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_G 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 0.000 176.333 176.300 0.054 0.000 0.893 248 R CA 0.000 56.103 56.100 0.006 0.000 0.921 248 R CB 0.000 30.226 30.300 -0.123 0.000 0.687 249 T N 0.354 114.953 114.554 0.076 0.000 2.902 249 T HA 0.436 4.786 4.350 -0.000 0.000 0.287 249 T C 0.231 174.982 174.700 0.085 0.000 1.048 249 T CA -0.848 61.294 62.100 0.070 0.000 0.941 249 T CB 0.697 69.597 68.868 0.052 0.000 1.432 249 T HN 0.550 nan 8.240 nan 0.000 0.586 250 M N 2.480 122.118 119.600 0.062 0.000 3.512 250 M HA 0.320 4.800 4.480 -0.000 0.000 0.231 250 M C -0.356 175.985 176.300 0.068 0.000 1.345 250 M CA 0.065 55.405 55.300 0.067 0.000 1.504 250 M CB -0.175 32.448 32.600 0.038 0.000 1.074 250 M HN 0.291 nan 8.290 nan 0.000 0.615 251 R N 1.125 121.679 120.500 0.091 0.000 2.439 251 R HA 0.395 4.735 4.340 -0.000 0.000 0.310 251 R C -0.713 175.635 176.300 0.081 0.000 0.955 251 R CA -0.485 55.659 56.100 0.073 0.000 0.853 251 R CB 2.141 32.480 30.300 0.065 0.000 1.171 251 R HN 0.450 nan 8.270 nan 0.000 0.449 252 Q N 2.173 122.010 119.800 0.062 0.000 2.307 252 Q HA 0.237 4.577 4.340 -0.000 0.000 0.262 252 Q C -0.868 175.153 176.000 0.036 0.000 0.961 252 Q CA -0.562 55.276 55.803 0.057 0.000 0.882 252 Q CB 2.064 30.840 28.738 0.064 0.000 1.264 252 Q HN 0.375 nan 8.270 nan 0.000 0.446 253 N N 3.737 122.448 118.700 0.020 0.000 2.448 253 N HA 0.079 4.819 4.740 -0.000 0.000 0.279 253 N C -0.051 175.458 175.510 -0.001 0.000 1.025 253 N CA -0.261 52.793 53.050 0.006 0.000 0.898 253 N CB 1.465 39.949 38.487 -0.005 0.000 1.303 253 N HN 0.491 nan 8.380 nan 0.000 0.495 254 L N 4.004 125.231 121.223 0.007 0.000 2.093 254 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 254 L C 2.259 179.125 176.870 -0.007 0.000 1.085 254 L CA 1.941 56.787 54.840 0.010 0.000 0.755 254 L CB -0.655 41.415 42.059 0.017 0.000 0.904 254 L HN 0.732 nan 8.230 nan 0.000 0.435 255 Q N 0.001 119.793 119.800 -0.013 0.000 2.061 255 Q HA -0.269 4.070 4.340 -0.000 0.000 0.204 255 Q C 2.258 178.233 176.000 -0.040 0.000 0.984 255 Q CA 2.339 58.128 55.803 -0.024 0.000 0.846 255 Q CB -0.315 28.411 28.738 -0.021 0.000 0.902 255 Q HN 0.649 nan 8.270 nan 0.000 0.421 256 E N -1.140 119.031 120.200 -0.048 0.000 2.072 256 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 256 E C 1.764 178.308 176.600 -0.093 0.000 0.985 256 E CA 0.887 57.241 56.400 -0.077 0.000 0.801 256 E CB -0.228 29.419 29.700 -0.088 0.000 0.750 256 E HN 0.466 nan 8.360 nan 0.000 0.452 257 A N 0.903 123.680 122.820 -0.072 0.000 1.902 257 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 257 A C 2.335 179.864 177.584 -0.092 0.000 1.181 257 A CA 2.079 54.071 52.037 -0.075 0.000 0.623 257 A CB -0.774 18.215 19.000 -0.019 0.000 0.818 257 A HN 0.443 nan 8.150 nan 0.000 0.443 258 S N 0.251 115.912 115.700 -0.065 0.000 2.382 258 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 258 S C 1.423 175.974 174.600 -0.082 0.000 1.027 258 S CA 1.407 59.566 58.200 -0.070 0.000 0.991 258 S CB -0.579 62.598 63.200 -0.039 0.000 0.823 258 S HN 0.492 nan 8.310 nan 0.000 0.469 259 D N 1.720 122.074 120.400 -0.077 0.000 2.116 259 D HA -0.076 4.564 4.640 -0.000 0.000 0.193 259 D C 2.083 178.327 176.300 -0.093 0.000 0.998 259 D CA 1.232 55.184 54.000 -0.079 0.000 0.836 259 D CB -0.657 40.098 40.800 -0.075 0.000 0.951 259 D HN 0.346 nan 8.370 nan 0.000 0.449 260 V N 0.670 120.518 119.914 -0.111 0.000 2.358 260 V HA -0.186 3.933 4.120 -0.000 0.000 0.246 260 V C 2.558 178.574 176.094 -0.132 0.000 1.047 260 V CA 1.076 63.306 62.300 -0.118 0.000 1.035 260 V CB -0.377 31.368 31.823 -0.130 0.000 0.658 260 V HN 0.187 nan 8.190 nan 0.000 0.452 261 L N -0.254 120.868 121.223 -0.168 0.000 2.141 261 L HA -0.150 4.189 4.340 -0.000 0.000 0.209 261 L C 2.307 179.101 176.870 -0.126 0.000 1.094 261 L CA 1.591 56.315 54.840 -0.194 0.000 0.763 261 L CB -0.606 41.292 42.059 -0.269 0.000 0.908 261 L HN 0.343 nan 8.230 nan 0.000 0.437 262 D N 0.284 120.621 120.400 -0.104 0.000 2.097 262 D HA -0.253 4.386 4.640 -0.000 0.000 0.195 262 D C 1.801 178.053 176.300 -0.080 0.000 0.989 262 D CA 1.418 55.368 54.000 -0.084 0.000 0.827 262 D CB 0.046 40.802 40.800 -0.073 0.000 0.966 262 D HN 0.245 nan 8.370 nan 0.000 0.456 263 D N -0.727 119.624 120.400 -0.083 0.000 2.178 263 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 263 D C 1.957 178.209 176.300 -0.079 0.000 0.980 263 D CA 0.941 54.892 54.000 -0.083 0.000 0.842 263 D CB 0.034 40.783 40.800 -0.085 0.000 0.948 263 D HN 0.283 nan 8.370 nan 0.000 0.472 264 Q N -0.364 119.400 119.800 -0.059 0.000 2.124 264 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 264 Q C 2.334 178.376 176.000 0.070 0.000 0.977 264 Q CA 1.071 56.875 55.803 0.002 0.000 0.850 264 Q CB -0.005 28.747 28.738 0.024 0.000 0.901 264 Q HN 0.471 nan 8.270 nan 0.000 0.429 265 I N 0.600 121.171 120.570 0.001 0.000 2.202 265 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 265 I C 2.212 178.314 176.117 -0.024 0.000 1.091 265 I CA 0.843 62.139 61.300 -0.006 0.000 1.368 265 I CB -0.204 37.758 38.000 -0.063 0.000 1.058 265 I HN 0.128 nan 8.210 nan 0.000 0.410 266 E N 0.833 120.994 120.200 -0.066 0.000 2.110 266 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 266 E C 2.387 178.914 176.600 -0.122 0.000 0.988 266 E CA 1.850 58.190 56.400 -0.100 0.000 0.804 266 E CB -0.308 29.332 29.700 -0.099 0.000 0.745 266 E HN 0.556 nan 8.360 nan 0.000 0.458 267 S N -0.189 115.425 115.700 -0.143 0.000 2.395 267 S HA -0.049 4.420 4.470 -0.000 0.000 0.225 267 S C 1.989 176.411 174.600 -0.298 0.000 1.027 267 S CA 0.344 58.405 58.200 -0.233 0.000 0.965 267 S CB -0.539 62.489 63.200 -0.287 0.000 0.812 267 S HN 0.066 nan 8.310 nan 0.000 0.482 268 F N 2.904 122.776 119.950 -0.130 0.000 2.234 268 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 268 F C 2.814 178.535 175.800 -0.133 0.000 1.087 268 F CA 1.204 59.128 58.000 -0.127 0.000 1.340 268 F CB -1.230 37.690 39.000 -0.134 0.000 1.031 268 F HN 0.190 nan 8.300 nan 0.000 0.500 269 T N -0.339 114.201 114.554 -0.022 0.000 2.684 269 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 269 T C 2.152 176.719 174.700 -0.222 0.000 1.036 269 T CA 1.445 63.430 62.100 -0.191 0.000 1.148 269 T CB -0.205 68.486 68.868 -0.296 0.000 0.863 269 T HN 0.150 nan 8.240 nan 0.000 0.436 270 K N 0.558 120.852 120.400 -0.176 0.000 2.097 270 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 270 K C 2.311 178.860 176.600 -0.085 0.000 1.050 270 K CA 0.977 57.177 56.287 -0.146 0.000 0.938 270 K CB -0.293 32.122 32.500 -0.142 0.000 0.718 270 K HN 0.333 nan 8.250 nan 0.000 0.442 271 I N 1.394 121.917 120.570 -0.079 0.000 2.208 271 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 271 I C 2.208 178.377 176.117 0.087 0.000 1.097 271 I CA 0.834 62.119 61.300 -0.025 0.000 1.363 271 I CB -0.179 37.787 38.000 -0.056 0.000 1.051 271 I HN 0.171 nan 8.210 nan 0.000 0.413 272 I N 0.419 121.074 120.570 0.140 0.000 2.252 272 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 272 I C 2.546 178.840 176.117 0.294 0.000 1.102 272 I CA 1.668 63.142 61.300 0.290 0.000 1.385 272 I CB -1.150 37.021 38.000 0.285 0.000 1.064 272 I HN 0.395 nan 8.210 nan 0.000 0.414 273 Q N 0.421 120.301 119.800 0.132 0.000 2.084 273 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 273 Q C 2.034 178.082 176.000 0.081 0.000 0.978 273 Q CA 1.396 57.265 55.803 0.109 0.000 0.844 273 Q CB -0.115 28.609 28.738 -0.024 0.000 0.898 273 Q HN 0.524 nan 8.270 nan 0.000 0.426 274 N N 0.054 118.780 118.700 0.044 0.000 2.084 274 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 274 N C 1.662 177.178 175.510 0.011 0.000 1.030 274 N CA 1.480 54.540 53.050 0.017 0.000 0.849 274 N CB -0.549 37.937 38.487 -0.001 0.000 1.012 274 N HN 0.347 nan 8.380 nan 0.000 0.423 275 H N -0.529 118.506 119.070 -0.058 0.000 2.326 275 H HA -0.045 4.510 4.556 -0.000 0.000 0.301 275 H C 0.921 176.091 175.328 -0.264 0.000 1.081 275 H CA 1.662 57.597 56.048 -0.188 0.000 1.334 275 H CB -0.187 29.404 29.762 -0.284 0.000 1.385 275 H HN 0.228 nan 8.280 nan 0.000 0.504 276 Y N 0.635 120.916 120.300 -0.033 0.000 2.466 276 Y HA 0.190 4.740 4.550 -0.000 0.000 0.272 276 Y C 0.370 176.220 175.900 -0.084 0.000 1.169 276 Y CA 0.111 58.166 58.100 -0.076 0.000 1.285 276 Y CB 0.208 38.665 38.460 -0.005 0.000 1.078 276 Y HN 0.067 nan 8.280 nan 0.000 0.523 277 K N 0.527 120.947 120.400 0.033 0.000 3.150 277 K HA -0.206 4.113 4.320 -0.000 0.000 0.267 277 K C -0.877 175.739 176.600 0.026 0.000 1.028 277 K CA 0.268 56.562 56.287 0.011 0.000 0.753 277 K CB -2.092 30.398 32.500 -0.017 0.000 1.288 277 K HN 0.320 nan 8.250 nan 0.000 0.473 278 L N 0.649 121.898 121.223 0.043 0.000 2.334 278 L HA 0.342 4.681 4.340 -0.000 0.000 0.275 278 L C 1.023 177.940 176.870 0.078 0.000 1.036 278 L CA -0.722 54.123 54.840 0.009 0.000 0.807 278 L CB 1.701 43.709 42.059 -0.085 0.000 1.231 278 L HN 0.265 nan 8.230 nan 0.000 0.438 279 S N 1.225 116.970 115.700 0.075 0.000 2.616 279 S HA 0.417 4.887 4.470 -0.000 0.000 0.277 279 S C -1.874 172.842 174.600 0.192 0.000 1.234 279 S CA -1.270 56.988 58.200 0.096 0.000 1.028 279 S CB 1.473 64.711 63.200 0.064 0.000 0.988 279 S HN 0.446 nan 8.310 nan 0.000 0.522 280 P HA -0.050 nan 4.420 nan 0.000 0.222 280 P C 0.754 178.193 177.300 0.232 0.000 1.147 280 P CA 0.874 64.084 63.100 0.183 0.000 0.790 280 P CB -0.145 31.575 31.700 0.034 0.000 0.780 281 N N 0.207 118.999 118.700 0.153 0.000 2.364 281 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 281 N C 1.098 176.692 