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 1it6_1_A DATA FIRST_RESID 7 DATA SEQUENCE LNIDSIIQRL LEVRGSKPGK NVQLQENEIR 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 SDPDKDVLGW GENDRGVSFT FGAEVVAKFL HKHDLDLICR AHQVVEDGYE DATA SEQUENCE FFAKRQLVTL FSAPNYCGEF DNAGAMMSVD ETLMCSFQIL KPA 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 0.000 176.820 176.870 -0.083 0.000 1.165 7 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 7 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 8 N N 4.922 123.575 118.700 -0.078 0.000 2.807 8 N HA 0.156 4.899 4.740 0.005 0.000 0.259 8 N C 1.172 176.624 175.510 -0.097 0.000 1.149 8 N CA -0.347 52.655 53.050 -0.079 0.000 1.042 8 N CB 0.418 38.866 38.487 -0.064 0.000 1.367 8 N HN 0.523 nan 8.380 nan 0.000 0.516 9 I N 0.933 121.433 120.570 -0.118 0.000 2.194 9 I HA -0.278 3.895 4.170 0.005 0.000 0.246 9 I C 1.219 177.245 176.117 -0.152 0.000 1.093 9 I CA 1.294 62.503 61.300 -0.150 0.000 1.355 9 I CB -0.382 37.509 38.000 -0.181 0.000 1.046 9 I HN 0.461 nan 8.210 nan 0.000 0.413 10 D N -0.202 120.122 120.400 -0.126 0.000 2.178 10 D HA -0.143 4.501 4.640 0.005 0.000 0.201 10 D C 2.312 178.555 176.300 -0.096 0.000 0.980 10 D CA 1.308 55.243 54.000 -0.108 0.000 0.842 10 D CB -0.003 40.748 40.800 -0.082 0.000 0.948 10 D HN 0.221 nan 8.370 nan 0.000 0.472 11 S N -0.082 115.567 115.700 -0.085 0.000 2.387 11 S HA -0.052 4.421 4.470 0.005 0.000 0.226 11 S C 2.125 176.678 174.600 -0.078 0.000 1.026 11 S CA 0.335 58.493 58.200 -0.070 0.000 0.972 11 S CB -0.091 63.074 63.200 -0.058 0.000 0.814 11 S HN 0.144 nan 8.310 nan 0.000 0.477 12 I N 1.155 121.666 120.570 -0.098 0.000 2.179 12 I HA -0.162 4.012 4.170 0.005 0.000 0.242 12 I C 2.144 178.182 176.117 -0.132 0.000 1.088 12 I CA 1.279 62.515 61.300 -0.107 0.000 1.357 12 I CB -0.344 37.582 38.000 -0.123 0.000 1.051 12 I HN 0.319 nan 8.210 nan 0.000 0.409 13 I N 0.244 120.706 120.570 -0.179 0.000 2.226 13 I HA -0.327 3.846 4.170 0.005 0.000 0.245 13 I C 2.597 178.626 176.117 -0.147 0.000 1.100 13 I CA 1.511 62.673 61.300 -0.230 0.000 1.374 13 I CB -0.442 37.383 38.000 -0.292 0.000 1.057 13 I HN 0.317 nan 8.210 nan 0.000 0.413 14 Q N 0.247 119.981 119.800 -0.110 0.000 2.084 14 Q HA -0.201 4.142 4.340 0.005 0.000 0.202 14 Q C 2.405 178.373 176.000 -0.054 0.000 0.978 14 Q CA 1.395 57.150 55.803 -0.080 0.000 0.844 14 Q CB -0.114 28.585 28.738 -0.066 0.000 0.898 14 Q HN 0.428 nan 8.270 nan 0.000 0.426 15 R N 0.169 120.640 120.500 -0.048 0.000 2.075 15 R HA -0.089 4.254 4.340 0.005 0.000 0.232 15 R C 2.241 178.540 176.300 -0.002 0.000 1.126 15 R CA 0.961 57.047 56.100 -0.022 0.000 0.963 15 R CB -0.177 30.109 30.300 -0.024 0.000 0.858 15 R HN 0.226 nan 8.270 nan 0.000 0.435 16 L N 0.373 121.587 121.223 -0.015 0.000 2.141 16 L HA -0.150 4.193 4.340 0.005 0.000 0.209 16 L C 2.032 178.974 176.870 0.121 0.000 1.094 16 L CA 1.035 55.900 54.840 0.042 0.000 0.763 16 L CB -0.128 41.937 42.059 0.010 0.000 0.908 16 L HN 0.210 nan 8.230 nan 0.000 0.437 17 L N -0.962 120.282 121.223 0.034 0.000 2.492 17 L HA -0.074 4.269 4.340 0.005 0.000 0.223 17 L C 2.294 179.173 176.870 0.015 0.000 1.132 17 L CA 0.050 54.900 54.840 0.015 0.000 0.850 17 L CB -0.222 41.781 42.059 -0.094 0.000 0.966 17 L HN 0.187 nan 8.230 nan 0.000 0.454 18 E N 0.838 121.053 120.200 0.025 0.000 2.153 18 E HA -0.177 4.177 4.350 0.005 0.000 0.194 18 E C 2.001 178.648 176.600 0.078 0.000 0.988 18 E CA 1.321 57.741 56.400 0.033 0.000 0.811 18 E CB -0.107 29.611 29.700 0.029 0.000 0.746 18 E HN 0.376 nan 8.360 nan 0.000 0.466 19 V N -0.937 119.051 119.914 0.123 0.000 3.383 19 V HA 0.006 4.129 4.120 0.005 0.000 0.272 19 V C 1.052 177.277 176.094 0.219 0.000 1.181 19 V CA 0.512 62.934 62.300 0.203 0.000 1.171 19 V CB -0.868 31.126 31.823 0.284 0.000 0.800 19 V HN 0.033 nan 8.190 nan 0.000 0.515 20 R N 0.810 121.388 120.500 0.129 0.000 2.756 20 R HA 0.333 4.676 4.340 0.005 0.000 0.264 20 R C 1.491 177.881 176.300 0.150 0.000 1.026 20 R CA 0.878 57.057 56.100 0.131 0.000 1.121 20 R CB -0.095 30.253 30.300 0.080 0.000 0.999 20 R HN 0.668 nan 8.270 nan 0.000 0.449 21 G N 0.866 109.762 108.800 0.160 0.000 2.233 21 G HA2 -0.305 3.658 3.960 0.005 0.000 0.270 21 G HA3 -0.305 3.658 3.960 0.005 0.000 0.270 21 G C 0.093 175.072 174.900 0.131 0.000 1.011 21 G CA 0.894 46.071 45.100 0.128 0.000 0.762 21 G HN 0.558 nan 8.290 nan 0.000 0.511 22 S N -0.639 115.175 115.700 0.190 0.000 2.759 22 S HA 0.717 5.190 4.470 0.005 0.000 0.310 22 S C 0.178 174.814 174.600 0.059 0.000 1.123 22 S CA -0.168 58.118 58.200 0.144 0.000 0.959 22 S CB 0.824 64.141 63.200 0.196 0.000 1.172 22 S HN 0.639 nan 8.310 nan 0.000 0.539 23 K N 1.626 122.005 120.400 -0.036 0.000 2.258 23 K HA 0.420 4.743 4.320 0.005 0.000 0.284 23 K C -3.028 173.308 176.600 -0.441 0.000 1.051 23 K CA -1.948 54.246 56.287 -0.156 0.000 0.923 23 K CB -0.244 32.208 32.500 -0.081 0.000 1.046 23 K HN 0.197 nan 8.250 nan 0.000 0.474 24 P HA -0.018 nan 4.420 nan 0.000 0.261 24 P C 0.696 177.706 177.300 -0.483 0.000 1.173 24 P CA 1.375 63.820 63.100 -1.093 0.000 0.760 24 P CB 0.352 31.774 31.700 -0.463 0.000 0.783 25 G N 2.189 110.810 108.800 -0.300 0.000 2.352 25 G HA2 -0.198 3.765 3.960 0.005 0.000 0.204 25 G HA3 -0.198 3.765 3.960 0.005 0.000 0.204 25 G C 0.247 175.206 174.900 0.098 0.000 1.004 25 G CA -0.219 44.883 45.100 0.002 0.000 0.648 25 G HN 0.666 nan 8.290 nan 0.000 0.491 26 K N 1.873 122.330 120.400 0.095 0.000 2.453 26 K HA 0.215 4.538 4.320 0.005 0.000 0.280 26 K C 0.183 176.935 176.600 0.255 0.000 1.045 26 K CA -0.089 56.301 56.287 0.173 0.000 1.059 26 K CB 0.064 32.678 32.500 0.190 0.000 0.901 26 K HN 0.305 nan 8.250 nan 0.000 0.475 27 N N 2.070 120.860 118.700 0.150 0.000 2.434 27 N HA 0.250 4.993 4.740 0.005 0.000 0.266 27 N C -1.093 174.467 175.510 0.083 0.000 1.223 27 N CA -0.381 52.735 53.050 0.110 0.000 0.972 27 N CB 1.512 40.041 38.487 0.070 0.000 1.207 27 N HN 0.211 nan 8.380 nan 0.000 0.525 28 V N 1.525 121.461 119.914 0.038 0.000 2.482 28 V HA 0.177 4.300 4.120 0.005 0.000 0.295 28 V C -0.392 175.726 176.094 0.041 0.000 1.026 28 V CA -0.666 61.649 62.300 0.025 0.000 0.856 28 V CB 1.402 33.212 31.823 -0.022 0.000 1.001 28 V HN 0.527 nan 8.190 nan 0.000 0.424 29 Q N 4.482 124.311 119.800 0.050 0.000 2.465 29 Q HA 0.561 4.904 4.340 0.005 0.000 0.237 29 Q C -0.809 175.251 176.000 0.100 0.000 1.051 29 Q CA 0.009 55.861 55.803 0.082 0.000 0.874 29 Q CB 0.830 29.581 28.738 0.022 0.000 1.207 29 Q HN 0.738 nan 8.270 nan 0.000 0.508 30 L N 1.901 123.210 121.223 0.142 0.000 2.453 30 L HA 0.267 4.610 4.340 0.005 0.000 0.261 30 L C 0.672 177.635 176.870 0.156 0.000 1.179 30 L CA -0.562 54.335 54.840 0.095 0.000 0.813 30 L CB 0.640 42.723 42.059 0.041 0.000 1.110 30 L HN 0.502 nan 8.230 nan 0.000 0.466 31 Q N 0.826 120.676 119.800 0.083 0.000 2.373 31 Q HA -0.026 4.318 4.340 0.005 0.000 0.255 31 Q C 0.809 176.861 176.000 0.087 0.000 0.980 31 Q CA -0.023 55.838 55.803 0.097 0.000 0.882 31 Q CB 1.197 29.957 28.738 0.036 0.000 1.249 31 Q HN 0.559 nan 8.270 nan 0.000 0.438 32 E N 2.498 122.785 120.200 0.144 0.000 2.085 32 E HA -0.303 4.050 4.350 0.005 0.000 0.194 32 E C 1.383 177.945 176.600 -0.063 0.000 0.994 32 E CA 1.684 58.108 56.400 0.040 0.000 0.801 32 E CB 0.068 29.853 29.700 0.140 0.000 0.743 32 E HN 0.729 nan 8.360 nan 0.000 0.453 33 N N 0.590 119.269 118.700 -0.034 0.000 2.223 33 N HA -0.221 4.523 4.740 0.005 0.000 0.185 33 N C 1.394 176.851 175.510 -0.087 0.000 1.016 33 N CA 1.392 54.405 53.050 -0.062 0.000 0.863 33 N CB -0.407 38.055 38.487 -0.041 0.000 0.983 33 N HN 0.362 nan 8.380 nan 0.000 0.429 34 E N 0.821 120.975 120.200 -0.076 0.000 2.047 34 E HA -0.027 4.327 4.350 0.005 0.000 0.191 34 E C 2.220 178.744 176.600 -0.127 0.000 0.987 34 E CA 0.973 57.320 56.400 -0.089 0.000 0.799 34 E CB -0.083 29.578 29.700 -0.064 0.000 0.752 34 E HN 0.381 nan 8.360 nan 0.000 0.449 35 I N 0.825 121.303 120.570 -0.154 0.000 2.179 35 I HA -0.285 3.888 4.170 0.005 0.000 0.242 35 I C 2.756 178.694 176.117 -0.298 0.000 1.088 35 I CA 1.090 62.264 61.300 -0.209 0.000 1.357 35 I CB -0.290 37.550 38.000 -0.266 0.000 1.051 35 I HN 0.031 nan 8.210 nan 0.000 0.409 36 R N 1.192 121.528 120.500 -0.273 0.000 2.091 36 R HA -0.160 4.183 4.340 0.005 0.000 0.238 36 R C 2.346 178.509 176.300 -0.229 0.000 1.136 36 R CA 1.776 57.711 56.100 -0.275 0.000 0.959 36 R CB -0.579 29.607 30.300 -0.189 0.000 0.856 36 R HN 0.431 nan 8.270 nan 0.000 0.437 37 G N 0.904 109.599 108.800 -0.176 0.000 2.421 37 G HA2 -0.244 3.720 3.960 0.005 0.000 0.216 37 G HA3 -0.244 3.720 3.960 0.005 0.000 0.216 37 G C 1.448 176.251 174.900 -0.161 0.000 1.171 37 G CA 0.836 45.847 45.100 -0.148 0.000 0.775 37 G HN 0.254 nan 8.290 nan 0.000 0.543 38 L N 0.047 121.168 121.223 -0.171 0.000 2.042 38 L HA -0.150 4.193 4.340 0.005 0.000 0.210 38 L C 3.072 179.840 176.870 -0.170 0.000 1.076 38 L CA 0.920 55.664 54.840 -0.159 0.000 0.749 38 L CB -0.635 41.347 42.059 -0.129 0.000 0.893 38 L HN 0.267 nan 8.230 nan 0.000 0.432 39 C N -0.193 118.962 119.300 -0.242 0.000 2.432 39 C HA -0.124 4.339 4.460 0.005 0.000 0.277 39 C C 2.744 177.636 174.990 -0.163 0.000 1.249 39 C CA 0.467 59.338 59.018 -0.246 0.000 1.725 39 C CB -0.772 26.692 27.740 -0.461 0.000 2.028 39 C HN 0.432 nan 8.230 nan 0.000 0.477 40 L N 0.302 121.424 121.223 -0.168 0.000 2.109 40 L HA -0.090 4.254 4.340 0.005 0.000 0.207 40 L C 2.755 179.553 176.870 -0.120 0.000 1.086 40 L CA 1.164 55.929 54.840 -0.125 0.000 0.760 40 L CB -0.709 41.280 42.059 -0.117 0.000 0.910 40 L HN 0.227 nan 8.230 nan 0.000 0.437 41 K N 0.401 120.717 120.400 -0.141 0.000 2.057 41 K HA -0.106 4.217 4.320 0.005 0.000 0.206 41 K C 2.429 178.900 176.600 -0.214 0.000 1.050 41 K CA 1.763 57.958 56.287 -0.153 0.000 0.935 41 K CB -0.196 32.213 32.500 -0.151 0.000 0.715 41 K HN 0.384 nan 8.250 nan 0.000 0.439 42 S N 0.662 116.204 115.700 -0.264 0.000 2.383 42 S HA -0.165 4.308 4.470 0.005 0.000 0.227 42 S C 2.156 176.379 174.600 -0.628 0.000 1.026 42 S CA 1.123 59.018 58.200 -0.509 0.000 0.981 42 S CB -0.328 62.620 63.200 -0.420 0.000 0.818 42 S HN 0.313 nan 8.310 nan 0.000 0.472 43 R N 1.563 121.942 120.500 -0.202 0.000 2.091 43 R HA -0.158 4.185 4.340 0.005 0.000 0.238 43 R C 2.471 178.762 176.300 -0.014 0.000 1.136 43 R CA 1.811 57.935 56.100 0.041 0.000 0.959 43 R CB -0.486 29.850 30.300 0.061 0.000 0.856 43 R HN 0.712 nan 8.270 nan 0.000 0.437 44 E N 0.345 120.496 120.200 -0.083 0.000 2.085 44 E HA -0.218 4.135 4.350 0.005 0.000 0.194 44 E C 1.976 178.538 176.600 -0.063 0.000 0.994 44 E CA 1.755 58.120 56.400 -0.057 0.000 0.801 44 E CB -0.108 29.548 29.700 -0.074 0.000 0.743 44 E HN 0.495 nan 8.360 nan 0.000 0.453 45 I N 0.160 120.629 120.570 -0.168 0.000 2.252 45 I HA -0.228 3.945 4.170 0.005 0.000 0.245 45 I C 1.994 178.092 176.117 -0.032 0.000 1.102 45 I CA 0.637 61.846 61.300 -0.151 0.000 1.385 45 I CB -0.317 37.526 38.000 -0.261 0.000 1.064 45 I HN 0.118 nan 8.210 nan 0.000 0.414 46 F N 1.080 121.064 119.950 0.056 0.000 2.126 46 F HA -0.208 4.322 4.527 0.005 0.000 0.299 46 F C 2.335 178.177 175.800 0.071 0.000 1.096 46 F CA 1.326 59.373 58.000 0.078 0.000 1.255 46 F CB -1.153 37.898 39.000 0.084 0.000 0.997 46 F HN -0.020 nan 8.300 nan 0.000 0.479 47 L N -0.302 121.059 121.223 0.231 0.000 2.275 47 L HA -0.159 4.184 4.340 0.005 0.000 0.215 47 L C 2.330 179.265 176.870 0.109 0.000 1.119 47 L CA 1.364 56.292 54.840 0.146 0.000 0.790 47 L CB -0.738 41.383 42.059 0.104 0.000 0.919 47 L HN 0.233 nan 8.230 nan 0.000 0.443 48 S N -2.091 113.667 115.700 0.097 0.000 2.528 48 S HA 0.032 4.505 4.470 0.005 0.000 0.219 48 S C 0.809 175.470 174.600 0.100 0.000 0.985 48 S CA -0.190 58.056 58.200 0.078 0.000 0.914 48 S CB 0.023 63.253 63.200 0.050 0.000 0.776 48 S HN 0.406 nan 8.310 nan 0.000 0.526 49 Q N 1.609 121.494 119.800 0.142 0.000 2.257 49 Q HA 0.512 4.855 4.340 0.005 0.000 0.262 49 Q C -2.786 173.302 176.000 0.146 0.000 0.997 49 Q CA -2.631 53.270 55.803 0.163 0.000 0.873 49 Q CB 0.813 29.695 28.738 0.240 0.000 1.312 49 Q HN 0.149 nan 8.270 nan 0.000 0.450 50 P HA -0.067 nan 4.420 nan 0.000 0.269 50 P C 0.039 177.392 177.300 0.089 0.000 1.211 50 P CA 0.302 63.455 63.100 0.089 0.000 0.781 50 P CB 0.600 32.341 31.700 0.067 0.000 0.877 51 I N 0.895 121.506 120.570 0.068 0.000 2.876 51 I HA -0.004 4.169 4.170 0.005 0.000 0.264 51 I C 0.272 176.411 176.117 0.037 0.000 1.204 51 I CA 0.620 61.953 61.300 0.054 0.000 1.485 51 I CB 0.208 38.238 38.000 0.049 0.000 1.103 51 I HN 0.109 nan 8.210 nan 0.000 0.446 52 L N 2.271 123.517 121.223 0.038 0.000 2.366 52 L HA 0.443 4.787 4.340 0.005 0.000 0.266 52 L C -0.662 176.213 176.870 0.008 0.000 1.010 52 L CA -0.533 54.322 54.840 0.025 0.000 0.879 52 L CB 0.885 42.976 42.059 0.054 0.000 1.228 52 L HN -0.077 nan 8.230 nan 0.000 0.439 53 L N 3.805 125.011 121.223 -0.028 0.000 2.456 53 L HA 0.237 4.580 4.340 0.005 0.000 0.272 53 L C 0.302 177.112 176.870 -0.101 0.000 1.189 53 L CA 0.228 55.022 54.840 -0.077 0.000 0.846 53 L CB 0.389 42.351 42.059 -0.162 0.000 1.111 53 L HN 0.551 nan 8.230 nan 0.000 0.475 54 E N 4.482 124.619 120.200 -0.106 0.000 2.149 54 E HA 0.452 4.805 4.350 0.005 0.000 0.255 54 E C -1.025 175.487 176.600 -0.146 0.000 0.888 54 E CA -0.287 56.061 56.400 -0.087 0.000 0.742 54 E CB 1.358 31.039 29.700 -0.032 0.000 1.164 54 E HN 0.411 nan 8.360 nan 0.000 0.422 55 L N 1.450 122.561 121.223 -0.187 0.000 2.331 55 L HA 0.546 4.889 4.340 0.005 0.000 0.268 55 L C 0.212 177.010 176.870 -0.120 0.000 1.015 55 L CA -0.934 53.772 54.840 -0.224 0.000 0.807 55 L CB 1.367 43.218 42.059 -0.347 0.000 1.293 55 L HN 0.365 nan 8.230 nan 0.000 0.451 56 E N 0.043 120.186 120.200 -0.094 0.000 2.266 56 E HA 0.611 4.964 4.350 0.005 0.000 0.268 56 E C -1.014 175.553 176.600 -0.055 0.000 0.879 56 E CA -0.828 55.540 56.400 -0.055 0.000 0.762 56 E CB 2.391 32.075 29.700 -0.028 0.000 1.199 56 E HN 0.652 nan 8.360 nan 0.000 0.422 57 A N 3.024 125.813 122.820 -0.053 0.000 2.287 57 A HA 0.493 4.816 4.320 0.005 0.000 0.273 57 A C -2.112 175.443 177.584 -0.049 0.000 1.091 57 A CA -1.086 50.914 52.037 -0.061 0.000 0.817 57 A CB -0.157 18.806 19.000 -0.062 0.000 1.069 57 A HN 0.409 nan 8.150 nan 0.000 0.492 58 P HA 0.522 nan 4.420 nan 0.000 0.278 58 P C -0.993 176.243 177.300 -0.107 0.000 1.238 58 P CA 0.040 63.088 63.100 -0.086 0.000 0.794 58 P CB 0.876 32.525 31.700 -0.086 0.000 0.955 59 L N -1.095 120.040 121.223 -0.147 0.000 2.710 59 L HA 0.621 4.964 4.340 0.005 0.000 0.260 59 L C -1.353 175.360 176.870 -0.263 0.000 0.993 59 L CA -1.149 53.575 54.840 -0.192 0.000 0.877 59 L CB 2.277 44.256 42.059 -0.133 0.000 1.461 59 L HN 0.104 nan 8.230 nan 0.000 0.413 60 K N 2.598 122.769 120.400 -0.383 0.000 2.182 60 K HA 0.685 5.008 4.320 0.005 0.000 0.262 60 K C -1.165 175.242 176.600 -0.321 0.000 0.957 60 K CA -0.532 55.515 56.287 -0.400 0.000 0.842 60 K CB 2.621 34.757 32.500 -0.606 0.000 1.099 60 K HN 0.570 nan 8.250 nan 0.000 0.438 61 I N 2.237 122.641 120.570 -0.278 0.000 2.433 61 I HA 0.308 4.481 4.170 0.005 0.000 0.292 61 I C -0.491 175.448 176.117 -0.296 0.000 1.001 61 I CA -0.887 60.253 61.300 -0.267 0.000 1.119 61 I CB 1.694 39.576 38.000 -0.196 0.000 1.289 61 I HN 0.499 nan 8.210 nan 0.000 0.438 62 C N 4.076 123.127 119.300 -0.415 0.000 2.507 62 C HA 0.766 5.229 4.460 0.005 0.000 0.319 62 C C 0.998 175.854 174.990 -0.222 0.000 1.208 62 C CA -0.484 58.305 59.018 -0.383 0.000 1.619 62 C CB 1.120 28.444 27.740 -0.694 0.000 2.230 62 C HN 0.974 nan 8.230 nan 0.000 0.492 63 G N 0.790 109.488 108.800 -0.171 0.000 2.630 63 G HA2 0.407 4.370 3.960 0.005 0.000 0.223 63 G HA3 0.407 4.370 3.960 0.005 0.000 0.223 63 G C -0.762 173.977 174.900 -0.267 0.000 1.434 63 G CA -0.229 44.761 45.100 -0.184 0.000 1.057 63 G HN 0.747 nan 8.290 nan 0.000 0.570 64 D N -0.023 120.075 120.400 -0.503 0.000 2.525 64 D HA 0.070 4.713 4.640 0.005 0.000 0.235 64 D C 1.061 176.996 176.300 -0.608 0.000 1.137 64 D CA -0.016 53.557 54.000 -0.711 0.000 0.868 64 D CB 1.277 41.423 40.800 -1.088 0.000 1.180 64 D HN 0.017 nan 8.370 nan 0.000 0.465 65 I N 0.930 121.230 120.570 -0.449 0.000 3.565 65 I HA -0.057 4.116 4.170 0.005 0.000 0.287 65 I C 0.533 176.602 176.117 -0.080 0.000 1.193 65 I CA 0.275 61.463 61.300 -0.186 0.000 1.402 65 I CB -0.725 37.264 38.000 -0.019 0.000 1.284 65 I HN 0.465 nan 8.210 nan 0.000 0.454 66 H N 1.895 120.898 119.070 -0.112 0.000 2.592 66 H HA -0.166 4.394 4.556 0.006 0.000 0.323 66 H C 1.570 176.932 175.328 0.057 0.000 1.117 66 H CA 0.836 56.862 56.048 -0.037 0.000 1.120 66 H CB -1.632 28.164 29.762 0.055 0.000 1.561 66 H HN 0.627 nan 8.280 nan 0.000 0.409 67 G N 0.807 109.693 108.800 0.143 0.000 2.180 67 G HA2 -0.376 3.587 3.960 0.005 0.000 0.263 67 G HA3 -0.376 3.587 3.960 0.005 0.000 0.263 67 G C 0.523 175.552 174.900 0.216 0.000 0.989 67 G CA 0.708 45.911 45.100 0.172 0.000 0.692 67 G HN 0.622 nan 8.290 nan 0.000 0.526 68 Q N -0.411 119.513 119.800 0.207 0.000 3.181 68 Q HA 0.348 4.691 4.340 0.005 0.000 0.293 68 Q C 1.171 177.310 176.000 0.232 0.000 1.406 68 Q CA -0.772 55.166 55.803 0.226 0.000 1.026 68 Q CB 0.012 28.868 28.738 0.197 0.000 1.630 68 Q HN 0.539 nan 8.270 nan 0.000 0.553 69 Y N 0.680 121.055 120.300 0.125 0.000 2.102 69 Y HA -0.368 4.185 4.550 0.005 0.000 0.280 69 Y C 0.991 176.862 175.900 -0.049 0.000 1.178 69 Y CA 1.931 60.045 58.100 0.025 0.000 1.146 69 Y CB -0.036 38.411 38.460 -0.022 0.000 0.968 69 Y HN 0.483 nan 8.280 nan 0.000 0.504 70 Y N -0.006 120.334 120.300 0.066 0.000 2.421 70 Y HA -0.194 4.360 4.550 0.006 0.000 0.292 70 Y C 2.274 178.168 175.900 -0.010 0.000 1.136 70 Y CA 1.497 59.591 58.100 -0.010 0.000 1.255 70 Y CB -0.299 38.210 38.460 0.082 0.000 0.991 70 Y HN 0.209 nan 8.280 nan 0.000 0.552 71 D N -0.606 119.862 120.400 0.112 0.000 2.213 71 D HA -0.094 4.549 4.640 0.005 0.000 0.205 71 D C 2.129 178.416 176.300 -0.023 0.000 0.961 71 D CA 0.550 54.595 54.000 0.074 0.000 0.853 71 D CB -0.171 40.687 40.800 0.097 0.000 0.967 71 D HN 0.282 nan 8.370 nan 0.000 0.496 72 L N 1.066 122.233 121.223 -0.093 0.000 2.046 72 L HA -0.102 4.241 4.340 0.005 0.000 0.208 72 L C 2.140 178.858 176.870 -0.254 0.000 1.077 72 L CA 1.335 56.054 54.840 -0.202 0.000 0.747 72 L CB -0.538 41.429 42.059 -0.154 0.000 0.896 72 L HN -0.037 nan 8.230 nan 0.000 0.432 73 L N -0.912 120.187 121.223 -0.206 0.000 2.046 73 L HA -0.187 4.156 4.340 0.005 0.000 0.208 73 L C 2.788 179.682 176.870 0.040 0.000 1.077 73 L CA 1.208 56.028 54.840 -0.033 0.000 0.747 73 L CB -0.581 41.389 42.059 -0.149 0.000 0.896 73 L HN 0.254 nan 8.230 nan 0.000 0.432 74 R N -0.050 120.479 120.500 0.048 0.000 2.096 74 R HA -0.120 4.224 4.340 0.005 0.000 0.235 74 R C 2.301 178.704 176.300 0.172 0.000 1.127 74 R CA 1.094 57.290 56.100 0.159 0.000 0.968 74 R CB -0.340 30.088 30.300 0.213 0.000 0.861 74 R HN 0.365 nan 8.270 nan 0.000 0.440 75 L N -0.394 120.827 121.223 -0.003 0.000 2.017 75 L HA -0.193 4.150 4.340 0.005 0.000 0.208 75 L C 2.206 179.028 176.870 -0.081 0.000 1.073 75 L CA 1.368 56.170 54.840 -0.064 0.000 0.745 75 L CB -0.431 41.482 42.059 -0.244 0.000 0.894 75 L HN 0.084 nan 8.230 nan 0.000 0.432 76 F N 0.223 120.039 119.950 -0.224 0.000 2.216 76 F HA -0.207 4.324 4.527 0.005 0.000 0.300 76 F C 2.593 177.981 175.800 -0.685 0.000 1.085 76 F CA 1.266 58.904 58.000 -0.603 0.000 1.326 76 F CB -0.604 37.681 39.000 -1.192 0.000 1.027 76 F HN 0.185 nan 8.300 nan 0.000 0.497 77 E N -0.840 119.221 120.200 -0.233 0.000 2.051 77 E HA -0.232 4.121 4.350 0.005 0.000 0.192 77 E C 2.074 178.588 176.600 -0.144 0.000 0.991 77 E CA 1.441 57.781 56.400 -0.099 0.000 0.799 77 E CB -0.245 29.424 29.700 -0.052 0.000 0.748 77 E HN 0.452 nan 8.360 nan 0.000 0.449 78 Y N -0.859 119.450 120.300 0.016 0.000 2.286 78 Y HA 0.057 4.610 4.550 0.005 0.000 0.293 78 Y C 2.309 178.223 175.900 0.024 0.000 1.124 78 Y CA 1.115 59.230 58.100 0.025 0.000 1.178 78 Y CB -0.021 38.447 38.460 0.014 0.000 1.010 78 Y HN 0.140 nan 8.280 nan 0.000 0.536 79 G N -0.971 107.934 108.800 0.176 0.000 2.838 79 G HA2 0.376 4.339 3.960 0.005 0.000 0.210 79 G HA3 0.376 4.339 3.960 0.005 0.000 0.210 79 G C 0.352 175.333 174.900 0.137 0.000 1.153 79 G CA 0.406 45.592 45.100 0.143 0.000 0.778 79 G HN 0.547 nan 8.290 nan 0.000 0.539 80 G N -0.754 108.122 108.800 0.127 0.000 3.055 80 G HA2 -0.054 3.909 3.960 0.005 0.000 0.686 80 G HA3 -0.054 3.909 3.960 0.005 0.000 0.686 80 G