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 3flo_1_A DATA FIRST_RESID 248 DATA SEQUENCE RTMRQNLQEA SDVLDDQIES FTKIIQNHYK LSPNDFADPT IQSQSEIYAV DATA SEQUENCE GRIVPDSPTY DKFLNPESLS LETSRMGGVG RRVRLDLSQV NELSFFLGQI DATA SEQUENCE VAFKGKNANG DYFTVNSILP LPYPNSPVST SQELQEFQAN LEGSSLKVIV DATA SEQUENCE TCGPYFANDN FSLELLQEFI DSINNEVKPH VLIMFGPFID ITHPLIASGK DATA SEQUENCE LPNFPQFKTQ PKTLDELFLK LFTPILKTIS PHIQTVLIPS TKDAISNHAA DATA SEQUENCE YPQASLIRKA LQLPKRNFKC MANPSSFQIN EIYFGCSNVD TFKDLKEVIK DATA SEQUENCE GGTTSSRYRL DRVSEHILQQ RRYYPIFPGS IRTXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXHI SGADLDVSYL GLTEFVGGFS PDIMIIPSEL QHFARVVQNV DATA SEQUENCE VVINPGRFIR ATGNRGSYAQ ITVQCPDLED GKLTLVEGEE PVYLHNVWKR DATA SEQUENCE ARVDLIAS 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 248 R HA 0.000 nan 4.340 nan 0.000 0.208 248 R C 0.000 176.235 176.300 -0.109 0.000 0.893 248 R CA 0.000 56.027 56.100 -0.122 0.000 0.921 248 R CB 0.000 30.155 30.300 -0.241 0.000 0.687 249 T N 1.381 115.925 114.554 -0.016 0.000 2.852 249 T HA 0.414 4.764 4.350 0.000 0.000 0.281 249 T C 0.464 175.199 174.700 0.058 0.000 0.993 249 T CA -0.818 61.290 62.100 0.014 0.000 0.933 249 T CB 0.549 69.432 68.868 0.025 0.000 1.187 249 T HN 0.560 nan 8.240 nan 0.000 0.559 250 M N 2.924 122.563 119.600 0.065 0.000 3.011 250 M HA 0.275 4.755 4.480 0.000 0.000 0.292 250 M C 0.166 176.509 176.300 0.072 0.000 1.440 250 M CA 0.129 55.475 55.300 0.078 0.000 1.552 250 M CB -0.282 32.356 32.600 0.063 0.000 1.187 250 M HN 0.267 nan 8.290 nan 0.000 0.520 251 R N 1.534 122.090 120.500 0.093 0.000 2.562 251 R HA 0.418 4.758 4.340 0.000 0.000 0.298 251 R C -0.988 175.372 176.300 0.100 0.000 0.961 251 R CA -0.458 55.693 56.100 0.084 0.000 0.881 251 R CB 1.679 32.028 30.300 0.081 0.000 1.159 251 R HN 0.508 nan 8.270 nan 0.000 0.450 252 Q N 2.560 122.406 119.800 0.075 0.000 2.330 252 Q HA 0.248 4.588 4.340 0.000 0.000 0.269 252 Q C -1.344 174.687 176.000 0.053 0.000 1.022 252 Q CA -0.839 55.009 55.803 0.075 0.000 0.796 252 Q CB 2.196 30.978 28.738 0.074 0.000 1.271 252 Q HN 0.443 nan 8.270 nan 0.000 0.450 253 N N 3.491 122.217 118.700 0.043 0.000 2.442 253 N HA 0.102 4.842 4.740 0.000 0.000 0.274 253 N C 0.070 175.590 175.510 0.016 0.000 1.002 253 N CA -0.284 52.780 53.050 0.023 0.000 0.910 253 N CB 1.450 39.944 38.487 0.012 0.000 1.244 253 N HN 0.501 nan 8.380 nan 0.000 0.492 254 L N 3.803 125.038 121.223 0.019 0.000 2.083 254 L HA -0.062 4.278 4.340 0.000 0.000 0.209 254 L C 2.190 179.061 176.870 0.001 0.000 1.083 254 L CA 1.955 56.806 54.840 0.019 0.000 0.752 254 L CB -0.740 41.333 42.059 0.023 0.000 0.899 254 L HN 0.724 nan 8.230 nan 0.000 0.433 255 Q N -0.103 119.693 119.800 -0.006 0.000 2.084 255 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 255 Q C 2.234 178.214 176.000 -0.033 0.000 0.978 255 Q CA 2.226 58.019 55.803 -0.017 0.000 0.844 255 Q CB -0.263 28.465 28.738 -0.016 0.000 0.898 255 Q HN 0.651 nan 8.270 nan 0.000 0.426 256 E N -1.120 119.057 120.200 -0.037 0.000 2.107 256 E HA -0.117 4.233 4.350 0.000 0.000 0.191 256 E C 1.743 178.298 176.600 -0.076 0.000 0.982 256 E CA 0.840 57.202 56.400 -0.064 0.000 0.809 256 E CB -0.220 29.437 29.700 -0.071 0.000 0.756 256 E HN 0.448 nan 8.360 nan 0.000 0.459 257 A N 0.952 123.741 122.820 -0.051 0.000 1.877 257 A HA -0.209 4.111 4.320 0.000 0.000 0.216 257 A C 2.360 179.895 177.584 -0.081 0.000 1.186 257 A CA 2.115 54.119 52.037 -0.055 0.000 0.620 257 A CB -0.844 18.154 19.000 -0.003 0.000 0.822 257 A HN 0.451 nan 8.150 nan 0.000 0.443 258 S N 0.274 115.941 115.700 -0.055 0.000 2.382 258 S HA -0.199 4.271 4.470 0.000 0.000 0.228 258 S C 1.456 176.010 174.600 -0.075 0.000 1.027 258 S CA 1.441 59.605 58.200 -0.060 0.000 0.991 258 S CB -0.618 62.562 63.200 -0.032 0.000 0.823 258 S HN 0.490 nan 8.310 nan 0.000 0.469 259 D N 1.712 122.069 120.400 -0.071 0.000 2.116 259 D HA -0.086 4.554 4.640 0.000 0.000 0.193 259 D C 2.100 178.345 176.300 -0.092 0.000 0.998 259 D CA 1.302 55.256 54.000 -0.076 0.000 0.836 259 D CB -0.760 39.995 40.800 -0.074 0.000 0.951 259 D HN 0.338 nan 8.370 nan 0.000 0.449 260 V N 0.682 120.532 119.914 -0.107 0.000 2.343 260 V HA -0.198 3.922 4.120 0.000 0.000 0.247 260 V C 2.561 178.579 176.094 -0.127 0.000 1.051 260 V CA 1.119 63.350 62.300 -0.116 0.000 1.036 260 V CB -0.364 31.385 31.823 -0.123 0.000 0.654 260 V HN 0.197 nan 8.190 nan 0.000 0.451 261 L N -0.293 120.836 121.223 -0.157 0.000 2.109 261 L HA -0.149 4.191 4.340 0.000 0.000 0.207 261 L C 2.325 179.125 176.870 -0.117 0.000 1.086 261 L CA 1.687 56.419 54.840 -0.181 0.000 0.760 261 L CB -0.595 41.319 42.059 -0.242 0.000 0.910 261 L HN 0.361 nan 8.230 nan 0.000 0.437 262 D N 0.281 120.623 120.400 -0.097 0.000 2.097 262 D HA -0.261 4.379 4.640 0.000 0.000 0.195 262 D C 1.796 178.049 176.300 -0.077 0.000 0.989 262 D CA 1.448 55.401 54.000 -0.078 0.000 0.827 262 D CB 0.053 40.812 40.800 -0.068 0.000 0.966 262 D HN 0.237 nan 8.370 nan 0.000 0.456 263 D N -0.746 119.604 120.400 -0.083 0.000 2.218 263 D HA -0.135 4.505 4.640 0.000 0.000 0.204 263 D C 1.978 178.225 176.300 -0.088 0.000 0.976 263 D CA 0.933 54.880 54.000 -0.088 0.000 0.853 263 D CB 0.003 40.748 40.800 -0.092 0.000 0.939 263 D HN 0.289 nan 8.370 nan 0.000 0.481 264 Q N -0.366 119.393 119.800 -0.069 0.000 2.096 264 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 264 Q C 2.355 178.384 176.000 0.048 0.000 0.982 264 Q CA 1.179 56.972 55.803 -0.017 0.000 0.850 264 Q CB -0.035 28.711 28.738 0.014 0.000 0.901 264 Q HN 0.466 nan 8.270 nan 0.000 0.422 265 I N 0.604 121.173 120.570 -0.002 0.000 2.202 265 I HA -0.236 3.934 4.170 0.000 0.000 0.242 265 I C 2.196 178.299 176.117 -0.022 0.000 1.091 265 I CA 0.884 62.182 61.300 -0.004 0.000 1.368 265 I CB -0.200 37.768 38.000 -0.054 0.000 1.058 265 I HN 0.143 nan 8.210 nan 0.000 0.410 266 E N 0.568 120.730 120.200 -0.063 0.000 2.106 266 E HA -0.190 4.160 4.350 0.000 0.000 0.192 266 E C 2.363 178.891 176.600 -0.119 0.000 0.984 266 E CA 1.713 58.057 56.400 -0.093 0.000 0.806 266 E CB -0.329 29.315 29.700 -0.094 0.000 0.750 266 E HN 0.500 nan 8.360 nan 0.000 0.458 267 S N 0.059 115.668 115.700 -0.152 0.000 2.387 267 S HA -0.093 4.377 4.470 0.000 0.000 0.226 267 S C 1.943 176.369 174.600 -0.290 0.000 1.026 267 S CA 0.462 58.515 58.200 -0.244 0.000 0.972 267 S CB -0.394 62.615 63.200 -0.318 0.000 0.814 267 S HN 0.067 nan 8.310 nan 0.000 0.477 268 F N 2.619 122.492 119.950 -0.130 0.000 2.293 268 F HA 0.059 4.586 4.527 0.000 0.000 0.300 268 F C 2.803 178.517 175.800 -0.144 0.000 1.086 268 F CA 1.281 59.202 58.000 -0.131 0.000 1.375 268 F CB -1.171 37.747 39.000 -0.136 0.000 1.045 268 F HN 0.217 nan 8.300 nan 0.000 0.516 269 T N -0.303 114.235 114.554 -0.027 0.000 2.708 269 T HA -0.205 4.145 4.350 0.000 0.000 0.266 269 T C 2.029 176.595 174.700 -0.222 0.000 1.037 269 T CA 1.448 63.438 62.100 -0.184 0.000 1.146 269 T CB -0.177 68.537 68.868 -0.256 0.000 0.865 269 T HN 0.194 nan 8.240 nan 0.000 0.435 270 K N 0.375 120.673 120.400 -0.169 0.000 2.097 270 K HA 0.074 4.394 4.320 0.000 0.000 0.205 270 K C 2.224 178.771 176.600 -0.088 0.000 1.050 270 K CA 0.973 57.173 56.287 -0.145 0.000 0.938 270 K CB -0.278 32.141 32.500 -0.135 0.000 0.718 270 K HN 0.310 nan 8.250 nan 0.000 0.442 271 I N 1.110 121.638 120.570 -0.069 0.000 2.226 271 I HA -0.290 3.880 4.170 0.000 0.000 0.245 271 I C 2.118 178.290 176.117 0.091 0.000 1.100 271 I CA 0.906 62.202 61.300 -0.006 0.000 1.374 271 I CB -0.163 37.828 38.000 -0.013 0.000 1.057 271 I HN 0.145 nan 8.210 nan 0.000 0.413 272 I N 0.368 121.005 120.570 0.112 0.000 2.252 272 I HA -0.269 3.901 4.170 0.000 0.000 0.245 272 I C 2.523 178.766 176.117 0.210 0.000 1.102 272 I CA 1.667 63.097 61.300 0.216 0.000 1.385 272 I CB -1.067 37.031 38.000 0.163 0.000 1.064 272 I HN 0.385 nan 8.210 nan 0.000 0.414 273 Q N 0.386 120.205 119.800 0.031 0.000 2.084 273 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 273 Q C 2.011 178.041 176.000 0.049 0.000 0.978 273 Q CA 1.365 57.175 55.803 0.012 0.000 0.844 273 Q CB -0.097 28.553 28.738 -0.148 0.000 0.898 273 Q HN 0.517 nan 8.270 nan 0.000 0.426 274 N N -0.033 118.687 118.700 0.032 0.000 2.106 274 N HA -0.169 4.571 4.740 0.000 0.000 0.188 274 N C 1.656 177.195 175.510 0.050 0.000 1.029 274 N CA 1.311 54.378 53.050 0.029 0.000 0.848 274 N CB -0.443 38.049 38.487 0.008 0.000 1.007 274 N HN 0.316 nan 8.380 nan 0.000 0.423 275 H N -0.335 118.727 119.070 -0.014 0.000 2.321 275 H HA -0.042 4.514 4.556 0.000 0.000 0.300 275 H C 0.929 176.137 175.328 -0.200 0.000 1.087 275 H CA 1.681 57.658 56.048 -0.118 0.000 1.319 275 H CB -0.197 29.467 29.762 -0.164 0.000 1.379 275 H HN 0.256 nan 8.280 nan 0.000 0.501 276 Y N 0.508 120.786 120.300 -0.037 0.000 2.466 276 Y HA 0.172 4.722 4.550 0.000 0.000 0.272 276 Y C 0.353 176.206 175.900 -0.079 0.000 1.169 276 Y CA 0.013 58.059 58.100 -0.089 0.000 1.285 276 Y CB 0.301 38.740 38.460 -0.035 0.000 1.078 276 Y HN 0.009 nan 8.280 nan 0.000 0.523 277 K N 0.767 121.197 120.400 0.051 0.000 3.244 277 K HA -0.202 4.118 4.320 0.000 0.000 0.270 277 K C -1.007 175.620 176.600 0.044 0.000 1.016 277 K CA 0.314 56.615 56.287 0.025 0.000 0.754 277 K CB -2.154 30.341 32.500 -0.009 0.000 1.326 277 K HN 0.331 nan 8.250 nan 0.000 0.465 278 L N 0.394 121.654 121.223 0.062 0.000 2.334 278 L HA 0.387 4.727 4.340 0.000 0.000 0.272 278 L C 0.977 177.908 176.870 0.101 0.000 1.020 278 L CA -0.847 54.031 54.840 0.064 0.000 0.812 278 L CB 1.780 43.852 42.059 0.023 0.000 1.264 278 L HN 0.271 nan 8.230 nan 0.000 0.439 279 S N 0.727 116.497 115.700 0.116 0.000 2.585 279 S HA 0.399 4.869 4.470 0.000 0.000 0.277 279 S C -1.789 172.923 174.600 0.187 0.000 1.241 279 S CA -1.241 57.022 58.200 0.106 0.000 1.041 279 S CB 1.378 64.627 63.200 0.081 0.000 0.987 279 S HN 0.462 nan 8.310 nan 0.000 0.512 280 P HA -0.125 nan 4.420 nan 0.000 0.218 280 P C 0.601 178.027 177.300 0.209 0.000 1.146 280 P CA 1.160 64.329 63.100 0.115 0.000 0.813 280 P CB -0.236 31.468 31.700 0.006 0.000 0.778 281 N N 0.088 118.879 118.700 0.151 0.000 2.443 281 N HA -0.113 4.627 4.740 0.000 0.000 0.184 281 N C 1.117 176.723 175.510 0.159 0.000 1.037 281 N CA 0.938 54.067 53.050 0.131 0.000 0.896 281 N CB -0.771 37.768 38.487 0.086 0.000 0.959 281 N HN 0.236 nan 8.380 nan 0.000 0.442 282 D N -0.417 120.114 120.400 0.219 0.000 2.347 282 D HA 0.007 4.648 4.640 0.000 0.000 0.215 282 D C -0.211 176.141 176.300 0.086 0.000 0.976 282 D CA 0.341 54.443 54.000 0.171 0.000 0.884 282 D CB 0.031 40.931 40.800 0.166 0.000 0.915 282 D HN 0.139 nan 8.370 nan 0.000 0.526 283 F N 0.528 120.546 119.950 0.113 0.000 2.404 283 F HA 0.558 5.085 4.527 0.000 0.000 0.339 283 F C 0.673 176.507 175.800 0.058 0.000 1.105 283 F CA -0.835 57.224 58.000 0.097 0.000 1.087 283 F CB 1.501 40.529 39.000 0.046 0.000 1.143 283 F HN -0.249 nan 8.300 nan 0.000 0.491 284 A N 1.359 124.281 122.820 0.170 0.000 2.567 284 A HA 0.529 4.849 4.320 0.000 0.000 0.289 284 A C -1.575 176.043 177.584 0.056 0.000 1.177 284 A CA -0.755 51.341 52.037 0.099 0.000 0.694 284 A CB 1.103 20.145 19.000 0.069 0.000 1.292 284 A HN 0.509 nan 8.150 nan 0.000 0.425 285 D N 0.844 121.261 120.400 0.029 0.000 2.336 285 D HA 0.322 4.962 4.640 0.000 0.000 0.249 285 D C -1.503 174.780 176.300 -0.028 0.000 1.213 285 D CA -1.611 52.385 54.000 -0.007 0.000 0.870 285 D CB 1.130 41.930 40.800 0.000 0.000 1.076 285 D HN 0.168 nan 8.370 nan 0.000 0.483 286 P HA -0.042 nan 4.420 nan 0.000 0.241 286 P C 0.920 178.181 177.300 -0.064 0.000 1.191 286 P CA 0.536 63.517 63.100 -0.197 0.000 0.771 286 P CB 0.057 31.318 31.700 -0.731 0.000 0.929 287 T N -2.289 112.234 114.554 -0.053 0.000 3.088 287 T HA 0.129 4.479 4.350 0.000 0.000 0.259 287 T C 1.134 175.841 174.700 0.011 0.000 1.122 287 T CA -0.167 61.919 62.100 -0.024 0.000 1.095 287 T CB -0.710 68.134 68.868 -0.040 0.000 0.930 287 T HN 0.183 nan 8.240 nan 0.000 0.508 288 I N -1.620 118.964 120.570 0.025 0.000 2.797 288 I HA 0.560 4.730 4.170 0.000 0.000 0.307 288 I C -0.286 175.864 176.117 0.056 0.000 1.033 288 I CA -1.566 59.754 61.300 0.033 0.000 1.071 288 I CB 1.859 39.872 38.000 0.021 0.000 1.255 288 I HN -0.127 nan 8.210 nan 0.000 0.445 289 Q N 2.906 122.734 119.800 0.047 0.000 2.330 289 Q HA 0.299 4.639 4.340 0.000 0.000 0.279 289 Q C -0.524 175.501 176.000 0.042 0.000 1.024 289 Q CA 0.064 55.896 55.803 0.048 0.000 0.900 289 Q CB 0.713 29.471 28.738 0.034 0.000 1.221 289 Q HN 0.901 nan 8.270 nan 0.000 0.396 290 S N 2.061 117.787 115.700 0.043 0.000 2.627 290 S HA 0.259 4.729 4.470 0.000 0.000 0.283 290 S C 0.122 174.730 174.600 0.013 0.000 1.127 290 S CA -0.817 57.400 58.200 0.029 0.000 0.863 290 S CB 1.810 65.033 63.200 0.038 0.000 1.121 290 S HN 0.791 nan 8.310 nan 0.000 0.479 291 Q N 0.596 120.399 119.800 0.004 0.000 2.354 291 Q HA 0.148 4.488 4.340 0.000 0.000 0.203 291 Q C 0.402 176.391 176.000 -0.019 0.000 0.933 291 Q CA 0.670 56.467 55.803 -0.009 0.000 0.901 291 Q CB 0.269 29.002 28.738 -0.007 0.000 1.007 291 Q HN 0.852 nan 8.270 nan 0.000 0.495 292 S N -0.084 115.607 115.700 -0.014 0.000 2.549 292 S HA 0.331 4.801 4.470 0.000 0.000 0.297 292 S C -0.382 174.195 174.600 -0.038 0.000 1.115 292 S CA -0.924 57.260 58.200 -0.027 0.000 1.059 292 S CB 2.234 65.424 63.200 -0.016 0.000 1.046 292 S HN 0.047 nan 8.310 nan 0.000 0.506 293 E N 0.855 121.010 120.200 -0.075 0.000 2.392 293 E HA 0.355 4.705 4.350 0.000 0.000 0.264 293 E C -0.260 176.266 176.600 -0.123 0.000 1.024 293 E CA -0.100 56.230 56.400 -0.117 0.000 0.903 293 E CB 0.439 30.036 29.700 -0.171 0.000 0.963 293 E HN 0.676 nan 8.360 nan 0.000 0.432 294 I N -0.501 120.006 120.570 -0.104 0.000 3.074 294 I HA 0.417 4.587 4.170 0.000 0.000 0.310 294 I C -1.278 174.711 176.117 -0.213 0.000 1.153 294 I CA -1.081 60.155 61.300 -0.106 0.000 0.993 294 I CB 1.269 39.290 38.000 0.035 0.000 1.237 294 I HN 0.277 nan 8.210 nan 0.000 0.443 295 Y N 2.347 122.483 120.300 -0.273 0.000 2.334 295 Y HA 0.807 5.357 4.550 0.000 0.000 0.328 295 Y C 0.407 176.126 175.900 -0.301 0.000 1.130 295 Y CA -0.318 57.509 58.100 -0.454 0.000 1.163 295 Y CB 1.869 39.615 38.460 -1.190 0.000 1.207 295 Y HN 0.844 nan 8.280 nan 0.000 0.471 296 A N 2.020 124.897 122.820 0.094 0.000 2.515 296 A HA 0.839 5.159 4.320 0.000 0.000 0.298 296 A C -1.825 175.807 177.584 0.079 0.000 1.059 296 A CA -0.696 51.396 52.037 0.092 0.000 0.698 296 A CB 1.215 20.094 19.000 -0.201 0.000 1.289 296 A HN 0.464 nan 8.150 nan 0.000 0.404 297 V N 0.842 120.789 119.914 0.054 0.000 2.656 297 V HA 0.925 5.045 4.120 0.000 0.000 0.307 297 V C 0.577 176.583 176.094 -0.146 0.000 1.051 297 V CA 0.361 62.615 62.300 -0.077 0.000 0.893 297 V CB 1.596 33.412 31.823 -0.011 0.000 0.999 297 V HN 1.707 nan 8.190 nan 0.000 0.426 298 G N 3.064 111.720 108.800 -0.240 0.000 2.554 298 G HA2 0.588 4.548 3.960 0.000 0.000 0.306 298 G HA3 0.588 4.548 3.960 0.000 0.000 0.306 298 G C -1.725 173.024 174.900 -0.251 0.000 1.320 298 G CA -0.931 44.045 45.100 -0.207 0.000 0.800 298 G HN 0.686 nan 8.290 nan 0.000 0.481 299 R N 0.113 