175.510 0.141 0.000 1.022 281 N CA 0.936 54.062 53.050 0.125 0.000 0.883 281 N CB -0.508 38.027 38.487 0.080 0.000 0.965 281 N HN 0.215 nan 8.380 nan 0.000 0.438 282 D N -0.268 120.230 120.400 0.164 0.000 2.312 282 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 282 D C -0.047 176.282 176.300 0.049 0.000 0.964 282 D CA 0.490 54.557 54.000 0.112 0.000 0.877 282 D CB -0.009 40.805 40.800 0.023 0.000 0.924 282 D HN 0.139 nan 8.370 nan 0.000 0.515 283 F N 0.505 120.528 119.950 0.123 0.000 2.404 283 F HA 0.507 5.034 4.527 -0.000 0.000 0.345 283 F C 0.710 176.549 175.800 0.066 0.000 1.110 283 F CA -0.673 57.392 58.000 0.108 0.000 1.130 283 F CB 1.399 40.428 39.000 0.048 0.000 1.129 283 F HN -0.235 nan 8.300 nan 0.000 0.500 284 A N 1.668 124.596 122.820 0.181 0.000 2.524 284 A HA 0.532 4.852 4.320 -0.000 0.000 0.286 284 A C -1.493 176.131 177.584 0.067 0.000 1.203 284 A CA -0.757 51.346 52.037 0.109 0.000 0.736 284 A CB 1.078 20.125 19.000 0.079 0.000 1.322 284 A HN 0.499 nan 8.150 nan 0.000 0.424 285 D N 0.767 121.190 120.400 0.038 0.000 2.336 285 D HA 0.323 4.962 4.640 -0.000 0.000 0.249 285 D C -1.547 174.740 176.300 -0.021 0.000 1.213 285 D CA -1.667 52.333 54.000 -0.001 0.000 0.870 285 D CB 1.094 41.896 40.800 0.004 0.000 1.076 285 D HN 0.159 nan 8.370 nan 0.000 0.483 286 P HA -0.040 nan 4.420 nan 0.000 0.245 286 P C 0.906 178.171 177.300 -0.057 0.000 1.212 286 P CA 0.528 63.507 63.100 -0.201 0.000 0.774 286 P CB 0.047 31.277 31.700 -0.782 0.000 0.999 287 T N -2.393 112.132 114.554 -0.047 0.000 3.081 287 T HA 0.133 4.483 4.350 -0.000 0.000 0.255 287 T C 1.140 175.852 174.700 0.019 0.000 1.113 287 T CA -0.171 61.918 62.100 -0.017 0.000 1.082 287 T CB -0.667 68.179 68.868 -0.037 0.000 0.939 287 T HN 0.167 nan 8.240 nan 0.000 0.506 288 I N -1.522 119.068 120.570 0.033 0.000 2.910 288 I HA 0.564 4.734 4.170 -0.000 0.000 0.310 288 I C -0.246 175.909 176.117 0.064 0.000 1.043 288 I CA -1.580 59.745 61.300 0.041 0.000 1.053 288 I CB 1.811 39.827 38.000 0.027 0.000 1.242 288 I HN -0.097 nan 8.210 nan 0.000 0.452 289 Q N 2.765 122.596 119.800 0.052 0.000 2.337 289 Q HA 0.325 4.665 4.340 -0.000 0.000 0.270 289 Q C -0.591 175.437 176.000 0.045 0.000 1.002 289 Q CA 0.001 55.834 55.803 0.051 0.000 0.888 289 Q CB 0.748 29.507 28.738 0.035 0.000 1.222 289 Q HN 0.905 nan 8.270 nan 0.000 0.400 290 S N 1.918 117.644 115.700 0.044 0.000 2.618 290 S HA 0.255 4.725 4.470 -0.000 0.000 0.277 290 S C 0.089 174.695 174.600 0.011 0.000 1.138 290 S CA -0.822 57.396 58.200 0.030 0.000 0.844 290 S CB 1.747 64.972 63.200 0.041 0.000 1.127 290 S HN 0.797 nan 8.310 nan 0.000 0.474 291 Q N 0.578 120.379 119.800 0.003 0.000 2.302 291 Q HA 0.162 4.502 4.340 -0.000 0.000 0.202 291 Q C 0.421 176.409 176.000 -0.020 0.000 0.936 291 Q CA 0.749 56.546 55.803 -0.010 0.000 0.886 291 Q CB 0.213 28.946 28.738 -0.008 0.000 0.986 291 Q HN 0.848 nan 8.270 nan 0.000 0.487 292 S N -0.132 115.559 115.700 -0.015 0.000 2.549 292 S HA 0.331 4.801 4.470 -0.000 0.000 0.297 292 S C -0.406 174.171 174.600 -0.038 0.000 1.115 292 S CA -0.960 57.224 58.200 -0.026 0.000 1.059 292 S CB 2.173 65.365 63.200 -0.013 0.000 1.046 292 S HN 0.055 nan 8.310 nan 0.000 0.506 293 E N 0.816 120.973 120.200 -0.071 0.000 2.392 293 E HA 0.358 4.708 4.350 -0.000 0.000 0.264 293 E C -0.232 176.301 176.600 -0.112 0.000 1.024 293 E CA -0.138 56.195 56.400 -0.111 0.000 0.903 293 E CB 0.447 30.052 29.700 -0.158 0.000 0.963 293 E HN 0.678 nan 8.360 nan 0.000 0.432 294 I N -0.676 119.834 120.570 -0.099 0.000 3.042 294 I HA 0.409 4.579 4.170 -0.000 0.000 0.310 294 I C -1.244 174.722 176.117 -0.251 0.000 1.117 294 I CA -1.147 60.090 61.300 -0.104 0.000 1.003 294 I CB 1.267 39.294 38.000 0.045 0.000 1.228 294 I HN 0.299 nan 8.210 nan 0.000 0.443 295 Y N 2.198 122.378 120.300 -0.200 0.000 2.308 295 Y HA 0.759 5.309 4.550 -0.000 0.000 0.329 295 Y C 0.458 176.234 175.900 -0.206 0.000 1.111 295 Y CA -0.226 57.663 58.100 -0.351 0.000 1.179 295 Y CB 1.722 39.580 38.460 -1.004 0.000 1.201 295 Y HN 0.797 nan 8.280 nan 0.000 0.483 296 A N 2.366 125.254 122.820 0.114 0.000 2.475 296 A HA 0.858 5.177 4.320 -0.000 0.000 0.301 296 A C -1.707 175.929 177.584 0.086 0.000 1.059 296 A CA -0.718 51.378 52.037 0.098 0.000 0.710 296 A CB 1.262 20.151 19.000 -0.186 0.000 1.288 296 A HN 0.474 nan 8.150 nan 0.000 0.408 297 V N 0.902 120.856 119.914 0.068 0.000 2.656 297 V HA 0.902 5.022 4.120 -0.000 0.000 0.307 297 V C 0.583 176.586 176.094 -0.152 0.000 1.051 297 V CA 0.418 62.675 62.300 -0.070 0.000 0.893 297 V CB 1.548 33.376 31.823 0.009 0.000 0.999 297 V HN 1.653 nan 8.190 nan 0.000 0.426 298 G N 3.308 111.956 108.800 -0.253 0.000 2.554 298 G HA2 0.581 4.541 3.960 -0.000 0.000 0.306 298 G HA3 0.581 4.541 3.960 -0.000 0.000 0.306 298 G C -1.728 173.008 174.900 -0.273 0.000 1.320 298 G CA -0.893 44.074 45.100 -0.221 0.000 0.800 298 G HN 0.649 nan 8.290 nan 0.000 0.481 299 R N 0.087 120.455 120.500 -0.221 0.000 2.393 299 R HA 0.514 4.854 4.340 -0.000 0.000 0.310 299 R C -0.367 175.792 176.300 -0.235 0.000 0.968 299 R CA -0.798 55.161 56.100 -0.234 0.000 0.867 299 R CB 0.897 31.106 30.300 -0.153 0.000 1.124 299 R HN 0.316 nan 8.270 nan 0.000 0.450 300 I N 6.481 126.864 120.570 -0.313 0.000 2.505 300 I HA 0.039 4.209 4.170 -0.000 0.000 0.287 300 I C 0.457 176.459 176.117 -0.192 0.000 1.104 300 I CA 0.326 61.456 61.300 -0.282 0.000 1.387 300 I CB 0.350 38.114 38.000 -0.393 0.000 1.404 300 I HN 0.422 nan 8.210 nan 0.000 0.528 301 V N 6.182 126.006 119.914 -0.150 0.000 3.074 301 V HA 0.736 4.856 4.120 -0.000 0.000 0.314 301 V C -2.757 173.226 176.094 -0.185 0.000 1.117 301 V CA -2.378 59.832 62.300 -0.151 0.000 1.014 301 V CB 1.861 33.622 31.823 -0.103 0.000 1.057 301 V HN 0.416 nan 8.190 nan 0.000 0.438 302 P HA 0.277 nan 4.420 nan 0.000 0.274 302 P C -0.302 176.902 177.300 -0.160 0.000 1.237 302 P CA 0.083 62.996 63.100 -0.312 0.000 0.793 302 P CB 0.571 31.835 31.700 -0.727 0.000 0.977 303 D N -1.377 118.973 120.400 -0.083 0.000 2.347 303 D HA -0.037 4.603 4.640 -0.000 0.000 0.215 303 D C 0.182 176.472 176.300 -0.017 0.000 0.976 303 D CA 0.684 54.655 54.000 -0.048 0.000 0.884 303 D CB -0.122 40.658 40.800 -0.033 0.000 0.915 303 D HN 0.220 nan 8.370 nan 0.000 0.526 304 S N -0.087 115.625 115.700 0.020 0.000 2.526 304 S HA 0.451 4.921 4.470 -0.000 0.000 0.293 304 S C -2.154 172.535 174.600 0.148 0.000 1.092 304 S CA -1.539 56.703 58.200 0.070 0.000 0.980 304 S CB 2.064 65.321 63.200 0.094 0.000 1.048 304 S HN -0.233 nan 8.310 nan 0.000 0.483 305 P HA 0.041 nan 4.420 nan 0.000 0.223 305 P C 0.332 177.787 177.300 0.259 0.000 1.151 305 P CA 0.843 64.063 63.100 0.200 0.000 0.787 305 P CB -0.409 31.355 31.700 0.107 0.000 0.788 306 T N -1.652 113.005 114.554 0.172 0.000 3.154 306 T HA 0.469 4.819 4.350 -0.000 0.000 0.381 306 T C -0.372 174.372 174.700 0.073 0.000 1.368 306 T CA -0.883 61.244 62.100 0.044 0.000 1.155 306 T CB -0.833 68.040 68.868 0.009 0.000 1.120 306 T HN 0.098 nan 8.240 nan 0.000 0.570 307 Y N -0.533 119.767 120.300 0.000 0.000 2.409 307 Y HA 0.682 5.232 4.550 -0.000 0.000 0.339 307 Y C 0.225 176.126 175.900 0.002 0.000 1.033 307 Y CA -1.800 56.304 58.100 0.007 0.000 1.094 307 Y CB 0.563 39.028 38.460 0.009 0.000 1.210 307 Y HN 0.417 nan 8.280 nan 0.000 0.456 308 D N 2.090 122.569 120.400 0.131 0.000 2.667 308 D HA -0.080 4.559 4.640 -0.000 0.000 0.226 308 D C 0.608 176.964 176.300 0.094 0.000 1.137 308 D CA 0.683 54.735 54.000 0.087 0.000 0.855 308 D CB 0.988 41.867 40.800 0.132 0.000 1.194 308 D HN 0.739 nan 8.370 nan 0.000 0.492 309 K N 1.504 121.886 120.400 -0.030 0.000 2.152 309 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 309 K C 0.104 176.613 176.600 -0.152 0.000 1.048 309 K CA 0.724 56.921 56.287 -0.150 0.000 0.933 309 K CB 0.023 32.323 32.500 -0.333 0.000 0.721 309 K HN 0.364 nan 8.250 nan 0.000 0.447 310 F N 1.249 121.249 119.950 0.084 0.000 2.361 310 F HA 0.313 4.839 4.527 -0.000 0.000 0.364 310 F C -0.028 175.819 175.800 0.077 0.000 1.117 310 F CA -0.995 57.047 58.000 0.071 0.000 1.071 310 F CB 0.574 39.601 39.000 0.046 0.000 1.188 310 F HN -0.194 nan 8.300 nan 0.000 0.464 311 L N 4.009 125.413 121.223 0.302 0.000 2.375 311 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 311 L C -0.410 176.550 176.870 0.151 0.000 1.058 311 L CA -0.818 54.133 54.840 0.185 0.000 0.803 311 L CB 1.481 43.619 42.059 0.131 0.000 1.212 311 L HN 0.617 nan 8.230 nan 0.000 0.451 312 N N -0.245 118.518 118.700 0.106 0.000 2.831 312 N HA 0.489 5.229 4.740 -0.000 0.000 0.276 312 N C -2.586 172.968 175.510 0.073 0.000 1.416 312 N CA -1.770 51.325 53.050 0.074 0.000 0.799 312 N CB 0.334 38.850 38.487 0.049 0.000 1.554 312 N HN 0.063 nan 8.380 nan 0.000 0.541 313 P HA -0.012 nan 4.420 nan 0.000 0.231 313 P C -0.145 177.198 177.300 0.072 0.000 1.158 313 P CA 1.118 64.254 63.100 0.058 0.000 0.763 313 P CB 0.169 31.874 31.700 0.008 0.000 0.805 314 E N -1.406 118.834 120.200 0.067 0.000 2.474 314 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 314 E C 0.733 177.396 176.600 0.106 0.000 1.039 314 E CA 0.196 56.645 56.400 0.081 0.000 0.881 314 E CB -0.083 29.650 29.700 0.056 0.000 0.970 314 E HN 0.165 nan 8.360 nan 0.000 0.486 315 S N -0.348 115.407 115.700 0.091 0.000 2.835 315 S HA 0.370 4.840 4.470 -0.000 0.000 0.248 315 S C -0.151 174.477 174.600 0.046 0.000 1.070 315 S CA -0.614 57.631 58.200 0.076 0.000 1.090 315 S CB -0.140 63.107 63.200 0.078 0.000 0.978 315 S HN -0.018 nan 8.310 nan 0.000 0.510 316 L N 1.097 122.354 121.223 0.056 0.000 2.333 316 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 