 0.000 0.289 137 Y C 2.089 177.675 175.900 -0.524 0.000 1.146 137 Y CA 2.137 59.684 58.100 -0.921 0.000 1.182 137 Y CB -0.783 36.854 38.460 -1.371 0.000 0.983 137 Y HN 0.086 nan 8.280 nan 0.000 0.524 138 D N 0.298 120.466 120.400 -0.387 0.000 2.117 138 D HA -0.209 4.431 4.640 0.001 0.000 0.197 138 D C 1.992 178.124 176.300 -0.280 0.000 0.987 138 D CA 1.660 55.448 54.000 -0.354 0.000 0.829 138 D CB -0.256 40.469 40.800 -0.125 0.000 0.961 138 D HN 0.623 nan 8.370 nan 0.000 0.460 139 E N 0.155 120.255 120.200 -0.167 0.000 2.058 139 E HA -0.175 4.175 4.350 0.001 0.000 0.194 139 E C 2.229 178.761 176.600 -0.114 0.000 0.997 139 E CA 1.281 57.633 56.400 -0.080 0.000 0.801 139 E CB 0.080 29.811 29.700 0.051 0.000 0.746 139 E HN 0.200 nan 8.360 nan 0.000 0.450 140 C N 0.735 119.883 119.300 -0.255 0.000 2.413 140 C HA -0.124 4.337 4.460 0.001 0.000 0.277 140 C C 2.627 177.550 174.990 -0.113 0.000 1.228 140 C CA 1.125 60.059 59.018 -0.140 0.000 1.731 140 C CB -0.910 26.690 27.740 -0.234 0.000 2.042 140 C HN 0.502 nan 8.230 nan 0.000 0.468 141 K N 0.739 120.926 120.400 -0.354 0.000 2.074 141 K HA -0.232 4.088 4.320 0.001 0.000 0.209 141 K C 2.386 178.873 176.600 -0.189 0.000 1.048 141 K CA 1.609 57.691 56.287 -0.342 0.000 0.926 141 K CB -0.254 31.867 32.500 -0.631 0.000 0.713 141 K HN 0.474 nan 8.250 nan 0.000 0.444 142 R N 0.241 120.638 120.500 -0.172 0.000 2.062 142 R HA -0.068 4.272 4.340 0.001 0.000 0.229 142 R C 2.063 178.298 176.300 -0.109 0.000 1.128 142 R CA 1.478 57.507 56.100 -0.119 0.000 0.960 142 R CB 0.035 30.276 30.300 -0.098 0.000 0.855 142 R HN 0.132 nan 8.270 nan 0.000 0.432 143 R N -1.918 118.528 120.500 -0.090 0.000 2.189 143 R HA 0.086 4.426 4.340 0.001 0.000 0.203 143 R C 0.568 176.576 176.300 -0.487 0.000 1.012 143 R CA 0.836 56.797 56.100 -0.230 0.000 1.015 143 R CB 0.315 30.532 30.300 -0.137 0.000 0.938 143 R HN 0.241 nan 8.270 nan 0.000 0.472 144 Y N -0.511 119.763 120.300 -0.044 0.000 2.473 144 Y HA 0.245 4.795 4.550 0.001 0.000 0.094 144 Y C -0.275 175.607 175.900 -0.030 0.000 0.933 144 Y CA -0.876 57.213 58.100 -0.018 0.000 1.798 144 Y CB 0.305 38.777 38.460 0.019 0.000 1.118 144 Y HN -0.029 nan 8.280 nan 0.000 0.223 145 N N -1.381 117.438 118.700 0.197 0.000 2.961 145 N HA 0.247 4.988 4.740 0.001 0.000 0.245 145 N C -0.489 175.085 175.510 0.107 0.000 1.404 145 N CA -0.606 52.500 53.050 0.093 0.000 0.880 145 N CB 0.464 39.007 38.487 0.094 0.000 1.461 145 N HN 0.295 nan 8.380 nan 0.000 0.510 146 I N -0.463 120.169 120.570 0.103 0.000 2.151 146 I HA -0.282 3.889 4.170 0.001 0.000 0.243 146 I C 2.243 178.546 176.117 0.309 0.000 1.080 146 I CA 1.478 62.919 61.300 0.235 0.000 1.339 146 I CB -0.265 37.882 38.000 0.245 0.000 1.039 146 I HN 0.679 nan 8.210 nan 0.000 0.409 147 K N 1.035 121.551 120.400 0.193 0.000 2.074 147 K HA -0.243 4.078 4.320 0.001 0.000 0.209 147 K C 1.976 178.656 176.600 0.133 0.000 1.048 147 K CA 1.582 57.956 56.287 0.144 0.000 0.926 147 K CB -0.445 32.107 32.500 0.087 0.000 0.713 147 K HN 0.129 nan 8.250 nan 0.000 0.444 148 L N -0.322 120.989 121.223 0.146 0.000 2.046 148 L HA -0.076 4.264 4.340 0.001 0.000 0.208 148 L C 1.980 179.000 176.870 0.251 0.000 1.077 148 L CA 1.843 56.755 54.840 0.120 0.000 0.747 148 L CB -0.755 41.363 42.059 0.099 0.000 0.896 148 L HN 0.494 nan 8.230 nan 0.000 0.432 149 W N 0.755 122.129 121.300 0.123 0.000 2.363 149 W HA -0.265 4.395 4.660 0.000 0.000 0.296 149 W C 2.474 179.095 176.519 0.170 0.000 1.212 149 W CA 1.993 59.420 57.345 0.138 0.000 1.260 149 W CB -0.170 29.334 29.460 0.073 0.000 1.131 149 W HN 0.063 nan 8.180 nan 0.000 0.530 150 K N -0.147 120.277 120.400 0.040 0.000 2.280 150 K HA -0.102 4.218 4.320 0.001 0.000 0.202 150 K C 1.827 178.300 176.600 -0.212 0.000 1.047 150 K CA 2.073 58.233 56.287 -0.212 0.000 0.942 150 K CB -0.517 31.988 32.500 0.009 0.000 0.739 150 K HN 0.145 nan 8.250 nan 0.000 0.457 151 T N -0.393 114.079 114.554 -0.137 0.000 2.937 151 T HA 0.058 4.409 4.350 0.001 0.000 0.260 151 T C 1.276 175.790 174.700 -0.310 0.000 1.051 151 T CA 0.693 62.671 62.100 -0.203 0.000 1.141 151 T CB -0.268 68.469 68.868 -0.219 0.000 0.879 151 T HN 0.076 nan 8.240 nan 0.000 0.459 152 F N 2.324 122.068 119.950 -0.343 0.000 2.102 152 F HA -0.137 4.391 4.527 0.001 0.000 0.298 152 F C 2.935 178.269 175.800 -0.777 0.000 1.105 152 F CA 1.574 59.231 58.000 -0.572 0.000 1.239 152 F CB -0.976 37.785 39.000 -0.397 0.000 0.991 152 F HN 0.198 nan 8.300 nan 0.000 0.474 153 T N -3.349 110.969 114.554 -0.392 0.000 3.051 153 T HA -0.126 4.224 4.350 0.001 0.000 0.269 153 T C 1.208 175.811 174.700 -0.161 0.000 1.127 153 T CA 1.370 63.309 62.100 -0.268 0.000 1.107 153 T CB -0.366 68.269 68.868 -0.388 0.000 0.898 153 T HN 0.097 nan 8.240 nan 0.000 0.517 154 D N -0.180 120.106 120.400 -0.190 0.000 2.346 154 D HA 0.135 4.775 4.640 0.001 0.000 0.206 154 D C 1.978 178.235 176.300 -0.071 0.000 1.001 154 D CA 0.086 54.021 54.000 -0.108 0.000 0.871 154 D CB -0.156 40.577 40.800 -0.112 0.000 0.943 154 D HN 0.521 nan 8.370 nan 0.000 0.518 155 C N -0.296 118.924 119.300 -0.134 0.000 2.524 155 C HA 0.028 4.488 4.460 0.001 0.000 0.284 155 C C 2.347 177.415 174.990 0.129 0.000 1.346 155 C CA -0.023 58.979 59.018 -0.027 0.000 1.739 155 C CB -1.245 26.415 27.740 -0.133 0.000 2.119 155 C HN 0.089 nan 8.230 nan 0.000 0.501 156 F N 2.426 122.414 119.950 0.063 0.000 2.134 156 F HA -0.026 4.502 4.527 0.001 0.000 0.299 156 F C 2.148 177.931 175.800 -0.029 0.000 1.097 156 F CA 1.373 59.381 58.000 0.014 0.000 1.264 156 F CB -1.534 37.499 39.000 0.055 0.000 1.001 156 F HN 0.270 nan 8.300 nan 0.000 0.479 157 N N -0.834 117.969 118.700 0.173 0.000 2.588 157 N HA -0.136 4.605 4.740 0.001 0.000 0.190 157 N C 1.064 