120.493 120.500 -0.201 0.000 2.393 299 R HA 0.517 4.858 4.340 0.000 0.000 0.310 299 R C -0.295 175.871 176.300 -0.223 0.000 0.968 299 R CA -0.786 55.186 56.100 -0.214 0.000 0.867 299 R CB 0.833 31.053 30.300 -0.134 0.000 1.124 299 R HN 0.316 nan 8.270 nan 0.000 0.450 300 I N 6.473 126.861 120.570 -0.304 0.000 2.581 300 I HA 0.030 4.200 4.170 0.000 0.000 0.285 300 I C 0.442 176.444 176.117 -0.193 0.000 1.129 300 I CA 0.347 61.478 61.300 -0.282 0.000 1.397 300 I CB 0.366 38.129 38.000 -0.395 0.000 1.399 300 I HN 0.450 nan 8.210 nan 0.000 0.537 301 V N 6.058 125.882 119.914 -0.151 0.000 3.102 301 V HA 0.716 4.836 4.120 0.000 0.000 0.312 301 V C -2.785 173.203 176.094 -0.177 0.000 1.135 301 V CA -2.459 59.756 62.300 -0.142 0.000 1.022 301 V CB 1.872 33.642 31.823 -0.088 0.000 1.056 301 V HN 0.405 nan 8.190 nan 0.000 0.436 302 P HA 0.245 nan 4.420 nan 0.000 0.272 302 P C -0.270 176.946 177.300 -0.140 0.000 1.230 302 P CA 0.179 63.100 63.100 -0.297 0.000 0.788 302 P CB 0.486 31.804 31.700 -0.637 0.000 0.949 303 D N -1.158 119.195 120.400 -0.079 0.000 2.355 303 D HA -0.022 4.618 4.640 0.000 0.000 0.218 303 D C 0.087 176.378 176.300 -0.015 0.000 1.004 303 D CA 0.591 54.564 54.000 -0.044 0.000 0.880 303 D CB -0.048 40.730 40.800 -0.036 0.000 0.911 303 D HN 0.182 nan 8.370 nan 0.000 0.528 304 S N -0.126 115.586 115.700 0.020 0.000 2.526 304 S HA 0.478 4.948 4.470 0.000 0.000 0.293 304 S C -2.152 172.513 174.600 0.107 0.000 1.092 304 S CA -1.527 56.707 58.200 0.057 0.000 0.980 304 S CB 1.987 65.235 63.200 0.079 0.000 1.048 304 S HN -0.200 nan 8.310 nan 0.000 0.483 305 P HA 0.074 nan 4.420 nan 0.000 0.225 305 P C 0.226 177.625 177.300 0.165 0.000 1.156 305 P CA 0.711 63.884 63.100 0.121 0.000 0.787 305 P CB -0.378 31.363 31.700 0.067 0.000 0.802 306 T N -1.372 113.255 114.554 0.123 0.000 3.254 306 T HA 0.448 4.798 4.350 0.000 0.000 0.385 306 T C -0.327 174.416 174.700 0.071 0.000 1.528 306 T CA -0.845 61.289 62.100 0.056 0.000 1.212 306 T CB -0.899 67.980 68.868 0.019 0.000 1.145 306 T HN 0.118 nan 8.240 nan 0.000 0.631 307 Y N -0.783 119.510 120.300 -0.011 0.000 2.446 307 Y HA 0.690 5.240 4.550 0.000 0.000 0.338 307 Y C -0.243 175.651 175.900 -0.010 0.000 1.055 307 Y CA -1.670 56.427 58.100 -0.005 0.000 1.101 307 Y CB 0.631 39.087 38.460 -0.006 0.000 1.221 307 Y HN 0.161 nan 8.280 nan 0.000 0.460 308 D N 2.731 123.173 120.400 0.069 0.000 2.601 308 D HA -0.079 4.561 4.640 0.000 0.000 0.229 308 D C 0.641 176.945 176.300 0.007 0.000 1.140 308 D CA 0.517 54.539 54.000 0.038 0.000 0.862 308 D CB 0.945 41.827 40.800 0.138 0.000 1.192 308 D HN 0.756 nan 8.370 nan 0.000 0.480 309 K N 0.688 121.021 120.400 -0.112 0.000 2.103 309 K HA -0.129 4.191 4.320 0.000 0.000 0.207 309 K C 0.371 176.776 176.600 -0.326 0.000 1.048 309 K CA 0.902 57.013 56.287 -0.294 0.000 0.930 309 K CB -0.017 32.212 32.500 -0.451 0.000 0.716 309 K HN 0.320 nan 8.250 nan 0.000 0.444 310 F N 1.224 121.239 119.950 0.107 0.000 2.332 310 F HA 0.300 4.827 4.527 0.000 0.000 0.368 310 F C 0.077 175.941 175.800 0.108 0.000 1.110 310 F CA -0.748 57.310 58.000 0.097 0.000 1.087 310 F CB 0.646 39.681 39.000 0.059 0.000 1.235 310 F HN -0.201 nan 8.300 nan 0.000 0.470 311 L N 3.739 125.117 121.223 0.258 0.000 2.416 311 L HA 0.501 4.841 4.340 0.000 0.000 0.262 311 L C -0.303 176.661 176.870 0.157 0.000 1.093 311 L CA -0.671 54.272 54.840 0.171 0.000 0.801 311 L CB 1.393 43.512 42.059 0.101 0.000 1.191 311 L HN 0.693 nan 8.230 nan 0.000 0.459 312 N N -0.692 118.079 118.700 0.118 0.000 2.902 312 N HA 0.459 5.199 4.740 0.000 0.000 0.268 312 N C -2.642 172.923 175.510 0.092 0.000 1.450 312 N CA -1.635 51.474 53.050 0.098 0.000 0.819 312 N CB 0.585 39.121 38.487 0.082 0.000 1.540 312 N HN 0.039 nan 8.380 nan 0.000 0.545 313 P HA 0.049 nan 4.420 nan 0.000 0.234 313 P C -0.286 177.066 177.300 0.087 0.000 1.167 313 P CA 1.020 64.171 63.100 0.084 0.000 0.763 313 P CB 0.163 31.887 31.700 0.041 0.000 0.835 314 E N -1.350 118.898 120.200 0.080 0.000 2.476 314 E HA 0.071 4.421 4.350 0.000 0.000 0.196 314 E C 0.640 177.306 176.600 0.110 0.000 1.029 314 E CA 0.110 56.564 56.400 0.091 0.000 0.896 314 E CB -0.026 29.714 29.700 0.067 0.000 1.012 314 E HN 0.131 nan 8.360 nan 0.000 0.475 315 S N -0.321 115.435 115.700 0.094 0.000 2.835 315 S HA 0.365 4.835 4.470 0.000 0.000 0.248 315 S C -0.193 174.430 174.600 0.038 0.000 1.070 315 S CA -0.615 57.630 58.200 0.074 0.000 1.090 315 S CB -0.119 63.128 63.200 0.078 0.000 0.978 315 S HN -0.001 nan 8.310 nan 0.000 0.510 316 L N 1.080 122.333 121.223 0.050 0.000 2.341 316 L HA 0.749 5.089 4.340 0.000 0.000 0.267 316 L C -0.203 176.670 176.870 0.006 0.000 1.009 316 L CA -0.552 54.297 54.840 0.016 0.000 0.819 316 L CB 2.274 44.372 42.059 0.064 0.000 1.323 316 L HN 0.197 nan 8.230 nan 0.000 0.425 317 S N 1.351 117.028 115.700 -0.037 0.000 2.667 317 S HA 0.687 5.157 4.470 0.000 0.000 0.292 317 S C -1.323 173.246 174.600 -0.053 0.000 1.126 317 S CA -0.544 57.632 58.200 -0.040 0.000 0.881 317 S CB 2.437 65.599 63.200 -0.064 0.000 1.132 317 S HN 0.353 nan 8.310 nan 0.000 0.492 318 L N 2.096 123.292 121.223 -0.044 0.000 2.313 318 L HA 0.537 4.878 4.340 0.000 0.000 0.283 318 L C -0.296 176.518 176.870 -0.093 0.000 1.013 318 L CA -0.162 54.635 54.840 -0.072 0.000 0.816 318 L CB 1.303 43.339 42.059 -0.040 0.000 1.236 318 L HN 0.754 nan 8.230 nan 0.000 0.419 319 E N 2.688 122.826 120.200 -0.103 0.000 2.197 319 E HA 0.409 4.759 4.350 0.000 0.000 0.281 319 E C -0.771 175.770 176.600 -0.099 0.000 0.995 319 E CA -0.533 55.815 56.400 -0.087 0.000 0.808 319 E CB 0.972 30.631 29.700 -0.068 0.000 1.093 319 E HN 0.736 nan 8.360 nan 0.000 0.394 320 T N 1.056 115.557 114.554 -0.087 0.000 2.902 320 T HA 0.350 4.700 4.350 0.000 0.000 0.280 320 T C 0.573 175.233 174.700 -0.067 0.000 0.992 320 T CA -0.665 61.385 62.100 -0.083 0.000 1.015 320 T CB 1.424 70.246 68.868 -0.077 0.000 1.044 320 T HN 0.453 nan 8.240 nan 0.000 0.520 321 S N 1.086 116.748 115.700 -0.063 0.000 2.617 321 S HA 0.235 4.706 4.470 0.000 0.000 0.259 321 S C 1.298 175.869 174.600 -0.048 0.000 1.301 321 S CA -0.810 57.355 58.200 -0.057 0.000 0.984 321 S CB 0.457 63.621 63.200 -0.060 0.000 0.954 321 S HN 0.790 nan 8.310 nan 0.000 0.572 322 R N -0.146 120.327 120.500 -0.045 0.000 2.092 322 R HA 0.030 4.370 4.340 0.000 0.000 0.231 322 R C 2.329 178.609 176.300 -0.033 0.000 1.119 322 R CA 1.817 57.894 56.100 -0.037 0.000 0.970 322 R CB -0.414 29.864 30.300 -0.036 0.000 0.864 322 R HN 0.662 nan 8.270 nan 0.000 0.440 323 M N -0.748 118.830 119.600 -0.036 0.000 2.288 323 M HA 0.025 4.506 4.480 0.000 0.000 0.266 323 M C 2.304 178.589 176.300 -0.024 0.000 1.072 323 M CA 1.349 56.631 55.300 -0.030 0.000 1.132 323 M CB -0.156 32.423 32.600 -0.036 0.000 1.386 323 M HN 0.320 nan 8.290 nan 0.000 0.432 324 G N 0.019 108.801 108.800 -0.029 0.000 2.404 324 G HA2 -0.054 3.907 3.960 0.000 0.000 0.215 324 G HA3 -0.054 3.907 3.960 0.000 0.000 0.215 324 G C 1.121 176.010 174.900 -0.018 0.000 1.174 324 G CA 1.046 46.135 45.100 -0.019 0.000 0.780 324 G HN 0.560 nan 8.290 nan 0.000 0.537 325 G N -1.188 107.594 108.800 -0.030 0.000 5.021 325 G HA2 0.384 4.344 3.960 0.000 0.000 0.254 325 G HA3 0.384 4.344 3.960 0.000 0.000 0.254 325 G C 0.296 175.179 174.900 -0.028 0.000 0.932 325 G CA 0.399 45.481 45.100 -0.030 0.000 0.743 325 G HN 0.865 nan 8.290 nan 0.000 0.441 326 V N -0.450 119.449 119.914 -0.025 0.000 4.935 326 V HA -0.278 3.842 4.120 0.000 0.000 0.273 326 V C 2.033 178.112 176.094 -0.026 0.000 0.517 326 V CA 1.297 63.584 62.300 -0.023 0.000 0.745 326 V CB -2.012 29.801 31.823 -0.017 0.000 0.647 326 V HN 1.982 nan 8.190 nan 0.000 1.220 327 G N -0.762 108.019 108.800 -0.032 0.000 2.175 327 G HA2 -0.366 3.594 3.960 0.000 0.000 0.265 327 G HA3 -0.366 3.594 3.960 0.000 0.000 0.265 327 G C 0.348 175.227 174.900 -0.035 0.000 0.979 327 G CA 0.753 45.832 45.100 -0.034 0.000 0.663 327 G HN 0.838 nan 8.290 nan 0.000 0.533 328 R N -0.027 120.451 120.500 -0.036 0.000 2.734 328 R HA 0.439 4.779 4.340 0.000 0.000 0.266 328 R C 0.669 176.939 176.300 -0.049 0.000 1.044 328 R CA 0.143 56.221 56.100 -0.038 0.000 1.128 328 R CB 0.353 30.632 30.300 -0.035 0.000 1.010 328 R HN 0.346 nan 8.270 nan 0.000 0.461 329 R N 0.769 121.240 120.500 -0.049 0.000 2.514 329 R HA 0.454 4.794 4.340 0.000 0.000 0.301 329 R C -1.120 175.140 176.300 -0.067 0.000 0.962 329 R CA -0.748 55.316 56.100 -0.059 0.000 0.882 329 R CB 2.134 32.403 30.300 -0.052 0.000 1.143 329 R HN 0.245 nan 8.270 nan 0.000 0.452 330 V N 3.332 123.203 119.914 -0.072 0.000 2.588 330 V HA 0.381 4.501 4.120 0.000 0.000 0.304 330 V C -0.375 175.675 176.094 -0.073 0.000 1.042 330 V CA -0.963 61.293 62.300 -0.074 0.000 0.877 330 V CB 1.861 33.657 31.823 -0.044 0.000 0.996 330 V HN 0.703 nan 8.190 nan 0.000 0.425 331 R N 4.626 125.028 120.500 -0.164 0.000 2.640 331 R HA 0.273 4.613 4.340 0.000 0.000 0.270 331 R C -0.590 175.719 176.300 0.016 0.000 1.024 331 R CA 0.237 56.225 56.100 -0.187 0.000 1.085 331 R CB 0.278 30.211 30.300 -0.612 0.000 0.963 331 R HN 0.629 nan 8.270 nan 0.000 0.426 332 L N 2.413 123.706 121.223 0.117 0.000 2.289 332 L HA 0.180 4.520 4.340 0.000 0.000 0.285 332 L C -0.144 176.878 176.870 0.254 0.000 1.049 332 L CA -0.538 54.415 54.840 0.188 0.000 0.804 332 L CB 1.386 43.516 42.059 0.117 0.000 1.195 332 L HN 0.557 nan 8.230 nan 0.000 0.428 333 D N 4.340 124.860 120.400 0.200 0.000 2.412 333 D HA 0.249 4.889 4.640 0.000 0.000 0.224 333 D C 0.162 176.433 176.300 -0.048 0.000 1.093 333 D CA -0.165 53.866 54.000 0.052 0.000 0.850 333 D CB 1.025 41.795 40.800 -0.050 0.000 1.046 333 D HN 0.364 nan 8.370 nan 0.000 0.507 334 L N 2.973 124.181 121.223 -0.025 0.000 2.741 334 L HA 0.091 4.431 4.340 0.000 0.000 0.237 334 L C 1.968 178.800 176.870 -0.064 0.000 1.178 334 L CA -0.098 54.716 54.840 -0.044 0.000 0.973 334 L CB -0.023 42.053 42.059 0.029 0.000 1.255 334 L HN 0.362 nan 8.230 nan 0.000 0.498 335 S N -0.873 114.778 115.700 -0.082 0.000 2.453 335 S HA -0.120 4.350 4.470 0.000 0.000 0.231 335 S C 1.571 176.121 174.600 -0.084 0.000 1.005 335 S CA 0.493 58.644 58.200 -0.081 0.000 0.949 335 S CB -0.016 63.126 63.200 -0.097 0.000 0.774 335 S HN 0.412 nan 8.310 nan 0.000 0.510 336 Q N 0.868 120.608 119.800 -0.100 0.000 2.320 336 Q HA 0.371 4.711 4.340 0.000 0.000 0.201 336 Q C -0.444 175.507 176.000 -0.083 0.000 0.910 336 Q CA 0.081 55.827 55.803 -0.095 0.000 0.946 336 Q CB 0.413 29.081 28.738 -0.117 0.000 1.062 336 Q HN 0.457 nan 8.270 nan 0.000 0.503 337 V N 2.234 122.101 119.914 -0.077 0.000 2.376 337 V HA 0.237 4.357 4.120 0.000 0.000 0.287 337 V C 0.470 176.529 176.094 -0.058 0.000 1.015 337 V CA -0.566 61.697 62.300 -0.063 0.000 0.834 337 V CB 1.667 33.453 31.823 -0.062 0.000 1.001 337 V HN 0.098 nan 8.190 nan 0.000 0.428 338 N N 2.335 121.006 118.700 -0.049 0.000 2.415 338 N HA 0.055 4.795 4.740 0.000 0.000 0.176 338 N C 0.334 175.813 175.510 -0.052 0.000 1.042 338 N CA 0.521 53.543 53.050 -0.047 0.000 0.902 338 N CB 0.528 38.993 38.487 -0.037 0.000 0.986 338 N HN 0.623 nan 8.380 nan 0.000 0.447 339 E N 0.739 120.905 120.200 -0.055 0.000 2.244 339 E HA 0.409 4.760 4.350 0.000 0.000 0.260 339 E C -0.834 175.706 176.600 -0.100 0.000 0.884 339 E CA -0.590 55.773 56.400 -0.062 0.000 0.777 339 E CB 2.017 31.696 29.700 -0.035 0.000 1.197 339 E HN 0.068 nan 8.360 nan 0.000 0.416 340 L N -0.623 120.503 121.223 -0.162 0.000 2.653 340 L HA 0.703 5.043 4.340 0.000 0.000 0.257 340 L C -0.952 175.735 176.870 -0.304 0.000 0.969 340 L CA -0.629 54.022 54.840 -0.315 0.000 0.869 340 L CB 2.138 43.832 42.059 -0.609 0.000 1.439 340 L HN 0.234 nan 8.230 nan 0.000 0.414 341 S N 1.230 116.752 115.700 -0.297 0.000 2.779 341 S HA 0.866 5.336 4.470 0.000 0.000 0.293 341 S C -1.553 173.133 174.600 0.143 0.000 1.150 341 S CA -0.279 57.895 58.200 -0.042 0.000 1.057 341 S CB 0.225 63.540 63.200 0.192 0.000 1.021 341 S HN 0.469 nan 8.310 nan 0.000 0.485 342 F N 4.055 124.119 119.950 0.189 0.000 2.556 342 F HA 0.817 5.344 4.527 0.000 0.000 0.327 342 F C -0.139 175.700 175.800 0.066 0.000 1.059 342 F CA -1.682 56.366 58.000 0.079 0.000 0.953 342 F CB 1.540 40.555 39.000 0.026 0.000 1.227 342 F HN 0.609 nan 8.300 nan 0.000 0.478 343 F N -0.964 119.015 119.950 0.048 0.000 2.645 343 F HA 0.701 5.228 4.527 0.000 0.000 0.310 343 F C -1.724 174.022 175.800 -0.091 0.000 1.102 343 F CA -1.613 56.342 58.000 -0.075 0.000 0.952 343 F CB 0.855 39.730 39.000 -0.208 0.000 1.326 343 F HN 0.244 nan 8.300 nan 0.000 0.456 344 L N 2.945 124.205 121.223 0.061 0.000 2.534 344 L HA 0.395 4.735 4.340 0.000 0.000 0.271 344 L C 1.110 177.990 176.870 0.017 0.000 1.178 344 L CA 0.936 55.748 54.840 -0.046 0.000 0.907 344 L CB 0.109 42.139 42.059 -0.049 0.000 1.164 344 L HN 1.241 nan 8.230 nan 0.000 0.482 345 G N 2.115 110.853 108.800 -0.102 0.000 2.213 345 G HA2 -0.254 3.706 3.960 0.000 0.000 0.226 345 G HA3 -0.254 3.706 3.960 0.000 0.000 0.226 345 G C 0.288 175.034 174.900 -0.258 0.000 0.992 345 G CA -0.136 44.963 45.100 -0.002 0.000 0.632 345 G HN 0.604 nan 8.290 nan 0.000 0.511 346 Q N 1.054 120.363 119.800 -0.818 0.000 2.300 346 Q HA 0.366 4.706 4.340 0.000 0.000 0.280 346 Q C 0.241 175.912 176.000 -0.548 0.000 1.033 346 Q CA -0.153 55.069 55.803 -0.968 0.000 0.903 346 Q CB 0.196 28.057 28.738 -1.463 0.000 1.195 346 Q HN 0.295 nan 8.270 nan 0.000 0.386 347 I N 5.486 125.776 120.570 -0.467 0.000 2.395 347 I HA 0.226 4.396 4.170 0.000 0.000 0.289 347 I C 0.263 176.051 176.117 -0.549 0.000 1.023 347 I CA -0.182 60.838 61.300 -0.467 0.000 1.350 347 I CB 0.455 38.161 38.000 -0.490 0.000 1.409 347 I HN 0.462 nan 8.210 nan 0.000 0.507 348 V N 2.578 122.167 119.914 -0.542 0.000 3.078 348 V HA 1.004 5.124 4.120 0.000 0.000 0.311 348 V C -0.489 175.214 176.094 -0.651 0.000 1.138 348 V CA -0.954 60.969 62.300 -0.628 0.000 1.007 348 V CB 1.800 33.113 31.823 -0.849 0.000 1.045 348 V HN 0.837 nan 8.190 nan 0.000 0.432 349 A N 2.233 124.707 122.820 -0.577 0.000 2.343 349 A HA 0.957 5.277 4.320 0.000 0.000 0.316 349 A C -1.383 176.028 177.584 -0.289 0.000 1.104 349 A CA -0.343 51.487 52.037 -0.344 0.000 0.768 349 A CB 0.975 19.919 19.000 -0.094 0.000 1.213 349 A HN 0.795 nan 8.150 nan 0.000 0.456 350 F N 0.650 120.653 119.950 0.089 0.000 2.593 350 F HA 0.589 5.116 4.527 0.000 0.000 0.320 350 F C 0.357 176.240 175.800 0.139 0.000 1.060 350 F CA -1.060 57.023 58.000 0.138 0.000 0.940 350 F CB 2.280 41.435 39.000 0.259 0.000 1.268 350 F HN 0.492 nan 8.300 nan 0.000 0.475 351 K N 1.038 121.600 120.400 0.269 0.000 2.274 351 K HA 0.745 5.065 4.320 0.000 0.000 0.262 351 K C -0.336 176.242 176.600 -0.036 0.000 0.961 351 K CA -0.246 56.008 56.287 -0.057 0.000 0.833 351 K CB 1.418 33.773 32.500 -0.242 0.000 1.102 351 K HN 0.941 nan 8.250 nan 0.000 0.436 352 G N 2.365 111.131 108.800 -0.058 0.000 2.428 352 G HA2 0.284 4.244 3.960 0.000 0.000 0.305 352 G HA3 0.284 4.244 3.960 0.000 0.000 0.305 352 G C -1.885 172.763 174.900 -0.420 0.000 1.260 352 G CA -0.623 44.220 45.100 -0.428 0.000 0.853 352 G HN 0.439 nan 8.290 nan 