C -0.456 174.542 174.900 0.163 0.000 1.087 80 G CA -0.960 44.218 45.100 0.129 0.000 0.779 80 G HN 0.220 nan 8.290 nan 0.000 0.599 81 F N 2.645 122.658 119.950 0.106 0.000 2.459 81 F HA 0.440 4.970 4.527 0.005 0.000 0.346 81 F C -1.087 174.625 175.800 -0.147 0.000 1.128 81 F CA -1.245 56.709 58.000 -0.077 0.000 1.268 81 F CB 0.831 39.773 39.000 -0.098 0.000 1.161 81 F HN 0.280 nan 8.300 nan 0.000 0.583 82 P HA 0.014 nan 4.420 nan 0.000 0.269 82 P C -2.095 174.990 177.300 -0.359 0.000 1.209 82 P CA -0.750 62.143 63.100 -0.345 0.000 0.776 82 P CB 0.200 31.493 31.700 -0.679 0.000 0.876 83 P HA 0.133 nan 4.420 nan 0.000 0.254 83 P C 0.406 177.575 177.300 -0.217 0.000 1.494 83 P CA 0.315 63.078 63.100 -0.562 0.000 0.961 83 P CB 0.248 31.476 31.700 -0.787 0.000 1.493 84 E N -0.103 120.034 120.200 -0.105 0.000 2.265 84 E HA -0.012 4.342 4.350 0.005 0.000 0.196 84 E C 0.124 176.693 176.600 -0.052 0.000 0.996 84 E CA 0.741 57.115 56.400 -0.044 0.000 0.832 84 E CB 0.115 29.823 29.700 0.014 0.000 0.756 84 E HN 0.241 nan 8.360 nan 0.000 0.491 85 S N -0.390 115.278 115.700 -0.053 0.000 2.546 85 S HA 0.293 4.766 4.470 0.005 0.000 0.274 85 S C -0.888 173.624 174.600 -0.147 0.000 1.121 85 S CA -0.888 57.220 58.200 -0.153 0.000 0.887 85 S CB 1.740 64.765 63.200 -0.292 0.000 1.094 85 S HN 0.097 nan 8.310 nan 0.000 0.474 86 N N 0.580 119.175 118.700 -0.174 0.000 2.518 86 N HA 0.464 5.207 4.740 0.005 0.000 0.283 86 N C -1.569 173.828 175.510 -0.189 0.000 1.119 86 N CA -0.165 52.864 53.050 -0.035 0.000 0.983 86 N CB 0.687 39.187 38.487 0.021 0.000 1.139 86 N HN 0.457 nan 8.380 nan 0.000 0.465 87 Y N 0.853 121.184 120.300 0.052 0.000 2.499 87 Y HA 0.538 5.091 4.550 0.005 0.000 0.347 87 Y C -0.663 175.156 175.900 -0.134 0.000 0.987 87 Y CA -0.991 57.045 58.100 -0.107 0.000 1.044 87 Y CB 1.638 40.047 38.460 -0.085 0.000 1.245 87 Y HN 0.307 nan 8.280 nan 0.000 0.461 88 L N 3.547 124.738 121.223 -0.053 0.000 2.446 88 L HA 0.594 4.937 4.340 0.005 0.000 0.268 88 L C -2.139 174.639 176.870 -0.153 0.000 0.975 88 L CA -0.554 54.279 54.840 -0.012 0.000 0.848 88 L CB 0.398 42.432 42.059 -0.042 0.000 1.225 88 L HN 0.394 nan 8.230 nan 0.000 0.410 89 F N 4.885 124.825 119.950 -0.017 0.000 2.404 89 F HA 0.419 4.949 4.527 0.005 0.000 0.339 89 F C 1.010 176.838 175.800 0.046 0.000 1.105 89 F CA -0.455 57.572 58.000 0.046 0.000 1.087 89 F CB 1.591 40.695 39.000 0.174 0.000 1.143 89 F HN 0.379 nan 8.300 nan 0.000 0.491 90 L N 3.006 124.293 121.223 0.106 0.000 2.612 90 L HA 0.350 4.693 4.340 0.005 0.000 0.230 90 L C 0.887 177.758 176.870 0.001 0.000 1.140 90 L CA 0.206 55.064 54.840 0.030 0.000 0.896 90 L CB -1.045 40.997 42.059 -0.029 0.000 1.065 90 L HN 0.914 nan 8.230 nan 0.000 0.447 91 G N -0.631 108.013 108.800 -0.259 0.000 2.462 91 G HA2 -0.109 3.854 3.960 0.005 0.000 0.685 91 G HA3 -0.109 3.854 3.960 0.005 0.000 0.685 91 G C -0.895 173.273 174.900 -1.220 0.000 1.295 91 G CA -0.802 43.766 45.100 -0.888 0.000 0.941 91 G HN 0.125 nan 8.290 nan 0.000 0.554 92 D N -1.389 118.230 120.400 -1.302 0.000 3.133 92 D HA -0.142 4.501 4.640 0.005 0.000 0.239 92 D C 0.617 176.271 176.300 -1.076 0.000 1.136 92 D CA 1.665 55.020 54.000 -1.074 0.000 0.898 92 D CB -1.075 39.166 40.800 -0.931 0.000 0.959 92 D HN 0.677 nan 8.370 nan 0.000 0.415 93 Y N -1.296 118.717 120.300 -0.478 0.000 2.503 93 Y HA 0.171 4.724 4.550 0.005 0.000 0.277 93 Y C 1.629 177.351 175.900 -0.296 0.000 1.102 93 Y CA 0.211 58.095 58.100 -0.359 0.000 1.261 93 Y CB 0.220 38.495 38.460 -0.308 0.000 1.096 93 Y HN 0.260 nan 8.280 nan 0.000 0.546 94 V N -2.969 116.816 119.914 -0.216 0.000 3.177 94 V HA 0.654 4.777 4.120 0.005 0.000 0.319 94 V C -0.744 175.426 176.094 0.127 0.000 1.125 94 V CA -1.312 60.895 62.300 -0.155 0.000 1.029 94 V CB 1.765 33.241 31.823 -0.579 0.000 1.119 94 V HN 0.184 nan 8.190 nan 0.000 0.452 95 D N 0.378 120.921 120.400 0.239 0.000 10.746 95 D HA -0.080 4.563 4.640 0.005 0.000 0.347 95 D C 0.778 177.208 176.300 0.218 0.000 3.135 95 D CA 0.637 54.834 54.000 0.327 0.000 2.657 95 D CB -0.175 40.901 40.800 0.461 0.000 1.219 95 D HN 0.987 nan 8.370 nan 0.000 0.943 96 R N -1.845 118.748 120.500 0.156 0.000 1.373 96 R HA -0.187 4.156 4.340 0.005 0.000 0.053 96 R C 1.116 177.464 176.300 0.080 0.000 0.951 96 R CA 2.333 58.454 56.100 0.035 0.000 1.972 96 R CB -2.144 28.047 30.300 -0.182 0.000 0.285 96 R HN 0.746 nan 8.270 nan 0.000 0.723 97 G N 0.814 109.704 108.800 0.149 0.000 2.634 97 G HA2 0.334 4.297 3.960 0.005 0.000 0.255 97 G HA3 0.334 4.297 3.960 0.005 0.000 0.255 97 G C 0.719 175.715 174.900 0.161 0.000 1.205 97 G CA 0.021 45.219 45.100 0.163 0.000 0.884 97 G HN 0.252 nan 8.290 nan 0.000 0.549 98 K N -0.663 119.831 120.400 0.157 0.000 2.426 98 K HA 0.039 4.363 4.320 0.005 0.000 0.193 98 K C 0.687 177.384 176.600 0.162 0.000 1.028 98 K CA 0.596 56.971 56.287 0.146 0.000 1.047 98 K CB 0.402 32.976 32.500 0.124 0.000 0.821 98 K HN 0.446 nan 8.250 nan 0.000 0.513 99 Q N 0.015 119.927 119.800 0.186 0.000 2.719 99 Q HA 0.212 4.556 4.340 0.005 0.000 0.376 99 Q C 0.000 176.086 176.000 0.142 0.000 0.856 99 Q CA -0.227 55.675 55.803 0.164 0.000 1.038 99 Q CB 1.472 30.327 28.738 0.195 0.000 1.418 99 Q HN 0.015 nan 8.270 nan 0.000 0.395 100 S N 0.191 115.994 115.700 0.173 0.000 2.402 100 S HA -0.096 4.377 4.470 0.005 0.000 0.229 100 S C 1.685 176.344 174.600 0.097 0.000 1.021 100 S CA 0.906 59.185 58.200 0.133 0.000 0.974 100 S CB 0.115 63.431 63.200 0.193 0.000 0.800 100 S HN 0.491 nan 8.310 nan 0.000 0.484 101 L N 1.001 122.322 121.223 0.164 0.000 1.994 101 L HA -0.155 4.188 4.340 0.005 0.000 0.208 101 L C 2.576 179.442 176.870 -0.007 0.000 1.071 101 L CA 1.386 56.300 54.840 0.124 0.000 0.745 101 L CB -0.562 41.592 42.059 0.159 0.000 0.892 101 L HN 0.210 nan 8.230 nan 0.000 0.431 102 E N -0.431 119.675 120.200 -0.158 0.000 2.085 102 E HA -0.179 4.174 4.350 0.005 0.000 0.194 102 E C 2.068 178.457 176.600 -0.352 0.000 0.994 102 E CA 1.821 57.927 56.400 -0.490 0.000 0.801 102 E CB -0.379 28.631 29.700 -1.149 0.000 0.743 102 E HN 0.390 nan 8.360 nan 0.000 0.453 103 T N 0.809 115.310 114.554 -0.089 0.000 2.622 103 T HA -0.178 4.175 4.350 0.005 0.000 0.266 103 T C 1.873 176.606 174.700 0.055 0.000 1.047 103 T CA 1.301 63.505 62.100 0.172 0.000 1.159 103 T CB -0.369 68.599 68.868 0.167 0.000 0.863 103 T HN 0.069 nan 8.240 nan 0.000 0.422 104 I N 0.683 121.255 120.570 0.004 0.000 2.315 104 I HA -0.094 4.079 4.170 0.005 0.000 0.248 104 I C 2.394 178.549 176.117 0.063 0.000 1.117 104 I CA 0.668 61.967 61.300 -0.000 0.000 1.404 104 I CB -0.536 37.476 38.000 0.019 0.000 1.071 104 I HN 0.315 nan 8.210 nan 0.000 0.419 105 C N -0.294 119.049 119.300 0.072 0.000 2.432 105 C HA -0.124 4.339 4.460 0.005 0.000 0.277 105 C C 2.674 177.635 174.990 -0.048 0.000 1.249 105 C CA 0.886 59.932 59.018 0.045 0.000 1.725 105 C CB -1.283 26.469 27.740 0.020 0.000 2.028 105 C HN 0.609 nan 8.230 nan 0.000 0.477 106 L N 0.711 121.910 121.223 -0.040 0.000 2.042 106 L HA -0.106 4.237 4.340 0.005 0.000 0.210 106 L C 2.294 179.069 176.870 -0.159 0.000 1.076 106 L CA 1.855 56.630 54.840 -0.108 0.000 0.749 106 L CB -0.729 41.410 42.059 0.134 0.000 0.893 106 L HN 0.319 nan 8.230 nan 0.000 0.432 107 L N -1.424 119.781 121.223 -0.030 0.000 2.083 107 L HA -0.227 4.116 4.340 0.005 0.000 0.209 107 L C 2.499 179.369 176.870 -0.001 0.000 1.083 107 L CA 1.153 55.996 54.840 0.006 0.000 0.752 107 L CB -0.564 41.374 42.059 -0.202 0.000 0.899 107 L HN 0.312 nan 8.230 nan 0.000 0.433 108 L N -0.497 120.716 121.223 -0.017 0.000 2.093 108 L HA -0.136 4.207 4.340 0.005 0.000 0.208 108 L C 2.875 179.675 176.870 -0.117 0.000 1.085 108 L CA 0.934 55.776 54.840 0.003 0.000 0.755 108 L CB -0.672 41.420 42.059 0.054 0.000 0.904 108 L HN 0.229 nan 8.230 nan 0.000 0.435 109 A N -0.648 122.054 122.820 -0.198 0.000 1.902 109 A HA -0.229 4.094 4.320 0.005 0.000 0.217 109 A C 2.036 179.421 177.584 -0.331 0.000 1.181 109 A CA 1.367 53.233 52.037 -0.285 0.000 0.623 109 A CB -0.716 18.069 19.000 -0.358 0.000 0.818 109 A HN 0.317 nan 8.150 nan 0.000 0.443 110 Y N -0.024 120.011 120.300 -0.442 0.000 2.242 110 Y HA -0.121 4.432 4.550 0.005 0.000 0.291 110 Y C 2.365 177.923 175.900 -0.569 0.000 1.137 110 Y CA 1.592 59.280 58.100 -0.686 0.000 1.181 110 Y CB -0.389 37.261 38.460 -1.349 0.000 0.989 110 Y HN 0.314 nan 8.280 nan 0.000 0.527 111 K N 0.756 121.043 120.400 -0.189 0.000 2.097 111 K HA -0.094 4.229 4.320 0.005 0.000 0.205 111 K C 1.777 178.312 176.600 -0.109 0.000 1.050 111 K CA 1.414 57.723 56.287 0.037 0.000 0.938 111 K CB -0.668 31.919 32.500 0.145 0.000 0.718 111 K HN 0.327 nan 8.250 nan 0.000 0.442 112 I N 0.161 120.622 120.570 -0.182 0.000 2.286 112 I HA -0.198 3.976 4.170 0.005 0.000 0.245 112 I C 2.422 178.399 176.117 -0.232 0.000 1.104 112 I CA 1.112 62.288 61.300 -0.207 0.000 1.397 112 I CB -0.175 37.699 38.000 -0.209 0.000 1.072 112 I HN 0.172 nan 8.210 nan 0.000 0.417 113 K N 0.415 120.616 120.400 -0.332 0.000 2.167 113 K HA -0.105 4.219 4.320 0.005 0.000 0.203 113 K C -0.152 176.069 176.600 -0.631 0.000 1.052 113 K CA 1.118 57.076 56.287 -0.548 0.000 0.956 113 K CB 0.279 32.299 32.500 -0.801 0.000 0.735 113 K HN 0.203 nan 8.250 nan 0.000 0.451 114 Y N 0.331 120.599 120.300 -0.053 0.000 2.511 114 Y HA 0.255 4.808 4.550 0.005 0.000 0.356 114 Y C -2.068 173.802 175.900 -0.051 0.000 1.002 114 Y CA -2.742 55.339 58.100 -0.032 0.000 1.127 114 Y CB 1.165 39.618 38.460 -0.012 0.000 1.137 114 Y HN 0.087 nan 8.280 nan 0.000 0.652 115 P HA -0.174 nan 4.420 nan 0.000 0.219 115 P C 0.512 177.737 177.300 -0.125 0.000 1.146 115 P CA 1.641 64.704 63.100 -0.061 0.000 0.808 115 P CB 0.632 32.306 31.700 -0.044 0.000 0.779 116 E N -0.804 119.396 120.200 0.001 0.000 2.474 116 E HA 0.078 4.431 4.350 0.005 0.000 0.195 116 E C 0.453 177.151 176.600 0.163 0.000 1.039 116 E CA 0.222 56.689 56.400 0.112 0.000 0.881 116 E CB -0.111 29.682 29.700 0.156 0.000 0.970 116 E HN 0.454 nan 8.360 nan 0.000 0.486 117 N N -0.394 118.338 118.700 0.053 0.000 2.160 117 N HA 0.128 4.872 4.740 0.005 0.000 0.226 117 N C -1.003 174.623 175.510 0.193 0.000 1.256 117 N CA -0.121 53.033 53.050 0.173 0.000 0.890 117 N CB 0.864 39.417 38.487 0.111 