176.611 175.510 0.061 0.000 1.094 157 N CA 0.813 53.917 53.050 0.091 0.000 0.921 157 N CB -0.509 38.011 38.487 0.055 0.000 0.959 157 N HN 0.225 nan 8.380 nan 0.000 0.448 158 C N 0.005 119.344 119.300 0.064 0.000 3.125 158 C HA 0.385 4.845 4.460 0.001 0.000 0.284 158 C C 0.859 175.827 174.990 -0.036 0.000 1.386 158 C CA -0.976 58.080 59.018 0.063 0.000 1.763 158 C CB -0.965 26.856 27.740 0.136 0.000 2.377 158 C HN 0.234 nan 8.230 nan 0.000 0.620 159 L N 2.307 123.427 121.223 -0.171 0.000 2.436 159 L HA 0.295 4.636 4.340 0.001 0.000 0.265 159 L C -2.114 174.640 176.870 -0.193 0.000 1.168 159 L CA -1.266 53.315 54.840 -0.430 0.000 0.815 159 L CB 0.531 42.374 42.059 -0.360 0.000 1.109 159 L HN -0.075 nan 8.230 nan 0.000 0.462 160 P HA 0.060 nan 4.420 nan 0.000 0.271 160 P C 0.204 177.479 177.300 -0.042 0.000 1.218 160 P CA -0.251 62.834 63.100 -0.025 0.000 0.780 160 P CB 0.703 32.438 31.700 0.058 0.000 0.901 161 I N 0.316 120.872 120.570 -0.023 0.000 2.927 161 I HA 0.247 4.417 4.170 0.001 0.000 0.268 161 I C 1.032 177.112 176.117 -0.062 0.000 1.153 161 I CA 0.581 61.862 61.300 -0.032 0.000 1.459 161 I CB -1.127 36.873 38.000 0.000 0.000 1.149 161 I HN 0.307 nan 8.210 nan 0.000 0.443 162 A N 0.282 123.051 122.820 -0.086 0.000 2.606 162 A HA 0.862 5.182 4.320 0.001 0.000 0.293 162 A C -1.378 176.080 177.584 -0.210 0.000 1.082 162 A CA -0.136 51.772 52.037 -0.215 0.000 0.685 162 A CB 1.555 20.366 19.000 -0.316 0.000 1.284 162 A HN 0.120 nan 8.150 nan 0.000 0.408 163 A N 0.544 123.178 122.820 -0.310 0.000 2.414 163 A HA 0.777 5.097 4.320 0.001 0.000 0.306 163 A C -1.117 176.314 177.584 -0.255 0.000 1.054 163 A CA -0.347 51.551 52.037 -0.230 0.000 0.724 163 A CB 0.854 19.746 19.000 -0.180 0.000 1.267 163 A HN 0.840 nan 8.150 nan 0.000 0.418 164 I N 2.815 123.300 120.570 -0.143 0.000 2.428 164 I HA 0.230 4.400 4.170 0.001 0.000 0.279 164 I C -0.594 175.489 176.117 -0.057 0.000 1.040 164 I CA -0.721 60.547 61.300 -0.055 0.000 1.171 164 I CB 1.571 39.593 38.000 0.037 0.000 1.312 164 I HN 0.313 nan 8.210 nan 0.000 0.470 165 V N 5.860 125.740 119.914 -0.058 0.000 2.470 165 V HA 0.039 4.160 4.120 0.001 0.000 0.276 165 V C 0.618 176.692 176.094 -0.033 0.000 1.040 165 V CA 0.166 62.428 62.300 -0.063 0.000 1.008 165 V CB 0.373 32.157 31.823 -0.065 0.000 0.990 165 V HN 0.801 nan 8.190 nan 0.000 0.477 166 D N 3.418 123.795 120.400 -0.039 0.000 2.911 166 D HA -0.224 4.416 4.640 0.001 0.000 0.227 166 D C 0.991 177.285 176.300 -0.011 0.000 1.164 166 D CA 1.347 55.332 54.000 -0.025 0.000 0.782 166 D CB -0.855 39.929 40.800 -0.026 0.000 1.094 166 D HN 1.025 nan 8.370 nan 0.000 0.425 167 E N -2.527 117.671 120.200 -0.003 0.000 3.547 167 E HA -0.344 4.006 4.350 0.001 0.000 0.300 167 E C 1.264 177.875 176.600 0.018 0.000 0.857 167 E CA 1.348 57.754 56.400 0.011 0.000 1.039 167 E CB -0.236 29.465 29.700 0.001 0.000 1.524 167 E HN 0.301 nan 8.360 nan 0.000 0.457 168 K N -0.491 119.923 120.400 0.022 0.000 2.362 168 K HA 0.286 4.606 4.320 0.001 0.000 0.203 168 K C 0.931 177.571 176.600 0.068 0.000 1.198 168 K CA 0.365 56.671 56.287 0.030 0.000 0.908 168 K CB 0.660 33.168 32.500 0.014 0.000 1.236 168 K HN 0.104 nan 8.250 nan 0.000 0.487 169 I N 1.928 122.538 120.570 0.066 0.000 2.342 169 I HA 0.192 4.363 4.170 0.001 0.000 0.291 169 I C -0.513 175.691 176.117 0.144 0.000 1.010 169 I CA -0.846 60.514 61.300 0.100 0.000 1.308 169 I CB 0.698 38.728 38.000 0.050 0.000 1.400 169 I HN -0.120 nan 8.210 nan 0.000 0.488 170 F N 6.937 126.918 119.950 0.051 0.000 2.427 170 F HA 0.536 5.064 4.527 0.001 0.000 0.346 170 F C -0.516 175.315 175.800 0.052 0.000 1.120 170 F CA -0.410 57.626 58.000 0.060 0.000 1.033 170 F CB 0.813 39.889 39.000 0.127 0.000 1.126 170 F HN 0.390 nan 8.300 nan 0.000 0.462 171 C N 5.161 124.119 119.300 -0.570 0.000 2.455 171 C HA 0.823 5.283 4.460 0.001 0.000 0.320 171 C C -0.517 174.188 174.990 -0.475 0.000 1.226 171 C CA -0.990 57.817 59.018 -0.352 0.000 1.569 171 C CB -0.003 27.620 27.740 -0.195 0.000 2.200 171 C HN 1.127 nan 8.230 nan 0.000 0.491 172 C N 1.264 120.436 119.300 -0.213 0.000 3.292 172 C HA 0.532 4.993 4.460 0.001 0.000 0.338 172 C C 1.055 176.023 174.990 -0.037 0.000 1.323 172 C CA -0.499 58.442 59.018 -0.127 0.000 1.232 172 C CB 0.337 28.022 27.740 -0.092 0.000 1.517 172 C HN 1.040 nan 8.230 nan 0.000 0.470 173 H N 0.937 119.927 119.070 -0.133 0.000 2.293 173 H HA 0.155 4.711 4.556 0.001 0.000 0.300 173 H C 1.723 176.958 175.328 -0.155 0.000 1.082 173 H CA 3.353 59.299 56.048 -0.169 0.000 1.308 173 H CB -0.164 29.436 29.762 -0.270 0.000 1.375 173 H HN 0.921 nan 8.280 nan 0.000 0.495 174 G N -1.716 106.957 108.800 -0.213 0.000 2.695 174 G HA2 0.439 4.399 3.960 0.001 0.000 0.219 174 G HA3 0.439 4.399 3.960 0.001 0.000 0.219 174 G C 0.497 175.439 174.900 0.069 0.000 1.295 174 G CA 0.444 45.398 45.100 -0.243 0.000 0.882 174 G HN 0.811 nan 8.290 nan 0.000 0.570 175 G N -1.345 107.571 108.800 0.194 0.000 2.392 175 G HA2 0.388 4.349 3.960 0.001 0.000 0.260 175 G HA3 0.388 4.349 3.960 0.001 0.000 0.260 175 G C -1.148 173.885 174.900 0.221 0.000 1.226 175 G CA -0.687 44.618 45.100 0.341 0.000 0.913 175 G HN 0.400 nan 8.290 nan 0.000 0.483 176 L N 0.276 121.510 121.223 0.019 0.000 2.479 176 L HA 0.712 5.053 4.340 0.001 0.000 0.249 176 L C 0.690 177.712 176.870 0.253 0.000 1.178 176 L CA -0.523 54.227 54.840 -0.150 0.000 0.811 176 L CB 1.442 43.118 42.059 -0.639 0.000 1.187 176 L HN 0.544 nan 8.230 nan 0.000 0.480 177 S N -1.185 114.552 115.700 0.062 0.000 2.541 177 S HA 0.461 4.931 4.470 0.001 0.000 0.280 177 S C -2.222 172.085 174.600 -0.489 0.000 1.112 177 S CA -1.277 56.793 58.200 -0.216 0.000 0.925 177 S CB 1.849 64.988 63.200 -0.101 0.000 1.067 