0.000 0.480 353 K N -0.157 119.778 120.400 -0.774 0.000 2.543 353 K HA 0.398 4.718 4.320 0.000 0.000 0.255 353 K C -1.638 174.805 176.600 -0.262 0.000 0.934 353 K CA -0.816 55.291 56.287 -0.299 0.000 0.810 353 K CB 1.867 34.248 32.500 -0.200 0.000 1.315 353 K HN 0.437 nan 8.250 nan 0.000 0.433 354 N N 3.237 121.994 118.700 0.095 0.000 2.558 354 N HA 0.210 4.950 4.740 0.000 0.000 0.233 354 N C 0.152 175.693 175.510 0.051 0.000 1.038 354 N CA 0.099 53.229 53.050 0.133 0.000 0.934 354 N CB 1.422 40.055 38.487 0.243 0.000 1.175 354 N HN 0.701 nan 8.380 nan 0.000 0.512 355 A N 3.736 126.559 122.820 0.006 0.000 1.929 355 A HA -0.024 4.296 4.320 0.000 0.000 0.216 355 A C 1.275 178.867 177.584 0.013 0.000 1.176 355 A CA 1.062 53.094 52.037 -0.008 0.000 0.628 355 A CB 0.119 19.097 19.000 -0.037 0.000 0.816 355 A HN 0.648 nan 8.150 nan 0.000 0.444 356 N N -2.857 115.864 118.700 0.035 0.000 2.143 356 N HA 0.255 4.995 4.740 0.000 0.000 0.222 356 N C 0.944 176.486 175.510 0.053 0.000 1.264 356 N CA 1.049 54.122 53.050 0.039 0.000 0.897 356 N CB 1.438 39.946 38.487 0.034 0.000 1.092 356 N HN 0.547 nan 8.380 nan 0.000 0.516 357 G N 1.468 110.307 108.800 0.066 0.000 2.339 357 G HA2 -0.261 3.699 3.960 0.000 0.000 0.209 357 G HA3 -0.261 3.699 3.960 0.000 0.000 0.209 357 G C 0.331 175.263 174.900 0.054 0.000 1.015 357 G CA 0.414 45.547 45.100 0.055 0.000 0.635 357 G HN 0.469 nan 8.290 nan 0.000 0.499 358 D N -1.037 119.412 120.400 0.081 0.000 2.398 358 D HA 0.491 5.131 4.640 0.000 0.000 0.210 358 D C 0.250 176.517 176.300 -0.055 0.000 1.094 358 D CA -0.038 53.978 54.000 0.026 0.000 0.839 358 D CB 0.273 41.095 40.800 0.037 0.000 0.963 358 D HN 0.452 nan 8.370 nan 0.000 0.506 359 Y N -0.559 119.767 120.300 0.044 0.000 2.552 359 Y HA 0.380 4.930 4.550 0.000 0.000 0.337 359 Y C -1.669 174.296 175.900 0.108 0.000 1.094 359 Y CA -1.609 56.525 58.100 0.056 0.000 1.028 359 Y CB 1.929 40.395 38.460 0.011 0.000 1.321 359 Y HN -0.106 nan 8.280 nan 0.000 0.456 360 F N 2.484 122.506 119.950 0.120 0.000 2.388 360 F HA 0.508 5.035 4.527 0.000 0.000 0.358 360 F C -0.228 175.579 175.800 0.013 0.000 1.122 360 F CA -0.402 57.624 58.000 0.044 0.000 1.056 360 F CB 0.906 39.916 39.000 0.018 0.000 1.155 360 F HN 0.374 nan 8.300 nan 0.000 0.461 361 T N 6.146 120.374 114.554 -0.543 0.000 2.749 361 T HA 0.277 4.627 4.350 0.000 0.000 0.295 361 T C -0.211 174.037 174.700 -0.754 0.000 0.936 361 T CA -0.413 61.401 62.100 -0.477 0.000 1.060 361 T CB 0.927 69.597 68.868 -0.331 0.000 0.904 361 T HN 0.312 nan 8.240 nan 0.000 0.500 362 V N 5.385 124.991 119.914 -0.513 0.000 2.455 362 V HA 0.128 4.248 4.120 0.000 0.000 0.273 362 V C 1.071 176.980 176.094 -0.308 0.000 1.045 362 V CA -0.343 61.673 62.300 -0.474 0.000 0.976 362 V CB 0.738 32.234 31.823 -0.545 0.000 0.993 362 V HN 0.811 nan 8.190 nan 0.000 0.475 363 N N 2.413 120.957 118.700 -0.260 0.000 2.387 363 N HA 0.042 4.782 4.740 0.000 0.000 0.176 363 N C 0.556 176.011 175.510 -0.093 0.000 1.022 363 N CA 0.688 53.636 53.050 -0.170 0.000 0.883 363 N CB 0.487 38.868 38.487 -0.177 0.000 1.019 363 N HN 0.753 nan 8.380 nan 0.000 0.435 364 S N -0.441 115.232 115.700 -0.045 0.000 2.579 364 S HA 0.602 5.072 4.470 0.000 0.000 0.272 364 S C -0.776 173.920 174.600 0.160 0.000 1.141 364 S CA -0.876 57.344 58.200 0.034 0.000 0.843 364 S CB 1.726 64.940 63.200 0.024 0.000 1.122 364 S HN 0.018 nan 8.310 nan 0.000 0.468 365 I N 1.790 122.482 120.570 0.204 0.000 2.321 365 I HA 0.299 4.469 4.170 0.000 0.000 0.291 365 I C -0.561 175.662 176.117 0.176 0.000 0.998 365 I CA -0.654 60.849 61.300 0.339 0.000 1.227 365 I CB 1.082 39.293 38.000 0.352 0.000 1.368 365 I HN 0.479 nan 8.210 nan 0.000 0.466 366 L N 9.068 130.357 121.223 0.111 0.000 2.342 366 L HA 0.297 4.637 4.340 0.000 0.000 0.285 366 L C -1.906 174.971 176.870 0.013 0.000 1.095 366 L CA -1.738 53.071 54.840 -0.052 0.000 0.843 366 L CB 0.325 42.239 42.059 -0.242 0.000 1.201 366 L HN 0.307 nan 8.230 nan 0.000 0.445 367 P HA 0.046 nan 4.420 nan 0.000 0.268 367 P C -0.344 176.994 177.300 0.063 0.000 1.204 367 P CA -0.155 62.984 63.100 0.066 0.000 0.768 367 P CB 0.615 32.363 31.700 0.080 0.000 0.842 368 L N 5.231 126.404 121.223 -0.083 0.000 2.453 368 L HA 0.183 4.523 4.340 0.000 0.000 0.272 368 L C -1.486 175.218 176.870 -0.278 0.000 1.182 368 L CA -1.616 53.144 54.840 -0.133 0.000 0.858 368 L CB -0.291 41.622 42.059 -0.243 0.000 1.120 368 L HN 0.274 nan 8.230 nan 0.000 0.474 369 P HA 0.108 nan 4.420 nan 0.000 0.278 369 P C -1.174 175.894 177.300 -0.387 0.000 1.238 369 P CA -0.407 62.409 63.100 -0.473 0.000 0.794 369 P CB 0.509 31.669 31.700 -0.900 0.000 0.955 370 Y N 2.409 122.652 120.300 -0.096 0.000 2.511 370 Y HA 0.150 4.700 4.550 0.000 0.000 0.332 370 Y C -1.084 174.810 175.900 -0.009 0.000 1.177 370 Y CA -1.421 56.668 58.100 -0.019 0.000 1.422 370 Y CB -0.875 37.583 38.460 -0.003 0.000 1.271 370 Y HN 0.333 nan 8.280 nan 0.000 0.550 371 P HA 0.024 nan 4.420 nan 0.000 0.272 371 P C -0.848 176.552 177.300 0.166 0.000 1.230 371 P CA -0.260 62.933 63.100 0.156 0.000 0.788 371 P CB 0.669 32.513 31.700 0.240 0.000 0.949 372 N N -0.435 118.344 118.700 0.131 0.000 2.415 372 N HA 0.148 4.888 4.740 0.000 0.000 0.248 372 N C 0.011 175.656 175.510 0.225 0.000 1.271 372 N CA -0.016 53.129 53.050 0.158 0.000 0.913 372 N CB 0.244 38.824 38.487 0.156 0.000 1.129 372 N HN 0.337 nan 8.380 nan 0.000 0.444 373 S N 1.297 117.072 115.700 0.125 0.000 2.578 373 S HA 0.376 4.847 4.470 0.000 0.000 0.283 373 S C -2.238 172.253 174.600 -0.181 0.000 1.195 373 S CA -1.114 57.083 58.200 -0.005 0.000 1.050 373 S CB 1.229 64.398 63.200 -0.053 0.000 1.012 373 S HN 0.434 nan 8.310 nan 0.000 0.511 374 P HA 0.239 nan 4.420 nan 0.000 0.272 374 P C -0.672 176.143 177.300 -0.810 0.000 1.223 374 P CA -0.304 62.164 63.100 -1.052 0.000 0.784 374 P CB 0.471 31.103 31.700 -1.780 0.000 0.923 375 V N -1.687 117.898 119.914 -0.549 0.000 3.141 375 V HA 0.854 4.974 4.120 0.000 0.000 0.312 375 V C -0.479 175.636 176.094 0.034 0.000 1.157 375 V CA -0.786 61.328 62.300 -0.310 0.000 1.041 375 V CB 1.888 33.629 31.823 -0.137 0.000 1.071 375 V HN 0.565 nan 8.190 nan 0.000 0.441 376 S N 0.403 116.230 115.700 0.212 0.000 2.564 376 S HA 0.755 5.225 4.470 0.000 0.000 0.274 376 S C -0.193 174.557 174.600 0.250 0.000 1.124 376 S CA -0.187 58.198 58.200 0.308 0.000 0.869 376 S CB 2.036 65.515 63.200 0.466 0.000 1.105 376 S HN 1.364 nan 8.310 nan 0.000 0.472 377 T N -0.644 114.019 114.554 0.182 0.000 2.849 377 T HA 0.323 4.673 4.350 0.000 0.000 0.284 377 T C 1.606 176.420 174.700 0.190 0.000 1.004 377 T CA -0.006 62.191 62.100 0.161 0.000 1.021 377 T CB 0.870 69.787 68.868 0.082 0.000 1.013 377 T HN 0.621 nan 8.240 nan 0.000 0.527 378 S N 0.747 116.583 115.700 0.226 0.000 2.370 378 S HA -0.234 4.236 4.470 0.000 0.000 0.226 378 S C 1.968 176.580 174.600 0.020 0.000 1.033 378 S CA 1.004 59.293 58.200 0.148 0.000 1.011 378 S CB -0.867 62.443 63.200 0.183 0.000 0.852 378 S HN 0.758 nan 8.310 nan 0.000 0.457 379 Q N 1.033 120.836 119.800 0.004 0.000 2.077 379 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 379 Q C 2.358 178.268 176.000 -0.151 0.000 0.989 379 Q CA 2.029 57.797 55.803 -0.057 0.000 0.853 379 Q CB -0.287 28.424 28.738 -0.045 0.000 0.907 379 Q HN 0.766 nan 8.270 nan 0.000 0.418 380 E N 0.248 120.344 120.200 -0.173 0.000 2.077 380 E HA -0.164 4.186 4.350 0.000 0.000 0.193 380 E C 2.056 178.251 176.600 -0.674 0.000 0.989 380 E CA 0.812 56.950 56.400 -0.438 0.000 0.800 380 E CB -0.048 29.486 29.700 -0.277 0.000 0.746 380 E HN 0.277 nan 8.360 nan 0.000 0.452 381 L N 0.759 121.855 121.223 -0.213 0.000 2.141 381 L HA -0.191 4.149 4.340 0.000 0.000 0.209 381 L C 2.448 179.281 176.870 -0.062 0.000 1.094 381 L CA 1.067 55.899 54.840 -0.013 0.000 0.763 381 L CB -0.202 41.884 42.059 0.045 0.000 0.908 381 L HN 0.121 nan 8.230 nan 0.000 0.437 382 Q N -0.242 119.490 119.800 -0.113 0.000 2.119 382 Q HA -0.216 4.124 4.340 0.000 0.000 0.201 382 Q C 2.078 178.020 176.000 -0.096 0.000 0.972 382 Q CA 1.427 57.179 55.803 -0.084 0.000 0.847 382 Q CB -0.046 28.649 28.738 -0.072 0.000 0.903 382 Q HN 0.535 nan 8.270 nan 0.000 0.433 383 E N 0.135 120.216 120.200 -0.197 0.000 2.031 383 E HA -0.180 4.170 4.350 0.000 0.000 0.193 383 E C 1.739 178.303 176.600 -0.060 0.000 0.994 383 E CA 1.079 57.372 56.400 -0.179 0.000 0.800 383 E CB -0.120 29.404 29.700 -0.295 0.000 0.752 383 E HN 0.246 nan 8.360 nan 0.000 0.447 384 F N 1.387 121.319 119.950 -0.030 0.000 2.120 384 F HA -0.237 4.290 4.527 0.000 0.000 0.300 384 F C 2.567 178.336 175.800 -0.052 0.000 1.095 384 F CA 1.383 59.356 58.000 -0.046 0.000 1.249 384 F CB -1.043 37.923 39.000 -0.056 0.000 0.995 384 F HN 0.086 nan 8.300 nan 0.000 0.480 385 Q N 0.110 119.988 119.800 0.129 0.000 2.084 385 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 385 Q C 2.353 178.371 176.000 0.030 0.000 0.978 385 Q CA 1.739 57.572 55.803 0.051 0.000 0.844 385 Q CB -0.257 28.490 28.738 0.014 0.000 0.898 385 Q HN 0.352 nan 8.270 nan 0.000 0.426 386 A N 0.877 123.709 122.820 0.020 0.000 1.902 386 A HA -0.225 4.095 4.320 0.000 0.000 0.217 386 A C 1.768 179.368 177.584 0.026 0.000 1.181 386 A CA 1.568 53.613 52.037 0.013 0.000 0.623 386 A CB -0.750 18.249 19.000 -0.002 0.000 0.818 386 A HN 0.455 nan 8.150 nan 0.000 0.443 387 N N 0.208 118.936 118.700 0.047 0.000 2.060 387 N HA -0.159 4.581 4.740 0.000 0.000 0.195 387 N C 1.409 176.939 175.510 0.033 0.000 1.028 387 N CA 1.648 54.727 53.050 0.049 0.000 0.861 387 N CB -0.488 38.042 38.487 0.073 0.000 1.029 387 N HN 0.524 nan 8.380 nan 0.000 0.428 388 L N 0.359 121.594 121.223 0.020 0.000 2.509 388 L HA 0.097 4.437 4.340 0.000 0.000 0.222 388 L C -0.172 176.721 176.870 0.038 0.000 1.123 388 L CA 0.159 55.008 54.840 0.015 0.000 0.856 388 L CB -0.247 41.796 42.059 -0.027 0.000 0.985 388 L HN 0.182 nan 8.230 nan 0.000 0.456 389 E N 0.145 120.361 120.200 0.026 0.000 2.271 389 E HA -0.270 4.080 4.350 0.000 0.000 0.223 389 E C 1.165 177.775 176.600 0.017 0.000 1.223 389 E CA 0.072 56.484 56.400 0.020 0.000 0.704 389 E CB -1.455 28.257 29.700 0.021 0.000 1.194 389 E HN 0.663 nan 8.360 nan 0.000 0.375 390 G N -0.137 108.670 108.800 0.012 0.000 4.754 390 G HA2 -0.482 3.478 3.960 0.000 0.000 0.222 390 G HA3 -0.482 3.478 3.960 0.000 0.000 0.222 390 G C 0.575 175.484 174.900 0.014 0.000 1.377 390 G CA 0.957 46.062 45.100 0.009 0.000 0.942 390 G HN 1.285 nan 8.290 nan 0.000 0.671 391 S N 1.065 116.781 115.700 0.027 0.000 2.555 391 S HA 0.410 4.880 4.470 0.000 0.000 0.264 391 S C 0.605 175.234 174.600 0.049 0.000 1.378 391 S CA 0.869 59.095 58.200 0.043 0.000 0.996 391 S CB 0.723 63.961 63.200 0.063 0.000 0.869 391 S HN 1.483 nan 8.310 nan 0.000 0.546 392 S N 0.678 116.416 115.700 0.064 0.000 2.632 392 S HA 0.456 4.926 4.470 0.000 0.000 0.271 392 S C -0.152 174.508 174.600 0.100 0.000 1.260 392 S CA -0.805 57.427 58.200 0.054 0.000 1.010 392 S CB 0.725 63.956 63.200 0.051 0.000 0.965 392 S HN 0.689 nan 8.310 nan 0.000 0.534 393 L N 2.432 123.665 121.223 0.017 0.000 2.331 393 L HA 0.394 4.734 4.340 0.000 0.000 0.278 393 L C -0.533 176.428 176.870 0.152 0.000 1.106 393 L CA 0.503 55.325 54.840 -0.031 0.000 0.824 393 L CB 0.170 42.161 42.059 -0.114 0.000 1.142 393 L HN 0.489 nan 8.230 nan 0.000 0.443 394 K N 4.775 125.390 120.400 0.359 0.000 2.376 394 K HA 0.657 4.977 4.320 0.000 0.000 0.257 394 K C -1.598 175.141 176.600 0.231 0.000 0.939 394 K CA -0.789 55.648 56.287 0.251 0.000 0.809 394 K CB 2.376 34.983 32.500 0.179 0.000 1.121 394 K HN 0.388 nan 8.250 nan 0.000 0.425 395 V N 4.722 124.754 119.914 0.196 0.000 2.577 395 V HA 0.420 4.540 4.120 0.000 0.000 0.303 395 V C -0.461 175.759 176.094 0.210 0.000 1.042 395 V CA -0.920 61.490 62.300 0.184 0.000 0.872 395 V CB 1.798 33.755 31.823 0.224 0.000 0.998 395 V HN 0.652 nan 8.190 nan 0.000 0.423 396 I N 4.784 125.474 120.570 0.199 0.000 2.460 396 I HA 0.621 4.791 4.170 0.000 0.000 0.298 396 I C -0.425 175.868 176.117 0.293 0.000 0.989 396 I CA -0.673 60.797 61.300 0.282 0.000 1.173 396 I CB 2.032 40.195 38.000 0.272 0.000 1.338 396 I HN 0.275 nan 8.210 nan 0.000 0.456 397 V N 4.013 124.142 119.914 0.358 0.000 2.577 397 V HA 0.557 4.677 4.120 0.000 0.000 0.303 397 V C 0.011 176.319 176.094 0.358 0.000 1.042 397 V CA -0.526 61.985 62.300 0.351 0.000 0.872 397 V CB 2.013 34.046 31.823 0.349 0.000 0.998 397 V HN 0.948 nan 8.190 nan 0.000 0.423 398 T N 0.389 115.151 114.554 0.347 0.000 2.916 398 T HA 0.781 5.131 4.350 0.000 0.000 0.292 398 T C -0.715 174.182 174.700 0.327 0.000 1.055 398 T CA -0.676 61.606 62.100 0.303 0.000 1.009 398 T CB 1.890 70.884 68.868 0.211 0.000 1.118 398 T HN 0.685 nan 8.240 nan 0.000 0.497 399 C N 1.080 120.463 119.300 0.138 0.000 2.686 399 C HA 0.872 5.332 4.460 0.000 0.000 0.318 399 C C 1.169 175.893 174.990 -0.444 0.000 1.160 399 C CA -0.884 58.120 59.018 -0.024 0.000 1.396 399 C CB 0.987 28.670 27.740 -0.095 0.000 1.924 399 C HN 1.323 nan 8.230 nan 0.000 0.471 400 G N 2.531 110.947 108.800 -0.640 0.000 2.651 400 G HA2 0.542 4.502 3.960 0.000 0.000 0.260 400 G HA3 0.542 4.502 3.960 0.000 0.000 0.260 400 G C -2.705 171.927 174.900 -0.448 0.000 1.216 400 G CA -0.506 44.025 45.100 -0.949 0.000 0.913 400 G HN 0.530 nan 8.290 nan 0.000 0.535 401 P HA 0.154 nan 4.420 nan 0.000 0.272 401 P C -0.705 176.358 177.300 -0.395 0.000 1.230 401 P CA -0.013 62.882 63.100 -0.343 0.000 0.788 401 P CB 0.527 32.088 31.700 -0.233 0.000 0.949 402 Y N 0.110 120.438 120.300 0.045 0.000 2.462 402 Y HA 0.245 4.795 4.550 0.000 0.000 0.253 402 Y C 0.882 176.988 175.900 0.344 0.000 1.095 402 Y CA 0.111 58.352 58.100 0.236 0.000 1.283 402 Y CB -0.037 38.599 38.460 0.293 0.000 1.138 402 Y HN 0.233 nan 8.280 nan 0.000 0.522 403 F N -1.327 118.832 119.950 0.348 0.000 2.561 403 F HA 0.914 5.441 4.527 0.000 0.000 0.321 403 F C 0.057 175.963 175.800 0.177 0.000 1.065 403 F CA -2.394 55.742 58.000 0.228 0.000 0.934 403 F CB 0.491 39.589 39.000 0.163 0.000 1.215 403 F HN -0.202 nan 8.300 nan 0.000 0.471 404 A N 1.627 124.638 122.820 0.319 0.000 2.346 404 A HA 0.245 4.565 4.320 0.000 0.000 0.255 404 A C 0.764 178.466 177.584 0.197 0.000 1.113 404 A CA -0.332 51.805 52.037 0.168 0.000 0.798 404 A CB -0.092 18.979 19.000 0.118 0.000 1.073 404 A HN 0.895 nan 8.150 nan 0.000 0.502 405 N N 0.010 118.703 118.700 -0.012 0.000 2.409 405 N HA -0.055 4.686 4.740 0.000 0.000 0.179 405 N C 0.355 175.805 175.510 -0.100 0.000 1.032 405 N CA 1.378 54.278 53.050 -0.251 0.000 0.898 405 N CB 0.085 38.421 38.487 -0.251 0.000 0.971 405 N HN 0.738 nan 8.380 nan 0.000 0.441 406 D N -1.251 119.151 120.400 0.003 0.000 2.440 406 D HA 0.065 4.705 4.640 0.000 0.000 0.216 406 D C -0.166 176.138 176.300 0.007 0.000 1.150 406 D CA -0.325 53.684 54.000 0.014 0.000 0.832 406 D CB -0.385 40.421 40.800 0.011 0.000 0.992 406 D HN 0.239 nan 8.370 nan 0.000 0.502 407 N N -1.165 117.508 118.700 -0.046 0.000 3.378 407 N HA 0.306 5.046 4.740 0.000 0.000 0.294 407 N C -1.447 173.829 175.510 -0.390 0.000 1.544 407 N CA -0.892 52.098 53.050 -0.100 0.000 