0.000 1.116 117 N HN -0.083 nan 8.380 nan 0.000 0.517 118 F N 0.768 120.532 119.950 -0.311 0.000 2.557 118 F HA 0.541 5.071 4.527 0.005 0.000 0.316 118 F C -1.708 173.787 175.800 -0.510 0.000 1.141 118 F CA -1.014 56.919 58.000 -0.111 0.000 0.922 118 F CB 0.988 40.021 39.000 0.056 0.000 1.194 118 F HN -0.250 nan 8.300 nan 0.000 0.443 119 F N 5.716 125.628 119.950 -0.064 0.000 2.576 119 F HA 0.715 5.245 4.527 0.004 0.000 0.313 119 F C -1.184 174.643 175.800 0.045 0.000 1.078 119 F CA -0.910 57.134 58.000 0.073 0.000 0.921 119 F CB 2.120 41.157 39.000 0.062 0.000 1.232 119 F HN 0.156 nan 8.300 nan 0.000 0.459 120 L N 4.035 125.441 121.223 0.304 0.000 2.409 120 L HA 0.584 4.927 4.340 0.005 0.000 0.272 120 L C -0.900 176.060 176.870 0.149 0.000 0.980 120 L CA -0.549 54.428 54.840 0.229 0.000 0.826 120 L CB 1.991 44.117 42.059 0.111 0.000 1.268 120 L HN 0.500 nan 8.230 nan 0.000 0.407 121 L N 1.998 123.319 121.223 0.163 0.000 2.365 121 L HA 0.584 4.927 4.340 0.005 0.000 0.267 121 L C 0.170 177.010 176.870 -0.051 0.000 1.033 121 L CA -0.830 54.020 54.840 0.018 0.000 0.802 121 L CB 1.791 43.842 42.059 -0.014 0.000 1.267 121 L HN 0.586 nan 8.230 nan 0.000 0.457 122 R N -0.226 120.186 120.500 -0.147 0.000 2.357 122 R HA 0.490 4.833 4.340 0.005 0.000 0.296 122 R C -0.272 175.784 176.300 -0.406 0.000 1.052 122 R CA -0.183 55.768 56.100 -0.249 0.000 0.988 122 R CB 1.275 31.461 30.300 -0.190 0.000 1.025 122 R HN 0.796 nan 8.270 nan 0.000 0.469 123 G N 1.347 109.750 108.800 -0.661 0.000 2.537 123 G HA2 0.046 4.009 3.960 0.005 0.000 0.323 123 G HA3 0.046 4.009 3.960 0.005 0.000 0.323 123 G C 0.396 174.844 174.900 -0.753 0.000 1.207 123 G CA -0.742 43.648 45.100 -1.183 0.000 0.976 123 G HN 0.814 nan 8.290 nan 0.000 0.487 124 N N -0.928 117.321 118.700 -0.751 0.000 2.520 124 N HA -0.139 4.605 4.740 0.005 0.000 0.185 124 N C 0.973 176.234 175.510 -0.414 0.000 1.068 124 N CA 1.034 53.715 53.050 -0.615 0.000 0.911 124 N CB -0.291 37.433 38.487 -1.271 0.000 0.961 124 N HN 0.655 nan 8.380 nan 0.000 0.446 125 H N -0.270 118.570 119.070 -0.383 0.000 2.548 125 H HA 0.147 4.707 4.556 0.005 0.000 0.265 125 H C 0.016 175.229 175.328 -0.191 0.000 0.969 125 H CA 0.230 56.173 56.048 -0.175 0.000 1.155 125 H CB 0.537 30.241 29.762 -0.098 0.000 1.394 125 H HN 0.267 nan 8.280 nan 0.000 0.570 126 E N 0.992 121.019 120.200 -0.288 0.000 2.325 126 E HA 0.112 4.466 4.350 0.005 0.000 0.295 126 E C -0.926 175.651 176.600 -0.039 0.000 1.461 126 E CA -0.121 56.006 56.400 -0.455 0.000 1.698 126 E CB -0.091 29.155 29.700 -0.757 0.000 1.496 126 E HN 0.186 nan 8.360 nan 0.000 0.474 127 C N -0.371 119.006 119.300 0.129 0.000 2.608 127 C HA 0.677 5.141 4.460 0.005 0.000 0.325 127 C C 1.718 176.887 174.990 0.297 0.000 1.147 127 C CA -0.252 58.881 59.018 0.191 0.000 1.359 127 C CB 0.615 28.440 27.740 0.143 0.000 1.912 127 C HN 0.574 nan 8.230 nan 0.000 0.466 128 A N 3.479 126.462 122.820 0.273 0.000 1.892 128 A HA -0.137 4.186 4.320 0.005 0.000 0.218 128 A C 2.191 180.047 177.584 0.453 0.000 1.188 128 A CA 2.727 54.978 52.037 0.357 0.000 0.631 128 A CB -0.872 18.194 19.000 0.110 0.000 0.822 128 A HN 1.677 nan 8.150 nan 0.000 0.447 129 S N -0.643 115.234 115.700 0.295 0.000 2.447 129 S HA -0.048 4.426 4.470 0.005 0.000 0.233 129 S C 1.648 176.395 174.600 0.245 0.000 1.006 129 S CA 1.248 59.592 58.200 0.239 0.000 0.957 129 S CB -0.327 62.975 63.200 0.170 0.000 0.773 129 S HN 0.377 nan 8.310 nan 0.000 0.507 130 I N 3.565 124.306 120.570 0.286 0.000 2.429 130 I HA 0.005 4.178 4.170 0.005 0.000 0.247 130 I C 2.025 178.379 176.117 0.395 0.000 1.099 130 I CA 1.244 62.727 61.300 0.305 0.000 1.422 130 I CB -1.660 36.427 38.000 0.145 0.000 1.112 130 I HN 0.467 nan 8.210 nan 0.000 0.430 131 N N 1.314 120.286 118.700 0.454 0.000 2.571 131 N HA -0.196 4.547 4.740 0.005 0.000 0.189 131 N C 1.644 177.469 175.510 0.526 0.000 1.154 131 N CA 0.574 53.980 53.050 0.593 0.000 0.907 131 N CB -0.406 38.530 38.487 0.748 0.000 0.977 131 N HN 0.116 nan 8.380 nan 0.000 0.449 132 R N 0.764 121.488 120.500 0.372 0.000 2.090 132 R HA 0.212 4.555 4.340 0.005 0.000 0.228 132 R C 1.456 177.691 176.300 -0.108 0.000 1.110 132 R CA 1.131 57.228 56.100 -0.006 0.000 0.973 132 R CB -0.387 29.878 30.300 -0.058 0.000 0.869 132 R HN 0.411 nan 8.270 nan 0.000 0.440 133 I N -1.143 119.403 120.570 -0.039 0.000 2.429 133 I HA -0.080 4.093 4.170 0.005 0.000 0.247 133 I C 0.906 176.857 176.117 -0.277 0.000 1.099 133 I CA 0.626 61.781 61.300 -0.242 0.000 1.422 133 I CB -0.072 37.655 38.000 -0.456 0.000 1.112 133 I HN 0.047 nan 8.210 nan 0.000 0.430 134 Y N 1.057 121.466 120.300 0.182 0.000 2.477 134 Y HA 0.243 4.796 4.550 0.005 0.000 0.303 134 Y C 1.630 177.658 175.900 0.214 0.000 1.202 134 Y CA 0.539 58.764 58.100 0.209 0.000 1.282 134 Y CB -0.024 38.616 38.460 0.300 0.000 1.071 134 Y HN 0.294 nan 8.280 nan 0.000 0.510 135 G N -1.146 107.826 108.800 0.286 0.000 3.180 135 G HA2 -0.315 3.649 3.960 0.005 0.000 0.197 135 G HA3 -0.315 3.649 3.960 0.005 0.000 0.197 135 G C 1.000 176.091 174.900 0.318 0.000 1.149 135 G CA 0.075 45.336 45.100 0.268 0.000 0.847 135 G HN 0.208 nan 8.290 nan 0.000 0.469 136 F N 1.449 121.537 119.950 0.230 0.000 2.091 136 F HA -0.012 4.518 4.527 0.005 0.000 0.299 136 F C 2.249 178.144 175.800 0.159 0.000 1.103 136 F CA 2.121 60.255 58.000 0.223 0.000 1.228 136 F CB -0.745 38.458 39.000 0.339 0.000 0.984 136 F HN 0.362 nan 8.300 nan 0.000 0.477 137 Y N 1.155 121.385 120.300 -0.117 0.000 2.128 137 Y HA -0.269 4.284 4.550 0.005 0.000 0.284 137 Y C 2.315 177.987 175.900 -0.380 0.000 1.154 137 Y CA 2.229 59.952 58.100 -0.629 0.000 1.149 137 Y CB -0.674 37.290 38.460 -0.827 0.000 0.976 137 Y HN 0.067 nan 8.280 nan 0.000 0.505 138 D N 0.162 120.531 120.400 -0.052 0.000 2.117 138 D HA -0.206 4.437 4.640 0.005 0.000 0.197 138 D C 2.009 178.231 176.300 -0.129 0.000 0.987 138 D CA 1.635 55.582 54.000 -0.089 0.000 0.829 138 D CB -0.355 40.466 40.800 0.036 0.000 0.961 138 D HN 0.621 nan 8.370 nan 0.000 0.460 139 E N 0.047 120.211 120.200 -0.061 0.000 2.051 139 E HA -0.152 4.201 4.350 0.005 0.000 0.192 139 E C 2.114 178.666 176.600 -0.081 0.000 0.991 139 E CA 0.894 57.283 56.400 -0.019 0.000 0.799 139 E CB 0.048 29.806 29.700 0.098 0.000 0.748 139 E HN 0.160 nan 8.360 nan 0.000 0.449 140 C N 0.884 120.043 119.300 -0.235 0.000 2.413 140 C HA -0.121 4.342 4.460 0.005 0.000 0.276 140 C C 2.674 177.580 174.990 -0.139 0.000 1.236 140 C CA 1.217 60.118 59.018 -0.195 0.000 1.735 140 C CB -0.763 26.770 27.740 -0.344 0.000 2.031 140 C HN 0.493 nan 8.230 nan 0.000 0.474 141 K N 0.628 120.830 120.400 -0.330 0.000 2.057 141 K HA -0.182 4.142 4.320 0.005 0.000 0.207 141 K C 2.440 178.945 176.600 -0.159 0.000 1.049 141 K CA 1.307 57.411 56.287 -0.304 0.000 0.931 141 K CB -0.339 31.855 32.500 -0.510 0.000 0.714 141 K HN 0.401 nan 8.250 nan 0.000 0.440 142 R N 0.484 120.904 120.500 -0.133 0.000 2.075 142 R HA -0.075 4.269 4.340 0.005 0.000 0.232 142 R C 2.010 178.253 176.300 -0.094 0.000 1.126 142 R CA 1.438 57.484 56.100 -0.089 0.000 0.963 142 R CB 0.067 30.330 30.300 -0.062 0.000 0.858 142 R HN 0.198 nan 8.270 nan 0.000 0.435 143 R N -2.035 118.418 120.500 -0.078 0.000 2.189 143 R HA 0.070 4.414 4.340 0.005 0.000 0.203 143 R C 0.634 176.651 176.300 -0.472 0.000 1.012 143 R CA 0.836 56.815 56.100 -0.203 0.000 1.015 143 R CB 0.338 30.593 30.300 -0.075 0.000 0.938 143 R HN 0.232 nan 8.270 nan 0.000 0.472 144 Y N -0.685 119.586 120.300 -0.048 0.000 2.898 144 Y HA 0.218 4.771 4.550 0.006 0.000 0.123 144 Y C -0.242 175.627 175.900 -0.052 0.000 0.900 144 Y CA -0.690 57.390 58.100 -0.034 0.000 1.879 144 Y CB 0.374 38.830 38.460 -0.008 0.000 1.237 144 Y HN 0.006 nan 8.280 nan 0.000 0.256 145 N N -1.917 116.868 118.700 0.141 0.000 3.355 145 N HA 0.177 4.920 4.740 0.005 0.000 0.238 145 N C -0.539 174.977 175.510 0.011 0.000 1.466 145 N CA -0.494 52.575 53.050 0.030 0.000 0.882 145 N CB 0.324 38.837 38.487 0.044 0.000 1.406 145 N HN 0.057 nan 8.380 nan 0.000 0.500 146 I N 0.047 120.610 120.570 -0.012 0.000 2.286 146 I HA -0.121 4.053 4.170 0.005 0.000 0.248 146 I C 1.858 178.091 176.117 0.193 0.000 1.115 146 I CA 1.254 62.592 61.300 0.062 0.000 1.392 146 I CB -1.139 36.911 38.000 0.083 0.000 1.065 146 I HN 0.620 nan 8.210 nan 0.000 0.418 147 K N 0.463 120.932 120.400 0.115 0.000 2.152 147 K HA -0.175 4.148 4.320 0.005 0.000 0.206 147 K C 2.107 178.743 176.600 0.059 0.000 1.048 147 K CA 0.983 57.322 56.287 0.086 0.000 0.933 147 K CB -0.478 32.048 32.500 0.042 0.000 0.721 147 K HN 0.208 nan 8.250 nan 0.000 0.447 148 L N 0.006 121.268 121.223 0.065 0.000 2.093 148 L HA -0.140 4.203 4.340 0.005 0.000 0.208 148 L C 2.118 179.071 176.870 0.138 0.000 1.085 148 L CA 1.502 56.355 54.840 0.023 0.000 0.755 148 L CB -0.528 41.541 42.059 0.017 0.000 0.904 148 L HN 0.273 nan 8.230 nan 0.000 0.435 149 W N 0.695 121.999 121.300 0.007 0.000 2.363 149 W HA -0.197 4.467 4.660 0.006 0.000 0.296 149 W C 2.307 178.883 176.519 0.095 0.000 1.212 149 W CA 1.876 59.237 57.345 0.027 0.000 1.260 149 W CB -0.076 29.339 29.460 -0.074 0.000 1.131 149 W HN 0.022 nan 8.180 nan 0.000 0.530 150 K N -0.716 119.664 120.400 -0.033 0.000 2.097 150 K HA -0.116 4.207 4.320 0.005 0.000 0.205 150 K C 1.942 178.404 176.600 -0.230 0.000 1.050 150 K CA 1.942 58.089 56.287 -0.232 0.000 0.938 150 K CB -0.573 31.909 32.500 -0.031 0.000 0.718 150 K HN 0.058 nan 8.250 nan 0.000 0.442 151 T N 0.851 115.298 114.554 -0.179 0.000 2.821 151 T HA -0.093 4.260 4.350 0.005 0.000 0.267 151 T C 1.473 175.973 174.700 -0.334 0.000 1.046 151 T CA 1.090 63.043 62.100 -0.244 0.000 1.139 151 T CB -0.256 68.439 68.868 -0.289 0.000 0.871 151 T HN 0.060 nan 8.240 nan 0.000 0.454 152 F N 1.806 121.556 119.950 -0.334 0.000 2.171 152 F HA -0.102 4.429 4.527 0.005 0.000 0.300 152 F C 2.778 178.089 175.800 -0.815 0.000 1.090 152 F CA 0.957 58.624 58.000 -0.556 0.000 1.293 152 F CB -1.091 37.682 39.000 -0.380 0.000 1.013 152 F HN 0.099 nan 8.300 nan 0.000 0.486 153 T N -0.683 113.616 114.554 -0.425 0.000 2.746 153 T HA -0.178 4.176 4.350 0.005 0.000 0.267 153 T C 1.533 176.150 174.700 -0.138 0.000 1.039 153 T CA 1.628 63.543 62.100 -0.308 0.000 1.142 153 T CB -0.315 68.293 68.868 -0.433 0.000 0.866 153 T HN 0.154 nan 8.240 nan 0.000 0.444 154 D N 0.432 120.743 120.400 -0.150 0.000 2.117 154 D HA -0.086 4.557 4.640 0.005 0.000 0.197 154 D C 2.343 178.644 176.300 0.001 0.000 0.987 154 D CA 0.737 54.699 54.000 -0.064 0.000 0.829 154 D CB -0.673 40.080 40.800 -0.079 0.000 0.961 154 D HN 0.367 nan 8.370 nan 0.000 0.460 155 C N 0.480 119.760 119.300 -0.033 0.000 2.436 155 C HA -0.183 4.280 4.460 0.005 0.000 0.277 155 C C 2.647 177.810 174.990 0.288 0.000 1.241 155 C CA 0.353 59.441 59.018 0.117 0.000 1.721 155 C CB -1.483 26.289 27.740 0.052 0.000 2.043 155 C HN 0.155 nan 8.230 nan 0.000 0.472 156 F N 1.949 121.967 119.950 0.113 0.000 2.154 156 F HA -0.078 4.452 4.527 0.005 0.000 0.301 156 F C 2.154 177.954 175.800 0.001 0.000 1.087 156 F CA 1.547 59.578 58.000 0.051 0.000 1.274 156 F CB -1.538 37.502 39.000 0.068 0.000 1.009 156 F HN 0.340 nan 8.300 nan 0.000 0.485 157 N N -0.990 117.835 118.700 0.207 0.000 2.609 157 N HA -0.101 4.642 4.740 0.005 0.000 0.190 157 N C 1.222 176.783 175.510 0.086 0.000 1.157 157 N CA 0.672 53.791 53.050 0.113 0.000 0.918 157 N CB -0.468 38.067 38.487 0.079 0.000 0.978 157 N HN 0.221 nan 8.380 nan 0.000 0.448 158 C N -0.079 119.283 119.300 0.103 0.000 3.183 158 C HA 0.360 4.823 4.460 0.005 0.000 0.285 158 C C 0.877 175.862 174.990 -0.008 0.000 1.313 158 C CA -0.938 58.142 59.018 0.103 0.000 1.711 158 C CB -0.831 27.032 27.740 0.206 0.000 2.135 158 C HN 0.245 nan 8.230 nan 0.000 0.651 159 L N 3.755 124.879 121.223 -0.165 0.000 2.456 159 L HA 0.226 4.569 4.340 0.005 0.000 0.272 159 L C -1.742 175.019 176.870 -0.181 0.000 1.189 159 L CA -0.945 53.654 54.840 -0.401 0.000 0.846 159 L CB 0.379 42.227 42.059 -0.351 0.000 1.111 159 L HN 0.003 nan 8.230 nan 0.000 0.475 160 P HA 0.038 nan 4.420 nan 0.000 0.272 160 P C 0.249 177.516 177.300 -0.055 0.000 1.223 160 P CA -0.278 62.801 63.100 -0.035 0.000 0.784 160 P CB 1.239 32.958 31.700 0.032 0.000 0.923 161 I N -0.231 120.319 120.570 -0.035 0.000 2.867 161 I HA 0.197 4.371 4.170 0.005 0.000 0.265 161 I C 1.303 177.373 176.117 -0.079 0.000 1.162 161 I CA 0.470 61.742 61.300 -0.047 0.000 1.471 161 I CB -1.124 36.868 38.000 -0.013 0.000 1.123 161 I HN 0.375 nan 8.210 nan 0.000 0.440 162 A N 0.097 122.861 122.820 -0.093 0.000 2.588 162 A HA 0.899 5.222 4.320 0.005 0.000 0.290 162 A C -1.406 176.065 177.584 -0.189 0.000 1.136 162 A CA 0.049 51.958 52.037 -0.213 0.000 0.681 162 A CB 1.548 20.382 19.000 -0.276 0.000 1.282 162 A HN 0.144 nan 8.150 nan 0.000 0.421 163 A N -0.393 122.250 122.820 -0.295 0.000 2.587 163 A HA 0.816 5.139 4.320 0.005 0.000 0.293 163 A C -1.514 175.958 177.584 -0.187 0.000 1.087 163 A CA -0.349 51.567 52.037 -0.201 0.000 0.692 163 A CB 0.988 19.869 19.000 -0.197 0.000 1.291 163 A HN 0.967 nan 8.150 nan 0.000 0.407 164 I N 1.299 121.820 120.570 -0.082 0.000 2.500 164 I HA 0.345 4.518 4.170 0.005 0.000 0.286 164 I C -0.943 175.151 176.117 -0.037 0.000 1.063 164 I CA -0.838 60.464 61.300 0.004 0.000 1.062 164 I CB 2.058 40.113 38.000 0.092 0.000 1.223 164 I HN 0.338 nan 8.210 nan 0.000 0.435 165 V N 5.354 125.247 119.914 -0.034 0.000 2.432 165 V HA 0.172 4.296 4.120 0.005 0.000 0.275 165 V C 0.185 176.268 176.094 -0.020 0.000 1.043 165 V CA -0.286 61.983 62.300 -0.052 0.000 0.925 165 V CB 1.016 32.802 31.823 -0.063 0.000 0.985 165 V HN 0.808 nan 8.190 nan 0.000 0.466 166 D N 3.750 124.134 120.400 -0.027 0.000 2.702 166 D HA -0.223 4.420 4.640 0.005 0.000 0.233 166 D C 0.989 177.292 176.300 0.006 0.000 1.164 166 D CA 1.344 55.337 54.000 -0.012 0.000 0.638 166 D CB -0.750 40.042 40.800 -0.014 0.000 1.041 166 D HN 1.010 nan 8.370 nan 0.000 0.422 167 E N -2.356 117.852 120.200 0.014 0.000 3.253 167 E HA -0.339 4.014 4.350 0.005 0.000 0.284 167 E C 1.150 177.776 176.600 0.043 0.000 0.958 167 E CA 1.218 57.636 56.400 0.029 0.000 0.917 167 E CB -0.289 29.422 29.700 0.020 0.000 1.466 167 E HN 0.337 nan 8.360 nan 0.000 0.455 168 K N -0.727 119.703 120.400 0.049 0.000 2.511 168 K HA 0.305 4.628 4.320 0.005 0.000 0.206 168 K C 0.579 177.238 176.600 0.098 0.000 1.333 168 K CA 0.297 56.622 56.287 0.064 0.000 0.957 168 K CB 1.019 33.547 32.500 0.046 0.000 1.172 168 K HN 0.108 nan 8.250 nan 0.000 0.547 169 I N 1.860 122.486 120.570 0.094 0.000 2.355 169 I HA 0.234 4.407 4.170 0.005 0.000 0.288 169 I C -0.661 175.553 176.117 0.161 0.000 0.999 169 I CA -1.022 60.349 61.300 0.118 0.000 1.163 169 I CB 0.907 38.940 38.000 0.055 0.000 1.316 169 I HN -0.175 nan 8.210 nan 0.000 0.454 170 F N 7.019 127.012 119.950 0.071 0.000 2.404 170 F HA 0.477 5.006 4.527 0.005 0.000 0.345 170 F C -0.252 175.575 175.800 0.044 0.000 1.110 170 F CA -0.519 57.526 58.000 0.075 0.000 1.130 170 F CB 0.646 39.751 39.000 0.175 0.000 1.129 170 F HN 0.383 nan 8.300 nan 0.000 0.500 171 C N 5.554 124.502 119.300 -0.588 0.000 2.441 171 C HA 0.765 5.229 4.460 0.005 0.000 0.318 171 C C -0.538 174.080 174.990 -0.619 0.000 1.222 171 C CA -1.019 57.737 59.018 -0.437 0.000 1.474 171 C CB -0.279 27.311 27.740 -0.251 0.000 2.125 171 C HN 1.086 nan 8.230 nan 0.000 0.479 172 C N 1.300 120.372 119.300 -0.381 0.000 3.311 172 C HA 0.594 5.057 4.460 0.005 0.000 0.325 172 C C 1.073 175.983 174.990 -0.132 0.000 1.352 172 C CA -0.504 58.352 59.018 -0.270 0.000 1.308 172 C CB 0.578 28.172 27.740 -0.245 0.000 1.619 172 C HN 1.006 nan 8.230 nan 0.000 0.469 173 H N 0.960 119.918 119.070 -0.187 0.000 2.261 173 H HA 0.178 4.737 4.556 0.005 0.000 0.301 173 H C 1.847 177.063 175.328 -0.187 0.000 1.067 173 H CA 3.269 59.195 56.048 -0.204 0.000 1.297 173 H CB -0.338 29.259 29.762 -0.274 0.000 1.377 173 H HN 0.906 nan 8.280 nan 0.000 0.492 174 G N -1.682 106.942 108.800 -0.293 0.000 2.610 174 G HA2 0.404 4.367 3.960 0.005 0.000 0.215 174 G HA3 0.404 4.367 3.960 0.005 0.000 0.215 174 G C 0.555 175.456 174.900 0.003 0.000 1.243 174 G CA 0.551 45.458 45.100 -0.321 0.000 0.847 174 G HN 0.823 nan 8.290 nan 0.000 0.560 175 G N -1.362 107.482 108.800 0.075 0.000 2.435 175 G HA2 0.392 4.355 3.960 0.005 0.000 0.228 175 G HA3 0.392 4.355 3.960 0.005 0.000 0.228 175 G C -1.149 173.711 174.900 -0.068 0.000 1.198 175 G CA -0.734 44.441 45.100 0.125 0.000 0.948 175 G HN 0.344 nan 8.290 nan 0.000 0.487 176 L N 0.409 121.351 121.223 -0.469 0.000 2.468 176 L HA 0.686 5.029 4.340 0.005 0.000 0.254 176 L C 0.578 177.409 176.870 -0.065 0.000 1.171 176 L CA -0.526 54.036 54.840 -0.464 0.000 0.809 176 L CB 1.495 43.036 42.059 -0.862 0.000 1.155 176 L HN 0.529 nan 8.230 nan 0.000 0.473 177 S N -0.086 115.573 115.700 -0.068 0.000 2.547 177 S HA 0.461 4.935 4.470 0.005 0.000 0.281 177 S C -2.019 172.303 174.600 -0.464 0.000 1.118 177 S CA -1.360 56.719 58.200 -0.202 0.000 0.947 177 S CB 1.896 65.037 63.200 -0.099 0.000 1.053 177 S HN 0.398 nan 8.310 nan 0.000 0.482 178 P HA 0.012 nan 4.420 nan 0.000 0.226 178 P C 0.139 177.166 177.300 -0.454 0.000 1.153 178 P CA 0.886 63.325 63.100 -1.102 0.000 0.777 178 P CB 0.113 30.773 31.700 -1.734 0.000 0.794 179 D N -0.545 119.659 120.400 -0.326 0.000 2.349 179 D HA 0.035 4.678 4.640 0.005 0.000 0.215 179 D C 0.670 176.930 176.300 -0.067 0.000 1.016 179 D CA 0.128 54.035 54.000 -0.154 0.000 0.870 179 D CB -0.140 40.596 40.800 -0.107 0.000 0.917 179 D HN 0.158 nan 8.370 nan 0.000 0.524 180 L N 1.912 123.104 121.223 -0.053 0.000 2.312 180 L HA 0.120 4.463 4.340 0.005 0.000 0.287 180 L C 0.822 177.754 176.870 0.103 0.000 1.091 180 L CA 0.342 55.197 54.840 0.025 0.000 0.846 180 L CB 0.689 42.753 42.059 0.009 0.000 1.219 180 L HN -0.246 nan 8.230 nan 0.000 0.439 181 Q N 1.884 121.742 119.800 0.096 0.000 2.402 181 Q HA 0.290 4.633 4.340 0.005 0.000 0.231 181 Q C 0.122 176.223 176.000 0.170 0.000 0.888 181 Q CA 0.277 56.154 55.803 0.124 0.000 0.938 181 Q CB 0.804 29.578 28.738 0.060 0.000 1.086 181 Q HN 0.650 nan 8.270 nan 0.000 0.543 182 S N -0.321 115.462 115.700 0.137 0.000 2.540 182 S HA 0.362 4.835 4.470 0.005 0.000 0.275 182 S C 0.643 175.293 174.600 0.084 0.000 1.123 182 S CA -0.460 57.828 58.200 0.146 0.000 0.907 182 S CB 0.819 64.071 63.200 0.088 0.000 1.081 182 S HN -0.071 nan 8.310 nan 0.000 0.476 183 M N 2.224 121.858 119.600 0.057 0.000 2.358 183 M HA -0.012 4.471 4.480 0.005 0.000 0.264 183 M C 1.675 178.009 176.300 0.057 0.000 1.064 183 M CA 1.168 56.485 55.300 0.028 0.000 1.093 183 M CB -1.434 31.177 32.600 0.019 0.000 1.401 183 M HN 0.790 nan 8.290 nan 0.000 0.440 184 E N 0.786 121.020 120.200 0.056 0.000 2.160 184 E HA -0.185 4.168 4.350 0.005 0.000 0.195 184 E C 1.912 178.540 176.600 0.048 0.000 0.991 184 E CA 1.440 57.870 56.400 0.049 0.000 0.810 184 E CB -0.093 29.633 29.700 0.043 0.000 0.742 184 E HN 0.562 nan 8.360 nan 0.000 0.466 185 Q N -0.451 119.378 119.800 0.049 0.000 2.084 185 Q HA -0.134 4.210 4.340 0.005 0.000 0.202 185 Q C 2.268 178.298 176.000 0.050 0.000 0.978 185 Q CA 1.614 57.444 55.803 0.045 0.000 0.844 185 Q CB -0.155 28.608 28.738 0.042 0.000 0.898 185 Q HN 0.402 nan 8.270 nan 0.000 0.426 186 I N 0.190 120.797 120.570 0.062 0.000 2.252 186 I HA -0.234 3.939 4.170 0.005 0.000 0.245 186 I C 2.213 178.365 176.117 0.059 0.000 1.102 186 I CA 0.969 62.311 61.300 0.070 0.000 1.385 186 I CB -0.235 37.827 38.000 0.103 0.000 1.064 186 I HN 0.109 nan 8.210 nan 0.000 0.414 187 R N 0.723 121.257 120.500 0.058 0.000 2.193 187 R HA -0.085 4.258 4.340 0.005 0.000 0.229 187 R C 2.016 178.343 176.300 0.045 0.000 1.110 187 R CA 0.909 57.039 56.100 0.051 0.000 0.988 187 R CB -0.208 30.122 30.300 0.049 0.000 0.871 187 R HN 0.394 nan 8.270 nan 0.000 0.458 188 R N 0.205 120.730 120.500 0.042 0.000 2.317 188 R HA 0.184 4.527 4.340 0.005 0.000 0.208 188 R C 0.351 176.673 176.300 0.037 0.000 0.914 188 R CA -0.015 56.107 56.100 0.037 0.000 1.060 188 R CB 0.224 30.544 30.300 0.033 0.000 1.015 188 R HN 0.108 nan 8.270 nan 0.000 0.498 189 I N 1.972 122.566 120.570 0.040 0.000 2.587 189 I HA -0.038 4.135 4.170 0.005 0.000 0.284 189 I C 0.520 176.661 176.117 0.039 0.000 1.134 189 I CA 0.559 61.882 61.300 0.038 0.000 1.410 189 I CB 0.560 38.584 38.000 0.040 0.000 1.392 189 I HN -0.045 nan 8.210 nan 0.000 0.545 190 M N 6.732 126.354 119.600 0.037 0.000 2.277 190 M HA 0.424 4.907 4.480 0.005 0.000 0.350 190 M