177 S HN 0.269 nan 8.310 nan 0.000 0.479 178 P HA -0.044 nan 4.420 nan 0.000 0.220 178 P C 0.138 177.201 177.300 -0.396 0.000 1.144 178 P CA 1.119 63.627 63.100 -0.987 0.000 0.800 178 P CB 0.103 30.959 31.700 -1.407 0.000 0.772 179 D N -1.824 118.401 120.400 -0.291 0.000 2.367 179 D HA 0.033 4.674 4.640 0.001 0.000 0.207 179 D C 0.635 176.909 176.300 -0.043 0.000 1.034 179 D CA 0.103 54.026 54.000 -0.128 0.000 0.861 179 D CB -0.178 40.566 40.800 -0.093 0.000 0.943 179 D HN 0.116 nan 8.370 nan 0.000 0.515 180 L N 1.941 123.141 121.223 -0.037 0.000 2.404 180 L HA 0.121 4.462 4.340 0.001 0.000 0.277 180 L C 0.841 177.788 176.870 0.128 0.000 1.184 180 L CA 0.513 55.373 54.840 0.034 0.000 1.013 180 L CB 0.055 42.108 42.059 -0.011 0.000 1.318 180 L HN -0.175 nan 8.230 nan 0.000 0.435 181 Q N 0.966 120.847 119.800 0.135 0.000 2.471 181 Q HA 0.224 4.564 4.340 0.001 0.000 0.241 181 Q C 0.285 176.425 176.000 0.233 0.000 0.886 181 Q CA 0.133 56.053 55.803 0.195 0.000 0.953 181 Q CB 0.643 29.448 28.738 0.111 0.000 1.108 181 Q HN 0.640 nan 8.270 nan 0.000 0.575 182 S N 0.200 115.995 115.700 0.158 0.000 2.437 182 S HA 0.226 4.697 4.470 0.001 0.000 0.305 182 S C 0.805 175.482 174.600 0.128 0.000 1.109 182 S CA -0.442 57.847 58.200 0.149 0.000 1.099 182 S CB 0.667 63.921 63.200 0.090 0.000 1.004 182 S HN 0.155 nan 8.310 nan 0.000 0.475 183 M N 3.144 122.823 119.600 0.131 0.000 2.629 183 M HA 0.004 4.485 4.480 0.001 0.000 0.257 183 M C 1.382 177.735 176.300 0.088 0.000 1.071 183 M CA 1.029 56.380 55.300 0.085 0.000 1.077 183 M CB -0.792 31.850 32.600 0.070 0.000 1.423 183 M HN 0.682 nan 8.290 nan 0.000 0.508 184 E N -0.185 120.063 120.200 0.080 0.000 2.230 184 E HA -0.068 4.283 4.350 0.001 0.000 0.192 184 E C 1.835 178.473 176.600 0.063 0.000 0.987 184 E CA 0.439 56.878 56.400 0.065 0.000 0.841 184 E CB -0.015 29.718 29.700 0.055 0.000 0.783 184 E HN 0.613 nan 8.360 nan 0.000 0.481 185 Q N 0.234 120.074 119.800 0.067 0.000 2.181 185 Q HA -0.117 4.223 4.340 0.001 0.000 0.205 185 Q C 2.225 178.262 176.000 0.063 0.000 0.980 185 Q CA 0.950 56.789 55.803 0.059 0.000 0.862 185 Q CB -0.096 28.677 28.738 0.058 0.000 0.905 185 Q HN 0.339 nan 8.270 nan 0.000 0.429 186 I N 0.351 120.967 120.570 0.077 0.000 2.233 186 I HA -0.233 3.937 4.170 0.001 0.000 0.243 186 I C 2.267 178.423 176.117 0.065 0.000 1.093 186 I CA 1.048 62.396 61.300 0.080 0.000 1.380 186 I CB -0.246 37.820 38.000 0.109 0.000 1.067 186 I HN 0.118 nan 8.210 nan 0.000 0.413 187 R N 0.714 121.252 120.500 0.063 0.000 2.193 187 R HA -0.086 4.254 4.340 0.001 0.000 0.229 187 R C 2.187 178.516 176.300 0.049 0.000 1.110 187 R CA 0.826 56.958 56.100 0.055 0.000 0.988 187 R CB -0.230 30.102 30.300 0.053 0.000 0.871 187 R HN 0.391 nan 8.270 nan 0.000 0.458 188 R N 0.420 120.948 120.500 0.047 0.000 2.276 188 R HA 0.112 4.453 4.340 0.001 0.000 0.203 188 R C 0.514 176.837 176.300 0.040 0.000 1.017 188 R CA 0.236 56.360 56.100 0.041 0.000 1.010 188 R CB 0.013 30.336 30.300 0.038 0.000 0.900 188 R HN 0.127 nan 8.270 nan 0.000 0.469 189 I N 2.443 123.039 120.570 0.043 0.000 2.662 189 I HA -0.066 4.105 4.170 0.001 0.000 0.285 189 I C 0.373 176.514 176.117 0.041 0.000 1.161 189 I CA 0.358 61.683 61.300 0.042 0.000 1.415 189 I CB 0.408 38.435 38.000 0.045 0.000 1.385 189 I HN -0.058 nan 8.210 nan 0.000 0.552 190 M N 7.135 126.757 119.600 0.037 0.000 2.180 190 M HA 0.379 4.860 4.480 0.001 0.000 0.358 190 M C 0.000 176.323 176.300 0.038 0.000 1.233 190 M CA 0.022 55.344 55.300 0.037 0.000 1.114 190 M CB 1.019 33.639 32.600 0.032 0.000 1.594 190 M HN 0.494 nan 8.290 nan 0.000 0.467 191 R N 2.189 122.714 120.500 0.042 0.000 2.732 191 R HA 0.675 5.015 4.340 0.001 0.000 0.278 191 R C -2.180 174.145 176.300 0.041 0.000 0.976 191 R CA -1.530 54.596 56.100 0.044 0.000 0.963 191 R CB 0.829 31.161 30.300 0.053 0.000 1.150 191 R HN 0.404 nan 8.270 nan 0.000 0.478 192 P HA 0.224 nan 4.420 nan 0.000 0.277 192 P C -0.892 176.428 177.300 0.034 0.000 1.240 192 P CA -0.409 62.714 63.100 0.038 0.000 0.798 192 P CB 1.240 32.958 31.700 0.031 0.000 0.979 193 T N -0.410 114.167 114.554 0.038 0.000 2.942 193 T HA 0.311 4.661 4.350 0.001 0.000 0.327 193 T C -1.371 173.356 174.700 0.046 0.000 1.360 193 T CA -0.621 61.502 62.100 0.038 0.000 1.055 193 T CB 1.157 70.048 68.868 0.038 0.000 1.261 193 T HN 0.354 nan 8.240 nan 0.000 0.485 194 D N 1.220 121.648 120.400 0.046 0.000 2.358 194 D HA 0.413 5.054 4.640 0.001 0.000 0.244 194 D C -0.208 176.134 176.300 0.069 0.000 1.163 194 D CA -0.104 53.931 54.000 0.059 0.000 0.945 194 D CB 1.035 41.866 40.800 0.053 0.000 1.152 194 D HN 0.329 nan 8.370 nan 0.000 0.451 195 V N 3.851 123.819 119.914 0.091 0.000 2.368 195 V HA 0.288 4.408 4.120 0.001 0.000 0.266 195 V C -1.701 174.457 176.094 0.106 0.000 1.045 195 V CA -1.185 61.184 62.300 0.115 0.000 0.899 195 V CB 0.639 32.562 31.823 0.167 0.000 1.006 195 V HN 0.605 nan 8.190 nan 0.000 0.470 196 P HA 0.190 nan 4.420 nan 0.000 0.275 196 P C 0.480 177.779 177.300 -0.001 0.000 1.270 196 P CA -0.318 62.805 63.100 0.037 0.000 0.791 196 P CB 0.824 32.544 31.700 0.033 0.000 1.089 197 D N -1.383 118.992 120.400 -0.043 0.000 2.216 197 D HA 0.004 4.644 4.640 0.001 0.000 0.208 197 D C 0.683 176.909 176.300 -0.123 0.000 0.960 197 D CA 1.183 55.112 54.000 -0.117 0.000 0.861 197 D CB 0.463 41.201 40.800 -0.104 0.000 0.985 197 D HN 0.450 nan 8.370 nan 0.000 0.493 198 Q N -0.678 119.088 119.800 -0.056 0.000 2.962 198 Q HA 0.537 4.878 4.340 0.001 0.000 0.282 198 Q C 0.139 176.152 176.000 0.022 0.000 1.058 198 Q CA -0.866 54.920 55.803 -0.027 0.000 0.854 198 Q CB 2.438 31.164 28.738 -0.019 0.000 1.441 198 Q HN 0.125 nan 8.270 nan 0.000 0.497 199 G N -0.123 108.707 108.800 0.050 