0.872 407 N CB -0.141 38.373 38.487 0.044 0.000 1.670 407 N HN -0.118 nan 8.380 nan 0.000 0.551 408 F N -0.584 119.377 119.950 0.019 0.000 2.814 408 F HA 0.435 4.962 4.527 0.000 0.000 0.326 408 F C 0.795 176.490 175.800 -0.175 0.000 1.159 408 F CA -0.627 57.220 58.000 -0.255 0.000 1.234 408 F CB 0.580 39.495 39.000 -0.143 0.000 1.016 408 F HN 0.482 nan 8.300 nan 0.000 0.510 409 S N 1.132 116.880 115.700 0.081 0.000 2.528 409 S HA 0.381 4.851 4.470 0.000 0.000 0.277 409 S C 0.443 175.115 174.600 0.121 0.000 1.297 409 S CA -0.237 58.015 58.200 0.087 0.000 1.052 409 S CB 0.560 63.822 63.200 0.104 0.000 0.917 409 S HN 0.457 nan 8.310 nan 0.000 0.492 410 L N 4.496 125.754 121.223 0.057 0.000 3.066 410 L HA 0.301 4.641 4.340 0.000 0.000 0.265 410 L C 1.604 178.536 176.870 0.104 0.000 1.232 410 L CA -0.057 54.827 54.840 0.074 0.000 1.031 410 L CB -0.020 41.980 42.059 -0.098 0.000 1.379 410 L HN 0.687 nan 8.230 nan 0.000 0.563 411 E N 0.465 120.732 120.200 0.111 0.000 2.085 411 E HA -0.268 4.082 4.350 0.000 0.000 0.194 411 E C 1.973 178.675 176.600 0.171 0.000 0.994 411 E CA 1.270 57.737 56.400 0.112 0.000 0.801 411 E CB 0.088 29.844 29.700 0.093 0.000 0.743 411 E HN 0.306 nan 8.360 nan 0.000 0.453 412 L N 0.651 122.013 121.223 0.233 0.000 2.056 412 L HA -0.136 4.204 4.340 0.000 0.000 0.207 412 L C 2.174 179.346 176.870 0.503 0.000 1.078 412 L CA 1.218 56.248 54.840 0.317 0.000 0.749 412 L CB -0.401 41.837 42.059 0.297 0.000 0.901 412 L HN 0.150 nan 8.230 nan 0.000 0.433 413 L N -0.667 120.852 121.223 0.493 0.000 2.079 413 L HA -0.257 4.083 4.340 0.000 0.000 0.210 413 L C 2.454 179.493 176.870 0.283 0.000 1.081 413 L CA 1.794 56.819 54.840 0.310 0.000 0.752 413 L CB -0.594 41.483 42.059 0.029 0.000 0.896 413 L HN 0.431 nan 8.230 nan 0.000 0.433 414 Q N -0.798 119.117 119.800 0.192 0.000 2.046 414 Q HA -0.260 4.080 4.340 0.000 0.000 0.200 414 Q C 2.170 178.259 176.000 0.148 0.000 0.975 414 Q CA 1.798 57.680 55.803 0.131 0.000 0.836 414 Q CB -0.268 28.517 28.738 0.077 0.000 0.896 414 Q HN 0.651 nan 8.270 nan 0.000 0.428 415 E N 0.342 120.651 120.200 0.181 0.000 2.070 415 E HA -0.246 4.104 4.350 0.000 0.000 0.197 415 E C 1.743 178.459 176.600 0.194 0.000 1.004 415 E CA 1.218 57.718 56.400 0.167 0.000 0.805 415 E CB -0.156 29.653 29.700 0.182 0.000 0.744 415 E HN 0.327 nan 8.360 nan 0.000 0.451 416 F N 1.262 121.304 119.950 0.153 0.000 2.069 416 F HA -0.186 4.341 4.527 0.000 0.000 0.298 416 F C 2.042 177.866 175.800 0.040 0.000 1.113 416 F CA 1.728 59.804 58.000 0.125 0.000 1.214 416 F CB -0.287 38.886 39.000 0.287 0.000 0.978 416 F HN 0.009 nan 8.300 nan 0.000 0.474 417 I N 0.481 121.090 120.570 0.065 0.000 2.264 417 I HA -0.323 3.848 4.170 0.000 0.000 0.248 417 I C 2.073 178.116 176.117 -0.124 0.000 1.111 417 I CA 2.031 63.282 61.300 -0.082 0.000 1.382 417 I CB -0.627 37.403 38.000 0.050 0.000 1.060 417 I HN 0.273 nan 8.210 nan 0.000 0.418 418 D N -0.188 120.180 120.400 -0.054 0.000 2.149 418 D HA -0.179 4.461 4.640 0.000 0.000 0.201 418 D C 2.277 178.528 176.300 -0.082 0.000 0.972 418 D CA 1.213 55.185 54.000 -0.045 0.000 0.835 418 D CB 0.139 40.938 40.800 -0.002 0.000 0.966 418 D HN 0.069 nan 8.370 nan 0.000 0.476 419 S N -0.729 114.902 115.700 -0.115 0.000 2.355 419 S HA -0.117 4.353 4.470 0.000 0.000 0.222 419 S C 2.115 176.596 174.600 -0.198 0.000 1.031 419 S CA 1.251 59.373 58.200 -0.129 0.000 0.993 419 S CB -0.500 62.630 63.200 -0.116 0.000 0.859 419 S HN 0.504 nan 8.310 nan 0.000 0.453 420 I N -0.235 120.119 120.570 -0.360 0.000 2.353 420 I HA -0.074 4.096 4.170 0.000 0.000 0.248 420 I C 1.862 177.866 176.117 -0.188 0.000 1.119 420 I CA 1.488 62.592 61.300 -0.326 0.000 1.417 420 I CB -0.738 36.960 38.000 -0.503 0.000 1.078 420 I HN 0.126 nan 8.210 nan 0.000 0.421 421 N N 2.280 120.886 118.700 -0.156 0.000 2.120 421 N HA -0.166 4.575 4.740 0.000 0.000 0.188 421 N C 1.235 176.705 175.510 -0.067 0.000 1.024 421 N CA 2.040 55.035 53.050 -0.091 0.000 0.852 421 N CB -0.579 37.868 38.487 -0.066 0.000 1.003 421 N HN 0.638 nan 8.380 nan 0.000 0.424 422 N N -0.874 117.787 118.700 -0.066 0.000 2.197 422 N HA 0.143 4.883 4.740 0.000 0.000 0.201 422 N C 0.806 176.291 175.510 -0.042 0.000 1.148 422 N CA 0.058 53.082 53.050 -0.043 0.000 0.883 422 N CB 0.951 39.420 38.487 -0.030 0.000 1.012 422 N HN 0.231 nan 8.380 nan 0.000 0.507 423 E N -0.458 119.710 120.200 -0.052 0.000 2.905 423 E HA 0.140 4.491 4.350 0.000 0.000 0.197 423 E C 1.337 177.913 176.600 -0.040 0.000 1.016 423 E CA 0.078 56.456 56.400 -0.037 0.000 1.307 423 E CB 0.489 30.175 29.700 -0.023 0.000 1.255 423 E HN -0.072 nan 8.360 nan 0.000 0.527 424 V N 1.395 121.277 119.914 -0.054 0.000 2.323 424 V HA -0.103 4.017 4.120 0.000 0.000 0.244 424 V C 0.466 176.522 176.094 -0.063 0.000 1.041 424 V CA 1.181 63.457 62.300 -0.040 0.000 1.025 424 V CB -0.544 31.258 31.823 -0.035 0.000 0.656 424 V HN 0.321 nan 8.190 nan 0.000 0.451 425 K N -0.134 120.210 120.400 -0.094 0.000 3.393 425 K HA -0.145 4.175 4.320 0.000 0.000 0.272 425 K C -2.347 174.154 176.600 -0.164 0.000 1.004 425 K CA 0.255 56.470 56.287 -0.120 0.000 0.764 425 K CB -1.446 30.986 32.500 -0.114 0.000 1.373 425 K HN 0.482 nan 8.250 nan 0.000 0.458 426 P HA 0.077 nan 4.420 nan 0.000 0.276 426 P C 0.201 177.397 177.300 -0.174 0.000 1.261 426 P CA -0.110 62.928 63.100 -0.103 0.000 0.800 426 P CB 0.535 32.234 31.700 -0.002 0.000 1.066 427 H N -1.393 117.673 119.070 -0.007 0.000 2.436 427 H HA 0.150 4.706 4.556 0.000 0.000 0.294 427 H C 0.339 175.641 175.328 -0.043 0.000 1.048 427 H CA 0.912 56.949 56.048 -0.019 0.000 1.353 427 H CB 0.174 29.927 29.762 -0.014 0.000 1.414 427 H HN 0.010 nan 8.280 nan 0.000 0.536 428 V N 0.910 120.870 119.914 0.077 0.000 2.888 428 V HA 0.234 4.354 4.120 0.000 0.000 0.309 428 V C -1.378 174.712 176.094 -0.007 0.000 1.114 428 V CA -1.010 61.282 62.300 -0.013 0.000 0.940 428 V CB 2.826 34.617 31.823 -0.053 0.000 1.021 428 V HN 0.020 nan 8.190 nan 0.000 0.426 429 L N 5.313 126.508 121.223 -0.047 0.000 2.356 429 L HA 0.730 5.070 4.340 0.000 0.000 0.277 429 L C -0.997 175.867 176.870 -0.011 0.000 0.996 429 L CA 0.061 54.910 54.840 0.015 0.000 0.822 429 L CB 1.463 43.537 42.059 0.024 0.000 1.256 429 L HN 0.582 nan 8.230 nan 0.000 0.413 430 I N 6.009 126.615 120.570 0.060 0.000 2.362 430 I HA 0.430 4.600 4.170 0.000 0.000 0.289 430 I C -0.535 175.651 176.117 0.115 0.000 0.994 430 I CA -0.347 60.964 61.300 0.019 0.000 1.158 430 I CB 1.563 39.603 38.000 0.067 0.000 1.315 430 I HN 0.564 nan 8.210 nan 0.000 0.451 431 M N 6.402 126.042 119.600 0.068 0.000 2.181 431 M HA 0.467 4.947 4.480 0.000 0.000 0.323 431 M C -1.189 175.220 176.300 0.182 0.000 1.004 431 M CA -0.458 54.981 55.300 0.233 0.000 0.941 431 M CB 1.755 34.531 32.600 0.294 0.000 1.579 431 M HN 0.280 nan 8.290 nan 0.000 0.427 432 F N 0.878 120.926 119.950 0.164 0.000 2.399 432 F HA 0.605 5.132 4.527 0.000 0.000 0.334 432 F C 1.227 176.897 175.800 -0.218 0.000 1.097 432 F CA -0.300 57.731 58.000 0.053 0.000 1.076 432 F CB 1.137 40.151 39.000 0.024 0.000 1.162 432 F HN 0.612 nan 8.300 nan 0.000 0.495 433 G N 2.133 110.829 108.800 -0.175 0.000 2.683 433 G HA2 0.362 4.322 3.960 0.000 0.000 0.260 433 G HA3 0.362 4.322 3.960 0.000 0.000 0.260 433 G C -2.686 172.080 174.900 -0.223 0.000 1.238 433 G CA -1.158 43.621 45.100 -0.534 0.000 0.934 433 G HN 0.368 nan 8.290 nan 0.000 0.534 434 P HA 0.236 nan 4.420 nan 0.000 0.279 434 P C -0.251 176.861 177.300 -0.313 0.000 1.239 434 P CA -0.256 62.731 63.100 -0.188 0.000 0.789 434 P CB 1.006 32.664 31.700 -0.069 0.000 0.933 435 F N 1.202 121.189 119.950 0.062 0.000 2.208 435 F HA 0.228 4.755 4.527 0.000 0.000 0.282 435 F C 1.498 177.394 175.800 0.160 0.000 1.071 435 F CA 0.790 58.759 58.000 -0.052 0.000 1.228 435 F CB -0.156 38.633 39.000 -0.352 0.000 1.088 435 F HN 0.070 nan 8.300 nan 0.000 0.512 436 I N 1.557 122.368 120.570 0.402 0.000 2.306 436 I HA 0.112 4.282 4.170 0.000 0.000 0.288 436 I C -0.761 175.501 176.117 0.242 0.000 1.036 436 I CA -0.548 61.015 61.300 0.439 0.000 1.221 436 I CB 0.383 38.680 38.000 0.496 0.000 1.385 436 I HN 0.041 nan 8.210 nan 0.000 0.472 437 D N 6.008 126.504 120.400 0.160 0.000 2.325 437 D HA 0.043 4.683 4.640 0.000 0.000 0.251 437 D C 0.854 177.253 176.300 0.166 0.000 1.196 437 D CA -0.193 53.875 54.000 0.112 0.000 0.866 437 D CB 1.314 42.142 40.800 0.048 0.000 1.101 437 D HN 0.418 nan 8.370 nan 0.000 0.476 438 I N 3.622 124.273 120.570 0.135 0.000 2.657 438 I HA -0.212 3.958 4.170 0.000 0.000 0.261 438 I C 1.954 178.153 176.117 0.137 0.000 1.212 438 I CA 1.505 62.888 61.300 0.138 0.000 1.453 438 I CB -0.067 37.995 38.000 0.103 0.000 1.092 438 I HN 0.543 nan 8.210 nan 0.000 0.452 439 T N -3.076 111.549 114.554 0.118 0.000 3.069 439 T HA 0.039 4.389 4.350 0.000 0.000 0.252 439 T C 1.043 175.813 174.700 0.117 0.000 1.053 439 T CA -0.317 61.839 62.100 0.093 0.000 0.964 439 T CB -0.705 68.186 68.868 0.039 0.000 1.005 439 T HN 0.317 nan 8.240 nan 0.000 0.532 440 H N 3.899 123.003 119.070 0.056 0.000 3.094 440 H HA 0.055 4.611 4.556 0.000 0.000 0.320 440 H C -1.564 173.818 175.328 0.090 0.000 1.000 440 H CA -1.115 54.970 56.048 0.062 0.000 1.413 440 H CB 1.388 31.213 29.762 0.105 0.000 1.405 440 H HN 0.077 nan 8.280 nan 0.000 0.586 441 P HA -0.123 nan 4.420 nan 0.000 0.220 441 P C 1.753 179.173 177.300 0.201 0.000 1.148 441 P CA 0.897 64.027 63.100 0.051 0.000 0.803 441 P CB 0.351 32.012 31.700 -0.065 0.000 0.782 442 L N -1.426 120.044 121.223 0.411 0.000 2.131 442 L HA -0.058 4.283 4.340 0.000 0.000 0.206 442 L C 2.668 179.766 176.870 0.380 0.000 1.087 442 L CA 0.915 55.993 54.840 0.396 0.000 0.767 442 L CB -0.762 41.578 42.059 0.467 0.000 0.917 442 L HN -0.150 nan 8.230 nan 0.000 0.441 443 I N 0.258 121.098 120.570 0.449 0.000 2.202 443 I HA -0.260 3.910 4.170 0.000 0.000 0.242 443 I C 2.806 179.062 176.117 0.232 0.000 1.091 443 I CA 1.320 62.810 61.300 0.318 0.000 1.368 443 I CB -0.383 37.804 38.000 0.311 0.000 1.058 443 I HN 0.162 nan 8.210 nan 0.000 0.410 444 A N 0.305 123.257 122.820 0.219 0.000 1.877 444 A HA -0.230 4.090 4.320 0.000 0.000 0.216 444 A C 2.406 180.066 177.584 0.127 0.000 1.186 444 A CA 2.304 54.430 52.037 0.148 0.000 0.620 444 A CB -0.925 18.146 19.000 0.118 0.000 0.822 444 A HN 0.515 nan 8.150 nan 0.000 0.443 445 S N -1.960 113.821 115.700 0.135 0.000 2.562 445 S HA 0.359 4.829 4.470 0.000 0.000 0.221 445 S C 1.452 176.116 174.600 0.106 0.000 0.975 445 S CA 1.045 59.309 58.200 0.106 0.000 0.918 445 S CB -0.323 62.935 63.200 0.097 0.000 0.772 445 S HN 1.957 nan 8.310 nan 0.000 0.531 446 G N 1.644 110.522 108.800 0.130 0.000 2.155 446 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 446 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 446 G C 0.054 175.021 174.900 0.112 0.000 0.983 446 G CA 0.295 45.465 45.100 0.116 0.000 0.676 446 G HN 0.566 nan 8.290 nan 0.000 0.528 447 K N 0.311 120.793 120.400 0.137 0.000 2.278 447 K HA 0.418 4.738 4.320 0.000 0.000 0.237 447 K C 0.175 176.870 176.600 0.157 0.000 1.229 447 K CA -0.016 56.345 56.287 0.124 0.000 1.155 447 K CB 0.050 32.627 32.500 0.127 0.000 1.590 447 K HN 0.317 nan 8.250 nan 0.000 0.290 448 L N 3.731 125.015 121.223 0.102 0.000 2.296 448 L HA 0.389 4.729 4.340 0.000 0.000 0.286 448 L C -1.628 175.179 176.870 -0.106 0.000 1.023 448 L CA -1.815 53.051 54.840 0.043 0.000 0.812 448 L CB 1.032 43.131 42.059 0.066 0.000 1.223 448 L HN 0.340 nan 8.230 nan 0.000 0.421 449 P HA 0.138 nan 4.420 nan 0.000 0.280 449 P C -1.023 175.931 177.300 -0.577 0.000 1.272 449 P CA -0.744 62.115 63.100 -0.401 0.000 0.819 449 P CB 0.821 32.249 31.700 -0.454 0.000 1.122 450 N N 0.623 119.092 118.700 -0.385 0.000 2.483 450 N HA 0.052 4.792 4.740 0.000 0.000 0.264 450 N C -1.083 174.139 175.510 -0.480 0.000 1.197 450 N CA -0.126 52.748 53.050 -0.293 0.000 0.927 450 N CB 0.021 38.419 38.487 -0.149 0.000 1.065 450 N HN 0.183 nan 8.380 nan 0.000 0.461 451 F N 5.009 124.869 119.950 -0.150 0.000 2.334 451 F HA 0.350 4.877 4.527 0.000 0.000 0.367 451 F C -1.309 174.317 175.800 -0.290 0.000 1.115 451 F CA -2.005 55.797 58.000 -0.330 0.000 1.116 451 F CB 1.729 40.358 39.000 -0.618 0.000 1.230 451 F HN 0.483 nan 8.300 nan 0.000 0.484 452 P HA -0.153 nan 4.420 nan 0.000 0.230 452 P C 1.078 178.322 177.300 -0.094 0.000 1.158 452 P CA 0.815 63.866 63.100 -0.081 0.000 0.769 452 P CB 0.152 31.804 31.700 -0.080 0.000 0.807 453 Q N -0.820 118.851 119.800 -0.215 0.000 2.320 453 Q HA 0.062 4.402 4.340 0.000 0.000 0.201 453 Q C -0.586 175.368 176.000 -0.077 0.000 0.910 453 Q CA 0.274 55.962 55.803 -0.191 0.000 0.946 453 Q CB -0.204 28.384 28.738 -0.251 0.000 1.062 453 Q HN 0.129 nan 8.270 nan 0.000 0.503 454 F N 1.149 121.104 119.950 0.008 0.000 2.458 454 F HA 0.415 4.942 4.527 0.000 0.000 0.336 454 F C 1.237 177.032 175.800 -0.009 0.000 1.114 454 F CA -1.934 56.052 58.000 -0.023 0.000 0.987 454 F CB 1.747 40.722 39.000 -0.042 0.000 1.130 454 F HN -0.141 nan 8.300 nan 0.000 0.458 455 K N 0.867 121.368 120.400 0.168 0.000 2.026 455 K HA -0.029 4.291 4.320 0.000 0.000 0.208 455 K C -0.039 176.608 176.600 0.079 0.000 1.048 455 K CA 1.285 57.624 56.287 0.087 0.000 0.929 455 K CB 0.134 32.662 32.500 0.047 0.000 0.713 455 K HN 0.656 nan 8.250 nan 0.000 0.439 456 T N 2.156 116.750 114.554 0.068 0.000 2.792 456 T HA 0.204 4.554 4.350 0.000 0.000 0.280 456 T C -1.056 173.682 174.700 0.064 0.000 0.990 456 T CA -0.816 61.311 62.100 0.045 0.000 0.960 456 T CB 1.814 70.684 68.868 0.003 0.000 0.939 456 T HN 0.050 nan 8.240 nan 0.000 0.439 457 Q N 3.667 123.525 119.800 0.097 0.000 2.364 457 Q HA 0.215 4.555 4.340 0.000 0.000 0.267 457 Q C -2.112 173.920 176.000 0.053 0.000 0.999 457 Q CA -1.844 54.043 55.803 0.140 0.000 0.886 457 Q CB 0.241 29.059 28.738 0.133 0.000 1.243 457 Q HN 0.407 nan 8.270 nan 0.000 0.415 458 P HA 0.095 nan 4.420 nan 0.000 0.271 458 P C -0.311 177.004 177.300 0.024 0.000 1.218 458 P CA -0.002 63.084 63.100 -0.022 0.000 0.780 458 P CB 0.809 32.466 31.700 -0.073 0.000 0.901 459 K N -0.030 120.376 120.400 0.010 0.000 2.354 459 K HA 0.130 4.450 4.320 0.000 0.000 0.194 459 K C 0.799 177.416 176.600 0.028 0.000 1.038 459 K CA 0.440 56.740 56.287 0.022 0.000 1.052 459 K CB 0.420 32.927 32.500 0.013 0.000 0.861 459 K HN 0.643 nan 8.250 nan 0.000 0.535 460 T N -3.511 111.058 114.554 0.026 0.000 2.841 460 T HA 0.335 4.685 4.350 0.000 0.000 0.296 460 T C 0.838 175.568 174.700 0.050 0.000 1.166 460 T CA -0.869 61.253 62.100 0.037 0.000 1.007 460 T CB 1.150 70.033 68.868 0.025 0.000 1.253 460 T HN -0.134 nan 8.240 nan 0.000 0.511 461 L N 0.417 121.683 121.223 0.071 0.000 2.141 461 L HA -0.018 4.322 4.340 0.000 0.000 0.209 461 L C 2.220 179.153 176.870 0.106 0.000 1.094 461 L CA 1.250 56.153 54.840 0.105 0.000 0.763 461 L CB -0.532 41.605 42.059 0.129 0.000 0.908 461 L HN 0.707 nan 8.230 nan 0.000 0.437 462 D N 0.334 120.773 120.400 0.064 0.000 2.097 462 D HA -0.193 4.447 4.640 0.000 0.000 0.195 462 D C 2.059 178.395 176.300 0.061 0.000 0.989 462 D CA 1.287 55.316 54.000 0.048 0.000 0.827 462 