C -0.149 176.175 176.300 0.040 0.000 1.180 190 M CA -0.254 55.069 55.300 0.038 0.000 1.103 190 M CB 1.317 33.937 32.600 0.034 0.000 1.577 190 M HN 0.502 nan 8.290 nan 0.000 0.459 191 R N 2.145 122.672 120.500 0.045 0.000 2.778 191 R HA 0.613 4.956 4.340 0.005 0.000 0.277 191 R C -2.287 174.042 176.300 0.049 0.000 0.977 191 R CA -1.614 54.516 56.100 0.050 0.000 0.950 191 R CB 0.905 31.241 30.300 0.060 0.000 1.165 191 R HN 0.469 nan 8.270 nan 0.000 0.474 192 P HA 0.106 nan 4.420 nan 0.000 0.274 192 P C -0.692 176.635 177.300 0.045 0.000 1.231 192 P CA -0.120 63.011 63.100 0.051 0.000 0.790 192 P CB 1.338 33.066 31.700 0.047 0.000 0.951 193 T N -0.597 113.986 114.554 0.048 0.000 2.840 193 T HA 0.333 4.687 4.350 0.005 0.000 0.317 193 T C -1.645 173.087 174.700 0.053 0.000 1.401 193 T CA -0.553 61.575 62.100 0.046 0.000 1.028 193 T CB 1.906 70.800 68.868 0.043 0.000 1.317 193 T HN 0.461 nan 8.240 nan 0.000 0.495 194 D N 0.494 120.927 120.400 0.055 0.000 2.442 194 D HA 0.593 5.237 4.640 0.005 0.000 0.254 194 D C -0.487 175.856 176.300 0.072 0.000 1.069 194 D CA -0.412 53.629 54.000 0.068 0.000 1.017 194 D CB 1.710 42.550 40.800 0.067 0.000 1.172 194 D HN 0.386 nan 8.370 nan 0.000 0.561 195 V N 2.746 122.716 119.914 0.093 0.000 2.406 195 V HA 0.344 4.467 4.120 0.005 0.000 0.272 195 V C -1.766 174.387 176.094 0.098 0.000 1.043 195 V CA -1.145 61.221 62.300 0.110 0.000 0.915 195 V CB 0.688 32.612 31.823 0.168 0.000 0.988 195 V HN 0.558 nan 8.190 nan 0.000 0.466 196 P HA 0.130 nan 4.420 nan 0.000 0.274 196 P C 0.573 177.885 177.300 0.021 0.000 1.260 196 P CA -0.365 62.761 63.100 0.043 0.000 0.793 196 P CB 0.513 32.234 31.700 0.036 0.000 1.048 197 D N -0.825 119.565 120.400 -0.017 0.000 2.349 197 D HA -0.038 4.605 4.640 0.005 0.000 0.215 197 D C 0.112 176.348 176.300 -0.107 0.000 1.016 197 D CA 0.401 54.353 54.000 -0.079 0.000 0.870 197 D CB 0.502 41.255 40.800 -0.079 0.000 0.917 197 D HN 0.614 nan 8.370 nan 0.000 0.524 198 Q N -1.457 118.313 119.800 -0.050 0.000 2.687 198 Q HA 0.495 4.839 4.340 0.005 0.000 0.295 198 Q C -0.312 175.697 176.000 0.015 0.000 0.920 198 Q CA -0.807 54.974 55.803 -0.037 0.000 0.766 198 Q CB 1.750 30.460 28.738 -0.047 0.000 1.467 198 Q HN 0.042 nan 8.270 nan 0.000 0.415 199 G N -0.145 108.683 108.800 0.046 0.000 2.498 199 G HA2 -0.065 3.898 3.960 0.005 0.000 0.651 199 G HA3 -0.065 3.898 3.960 0.005 0.000 0.651 199 G C -0.169 174.766 174.900 0.058 0.000 1.284 199 G CA -0.296 44.832 45.100 0.046 0.000 0.950 199 G HN 0.963 nan 8.290 nan 0.000 0.511 200 L N -0.109 121.136 121.223 0.037 0.000 1.971 200 L HA 0.005 4.348 4.340 0.005 0.000 0.215 200 L C 2.812 179.719 176.870 0.063 0.000 1.072 200 L CA 3.234 58.096 54.840 0.037 0.000 0.758 200 L CB -0.805 41.270 42.059 0.026 0.000 0.889 200 L HN 0.993 nan 8.230 nan 0.000 0.433 201 L N -0.629 120.632 121.223 0.063 0.000 2.043 201 L HA -0.271 4.073 4.340 0.005 0.000 0.212 201 L C 2.726 179.663 176.870 0.112 0.000 1.075 201 L CA 2.161 57.045 54.840 0.073 0.000 0.752 201 L CB -1.178 40.919 42.059 0.063 0.000 0.891 201 L HN 0.662 nan 8.230 nan 0.000 0.432 202 C N -0.260 119.118 119.300 0.130 0.000 2.432 202 C HA -0.153 4.310 4.460 0.005 0.000 0.277 202 C C 2.493 177.642 174.990 0.266 0.000 1.249 202 C CA 1.108 60.252 59.018 0.210 0.000 1.725 202 C CB -1.078 26.723 27.740 0.102 0.000 2.028 202 C HN 0.638 nan 8.230 nan 0.000 0.477 203 D N 0.694 121.208 120.400 0.189 0.000 2.117 203 D HA -0.099 4.544 4.640 0.005 0.000 0.197 203 D C 2.121 178.528 176.300 0.178 0.000 0.987 203 D CA 1.239 55.370 54.000 0.219 0.000 0.829 203 D CB -0.568 40.343 40.800 0.185 0.000 0.961 203 D HN 0.533 nan 8.370 nan 0.000 0.460 204 L N 0.220 121.512 121.223 0.115 0.000 2.191 204 L HA -0.108 4.235 4.340 0.005 0.000 0.212 204 L C 2.212 179.097 176.870 0.024 0.000 1.103 204 L CA 0.624 55.506 54.840 0.069 0.000 0.769 204 L CB -0.125 41.971 42.059 0.061 0.000 0.908 204 L HN 0.046 nan 8.230 nan 0.000 0.438 205 L N -3.343 117.899 121.223 0.032 0.000 2.556 205 L HA -0.006 4.337 4.340 0.005 0.000 0.226 205 L C 1.556 178.215 176.870 -0.352 0.000 1.089 205 L CA 0.309 55.078 54.840 -0.119 0.000 0.864 205 L CB -0.030 41.940 42.059 -0.148 0.000 1.067 205 L HN 0.313 nan 8.230 nan 0.000 0.477 206 W N -0.167 121.056 121.300 -0.127 0.000 2.873 206 W HA 0.120 4.783 4.660 0.005 0.000 0.282 206 W C 1.634 178.233 176.519 0.133 0.000 1.118 206 W CA -0.142 57.166 57.345 -0.062 0.000 1.480 206 W CB 0.380 29.877 29.460 0.062 0.000 0.954 206 W HN -0.076 nan 8.180 nan 0.000 0.591 207 S N 0.825 116.743 115.700 0.364 0.000 2.589 207 S HA 0.325 4.798 4.470 0.005 0.000 0.265 207 S C -0.554 174.300 174.600 0.424 0.000 1.342 207 S CA -0.105 58.370 58.200 0.459 0.000 1.005 207 S CB 1.289 64.843 63.200 0.589 0.000 0.909 207 S HN 0.044 nan 8.310 nan 0.000 0.555 208 D N 0.800 121.363 120.400 0.272 0.000 2.645 208 D HA 0.530 5.173 4.640 0.005 0.000 0.228 208 D C -2.863 173.032 176.300 -0.676 0.000 1.148 208 D CA -1.272 52.686 54.000 -0.070 0.000 0.860 208 D CB 2.032 42.787 40.800 -0.075 0.000 1.548 208 D HN 0.388 nan 8.370 nan 0.000 0.460 209 P HA 0.232 nan 4.420 nan 0.000 0.282 209 P C -1.171 175.572 177.300 -0.928 0.000 1.249 209 P CA -0.220 61.928 63.100 -1.585 0.000 0.806 209 P CB 1.189 31.805 31.700 -1.805 0.000 0.984 210 D N 1.782 121.797 120.400 -0.643 0.000 2.686 210 D HA 0.145 4.788 4.640 0.005 0.000 0.249 210 D C 0.692 177.002 176.300 0.016 0.000 1.260 210 D CA -0.516 53.334 54.000 -0.251 0.000 0.910 210 D CB 1.442 42.150 40.800 -0.154 0.000 1.323 210 D HN 0.105 nan 8.370 nan 0.000 0.561 211 K N 1.411 121.905 120.400 0.157 0.000 2.283 211 K HA -0.041 4.282 4.320 0.005 0.000 0.202 211 K C 0.323 176.972 176.600 0.081 0.000 1.048 211 K CA 0.770 57.200 56.287 0.238 0.000 0.948 211 K CB 0.439 33.051 32.500 0.186 0.000 0.742 211 K HN 0.347 nan 8.250 nan 0.000 0.458 212 D N 0.472 120.896 120.400 0.040 0.000 2.340 212 D HA 0.014 4.657 4.640 0.005 0.000 0.217 212 D C -0.213 176.096 176.300 0.016 0.000 1.081 212 D CA 0.203 54.214 54.000 0.018 0.000 0.842 212 D CB 0.545 41.351 40.800 0.009 0.000 0.934 212 D HN -0.082 nan 8.370 nan 0.000 0.511 213 V N 0.876 120.800 119.914 0.017 0.000 2.769 213 V HA 0.383 4.506 4.120 0.005 0.000 0.312 213 V C -0.973 175.124 176.094 0.004 0.000 1.058 213 V CA -0.770 61.538 62.300 0.015 0.000 0.952 213 V CB 2.298 34.131 31.823 0.017 0.000 1.019 213 V HN -0.076 nan 8.190 nan 0.000 0.445 214 L N 7.065 128.292 121.223 0.006 0.000 2.276 214 L HA 0.700 5.043 4.340 0.005 0.000 0.286 214 L C 0.930 177.787 176.870 -0.020 0.000 1.024 214 L CA 0.546 55.382 54.840 -0.008 0.000 0.826 214 L CB 0.595 42.658 42.059 0.007 0.000 1.211 214 L HN 1.080 nan 8.230 nan 0.000 0.422 215 G N 3.029 111.771 108.800 -0.097 0.000 2.596 215 G HA2 -0.268 3.695 3.960 0.005 0.000 0.258 215 G HA3 -0.268 3.695 3.960 0.005 0.000 0.258 215 G C -0.989 173.690 174.900 -0.368 0.000 1.207 215 G CA -0.330 44.645 45.100 -0.209 0.000 0.954 215 G HN 0.497 nan 8.290 nan 0.000 0.551 216 W N 1.263 122.600 121.300 0.062 0.000 2.551 216 W HA 0.652 5.316 4.660 0.005 0.000 0.330 216 W C 0.581 177.175 176.519 0.125 0.000 1.063 216 W CA 0.208 57.597 57.345 0.073 0.000 1.222 216 W CB 2.074 31.481 29.460 -0.088 0.000 1.349 216 W HN 0.988 nan 8.180 nan 0.000 0.536 217 G N 0.685 109.749 108.800 0.440 0.000 2.733 217 G HA2 0.474 4.437 3.960 0.005 0.000 0.288 217 G HA3 0.474 4.437 3.960 0.005 0.000 0.288 217 G C -1.461 173.660 174.900 0.369 0.000 1.373 217 G CA -0.913 44.380 45.100 0.322 0.000 0.895 217 G HN 0.391 nan 8.290 nan 0.000 0.479 218 E N 0.317 120.648 120.200 0.218 0.000 2.354 218 E HA 0.085 4.438 4.350 0.005 0.000 0.269 218 E C -0.460 176.195 176.600 0.092 0.000 1.036 218 E CA -0.298 56.177 56.400 0.126 0.000 0.876 218 E CB 0.964 30.703 29.700 0.065 0.000 1.009 218 E HN 0.330 nan 8.360 nan 0.000 0.416 219 N N 2.244 120.966 118.700 0.038 0.000 2.419 219 N HA 0.028 4.771 4.740 0.005 0.000 0.277 219 N C -0.308 175.210 175.510 0.014 0.000 1.006 219 N CA -0.287 52.792 53.050 0.048 0.000 0.923 219 N CB 1.254 39.789 38.487 0.080 0.000 1.140 219 N HN 0.343 nan 8.380 nan 0.000 0.488 220 D N 2.431 122.844 120.400 0.022 0.000 2.309 220 D HA -0.075 4.568 4.640 0.005 0.000 0.212 220 D C 1.199 177.513 176.300 0.023 0.000 0.968 220 D CA 0.851 54.860 54.000 0.015 0.000 0.882 220 D CB 0.256 41.063 40.800 0.012 0.000 0.918 220 D HN 0.548 nan 8.370 nan 0.000 0.503 221 R N -0.533 119.996 120.500 0.048 0.000 2.285 221 R HA 0.073 4.416 4.340 0.005 0.000 0.213 221 R C 1.486 177.780 176.300 -0.011 0.000 1.068 221 R CA 0.739 56.889 56.100 0.082 0.000 1.004 221 R CB 0.111 30.550 30.300 0.233 0.000 0.873 221 R HN 0.175 nan 8.270 nan 0.000 0.467 222 G N 0.269 109.034 108.800 -0.059 0.000 2.175 222 G HA2 -0.235 3.728 3.960 0.005 0.000 0.244 222 G HA3 -0.235 3.728 3.960 0.005 0.000 0.244 222 G C -0.173 174.599 174.900 -0.212 0.000 0.982 222 G CA 0.024 45.057 45.100 -0.113 0.000 0.641 222 G HN 0.277 nan 8.290 nan 0.000 0.527 223 V N -1.091 118.662 119.914 -0.268 0.000 3.178 223 V HA 0.802 4.925 4.120 0.005 0.000 0.302 223 V C 0.688 176.594 176.094 -0.312 0.000 1.262 223 V CA 1.221 63.290 62.300 -0.384 0.000 1.030 223 V CB 1.478 32.900 31.823 -0.669 0.000 1.074 223 V HN 2.189 nan 8.190 nan 0.000 0.438 224 S N 2.502 117.963 115.700 -0.399 0.000 3.514 224 S HA -0.131 4.342 4.470 0.005 0.000 0.634 224 S C -0.816 173.446 174.600 -0.563 0.000 2.489 224 S CA 1.353 59.329 58.200 -0.373 0.000 2.771 224 S CB -1.015 62.223 63.200 0.063 0.000 0.328 224 S HN 1.425 nan 8.310 nan 0.000 1.714 225 F N 0.287 120.354 119.950 0.196 0.000 2.691 225 F HA 0.691 5.221 4.527 0.005 0.000 0.334 225 F C 0.712 176.716 175.800 0.340 0.000 1.107 225 F CA 0.045 58.209 58.000 0.273 0.000 0.991 225 F CB 1.433 40.667 39.000 0.391 0.000 1.400 225 F HN 0.733 nan 8.300 nan 0.000 0.503 226 T N -0.870 114.000 114.554 0.527 0.000 2.932 226 T HA 0.823 5.176 4.350 0.005 0.000 0.289 226 T C -1.082 173.799 174.700 0.302 0.000 1.039 226 T CA -0.667 61.586 62.100 0.253 0.000 1.024 226 T CB 1.669 70.572 68.868 0.057 0.000 1.090 226 T HN 0.498 nan 8.240 nan 0.000 0.496 227 F N -1.199 118.715 119.950 -0.060 0.000 2.576 227 F HA 0.867 5.397 4.527 0.006 0.000 0.313 227 F C 0.208 175.881 