0.000 2.757 199 G HA2 -0.224 3.737 3.960 0.001 0.000 0.638 199 G HA3 -0.224 3.737 3.960 0.001 0.000 0.638 199 G C -0.063 174.870 174.900 0.055 0.000 1.344 199 G CA -0.123 45.004 45.100 0.044 0.000 0.855 199 G HN 0.532 nan 8.290 nan 0.000 0.537 200 L N 0.070 121.315 121.223 0.036 0.000 1.970 200 L HA 0.018 4.359 4.340 0.001 0.000 0.212 200 L C 2.767 179.680 176.870 0.072 0.000 1.071 200 L CA 3.212 58.076 54.840 0.040 0.000 0.751 200 L CB -0.956 41.123 42.059 0.033 0.000 0.889 200 L HN 1.141 nan 8.230 nan 0.000 0.432 201 L N -0.293 120.973 121.223 0.072 0.000 1.990 201 L HA -0.278 4.062 4.340 0.001 0.000 0.213 201 L C 2.778 179.722 176.870 0.122 0.000 1.072 201 L CA 2.221 57.111 54.840 0.083 0.000 0.755 201 L CB -1.446 40.654 42.059 0.070 0.000 0.889 201 L HN 0.685 nan 8.230 nan 0.000 0.432 202 C N 0.305 119.689 119.300 0.140 0.000 2.359 202 C HA -0.254 4.207 4.460 0.001 0.000 0.277 202 C C 2.556 177.727 174.990 0.302 0.000 1.192 202 C CA 1.595 60.750 59.018 0.229 0.000 1.759 202 C CB -1.272 26.536 27.740 0.112 0.000 2.038 202 C HN 0.703 nan 8.230 nan 0.000 0.448 203 D N 0.445 120.977 120.400 0.219 0.000 2.158 203 D HA -0.139 4.501 4.640 0.001 0.000 0.197 203 D C 2.034 178.471 176.300 0.229 0.000 0.995 203 D CA 1.361 55.514 54.000 0.255 0.000 0.846 203 D CB -0.628 40.294 40.800 0.205 0.000 0.941 203 D HN 0.570 nan 8.370 nan 0.000 0.456 204 L N -0.356 120.964 121.223 0.163 0.000 2.261 204 L HA -0.166 4.174 4.340 0.001 0.000 0.216 204 L C 1.697 178.603 176.870 0.061 0.000 1.114 204 L CA 0.529 55.444 54.840 0.124 0.000 0.777 204 L CB 0.016 42.137 42.059 0.103 0.000 0.910 204 L HN 0.035 nan 8.230 nan 0.000 0.440 205 L N -3.543 117.703 121.223 0.037 0.000 2.731 205 L HA 0.083 4.423 4.340 0.001 0.000 0.240 205 L C 1.193 177.775 176.870 -0.481 0.000 1.120 205 L CA 0.715 55.452 54.840 -0.171 0.000 0.913 205 L CB 0.121 42.053 42.059 -0.212 0.000 1.213 205 L HN 0.152 nan 8.230 nan 0.000 0.515 206 W N -1.156 120.061 121.300 -0.139 0.000 3.063 206 W HA 0.246 4.906 4.660 0.001 0.000 0.246 206 W C 1.565 178.129 176.519 0.076 0.000 1.145 206 W CA 0.341 57.640 57.345 -0.076 0.000 1.510 206 W CB -0.071 29.416 29.460 0.045 0.000 0.904 206 W HN -0.081 nan 8.180 nan 0.000 0.679 207 S N 1.491 117.391 115.700 0.334 0.000 2.563 207 S HA 0.109 4.580 4.470 0.001 0.000 0.269 207 S C -0.310 174.405 174.600 0.191 0.000 1.364 207 S CA -0.012 58.395 58.200 0.345 0.000 1.010 207 S CB 0.749 64.269 63.200 0.534 0.000 0.877 207 S HN 0.019 nan 8.310 nan 0.000 0.549 208 D N 0.971 121.312 120.400 -0.099 0.000 2.645 208 D HA 0.546 5.187 4.640 0.001 0.000 0.228 208 D C -2.973 172.617 176.300 -1.184 0.000 1.148 208 D CA -1.531 52.231 54.000 -0.397 0.000 0.860 208 D CB 1.978 42.644 40.800 -0.225 0.000 1.548 208 D HN 0.274 nan 8.370 nan 0.000 0.460 209 P HA 0.284 nan 4.420 nan 0.000 0.277 209 P C -0.886 175.874 177.300 -0.900 0.000 1.240 209 P CA -0.146 62.124 63.100 -1.383 0.000 0.798 209 P CB 0.827 31.633 31.700 -1.490 0.000 0.979 210 D N 0.878 120.892 120.400 -0.645 0.000 2.764 210 D HA 0.106 4.747 4.640 0.001 0.000 0.227 210 D C 0.538 176.915 176.300 0.127 0.000 1.347 210 D CA -0.444 53.425 54.000 -0.217 0.000 0.953 210 D CB 1.289 41.997 40.800 -0.154 0.000 1.476 210 D HN 0.059 nan 8.370 nan 0.000 0.585 211 K N 1.439 121.983 120.400 0.241 0.000 2.032 211 K HA -0.134 4.187 4.320 0.001 0.000 0.209 211 K C 0.573 177.249 176.600 0.126 0.000 1.048 211 K CA 1.333 57.785 56.287 0.275 0.000 0.927 211 K CB 0.201 32.807 32.500 0.177 0.000 0.712 211 K HN 0.349 nan 8.250 nan 0.000 0.441 212 D N 0.264 120.706 120.400 0.070 0.000 2.347 212 D HA -0.023 4.618 4.640 0.001 0.000 0.215 212 D C 0.258 176.580 176.300 0.037 0.000 0.976 212 D CA 0.419 54.443 54.000 0.040 0.000 0.884 212 D CB 0.074 40.887 40.800 0.022 0.000 0.915 212 D HN -0.106 nan 8.370 nan 0.000 0.526 213 V N 1.019 120.960 119.914 0.044 0.000 2.607 213 V HA 0.155 4.275 4.120 0.001 0.000 0.289 213 V C 0.154 176.269 176.094 0.036 0.000 1.053 213 V CA -0.328 61.994 62.300 0.036 0.000 0.996 213 V CB 1.549 33.385 31.823 0.021 0.000 0.995 213 V HN -0.036 nan 8.190 nan 0.000 0.476 214 Q N 3.044 122.859 119.800 0.026 0.000 2.381 214 Q HA 0.588 4.928 4.340 0.001 0.000 0.263 214 Q C 0.589 176.588 176.000 -0.002 0.000 1.030 214 Q CA 0.328 56.136 55.803 0.009 0.000 0.772 214 Q CB 1.715 30.460 28.738 0.013 0.000 1.232 214 Q HN 1.097 nan 8.270 nan 0.000 0.476 215 G N 2.093 110.853 108.800 -0.066 0.000 2.754 215 G HA2 -0.254 3.706 3.960 0.001 0.000 0.241 215 G HA3 -0.254 3.706 3.960 0.001 0.000 0.241 215 G C -1.498 173.248 174.900 -0.256 0.000 1.281 215 G CA -0.651 44.371 45.100 -0.130 0.000 0.971 215 G HN 0.546 nan 8.290 nan 0.000 0.569 216 W N 1.999 123.341 121.300 0.070 0.000 2.393 216 W HA 0.622 5.283 4.660 0.001 0.000 0.315 216 W C 0.555 177.157 176.519 0.138 0.000 1.009 216 W CA -0.002 57.393 57.345 0.083 0.000 1.313 216 W CB 1.746 31.169 29.460 -0.062 0.000 1.269 216 W HN 0.875 nan 8.180 nan 0.000 0.420 217 G N 1.537 110.554 108.800 0.362 0.000 2.552 217 G HA2 0.480 4.440 3.960 0.001 0.000 0.324 217 G HA3 0.480 4.440 3.960 0.001 0.000 0.324 217 G C -0.768 174.311 174.900 0.298 0.000 1.217 217 G CA -0.794 44.467 45.100 0.267 0.000 0.989 217 G HN 0.384 nan 8.290 nan 0.000 0.490 218 E N 0.327 120.631 120.200 0.172 0.000 2.392 218 E HA 0.012 4.362 4.350 0.001 0.000 0.264 218 E C -0.214 176.417 176.600 0.052 0.000 1.024 218 E CA -0.172 56.279 56.400 0.083 0.000 0.903 218 E CB 0.779 30.499 29.700 0.032 0.000 0.963 218 E HN 0.333 nan 8.360 nan 0.000 0.432 219 N N 2.146 120.846 118.700 -0.000 0.000 2.434 219 N HA -0.006 4.734 4.740 0.001 0.000 0.272 219 N C -0.156 175.349 175.510 -0.009 0.000 1.040 219 N CA -0.056 52.999 53.050 0.009 0.000 0.956 