D CB -0.043 40.758 40.800 0.002 0.000 0.966 462 D HN 0.432 nan 8.370 nan 0.000 0.456 463 E N 0.047 120.257 120.200 0.017 0.000 2.150 463 E HA -0.137 4.213 4.350 0.000 0.000 0.193 463 E C 2.081 178.632 176.600 -0.082 0.000 0.985 463 E CA 0.105 56.483 56.400 -0.037 0.000 0.814 463 E CB -0.021 29.646 29.700 -0.055 0.000 0.752 463 E HN 0.090 nan 8.360 nan 0.000 0.466 464 L N 0.470 121.674 121.223 -0.031 0.000 2.083 464 L HA -0.151 4.189 4.340 0.000 0.000 0.209 464 L C 2.006 178.856 176.870 -0.033 0.000 1.083 464 L CA 1.497 56.285 54.840 -0.087 0.000 0.752 464 L CB -0.539 41.520 42.059 -0.000 0.000 0.899 464 L HN 0.062 nan 8.230 nan 0.000 0.433 465 F N -0.369 119.577 119.950 -0.005 0.000 2.102 465 F HA -0.240 4.287 4.527 0.000 0.000 0.298 465 F C 2.105 177.881 175.800 -0.040 0.000 1.105 465 F CA 1.851 59.892 58.000 0.069 0.000 1.239 465 F CB -0.227 38.784 39.000 0.019 0.000 0.991 465 F HN 0.040 nan 8.300 nan 0.000 0.474 466 L N 0.012 121.268 121.223 0.055 0.000 2.131 466 L HA -0.229 4.111 4.340 0.000 0.000 0.210 466 L C 2.229 178.922 176.870 -0.295 0.000 1.092 466 L CA 1.517 56.302 54.840 -0.092 0.000 0.759 466 L CB -0.666 41.352 42.059 -0.069 0.000 0.903 466 L HN 0.122 nan 8.230 nan 0.000 0.435 467 K N -0.735 119.399 120.400 -0.445 0.000 2.262 467 K HA -0.026 4.294 4.320 0.000 0.000 0.200 467 K C 1.854 178.035 176.600 -0.699 0.000 1.049 467 K CA 0.547 56.364 56.287 -0.784 0.000 0.979 467 K CB 0.179 31.825 32.500 -1.424 0.000 0.773 467 K HN 0.091 nan 8.250 nan 0.000 0.474 468 L N -0.668 120.263 121.223 -0.488 0.000 2.269 468 L HA 0.168 4.508 4.340 0.000 0.000 0.200 468 L C 1.557 178.154 176.870 -0.455 0.000 1.069 468 L CA 1.387 56.023 54.840 -0.339 0.000 0.804 468 L CB -0.004 41.856 42.059 -0.333 0.000 0.987 468 L HN -0.052 nan 8.230 nan 0.000 0.468 469 F N -0.958 118.641 119.950 -0.585 0.000 2.274 469 F HA 0.004 4.531 4.527 0.000 0.000 0.288 469 F C 2.348 177.783 175.800 -0.609 0.000 1.069 469 F CA 1.289 58.875 58.000 -0.691 0.000 1.343 469 F CB -0.730 37.489 39.000 -1.302 0.000 1.089 469 F HN -0.119 nan 8.300 nan 0.000 0.517 470 T N 1.310 115.572 114.554 -0.487 0.000 2.665 470 T HA -0.157 4.193 4.350 0.000 0.000 0.268 470 T C -0.688 173.879 174.700 -0.222 0.000 1.035 470 T CA 1.814 63.723 62.100 -0.318 0.000 1.151 470 T CB -1.353 67.374 68.868 -0.235 0.000 0.862 470 T HN 0.094 nan 8.240 nan 0.000 0.438 471 P HA 0.118 nan 4.420 nan 0.000 0.221 471 P C 1.292 178.533 177.300 -0.099 0.000 1.150 471 P CA 0.736 63.756 63.100 -0.133 0.000 0.800 471 P CB -0.112 31.518 31.700 -0.116 0.000 0.787 472 I N -1.534 118.968 120.570 -0.114 0.000 2.333 472 I HA -0.139 4.031 4.170 0.000 0.000 0.246 472 I C 2.197 178.303 176.117 -0.017 0.000 1.106 472 I CA 0.911 62.170 61.300 -0.068 0.000 1.411 472 I CB -0.523 37.416 38.000 -0.101 0.000 1.082 472 I HN -0.160 nan 8.210 nan 0.000 0.420 473 L N 0.546 121.754 121.223 -0.025 0.000 2.042 473 L HA -0.239 4.102 4.340 0.000 0.000 0.210 473 L C 2.428 179.374 176.870 0.127 0.000 1.076 473 L CA 1.457 56.339 54.840 0.068 0.000 0.749 473 L CB -0.619 41.424 42.059 -0.026 0.000 0.893 473 L HN 0.167 nan 8.230 nan 0.000 0.432 474 K N -0.341 120.044 120.400 -0.024 0.000 2.286 474 K HA -0.180 4.140 4.320 0.000 0.000 0.203 474 K C 1.903 178.541 176.600 0.063 0.000 1.045 474 K CA 1.784 58.077 56.287 0.010 0.000 0.935 474 K CB -0.206 32.257 32.500 -0.062 0.000 0.737 474 K HN 0.510 nan 8.250 nan 0.000 0.460 475 T N -1.468 113.114 114.554 0.046 0.000 3.129 475 T HA 0.127 4.477 4.350 0.000 0.000 0.251 475 T C 0.778 175.497 174.700 0.031 0.000 1.117 475 T CA -0.174 61.942 62.100 0.027 0.000 1.034 475 T CB -0.265 68.608 68.868 0.009 0.000 0.968 475 T HN -0.038 nan 8.240 nan 0.000 0.526 476 I N 2.951 123.563 120.570 0.071 0.000 2.618 476 I HA 0.076 4.246 4.170 0.000 0.000 0.284 476 I C 0.973 177.072 176.117 -0.030 0.000 1.146 476 I CA -0.279 61.030 61.300 0.015 0.000 1.425 476 I CB 0.662 38.669 38.000 0.011 0.000 1.383 476 I HN 0.190 nan 8.210 nan 0.000 0.562 477 S N 7.871 123.535 115.700 -0.061 0.000 2.558 477 S HA 0.079 4.549 4.470 0.000 0.000 0.293 477 S C -1.402 173.117 174.600 -0.136 0.000 1.292 477 S CA -0.982 57.170 58.200 -0.080 0.000 1.063 477 S CB 0.685 63.861 63.200 -0.040 0.000 0.831 477 S HN 0.395 nan 8.310 nan 0.000 0.499 478 P HA -0.071 nan 4.420 nan 0.000 0.225 478 P C 0.777 177.913 177.300 -0.273 0.000 1.148 478 P CA 1.035 63.985 63.100 -0.249 0.000 0.779 478 P CB -0.048 31.472 31.700 -0.301 0.000 0.780 479 H N -1.033 117.993 119.070 -0.073 0.000 2.529 479 H HA 0.133 4.689 4.556 0.000 0.000 0.277 479 H C 0.916 176.188 175.328 -0.093 0.000 0.999 479 H CA 0.453 56.457 56.048 -0.073 0.000 1.256 479 H CB -0.245 29.475 29.762 -0.070 0.000 1.402 479 H HN 0.221 nan 8.280 nan 0.000 0.566 480 I N 2.359 122.909 120.570 -0.032 0.000 2.291 480 I HA 0.053 4.223 4.170 0.000 0.000 0.290 480 I C 0.630 176.650 176.117 -0.162 0.000 1.050 480 I CA -0.283 60.966 61.300 -0.086 0.000 1.245 480 I CB 1.049 38.983 38.000 -0.109 0.000 1.405 480 I HN -0.020 nan 8.210 nan 0.000 0.478 481 Q N 5.088 124.807 119.800 -0.135 0.000 2.313 481 Q HA 0.202 4.542 4.340 0.000 0.000 0.266 481 Q C -0.854 174.987 176.000 -0.265 0.000 0.989 481 Q CA 0.238 55.920 55.803 -0.202 0.000 0.890 481 Q CB 0.812 29.463 28.738 -0.146 0.000 1.200 481 Q HN 0.580 nan 8.270 nan 0.000 0.396 482 T N 3.609 117.918 114.554 -0.410 0.000 2.812 482 T HA 0.459 4.809 4.350 0.000 0.000 0.282 482 T C -1.059 173.456 174.700 -0.308 0.000 0.990 482 T CA -0.574 61.274 62.100 -0.419 0.000 0.960 482 T CB 1.330 69.743 68.868 -0.759 0.000 0.948 482 T HN 0.395 nan 8.240 nan 0.000 0.438 483 V N 5.058 124.841 119.914 -0.218 0.000 2.417 483 V HA 0.516 4.636 4.120 0.000 0.000 0.291 483 V C -0.367 175.647 176.094 -0.133 0.000 1.024 483 V CA -0.865 61.302 62.300 -0.221 0.000 0.861 483 V CB 1.455 33.058 31.823 -0.367 0.000 0.985 483 V HN 0.717 nan 8.190 nan 0.000 0.436 484 L N 6.092 127.262 121.223 -0.087 0.000 2.322 484 L HA 0.663 5.003 4.340 0.000 0.000 0.281 484 L C -0.711 176.124 176.870 -0.058 0.000 1.014 484 L CA -0.404 54.429 54.840 -0.010 0.000 0.815 484 L CB 1.715 43.749 42.059 -0.042 0.000 1.247 484 L HN 0.460 nan 8.230 nan 0.000 0.421 485 I N 4.663 125.203 120.570 -0.050 0.000 2.466 485 I HA 0.412 4.582 4.170 0.000 0.000 0.289 485 I C -2.252 173.927 176.117 0.104 0.000 1.026 485 I CA -1.891 59.366 61.300 -0.072 0.000 1.078 485 I CB 2.648 40.442 38.000 -0.342 0.000 1.249 485 I HN 0.361 nan 8.210 nan 0.000 0.429 486 P HA 0.190 nan 4.420 nan 0.000 0.279 486 P C -0.755 176.639 177.300 0.157 0.000 1.276 486 P CA -0.448 62.755 63.100 0.173 0.000 0.801 486 P CB 1.469 33.237 31.700 0.114 0.000 1.127 487 S N -1.483 114.287 115.700 0.117 0.000 2.607 487 S HA 0.351 4.821 4.470 0.000 0.000 0.303 487 S C 1.198 175.838 174.600 0.066 0.000 1.086 487 S CA -0.081 58.170 58.200 0.086 0.000 0.995 487 S CB 0.414 63.637 63.200 0.038 0.000 1.084 487 S HN 0.556 nan 8.310 nan 0.000 0.507 488 T N 0.644 115.227 114.554 0.049 0.000 3.113 488 T HA 0.119 4.469 4.350 0.000 0.000 0.263 488 T C 0.964 175.679 174.700 0.024 0.000 1.143 488 T CA 0.665 62.780 62.100 0.026 0.000 1.090 488 T CB -0.344 68.531 68.868 0.011 0.000 0.922 488 T HN 0.663 nan 8.240 nan 0.000 0.521 489 K N 0.993 121.408 120.400 0.026 0.000 2.444 489 K HA 0.107 4.427 4.320 0.000 0.000 0.193 489 K C -0.039 176.592 176.600 0.052 0.000 1.024 489 K CA -0.084 56.222 56.287 0.033 0.000 1.077 489 K CB 0.209 32.720 32.500 0.017 0.000 0.833 489 K HN 0.389 nan 8.250 nan 0.000 0.517 490 D N 1.453 121.887 120.400 0.057 0.000 2.346 490 D HA 0.030 4.670 4.640 0.000 0.000 0.260 490 D C 0.946 177.284 176.300 0.064 0.000 1.252 490 D CA 0.066 54.113 54.000 0.077 0.000 0.895 490 D CB 1.456 42.312 40.800 0.093 0.000 1.097 490 D HN 0.122 nan 8.370 nan 0.000 0.489 491 A N 4.076 126.949 122.820 0.088 0.000 1.986 491 A HA -0.203 4.117 4.320 0.000 0.000 0.220 491 A C 2.108 179.712 177.584 0.034 0.000 1.171 491 A CA 1.072 53.157 52.037 0.080 0.000 0.640 491 A CB -0.600 18.475 19.000 0.126 0.000 0.811 491 A HN 0.791 nan 8.150 nan 0.000 0.451 492 I N -2.937 117.626 120.570 -0.013 0.000 2.830 492 I HA 0.017 4.187 4.170 0.000 0.000 0.263 492 I C 1.174 177.228 176.117 -0.105 0.000 1.230 492 I CA 0.774 62.000 61.300 -0.123 0.000 1.480 492 I CB -0.391 37.377 38.000 -0.387 0.000 1.095 492 I HN 0.219 nan 8.210 nan 0.000 0.455 493 S N 3.146 118.819 115.700 -0.045 0.000 2.565 493 S HA 0.152 4.622 4.470 0.000 0.000 0.274 493 S C 0.872 175.478 174.600 0.011 0.000 1.309 493 S CA -0.514 57.676 58.200 -0.015 0.000 1.043 493 S CB 0.510 63.722 63.200 0.021 0.000 0.939 493 S HN 0.632 nan 8.310 nan 0.000 0.504 494 N N 3.515 122.229 118.700 0.024 0.000 2.251 494 N HA -0.008 4.732 4.740 0.000 0.000 0.217 494 N C -0.373 175.201 175.510 0.107 0.000 1.124 494 N CA -0.179 52.898 53.050 0.044 0.000 0.843 494 N CB -0.208 38.291 38.487 0.020 0.000 1.024 494 N HN 0.774 nan 8.380 nan 0.000 0.501 495 H N 0.034 119.093 119.070 -0.017 0.000 2.791 495 H HA 0.476 5.032 4.556 0.000 0.000 0.272 495 H C -0.917 174.415 175.328 0.006 0.000 1.188 495 H CA -0.451 55.588 56.048 -0.016 0.000 1.436 495 H CB 1.140 30.879 29.762 -0.038 0.000 1.467 495 H HN 0.226 nan 8.280 nan 0.000 0.500 496 A N 4.038 126.773 122.820 -0.141 0.000 3.012 496 A HA 0.580 4.900 4.320 0.000 0.000 0.295 496 A C 0.006 177.497 177.584 -0.154 0.000 1.338 496 A CA 0.097 52.071 52.037 -0.105 0.000 0.981 496 A CB -0.277 18.711 19.000 -0.020 0.000 1.091 496 A HN 0.563 nan 8.150 nan 0.000 0.602 497 A N -0.530 122.084 122.820 -0.343 0.000 2.435 497 A HA 0.629 4.949 4.320 0.000 0.000 0.304 497 A C -1.139 176.360 177.584 -0.140 0.000 1.064 497 A CA -0.511 51.404 52.037 -0.204 0.000 0.727 497 A CB 0.767 19.652 19.000 -0.192 0.000 1.284 497 A HN 0.531 nan 8.150 nan 0.000 0.415 498 Y N 3.916 124.155 120.300 -0.101 0.000 2.327 498 Y HA 0.488 5.038 4.550 0.000 0.000 0.336 498 Y C -2.130 173.801 175.900 0.052 0.000 1.035 498 Y CA -1.842 56.243 58.100 -0.025 0.000 1.165 498 Y CB 1.321 39.759 38.460 -0.037 0.000 1.181 498 Y HN 0.479 nan 8.280 nan 0.000 0.494 499 P HA 0.037 nan 4.420 nan 0.000 0.275 499 P C -1.628 175.616 177.300 -0.093 0.000 1.228 499 P CA -0.327 62.487 63.100 -0.476 0.000 0.786 499 P CB 1.343 32.848 31.700 -0.326 0.000 0.927 500 Q N 1.751 121.544 119.800 -0.012 0.000 2.331 500 Q HA 0.568 4.908 4.340 0.000 0.000 0.267 500 Q C -0.665 175.447 176.000 0.186 0.000 1.006 500 Q CA -0.911 54.977 55.803 0.142 0.000 0.818 500 Q CB 1.482 30.274 28.738 0.090 0.000 1.276 500 Q HN 0.558 nan 8.270 nan 0.000 0.450 501 A N 2.707 125.693 122.820 0.276 0.000 2.507 501 A HA 0.252 4.572 4.320 0.000 0.000 0.235 501 A C 0.237 177.839 177.584 0.030 0.000 1.070 501 A CA 0.327 52.380 52.037 0.027 0.000 0.768 501 A CB 0.113 19.026 19.000 -0.146 0.000 1.011 501 A HN 0.901 nan 8.150 nan 0.000 0.502 502 S N 1.824 117.516 115.700 -0.014 0.000 2.584 502 S HA 0.429 4.900 4.470 0.000 0.000 0.270 502 S C 0.190 174.763 174.600 -0.045 0.000 1.346 502 S CA -0.616 57.569 58.200 -0.025 0.000 1.018 502 S CB 0.017 63.191 63.200 -0.044 0.000 0.899 502 S HN 0.542 nan 8.310 nan 0.000 0.542 503 L N 0.999 122.184 121.223 -0.063 0.000 2.473 503 L HA 0.267 4.607 4.340 0.000 0.000 0.268 503 L C 0.023 176.827 176.870 -0.110 0.000 1.215 503 L CA -0.316 54.460 54.840 -0.106 0.000 0.823 503 L CB -0.041 41.917 42.059 -0.169 0.000 1.099 503 L HN 0.631 nan 8.230 nan 0.000 0.483 504 I N 1.791 122.287 120.570 -0.123 0.000 2.291 504 I HA 0.154 4.324 4.170 0.000 0.000 0.290 504 I C 1.318 177.360 176.117 -0.125 0.000 1.050 504 I CA -0.050 61.186 61.300 -0.108 0.000 1.245 504 I CB 1.087 39.031 38.000 -0.093 0.000 1.405 504 I HN 0.576 nan 8.210 nan 0.000 0.478 505 R N 5.967 126.401 120.500 -0.109 0.000 2.091 505 R HA -0.178 4.162 4.340 0.000 0.000 0.238 505 R C 1.661 177.892 176.300 -0.115 0.000 1.136 505 R CA 1.773 57.803 56.100 -0.116 0.000 0.959 505 R CB 0.093 30.348 30.300 -0.075 0.000 0.856 505 R HN 0.536 nan 8.270 nan 0.000 0.437 506 K N -0.119 120.227 120.400 -0.091 0.000 2.103 506 K HA -0.108 4.212 4.320 0.000 0.000 0.207 506 K C 2.095 178.643 176.600 -0.087 0.000 1.048 506 K CA 1.416 57.655 56.287 -0.081 0.000 0.930 506 K CB -0.158 32.303 32.500 -0.065 0.000 0.716 506 K HN 0.255 nan 8.250 nan 0.000 0.444 507 A N 1.221 123.985 122.820 -0.094 0.000 1.972 507 A HA -0.097 4.223 4.320 0.000 0.000 0.219 507 A C 1.932 179.455 177.584 -0.102 0.000 1.169 507 A CA 1.174 53.155 52.037 -0.094 0.000 0.635 507 A CB -0.474 18.465 19.000 -0.103 0.000 0.810 507 A HN 0.183 nan 8.150 nan 0.000 0.446 508 L N -1.456 119.689 121.223 -0.131 0.000 2.599 508 L HA 0.014 4.354 4.340 0.000 0.000 0.230 508 L C 0.562 177.396 176.870 -0.061 0.000 1.141 508 L CA 0.295 55.078 54.840 -0.096 0.000 0.877 508 L CB -0.432 41.514 42.059 -0.189 0.000 1.009 508 L HN 0.467 nan 8.230 nan 0.000 0.447 509 Q N 0.127 119.867 119.800 -0.100 0.000 2.475 509 Q HA -0.190 4.150 4.340 0.000 0.000 0.280 509 Q C -0.434 175.466 176.000 -0.167 0.000 1.234 509 Q CA 0.437 56.173 55.803 -0.111 0.000 0.873 509 Q CB -1.748 26.936 28.738 -0.090 0.000 1.256 509 Q HN 0.472 nan 8.270 nan 0.000 0.475 510 L N 1.407 122.490 121.223 -0.233 0.000 2.325 510 L HA 0.491 4.831 4.340 0.000 0.000 0.279 510 L C -1.679 175.060 176.870 -0.219 0.000 1.054 510 L CA -2.131 52.465 54.840 -0.407 0.000 0.804 510 L CB 0.599 42.206 42.059 -0.753 0.000 1.200 510 L HN -0.106 nan 8.230 nan 0.000 0.436 511 P HA 0.039 nan 4.420 nan 0.000 0.271 511 P C -0.113 177.245 177.300 0.096 0.000 1.216 511 P CA -0.340 62.766 63.100 0.011 0.000 0.771 511 P CB 1.043 32.774 31.700 0.053 0.000 0.864 512 K N 3.604 124.025 120.400 0.036 0.000 2.211 512 K HA -0.190 4.130 4.320 0.000 0.000 0.204 512 K C 2.135 178.753 176.600 0.030 0.000 1.047 512 K CA 1.228 57.532 56.287 0.029 0.000 0.935 512 K CB -0.036 32.463 32.500 -0.002 0.000 0.728 512 K HN 0.389 nan 8.250 nan 0.000 0.452 513 R N 0.641 121.157 120.500 0.027 0.000 2.139 513 R HA -0.157 4.183 4.340 0.000 0.000 0.243 513 R C 0.829 177.111 176.300 -0.029 0.000 1.145 513 R CA 1.986 58.083 56.100 -0.005 0.000 0.976 513 R CB -0.464 29.824 30.300 -0.020 0.000 0.866 513 R HN 0.342 nan 8.270 nan 0.000 0.449 514 N N -1.380 117.313 118.700 -0.011 0.000 2.110 514 N HA 0.042 4.782 4.740 0.000 0.000 0.230 514 N C -1.084 174.230 175.510 -0.326 0.000 1.353 514 N CA -0.466 52.487 53.050 -0.162 0.000 0.807 514 N CB 0.026 38.371 38.487 -0.237 0.000 1.244 514 N HN 0.078 nan 8.380 nan 0.000 0.504 515 F N 1.533 121.430 119.950 -0.088 0.000 2.458 515 F HA 0.536 5.063 4.527 0.000 0.000 0.336 515 F C 0.336 176.066 175.800 -0.116 0.000 1.114 515 F CA -0.553 57.385 58.000 -0.103 0.000 0.987 515 F CB 1.792 40.733 39.000 -0.099 0.000 1.130 515 F HN -0.368 nan 8.300 nan 0.000 0.458 516 K N 2.879 123.267 120.400 -0.021 0.000 2.345 516 K HA 0.494 4.814 4.320 0.000 0.000 0.255 516 K C -1.372 175.177 176.600 -0.085 0.000 0.934 516 K CA -0.545 55.697 56.287 -0.074 0.000 0.801 516 K CB 2.138 34.542 32.500 -0.160 0.000 1.137 516 K HN 0.552 nan 8.250 nan 0.000 0.424 517 C N 3.719 122.970 119.300 -0.081 0.000 2.307 517 C HA 0.528 