316 L C -0.172 176.702 176.870 0.007 0.000 1.010 316 L CA -0.528 54.329 54.840 0.028 0.000 0.818 316 L CB 2.252 44.363 42.059 0.088 0.000 1.306 316 L HN 0.202 nan 8.230 nan 0.000 0.430 317 S N 1.368 117.045 115.700 -0.037 0.000 2.667 317 S HA 0.675 5.144 4.470 -0.000 0.000 0.292 317 S C -1.287 173.280 174.600 -0.054 0.000 1.126 317 S CA -0.555 57.616 58.200 -0.049 0.000 0.881 317 S CB 2.421 65.573 63.200 -0.079 0.000 1.132 317 S HN 0.372 nan 8.310 nan 0.000 0.492 318 L N 2.109 123.303 121.223 -0.048 0.000 2.313 318 L HA 0.539 4.879 4.340 -0.000 0.000 0.283 318 L C -0.291 176.520 176.870 -0.098 0.000 1.013 318 L CA -0.146 54.651 54.840 -0.072 0.000 0.816 318 L CB 1.242 43.283 42.059 -0.030 0.000 1.236 318 L HN 0.756 nan 8.230 nan 0.000 0.419 319 E N 2.912 123.047 120.200 -0.109 0.000 2.200 319 E HA 0.402 4.752 4.350 -0.000 0.000 0.283 319 E C -0.775 175.761 176.600 -0.106 0.000 1.015 319 E CA -0.547 55.796 56.400 -0.094 0.000 0.819 319 E CB 0.918 30.570 29.700 -0.079 0.000 1.081 319 E HN 0.731 nan 8.360 nan 0.000 0.397 320 T N 1.142 115.641 114.554 -0.092 0.000 2.934 320 T HA 0.362 4.712 4.350 -0.000 0.000 0.283 320 T C 0.527 175.183 174.700 -0.074 0.000 1.005 320 T CA -0.721 61.326 62.100 -0.088 0.000 1.041 320 T CB 1.411 70.231 68.868 -0.080 0.000 1.042 320 T HN 0.464 nan 8.240 nan 0.000 0.505 321 S N 1.107 116.765 115.700 -0.071 0.000 2.596 321 S HA 0.206 4.676 4.470 -0.000 0.000 0.260 321 S C 1.306 175.874 174.600 -0.054 0.000 1.336 321 S CA -0.814 57.347 58.200 -0.065 0.000 0.993 321 S CB 0.450 63.608 63.200 -0.069 0.000 0.923 321 S HN 0.787 nan 8.310 nan 0.000 0.567 322 R N 0.061 120.531 120.500 -0.050 0.000 2.096 322 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 322 R C 2.293 178.571 176.300 -0.037 0.000 1.127 322 R CA 1.929 58.004 56.100 -0.041 0.000 0.968 322 R CB -0.446 29.830 30.300 -0.040 0.000 0.861 322 R HN 0.675 nan 8.270 nan 0.000 0.440 323 M N -0.764 118.811 119.600 -0.041 0.000 2.334 323 M HA 0.040 4.520 4.480 -0.000 0.000 0.266 323 M C 2.288 178.570 176.300 -0.029 0.000 1.082 323 M CA 1.243 56.522 55.300 -0.035 0.000 1.141 323 M CB -0.058 32.517 32.600 -0.042 0.000 1.380 323 M HN 0.311 nan 8.290 nan 0.000 0.440 324 G N 0.120 108.899 108.800 -0.035 0.000 2.404 324 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.215 324 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.215 324 G C 1.112 176.000 174.900 -0.020 0.000 1.174 324 G CA 1.018 46.104 45.100 -0.024 0.000 0.780 324 G HN 0.559 nan 8.290 nan 0.000 0.537 325 G N -1.176 107.605 108.800 -0.032 0.000 5.253 325 G HA2 0.374 4.334 3.960 -0.000 0.000 0.238 325 G HA3 0.374 4.334 3.960 -0.000 0.000 0.238 325 G C 0.289 175.172 174.900 -0.030 0.000 0.867 325 G CA 0.382 45.463 45.100 -0.031 0.000 0.717 325 G HN 0.839 nan 8.290 nan 0.000 0.405 326 V N -0.401 119.497 119.914 -0.027 0.000 4.935 326 V HA -0.267 3.852 4.120 -0.000 0.000 0.273 326 V C 2.047 178.125 176.094 -0.028 0.000 0.517 326 V CA 1.465 63.750 62.300 -0.024 0.000 0.745 326 V CB -1.944 29.868 31.823 -0.018 0.000 0.647 326 V HN 2.024 nan 8.190 nan 0.000 1.220 327 G N -0.882 107.897 108.800 -0.035 0.000 2.189 327 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 327 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 327 G C 0.319 175.197 174.900 -0.038 0.000 0.975 327 G CA 0.636 45.713 45.100 -0.037 0.000 0.644 327 G HN 0.813 nan 8.290 nan 0.000 0.537 328 R N 0.197 120.674 120.500 -0.038 0.000 2.694 328 R HA 0.460 4.799 4.340 -0.000 0.000 0.268 328 R C 0.658 176.926 176.300 -0.053 0.000 1.061 328 R CA 0.077 56.153 56.100 -0.040 0.000 1.133 328 R CB 0.371 30.650 30.300 -0.035 0.000 1.020 328 R HN 0.331 nan 8.270 nan 0.000 0.475 329 R N 0.822 121.291 120.500 -0.053 0.000 2.532 329 R HA 0.449 4.789 4.340 -0.000 0.000 0.295 329 R C -1.045 175.209 176.300 -0.077 0.000 0.968 329 R CA -0.724 55.337 56.100 -0.066 0.000 0.916 329 R CB 2.066 32.330 30.300 -0.059 0.000 1.124 329 R HN 0.249 nan 8.270 nan 0.000 0.463 330 V N 3.343 123.205 119.914 -0.086 0.000 2.638 330 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 330 V C -0.392 175.634 176.094 -0.114 0.000 1.052 330 V CA -0.976 61.266 62.300 -0.097 0.000 0.885 330 V CB 1.828 33.618 31.823 -0.056 0.000 0.999 330 V HN 0.713 nan 8.190 nan 0.000 0.424 331 R N 5.202 125.558 120.500 -0.239 0.000 2.585 331 R HA 0.280 4.620 4.340 -0.000 0.000 0.275 331 R C -0.678 175.570 176.300 -0.087 0.000 1.018 331 R CA 0.101 56.016 56.100 -0.310 0.000 1.072 331 R CB 0.271 30.037 30.300 -0.889 0.000 0.953 331 R HN 0.602 nan 8.270 nan 0.000 0.419 332 L N 2.349 123.607 121.223 0.058 0.000 2.289 332 L HA 0.178 4.518 4.340 -0.000 0.000 0.285 332 L C -0.074 176.935 176.870 0.231 0.000 1.049 332 L CA -0.613 54.320 54.840 0.154 0.000 0.804 332 L CB 1.395 43.521 42.059 0.112 0.000 1.195 332 L HN 0.569 nan 8.230 nan 0.000 0.428 333 D N 4.135 124.649 120.400 0.189 0.000 2.412 333 D HA 0.262 4.902 4.640 -0.000 0.000 0.224 333 D C 0.171 176.457 176.300 -0.023 0.000 1.093 333 D CA -0.210 53.841 54.000 0.085 0.000 0.850 333 D CB 0.941 41.751 40.800 0.018 0.000 1.046 333 D HN 0.375 nan 8.370 nan 0.000 0.507 334 L N 3.018 124.235 121.223 -0.010 0.000 2.741 334 L HA 0.097 4.437 4.340 -0.000 0.000 0.237 334 L C 1.987 178.819 176.870 -0.063 0.000 1.178 334 L CA -0.083 54.731 54.840 -0.042 0.000 0.973 334 L CB -0.121 41.944 42.059 0.010 0.000 1.255 334 L HN 0.404 nan 8.230 nan 0.000 0.498 335 S N -0.744 114.914 115.700 -0.069 0.000 2.419 335 S HA -0.158 4.311 4.470 -0.000 0.000 0.233 335 S C 1.622 176.175 174.600 -0.078 0.000 1.016 335 S CA 0.663 58.819 58.200 -0.073 0.000 0.974 335 S CB -0.074 63.077 63.200 -0.081 0.000 0.786 335 S HN 0.424 nan 8.310 nan 0.000 0.492 336 Q N 0.742 120.487 119.800 -0.092 0.000 2.365 336 Q HA 0.369 4.709 4.340 -0.000 0.000 0.203 336 Q C -0.451 175.500 176.000 -0.081 0.000 0.929 336 Q CA 0.099 55.848 55.803 -0.090 0.000 0.948 336 Q CB 0.399 29.072 28.738 -0.108 0.000 1.043 336 Q HN 0.445 nan 8.270 nan 0.000 0.505 337 V N 2.198 122.064 119.914 -0.079 0.000 2.407 337 V HA 0.248 4.367 4.120 -0.000 0.000 0.291 337 V C 0.587 176.638 176.094 -0.072 0.000 1.018 337 V CA -0.539 61.719 62.300 -0.070 0.000 0.842 337 V CB 1.630 33.409 31.823 -0.072 0.000 0.996 337 V HN 0.208 nan 8.190 nan 0.000 0.426 338 N N 2.576 121.240 118.700 -0.061 0.000 2.325 338 N HA 0.105 4.845 4.740 -0.000 0.000 0.182 338 N C -0.003 175.467 175.510 -0.066 0.000 1.088 338 N CA 0.166 53.180 53.050 -0.060 0.000 0.879 338 N CB 1.005 39.464 38.487 -0.048 0.000 0.983 338 N HN 0.605 nan 8.380 nan 0.000 0.471 339 E N 1.244 121.403 120.200 -0.070 0.000 2.244 339 E HA 0.394 4.744 4.350 -0.000 0.000 0.260 339 E C -0.859 175.673 176.600 -0.113 0.000 0.884 339 E CA -0.582 55.773 56.400 -0.074 0.000 0.777 339 E CB 2.050 31.726 29.700 -0.041 0.000 1.197 339 E HN 0.072 nan 8.360 nan 0.000 0.416 340 L N -0.624 120.494 121.223 -0.174 0.000 2.653 340 L HA 0.711 5.051 4.340 -0.000 0.000 0.257 340 L C -0.937 175.762 176.870 -0.286 0.000 0.969 340 L CA -0.628 54.020 54.840 -0.320 0.000 0.869 340 L CB 2.065 43.731 42.059 -0.655 0.000 1.439 340 L HN 0.232 nan 8.230 nan 0.000 0.414 341 S N 1.378 116.941 115.700 -0.227 0.000 2.733 341 S HA 0.885 5.355 4.470 -0.000 0.000 0.294 341 S C -1.563 173.191 174.600 0.257 0.000 1.149 341 S CA -0.275 57.942 58.200 0.029 0.000 1.034 341 S CB 0.319 63.669 63.200 0.250 0.000 1.015 341 S HN 0.478 nan 8.310 nan 0.000 0.486 342 F N 3.910 123.962 119.950 0.169 0.000 2.598 342 F HA 0.822 5.348 4.527 -0.000 0.000 0.327 342 F C -0.183 175.641 175.800 0.039 0.000 1.057 342 F CA -1.738 56.300 58.000 0.063 0.000 0.957 342 F CB 1.674 40.685 39.000 0.018 0.000 1.278 342 F HN 0.649 nan 8.300 nan 0.000 0.484 343 F N -0.422 119.561 119.950 0.054 0.000 2.668 343 F HA 0.691 5.218 4.527 -0.000 0.000 0.309 343 F C -1.912 173.840 175.800 -0.080 0.000 1.117 343 F CA -1.539 56.421 58.000 -0.067 0.000 0.951 343 F CB 0.656 39.526 39.000 -0.217 0.000 1.323 343 F HN 0.126 nan 8.300 nan 0.000 0.451 344 L N 3.374 124.641 121.223 0.074 0.000 2.534 344 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 344 L C 1.132 178.022 176.870 0.033 0.000 1.178 344 L CA 1.447 56.275 54.840 -0.020 0.000 0.907 344 L CB 0.065 42.131 42.059 0.012 0.000 1.164 344 L HN 1.129 nan 8.230 nan 0.000 0.482 345 G N 2.103 110.844 108.800 -0.097 0.000 2.213 345 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.226 345 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.226 345 G C 0.438 175.183 174.900 -0.259 0.000 0.992 345 G CA 0.113 45.213 45.100 -0.001 0.000 0.632 345 G HN 0.591 nan 8.290 nan 0.000 0.511 346 Q N 1.062 120.360 119.800 -0.836 0.000 2.300 346 Q HA 0.374 4.714 4.340 -0.000 0.000 0.280 346 Q C 0.250 175.902 176.000 -0.580 0.000 1.033 346 Q CA -0.125 55.078 55.803 -1.000 0.000 0.903 346 Q CB 0.195 27.996 28.738 -1.562 0.000 1.195 346 Q HN 0.319 nan 8.270 nan 0.000 0.386 347 I N 5.513 125.780 120.570 -0.506 0.000 2.365 347 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 347 I C 0.274 176.034 176.117 -0.595 0.000 1.004 347 I CA -0.262 60.727 61.300 -0.518 0.000 1.311 347 I CB 0.493 38.143 38.000 -0.583 0.000 1.401 347 I HN 0.466 nan 8.210 nan 0.000 0.491 348 V N 2.573 122.135 119.914 -0.586 0.000 3.130 348 V HA 1.015 5.135 4.120 -0.000 0.000 0.310 348 V C -0.502 175.184 176.094 -0.681 0.000 1.158 348 V CA -0.907 60.987 62.300 -0.676 0.000 1.029 348 V CB 1.862 33.113 31.823 -0.953 0.000 1.057 348 V HN 0.851 nan 8.190 nan 0.000 0.436 349 A N 2.075 124.531 122.820 -0.606 0.000 2.374 349 A HA 0.956 5.276 4.320 -0.000 0.000 0.305 