219 N CB 1.380 39.885 38.487 0.029 0.000 1.108 219 N HN 0.407 nan 8.380 nan 0.000 0.481 220 D N 2.152 122.553 120.400 0.001 0.000 2.354 220 D HA -0.048 4.592 4.640 0.001 0.000 0.216 220 D C 1.400 177.707 176.300 0.011 0.000 0.970 220 D CA 1.076 55.076 54.000 0.000 0.000 0.905 220 D CB 0.376 41.174 40.800 -0.003 0.000 0.903 220 D HN 0.501 nan 8.370 nan 0.000 0.508 221 R N -1.213 119.306 120.500 0.031 0.000 2.235 221 R HA 0.106 4.446 4.340 0.001 0.000 0.213 221 R C 1.590 177.881 176.300 -0.015 0.000 1.059 221 R CA 0.769 56.908 56.100 0.065 0.000 0.997 221 R CB 0.188 30.604 30.300 0.194 0.000 0.884 221 R HN 0.202 nan 8.270 nan 0.000 0.462 222 G N 0.658 109.419 108.800 -0.066 0.000 2.157 222 G HA2 -0.240 3.721 3.960 0.001 0.000 0.248 222 G HA3 -0.240 3.721 3.960 0.001 0.000 0.248 222 G C -0.210 174.558 174.900 -0.220 0.000 0.979 222 G CA 0.166 45.195 45.100 -0.118 0.000 0.650 222 G HN 0.330 nan 8.290 nan 0.000 0.529 223 V N -1.437 118.314 119.914 -0.272 0.000 3.012 223 V HA 0.848 4.969 4.120 0.001 0.000 0.307 223 V C 0.536 176.445 176.094 -0.308 0.000 1.166 223 V CA 1.058 63.104 62.300 -0.422 0.000 0.974 223 V CB 1.447 32.774 31.823 -0.826 0.000 1.040 223 V HN 2.314 nan 8.190 nan 0.000 0.428 224 S N 3.512 118.998 115.700 -0.357 0.000 3.443 224 S HA -0.141 4.329 4.470 0.001 0.000 0.635 224 S C -0.592 173.751 174.600 -0.427 0.000 2.555 224 S CA 1.395 59.438 58.200 -0.261 0.000 2.778 224 S CB -1.110 62.169 63.200 0.133 0.000 0.331 224 S HN 1.568 nan 8.310 nan 0.000 1.765 225 F N 0.491 120.522 119.950 0.135 0.000 2.671 225 F HA 0.720 5.247 4.527 0.001 0.000 0.373 225 F C 0.858 176.790 175.800 0.219 0.000 1.122 225 F CA 0.172 58.294 58.000 0.204 0.000 1.082 225 F CB 1.175 40.363 39.000 0.313 0.000 1.399 225 F HN 0.737 nan 8.300 nan 0.000 0.509 226 T N -0.767 114.046 114.554 0.431 0.000 2.887 226 T HA 0.758 5.108 4.350 0.001 0.000 0.288 226 T C -1.002 173.779 174.700 0.134 0.000 1.021 226 T CA -0.682 61.479 62.100 0.102 0.000 1.000 226 T CB 1.317 70.165 68.868 -0.033 0.000 1.034 226 T HN 0.476 nan 8.240 nan 0.000 0.467 227 F N -0.433 119.486 119.950 -0.052 0.000 2.579 227 F HA 0.933 5.460 4.527 0.001 0.000 0.324 227 F C 0.316 175.989 175.800 -0.212 0.000 1.058 227 F CA -1.277 56.453 58.000 -0.451 0.000 0.944 227 F CB 1.092 39.536 39.000 -0.926 0.000 1.245 227 F HN 0.895 nan 8.300 nan 0.000 0.477 228 G N -0.428 108.421 108.800 0.080 0.000 2.601 228 G HA2 0.501 4.461 3.960 0.001 0.000 0.317 228 G HA3 0.501 4.461 3.960 0.001 0.000 0.317 228 G C 0.325 175.413 174.900 0.314 0.000 1.246 228 G CA -0.711 44.528 45.100 0.231 0.000 1.012 228 G HN 1.054 nan 8.290 nan 0.000 0.494 229 A N -0.806 122.117 122.820 0.172 0.000 2.067 229 A HA 0.034 4.355 4.320 0.001 0.000 0.219 229 A C 2.015 179.570 177.584 -0.048 0.000 1.158 229 A CA 2.063 54.046 52.037 -0.091 0.000 0.661 229 A CB -0.354 18.421 19.000 -0.375 0.000 0.801 229 A HN 0.632 nan 8.150 nan 0.000 0.452 230 E N -0.004 120.175 120.200 -0.036 0.000 2.047 230 E HA -0.097 4.254 4.350 0.001 0.000 0.191 230 E C 1.807 178.376 176.600 -0.052 0.000 0.987 230 E CA 1.256 57.626 56.400 -0.049 0.000 0.799 230 E CB -0.762 28.907 29.700 -0.051 0.000 0.752 230 E HN 0.321 nan 8.360 nan 0.000 0.449 231 V N 1.028 120.880 119.914 -0.104 0.000 2.332 231 V HA -0.259 3.862 4.120 0.001 0.000 0.248 231 V C 2.271 178.304 176.094 -0.103 0.000 1.055 231 V CA 1.478 63.672 62.300 -0.177 0.000 1.038 231 V CB -0.713 30.816 31.823 -0.490 0.000 0.651 231 V HN 0.126 nan 8.190 nan 0.000 0.450 232 V N 0.507 120.379 119.914 -0.070 0.000 2.233 232 V HA -0.295 3.825 4.120 0.001 0.000 0.247 232 V C 2.786 178.934 176.094 0.089 0.000 1.050 232 V CA 2.347 64.648 62.300 0.001 0.000 1.010 232 V CB -1.280 30.602 31.823 0.099 0.000 0.637 232 V HN 0.562 nan 8.190 nan 0.000 0.444 233 A N -0.301 122.549 122.820 0.049 0.000 1.877 233 A HA -0.262 4.059 4.320 0.001 0.000 0.216 233 A C 2.237 179.870 177.584 0.082 0.000 1.186 233 A CA 2.146 54.217 52.037 0.056 0.000 0.620 233 A CB -0.524 18.478 19.000 0.003 0.000 0.822 233 A HN 0.570 nan 8.150 nan 0.000 0.443 234 K N -1.868 118.567 120.400 0.058 0.000 2.280 234 K HA -0.071 4.250 4.320 0.001 0.000 0.202 234 K C 1.563 178.245 176.600 0.137 0.000 1.047 234 K CA 1.372 57.695 56.287 0.061 0.000 0.942 234 K CB -0.218 32.303 32.500 0.034 0.000 0.739 234 K HN 0.584 nan 8.250 nan 0.000 0.457 235 F N 0.764 120.723 119.950 0.015 0.000 2.220 235 F HA 0.067 4.595 4.527 0.001 0.000 0.290 235 F C 1.521 177.378 175.800 0.096 0.000 1.080 235 F CA 0.631 58.662 58.000 0.052 0.000 1.318 235 F CB -0.018 38.952 39.000 -0.051 0.000 1.063 235 F HN -0.191 nan 8.300 nan 0.000 0.498 236 L N -0.174 121.108 121.223 0.098 0.000 2.261 236 L HA -0.245 4.096 4.340 0.001 0.000 0.216 236 L C 2.368 179.214 176.870 -0.040 0.000 1.114 236 L CA 1.271 56.112 54.840 0.001 0.000 0.777 236 L CB -0.816 41.300 42.059 0.094 0.000 0.910 236 L HN 0.345 nan 8.230 nan 0.000 0.440 237 H N 0.042 119.060 119.070 -0.087 0.000 2.520 237 H HA -0.050 4.507 4.556 0.001 0.000 0.279 237 H C 2.066 177.296 175.328 -0.164 0.000 0.990 237 H CA 0.787 56.778 56.048 -0.095 0.000 1.288 237 H CB 0.596 30.321 29.762 -0.062 0.000 1.446 237 H HN 0.229 nan 8.280 nan 0.000 0.538 238 K N -0.152 120.168 120.400 -0.133 0.000 2.366 238 K HA -0.069 4.252 4.320 0.001 0.000 0.198 238 K C 0.365 176.563 176.600 -0.669 0.000 1.044 238 K CA 0.814 56.882 56.287 -0.365 0.000 0.973 238 K CB 0.242 32.490 32.500 -0.419 0.000 0.767 238 K HN 0.415 nan 8.250 nan 0.000 0.475 239 H N -0.646 118.224 119.070 -0.332 0.000 3.078 239 H HA 0.028 4.584 4.556 0.001 0.000 0.263 239 H C -0.640 174.548 175.328 -0.233 0.000 1.177 239 H CA -0.015 55.843 56.048 -0.317 0.000 1.128 239 H CB 0.590 30.051 29.762 -0.502 0.000 