4.988 4.460 0.000 0.000 0.340 517 C C 0.266 175.192 174.990 -0.107 0.000 1.275 517 C CA -0.815 58.147 59.018 -0.093 0.000 1.811 517 C CB -0.259 27.428 27.740 -0.089 0.000 2.372 517 C HN 0.614 nan 8.230 nan 0.000 0.531 518 M N 2.438 121.968 119.600 -0.116 0.000 2.644 518 M HA 0.529 5.009 4.480 0.000 0.000 0.316 518 M C 0.407 176.684 176.300 -0.038 0.000 1.200 518 M CA -0.396 54.844 55.300 -0.099 0.000 0.944 518 M CB 1.364 33.868 32.600 -0.161 0.000 1.691 518 M HN 0.750 nan 8.290 nan 0.000 0.471 519 A N 1.968 124.786 122.820 -0.003 0.000 2.386 519 A HA 0.342 4.662 4.320 0.000 0.000 0.246 519 A C 0.015 177.637 177.584 0.065 0.000 1.089 519 A CA -0.154 51.900 52.037 0.029 0.000 0.790 519 A CB -0.100 18.916 19.000 0.028 0.000 1.042 519 A HN 0.812 nan 8.150 nan 0.000 0.497 520 N N 0.881 119.635 118.700 0.089 0.000 2.569 520 N HA 0.457 5.197 4.740 0.000 0.000 0.254 520 N C -2.879 172.696 175.510 0.109 0.000 1.004 520 N CA -1.914 51.236 53.050 0.167 0.000 0.904 520 N CB 1.821 40.439 38.487 0.219 0.000 1.165 520 N HN 0.336 nan 8.380 nan 0.000 0.513 521 P HA 0.381 nan 4.420 nan 0.000 0.280 521 P C -1.084 176.281 177.300 0.109 0.000 1.272 521 P CA -0.392 62.798 63.100 0.149 0.000 0.819 521 P CB 1.220 33.004 31.700 0.139 0.000 1.122 522 S N -1.306 114.463 115.700 0.115 0.000 2.579 522 S HA 0.669 5.139 4.470 0.000 0.000 0.272 522 S C -0.921 173.790 174.600 0.185 0.000 1.141 522 S CA -0.695 57.612 58.200 0.178 0.000 0.843 522 S CB 1.074 64.405 63.200 0.217 0.000 1.122 522 S HN 0.321 nan 8.310 nan 0.000 0.468 523 S N 1.177 117.010 115.700 0.221 0.000 2.521 523 S HA 0.935 5.405 4.470 0.000 0.000 0.295 523 S C -1.254 173.441 174.600 0.159 0.000 1.098 523 S CA -0.732 57.517 58.200 0.082 0.000 0.999 523 S CB 0.577 63.865 63.200 0.148 0.000 1.034 523 S HN 0.829 nan 8.310 nan 0.000 0.483 524 F N -0.365 119.593 119.950 0.013 0.000 2.741 524 F HA 0.585 5.112 4.527 0.000 0.000 0.311 524 F C -1.030 174.702 175.800 -0.113 0.000 1.149 524 F CA -1.225 56.725 58.000 -0.084 0.000 0.930 524 F CB 0.987 39.935 39.000 -0.087 0.000 1.312 524 F HN 0.317 nan 8.300 nan 0.000 0.450 525 Q N 1.520 121.313 119.800 -0.012 0.000 2.256 525 Q HA 0.676 5.016 4.340 0.000 0.000 0.257 525 Q C -1.196 174.841 176.000 0.061 0.000 0.936 525 Q CA -0.794 54.974 55.803 -0.059 0.000 0.903 525 Q CB 2.753 31.364 28.738 -0.212 0.000 1.263 525 Q HN 0.627 nan 8.270 nan 0.000 0.440 526 I N 3.658 124.274 120.570 0.078 0.000 2.354 526 I HA 0.180 4.350 4.170 0.000 0.000 0.286 526 I C 0.010 176.009 176.117 -0.196 0.000 1.007 526 I CA -0.455 60.830 61.300 -0.025 0.000 1.167 526 I CB 0.833 38.837 38.000 0.007 0.000 1.320 526 I HN 0.723 nan 8.210 nan 0.000 0.458 527 N N 4.307 122.779 118.700 -0.379 0.000 1.188 527 N HA -0.304 4.436 4.740 0.000 0.000 0.128 527 N C 1.353 176.069 175.510 -1.323 0.000 0.759 527 N CA 1.950 54.383 53.050 -1.028 0.000 0.905 527 N CB -0.477 37.531 38.487 -0.799 0.000 1.156 527 N HN 0.789 nan 8.380 nan 0.000 0.553 528 E N 1.680 121.097 120.200 -1.305 0.000 2.371 528 E HA 0.017 4.367 4.350 0.000 0.000 0.194 528 E C 0.535 176.868 176.600 -0.445 0.000 1.012 528 E CA 0.474 56.413 56.400 -0.767 0.000 0.860 528 E CB -0.237 29.078 29.700 -0.643 0.000 0.811 528 E HN 0.685 nan 8.360 nan 0.000 0.502 529 I N 2.238 122.646 120.570 -0.270 0.000 2.505 529 I HA 0.030 4.200 4.170 0.000 0.000 0.287 529 I C -0.119 176.087 176.117 0.147 0.000 1.104 529 I CA -0.368 60.903 61.300 -0.048 0.000 1.387 529 I CB -0.036 37.941 38.000 -0.038 0.000 1.404 529 I HN -0.093 nan 8.210 nan 0.000 0.528 530 Y N 6.165 126.435 120.300 -0.049 0.000 2.393 530 Y HA 0.272 4.822 4.550 0.000 0.000 0.338 530 Y C -0.037 175.769 175.900 -0.158 0.000 1.029 530 Y CA -0.343 57.742 58.100 -0.025 0.000 1.239 530 Y CB 0.470 38.925 38.460 -0.009 0.000 1.170 530 Y HN 0.360 nan 8.280 nan 0.000 0.515 531 F N 1.607 121.399 119.950 -0.263 0.000 2.421 531 F HA 0.563 5.090 4.527 0.000 0.000 0.337 531 F C 0.660 176.235 175.800 -0.374 0.000 1.105 531 F CA -0.960 56.805 58.000 -0.392 0.000 1.049 531 F CB 1.793 40.297 39.000 -0.827 0.000 1.139 531 F HN 0.465 nan 8.300 nan 0.000 0.479 532 G N 2.249 111.024 108.800 -0.042 0.000 2.574 532 G HA2 0.517 4.477 3.960 0.000 0.000 0.306 532 G HA3 0.517 4.477 3.960 0.000 0.000 0.306 532 G C -1.725 173.112 174.900 -0.105 0.000 1.334 532 G CA -0.441 44.622 45.100 -0.062 0.000 0.954 532 G HN 0.757 nan 8.290 nan 0.000 0.500 533 C N 1.362 120.588 119.300 -0.123 0.000 2.345 533 C HA 0.862 5.322 4.460 0.000 0.000 0.323 533 C C 0.372 175.391 174.990 0.049 0.000 1.276 533 C CA -0.654 58.446 59.018 0.137 0.000 1.543 533 C CB 0.867 28.830 27.740 0.371 0.000 2.211 533 C HN 0.711 nan 8.230 nan 0.000 0.493 534 S N 1.857 117.650 115.700 0.155 0.000 2.548 534 S HA 0.479 4.949 4.470 0.000 0.000 0.276 534 S C -0.683 174.066 174.600 0.248 0.000 1.129 534 S CA -0.312 58.012 58.200 0.207 0.000 0.931 534 S CB 0.930 64.226 63.200 0.160 0.000 1.068 534 S HN 0.752 nan 8.310 nan 0.000 0.480 535 N N 3.129 121.990 118.700 0.267 0.000 2.535 535 N HA 0.342 5.083 4.740 0.000 0.000 0.294 535 N C -1.294 174.220 175.510 0.007 0.000 1.408 535 N CA -0.015 53.140 53.050 0.175 0.000 0.927 535 N CB 0.546 39.235 38.487 0.336 0.000 1.276 535 N HN 0.382 nan 8.380 nan 0.000 0.505 536 V N -0.186 119.653 119.914 -0.125 0.000 2.680 536 V HA 0.315 4.435 4.120 0.000 0.000 0.309 536 V C 0.064 176.149 176.094 -0.015 0.000 1.052 536 V CA -1.077 61.072 62.300 -0.253 0.000 0.908 536 V CB 2.037 33.379 31.823 -0.802 0.000 1.001 536 V HN 0.051 nan 8.190 nan 0.000 0.431 537 D N 2.475 122.899 120.400 0.041 0.000 2.608 537 D HA 0.120 4.760 4.640 0.000 0.000 0.224 537 D C 1.349 177.780 176.300 0.218 0.000 1.123 537 D CA 0.172 54.254 54.000 0.137 0.000 1.030 537 D CB 0.663 41.515 40.800 0.086 0.000 1.093 537 D HN 0.657 nan 8.370 nan 0.000 0.497 538 T N 1.174 115.851 114.554 0.205 0.000 2.720 538 T HA -0.174 4.176 4.350 0.000 0.000 0.268 538 T C 1.636 176.240 174.700 -0.161 0.000 1.037 538 T CA 0.953 63.025 62.100 -0.046 0.000 1.144 538 T CB -0.249 68.498 68.868 -0.202 0.000 0.864 538 T HN 0.350 nan 8.240 nan 0.000 0.444 539 F N 1.432 121.431 119.950 0.081 0.000 2.216 539 F HA 0.023 4.550 4.527 0.000 0.000 0.300 539 F C 2.346 178.177 175.800 0.052 0.000 1.085 539 F CA 0.901 58.950 58.000 0.082 0.000 1.326 539 F CB -0.256 38.865 39.000 0.202 0.000 1.027 539 F HN 0.035 nan 8.300 nan 0.000 0.497 540 K N 0.295 120.821 120.400 0.209 0.000 2.116 540 K HA -0.076 4.244 4.320 0.000 0.000 0.203 540 K C 1.384 178.022 176.600 0.064 0.000 1.052 540 K CA 1.528 57.890 56.287 0.124 0.000 0.952 540 K CB -0.250 32.312 32.500 0.105 0.000 0.729 540 K HN -0.006 nan 8.250 nan 0.000 0.446 541 D N 0.096 120.520 120.400 0.040 0.000 2.271 541 D HA -0.022 4.618 4.640 0.000 0.000 0.206 541 D C 0.092 176.338 176.300 -0.089 0.000 0.967 541 D CA 0.252 54.257 54.000 0.008 0.000 0.867 541 D CB 0.074 40.930 40.800 0.094 0.000 0.960 541 D HN 0.164 nan 8.370 nan 0.000 0.509 542 L N 1.663 122.774 121.223 -0.186 0.000 2.485 542 L HA 0.077 4.417 4.340 0.000 0.000 0.279 542 L C -0.274 176.511 176.870 -0.140 0.000 1.124 542 L CA 0.033 54.692 54.840 -0.302 0.000 0.888 542 L CB 0.044 41.789 42.059 -0.524 0.000 1.217 542 L HN -0.342 nan 8.230 nan 0.000 0.464 543 K N 5.045 125.407 120.400 -0.062 0.000 2.292 543 K HA 0.285 4.605 4.320 0.000 0.000 0.270 543 K C -0.662 175.984 176.600 0.077 0.000 1.062 543 K CA -0.317 55.986 56.287 0.026 0.000 0.916 543 K CB 0.926 33.450 32.500 0.039 0.000 1.166 543 K HN 0.543 nan 8.250 nan 0.000 0.458 544 E N 1.469 121.720 120.200 0.086 0.000 2.331 544 E HA 0.139 4.489 4.350 0.000 0.000 0.272 544 E C -0.540 176.138 176.600 0.130 0.000 1.036 544 E CA -0.564 55.916 56.400 0.133 0.000 0.864 544 E CB 1.383 31.166 29.700 0.138 0.000 1.035 544 E HN 0.143 nan 8.360 nan 0.000 0.408 545 V N 4.917 124.917 119.914 0.143 0.000 2.383 545 V HA 0.296 4.416 4.120 0.000 0.000 0.275 545 V C -0.025 176.093 176.094 0.041 0.000 1.036 545 V CA -0.218 62.147 62.300 0.108 0.000 0.889 545 V CB 0.452 32.358 31.823 0.138 0.000 0.985 545 V HN 0.514 nan 8.190 nan 0.000 0.459 546 I N 5.257 125.837 120.570 0.016 0.000 2.509 546 I HA 0.548 4.718 4.170 0.000 0.000 0.293 546 I C -0.203 175.888 176.117 -0.044 0.000 1.020 546 I CA -0.656 60.628 61.300 -0.027 0.000 1.088 546 I CB 2.145 40.147 38.000 0.003 0.000 1.267 546 I HN 0.454 nan 8.210 nan 0.000 0.430 547 K N 3.251 123.603 120.400 -0.080 0.000 2.371 547 K HA 0.814 5.134 4.320 0.000 0.000 0.251 547 K C -0.648 175.916 176.600 -0.060 0.000 0.934 547 K CA -0.733 55.515 56.287 -0.065 0.000 0.798 547 K CB 2.339 34.792 32.500 -0.078 0.000 1.204 547 K HN 0.896 nan 8.250 nan 0.000 0.427 548 G N 0.394 109.168 108.800 -0.044 0.000 2.906 548 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 548 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 548 G C 0.491 175.373 174.900 -0.031 0.000 1.170 548 G CA -0.489 44.588 45.100 -0.038 0.000 0.775 548 G HN 0.730 nan 8.290 nan 0.000 0.630 549 G N -0.032 108.752 108.800 -0.027 0.000 2.422 549 G HA2 0.022 3.982 3.960 0.000 0.000 0.218 549 G HA3 0.022 3.982 3.960 0.000 0.000 0.218 549 G C 1.764 176.650 174.900 -0.023 0.000 1.146 549 G CA 2.484 47.569 45.100 -0.025 0.000 0.769 549 G HN 1.118 nan 8.290 nan 0.000 0.547 550 T N 0.782 115.324 114.554 -0.019 0.000 2.770 550 T HA -0.065 4.285 4.350 0.000 0.000 0.263 550 T C 2.707 177.400 174.700 -0.012 0.000 1.039 550 T CA 1.671 63.763 62.100 -0.013 0.000 1.142 550 T CB -0.440 68.424 68.868 -0.007 0.000 0.868 550 T HN 0.280 nan 8.240 nan 0.000 0.435 551 T N 2.455 116.999 114.554 -0.016 0.000 2.684 551 T HA -0.143 4.207 4.350 0.000 0.000 0.267 551 T C 2.464 177.157 174.700 -0.012 0.000 1.036 551 T CA 1.751 63.842 62.100 -0.014 0.000 1.148 551 T CB -0.562 68.291 68.868 -0.026 0.000 0.863 551 T HN 0.592 nan 8.240 nan 0.000 0.436 552 S N 2.086 117.774 115.700 -0.020 0.000 2.419 552 S HA -0.109 4.361 4.470 0.000 0.000 0.233 552 S C 2.207 176.784 174.600 -0.040 0.000 1.016 552 S CA 1.310 59.495 58.200 -0.025 0.000 0.974 552 S CB -0.651 62.532 63.200 -0.028 0.000 0.786 552 S HN 0.612 nan 8.310 nan 0.000 0.492 553 S N 1.060 116.736 115.700 -0.040 0.000 2.522 553 S HA 0.163 4.633 4.470 0.000 0.000 0.227 553 S C 0.916 175.476 174.600 -0.066 0.000 0.986 553 S CA -0.520 57.644 58.200 -0.060 0.000 0.929 553 S CB -0.397 62.777 63.200 -0.043 0.000 0.769 553 S HN 0.449 nan 8.310 nan 0.000 0.529 554 R N 0.102 120.588 120.500 -0.023 0.000 2.707 554 R HA 0.270 4.610 4.340 0.000 0.000 0.270 554 R C -0.762 175.545 176.300 0.012 0.000 1.083 554 R CA -0.333 55.783 56.100 0.027 0.000 1.182 554 R CB 0.228 30.560 30.300 0.054 0.000 1.084 554 R HN 0.360 nan 8.270 nan 0.000 0.528 555 Y N 0.932 121.214 120.300 -0.029 0.000 2.377 555 Y HA -0.019 4.531 4.550 0.000 0.000 0.330 555 Y C 1.808 177.687 175.900 -0.034 0.000 1.108 555 Y CA 0.171 58.246 58.100 -0.041 0.000 1.308 555 Y CB 0.701 39.122 38.460 -0.065 0.000 1.216 555 Y HN 0.576 nan 8.280 nan 0.000 0.518 556 R N 2.186 122.751 120.500 0.108 0.000 2.117 556 R HA -0.199 4.141 4.340 0.000 0.000 0.243 556 R C 1.323 177.679 176.300 0.093 0.000 1.143 556 R CA 1.784 57.933 56.100 0.082 0.000 0.968 556 R CB -0.267 30.067 30.300 0.056 0.000 0.863 556 R HN 0.835 nan 8.270 nan 0.000 0.444 557 L N 0.197 121.447 121.223 0.045 0.000 2.141 557 L HA -0.142 4.198 4.340 0.000 0.000 0.209 557 L C 1.787 178.685 176.870 0.048 0.000 1.094 557 L CA 0.945 55.763 54.840 -0.038 0.000 0.763 557 L CB -0.392 41.368 42.059 -0.498 0.000 0.908 557 L HN 0.185 nan 8.230 nan 0.000 0.437 558 D N 0.168 120.586 120.400 0.029 0.000 2.097 558 D HA -0.116 4.524 4.640 0.000 0.000 0.197 558 D C 2.366 178.706 176.300 0.066 0.000 0.984 558 D CA 1.039 55.058 54.000 0.032 0.000 0.826 558 D CB -0.098 40.712 40.800 0.017 0.000 0.973 558 D HN 0.191 nan 8.370 nan 0.000 0.460 559 R N 0.446 120.990 120.500 0.074 0.000 2.083 559 R HA -0.073 4.267 4.340 0.000 0.000 0.237 559 R C 2.378 178.732 176.300 0.090 0.000 1.137 559 R CA 0.800 56.931 56.100 0.052 0.000 0.951 559 R CB -0.614 29.729 30.300 0.071 0.000 0.851 559 R HN 0.115 nan 8.270 nan 0.000 0.434 560 V N 0.841 120.834 119.914 0.132 0.000 2.427 560 V HA -0.213 3.907 4.120 0.000 0.000 0.248 560 V C 2.196 178.313 176.094 0.039 0.000 1.051 560 V CA 1.893 64.237 62.300 0.072 0.000 1.048 560 V CB -0.304 31.494 31.823 -0.042 0.000 0.666 560 V HN 0.310 nan 8.190 nan 0.000 0.456 561 S N -0.339 115.472 115.700 0.184 0.000 2.382 561 S HA -0.220 4.250 4.470 0.000 0.000 0.228 561 S C 1.880 176.587 174.600 0.178 0.000 1.027 561 S CA 1.510 59.849 58.200 0.232 0.000 0.991 561 S CB -0.267 63.118 63.200 0.308 0.000 0.823 561 S HN 0.701 nan 8.310 nan 0.000 0.469 562 E N 0.271 120.554 120.200 0.138 0.000 2.106 562 E HA -0.138 4.212 4.350 0.000 0.000 0.192 562 E C 1.969 178.681 176.600 0.186 0.000 0.984 562 E CA 0.844 57.358 56.400 0.190 0.000 0.806 562 E CB -0.170 29.610 29.700 0.132 0.000 0.750 562 E HN 0.519 nan 8.360 nan 0.000 0.458 563 H N 0.511 119.653 119.070 0.120 0.000 2.352 563 H HA -0.104 4.452 4.556 0.000 0.000 0.299 563 H C 2.258 177.620 175.328 0.057 0.000 1.097 563 H CA 1.166 57.277 56.048 0.105 0.000 1.311 563 H CB -0.123 29.674 29.762 0.060 0.000 1.377 563 H HN 0.185 nan 8.280 nan 0.000 0.504 564 I N 0.472 121.130 120.570 0.148 0.000 2.179 564 I HA -0.269 3.901 4.170 0.000 0.000 0.242 564 I C 2.515 178.719 176.117 0.144 0.000 1.088 564 I CA 0.835 62.194 61.300 0.097 0.000 1.357 564 I CB -0.279 37.785 38.000 0.107 0.000 1.051 564 I HN 0.103 nan 8.210 nan 0.000 0.409 565 L N -0.061 121.324 121.223 0.271 0.000 2.042 565 L HA -0.263 4.077 4.340 0.000 0.000 0.210 565 L C 2.645 179.624 176.870 0.183 0.000 1.076 565 L CA 1.565 56.627 54.840 0.371 0.000 0.749 565 L CB -0.695 41.638 42.059 0.457 0.000 0.893 565 L HN 0.317 nan 8.230 nan 0.000 0.432 566 Q N -0.642 119.223 119.800 0.108 0.000 2.124 566 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 566 Q C 2.218 178.163 176.000 -0.091 0.000 0.977 566 Q CA 1.147 56.896 55.803 -0.091 0.000 0.850 566 Q CB -0.000 28.643 28.738 -0.158 0.000 0.901 566 Q HN 0.444 nan 8.270 nan 0.000 0.429 567 Q N 0.144 119.906 119.800 -0.063 0.000 2.435 567 Q HA 0.011 4.351 4.340 0.000 0.000 0.207 567 Q C 0.013 175.981 176.000 -0.053 0.000 0.956 567 Q CA 0.404 56.174 55.803 -0.056 0.000 0.917 567 Q CB 0.253 29.005 28.738 0.024 0.000 0.997 567 Q HN 0.331 nan 8.270 nan 0.000 0.497 568 R N 0.869 121.092 120.500 -0.461 0.000 3.627 568 R HA -0.204 4.136 4.340 0.000 0.000 0.281 568 R C -0.150 175.472 176.300 -1.129 0.000 1.140 568 R CA 0.941 56.296 56.100 -1.241 0.000 0.761 568 R CB -1.921 28.036 30.300 -0.571 0.000 1.181 568 R HN 0.386 nan 8.270 nan 0.000 0.472 569 R N -2.115 117.964 120.500 -0.701 0.000 2.604 569 R HA 0.226 4.566 4.340 0.000 0.000 0.270 569 R C -0.380 175.906 176.300 -0.024 0.000 1.052 569 R CA -0.997 54.960 56.100 -0.238 0.000 0.902 569 R CB 0.535 30.837 30.300 0.004 0.000 1.233 569 R HN -0.091 nan 8.270 nan 0.000 0.455 570 Y N 0.291 120.845 120.300 0.423 0.000 2.439 570 Y HA 0.020 4.570 4.550 0.000 0.000 0.292 570 Y C 0.337 176.426 175.900 0.314 0.000 