175.800 -0.212 0.000 1.078 227 F CA -1.416 56.356 58.000 -0.379 0.000 0.921 227 F CB 0.933 39.474 39.000 -0.766 0.000 1.232 227 F HN 0.918 nan 8.300 nan 0.000 0.459 228 G N 0.078 108.829 108.800 -0.081 0.000 2.543 228 G HA2 0.473 4.436 3.960 0.005 0.000 0.290 228 G HA3 0.473 4.436 3.960 0.005 0.000 0.290 228 G C 0.561 175.585 174.900 0.207 0.000 1.310 228 G CA -0.596 44.540 45.100 0.060 0.000 1.025 228 G HN 1.124 nan 8.290 nan 0.000 0.502 229 A N -0.581 122.312 122.820 0.122 0.000 2.015 229 A HA -0.017 4.306 4.320 0.005 0.000 0.219 229 A C 2.137 179.698 177.584 -0.038 0.000 1.163 229 A CA 1.994 53.986 52.037 -0.075 0.000 0.646 229 A CB -0.329 18.455 19.000 -0.359 0.000 0.806 229 A HN 0.674 nan 8.150 nan 0.000 0.448 230 E N 0.481 120.658 120.200 -0.039 0.000 2.152 230 E HA -0.092 4.261 4.350 0.005 0.000 0.192 230 E C 1.813 178.389 176.600 -0.040 0.000 0.983 230 E CA 1.523 57.895 56.400 -0.045 0.000 0.818 230 E CB -1.198 28.477 29.700 -0.041 0.000 0.758 230 E HN 0.296 nan 8.360 nan 0.000 0.467 231 V N 1.532 121.407 119.914 -0.065 0.000 2.343 231 V HA -0.213 3.910 4.120 0.005 0.000 0.247 231 V C 2.729 178.827 176.094 0.008 0.000 1.051 231 V CA 1.535 63.773 62.300 -0.103 0.000 1.036 231 V CB -0.395 31.189 31.823 -0.400 0.000 0.654 231 V HN 0.110 nan 8.190 nan 0.000 0.451 232 V N 0.321 120.282 119.914 0.078 0.000 2.261 232 V HA -0.270 3.853 4.120 0.005 0.000 0.246 232 V C 2.736 178.863 176.094 0.056 0.000 1.047 232 V CA 2.133 64.514 62.300 0.137 0.000 1.015 232 V CB -1.224 30.752 31.823 0.255 0.000 0.642 232 V HN 0.556 nan 8.190 nan 0.000 0.446 233 A N -0.233 122.549 122.820 -0.064 0.000 1.883 233 A HA -0.279 4.045 4.320 0.005 0.000 0.217 233 A C 2.294 179.641 177.584 -0.396 0.000 1.186 233 A CA 2.247 54.106 52.037 -0.297 0.000 0.624 233 A CB -0.515 18.338 19.000 -0.245 0.000 0.822 233 A HN 0.557 nan 8.150 nan 0.000 0.444 234 K N -1.739 118.584 120.400 -0.128 0.000 2.057 234 K HA -0.130 4.193 4.320 0.005 0.000 0.207 234 K C 1.836 178.448 176.600 0.021 0.000 1.049 234 K CA 1.548 57.817 56.287 -0.029 0.000 0.931 234 K CB -0.372 32.149 32.500 0.035 0.000 0.714 234 K HN 0.506 nan 8.250 nan 0.000 0.440 235 F N 2.118 122.037 119.950 -0.052 0.000 2.069 235 F HA -0.200 4.330 4.527 0.005 0.000 0.298 235 F C 1.878 177.705 175.800 0.045 0.000 1.113 235 F CA 1.398 59.407 58.000 0.014 0.000 1.214 235 F CB -0.326 38.647 39.000 -0.044 0.000 0.978 235 F HN -0.115 nan 8.300 nan 0.000 0.474 236 L N -0.551 120.673 121.223 0.002 0.000 2.042 236 L HA -0.289 4.055 4.340 0.005 0.000 0.210 236 L C 2.556 179.421 176.870 -0.009 0.000 1.076 236 L CA 1.949 56.765 54.840 -0.039 0.000 0.749 236 L CB -1.138 40.939 42.059 0.031 0.000 0.893 236 L HN 0.283 nan 8.230 nan 0.000 0.432 237 H N 0.199 119.235 119.070 -0.056 0.000 2.321 237 H HA -0.163 4.396 4.556 0.005 0.000 0.300 237 H C 2.274 177.518 175.328 -0.140 0.000 1.087 237 H CA 1.396 57.400 56.048 -0.074 0.000 1.319 237 H CB 0.043 29.777 29.762 -0.047 0.000 1.379 237 H HN 0.351 nan 8.280 nan 0.000 0.501 238 K N 0.542 120.890 120.400 -0.085 0.000 2.211 238 K HA -0.131 4.192 4.320 0.005 0.000 0.203 238 K C 0.924 177.254 176.600 -0.450 0.000 1.050 238 K CA 1.470 57.595 56.287 -0.270 0.000 0.945 238 K CB 0.046 32.346 32.500 -0.334 0.000 0.732 238 K HN 0.518 nan 8.250 nan 0.000 0.451 239 H N 0.688 119.588 119.070 -0.284 0.000 2.551 239 H HA 0.038 4.597 4.556 0.005 0.000 0.271 239 H C -0.333 174.890 175.328 -0.175 0.000 0.984 239 H CA 0.335 56.205 56.048 -0.297 0.000 1.164 239 H CB 0.280 29.708 29.762 -0.556 0.000 1.437 239 H HN 0.301 nan 8.280 nan 0.000 0.550 240 D N 0.817 121.192 120.400 -0.043 0.000 2.716 240 D HA -0.159 4.484 4.640 0.005 0.000 0.239 240 D C -0.649 175.662 176.300 0.018 0.000 1.125 240 D CA 0.299 54.295 54.000 -0.006 0.000 0.681 240 D CB -1.402 39.387 40.800 -0.018 0.000 1.070 240 D HN 0.328 nan 8.370 nan 0.000 0.432 241 L N -0.513 120.727 121.223 0.028 0.000 2.304 241 L HA 0.543 4.886 4.340 0.005 0.000 0.268 241 L C 1.317 178.241 176.870 0.090 0.000 1.010 241 L CA -1.073 53.802 54.840 0.059 0.000 0.813 241 L CB 1.225 43.322 42.059 0.063 0.000 1.315 241 L HN -0.242 nan 8.230 nan 0.000 0.445 242 D N 0.084 120.545 120.400 0.102 0.000 2.422 242 D HA 0.281 4.925 4.640 0.005 0.000 0.218 242 D C -0.403 175.978 176.300 0.135 0.000 1.047 242 D CA 0.618 54.682 54.000 0.107 0.000 0.885 242 D CB 1.296 42.146 40.800 0.084 0.000 1.035 242 D HN 0.116 nan 8.370 nan 0.000 0.502 243 L N 0.240 121.561 121.223 0.163 0.000 2.506 243 L HA 0.448 4.791 4.340 0.005 0.000 0.257 243 L C -1.930 175.087 176.870 0.244 0.000 0.964 243 L CA -0.609 54.351 54.840 0.200 0.000 0.836 243 L CB 2.436 44.609 42.059 0.190 0.000 1.384 243 L HN -0.249 nan 8.230 nan 0.000 0.410 244 I N 3.223 123.952 120.570 0.265 0.000 2.404 244 I HA 0.462 4.635 4.170 0.005 0.000 0.293 244 I C -0.926 175.314 176.117 0.205 0.000 0.992 244 I CA -0.562 60.913 61.300 0.292 0.000 1.149 244 I CB 1.743 39.925 38.000 0.304 0.000 1.315 244 I HN 0.619 nan 8.210 nan 0.000 0.446 245 C N 7.263 126.643 119.300 0.133 0.000 2.369 245 C HA 0.862 5.325 4.460 0.005 0.000 0.322 245 C C -0.189 174.800 174.990 -0.002 0.000 1.258 245 C CA -0.353 58.698 59.018 0.056 0.000 1.487 245 C CB 0.448 28.197 27.740 0.016 0.000 2.165 245 C HN 0.988 nan 8.230 nan 0.000 0.483 246 R N 4.678 125.169 120.500 -0.015 0.000 2.810 246 R HA 0.967 5.310 4.340 0.005 0.000 0.266 246 R C -0.556 175.682 176.300 -0.104 0.000 1.061 246 R CA -0.092 55.965 56.100 -0.072 0.000 0.943 246 R CB 0.808 31.087 30.300 -0.036 0.000 1.237 246 R HN 0.728 nan 8.270 nan 0.000 0.459 247 A N -1.187 121.511 122.820 -0.203 0.000 3.141 247 A HA 0.542 4.865 4.320 0.005 0.000 0.187 247 A C 0.261 177.729 177.584 -0.193 0.000 1.089 247 A CA 0.783 52.708 52.037 -0.187 0.000 1.284 247 A CB -0.720 18.146 19.000 -0.222 0.000 1.762 247 A HN 1.126 nan 8.150 nan 0.000 0.626 248 H N -1.036 117.746 119.070 -0.481 0.000 4.880 248 H HA -0.205 4.354 4.556 0.006 0.000 0.084 248 H C 0.427 175.707 175.328 -0.081 0.000 0.577 248 H CA 2.390 58.224 56.048 -0.356 0.000 1.124 248 H CB -0.889 28.564 29.762 -0.515 0.000 0.507 248 H HN 0.713 nan 8.280 nan 0.000 0.707 249 Q N 1.021 120.754 119.800 -0.112 0.000 2.322 249 Q HA 0.523 4.866 4.340 0.005 0.000 0.265 249 Q C -0.690 175.029 176.000 -0.470 0.000 0.985 249 Q CA -0.215 55.408 55.803 -0.300 0.000 0.849 249 Q CB 1.685 30.259 28.738 -0.273 0.000 1.274 249 Q HN 0.288 nan 8.270 nan 0.000 0.449 250 V N 5.799 125.150 119.914 -0.938 0.000 2.521 250 V HA 0.274 4.397 4.120 0.005 0.000 0.286 250 V C -0.527 175.093 176.094 -0.790 0.000 1.034 250 V CA 0.101 61.466 62.300 -1.559 0.000 1.045 250 V CB 0.690 31.481 31.823 -1.720 0.000 0.974 250 V HN 0.562 nan 8.190 nan 0.000 0.480 251 V N 4.188 123.745 119.914 -0.595 0.000 2.604 251 V HA 0.594 4.717 4.120 0.005 0.000 0.305 251 V C 0.965 176.902 176.094 -0.263 0.000 1.043 251 V CA -0.078 62.020 62.300 -0.338 0.000 0.888 251 V CB 1.505 33.179 31.823 -0.249 0.000 0.995 251 V HN 0.939 nan 8.190 nan 0.000 0.429 252 E N 1.585 121.670 120.200 -0.191 0.000 2.171 252 E HA -0.251 4.102 4.350 0.005 0.000 0.197 252 E C 0.448 176.987 176.600 -0.102 0.000 0.997 252 E CA 1.975 58.304 56.400 -0.117 0.000 0.810 252 E CB -0.109 29.546 29.700 -0.075 0.000 0.738 252 E HN 0.788 nan 8.360 nan 0.000 0.467 253 D N -0.398 119.905 120.400 -0.161 0.000 2.342 253 D HA 0.142 4.785 4.640 0.005 0.000 0.221 253 D C 1.146 177.389 176.300 -0.095 0.000 1.101 253 D CA 0.717 54.617 54.000 -0.166 0.000 0.837 253 D CB 0.996 41.611 40.800 -0.308 0.000 0.938 253 D HN 0.450 nan 8.370 nan 0.000 0.508 254 G N 0.774 109.556 108.800 -0.029 0.000 2.336 254 G HA2 -0.286 3.677 3.960 0.005 0.000 0.233 254 G HA3 -0.286 3.677 3.960 0.005 0.000 0.233 254 G C 0.115 175.128 174.900 0.188 0.000 1.053 254 G CA 0.512 45.690 45.100 0.130 0.000 0.625 254 G HN 0.408 nan 8.290 nan 0.000 0.511 255 Y N -0.684 119.530 120.300 -0.144 0.000 2.609 255 Y HA 0.847 5.400 4.550 0.005 0.000 0.336 255 Y C -0.814 174.909 175.900 -0.296 0.000 1.129 255 Y CA -1.613 56.341 58.100 -0.243 0.000 1.040 255 Y CB 1.091 39.325 38.460 -0.376 0.000 1.310 255 Y HN 0.360 nan 8.280 nan 0.000 0.460 256 E N 1.904 121.910 120.200 -0.323 0.000 2.311 256 E HA 0.436 4.789 4.350 0.005 0.000 0.281 256 E C -2.174 174.307 176.600 -0.198 0.000 0.905 256 E CA -0.622 55.596 56.400 -0.304 0.000 0.778 256 E CB 1.529 31.110 29.700 -0.199 0.000 1.240 256 E HN 0.540 nan 8.360 nan 0.000 0.410 257 F N 3.324 123.257 119.950 -0.028 0.000 2.389 257 F HA 0.495 5.025 4.527 0.005 0.000 0.337 257 F C -0.120 175.757 175.800 0.129 0.000 1.112 257 F CA -0.125 57.909 58.000 0.057 0.000 1.192 257 F CB 0.825 39.839 39.000 0.023 0.000 1.185 257 F HN 0.381 nan 8.300 nan 0.000 0.552 258 F N 1.625 121.706 119.950 0.217 0.000 2.578 258 F HA 0.599 5.129 4.527 0.005 0.000 0.311 258 F C -0.130 175.727 175.800 0.095 0.000 1.094 258 F CA -1.140 56.916 58.000 0.093 0.000 0.923 258 F CB 1.640 40.659 39.000 0.032 0.000 1.230 258 F HN 0.666 nan 8.300 nan 0.000 0.450 259 A N 4.398 126.759 122.820 -0.766 0.000 2.416 259 A HA -0.210 4.113 4.320 0.005 0.000 0.293 259 A C 0.611 178.073 177.584 -0.204 0.000 1.452 259 A CA 1.310 53.011 52.037 -0.560 0.000 0.738 259 A CB -2.226 16.422 19.000 -0.585 0.000 1.123 259 A HN 1.009 nan 8.150 nan 0.000 0.389 260 K N -1.220 119.088 120.400 -0.153 0.000 3.257 260 K HA -0.260 4.063 4.320 0.005 0.000 0.270 260 K C 0.630 177.177 176.600 -0.089 0.000 0.984 260 K CA 0.895 57.117 56.287 -0.108 0.000 0.739 260 K CB -1.196 31.249 32.500 -0.092 0.000 1.351 260 K HN 1.113 nan 8.250 nan 0.000 0.463 261 R N -1.782 118.680 120.500 -0.064 0.000 3.758 261 R HA -0.288 4.056 4.340 0.005 0.000 0.299 261 R C 0.526 176.919 176.300 0.155 0.000 1.182 261 R CA 1.480 57.552 56.100 -0.046 0.000 0.809 261 R CB -1.576 28.436 30.300 -0.480 0.000 1.249 261 R HN 0.579 nan 8.270 nan 0.000 0.497 262 Q N 0.063 119.956 119.800 0.155 0.000 2.408 262 Q HA 0.222 4.566 4.340 0.005 0.000 0.205 262 Q C 0.588 176.746 176.000 0.263 0.000 0.919 262 Q CA 0.566 56.471 55.803 0.169 0.000 0.932 262 Q CB 0.538 29.330 28.738 0.090 0.000 1.058 262 Q HN 0.408 nan 8.270 nan 0.000 0.517 263 L N -0.429 121.002 121.223 0.347 0.000 2.472 263 L HA 0.621 4.964 