1.623 239 H HN 0.243 nan 8.280 nan 0.000 0.592 240 D N 1.484 121.790 120.400 -0.156 0.000 2.737 240 D HA -0.172 4.468 4.640 0.001 0.000 0.238 240 D C -0.801 175.450 176.300 -0.081 0.000 1.157 240 D CA 0.377 54.291 54.000 -0.143 0.000 0.694 240 D CB -1.353 39.373 40.800 -0.122 0.000 1.021 240 D HN 0.376 nan 8.370 nan 0.000 0.420 241 L N 0.403 121.582 121.223 -0.073 0.000 2.333 241 L HA 0.519 4.859 4.340 0.001 0.000 0.269 241 L C 1.051 177.927 176.870 0.010 0.000 1.010 241 L CA -0.924 53.908 54.840 -0.013 0.000 0.818 241 L CB 1.650 43.712 42.059 0.006 0.000 1.306 241 L HN -0.194 nan 8.230 nan 0.000 0.430 242 D N 0.656 121.081 120.400 0.041 0.000 2.441 242 D HA 0.305 4.945 4.640 0.001 0.000 0.210 242 D C -0.716 175.639 176.300 0.093 0.000 1.102 242 D CA 0.258 54.288 54.000 0.050 0.000 0.840 242 D CB 0.976 41.795 40.800 0.031 0.000 0.990 242 D HN 0.030 nan 8.370 nan 0.000 0.505 243 L N 0.312 121.610 121.223 0.125 0.000 2.506 243 L HA 0.495 4.836 4.340 0.001 0.000 0.257 243 L C -2.039 174.961 176.870 0.216 0.000 0.964 243 L CA -0.739 54.202 54.840 0.168 0.000 0.836 243 L CB 2.086 44.238 42.059 0.156 0.000 1.384 243 L HN -0.190 nan 8.230 nan 0.000 0.410 244 I N 3.441 124.153 120.570 0.237 0.000 2.410 244 I HA 0.383 4.554 4.170 0.001 0.000 0.286 244 I C -1.008 175.239 176.117 0.218 0.000 1.009 244 I CA -0.518 60.947 61.300 0.275 0.000 1.111 244 I CB 1.695 39.852 38.000 0.262 0.000 1.262 244 I HN 0.594 nan 8.210 nan 0.000 0.443 245 C N 7.764 127.166 119.300 0.170 0.000 2.298 245 C HA 0.825 5.285 4.460 0.001 0.000 0.323 245 C C -0.090 174.934 174.990 0.055 0.000 1.284 245 C CA -0.342 58.737 59.018 0.102 0.000 1.577 245 C CB -0.105 27.672 27.740 0.063 0.000 2.249 245 C HN 0.952 nan 8.230 nan 0.000 0.497 246 R N 4.742 125.267 120.500 0.042 0.000 2.781 246 R HA 0.930 5.271 4.340 0.001 0.000 0.269 246 R C -0.517 175.750 176.300 -0.054 0.000 1.025 246 R CA -0.189 55.905 56.100 -0.010 0.000 0.914 246 R CB 0.830 31.146 30.300 0.026 0.000 1.236 246 R HN 0.603 nan 8.270 nan 0.000 0.465 247 A N -0.601 122.131 122.820 -0.147 0.000 3.044 247 A HA 0.513 4.833 4.320 0.001 0.000 0.200 247 A C 0.256 177.725 177.584 -0.191 0.000 1.557 247 A CA 0.837 52.786 52.037 -0.147 0.000 1.647 247 A CB -0.715 18.201 19.000 -0.141 0.000 1.580 247 A HN 1.078 nan 8.150 nan 0.000 0.503 248 H N -1.392 117.376 119.070 -0.502 0.000 4.646 248 H HA -0.154 4.402 4.556 0.001 0.000 0.103 248 H C 0.003 175.229 175.328 -0.171 0.000 0.618 248 H CA 2.103 57.855 56.048 -0.493 0.000 1.198 248 H CB -0.987 28.387 29.762 -0.648 0.000 0.575 248 H HN 0.579 nan 8.280 nan 0.000 0.644 249 Q N 0.412 120.105 119.800 -0.179 0.000 2.337 249 Q HA 0.563 4.904 4.340 0.001 0.000 0.270 249 Q C -0.457 175.231 176.000 -0.520 0.000 1.043 249 Q CA -0.527 55.069 55.803 -0.346 0.000 0.794 249 Q CB 3.204 31.764 28.738 -0.297 0.000 1.281 249 Q HN 0.123 nan 8.270 nan 0.000 0.446 250 V N 2.600 121.924 119.914 -0.984 0.000 2.673 250 V HA 0.172 4.293 4.120 0.001 0.000 0.303 250 V C 0.328 175.959 176.094 -0.771 0.000 1.046 250 V CA -0.222 61.167 62.300 -1.519 0.000 1.126 250 V CB 0.329 31.198 31.823 -1.591 0.000 0.934 250 V HN 0.571 nan 8.190 nan 0.000 0.487 251 V N 1.211 120.760 119.914 -0.608 0.000 2.789 251 V HA 0.520 4.641 4.120 0.001 0.000 0.311 251 V C 0.769 176.710 176.094 -0.255 0.000 1.073 251 V CA -0.612 61.485 62.300 -0.339 0.000 0.921 251 V CB 1.770 33.435 31.823 -0.263 0.000 1.009 251 V HN 0.790 nan 8.190 nan 0.000 0.426 252 E N 1.338 121.428 120.200 -0.184 0.000 2.085 252 E HA -0.232 4.119 4.350 0.001 0.000 0.194 252 E C 1.029 177.571 176.600 -0.097 0.000 0.994 252 E CA 2.221 58.554 56.400 -0.111 0.000 0.801 252 E CB 0.249 29.900 29.700 -0.082 0.000 0.743 252 E HN 0.934 nan 8.360 nan 0.000 0.453 253 D N -2.080 118.229 120.400 -0.152 0.000 2.354 253 D HA 0.094 4.735 4.640 0.001 0.000 0.209 253 D C 1.153 177.431 176.300 -0.038 0.000 1.015 253 D CA 0.925 54.850 54.000 -0.125 0.000 0.867 253 D CB 1.056 41.695 40.800 -0.267 0.000 0.933 253 D HN 0.424 nan 8.370 nan 0.000 0.520 254 G N 0.421 109.188 108.800 -0.056 0.000 2.345 254 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 254 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 254 G C 0.090 175.012 174.900 0.037 0.000 1.058 254 G CA 0.197 45.322 45.100 0.042 0.000 0.632 254 G HN 0.365 nan 8.290 nan 0.000 0.508 255 Y N 0.489 120.616 120.300 -0.289 0.000 2.499 255 Y HA 0.891 5.441 4.550 0.001 0.000 0.347 255 Y C -0.541 175.064 175.900 -0.491 0.000 0.987 255 Y CA -1.963 55.840 58.100 -0.495 0.000 1.044 255 Y CB 1.604 39.457 38.460 -1.013 0.000 1.245 255 Y HN 0.264 nan 8.280 nan 0.000 0.461 256 E N 2.557 122.415 120.200 -0.570 0.000 2.321 256 E HA 0.410 4.760 4.350 0.001 0.000 0.281 256 E C -2.071 174.315 176.600 -0.356 0.000 0.910 256 E CA -0.679 55.429 56.400 -0.486 0.000 0.770 256 E CB 1.701 31.232 29.700 -0.282 0.000 1.225 256 E HN 0.595 nan 8.360 nan 0.000 0.417 257 F N 2.841 122.750 119.950 -0.068 0.000 2.377 257 F HA 0.580 5.108 4.527 0.001 0.000 0.328 257 F C -0.069 175.822 175.800 0.152 0.000 1.094 257 F CA -0.304 57.729 58.000 0.054 0.000 1.093 257 F CB 0.924 39.947 39.000 0.037 0.000 1.214 257 F HN 0.363 nan 8.300 nan 0.000 0.518 258 F N 0.652 120.748 119.950 0.244 0.000 2.645 258 F HA 0.560 5.087 4.527 0.001 0.000 0.310 258 F C -0.012 175.872 175.800 0.141 0.000 1.102 258 F CA -0.805 57.279 58.000 0.140 0.000 0.952 258 F CB 1.685 40.747 39.000 0.104 0.000 1.326 258 F HN 0.644 nan 8.300 nan 0.000 0.456 259 A N 3.077 125.296 122.820 -1.003 0.000 2.832 259 A HA -0.254 4.066 4.320 0.001 0.000 0.280 259 A C 0.474 177.920 177.584 -0.230 0.000 1.464 259 A CA 1.405 53.069 52.037 -0.623 0.000 0.804 259 A CB -2.661 16.123 19.000 -0.360 0.000 1.020 259 A