349 A C -1.453 175.960 177.584 -0.285 0.000 1.053 349 A CA -0.342 51.472 52.037 -0.372 0.000 0.726 349 A CB 1.126 20.077 19.000 -0.080 0.000 1.229 349 A HN 0.815 nan 8.150 nan 0.000 0.431 350 F N 0.561 120.547 119.950 0.061 0.000 2.577 350 F HA 0.610 5.137 4.527 -0.000 0.000 0.318 350 F C 0.311 176.155 175.800 0.073 0.000 1.065 350 F CA -1.042 57.015 58.000 0.095 0.000 0.929 350 F CB 2.386 41.506 39.000 0.199 0.000 1.237 350 F HN 0.525 nan 8.300 nan 0.000 0.468 351 K N 0.819 121.338 120.400 0.199 0.000 2.244 351 K HA 0.774 5.094 4.320 -0.000 0.000 0.260 351 K C -0.302 176.271 176.600 -0.044 0.000 0.951 351 K CA -0.351 55.875 56.287 -0.102 0.000 0.826 351 K CB 1.578 33.872 32.500 -0.343 0.000 1.108 351 K HN 0.928 nan 8.250 nan 0.000 0.433 352 G N 2.148 110.910 108.800 -0.065 0.000 2.341 352 G HA2 0.274 4.234 3.960 -0.000 0.000 0.299 352 G HA3 0.274 4.234 3.960 -0.000 0.000 0.299 352 G C -1.962 172.674 174.900 -0.440 0.000 1.274 352 G CA -0.694 44.175 45.100 -0.385 0.000 0.853 352 G HN 0.465 nan 8.290 nan 0.000 0.493 353 K N -0.123 119.784 120.400 -0.822 0.000 2.543 353 K HA 0.413 4.733 4.320 -0.000 0.000 0.255 353 K C -1.581 174.800 176.600 -0.365 0.000 0.934 353 K CA -0.828 55.240 56.287 -0.365 0.000 0.810 353 K CB 1.840 34.215 32.500 -0.207 0.000 1.315 353 K HN 0.430 nan 8.250 nan 0.000 0.433 354 N N 3.433 122.138 118.700 0.009 0.000 2.521 354 N HA 0.197 4.937 4.740 -0.000 0.000 0.236 354 N C 0.277 175.805 175.510 0.030 0.000 1.067 354 N CA 0.141 53.246 53.050 0.092 0.000 0.939 354 N CB 1.339 39.972 38.487 0.243 0.000 1.201 354 N HN 0.709 nan 8.380 nan 0.000 0.511 355 A N 3.853 126.665 122.820 -0.013 0.000 1.873 355 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 355 A C 1.404 178.991 177.584 0.006 0.000 1.186 355 A CA 1.669 53.694 52.037 -0.019 0.000 0.616 355 A CB -0.185 18.790 19.000 -0.042 0.000 0.823 355 A HN 0.771 nan 8.150 nan 0.000 0.442 356 N N -3.639 115.076 118.700 0.025 0.000 2.159 356 N HA 0.354 5.093 4.740 -0.000 0.000 0.217 356 N C 0.791 176.331 175.510 0.049 0.000 1.223 356 N CA 1.185 54.254 53.050 0.031 0.000 0.896 356 N CB 0.675 39.174 38.487 0.021 0.000 1.064 356 N HN 0.718 nan 8.380 nan 0.000 0.518 357 G N 0.060 108.900 108.800 0.066 0.000 2.278 357 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.210 357 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.210 357 G C 0.382 175.327 174.900 0.075 0.000 1.000 357 G CA 0.306 45.444 45.100 0.063 0.000 0.635 357 G HN 0.315 nan 8.290 nan 0.000 0.495 358 D N -0.557 119.913 120.400 0.118 0.000 2.367 358 D HA 0.351 4.991 4.640 -0.000 0.000 0.207 358 D C 0.045 176.410 176.300 0.108 0.000 1.034 358 D CA 0.568 54.647 54.000 0.132 0.000 0.861 358 D CB 0.436 41.378 40.800 0.237 0.000 0.943 358 D HN 0.488 nan 8.370 nan 0.000 0.515 359 Y N -0.971 119.355 120.300 0.043 0.000 2.552 359 Y HA 0.304 4.854 4.550 -0.000 0.000 0.337 359 Y C -1.336 174.621 175.900 0.095 0.000 1.094 359 Y CA -1.310 56.822 58.100 0.053 0.000 1.028 359 Y CB 1.973 40.439 38.460 0.010 0.000 1.321 359 Y HN -0.294 nan 8.280 nan 0.000 0.456 360 F N 2.523 122.526 119.950 0.088 0.000 2.388 360 F HA 0.490 5.017 4.527 -0.000 0.000 0.358 360 F C -0.175 175.624 175.800 -0.002 0.000 1.122 360 F CA -0.388 57.627 58.000 0.026 0.000 1.056 360 F CB 0.922 39.922 39.000 -0.000 0.000 1.155 360 F HN 0.352 nan 8.300 nan 0.000 0.461 361 T N 6.173 120.390 114.554 -0.562 0.000 2.749 361 T HA 0.299 4.649 4.350 -0.000 0.000 0.295 361 T C -0.273 174.016 174.700 -0.685 0.000 0.936 361 T CA -0.384 61.444 62.100 -0.453 0.000 1.060 361 T CB 0.876 69.555 68.868 -0.315 0.000 0.904 361 T HN 0.310 nan 8.240 nan 0.000 0.500 362 V N 5.126 124.776 119.914 -0.440 0.000 2.432 362 V HA 0.168 4.288 4.120 -0.000 0.000 0.271 362 V C 0.914 176.849 176.094 -0.266 0.000 1.046 362 V CA -0.244 61.812 62.300 -0.406 0.000 0.945 362 V CB 0.815 32.317 31.823 -0.535 0.000 0.992 362 V HN 0.876 nan 8.190 nan 0.000 0.471 363 N N 2.088 120.654 118.700 -0.224 0.000 2.402 363 N HA 0.056 4.796 4.740 -0.000 0.000 0.174 363 N C 0.203 175.662 175.510 -0.085 0.000 1.027 363 N CA 0.496 53.455 53.050 -0.152 0.000 0.891 363 N CB 0.395 38.784 38.487 -0.163 0.000 1.016 363 N HN 0.750 nan 8.380 nan 0.000 0.439 364 S N -0.435 115.240 115.700 -0.042 0.000 2.570 364 S HA 0.507 4.977 4.470 -0.000 0.000 0.270 364 S C -1.199 173.487 174.600 0.143 0.000 1.149 364 S CA -0.956 57.260 58.200 0.027 0.000 0.837 364 S CB 1.516 64.723 63.200 0.012 0.000 1.124 364 S HN -0.007 nan 8.310 nan 0.000 0.465 365 I N 1.905 122.589 120.570 0.190 0.000 2.321 365 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 365 I C -0.577 175.640 176.117 0.166 0.000 0.998 365 I CA -0.770 60.723 61.300 0.322 0.000 1.227 365 I CB 1.124 39.336 38.000 0.352 0.000 1.368 365 I HN 0.481 nan 8.210 nan 0.000 0.466 366 L N 8.577 129.860 121.223 0.101 0.000 2.325 366 L HA 0.313 4.653 4.340 -0.000 0.000 0.284 366 L C -2.122 174.784 176.870 0.061 0.000 1.089 366 L CA -1.804 53.018 54.840 -0.031 0.000 0.836 366 L CB -0.105 41.788 42.059 -0.278 0.000 1.184 366 L HN 0.263 nan 8.230 nan 0.000 0.444 367 P HA 0.062 nan 4.420 nan 0.000 0.267 367 P C -0.223 177.110 177.300 0.055 0.000 1.205 367 P CA -0.181 62.962 63.100 0.072 0.000 0.765 367 P CB 0.443 32.182 31.700 0.064 0.000 0.828 368 L N 5.412 126.582 121.223 -0.089 0.000 2.499 368 L HA 0.139 4.478 4.340 -0.000 0.000 0.273 368 L C -1.581 175.102 176.870 -0.311 0.000 1.195 368 L CA -1.521 53.232 54.840 -0.144 0.000 0.882 368 L CB -0.264 41.665 42.059 -0.216 0.000 1.133 368 L HN 0.244 nan 8.230 nan 0.000 0.483 369 P HA 0.089 nan 4.420 nan 0.000 0.275 369 P C -1.049 176.033 177.300 -0.364 0.000 1.228 369 P CA -0.309 62.482 63.100 -0.516 0.000 0.786 369 P CB 0.444 31.628 31.700 -0.860 0.000 0.927 370 Y N 2.311 122.554 120.300 -0.095 0.000 2.497 370 Y HA 0.163 4.713 4.550 -0.000 0.000 0.334 370 Y C -1.160 174.738 175.900 -0.003 0.000 1.199 370 Y CA -1.473 56.617 58.100 -0.016 0.000 1.425 370 Y CB -1.001 37.460 38.460 0.001 0.000 1.291 370 Y HN 0.329 nan 8.280 nan 0.000 0.562 371 P HA 0.019 nan 4.420 nan 0.000 0.269 371 P C -0.738 176.650 177.300 0.147 0.000 1.215 371 P CA -0.237 62.950 63.100 0.144 0.000 0.780 371 P CB 0.532 32.373 31.700 0.234 0.000 0.898 372 N N -0.339 118.416 118.700 0.091 0.000 2.344 372 N HA 0.115 4.855 4.740 -0.000 0.000 0.236 372 N C 0.018 175.652 175.510 0.208 0.000 1.279 372 N CA 0.226 53.348 53.050 0.120 0.000 0.882 372 N CB 0.218 38.756 38.487 0.085 0.000 1.110 372 N HN 0.335 nan 8.380 nan 0.000 0.436 373 S N 1.168 116.954 115.700 0.142 0.000 2.578 373 S HA 0.386 4.856 4.470 -0.000 0.000 0.283 373 S C -2.280 172.266 174.600 -0.090 0.000 1.195 373 S CA -1.144 57.077 58.200 0.036 0.000 1.050 373 S CB 1.263 64.441 63.200 -0.037 0.000 1.012 373 S HN 0.418 nan 8.310 nan 0.000 0.511 374 P HA 0.241 nan 4.420 nan 0.000 0.272 374 P C -0.700 176.150 177.300 -0.751 0.000 1.223 374 P CA -0.316 62.193 63.100 -0.985 0.000 0.784 374 P CB 0.511 31.186 31.700 -1.709 0.000 0.923 375 V N -1.010 118.619 119.914 -0.475 0.000 3.074 375 V HA 0.854 4.974 4.120 -0.000 0.000 0.314 375 V C -0.452 175.695 176.094 0.088 0.000 1.117 375 V CA -0.780 61.385 62.300 -0.226 0.000 1.014 375 V CB 1.914 33.689 31.823 -0.080 0.000 1.057 375 V HN 0.555 nan 8.190 nan 0.000 0.438 376 S N 0.556 116.417 115.700 0.268 0.000 2.569 376 S HA 0.748 5.218 4.470 -0.000 0.000 0.280 376 S C -0.147 174.624 174.600 0.284 0.000 1.111 376 S CA -0.175 58.224 58.200 0.331 0.000 0.887 376 S CB 1.965 65.432 63.200 0.445 0.000 1.095 376 S HN 1.373 nan 8.310 nan 0.000 0.476 377 T N -0.735 113.943 114.554 0.206 0.000 2.849 377 T HA 0.328 4.678 4.350 -0.000 0.000 0.284 377 T C 1.531 176.324 174.700 0.156 0.000 1.004 377 T CA -0.028 62.187 62.100 0.191 0.000 1.021 377 T CB 0.739 69.673 68.868 0.110 0.000 1.013 377 T HN 0.576 nan 8.240 nan 0.000 0.527 378 S N 0.893 116.688 115.700 0.158 0.000 2.368 378 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 378 S C 2.051 176.628 174.600 -0.040 0.000 1.030 378 S CA 1.084 59.293 58.200 0.015 0.000 0.999 378 S CB -0.834 62.405 63.200 0.065 0.000 0.844 378 S HN 0.777 nan 8.310 nan 0.000 0.459 379 Q N 1.342 121.127 119.800 -0.024 0.000 2.061 379 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 379 Q C 2.280 178.187 176.000 -0.156 0.000 0.984 379 Q CA 2.033 57.793 55.803 -0.072 0.000 0.846 379 Q CB -0.278 28.429 28.738 -0.051 0.000 0.902 379 Q HN 0.741 nan 8.270 nan 0.000 0.421 380 E N -0.125 119.979 120.200 -0.160 0.000 2.077 380 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 380 E C 1.928 178.210 176.600 -0.529 0.000 0.989 380 E CA 1.022 57.198 56.400 -0.373 0.000 0.800 380 E CB -0.097 29.509 29.700 -0.156 0.000 0.746 380 E HN 0.315 nan 8.360 nan 0.000 0.452 381 L N 0.719 121.862 121.223 -0.132 0.000 2.141 381 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 381 L C 2.478 179.321 176.870 -0.045 0.000 1.094 381 L CA 1.060 55.922 54.840 0.036 0.000 0.763 381 L CB -0.182 41.880 42.059 0.004 0.000 0.908 381 L HN 0.128 nan 8.230 nan 0.000 0.437 382 Q N -0.235 119.495 119.800 -0.115 0.000 2.079 382 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 382 Q C 2.090 178.024 176.000 -0.110 0.000 0.974 382 Q CA 1.528 57.275 55.803 -0.095 0.000 0.840 382 Q CB -0.019 28.667 28.738 -0.087 0.000 0.898 382 Q HN 0.516 nan 8.270 nan 0.000 0.430 383 E N 0.052 120.123 120.200 -0.214 0.000 2.038 383 E HA -0.186 4.163 4.350 -0.000 0.000 0.195 383 E C 1.715 178.242 176.600 -0.123 0.000 1.000 383 E CA 1.146 57.412 56.400 -0.223 0.000 0.803 383 E CB -0.137 29.345 29.700 -0.363 0.000 0.750 383 E HN 0.247 nan 