4.340 0.005 0.000 0.260 263 L C -1.817 175.249 176.870 0.326 0.000 0.963 263 L CA -0.873 54.177 54.840 0.351 0.000 0.829 263 L CB 2.380 44.699 42.059 0.433 0.000 1.348 263 L HN -0.248 nan 8.230 nan 0.000 0.408 264 V N 3.144 123.167 119.914 0.182 0.000 2.709 264 V HA 0.637 4.760 4.120 0.005 0.000 0.308 264 V C -0.578 175.507 176.094 -0.015 0.000 1.062 264 V CA 0.001 62.293 62.300 -0.012 0.000 0.901 264 V CB 2.460 34.203 31.823 -0.133 0.000 1.003 264 V HN 0.879 nan 8.190 nan 0.000 0.425 265 T N 8.101 122.615 114.554 -0.067 0.000 2.771 265 T HA 0.607 4.960 4.350 0.005 0.000 0.281 265 T C -0.516 174.171 174.700 -0.021 0.000 0.982 265 T CA -0.176 61.892 62.100 -0.054 0.000 0.978 265 T CB 0.814 69.627 68.868 -0.092 0.000 0.930 265 T HN 0.522 nan 8.240 nan 0.000 0.447 266 L N 3.608 124.830 121.223 -0.002 0.000 2.341 266 L HA 0.646 4.989 4.340 0.005 0.000 0.278 266 L C -1.081 175.822 176.870 0.054 0.000 1.005 266 L CA -0.913 53.947 54.840 0.034 0.000 0.818 266 L CB 1.537 43.589 42.059 -0.010 0.000 1.259 266 L HN 0.579 nan 8.230 nan 0.000 0.418 267 F N 1.227 121.123 119.950 -0.089 0.000 2.536 267 F HA 0.309 4.840 4.527 0.006 0.000 0.322 267 F C 0.506 176.258 175.800 -0.080 0.000 1.144 267 F CA -0.187 57.735 58.000 -0.129 0.000 0.924 267 F CB 2.009 40.897 39.000 -0.187 0.000 1.181 267 F HN 0.330 nan 8.300 nan 0.000 0.438 268 S N 3.782 119.300 115.700 -0.302 0.000 2.572 268 S HA 0.391 4.864 4.470 0.005 0.000 0.228 268 S C 0.263 174.795 174.600 -0.113 0.000 0.963 268 S CA 0.034 58.146 58.200 -0.147 0.000 0.939 268 S CB 0.277 63.393 63.200 -0.139 0.000 0.804 268 S HN 0.604 nan 8.310 nan 0.000 0.480 269 A N 3.155 125.889 122.820 -0.143 0.000 2.394 269 A HA 0.641 4.964 4.320 0.005 0.000 0.333 269 A C -2.962 174.785 177.584 0.270 0.000 1.397 269 A CA -1.864 50.213 52.037 0.067 0.000 0.884 269 A CB 0.298 19.339 19.000 0.068 0.000 1.147 269 A HN 0.066 nan 8.150 nan 0.000 0.505 270 P HA 0.092 nan 4.420 nan 0.000 0.268 270 P C 0.265 177.701 177.300 0.226 0.000 1.205 270 P CA 0.382 63.596 63.100 0.190 0.000 0.771 270 P CB 0.349 32.125 31.700 0.126 0.000 0.858 271 N N 1.374 120.207 118.700 0.222 0.000 2.714 271 N HA -0.266 4.477 4.740 0.005 0.000 0.253 271 N C -0.958 174.738 175.510 0.310 0.000 1.024 271 N CA 0.408 53.595 53.050 0.227 0.000 0.726 271 N CB -1.962 36.617 38.487 0.152 0.000 0.908 271 N HN 0.484 nan 8.380 nan 0.000 0.542 272 Y N 0.402 120.851 120.300 0.247 0.000 2.895 272 Y HA -0.009 4.545 4.550 0.005 0.000 0.334 272 Y C 1.783 177.873 175.900 0.317 0.000 1.261 272 Y CA 0.892 59.157 58.100 0.275 0.000 1.560 272 Y CB 0.111 38.688 38.460 0.196 0.000 1.253 272 Y HN 0.486 nan 8.280 nan 0.000 0.582 273 C N 4.126 123.319 119.300 -0.178 0.000 4.378 273 C HA -0.265 4.199 4.460 0.005 0.000 0.279 273 C C 1.658 176.627 174.990 -0.036 0.000 1.481 273 C CA 1.128 60.017 59.018 -0.215 0.000 1.849 273 C CB -2.205 25.338 27.740 -0.328 0.000 1.542 273 C HN 1.719 nan 8.230 nan 0.000 0.743 274 G N 0.103 108.931 108.800 0.047 0.000 2.189 274 G HA2 -0.352 3.611 3.960 0.005 0.000 0.267 274 G HA3 -0.352 3.611 3.960 0.005 0.000 0.267 274 G C 0.456 175.355 174.900 -0.003 0.000 0.975 274 G CA 1.536 46.658 45.100 0.036 0.000 0.644 274 G HN 1.023 nan 8.290 nan 0.000 0.537 275 E N -1.122 119.058 120.200 -0.033 0.000 2.288 275 E HA 0.350 4.704 4.350 0.005 0.000 0.200 275 E C 0.731 177.201 176.600 -0.217 0.000 0.880 275 E CA -0.562 55.729 56.400 -0.181 0.000 0.971 275 E CB 0.128 29.621 29.700 -0.345 0.000 0.954 275 E HN 0.331 nan 8.360 nan 0.000 0.489 276 F N 2.507 122.464 119.950 0.011 0.000 2.506 276 F HA 0.138 4.668 4.527 0.006 0.000 0.351 276 F C 0.989 176.805 175.800 0.027 0.000 1.136 276 F CA -0.077 57.933 58.000 0.018 0.000 1.298 276 F CB 0.505 39.527 39.000 0.038 0.000 1.145 276 F HN -0.061 nan 8.300 nan 0.000 0.593 277 D N 1.605 122.103 120.400 0.165 0.000 2.895 277 D HA 0.010 4.653 4.640 0.005 0.000 0.258 277 D C -0.223 176.138 176.300 0.100 0.000 1.311 277 D CA -0.059 54.004 54.000 0.105 0.000 0.843 277 D CB -0.173 40.657 40.800 0.051 0.000 1.055 277 D HN 0.516 nan 8.370 nan 0.000 0.486 278 N N -0.114 118.665 118.700 0.133 0.000 2.513 278 N HA 0.278 5.021 4.740 0.005 0.000 0.274 278 N C -0.164 175.397 175.510 0.085 0.000 1.189 278 N CA -0.419 52.674 53.050 0.072 0.000 0.975 278 N CB 1.739 40.233 38.487 0.011 0.000 1.157 278 N HN -0.161 nan 8.380 nan 0.000 0.465 279 A N 0.332 123.186 122.820 0.056 0.000 2.242 279 A HA 0.746 5.069 4.320 0.005 0.000 0.304 279 A C 0.412 178.058 177.584 0.102 0.000 1.100 279 A CA -0.260 51.818 52.037 0.069 0.000 0.860 279 A CB 0.352 19.380 19.000 0.046 0.000 1.168 279 A HN 0.823 nan 8.150 nan 0.000 0.503 280 G N -1.802 107.055 108.800 0.094 0.000 2.511 280 G HA2 0.751 4.714 3.960 0.005 0.000 0.318 280 G HA3 0.751 4.714 3.960 0.005 0.000 0.318 280 G C -0.623 174.326 174.900 0.082 0.000 1.210 280 G CA 0.022 45.183 45.100 0.102 0.000 0.969 280 G HN 1.665 nan 8.290 nan 0.000 0.484 281 A N 0.423 123.291 122.820 0.079 0.000 2.587 281 A HA 0.820 5.143 4.320 0.005 0.000 0.293 281 A C -0.917 176.663 177.584 -0.006 0.000 1.087 281 A CA -0.643 51.433 52.037 0.065 0.000 0.692 281 A CB 1.990 21.107 19.000 0.194 0.000 1.291 281 A HN 1.119 nan 8.150 nan 0.000 0.407 282 M N 2.310 121.880 119.600 -0.049 0.000 2.326 282 M HA 0.682 5.165 4.480 0.005 0.000 0.292 282 M C -1.403 174.795 176.300 -0.171 0.000 1.081 282 M CA -0.502 54.733 55.300 -0.108 0.000 0.919 282 M CB 1.753 34.291 32.600 -0.102 0.000 1.634 282 M HN 0.886 nan 8.290 nan 0.000 0.451 283 M N 3.427 122.883 119.600 -0.241 0.000 2.238 283 M HA 0.487 4.971 4.480 0.005 0.000 0.350 283 M C -1.432 174.626 176.300 -0.404 0.000 1.138 283 M CA -0.040 54.978 55.300 -0.470 0.000 1.040 283 M CB 1.584 33.915 32.600 -0.449 0.000 1.639 283 M HN 0.736 nan 8.290 nan 0.000 0.451 284 S N 3.630 119.061 115.700 -0.449 0.000 2.449 284 S HA 0.620 5.094 4.470 0.005 0.000 0.310 284 S C -0.980 173.443 174.600 -0.295 0.000 1.096 284 S CA -0.729 57.280 58.200 -0.318 0.000 1.095 284 S CB 1.529 64.579 63.200 -0.251 0.000 1.007 284 S HN 0.580 nan 8.310 nan 0.000 0.474 285 V N 4.320 124.100 119.914 -0.225 0.000 2.409 285 V HA 0.338 4.461 4.120 0.005 0.000 0.291 285 V C -0.140 175.877 176.094 -0.129 0.000 1.020 285 V CA -0.996 61.204 62.300 -0.167 0.000 0.848 285 V CB 1.397 33.137 31.823 -0.138 0.000 0.990 285 V HN 0.928 nan 8.190 nan 0.000 0.430 286 D N 2.825 123.163 120.400 -0.103 0.000 2.478 286 D HA 0.237 4.881 4.640 0.005 0.000 0.274 286 D C 0.867 177.131 176.300 -0.060 0.000 1.234 286 D CA -0.614 53.339 54.000 -0.079 0.000 1.069 286 D CB 0.836 41.596 40.800 -0.067 0.000 1.113 286 D HN 0.393 nan 8.370 nan 0.000 0.571 287 E N -1.312 118.860 120.200 -0.047 0.000 2.153 287 E HA -0.101 4.253 4.350 0.005 0.000 0.194 287 E C 1.673 178.256 176.600 -0.028 0.000 0.988 287 E CA 1.867 58.245 56.400 -0.035 0.000 0.811 287 E CB -0.522 29.162 29.700 -0.028 0.000 0.746 287 E HN 0.685 nan 8.360 nan 0.000 0.466 288 T N -1.324 113.213 114.554 -0.027 0.000 3.194 288 T HA 0.149 4.502 4.350 0.005 0.000 0.251 288 T C 0.936 175.624 174.700 -0.019 0.000 1.132 288 T CA -0.087 62.002 62.100 -0.020 0.000 1.028 288 T CB -0.400 68.458 68.868 -0.017 0.000 0.976 288 T HN 0.188 nan 8.240 nan 0.000 0.535 289 L N -0.939 120.268 121.223 -0.028 0.000 4.232 289 L HA -0.128 4.215 4.340 0.005 0.000 0.415 289 L C 0.190 177.046 176.870 -0.022 0.000 1.168 289 L CA 0.035 54.859 54.840 -0.026 0.000 0.966 289 L CB -1.717 40.337 42.059 -0.008 0.000 2.052 289 L HN 0.426 nan 8.230 nan 0.000 0.887 290 M N -0.148 119.433 119.600 -0.031 0.000 2.249 290 M HA 0.283 4.766 4.480 0.005 0.000 0.351 290 M C 0.347 176.609 176.300 -0.064 0.000 1.180 290 M CA 0.282 55.567 55.300 -0.025 0.000 1.127 290 M CB 1.011 33.599 32.600 -0.020 0.000 1.546 290 M HN 0.176 nan 8.290 nan 0.000 0.461 291 C N 1.995 121.260 119.300 -0.059 0.000 2.365 291 C HA 0.806 5.269 4.460 0.005 0.000 0.349 291 C C 0.273 175.121 174.990 -0.236 0.000 1.191 291 C CA -0.669 58.229 59.018 -0.199 0.000 2.114 291 C CB 1.248 28.870 27.740 -0.196 0.000 2.367 291 C HN 0.922 nan 8.230 nan 0.000 0.530 292 S N 0.659 116.080 115.700 -0.465 0.000 2.540 292 S HA 0.818 5.291 4.470 0.005 0.000 0.275 292 S C -1.303 172.914 174.600 -0.639 0.000 1.123 292 S CA -0.552 57.450 58.200 -0.330 0.000 0.907 292 S CB 0.816 63.915 63.200 -0.168 0.000 1.081 292 S HN 0.500 nan 8.310 nan 0.000 0.476 293 F N 1.074 120.904 119.950 -0.199 0.000 2.493 293 F HA 0.597 5.127 4.527 0.006 0.000 0.329 293 F C 0.175 175.835 175.800 -0.233 0.000 1.126 293 F CA -0.636 57.156 58.000 -0.346 0.000 0.937 293 F CB 2.138 40.662 39.000 -0.792 0.000 1.146 293 F HN 0.614 nan 8.300 nan 0.000 0.442 294 Q N 3.444 123.209 119.800 -0.058 0.000 2.278 294 Q HA 0.499 4.842 4.340 0.005 0.000 0.257 294 Q C -1.233 174.741 176.000 -0.044 0.000 0.928 294 Q CA -0.368 55.404 55.803 -0.052 0.000 0.932 294 Q CB 0.855 29.553 28.738 -0.066 0.000 1.221 294 Q HN 0.441 nan 8.270 nan 0.000 0.434 295 I N 5.106 125.656 120.570 -0.035 0.000 2.359 295 I HA 0.297 4.471 4.170 0.005 0.000 0.294 295 I C -0.431 175.622 176.117 -0.108 0.000 0.987 295 I CA -0.614 60.684 61.300 -0.004 0.000 1.225 295 I CB 0.964 38.997 38.000 0.055 0.000 1.366 295 I HN 0.687 nan 8.210 nan 0.000 0.466 296 L N 5.543 126.720 121.223 -0.076 0.000 2.294 296 L HA 0.341 4.684 4.340 0.005 0.000 0.283 296 L C 0.086 176.938 176.870 -0.029 0.000 1.015 296 L CA -0.991 53.782 54.840 -0.113 0.000 0.831 296 L CB 1.299 43.313 42.059 -0.074 0.000 1.217 296 L HN 0.450 nan 8.230 nan 0.000 0.420 297 K N 5.062 125.443 120.400 -0.031 0.000 2.295 297 K HA 0.266 4.589 4.320 0.005 0.000 0.270 297 K C -2.175 174.447 176.600 0.037 0.000 1.011 297 K CA -1.431 54.864 56.287 0.012 0.000 0.953 297 K CB 0.404 32.911 32.500 0.012 0.000 0.956 297 K HN 0.227 nan 8.250 nan 0.000 0.477 298 P HA 0.049 nan 4.420 nan 0.000 0.267 298 P C -1.020 176.320 177.300 0.067 0.000 1.205 298 P CA -0.091 63.053 63.100 0.073 0.000 0.765 298 P CB 0.988 32.736 31.700 0.080 0.000 0.828 299 A N 0.000 122.867 122.820 0.078 0.000 2.254 299 A HA 0.000 4.323 4.320 0.005 0.000 0.244 299 A CA 0.000 52.083 52.037 0.077 0.000 0.836 299 A CB 0.000 19.058 19.000 0.096 0.000 0.831 299 A HN 0.000 nan 8.150 nan 0.000 0.486