HN 1.111 nan 8.150 nan 0.000 0.563 260 K N -2.207 118.088 120.400 -0.176 0.000 3.939 260 K HA -0.239 4.081 4.320 0.001 0.000 0.281 260 K C 0.666 177.210 176.600 -0.092 0.000 0.981 260 K CA 0.810 57.029 56.287 -0.113 0.000 0.833 260 K CB -1.446 30.984 32.500 -0.117 0.000 1.501 260 K HN 1.012 nan 8.250 nan 0.000 0.445 261 R N -1.445 119.035 120.500 -0.035 0.000 4.016 261 R HA -0.320 4.021 4.340 0.001 0.000 0.385 261 R C 0.757 177.152 176.300 0.160 0.000 1.158 261 R CA 1.810 57.898 56.100 -0.021 0.000 1.117 261 R CB -1.411 28.609 30.300 -0.467 0.000 1.635 261 R HN 0.652 nan 8.270 nan 0.000 0.560 262 Q N 0.340 120.213 119.800 0.121 0.000 2.472 262 Q HA 0.165 4.506 4.340 0.001 0.000 0.208 262 Q C 0.633 176.765 176.000 0.219 0.000 0.958 262 Q CA 0.755 56.638 55.803 0.133 0.000 0.932 262 Q CB 0.326 29.106 28.738 0.069 0.000 1.007 262 Q HN 0.391 nan 8.270 nan 0.000 0.508 263 L N -0.884 120.524 121.223 0.309 0.000 2.505 263 L HA 0.565 4.906 4.340 0.001 0.000 0.259 263 L C -1.840 175.248 176.870 0.364 0.000 0.952 263 L CA -0.780 54.266 54.840 0.342 0.000 0.840 263 L CB 2.241 44.549 42.059 0.414 0.000 1.358 263 L HN -0.266 nan 8.230 nan 0.000 0.409 264 V N 2.657 122.715 119.914 0.240 0.000 2.823 264 V HA 0.686 4.806 4.120 0.001 0.000 0.312 264 V C -0.604 175.505 176.094 0.025 0.000 1.072 264 V CA -0.039 62.298 62.300 0.061 0.000 0.937 264 V CB 2.571 34.384 31.823 -0.016 0.000 1.013 264 V HN 0.871 nan 8.190 nan 0.000 0.430 265 T N 7.306 121.819 114.554 -0.069 0.000 2.779 265 T HA 0.586 4.936 4.350 0.001 0.000 0.280 265 T C -0.624 174.037 174.700 -0.064 0.000 0.987 265 T CA -0.198 61.866 62.100 -0.059 0.000 0.966 265 T CB 0.805 69.618 68.868 -0.091 0.000 0.933 265 T HN 0.502 nan 8.240 nan 0.000 0.442 266 L N 3.772 124.984 121.223 -0.018 0.000 2.322 266 L HA 0.643 4.984 4.340 0.001 0.000 0.281 266 L C -1.062 175.832 176.870 0.041 0.000 1.014 266 L CA -0.888 53.957 54.840 0.008 0.000 0.815 266 L CB 1.397 43.458 42.059 0.003 0.000 1.247 266 L HN 0.594 nan 8.230 nan 0.000 0.421 267 F N 1.342 121.218 119.950 -0.123 0.000 2.579 267 F HA 0.285 4.812 4.527 0.001 0.000 0.325 267 F C 0.611 176.350 175.800 -0.103 0.000 1.162 267 F CA -0.197 57.715 58.000 -0.147 0.000 0.946 267 F CB 1.949 40.813 39.000 -0.226 0.000 1.211 267 F HN 0.359 nan 8.300 nan 0.000 0.447 268 S N 3.344 118.829 115.700 -0.358 0.000 2.556 268 S HA 0.325 4.795 4.470 0.001 0.000 0.216 268 S C 0.491 175.003 174.600 -0.147 0.000 0.970 268 S CA 0.208 58.294 58.200 -0.190 0.000 0.912 268 S CB 0.343 63.441 63.200 -0.171 0.000 0.790 268 S HN 0.599 nan 8.310 nan 0.000 0.504 269 A N 3.354 126.031 122.820 -0.240 0.000 2.341 269 A HA 0.615 4.936 4.320 0.001 0.000 0.326 269 A C -2.879 174.850 177.584 0.243 0.000 1.402 269 A CA -1.867 50.175 52.037 0.008 0.000 0.957 269 A CB 0.135 19.143 19.000 0.013 0.000 1.151 269 A HN 0.048 nan 8.150 nan 0.000 0.533 270 P HA 0.106 nan 4.420 nan 0.000 0.266 270 P C -0.362 177.067 177.300 0.215 0.000 1.195 270 P CA 0.431 63.634 63.100 0.173 0.000 0.768 270 P CB 0.135 31.903 31.700 0.113 0.000 0.838 271 N N 0.356 119.190 118.700 0.224 0.000 2.671 271 N HA -0.274 4.466 4.740 0.001 0.000 0.261 271 N C 0.434 176.148 175.510 0.340 0.000 1.053 271 N CA 0.455 53.661 53.050 0.260 0.000 0.732 271 N CB -2.489 36.102 38.487 0.174 0.000 0.887 271 N HN 0.566 nan 8.380 nan 0.000 0.546 272 Y N -0.778 119.656 120.300 0.222 0.000 2.221 272 Y HA -0.398 4.153 4.550 0.001 0.000 0.280 272 Y C 1.077 177.096 175.900 0.198 0.000 1.225 272 Y CA 1.742 59.952 58.100 0.183 0.000 1.191 272 Y CB 0.114 38.455 38.460 -0.199 0.000 0.964 272 Y HN 0.598 nan 8.280 nan 0.000 0.530 273 C N -0.518 118.906 119.300 0.208 0.000 3.613 273 C HA 0.399 4.860 4.460 0.001 0.000 0.277 273 C C 1.121 176.153 174.990 0.070 0.000 2.235 273 C CA -0.049 58.984 59.018 0.026 0.000 1.657 273 C CB 0.262 27.958 27.740 -0.074 0.000 3.412 273 C HN 0.815 nan 8.230 nan 0.000 0.432 274 G N 2.118 110.994 108.800 0.127 0.000 2.153 274 G HA2 -0.285 3.675 3.960 0.001 0.000 0.252 274 G HA3 -0.285 3.675 3.960 0.001 0.000 0.252 274 G C 0.172 175.084 174.900 0.020 0.000 0.994 274 G CA 1.016 46.160 45.100 0.075 0.000 0.698 274 G HN 0.642 nan 8.290 nan 0.000 0.521 275 E N -1.179 119.028 120.200 0.012 0.000 2.685 275 E HA 0.620 4.971 4.350 0.001 0.000 0.208 275 E C 0.919 177.134 176.600 -0.641 0.000 0.996 275 E CA -0.363 55.860 56.400 -0.296 0.000 1.054 275 E CB 0.020 29.472 29.700 -0.413 0.000 1.075 275 E HN 0.406 nan 8.360 nan 0.000 0.460 276 F N -0.552 119.405 119.950 0.012 0.000 2.764 276 F HA 0.185 4.713 4.527 0.001 0.000 0.342 276 F C 0.322 176.121 175.800 -0.002 0.000 0.873 276 F CA -0.147 57.853 58.000 -0.000 0.000 1.086 276 F CB 0.783 39.785 39.000 0.003 0.000 0.937 276 F HN -0.120 nan 8.300 nan 0.000 0.623 277 D N 1.503 122.005 120.400 0.171 0.000 3.039 277 D HA -0.173 4.467 4.640 0.001 0.000 0.222 277 D C -0.365 175.997 176.300 0.103 0.000 1.179 277 D CA 0.995 55.057 54.000 0.105 0.000 0.880 277 D CB -1.831 39.002 40.800 0.056 0.000 1.115 277 D HN 0.474 nan 8.370 nan 0.000 0.416 278 N N 0.364 119.146 118.700 0.137 0.000 2.467 278 N HA 0.414 5.154 4.740 0.001 0.000 0.262 278 N C 0.053 175.607 175.510 0.073 0.000 1.234 278 N CA 0.105 53.199 53.050 0.073 0.000 0.952 278 N CB 1.086 39.580 38.487 0.011 0.000 1.158 278 N HN 0.080 nan 8.380 nan 0.000 0.463 279 A N -0.095 122.753 122.820 0.047 0.000 2.252 279 A HA 0.722 5.043 4.320 0.001 0.000 0.305 279 A C 0.433 178.059 177.584 0.070 0.000 1.097 279 A CA -0.296 51.774 52.037 0.054 0.000 0.849 279 A CB 0.195 19.219 19.000 0.040 0.000 1.142 279 A HN 0.817 nan 8.150 nan 0.000 0.499 280 G N -1.146 107.685 108.800 0.051 0.000 2.400 280 G HA2 0.684 4.644 3.960 0.001 0.000 0.333 280 G HA3 0.684 4.644 