1.130 570 Y CA 0.934 59.287 58.100 0.422 0.000 1.254 570 Y CB 0.220 38.966 38.460 0.477 0.000 1.000 570 Y HN 0.575 nan 8.280 nan 0.000 0.554 571 Y N 2.039 122.516 120.300 0.294 0.000 2.628 571 Y HA 0.359 4.909 4.550 0.000 0.000 0.354 571 Y C -2.226 173.764 175.900 0.150 0.000 1.061 571 Y CA -2.918 55.258 58.100 0.126 0.000 1.251 571 Y CB 1.210 39.683 38.460 0.020 0.000 1.098 571 Y HN -0.140 nan 8.280 nan 0.000 0.626 572 P HA 0.052 nan 4.420 nan 0.000 0.245 572 P C 0.085 177.491 177.300 0.176 0.000 1.206 572 P CA 0.594 63.753 63.100 0.098 0.000 0.781 572 P CB 0.551 32.337 31.700 0.143 0.000 0.994 573 I N 0.634 121.107 120.570 -0.162 0.000 2.618 573 I HA 0.124 4.294 4.170 0.000 0.000 0.284 573 I C 0.163 176.420 176.117 0.234 0.000 1.146 573 I CA 0.155 61.441 61.300 -0.024 0.000 1.425 573 I CB -0.246 37.503 38.000 -0.418 0.000 1.383 573 I HN -0.140 nan 8.210 nan 0.000 0.562 574 F N 8.578 128.599 119.950 0.117 0.000 2.604 574 F HA 0.516 5.043 4.527 0.000 0.000 0.316 574 F C -2.653 173.197 175.800 0.082 0.000 1.136 574 F CA -2.270 55.802 58.000 0.121 0.000 0.989 574 F CB 1.611 40.673 39.000 0.103 0.000 1.258 574 F HN 0.204 nan 8.300 nan 0.000 0.451 575 P HA 0.239 nan 4.420 nan 0.000 0.267 575 P C -0.112 177.062 177.300 -0.209 0.000 1.200 575 P CA 0.031 62.513 63.100 -1.029 0.000 0.772 575 P CB 0.624 31.944 31.700 -0.635 0.000 0.855 576 G N 1.310 110.129 108.800 0.032 0.000 2.606 576 G HA2 0.358 4.319 3.960 0.000 0.000 0.252 576 G HA3 0.358 4.319 3.960 0.000 0.000 0.252 576 G C -0.000 174.992 174.900 0.154 0.000 1.206 576 G CA -0.326 44.941 45.100 0.278 0.000 0.861 576 G HN 0.603 nan 8.290 nan 0.000 0.561 577 S N -0.569 115.258 115.700 0.211 0.000 2.593 577 S HA 0.505 4.975 4.470 0.000 0.000 0.269 577 S C -0.044 174.587 174.600 0.051 0.000 1.334 577 S CA -0.464 57.797 58.200 0.101 0.000 1.015 577 S CB 0.999 64.265 63.200 0.109 0.000 0.912 577 S HN 0.435 nan 8.310 nan 0.000 0.541 578 I N 1.134 121.714 120.570 0.016 0.000 2.545 578 I HA 0.409 4.579 4.170 0.000 0.000 0.292 578 I C -0.076 175.996 176.117 -0.075 0.000 1.040 578 I CA -0.763 60.532 61.300 -0.007 0.000 1.068 578 I CB 2.047 40.065 38.000 0.030 0.000 1.251 578 I HN 0.626 nan 8.210 nan 0.000 0.424 579 R N 3.627 124.027 120.500 -0.167 0.000 2.246 579 R HA 0.454 4.794 4.340 0.000 0.000 0.332 579 R C -0.412 175.741 176.300 -0.244 0.000 0.974 579 R CA -0.344 55.652 56.100 -0.173 0.000 0.837 579 R CB 1.965 32.176 30.300 -0.148 0.000 1.145 579 R HN 0.536 nan 8.270 nan 0.000 0.467 607 I N 1.736 122.128 120.570 -0.298 0.000 3.878 607 I HA 0.243 4.413 4.170 0.000 0.000 0.273 607 I C 0.073 176.122 176.117 -0.113 0.000 1.165 607 I CA 0.661 61.890 61.300 -0.117 0.000 1.360 607 I CB 0.786 38.716 38.000 -0.116 0.000 1.539 607 I HN 0.599 nan 8.210 nan 0.000 0.447 608 S N -0.602 114.918 115.700 -0.300 0.000 2.683 608 S HA 0.848 5.318 4.470 0.000 0.000 0.269 608 S C -0.572 173.940 174.600 -0.147 0.000 1.165 608 S CA -0.166 57.961 58.200 -0.121 0.000 0.840 608 S CB 1.817 64.981 63.200 -0.060 0.000 1.169 608 S HN 0.439 nan 8.310 nan 0.000 0.490 609 G N -1.002 107.779 108.800 -0.032 0.000 2.322 609 G HA2 0.688 4.648 3.960 0.000 0.000 0.295 609 G HA3 0.688 4.648 3.960 0.000 0.000 0.295 609 G C 0.500 175.371 174.900 -0.048 0.000 1.369 609 G CA 0.085 45.172 45.100 -0.021 0.000 0.821 609 G HN 1.528 nan 8.290 nan 0.000 0.536 610 A N -0.497 122.267 122.820 -0.092 0.000 1.986 610 A HA 0.147 4.467 4.320 0.000 0.000 0.220 610 A C 1.106 178.618 177.584 -0.120 0.000 1.171 610 A CA 2.130 54.016 52.037 -0.253 0.000 0.640 610 A CB -0.725 18.022 19.000 -0.421 0.000 0.811 610 A HN 1.420 nan 8.150 nan 0.000 0.451 611 D N -1.166 119.231 120.400 -0.005 0.000 2.737 611 D HA -0.141 4.499 4.640 0.000 0.000 0.238 611 D C -0.506 175.843 176.300 0.081 0.000 1.157 611 D CA 0.789 54.816 54.000 0.045 0.000 0.694 611 D CB -1.718 39.099 40.800 0.029 0.000 1.021 611 D HN 0.520 nan 8.370 nan 0.000 0.420 612 L N 0.509 121.807 121.223 0.125 0.000 2.380 612 L HA 0.172 4.513 4.340 0.000 0.000 0.273 612 L C 1.066 178.054 176.870 0.197 0.000 1.138 612 L CA -0.047 54.922 54.840 0.215 0.000 0.832 612 L CB 0.570 42.811 42.059 0.303 0.000 1.124 612 L HN -0.073 nan 8.230 nan 0.000 0.454 613 D N 2.644 123.163 120.400 0.197 0.000 2.485 613 D HA 0.159 4.799 4.640 0.000 0.000 0.221 613 D C 0.791 177.226 176.300 0.225 0.000 1.112 613 D CA -0.381 53.739 54.000 0.201 0.000 0.911 613 D CB 1.433 42.351 40.800 0.196 0.000 1.019 613 D HN 0.225 nan 8.370 nan 0.000 0.516 614 V N 2.801 122.824 119.914 0.182 0.000 2.407 614 V HA -0.198 3.922 4.120 0.000 0.000 0.248 614 V C 2.344 178.462 176.094 0.040 0.000 1.055 614 V CA 1.500 63.870 62.300 0.118 0.000 1.049 614 V CB -0.439 31.438 31.823 0.090 0.000 0.662 614 V HN 0.488 nan 8.190 nan 0.000 0.455 615 S N -1.352 114.361 115.700 0.022 0.000 2.440 615 S HA -0.158 4.312 4.470 0.000 0.000 0.238 615 S C 1.271 175.660 174.600 -0.352 0.000 1.010 615 S CA 1.424 59.522 58.200 -0.170 0.000 0.972 615 S CB -0.308 62.757 63.200 -0.224 0.000 0.774 615 S HN 0.737 nan 8.310 nan 0.000 0.501 616 Y N 0.048 120.366 120.300 0.030 0.000 2.660 616 Y HA 0.414 4.964 4.550 0.000 0.000 0.254 616 Y C 1.258 177.170 175.900 0.021 0.000 1.176 616 Y CA -0.438 57.676 58.100 0.024 0.000 1.195 616 Y CB -0.132 38.347 38.460 0.032 0.000 1.190 616 Y HN 0.100 nan 8.280 nan 0.000 0.535 617 L N -0.585 120.709 121.223 0.119 0.000 2.187 617 L HA -0.190 4.150 4.340 0.000 0.000 0.213 617 L C 2.508 179.435 176.870 0.095 0.000 1.100 617 L CA 1.357 56.268 54.840 0.118 0.000 0.765 617 L CB -0.710 41.407 42.059 0.097 0.000 0.904 617 L HN 0.526 nan 8.230 nan 0.000 0.437 618 G N 0.749 109.582 108.800 0.055 0.000 2.547 618 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 618 G HA3 -0.297 3.663 3.960 0.000 0.000 0.221 618 G C 1.497 176.452 174.900 0.092 0.000 1.140 618 G CA 0.923 46.051 45.100 0.047 0.000 0.760 618 G HN 0.374 nan 8.290 nan 0.000 0.583 619 L N 1.195 122.489 121.223 0.119 0.000 2.465 619 L HA 0.049 4.389 4.340 0.000 0.000 0.224 619 L C 2.771 179.732 176.870 0.152 0.000 1.145 619 L CA 1.302 56.218 54.840 0.126 0.000 0.834 619 L CB -0.365 41.761 42.059 0.111 0.000 0.944 619 L HN 0.418 nan 8.230 nan 0.000 0.451 620 T N -4.245 110.408 114.554 0.166 0.000 3.086 620 T HA 0.128 4.478 4.350 0.000 0.000 0.250 620 T C 0.609 175.529 174.700 0.366 0.000 1.074 620 T CA -0.319 61.959 62.100 0.298 0.000 0.988 620 T CB -0.042 69.003 68.868 0.296 0.000 0.988 620 T HN 0.251 nan 8.240 nan 0.000 0.530 621 E N 0.895 121.237 120.200 0.238 0.000 2.349 621 E HA 0.333 4.683 4.350 0.000 0.000 0.262 621 E C -0.672 176.132 176.600 0.341 0.000 1.088 621 E CA -0.914 55.583 56.400 0.161 0.000 0.899 621 E CB 0.461 30.193 29.700 0.053 0.000 1.044 621 E HN 0.190 nan 8.360 nan 0.000 0.420 622 F N 1.401 121.360 119.950 0.015 0.000 2.571 622 F HA -0.008 4.519 4.527 0.000 0.000 0.384 622 F C 0.481 176.369 175.800 0.146 0.000 1.058 622 F CA -0.564 57.489 58.000 0.088 0.000 1.200 622 F CB -0.121 38.900 39.000 0.035 0.000 1.077 622 F HN 0.075 nan 8.300 nan 0.000 0.558 623 V N 3.864 124.017 119.914 0.398 0.000 2.529 623 V HA 0.297 4.417 4.120 0.000 0.000 0.292 623 V C 1.070 177.355 176.094 0.318 0.000 1.028 623 V CA 1.006 63.492 62.300 0.310 0.000 1.074 623 V CB 0.444 32.446 31.823 0.297 0.000 0.958 623 V HN 1.065 nan 8.190 nan 0.000 0.481 624 G N 4.083 112.995 108.800 0.187 0.000 2.189 624 G HA2 -0.105 3.855 3.960 0.000 0.000 0.267 624 G HA3 -0.105 3.855 3.960 0.000 0.000 0.267 624 G C 1.170 175.894 174.900 -0.292 0.000 0.975 624 G CA 0.537 45.658 45.100 0.036 0.000 0.644 624 G HN 2.294 nan 8.290 nan 0.000 0.537 625 G N -1.808 106.939 108.800 -0.089 0.000 2.168 625 G HA2 -0.200 3.760 3.960 0.000 0.000 0.263 625 G HA3 -0.200 3.760 3.960 0.000 0.000 0.263 625 G C 0.290 175.145 174.900 -0.075 0.000 0.977 625 G CA 0.646 45.674 45.100 -0.121 0.000 0.659 625 G HN 1.220 nan 8.290 nan 0.000 0.533 626 F N 1.426 121.487 119.950 0.186 0.000 2.396 626 F HA 0.650 5.177 4.527 0.000 0.000 0.343 626 F C 1.066 176.949 175.800 0.137 0.000 1.104 626 F CA -0.471 57.599 58.000 0.116 0.000 1.161 626 F CB 1.688 40.712 39.000 0.041 0.000 1.146 626 F HN 0.053 nan 8.300 nan 0.000 0.522 627 S N 4.738 120.626 115.700 0.313 0.000 2.564 627 S HA 0.330 4.800 4.470 0.000 0.000 0.278 627 S C -2.365 172.241 174.600 0.010 0.000 1.333 627 S CA -1.350 56.932 58.200 0.137 0.000 1.048 627 S CB 0.311 63.625 63.200 0.189 0.000 0.900 627 S HN 0.300 nan 8.310 nan 0.000 0.505 628 P HA 0.230 nan 4.420 nan 0.000 0.274 628 P C -0.044 177.251 177.300 -0.008 0.000 1.231 628 P CA -0.314 62.782 63.100 -0.006 0.000 0.790 628 P CB 0.539 32.220 31.700 -0.032 0.000 0.951 629 D N 0.721 121.124 120.400 0.006 0.000 2.117 629 D HA 0.012 4.652 4.640 0.000 0.000 0.198 629 D C 0.770 177.021 176.300 -0.081 0.000 0.982 629 D CA 1.564 55.561 54.000 -0.006 0.000 0.828 629 D CB 0.200 41.017 40.800 0.029 0.000 0.967 629 D HN 0.382 nan 8.370 nan 0.000 0.464 630 I N 0.582 121.018 120.570 -0.224 0.000 2.498 630 I HA 0.296 4.466 4.170 0.000 0.000 0.290 630 I C -0.599 175.434 176.117 -0.140 0.000 1.032 630 I CA -0.550 60.590 61.300 -0.268 0.000 1.073 630 I CB 2.536 40.141 38.000 -0.658 0.000 1.251 630 I HN -0.209 nan 8.210 nan 0.000 0.426 631 M N 7.555 127.160 119.600 0.008 0.000 2.253 631 M HA 0.599 5.079 4.480 0.000 0.000 0.314 631 M C -1.768 174.620 176.300 0.146 0.000 1.019 631 M CA -0.414 54.959 55.300 0.121 0.000 0.932 631 M CB 1.682 34.410 32.600 0.214 0.000 1.606 631 M HN 0.466 nan 8.290 nan 0.000 0.430 632 I N 6.918 127.586 120.570 0.163 0.000 2.410 632 I HA 0.405 4.575 4.170 0.000 0.000 0.286 632 I C -1.028 175.123 176.117 0.057 0.000 1.009 632 I CA -0.468 60.898 61.300 0.111 0.000 1.111 632 I CB 1.559 39.692 38.000 0.223 0.000 1.262 632 I HN 0.694 nan 8.210 nan 0.000 0.443 633 I N 7.732 128.312 120.570 0.018 0.000 2.641 633 I HA 0.289 4.459 4.170 0.000 0.000 0.275 633 I C -2.504 173.579 176.117 -0.056 0.000 1.129 633 I CA -1.667 59.678 61.300 0.076 0.000 1.094 633 I CB 1.454 39.685 38.000 0.384 0.000 1.232 633 I HN 0.214 nan 8.210 nan 0.000 0.503 634 P HA 0.079 nan 4.420 nan 0.000 0.267 634 P C -0.349 176.887 177.300 -0.106 0.000 1.200 634 P CA 0.205 63.125 63.100 -0.301 0.000 0.772 634 P CB 0.938 32.367 31.700 -0.452 0.000 0.855 635 S N 0.285 115.932 115.700 -0.088 0.000 2.588 635 S HA 0.223 4.693 4.470 0.000 0.000 0.275 635 S C 0.768 175.359 174.600 -0.016 0.000 1.130 635 S CA -0.645 57.565 58.200 0.016 0.000 0.855 635 S CB 1.063 64.345 63.200 0.136 0.000 1.116 635 S HN 0.544 nan 8.310 nan 0.000 0.472 636 E N 2.401 122.607 120.200 0.009 0.000 2.482 636 E HA 0.102 4.452 4.350 0.000 0.000 0.196 636 E C 0.169 176.772 176.600 0.005 0.000 1.047 636 E CA 0.176 56.571 56.400 -0.008 0.000 0.869 636 E CB -0.165 29.530 29.700 -0.009 0.000 0.836 636 E HN 0.525 nan 8.360 nan 0.000 0.520 637 L N 1.771 123.022 121.223 0.045 0.000 2.476 637 L HA 0.055 4.395 4.340 0.000 0.000 0.255 637 L C 0.878 177.756 176.870 0.014 0.000 1.218 637 L CA -0.383 54.489 54.840 0.054 0.000 0.819 637 L CB 0.334 42.472 42.059 0.131 0.000 1.119 637 L HN 0.222 nan 8.230 nan 0.000 0.485 638 Q N 0.630 120.416 119.800 -0.022 0.000 2.333 638 Q HA -0.062 4.278 4.340 0.000 0.000 0.299 638 Q C -0.534 175.412 176.000 -0.089 0.000 1.067 638 Q CA -0.330 55.382 55.803 -0.151 0.000 0.943 638 Q CB 0.534 29.146 28.738 -0.209 0.000 1.233 638 Q HN 0.536 nan 8.270 nan 0.000 0.401 639 H N 1.510 120.570 119.070 -0.016 0.000 2.929 639 H HA 0.315 4.871 4.556 0.000 0.000 0.358 639 H C -0.706 174.625 175.328 0.006 0.000 1.111 639 H CA 0.010 55.989 56.048 -0.115 0.000 1.409 639 H CB 0.143 29.834 29.762 -0.118 0.000 1.373 639 H HN 0.469 nan 8.280 nan 0.000 0.610 640 F N -1.752 118.251 119.950 0.088 0.000 2.703 640 F HA 0.760 5.287 4.527 0.000 0.000 0.308 640 F C -1.819 173.955 175.800 -0.045 0.000 1.126 640 F CA -1.125 56.881 58.000 0.010 0.000 0.959 640 F CB 0.860 39.805 39.000 -0.091 0.000 1.297 640 F HN 0.918 nan 8.300 nan 0.000 0.441 641 A N 2.873 125.822 122.820 0.214 0.000 2.381 641 A HA 0.931 5.251 4.320 0.000 0.000 0.299 641 A C -1.059 176.606 177.584 0.135 0.000 1.049 641 A CA -0.840 51.276 52.037 0.133 0.000 0.715 641 A CB 1.512 20.536 19.000 0.040 0.000 1.222 641 A HN 0.865 nan 8.150 nan 0.000 0.428 642 R N 1.203 121.781 120.500 0.129 0.000 2.626 642 R HA 0.543 4.883 4.340 0.000 0.000 0.274 642 R C -1.539 174.775 176.300 0.023 0.000 1.031 642 R CA -0.797 55.321 56.100 0.031 0.000 0.898 642 R CB 2.535 32.812 30.300 -0.038 0.000 1.222 642 R HN 0.464 nan 8.270 nan 0.000 0.455 643 V N 3.250 123.154 119.914 -0.018 0.000 2.432 643 V HA 0.397 4.517 4.120 0.000 0.000 0.275 643 V C -0.289 175.738 176.094 -0.112 0.000 1.043 643 V CA -0.476 61.797 62.300 -0.045 0.000 0.925 643 V CB 1.504 33.311 31.823 -0.026 0.000 0.985 643 V HN 0.437 nan 8.190 nan 0.000 0.466 644 V N 4.867 124.707 119.914 -0.123 0.000 2.612 644 V HA 0.421 4.541 4.120 0.000 0.000 0.301 644 V C -0.155 175.802 176.094 -0.228 0.000 1.059 644 V CA -0.723 61.489 62.300 -0.147 0.000 0.886 644 V CB 1.631 33.422 31.823 -0.054 0.000 1.007 644 V HN 0.841 nan 8.190 nan 0.000 0.426 645 Q N 3.646 123.245 119.800 -0.335 0.000 2.453 645 Q HA -0.235 4.105 4.340 0.000 0.000 0.294 645 Q C 0.658 176.415 176.000 -0.405 0.000 1.295 645 Q CA 0.916 56.453 55.803 -0.444 0.000 0.853 645 Q CB -1.349 26.995 28.738 -0.656 0.000 1.193 645 Q HN 1.055 nan 8.270 nan 0.000 0.461 646 N N -2.962 115.409 118.700 -0.549 0.000 2.741 646 N HA -0.183 4.557 4.740 0.000 0.000 0.251 646 N C -0.584 174.777 175.510 -0.249 0.000 1.112 646 N CA 1.160 53.767 53.050 -0.738 0.000 0.750 646 N CB -1.263 36.826 38.487 -0.663 0.000 1.119 646 N HN 0.285 nan 8.380 nan 0.000 0.561 647 V N 0.511 120.338 119.914 -0.146 0.000 2.495 647 V HA 0.409 4.529 4.120 0.000 0.000 0.298 647 V C 0.627 176.732 176.094 0.019 0.000 1.031 647 V CA -0.947 61.345 62.300 -0.012 0.000 0.871 647 V CB 2.332 34.162 31.823 0.012 0.000 0.988 647 V HN -0.058 nan 8.190 nan 0.000 0.432 648 V N 5.752 125.697 119.914 0.051 0.000 2.427 648 V HA 0.241 4.361 4.120 0.000 0.000 0.268 648 V C 0.079 176.208 176.094 0.058 0.000 1.046 648 V CA -0.184 62.148 62.300 0.054 0.000 0.970 648 V CB 1.187 33.035 31.823 0.042 0.000 1.001 648 V HN 0.615 nan 8.190 nan 0.000 0.476 649 V N 7.208 127.181 119.914 0.098 0.000 2.384 649 V HA 0.528 4.648 4.120 0.000 0.000 0.287 649 V C -0.119 176.040 176.094 0.108 0.000 1.020 649 V CA -0.387 62.007 62.300 0.156 0.000 0.850 649 V CB 1.581 33.562 31.823 0.262 0.000 0.987 649 V HN 0.672 nan 8.190 nan 0.000 0.436 650 I N 4.218 124.780 120.570 -0.014 0.000 2.466 650 I HA 0.433 4.603 4.170 0.000 0.000 0.289 650 I C -0.576 175.255 176.117 -0.476 0.000 1.026 650 I CA -0.511 60.671 61.300 -0.196 0.000 1.078 650 I CB 2.061 40.023 38.000 -0.064 0.000 1.249 650 I HN 0.570 nan 8.210 nan 0.000 0.429 651 N N 8.623 126.737 118.700 -0.975 0.000 2.476 651 N HA 0.396 5.136 4.740 0.000 0.000 0.257 651 N C -2.054 173.169 175.510 -0.477 0.000 0.970 651 N CA -2.309 50.203 53.050 -0.898 0.000 0.938 651 N CB 1.842 39.455 38.487 -1.457 0.000 1.144 651 N HN 0.214 