8.360 nan 0.000 0.448 384 F N 1.401 121.321 119.950 -0.049 0.000 2.120 384 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 384 F C 2.567 178.328 175.800 -0.066 0.000 1.095 384 F CA 1.388 59.350 58.000 -0.063 0.000 1.249 384 F CB -0.925 38.030 39.000 -0.075 0.000 0.995 384 F HN 0.075 nan 8.300 nan 0.000 0.480 385 Q N 0.082 119.950 119.800 0.113 0.000 2.084 385 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 385 Q C 2.385 178.396 176.000 0.019 0.000 0.978 385 Q CA 1.643 57.470 55.803 0.041 0.000 0.844 385 Q CB -0.265 28.476 28.738 0.005 0.000 0.898 385 Q HN 0.364 nan 8.270 nan 0.000 0.426 386 A N 1.152 123.975 122.820 0.004 0.000 1.902 386 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 386 A C 1.720 179.311 177.584 0.011 0.000 1.181 386 A CA 1.667 53.703 52.037 -0.002 0.000 0.623 386 A CB -0.762 18.227 19.000 -0.020 0.000 0.818 386 A HN 0.480 nan 8.150 nan 0.000 0.443 387 N N 0.394 119.111 118.700 0.029 0.000 2.060 387 N HA -0.165 4.575 4.740 -0.000 0.000 0.195 387 N C 1.428 176.952 175.510 0.024 0.000 1.028 387 N CA 1.702 54.773 53.050 0.034 0.000 0.861 387 N CB -0.582 37.942 38.487 0.063 0.000 1.029 387 N HN 0.540 nan 8.380 nan 0.000 0.428 388 L N 0.410 121.641 121.223 0.013 0.000 2.492 388 L HA 0.096 4.436 4.340 -0.000 0.000 0.223 388 L C -0.112 176.778 176.870 0.034 0.000 1.132 388 L CA 0.149 54.996 54.840 0.012 0.000 0.850 388 L CB -0.363 41.680 42.059 -0.028 0.000 0.966 388 L HN 0.146 nan 8.230 nan 0.000 0.454 389 E N 0.179 120.391 120.200 0.020 0.000 2.271 389 E HA -0.269 4.081 4.350 -0.000 0.000 0.223 389 E C 1.154 177.762 176.600 0.013 0.000 1.223 389 E CA 0.069 56.478 56.400 0.014 0.000 0.704 389 E CB -1.471 28.238 29.700 0.014 0.000 1.194 389 E HN 0.664 nan 8.360 nan 0.000 0.375 390 G N -0.120 108.685 108.800 0.009 0.000 4.655 390 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.220 390 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.220 390 G C 0.554 175.462 174.900 0.013 0.000 1.403 390 G CA 0.920 46.024 45.100 0.007 0.000 0.931 390 G HN 1.322 nan 8.290 nan 0.000 0.654 391 S N 1.117 116.832 115.700 0.026 0.000 2.555 391 S HA 0.382 4.852 4.470 -0.000 0.000 0.264 391 S C 0.742 175.370 174.600 0.047 0.000 1.378 391 S CA 1.030 59.255 58.200 0.042 0.000 0.996 391 S CB 0.653 63.891 63.200 0.064 0.000 0.869 391 S HN 2.296 nan 8.310 nan 0.000 0.546 392 S N 1.138 116.875 115.700 0.062 0.000 2.687 392 S HA 0.612 5.082 4.470 -0.000 0.000 0.283 392 S C -0.420 174.236 174.600 0.094 0.000 1.170 392 S CA -1.070 57.160 58.200 0.050 0.000 1.008 392 S CB 0.873 64.098 63.200 0.041 0.000 1.026 392 S HN 0.941 nan 8.310 nan 0.000 0.541 393 L N 0.974 122.213 121.223 0.026 0.000 2.305 393 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 393 L C -0.471 176.487 176.870 0.147 0.000 1.085 393 L CA 0.205 55.036 54.840 -0.014 0.000 0.813 393 L CB 0.571 42.565 42.059 -0.108 0.000 1.157 393 L HN 0.773 nan 8.230 nan 0.000 0.436 394 K N 4.067 124.662 120.400 0.326 0.000 2.463 394 K HA 0.677 4.997 4.320 -0.000 0.000 0.255 394 K C -1.649 175.077 176.600 0.211 0.000 0.942 394 K CA -0.658 55.769 56.287 0.234 0.000 0.814 394 K CB 2.115 34.718 32.500 0.172 0.000 1.122 394 K HN 0.417 nan 8.250 nan 0.000 0.425 395 V N 4.990 125.013 119.914 0.181 0.000 2.588 395 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 395 V C -0.371 175.834 176.094 0.186 0.000 1.042 395 V CA -0.846 61.549 62.300 0.158 0.000 0.877 395 V CB 1.755 33.681 31.823 0.172 0.000 0.996 395 V HN 0.669 nan 8.190 nan 0.000 0.425 396 I N 4.242 124.913 120.570 0.168 0.000 2.460 396 I HA 0.646 4.815 4.170 -0.000 0.000 0.298 396 I C -0.838 175.430 176.117 0.252 0.000 0.989 396 I CA -0.878 60.568 61.300 0.242 0.000 1.173 396 I CB 2.171 40.304 38.000 0.222 0.000 1.338 396 I HN 0.284 nan 8.210 nan 0.000 0.456 397 V N 3.573 123.680 119.914 0.323 0.000 2.638 397 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 397 V C -0.133 176.168 176.094 0.345 0.000 1.052 397 V CA -0.509 61.986 62.300 0.325 0.000 0.885 397 V CB 1.972 34.002 31.823 0.346 0.000 0.999 397 V HN 0.900 nan 8.190 nan 0.000 0.424 398 T N 0.365 115.121 114.554 0.336 0.000 2.901 398 T HA 0.772 5.122 4.350 -0.000 0.000 0.293 398 T C -0.786 174.114 174.700 0.333 0.000 1.084 398 T CA -0.656 61.629 62.100 0.307 0.000 1.008 398 T CB 1.888 70.886 68.868 0.216 0.000 1.170 398 T HN 0.692 nan 8.240 nan 0.000 0.509 399 C N 1.062 120.445 119.300 0.138 0.000 2.609 399 C HA 0.876 5.336 4.460 -0.000 0.000 0.313 399 C C 1.181 175.905 174.990 -0.443 0.000 1.175 399 C CA -0.829 58.176 59.018 -0.022 0.000 1.434 399 C CB 1.014 28.702 27.740 -0.087 0.000 2.005 399 C HN 1.326 nan 8.230 nan 0.000 0.471 400 G N 2.473 110.914 108.800 -0.597 0.000 2.651 400 G HA2 0.504 4.464 3.960 -0.000 0.000 0.260 400 G HA3 0.504 4.464 3.960 -0.000 0.000 0.260 400 G C -2.788 171.872 174.900 -0.400 0.000 1.216 400 G CA -0.505 44.090 45.100 -0.841 0.000 0.913 400 G HN 0.513 nan 8.290 nan 0.000 0.535 401 P HA 0.136 nan 4.420 nan 0.000 0.269 401 P C -0.616 176.497 177.300 -0.311 0.000 1.215 401 P CA 0.121 63.055 63.100 -0.276 0.000 0.780 401 P CB 0.427 32.014 31.700 -0.187 0.000 0.898 402 Y N 0.474 120.840 120.300 0.110 0.000 2.462 402 Y HA 0.259 4.809 4.550 -0.000 0.000 0.253 402 Y C 0.776 176.907 175.900 0.385 0.000 1.095 402 Y CA 0.080 58.354 58.100 0.291 0.000 1.283 402 Y CB 0.030 38.699 38.460 0.347 0.000 1.138 402 Y HN 0.243 nan 8.280 nan 0.000 0.522 403 F N -1.320 118.833 119.950 0.338 0.000 2.577 403 F HA 0.909 5.436 4.527 -0.000 0.000 0.318 403 F C 0.031 175.932 175.800 0.168 0.000 1.065 403 F CA -2.458 55.670 58.000 0.213 0.000 0.929 403 F CB 0.439 39.526 39.000 0.145 0.000 1.237 403 F HN -0.199 nan 8.300 nan 0.000 0.468 404 A N 1.785 124.776 122.820 0.286 0.000 2.387 404 A HA 0.208 4.528 4.320 -0.000 0.000 0.251 404 A C 0.819 178.489 177.584 0.143 0.000 1.113 404 A CA -0.219 51.903 52.037 0.141 0.000 0.794 404 A CB -0.120 18.947 19.000 0.112 0.000 1.069 404 A HN 0.902 nan 8.150 nan 0.000 0.506 405 N N 0.168 118.841 118.700 -0.046 0.000 2.331 405 N HA -0.081 4.659 4.740 -0.000 0.000 0.180 405 N C 0.552 175.970 175.510 -0.154 0.000 1.019 405 N CA 1.540 54.417 53.050 -0.287 0.000 0.881 405 N CB -0.020 38.314 38.487 -0.256 0.000 0.972 405 N HN 0.771 nan 8.380 nan 0.000 0.435 406 D N -1.227 119.164 120.400 -0.016 0.000 2.402 406 D HA 0.052 4.692 4.640 -0.000 0.000 0.216 406 D C -0.161 176.158 176.300 0.031 0.000 1.128 406 D CA -0.334 53.674 54.000 0.013 0.000 0.833 406 D CB -0.366 40.441 40.800 0.012 0.000 0.971 406 D HN 0.278 nan 8.370 nan 0.000 0.503 407 N N -1.188 117.508 118.700 -0.006 0.000 3.364 407 N HA 0.337 5.077 4.740 -0.000 0.000 0.294 407 N C -1.363 173.940 175.510 -0.345 0.000 1.562 407 N CA -0.918 52.103 53.050 -0.048 0.000 0.862 407 N CB -0.066 38.468 38.487 0.079 0.000 1.691 407 N HN -0.117 nan 8.380 nan 0.000 0.572 408 F N -0.653 119.340 119.950 0.071 0.000 2.835 408 F HA 0.438 4.965 4.527 -0.000 0.000 0.342 408 F C 0.755 176.437 175.800 -0.197 0.000 1.202 408 F CA -0.676 57.183 58.000 -0.235 0.000 1.240 408 F CB 0.507 39.410 39.000 -0.162 0.000 1.005 408 F HN 0.475 nan 8.300 nan 0.000 0.507 409 S N 1.210 116.952 115.700 0.070 0.000 2.505 409 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 409 S C 0.510 175.164 174.600 0.090 0.000 1.274 409 S CA -0.269 57.974 58.200 0.072 0.000 1.053 409 S CB 0.513 63.772 63.200 0.098 0.000 0.919 409 S HN 0.471 nan 8.310 nan 0.000 0.490 410 L N 4.603 125.839 121.223 0.022 0.000 2.965 410 L HA 0.277 4.617 4.340 -0.000 0.000 0.254 410 L C 1.594 178.514 176.870 0.083 0.000 1.220 410 L CA -0.046 54.815 54.840 0.034 0.000 1.023 410 L CB -0.068 41.897 42.059 -0.156 0.000 1.355 410 L HN 0.694 nan 8.230 nan 0.000 0.545 411 E N 0.437 120.695 120.200 0.097 0.000 2.085 411 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 411 E C 1.971 178.670 176.600 0.166 0.000 0.994 411 E CA 1.170 57.632 56.400 0.104 0.000 0.801 411 E CB 0.061 29.812 29.700 0.085 0.000 0.743 411 E HN 0.278 nan 8.360 nan 0.000 0.453 412 L N 0.794 122.151 121.223 0.225 0.000 2.046 412 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 412 L C 2.172 179.336 176.870 0.490 0.000 1.077 412 L CA 1.249 56.273 54.840 0.307 0.000 0.747 412 L CB -0.397 41.831 42.059 0.282 0.000 0.896 412 L HN 0.163 nan 8.230 nan 0.000 0.432 413 L N -0.836 120.679 121.223 0.487 0.000 2.131 413 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 413 L C 2.404 179.448 176.870 0.291 0.000 1.092 413 L CA 1.673 56.718 54.840 0.341 0.000 0.759 413 L CB -0.598 41.496 42.059 0.058 0.000 0.903 413 L HN 0.419 nan 8.230 nan 0.000 0.435 414 Q N -0.522 119.392 119.800 0.189 0.000 2.050 414 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 414 Q C 2.092 178.178 176.000 0.143 0.000 0.980 414 Q CA 2.016 57.894 55.803 0.124 0.000 0.840 414 Q CB -0.227 28.553 28.738 0.071 0.000 0.898 414 Q HN 0.620 nan 8.270 nan 0.000 0.424 415 E N 0.262 120.569 120.200 0.178 0.000 2.070 415 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 415 E C 1.749 178.472 176.600 0.205 0.000 1.004 415 E CA 1.357 57.858 56.400 0.169 0.000 0.805 415 E CB -0.283 29.527 29.700 0.184 0.000 0.744 415 E HN 0.276 nan 8.360 nan 0.000 0.451 416 F N 1.536 121.586 119.950 0.167 0.000 2.069 416 F HA -0.212 4.314 4.527 -0.000 0.000 0.298 416 F C 2.077 177.907 175.800 0.049 0.000 1.113 416 F CA 1.496 59.587 58.000 0.152 0.000 1.214 416 F CB -0.288 38.908 39.000 0.326 0.000 0.978 416 F HN -0.101 nan 8.300 nan 0.000 0.474 417 I N 0.486 121.035 120.570 -0.035 0.000 2.264 417 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 417 I C 2.091 178.105 