3.960 0.001 0.000 0.333 280 G C -0.392 174.505 174.900 -0.005 0.000 1.143 280 G CA 0.225 45.350 45.100 0.042 0.000 0.914 280 G HN 1.393 nan 8.290 nan 0.000 0.480 281 A N 1.621 124.445 122.820 0.006 0.000 2.430 281 A HA 0.922 5.242 4.320 0.001 0.000 0.300 281 A C -0.588 176.975 177.584 -0.035 0.000 1.124 281 A CA -0.844 51.195 52.037 0.003 0.000 0.766 281 A CB 2.059 21.116 19.000 0.096 0.000 1.328 281 A HN 1.115 nan 8.150 nan 0.000 0.424 282 M N 1.465 121.048 119.600 -0.029 0.000 2.322 282 M HA 0.526 5.006 4.480 0.001 0.000 0.285 282 M C -1.962 174.305 176.300 -0.055 0.000 1.119 282 M CA -0.316 54.942 55.300 -0.069 0.000 0.953 282 M CB 1.721 34.250 32.600 -0.118 0.000 1.701 282 M HN 0.810 nan 8.290 nan 0.000 0.479 283 M N 3.976 123.520 119.600 -0.094 0.000 2.055 283 M HA 0.386 4.867 4.480 0.001 0.000 0.347 283 M C -1.010 175.127 176.300 -0.271 0.000 1.123 283 M CA -0.133 55.022 55.300 -0.241 0.000 1.035 283 M CB 1.003 33.494 32.600 -0.180 0.000 1.484 283 M HN 0.744 nan 8.290 nan 0.000 0.428 284 S N 3.558 119.080 115.700 -0.297 0.000 2.505 284 S HA 0.348 4.819 4.470 0.001 0.000 0.276 284 S C -0.425 174.030 174.600 -0.241 0.000 1.274 284 S CA -0.647 57.413 58.200 -0.232 0.000 1.053 284 S CB 0.657 63.752 63.200 -0.176 0.000 0.919 284 S HN 0.580 nan 8.310 nan 0.000 0.490 285 V N 4.469 124.269 119.914 -0.190 0.000 2.340 285 V HA 0.205 4.326 4.120 0.001 0.000 0.277 285 V C -0.188 175.834 176.094 -0.120 0.000 1.017 285 V CA -1.089 61.117 62.300 -0.156 0.000 0.820 285 V CB 1.047 32.787 31.823 -0.139 0.000 1.028 285 V HN 0.933 nan 8.190 nan 0.000 0.436 286 D N 2.187 122.524 120.400 -0.104 0.000 2.371 286 D HA 0.010 4.651 4.640 0.001 0.000 0.242 286 D C 1.118 177.379 176.300 -0.065 0.000 1.218 286 D CA -0.418 53.534 54.000 -0.080 0.000 0.945 286 D CB 0.977 41.736 40.800 -0.068 0.000 1.137 286 D HN 0.527 nan 8.370 nan 0.000 0.464 287 E N -1.181 118.988 120.200 -0.052 0.000 2.267 287 E HA -0.210 4.141 4.350 0.001 0.000 0.197 287 E C 1.259 177.837 176.600 -0.038 0.000 0.998 287 E CA 1.486 57.861 56.400 -0.043 0.000 0.830 287 E CB -0.092 29.588 29.700 -0.034 0.000 0.751 287 E HN 0.658 nan 8.360 nan 0.000 0.491 288 T N -2.008 112.523 114.554 -0.039 0.000 3.129 288 T HA 0.048 4.399 4.350 0.001 0.000 0.251 288 T C 0.817 175.497 174.700 -0.034 0.000 1.117 288 T CA 0.222 62.302 62.100 -0.033 0.000 1.034 288 T CB -0.006 68.844 68.868 -0.030 0.000 0.968 288 T HN 0.189 nan 8.240 nan 0.000 0.526 289 L N -0.387 120.811 121.223 -0.043 0.000 3.754 289 L HA -0.077 4.263 4.340 0.001 0.000 0.410 289 L C 0.110 176.952 176.870 -0.047 0.000 1.230 289 L CA 0.454 55.268 54.840 -0.043 0.000 0.901 289 L CB -2.226 39.817 42.059 -0.027 0.000 1.982 289 L HN 0.567 nan 8.230 nan 0.000 0.822 290 M N 0.529 120.093 119.600 -0.059 0.000 2.111 290 M HA 0.476 4.957 4.480 0.001 0.000 0.351 290 M C -0.009 176.223 176.300 -0.113 0.000 1.214 290 M CA -0.353 54.908 55.300 -0.066 0.000 1.120 290 M CB 0.310 32.878 32.600 -0.054 0.000 1.443 290 M HN 0.228 nan 8.290 nan 0.000 0.429 291 C N 3.536 122.751 119.300 -0.141 0.000 2.369 291 C HA 0.851 5.312 4.460 0.001 0.000 0.358 291 C C 0.306 175.050 174.990 -0.409 0.000 1.274 291 C CA -0.698 58.150 59.018 -0.283 0.000 1.935 291 C CB -0.576 26.992 27.740 -0.287 0.000 2.431 291 C HN 0.916 nan 8.230 nan 0.000 0.545 292 S N 1.116 116.511 115.700 -0.509 0.000 2.634 292 S HA 0.823 5.293 4.470 0.001 0.000 0.296 292 S C -1.159 173.003 174.600 -0.729 0.000 1.104 292 S CA -0.619 57.289 58.200 -0.486 0.000 0.920 292 S CB 1.003 64.076 63.200 -0.211 0.000 1.111 292 S HN 0.474 nan 8.310 nan 0.000 0.493 293 F N 0.989 120.784 119.950 -0.258 0.000 2.443 293 F HA 0.387 4.914 4.527 0.001 0.000 0.369 293 F C 0.518 176.167 175.800 -0.251 0.000 1.090 293 F CA -0.592 57.179 58.000 -0.381 0.000 1.129 293 F CB 1.114 39.567 39.000 -0.912 0.000 1.367 293 F HN 0.517 nan 8.300 nan 0.000 0.465 294 Q N 3.401 123.170 119.800 -0.050 0.000 2.289 294 Q HA 0.373 4.713 4.340 0.001 0.000 0.273 294 Q C -0.341 175.529 176.000 -0.217 0.000 1.029 294 Q CA 0.313 56.072 55.803 -0.074 0.000 0.896 294 Q CB 1.406 30.136 28.738 -0.014 0.000 1.182 294 Q HN 0.581 nan 8.270 nan 0.000 0.385 295 I N 3.586 124.008 120.570 -0.247 0.000 2.404 295 I HA 0.229 4.400 4.170 0.001 0.000 0.293 295 I C -0.574 175.350 176.117 -0.321 0.000 0.992 295 I CA -0.767 60.419 61.300 -0.190 0.000 1.149 295 I CB 1.373 39.366 38.000 -0.011 0.000 1.315 295 I HN 0.417 nan 8.210 nan 0.000 0.446 296 L N 7.303 128.387 121.223 -0.231 0.000 2.314 296 L HA 0.308 4.649 4.340 0.001 0.000 0.275 296 L C 0.238 177.092 176.870 -0.026 0.000 1.068 296 L CA -0.683 54.064 54.840 -0.154 0.000 0.894 296 L CB 0.083 42.063 42.059 -0.132 0.000 1.275 296 L HN 0.459 nan 8.230 nan 0.000 0.432 297 K N 2.485 122.893 120.400 0.013 0.000 2.397 297 K HA 0.096 4.417 4.320 0.001 0.000 0.265 297 K C -1.718 174.915 176.600 0.055 0.000 0.982 297 K CA -0.976 55.337 56.287 0.044 0.000 0.931 297 K CB 0.675 33.210 32.500 0.059 0.000 0.943 297 K HN 0.166 nan 8.250 nan 0.000 0.501 298 P HA 0.059 nan 4.420 nan 0.000 0.199 298 P C -1.035 176.305 177.300 0.066 0.000 1.059 298 P CA 0.144 63.286 63.100 0.070 0.000 0.723 298 P CB 0.347 32.091 31.700 0.072 0.000 0.680 299 A N -0.950 121.906 122.820 0.059 0.000 2.549 299 A HA 0.482 4.802 4.320 0.001 0.000 0.306 299 A C -1.537 176.073 177.584 0.044 0.000 1.053 299 A CA -0.494 51.575 52.037 0.053 0.000 0.892 299 A CB 0.258 19.290 19.000 0.053 0.000 1.329 299 A HN 0.083 nan 8.150 nan 0.000 0.388 300 D N 0.000 120.423 120.400 0.039 0.000 6.856 300 D HA 0.000 4.641 4.640 0.001 0.000 0.175 300 D CA 0.000 54.019 54.000 0.031 0.000 0.868 300 D CB 0.000 40.818 40.800 0.030 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683