nan 8.380 nan 0.000 0.500 652 P HA 0.169 nan 4.420 nan 0.000 0.236 652 P C 0.359 177.629 177.300 -0.051 0.000 1.177 652 P CA 0.534 63.569 63.100 -0.110 0.000 0.773 652 P CB -0.040 31.653 31.700 -0.011 0.000 0.878 653 G N 0.759 109.506 108.800 -0.089 0.000 2.814 653 G HA2 -0.223 3.737 3.960 0.000 0.000 0.677 653 G HA3 -0.223 3.737 3.960 0.000 0.000 0.677 653 G C -0.836 174.036 174.900 -0.047 0.000 1.429 653 G CA -0.861 44.218 45.100 -0.036 0.000 0.868 653 G HN 0.283 nan 8.290 nan 0.000 0.553 654 R N -0.326 120.139 120.500 -0.058 0.000 2.491 654 R HA 0.382 4.722 4.340 0.000 0.000 0.283 654 R C 1.353 177.624 176.300 -0.049 0.000 1.072 654 R CA 0.030 56.080 56.100 -0.084 0.000 1.048 654 R CB 0.306 30.549 30.300 -0.095 0.000 0.983 654 R HN 0.541 nan 8.270 nan 0.000 0.450 655 F N 2.861 122.675 119.950 -0.228 0.000 2.134 655 F HA -0.006 4.521 4.527 0.000 0.000 0.299 655 F C 0.616 176.378 175.800 -0.065 0.000 1.097 655 F CA 1.318 59.226 58.000 -0.155 0.000 1.264 655 F CB 0.326 39.175 39.000 -0.252 0.000 1.001 655 F HN 0.371 nan 8.300 nan 0.000 0.479 656 I N -0.135 120.445 120.570 0.018 0.000 2.730 656 I HA 0.324 4.494 4.170 0.000 0.000 0.298 656 I C -0.525 175.576 176.117 -0.026 0.000 1.089 656 I CA -1.080 60.212 61.300 -0.014 0.000 1.041 656 I CB 1.654 39.744 38.000 0.150 0.000 1.235 656 I HN -0.188 nan 8.210 nan 0.000 0.423 657 R N 3.755 124.236 120.500 -0.030 0.000 2.560 657 R HA 0.451 4.791 4.340 0.000 0.000 0.270 657 R C 1.034 177.322 176.300 -0.020 0.000 1.074 657 R CA 0.245 56.327 56.100 -0.031 0.000 1.140 657 R CB 0.985 31.267 30.300 -0.030 0.000 1.073 657 R HN 0.792 nan 8.270 nan 0.000 0.527 658 A N 0.935 123.732 122.820 -0.037 0.000 1.948 658 A HA -0.210 4.110 4.320 0.000 0.000 0.220 658 A C 1.980 179.548 177.584 -0.028 0.000 1.177 658 A CA 2.286 54.295 52.037 -0.048 0.000 0.636 658 A CB -1.026 17.935 19.000 -0.066 0.000 0.815 658 A HN 0.909 nan 8.150 nan 0.000 0.449 659 T N -4.280 110.263 114.554 -0.018 0.000 3.035 659 T HA 0.331 4.681 4.350 0.000 0.000 0.268 659 T C 1.537 176.244 174.700 0.011 0.000 1.109 659 T CA 1.279 63.375 62.100 -0.006 0.000 1.119 659 T CB -0.102 68.762 68.868 -0.007 0.000 0.900 659 T HN 1.756 nan 8.240 nan 0.000 0.503 660 G N 1.090 109.903 108.800 0.021 0.000 2.195 660 G HA2 -0.220 3.740 3.960 0.000 0.000 0.224 660 G HA3 -0.220 3.740 3.960 0.000 0.000 0.224 660 G C -0.060 174.859 174.900 0.030 0.000 0.990 660 G CA -0.270 44.856 45.100 0.043 0.000 0.639 660 G HN 0.592 nan 8.290 nan 0.000 0.514 661 N N 0.928 119.635 118.700 0.011 0.000 2.453 661 N HA 0.317 5.057 4.740 0.000 0.000 0.253 661 N C 0.842 176.340 175.510 -0.020 0.000 1.252 661 N CA -0.163 52.886 53.050 -0.000 0.000 0.917 661 N CB 0.220 38.704 38.487 -0.005 0.000 1.117 661 N HN 0.416 nan 8.380 nan 0.000 0.442 662 R N 0.375 120.857 120.500 -0.031 0.000 2.481 662 R HA -0.034 4.306 4.340 0.000 0.000 0.291 662 R C 1.101 177.348 176.300 -0.088 0.000 0.934 662 R CA 0.495 56.550 56.100 -0.075 0.000 1.116 662 R CB -0.068 30.203 30.300 -0.048 0.000 0.895 662 R HN 0.688 nan 8.270 nan 0.000 0.410 663 G N 1.010 109.712 108.800 -0.163 0.000 3.182 663 G HA2 0.374 4.334 3.960 0.000 0.000 0.167 663 G HA3 0.374 4.334 3.960 0.000 0.000 0.167 663 G C -0.601 174.228 174.900 -0.118 0.000 1.537 663 G CA 0.166 45.190 45.100 -0.127 0.000 1.046 663 G HN 0.655 nan 8.290 nan 0.000 0.580 664 S N -2.156 113.483 115.700 -0.102 0.000 2.625 664 S HA 0.723 5.193 4.470 0.000 0.000 0.271 664 S C -1.140 173.493 174.600 0.055 0.000 1.161 664 S CA -0.676 57.482 58.200 -0.071 0.000 0.820 664 S CB 1.650 64.822 63.200 -0.046 0.000 1.137 664 S HN 1.548 nan 8.310 nan 0.000 0.470 665 Y N -1.618 118.655 120.300 -0.044 0.000 2.705 665 Y HA 0.911 5.461 4.550 0.000 0.000 0.332 665 Y C -1.014 174.901 175.900 0.026 0.000 1.221 665 Y CA -1.315 56.808 58.100 0.039 0.000 1.059 665 Y CB 0.770 39.312 38.460 0.136 0.000 1.298 665 Y HN 1.067 nan 8.280 nan 0.000 0.459 666 A N 1.611 124.564 122.820 0.221 0.000 2.330 666 A HA 0.623 4.943 4.320 0.000 0.000 0.327 666 A C -1.235 176.507 177.584 0.263 0.000 1.155 666 A CA -0.789 51.305 52.037 0.095 0.000 0.803 666 A CB 1.547 20.594 19.000 0.078 0.000 1.208 666 A HN 0.779 nan 8.150 nan 0.000 0.477 667 Q N 2.003 121.892 119.800 0.148 0.000 2.322 667 Q HA 0.646 4.986 4.340 0.000 0.000 0.265 667 Q C -1.609 174.472 176.000 0.136 0.000 0.985 667 Q CA -0.401 55.523 55.803 0.201 0.000 0.849 667 Q CB 1.041 29.888 28.738 0.180 0.000 1.274 667 Q HN 0.711 nan 8.270 nan 0.000 0.449 668 I N 3.314 123.984 120.570 0.165 0.000 2.355 668 I HA 0.337 4.507 4.170 0.000 0.000 0.288 668 I C -0.644 175.551 176.117 0.131 0.000 0.999 668 I CA -0.577 60.808 61.300 0.142 0.000 1.163 668 I CB 1.998 40.113 38.000 0.192 0.000 1.316 668 I HN 0.499 nan 8.210 nan 0.000 0.454 669 T N 5.773 120.383 114.554 0.092 0.000 2.791 669 T HA 0.508 4.858 4.350 0.000 0.000 0.288 669 T C -0.251 174.479 174.700 0.050 0.000 0.999 669 T CA -0.518 61.629 62.100 0.078 0.000 0.952 669 T CB 1.641 70.547 68.868 0.063 0.000 0.938 669 T HN 0.189 nan 8.240 nan 0.000 0.444 670 V N 4.054 123.993 119.914 0.042 0.000 2.448 670 V HA 0.342 4.462 4.120 0.000 0.000 0.295 670 V C 0.081 176.171 176.094 -0.007 0.000 1.025 670 V CA -1.176 61.129 62.300 0.008 0.000 0.859 670 V CB 1.703 33.525 31.823 -0.003 0.000 0.988 670 V HN 0.730 nan 8.190 nan 0.000 0.431 671 Q N 1.612 121.400 119.800 -0.020 0.000 2.349 671 Q HA 0.036 4.376 4.340 0.000 0.000 0.287 671 Q C 0.402 176.381 176.000 -0.034 0.000 1.044 671 Q CA 0.116 55.904 55.803 -0.025 0.000 0.918 671 Q CB 0.769 29.485 28.738 -0.036 0.000 1.242 671 Q HN 0.960 nan 8.270 nan 0.000 0.405 672 C N 5.875 125.159 119.300 -0.026 0.000 2.642 672 C HA 0.240 4.701 4.460 0.000 0.000 0.420 672 C C -1.850 173.122 174.990 -0.031 0.000 1.349 672 C CA -1.294 57.708 59.018 -0.027 0.000 1.821 672 C CB -0.366 27.365 27.740 -0.015 0.000 2.637 672 C HN 0.545 nan 8.230 nan 0.000 0.605 673 P HA 0.232 nan 4.420 nan 0.000 0.271 673 P C -1.102 176.173 177.300 -0.042 0.000 1.216 673 P CA 0.499 63.581 63.100 -0.031 0.000 0.771 673 P CB 0.616 32.319 31.700 0.004 0.000 0.864 674 D N 2.677 123.035 120.400 -0.069 0.000 2.575 674 D HA 0.160 4.800 4.640 0.000 0.000 0.250 674 D C 1.139 177.364 176.300 -0.124 0.000 1.279 674 D CA -0.502 53.450 54.000 -0.080 0.000 0.925 674 D CB 1.188 41.953 40.800 -0.059 0.000 1.261 674 D HN 0.105 nan 8.370 nan 0.000 0.567 675 L N 2.260 123.385 121.223 -0.164 0.000 2.265 675 L HA -0.058 4.282 4.340 0.000 0.000 0.215 675 L C 1.863 178.651 176.870 -0.138 0.000 1.117 675 L CA 0.934 55.627 54.840 -0.246 0.000 0.782 675 L CB 0.041 41.936 42.059 -0.272 0.000 0.914 675 L HN 0.438 nan 8.230 nan 0.000 0.441 676 E N -0.081 120.068 120.200 -0.086 0.000 2.250 676 E HA -0.154 4.196 4.350 0.000 0.000 0.192 676 E C 1.381 177.957 176.600 -0.041 0.000 0.986 676 E CA 0.784 57.154 56.400 -0.050 0.000 0.849 676 E CB 0.032 29.710 29.700 -0.036 0.000 0.797 676 E HN 0.527 nan 8.360 nan 0.000 0.482 677 D N -0.055 120.314 120.400 -0.051 0.000 2.371 677 D HA -0.065 4.575 4.640 0.000 0.000 0.221 677 D C 1.437 177.712 176.300 -0.042 0.000 0.986 677 D CA 1.088 55.062 54.000 -0.044 0.000 0.899 677 D CB 0.113 40.884 40.800 -0.048 0.000 0.902 677 D HN 0.234 nan 8.370 nan 0.000 0.530 678 G N 1.001 109.777 108.800 -0.041 0.000 2.304 678 G HA2 -0.416 3.545 3.960 0.000 0.000 0.252 678 G HA3 -0.416 3.545 3.960 0.000 0.000 0.252 678 G C 1.229 176.106 174.900 -0.039 0.000 1.014 678 G CA 0.485 45.569 45.100 -0.025 0.000 0.619 678 G HN 0.473 nan 8.290 nan 0.000 0.525 679 K N 0.004 120.363 120.400 -0.069 0.000 2.442 679 K HA 0.204 4.524 4.320 0.000 0.000 0.198 679 K C 0.931 177.470 176.600 -0.102 0.000 1.042 679 K CA 0.356 56.578 56.287 -0.108 0.000 0.958 679 K CB -0.032 32.387 32.500 -0.135 0.000 0.766 679 K HN 0.431 nan 8.250 nan 0.000 0.474 680 L N 1.098 122.286 121.223 -0.058 0.000 2.307 680 L HA 0.182 4.522 4.340 0.000 0.000 0.282 680 L C -0.088 176.847 176.870 0.108 0.000 1.051 680 L CA -0.549 54.293 54.840 0.003 0.000 0.804 680 L CB 1.736 43.752 42.059 -0.071 0.000 1.197 680 L HN -0.133 nan 8.230 nan 0.000 0.431 681 T N 3.764 118.417 114.554 0.166 0.000 2.749 681 T HA 0.309 4.659 4.350 0.000 0.000 0.287 681 T C -0.227 174.608 174.700 0.225 0.000 0.970 681 T CA -0.456 61.746 62.100 0.170 0.000 0.980 681 T CB 1.219 70.147 68.868 0.100 0.000 0.924 681 T HN 0.211 nan 8.240 nan 0.000 0.456 682 L N 5.779 127.113 121.223 0.185 0.000 2.433 682 L HA 0.284 4.624 4.340 0.000 0.000 0.275 682 L C -0.297 176.498 176.870 -0.126 0.000 1.128 682 L CA 0.172 54.936 54.840 -0.125 0.000 0.875 682 L CB 0.178 42.208 42.059 -0.049 0.000 1.171 682 L HN 0.409 nan 8.230 nan 0.000 0.463 683 V N 5.967 125.763 119.914 -0.198 0.000 2.461 683 V HA 0.198 4.318 4.120 0.000 0.000 0.275 683 V C 0.411 176.436 176.094 -0.116 0.000 1.047 683 V CA -0.654 61.580 62.300 -0.110 0.000 0.955 683 V CB 1.114 32.883 31.823 -0.090 0.000 0.988 683 V HN 0.750 nan 8.190 nan 0.000 0.471 684 E N 3.104 123.265 120.200 -0.065 0.000 2.360 684 E HA 0.560 4.910 4.350 0.000 0.000 0.269 684 E C 0.395 176.969 176.600 -0.044 0.000 1.022 684 E CA 0.315 56.683 56.400 -0.052 0.000 0.887 684 E CB 1.224 30.908 29.700 -0.027 0.000 0.990 684 E HN 0.944 nan 8.360 nan 0.000 0.426 685 G N 1.845 110.619 108.800 -0.043 0.000 2.340 685 G HA2 -0.052 3.908 3.960 0.000 0.000 0.300 685 G HA3 -0.052 3.908 3.960 0.000 0.000 0.300 685 G C -0.065 174.817 174.900 -0.030 0.000 1.488 685 G CA -0.751 44.330 45.100 -0.031 0.000 0.878 685 G HN 0.507 nan 8.290 nan 0.000 0.618 686 E N -0.262 119.927 120.200 -0.018 0.000 2.110 686 E HA -0.079 4.272 4.350 0.000 0.000 0.193 686 E C 0.398 176.988 176.600 -0.016 0.000 0.988 686 E CA 0.990 57.382 56.400 -0.014 0.000 0.804 686 E CB 0.137 29.833 29.700 -0.006 0.000 0.745 686 E HN 0.530 nan 8.360 nan 0.000 0.458 687 E N 2.304 122.493 120.200 -0.018 0.000 2.046 687 E HA 0.146 4.496 4.350 0.000 0.000 0.279 687 E C -2.327 174.246 176.600 -0.046 0.000 0.989 687 E CA -1.859 54.529 56.400 -0.018 0.000 0.798 687 E CB 0.906 30.604 29.700 -0.004 0.000 1.086 687 E HN 0.085 nan 8.360 nan 0.000 0.399 688 P HA 0.029 nan 4.420 nan 0.000 0.276 688 P C -0.460 176.728 177.300 -0.187 0.000 1.253 688 P CA -0.112 62.902 63.100 -0.144 0.000 0.766 688 P CB 0.798 32.432 31.700 -0.108 0.000 0.845 689 V N 2.225 121.963 119.914 -0.293 0.000 3.130 689 V HA 0.669 4.789 4.120 0.000 0.000 0.310 689 V C -1.655 174.188 176.094 -0.418 0.000 1.158 689 V CA -1.069 61.096 62.300 -0.224 0.000 1.029 689 V CB 2.156 33.937 31.823 -0.070 0.000 1.057 689 V HN 0.307 nan 8.190 nan 0.000 0.436 690 Y N 1.213 121.526 120.300 0.022 0.000 2.425 690 Y HA 0.681 5.231 4.550 0.000 0.000 0.344 690 Y C -0.049 175.832 175.900 -0.032 0.000 0.969 690 Y CA -0.773 57.339 58.100 0.019 0.000 1.052 690 Y CB 2.052 40.547 38.460 0.059 0.000 1.215 690 Y HN 0.643 nan 8.280 nan 0.000 0.451 691 L N 4.639 125.914 121.223 0.086 0.000 2.418 691 L HA 0.201 4.541 4.340 0.000 0.000 0.274 691 L C 0.087 176.983 176.870 0.043 0.000 1.135 691 L CA -0.102 54.709 54.840 -0.049 0.000 0.870 691 L CB -0.006 42.055 42.059 0.003 0.000 1.154 691 L HN 0.684 nan 8.230 nan 0.000 0.462 692 H N 2.917 122.008 119.070 0.036 0.000 2.897 692 H HA 0.070 4.626 4.556 0.000 0.000 0.347 692 H C -0.249 175.064 175.328 -0.025 0.000 1.068 692 H CA -0.446 55.602 56.048 0.001 0.000 1.426 692 H CB 0.428 30.184 29.762 -0.009 0.000 1.410 692 H HN 0.457 nan 8.280 nan 0.000 0.597 693 N N 2.634 121.328 118.700 -0.010 0.000 2.886 693 N HA 0.072 4.812 4.740 0.000 0.000 0.285 693 N C 0.491 175.787 175.510 -0.357 0.000 1.706 693 N CA -0.102 52.801 53.050 -0.244 0.000 0.904 693 N CB 1.311 39.532 38.487 -0.442 0.000 1.224 693 N HN 0.343 nan 8.380 nan 0.000 0.488 694 V N 0.371 120.243 119.914 -0.070 0.000 2.407 694 V HA -0.178 3.942 4.120 0.000 0.000 0.248 694 V C 2.193 178.255 176.094 -0.053 0.000 1.055 694 V CA 1.499 63.772 62.300 -0.045 0.000 1.049 694 V CB -0.475 31.357 31.823 0.014 0.000 0.662 694 V HN 0.709 nan 8.190 nan 0.000 0.455 695 W N 1.130 122.419 121.300 -0.018 0.000 2.331 695 W HA -0.190 4.470 4.660 0.000 0.000 0.291 695 W C 1.738 178.250 176.519 -0.011 0.000 1.214 695 W CA 1.297 58.631 57.345 -0.019 0.000 1.228 695 W CB -1.057 28.390 29.460 -0.022 0.000 1.135 695 W HN 0.248 nan 8.180 nan 0.000 0.537 696 K N 0.368 120.333 120.400 -0.725 0.000 2.365 696 K HA 0.039 4.359 4.320 0.000 0.000 0.197 696 K C 2.135 178.568 176.600 -0.279 0.000 1.042 696 K CA 0.731 56.652 56.287 -0.611 0.000 0.987 696 K CB -0.019 31.954 32.500 -0.878 0.000 0.779 696 K HN 0.103 nan 8.250 nan 0.000 0.484 697 R N -0.261 120.111 120.500 -0.213 0.000 2.404 697 R HA 0.242 4.582 4.340 0.000 0.000 0.237 697 R C -0.123 176.142 176.300 -0.059 0.000 0.907 697 R CA -0.139 55.887 56.100 -0.122 0.000 1.063 697 R CB 1.223 31.450 30.300 -0.122 0.000 1.134 697 R HN -0.046 nan 8.270 nan 0.000 0.529 698 A N 1.696 124.495 122.820 -0.035 0.000 2.305 698 A HA 0.498 4.818 4.320 0.000 0.000 0.322 698 A C -0.633 176.963 177.584 0.020 0.000 1.187 698 A CA -0.500 51.538 52.037 0.002 0.000 0.825 698 A CB 0.838 19.845 19.000 0.012 0.000 1.164 698 A HN 0.115 nan 8.150 nan 0.000 0.498 699 R N 2.254 122.769 120.500 0.026 0.000 2.494 699 R HA 0.602 4.943 4.340 0.000 0.000 0.305 699 R C -1.890 174.432 176.300 0.037 0.000 0.959 699 R CA -0.344 55.774 56.100 0.029 0.000 0.864 699 R CB 1.522 31.836 30.300 0.023 0.000 1.159 699 R HN 0.473 nan 8.270 nan 0.000 0.446 700 V N 4.753 124.686 119.914 0.031 0.000 2.357 700 V HA 0.291 4.411 4.120 0.000 0.000 0.284 700 V C -0.505 175.587 176.094 -0.003 0.000 1.018 700 V CA -0.747 61.568 62.300 0.026 0.000 0.841 700 V CB 1.566 33.406 31.823 0.027 0.000 0.991 700 V HN 0.770 nan 8.190 nan 0.000 0.437 701 D N 4.785 125.174 120.400 -0.019 0.000 2.185 701 D HA 0.546 5.186 4.640 0.000 0.000 0.247 701 D C -0.595 175.613 176.300 -0.153 0.000 1.027 701 D CA -0.286 53.671 54.000 -0.071 0.000 0.861 701 D CB 2.921 43.686 40.800 -0.058 0.000 1.202 701 D HN 0.321 nan 8.370 nan 0.000 0.453 702 L N 2.879 123.961 121.223 -0.235 0.000 2.276 702 L HA 0.470 4.810 4.340 0.000 0.000 0.286 702 L C -0.086 176.501 176.870 -0.472 0.000 1.024 702 L CA -0.457 54.132 54.840 -0.419 0.000 0.826 702 L CB 0.910 42.607 42.059 -0.602 0.000 1.211 702 L HN 0.155 nan 8.230 nan 0.000 0.422 703 I N 2.581 122.797 120.570 -0.590 0.000 2.441 703 I HA 0.492 4.662 4.170 0.000 0.000 0.295 703 I C 0.583 176.420 176.117 -0.466 0.000 0.994 703 I CA -0.599 60.371 61.300 -0.551 0.000 1.144 703 I CB 2.024 39.587 38.000 -0.727 0.000 1.314 703 I HN 0.630 nan 8.210 nan 0.000 0.445 704 A N 4.884 127.576 122.820 -0.214 0.000 2.524 704 A HA 0.365 4.685 4.320 0.000 0.000 0.250 704 A C 0.602 178.192 177.584 0.009 0.000 1.078 704 A CA -0.166 51.815 52.037 -0.093 0.000 0.761 704 A CB -0.111 18.865 19.000 -0.039 0.000 1.012 704 A HN 0.810 nan 8.150 nan 0.000 0.500 705 S N 0.000 115.702 115.700 0.003 0.000 2.498 705 S HA 0.000 4.470 4.470 0.000 0.000 0.327 705 S CA 0.000 58.256 58.200 0.094 0.000 1.107 705 S CB 0.000 62.900 63.200 -0.501 0.000 0.593 705 S HN 0.000 nan 8.310 nan 0.000 0.517