176.117 -0.171 0.000 1.111 417 I CA 1.980 63.167 61.300 -0.188 0.000 1.382 417 I CB -0.648 37.349 38.000 -0.006 0.000 1.060 417 I HN 0.258 nan 8.210 nan 0.000 0.418 418 D N -0.124 120.231 120.400 -0.075 0.000 2.144 418 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 418 D C 2.284 178.530 176.300 -0.089 0.000 0.978 418 D CA 1.219 55.184 54.000 -0.059 0.000 0.833 418 D CB 0.136 40.931 40.800 -0.009 0.000 0.961 418 D HN 0.066 nan 8.370 nan 0.000 0.470 419 S N -0.886 114.747 115.700 -0.110 0.000 2.355 419 S HA -0.117 4.352 4.470 -0.000 0.000 0.222 419 S C 2.074 176.568 174.600 -0.177 0.000 1.031 419 S CA 1.273 59.410 58.200 -0.105 0.000 0.993 419 S CB -0.420 62.747 63.200 -0.055 0.000 0.859 419 S HN 0.496 nan 8.310 nan 0.000 0.453 420 I N 0.124 120.485 120.570 -0.348 0.000 2.353 420 I HA -0.052 4.118 4.170 -0.000 0.000 0.248 420 I C 1.864 177.859 176.117 -0.203 0.000 1.119 420 I CA 1.378 62.480 61.300 -0.331 0.000 1.417 420 I CB -0.623 37.053 38.000 -0.540 0.000 1.078 420 I HN 0.081 nan 8.210 nan 0.000 0.421 421 N N 2.029 120.620 118.700 -0.181 0.000 2.120 421 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 421 N C 1.205 176.670 175.510 -0.075 0.000 1.024 421 N CA 1.958 54.942 53.050 -0.111 0.000 0.852 421 N CB -0.629 37.804 38.487 -0.091 0.000 1.003 421 N HN 0.647 nan 8.380 nan 0.000 0.424 422 N N -0.820 117.838 118.700 -0.071 0.000 2.197 422 N HA 0.146 4.885 4.740 -0.000 0.000 0.201 422 N C 0.724 176.211 175.510 -0.039 0.000 1.148 422 N CA 0.047 53.070 53.050 -0.044 0.000 0.883 422 N CB 0.941 39.409 38.487 -0.032 0.000 1.012 422 N HN 0.254 nan 8.380 nan 0.000 0.507 423 E N -0.264 119.908 120.200 -0.047 0.000 3.100 423 E HA 0.134 4.484 4.350 -0.000 0.000 0.191 423 E C 1.320 177.901 176.600 -0.033 0.000 1.097 423 E CA 0.121 56.503 56.400 -0.029 0.000 1.339 423 E CB 0.395 30.087 29.700 -0.013 0.000 1.330 423 E HN -0.072 nan 8.360 nan 0.000 0.511 424 V N 1.419 121.307 119.914 -0.043 0.000 2.323 424 V HA -0.112 4.008 4.120 -0.000 0.000 0.244 424 V C 0.515 176.575 176.094 -0.057 0.000 1.041 424 V CA 1.144 63.427 62.300 -0.029 0.000 1.025 424 V CB -0.603 31.209 31.823 -0.017 0.000 0.656 424 V HN 0.329 nan 8.190 nan 0.000 0.451 425 K N 0.055 120.400 120.400 -0.092 0.000 3.653 425 K HA -0.152 4.168 4.320 -0.000 0.000 0.275 425 K C -2.338 174.165 176.600 -0.162 0.000 0.962 425 K CA 0.222 56.437 56.287 -0.119 0.000 0.773 425 K CB -1.201 31.233 32.500 -0.110 0.000 1.463 425 K HN 0.485 nan 8.250 nan 0.000 0.450 426 P HA 0.075 nan 4.420 nan 0.000 0.278 426 P C 0.086 177.284 177.300 -0.170 0.000 1.258 426 P CA -0.172 62.867 63.100 -0.102 0.000 0.811 426 P CB 0.626 32.316 31.700 -0.016 0.000 1.063 427 H N -1.246 117.811 119.070 -0.021 0.000 2.448 427 H HA 0.151 4.707 4.556 -0.000 0.000 0.292 427 H C 0.346 175.636 175.328 -0.064 0.000 1.035 427 H CA 0.925 56.952 56.048 -0.036 0.000 1.349 427 H CB 0.203 29.949 29.762 -0.027 0.000 1.425 427 H HN 0.018 nan 8.280 nan 0.000 0.539 428 V N 1.018 120.967 119.914 0.058 0.000 2.841 428 V HA 0.240 4.360 4.120 -0.000 0.000 0.310 428 V C -1.309 174.762 176.094 -0.038 0.000 1.090 428 V CA -1.019 61.256 62.300 -0.042 0.000 0.930 428 V CB 2.791 34.558 31.823 -0.093 0.000 1.014 428 V HN 0.019 nan 8.190 nan 0.000 0.425 429 L N 5.395 126.572 121.223 -0.077 0.000 2.356 429 L HA 0.707 5.046 4.340 -0.000 0.000 0.277 429 L C -0.906 175.939 176.870 -0.042 0.000 0.996 429 L CA 0.064 54.894 54.840 -0.017 0.000 0.822 429 L CB 1.384 43.434 42.059 -0.015 0.000 1.256 429 L HN 0.569 nan 8.230 nan 0.000 0.413 430 I N 6.127 126.709 120.570 0.020 0.000 2.362 430 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 430 I C -0.553 175.606 176.117 0.070 0.000 0.994 430 I CA -0.384 60.900 61.300 -0.026 0.000 1.158 430 I CB 1.499 39.491 38.000 -0.013 0.000 1.315 430 I HN 0.575 nan 8.210 nan 0.000 0.451 431 M N 6.395 126.024 119.600 0.049 0.000 2.190 431 M HA 0.471 4.951 4.480 -0.000 0.000 0.312 431 M C -1.134 175.280 176.300 0.190 0.000 0.990 431 M CA -0.417 55.023 55.300 0.233 0.000 0.927 431 M CB 1.874 34.673 32.600 0.331 0.000 1.571 431 M HN 0.286 nan 8.290 nan 0.000 0.427 432 F N 0.834 120.896 119.950 0.187 0.000 2.404 432 F HA 0.611 5.138 4.527 -0.000 0.000 0.339 432 F C 1.238 176.946 175.800 -0.154 0.000 1.105 432 F CA -0.244 57.806 58.000 0.083 0.000 1.087 432 F CB 1.281 40.305 39.000 0.040 0.000 1.143 432 F HN 0.634 nan 8.300 nan 0.000 0.491 433 G N 2.320 111.074 108.800 -0.077 0.000 2.712 433 G HA2 0.324 4.284 3.960 -0.000 0.000 0.258 433 G HA3 0.324 4.284 3.960 -0.000 0.000 0.258 433 G C -2.660 172.131 174.900 -0.182 0.000 1.241 433 G CA -1.088 43.741 45.100 -0.452 0.000 0.923 433 G HN 0.369 nan 8.290 nan 0.000 0.548 434 P HA 0.240 nan 4.420 nan 0.000 0.278 434 P C -0.284 176.846 177.300 -0.283 0.000 1.238 434 P CA -0.243 62.764 63.100 -0.155 0.000 0.794 434 P CB 1.070 32.742 31.700 -0.048 0.000 0.955 435 F N 0.988 120.989 119.950 0.085 0.000 2.202 435 F HA 0.211 4.738 4.527 -0.000 0.000 0.279 435 F C 1.450 177.344 175.800 0.156 0.000 1.077 435 F CA 0.742 58.719 58.000 -0.038 0.000 1.193 435 F CB -0.123 38.635 39.000 -0.404 0.000 1.090 435 F HN 0.059 nan 8.300 nan 0.000 0.516 436 I N 1.947 122.744 120.570 0.378 0.000 2.310 436 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 436 I C -0.594 175.661 176.117 0.229 0.000 1.073 436 I CA -0.363 61.188 61.300 0.418 0.000 1.216 436 I CB -0.156 38.106 38.000 0.436 0.000 1.415 436 I HN 0.089 nan 8.210 nan 0.000 0.480 437 D N 5.455 125.945 120.400 0.149 0.000 2.358 437 D HA 0.002 4.642 4.640 -0.000 0.000 0.258 437 D C 1.038 177.430 176.300 0.152 0.000 1.223 437 D CA -0.123 53.939 54.000 0.103 0.000 0.886 437 D CB 1.220 42.045 40.800 0.043 0.000 1.120 437 D HN 0.416 nan 8.370 nan 0.000 0.482 438 I N 3.662 124.309 120.570 0.128 0.000 2.700 438 I HA -0.200 3.970 4.170 -0.000 0.000 0.261 438 I C 1.974 178.170 176.117 0.132 0.000 1.219 438 I CA 1.416 62.796 61.300 0.132 0.000 1.463 438 I CB -0.057 38.004 38.000 0.102 0.000 1.092 438 I HN 0.519 nan 8.210 nan 0.000 0.452 439 T N -2.878 111.744 114.554 0.113 0.000 3.086 439 T HA 0.021 4.370 4.350 -0.000 0.000 0.250 439 T C 1.051 175.814 174.700 0.105 0.000 1.074 439 T CA -0.298 61.855 62.100 0.089 0.000 0.988 439 T CB -0.747 68.145 68.868 0.040 0.000 0.988 439 T HN 0.344 nan 8.240 nan 0.000 0.530 440 H N 3.620 122.713 119.070 0.039 0.000 3.034 440 H HA 0.071 4.627 4.556 -0.000 0.000 0.324 440 H C -1.549 173.822 175.328 0.071 0.000 1.015 440 H CA -1.110 54.958 56.048 0.033 0.000 1.429 440 H CB 1.474 31.271 29.762 0.059 0.000 1.429 440 H HN 0.073 nan 8.280 nan 0.000 0.585 441 P HA -0.136 nan 4.420 nan 0.000 0.218 441 P C 1.800 179.198 177.300 0.163 0.000 1.149 441 P CA 0.927 64.028 63.100 0.001 0.000 0.817 441 P CB 0.364 32.003 31.700 -0.102 0.000 0.785 442 L N -1.114 120.320 121.223 0.353 0.000 2.109 442 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 442 L C 2.605 179.722 176.870 0.412 0.000 1.086 442 L CA 0.874 55.961 54.840 0.412 0.000 0.760 442 L CB -0.742 41.626 42.059 0.516 0.000 0.910 442 L HN -0.129 nan 8.230 nan 0.000 0.437 443 I N 0.540 121.410 120.570 0.501 0.000 2.179 443 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 443 I C 2.877 179.137 176.117 0.240 0.000 1.088 443 I CA 1.656 63.161 61.300 0.341 0.000 1.357 443 I CB -1.456 36.737 38.000 0.321 0.000 1.051 443 I HN 0.176 nan 8.210 nan 0.000 0.409 444 A N 1.288 124.240 122.820 0.219 0.000 1.877 444 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 444 A C 2.456 180.115 177.584 0.124 0.000 1.186 444 A CA 2.419 54.543 52.037 0.145 0.000 0.620 444 A CB -0.861 18.206 19.000 0.112 0.000 0.822 444 A HN 0.568 nan 8.150 nan 0.000 0.443 445 S N -1.897 113.881 115.700 0.131 0.000 2.522 445 S HA 0.341 4.811 4.470 -0.000 0.000 0.227 445 S C 1.478 176.141 174.600 0.106 0.000 0.986 445 S CA 1.095 59.358 58.200 0.104 0.000 0.929 445 S CB -0.394 62.863 63.200 0.094 0.000 0.769 445 S HN 1.978 nan 8.310 nan 0.000 0.529 446 G N 1.466 110.346 108.800 0.133 0.000 2.153 446 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.252 446 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.252 446 G C -0.000 174.969 174.900 0.116 0.000 0.994 446 G CA 0.283 45.455 45.100 0.121 0.000 0.698 446 G HN 0.576 nan 8.290 nan 0.000 0.521 447 K N 0.557 121.041 120.400 0.140 0.000 2.307 447 K HA 0.449 4.769 4.320 -0.000 0.000 0.240 447 K C 0.378 177.075 176.600 0.162 0.000 1.214 447 K CA -0.031 56.331 56.287 0.125 0.000 1.149 447 K CB 0.122 32.694 32.500 0.120 0.000 1.668 447 K HN 0.335 nan 8.250 nan 0.000 0.314 448 L N 3.689 124.978 121.223 0.110 0.000 2.307 448 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 448 L C -1.705 175.108 176.870 -0.095 0.000 1.023 448 L CA -2.021 52.856 54.840 0.062 0.000 0.810 448 L CB 1.094 43.209 42.059 0.093 0.000 1.231 448 L HN 0.336 nan 8.230 nan 0.000 0.423 449 P HA 0.173 nan 4.420 nan 0.000 0.283 449 P C -0.978 175.965 177.300 -0.595 0.000 1.278 449 P CA -0.753 62.097 63.100 -0.416 0.000 0.834 449 P CB 0.900 32.314 31.700 -0.477 0.000 1.150 450 N N 0.622 119.084 118.700 -0.397 0.000 2.483 450 N HA 0.035 4.775 4.740 -0.000 0.000 0.264 450 N C -1.089 174.099 175.510 -0.537 0.000 1.197 450 N CA 0.028 52.891 53.050 -0.313 0.000 0.927 450 N CB -0.047 38.348 38.487 -0.153 0.000 1.065 450 N HN 0.183 nan 8.380 nan 0.000 0.461 451 F N 5.131 124.979 119.950 -0.170 0.000 2.313 451 F HA 0.346 4.872 4.527 -0.000 0.000 0.369 451 F C -1.247 174.369 175.800 -0.308 0.000 1.109 451 F CA -2.032 55.752 58.000 -0.360 0.000 1.132 451 F CB 1.641 40.248 39.000 -0.655 0.000 1.291 451 F HN 0.472 nan 8.300 nan 0.000 0.496 452 P HA -0.165 nan 4.420 nan 0.000 0.230 452 P C 1.184 178.430 177.300 -0.091 0.000 1.158 452 P CA 0.828 63.879 63.100 -0.081 0.000 0.769 452 P CB 0.131 31.785 31.700 -0.076 0.000 0.807 453 Q N -0.872 118.805 119.800 -0.204 0.000 2.403 453 Q HA 0.028 4.368 4.340 -0.000 0.000 0.203 453 Q C -0.499 175.479 176.000 -0.037 0.000 0.932 453 Q CA 0.456 56.155 55.803 -0.173 0.000 0.945 453 Q CB -0.282 28.313 28.738 -0.238 0.000 1.045 453 Q HN 0.143 nan 8.270 nan 0.000 0.511 454 F N 1.360 121.317 119.950 0.012 0.000 2.444 454 F HA 0.396 4.923 4.527 -0.000 0.000 0.342 454 F C 1.247 177.043 175.800 -0.006 0.000 1.121 454 F CA -2.037 55.951 58.000 -0.019 0.000 0.997 454 F CB 1.745 40.726 39.000 -0.032 0.000 1.130 454 F HN -0.109 nan 8.300 nan 0.000 0.454 455 K N 1.100 121.605 120.400 0.175 0.000 2.026 455 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 455 K C 0.034 176.684 176.600 0.084 0.000 1.048 455 K CA 1.337 57.678 56.287 0.090 0.000 0.929 455 K CB 0.090 32.618 32.500 0.047 0.000 0.713 455 K HN 0.625 nan 8.250 nan 0.000 0.439 456 T N 2.259 116.856 114.554 0.072 0.000 2.786 456 T HA 0.200 4.550 4.350 -0.000 0.000 0.283 456 T C -1.112 173.630 174.700 0.069 0.000 0.992 456 T CA -0.826 61.303 62.100 0.049 0.000 0.954 456 T CB 1.718 70.589 68.868 0.005 0.000 0.934 456 T HN 0.087 nan 8.240 nan 0.000 0.440 457 Q N 3.812 123.675 119.800 0.103 0.000 2.361 457 Q HA 0.210 4.550 4.340 -0.000 0.000 0.276 457 Q C -2.109 173.930 176.000 0.064 0.000 1.022 457 Q CA -1.898 53.997 55.803 0.152 0.000 0.898 457 Q CB 0.187 29.010 28.738 0.142 0.000 1.246 457 Q HN 0.406 nan 8.270 nan 0.000 0.410 458 P HA 0.121 nan 4.420 nan 0.000 0.275 458 P C -0.354 176.964 177.300 0.031 0.000 1.227 458 P CA -0.064 63.027 63.100 -0.014 0.000 0.781 458 P CB 0.841 32.507 31.700 -0.057 0.000 0.906 459 K N 0.075 120.483 120.400 0.014 0.000 2.354 459 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 459 K C 0.756 177.374 176.600 0.030 0.000 1.038 459 K CA 0.425 56.727 56.287 0.025 0.000 1.052 459 K CB 0.430 32.939 32.500 0.014 0.000 0.861 459 K HN 0.641 nan 8.250 nan 0.000 0.535 460 T N -3.598 110.973 114.554 0.027 0.000 2.816 460 T HA 0.330 4.680 4.350 -0.000 0.000 0.299 460 T C 0.797 175.526 174.700 0.049 0.000 1.230 460 T CA -0.868 61.253 62.100 0.035 0.000 1.007 460 T CB 1.099 69.979 68.868 0.020 0.000 1.289 460 T HN -0.137 nan 8.240 nan 0.000 0.508 461 L N 0.374 121.638 121.223 0.068 0.000 2.141 461 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 461 L C 2.238 179.168 176.870 0.099 0.000 1.094 461 L CA 1.182 56.082 54.840 0.101 0.000 0.763 461 L CB -0.489 41.641 42.059 0.119 0.000 0.908 461 L HN 0.711 nan 8.230 nan 0.000 0.437 462 D N 0.338 120.770 120.400 0.054 0.000 2.117 462 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 462 D C 2.043 178.375 176.300 0.054 0.000 0.987 462 D CA 1.242 55.264 54.000 0.037 0.000 0.829 462 D CB 0.007 40.800 40.800 -0.011 0.000 0.961 462 D HN 0.440 nan 8.370 nan 0.000 0.460 463 E N 0.136 120.344 120.200 0.014 0.000 2.150 463 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 463 E C 2.076 178.631 176.600 -0.076 0.000 0.985 463 E CA 0.120 56.498 56.400 -0.037 0.000 0.814 463 E CB -0.005 29.664 29.700 -0.052 0.000 0.752 463 E HN 0.098 nan 8.360 nan 0.000 0.466 464 L N 0.511 121.722 121.223 -0.020 0.000 2.083 464 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 464 L C 2.009 178.877 176.870 -0.003 0.000 1.083 464 L CA 1.495 56.298 54.840 -0.061 0.000 0.752 464 L CB -0.577 41.501 42.059 0.032 0.000 0.899 464 L HN 0.059 nan 8.230 nan 0.000 0.433 465 F N -0.371 119.577 119.950 -0.004 0.000 2.102 465 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 465 F C 2.108 177.886 175.800 -0.037 0.000 1.105 465 F CA 1.842 59.876 58.000 0.057 0.000 1.239 465 F CB -0.224 38.769 39.000 -0.013 0.000 0.991 465 F HN 0.046 nan 8.300 nan 0.000 0.474 466 L N 0.038 121.286 121.223 0.042 0.000 2.131 466 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 466 L C 2.237 178.933 176.870 -0.290 0.000 1.092 466 L CA 1.577 56.355 54.840 -0.102 0.000 0.759 466 L CB -0.665 41.352 42.059 -0.071 0.000 0.903 466 L HN 0.115 nan 8.230 nan 0.000 0.435 467 K N -0.756 119.384 120.400 -0.433 0.000 2.262 467 K HA -0.031 4.289 4.320 -0.000 0.000 0.200 467 K C 1.847 178.063 176.600 -0.640 0.000 1.049 467 K CA 0.569 56.401 56.287 -0.758 0.000 0.979 467 K CB 0.170 31.823 32.500 -1.411 0.000 0.773 467 K HN 0.080 nan 8.250 nan 0.000 0.474 468 L N -0.844 120.123 121.223 -0.428 0.000 2.286 468 L HA 0.180 4.520 4.340 -0.000 0.000 0.203 468 L C 1.472 178.103 176.870 -0.399 0.000 1.068 468 L CA 1.333 56.001 54.840 -0.287 0.000 0.811 468 L CB 0.078 41.974 42.059 -0.272 0.000 0.989 468 L HN -0.034 nan 8.230 nan 0.000 0.467 469 F N -1.150 118.474 119.950 -0.542 0.000 2.343 469 F HA 0.007 4.534 4.527 -0.000 0.000 0.286 469 F C 2.322 177.766 175.800 -0.592 0.000 1.057 469 F CA 1.203 58.817 58.000 -0.643 0.000 1.365 469 F CB -0.604 37.680 39.000 -1.193 0.000 1.114 469 F HN -0.140 nan 8.300 nan 0.000 0.545 470 T N 1.470 115.742 114.554 -0.471 0.000 2.665 470 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 470 T C -0.714 173.848 174.700 -0.229 0.000 1.035 470 T CA 1.765 63.663 62.100 -0.335 0.000 1.151 470 T CB -1.396 67.315 68.868 -0.262 0.000 0.862 470 T HN 0.089 nan 8.240 nan 0.000 0.438 471 P HA 0.109 nan 4.420 nan 0.000 0.221 471 P C 1.264 178.499 177.300 -0.107 0.000 1.150 471 P CA 0.786 63.803 63.100 -0.137 0.000 0.800 471 P CB -0.162 31.466 31.700 -0.119 0.000 0.787 472 I N -1.487 119.008 120.570 -0.125 0.000 2.339 472 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 472 I C 2.296 178.391 176.117 -0.035 0.000 1.096 472 I CA 0.796 62.046 61.300 -0.084 0.000 1.408 472 I CB -0.522 37.405 38.000 -0.122 0.000 1.092 472 I HN -0.175 nan 8.210 nan 0.000 0.423 473 L N 0.687 121.884 121.223 -0.043 0.000 2.079 473 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 473 L C 2.362 179.304 176.870 0.120 0.000 1.081 473 L CA 1.474 56.344 54.840 0.050 0.000 0.752 473 L CB -0.598 41.429 42.059 -0.054 0.000 0.896 473 L HN 0.191 nan 8.230 nan 0.000 0.433 474 K N -0.376 120.009 120.400 -0.024 0.000 2.360 474 K HA -0.161 4.159 4.320 -0.000 0.000 0.201 474 K C 1.859 178.490 176.600 0.052 0.000 1.046 474 K CA 1.727 58.025 56.287 0.018 0.000 0.940 474 K CB -0.244 32.221 32.500 -0.058 0.000 0.748 474 K HN 0.496 nan 8.250 nan 0.000 0.465 475 T N -1.374 113.198 114.554 0.030 0.000 3.100 475 T HA 0.134 4.484 4.350 -0.000 0.000 0.253 475 T C 0.756 175.458 174.700 0.002 0.000 1.118 475 T CA -0.212 61.891 62.100 0.005 0.000 1.058 475 T CB -0.300 68.562 68.868 -0.010 0.000 0.953 475 T HN -0.039 nan 8.240 nan 0.000 0.515 476 I N 3.090 123.684 120.570 0.039 0.000 2.710 476 I HA 0.050 4.220 4.170 -0.000 0.000 0.286 476 I C 1.027 177.101 176.117 -0.071 0.000 1.181 476 I CA -0.223 61.063 61.300 -0.025 0.000 1.430 476 I CB 0.550 38.528 38.000 -0.037 0.000 1.367 476 I HN 0.215 nan 8.210 nan 0.000 0.577 477 S N 7.692 123.329 115.700 -0.105 0.000 2.558 477 S HA 0.066 4.535 4.470 -0.000 0.000 0.291 477 S C -1.468 173.023 174.600 -0.182 0.000 1.306 477 S CA -0.907 57.212 58.200 -0.134 0.000 1.056 477 S CB 0.679 63.818 63.200 -0.101 0.000 0.836 477 S HN 0.403 nan 8.310 nan 0.000 0.504 478 P HA -0.036 nan 4.420 nan 0.000 0.226 478 P C 0.734 177.896 177.300 -0.231 0.000 1.153 478 P CA 0.903 63.852 63.100 -0.252 0.000 0.777 478 P CB -0.030 31.501 31.700 -0.282 0.000 0.794 479 H N -0.950 118.068 119.070 -0.087 0.000 2.524 479 H HA 0.125 4.680 4.556 -0.000 0.000 0.282 479 H C 0.917 176.180 175.328 -0.109 0.000 1.016 479 H CA 0.389 56.385 56.048 -0.087 0.000 1.270 479 H CB -0.384 29.328 29.762 -0.084 0.000 1.394 479 H HN 0.220 nan 8.280 nan 0.000 0.568 480 I N 2.279 122.821 120.570 -0.047 0.000 2.297 480 I HA 0.054 4.224 4.170 -0.000 0.000 0.291 480 I C 0.649 176.659 176.117 -0.178 0.000 1.033 480 I CA -0.263 60.973 61.300 -0.106 0.000 1.253 480 I CB 0.995 38.912 38.000 -0.139 0.000 1.396 480 I HN -0.018 nan 8.210 nan 0.000 0.476 481 Q N 5.086 124.796 119.800 -0.149 0.000 2.313 481 Q HA 0.211 4.551 4.340 -0.000 0.000 0.266 481 Q C -0.866 174.967 176.000 -0.279 0.000 0.989 481 Q CA 0.177 55.850 55.803 -0.217 0.000 0.890 481 Q CB 0.837 29.476 28.738 -0.164 0.000 1.200 481 Q HN 0.576 nan 8.270 nan 0.000 0.396 482 T N 3.607 117.910 114.554 -0.418 0.000 2.809 482 T HA 0.425 4.775 4.350 -0.000 0.000 0.284 482 T C -0.999 173.517 174.700 -0.307 0.000 0.992 482 T CA -0.533 61.312 62.100 -0.425 0.000 0.957 482 T CB 1.276 69.683 68.868 -0.767 0.000 0.942 482 T HN 0.376 nan 8.240 nan 0.000 0.439 483 V N 5.185 124.967 119.914 -0.221 0.000 2.417 483 V HA 0.499 4.618 4.120 -0.000 0.000 0.291 483 V C -0.333 175.691 176.094 -0.116 0.000 1.024 483 V CA -0.827 61.344 62.300 -0.216 0.000 0.861 483 V CB 1.477 33.072 31.823 -0.380 0.000 0.985 483 V HN 0.725 nan 8.190 nan 0.000 0.436 484 L N 6.291 127.479 121.223 -0.059 0.000 2.296 484 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 484 L C -0.697 176.157 176.870 -0.026 0.000 1.023 484 L CA -0.324 54.527 54.840 0.018 0.000 0.812 484 L CB 1.633 43.690 42.059 -0.004 0.000 1.223 484 L HN 0.470 nan 8.230 nan 0.000 0.421 485 I N 5.247 125.806 120.570 -0.018 0.000 2.436 485 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 485 I C -2.143 174.066 176.117 0.153 0.000 1.010 485 I CA -1.861 59.422 61.300 -0.028 0.000 1.098 485 I CB 2.440 40.275 38.000 -0.275 0.000 1.266 485 I HN 0.371 nan 8.210 nan 0.000 0.434 486 P HA 0.164 nan 4.420 nan 0.000 0.277 486 P C -0.767 176.649 177.300 0.194 0.000 1.271 486 P CA -0.438 62.782 63.100 0.200 0.000 0.795 486 P CB 1.342 33.120 31.700 0.130 0.000 1.101 487 S N -1.518 114.273 115.700 0.151 0.000 2.568 487 S HA 0.338 4.808 4.470 -0.000 0.000 0.302 487 S C 1.230 175.892 174.600 0.103 0.000 1.082 487 S CA -0.024 58.246 58.200 0.116 0.000 1.009 487 S CB 0.476 63.713 63.200 0.063 0.000 1.069 487 S HN 0.549 nan 8.310 nan 0.000 0.500 488 T N 1.002 115.614 114.554 0.097 0.000 3.051 488 T HA 0.047 4.396 4.350 -0.000 0.000 0.269 488 T C 1.080 175.823 174.700 0.072 0.000 1.127 488 T CA 0.885 63.040 62.100 0.093 0.000 1.107 488 T CB -0.420 68.505 68.868 0.094 0.000 0.898 488 T HN 0.691 nan 8.240 nan 0.000 0.517 489 K N 1.062 121.497 120.400 0.058 0.000 2.487 489 K HA 0.108 4.428 4.320 -0.000 0.000 0.192 489 K C 0.149 176.789 176.600 0.067 0.000 1.027 489 K CA 0.003 56.323 56.287 0.055 0.000 1.054 489 K CB 0.171 32.692 32.500 0.035 0.000 0.824 489 K HN 0.388 nan 8.250 nan 0.000 0.510 490 D N 1.157 121.602 120.400 0.074 0.000 2.363 490 D HA -0.003 4.637 4.640 -0.000 0.000 0.263 490 D C 0.928 177.265 176.300 0.061 0.000 1.258 490 D CA 0.081 54.132 54.000 0.084 0.000 0.907 490 D CB 1.413 42.273 40.800 0.099 0.000 1.107 490 D HN 0.151 nan 8.370 nan 0.000 0.495 491 A N 4.088 126.954 122.820 0.078 0.000 1.940 491 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 491 A C 2.127 179.717 177.584 0.009 0.000 1.176 491 A CA 1.115 53.190 52.037 0.064 0.000 0.631 491 A CB -0.604 18.460 19.000 0.107 0.000 0.814 491 A HN 0.792 nan 8.150 nan 0.000 0.446 492 I N -2.948 117.595 120.570 -0.046 0.000 2.614 492 I HA -0.008 4.162 4.170 -0.000 0.000 0.258 492 I C 1.226 177.268 176.117 -0.126 0.000 1.189 492 I CA 0.813 62.016 61.300 -0.162 0.000 1.462 492 I CB -0.430 37.295 38.000 -0.459 0.000 1.092 492 I HN 0.198 nan 8.210 nan 0.000 0.442 493 S N 3.094 118.759 115.700 -0.059 0.000 2.545 493 S HA 0.131 4.601 4.470 -0.000 0.000 0.275 493 S C 0.902 175.488 174.600 -0.023 0.000 1.299 493 S CA -0.479 57.712 58.200 -0.016 0.000 1.048 493 S CB 0.375 63.600 63.200 0.042 0.000 0.938 493 S HN 0.644 nan 8.310 nan 0.000 0.496 494 N N 3.769 122.431 118.700 -0.063 0.000 2.251 494 N HA 0.015 4.754 4.740 -0.000 0.000 0.217 494 N C -0.715 174.622 175.510 -0.289 0.000 1.124 494 N CA -0.120 52.836 53.050 -0.158 0.000 0.843 494 N CB -0.135 38.226 38.487 -0.211 0.000 1.024 494 N HN 0.608 nan 8.380 nan 0.000 0.501 495 H N 0.498 119.561 119.070 -0.011 0.000 2.736 495 H HA 0.421 4.976 4.556 -0.000 0.000 0.271 495 H C -0.438 174.900 175.328 0.016 0.000 1.184 495 H CA -0.484 55.560 56.048 -0.007 0.000 1.378 495 H CB 1.451 31.198 29.762 -0.026 0.000 1.428 495 H HN 0.290 nan 8.280 nan 0.000 0.500 496 A N 2.445 125.324 122.820 0.100 0.000 2.640 496 A HA 0.551 4.871 4.320 -0.000 0.000 0.282 496 A C 0.653 178.303 177.584 0.110 0.000 1.357 496 A CA -0.100 51.993 52.037 0.093 0.000 0.946 496 A CB -0.070 18.968 19.000 0.064 0.000 1.065 496 A HN 0.553 nan 8.150 nan 0.000 0.541 497 A N -0.660 122.238 122.820 0.131 0.000 2.401 497 A HA 0.621 4.941 4.320 -0.000 0.000 0.310 497 A C -1.085 176.604 177.584 0.175 0.000 1.075 497 A CA -0.519 51.606 52.037 0.148 0.000 0.746 497 A CB 0.713 19.797 19.000 0.139 0.000 1.277 497 A HN 0.495 nan 8.150 nan 0.000 0.425 498 Y N 4.137 124.474 120.300 0.062 0.000 2.327 498 Y HA 0.488 5.038 4.550 -0.000 0.000 0.336 498 Y C -2.155 173.811 175.900 0.109 0.000 1.035 498 Y CA -1.842 56.296 58.100 0.063 0.000 1.165 498 Y CB 1.328 39.796 38.460 0.015 0.000 1.181 498 Y HN 0.481 nan 8.280 nan 0.000 0.494 499 P HA 0.067 nan 4.420 nan 0.000 0.278 499 P C -1.667 175.530 177.300 -0.172 0.000 1.238 499 P CA -0.418 62.377 63.100 -0.508 0.000 0.794 499 P CB 1.540 33.002 31.700 -0.396 0.000 0.955 500 Q N 1.630 121.371 119.800 -0.099 0.000 2.330 500 Q HA 0.575 4.915 4.340 -0.000 0.000 0.269 500 Q C -0.715 175.221 176.000 -0.106 0.000 1.022 500 Q CA -0.908 54.874 55.803 -0.035 0.000 0.796 500 Q CB 1.572 30.363 28.738 0.088 0.000 1.271 500 Q HN 0.560 nan 8.270 nan 0.000 0.450 501 A N 2.645 125.316 122.820 -0.248 0.000 2.507 501 A HA 0.273 4.593 4.320 -0.000 0.000 0.235 501 A C 0.213 177.714 177.584 -0.138 0.000 1.070 501 A CA 0.285 52.147 52.037 -0.293 0.000 0.768 501 A CB 0.098 18.715 19.000 -0.639 0.000 1.011 501 A HN 0.911 nan 8.150 nan 0.000 0.502 502 S N 1.448 117.086 115.700 -0.104 0.000 2.584 502 S HA 0.406 4.875 4.470 -0.000 0.000 0.270 502 S C 0.197 174.767 174.600 -0.050 0.000 1.346 502 S CA -0.579 57.586 58.200 -0.059 0.000 1.018 502 S CB -0.042 63.123 63.200 -0.059 0.000 0.899 502 S HN 0.529 nan 8.310 nan 0.000 0.542 503 L N 0.931 122.122 121.223 -0.053 0.000 2.473 503 L HA 0.295 4.635 4.340 -0.000 0.000 0.268 503 L C 0.135 176.954 176.870 -0.085 0.000 1.215 503 L CA -0.282 54.508 54.840 -0.082 0.000 0.823 503 L CB -0.043 41.929 42.059 -0.145 0.000 1.099 503 L HN 0.623 nan 8.230 nan 0.000 0.483 504 I N 1.824 122.338 120.570 -0.093 0.000 2.306 504 I HA 0.163 4.333 4.170 -0.000 0.000 0.288 504 I C 1.310 177.365 176.117 -0.103 0.000 1.036 504 I CA -0.190 61.062 61.300 -0.080 0.000 1.221 504 I CB 1.135 39.099 38.000 -0.059 0.000 1.385 504 I HN 0.630 nan 8.210 nan 0.000 0.472 505 R N 5.793 126.238 120.500 -0.092 0.000 2.103 505 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 505 R C 1.691 177.930 176.300 -0.103 0.000 1.142 505 R CA 1.881 57.920 56.100 -0.102 0.000 0.960 505 R CB 0.085 30.346 30.300 -0.064 0.000 0.858 505 R HN 0.522 nan 8.270 nan 0.000 0.439 506 K N -0.213 120.140 120.400 -0.078 0.000 2.103 506 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 506 K C 2.044 178.599 176.600 -0.076 0.000 1.048 506 K CA 1.536 57.781 56.287 -0.070 0.000 0.930 506 K CB -0.150 32.317 32.500 -0.054 0.000 0.716 506 K HN 0.277 nan 8.250 nan 0.000 0.444 507 A N 0.920 123.691 122.820 -0.081 0.000 2.015 507 A HA -0.057 4.262 4.320 -0.000 0.000 0.219 507 A C 1.868 179.399 177.584 -0.089 0.000 1.163 507 A CA 1.010 52.998 52.037 -0.082 0.000 0.646 507 A CB -0.405 18.543 19.000 -0.087 0.000 0.806 507 A HN 0.173 nan 8.150 nan 0.000 0.448 508 L N -1.208 119.948 121.223 -0.112 0.000 2.554 508 L HA -0.017 4.323 4.340 -0.000 0.000 0.226 508 L C 0.443 177.283 176.870 -0.050 0.000 1.137 508 L CA 0.274 55.075 54.840 -0.064 0.000 0.863 508 L CB -0.517 41.463 42.059 -0.133 0.000 0.985 508 L HN 0.485 nan 8.230 nan 0.000 0.451 509 Q N 0.371 120.116 119.800 -0.092 0.000 2.457 509 Q HA -0.194 4.145 4.340 -0.000 0.000 0.283 509 Q C -0.394 175.508 176.000 -0.164 0.000 1.234 509 Q CA 0.501 56.240 55.803 -0.107 0.000 0.877 509 Q CB -1.802 26.882 28.738 -0.089 0.000 1.250 509 Q HN 0.491 nan 8.270 nan 0.000 0.481 510 L N 1.453 122.539 121.223 -0.228 0.000 2.325 510 L HA 0.486 4.826 4.340 -0.000 0.000 0.279 510 L C -1.649 175.096 176.870 -0.208 0.000 1.054 510 L CA -2.144 52.456 54.840 -0.399 0.000 0.804 510 L CB 0.712 42.333 42.059 -0.729 0.000 1.200 510 L HN -0.092 nan 8.230 nan 0.000 0.436 511 P HA 0.034 nan 4.420 nan 0.000 0.276 511 P C -0.244 177.116 177.300 0.101 0.000 1.230 511 P CA -0.366 62.748 63.100 0.023 0.000 0.776 511 P CB 1.010 32.747 31.700 0.063 0.000 0.888 512 K N 3.526 123.951 120.400 0.041 0.000 2.362 512 K HA -0.126 4.194 4.320 -0.000 0.000 0.200 512 K C 2.051 178.670 176.600 0.031 0.000 1.046 512 K CA 0.580 56.889 56.287 0.036 0.000 0.952 512 K CB 0.013 32.516 32.500 0.004 0.000 0.753 512 K HN 0.350 nan 8.250 nan 0.000 0.466 513 R N 0.902 121.420 120.500 0.030 0.000 2.117 513 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 513 R C 0.725 177.009 176.300 -0.025 0.000 1.143 513 R CA 1.990 58.090 56.100 -0.001 0.000 0.968 513 R CB -0.483 29.809 30.300 -0.013 0.000 0.863 513 R HN 0.321 nan 8.270 nan 0.000 0.444 514 N N -1.381 117.310 118.700 -0.015 0.000 2.110 514 N HA 0.052 4.792 4.740 -0.000 0.000 0.230 514 N C -1.065 174.245 175.510 -0.333 0.000 1.353 514 N CA -0.466 52.483 53.050 -0.169 0.000 0.807 514 N CB 0.007 38.342 38.487 -0.253 0.000 1.244 514 N HN 0.073 nan 8.380 nan 0.000 0.504 515 F N 1.246 121.144 119.950 -0.087 0.000 2.444 515 F HA 0.523 5.050 4.527 -0.000 0.000 0.342 515 F C 0.331 176.064 175.800 -0.111 0.000 1.121 515 F CA -0.816 57.124 58.000 -0.100 0.000 0.997 515 F CB 2.021 40.964 39.000 -0.095 0.000 1.130 515 F HN -0.205 nan 8.300 nan 0.000 0.454 516 K N 3.050 123.447 120.400 -0.004 0.000 2.345 516 K HA 0.580 4.900 4.320 -0.000 0.000 0.255 516 K C -1.618 174.943 176.600 -0.065 0.000 0.934 516 K CA -0.326 55.924 56.287 -0.061 0.000 0.801 516 K CB 1.217 33.625 32.500 -0.153 0.000 1.137 516 K HN 0.668 nan 8.250 nan 0.000 0.424 517 C N 5.757 125.021 119.300 -0.060 0.000 2.307 517 C HA 0.593 5.053 4.460 -0.000 0.000 0.340 517 C C -0.351 174.588 174.990 -0.085 0.000 1.275 517 C CA -0.839 58.137 59.018 -0.071 0.000 1.811 517 C CB -0.261 27.436 27.740 -0.070 0.000 2.372 517 C HN 0.693 nan 8.230 nan 0.000 0.531 518 M N 2.446 121.993 119.600 -0.088 0.000 2.664 518 M HA 0.538 5.018 4.480 -0.000 0.000 0.314 518 M C 0.370 176.654 176.300 -0.027 0.000 1.200 518 M CA -0.350 54.909 55.300 -0.069 0.000 0.916 518 M CB 1.404 33.947 32.600 -0.096 0.000 1.717 518 M HN 0.728 nan 8.290 nan 0.000 0.470 519 A N 1.836 124.652 122.820 -0.006 0.000 2.346 519 A HA 0.411 4.731 4.320 -0.000 0.000 0.252 519 A C -0.079 177.536 177.584 0.053 0.000 1.089 519 A CA -0.233 51.806 52.037 0.002 0.000 0.797 519 A CB -0.020 18.968 19.000 -0.019 0.000 1.047 519 A HN 0.811 nan 8.150 nan 0.000 0.494 520 N N 0.770 119.512 118.700 0.069 0.000 2.564 520 N HA 0.465 5.205 4.740 -0.000 0.000 0.248 520 N C -2.801 172.770 175.510 0.102 0.000 0.986 520 N CA -1.867 51.281 53.050 0.164 0.000 0.921 520 N CB 1.926 40.549 38.487 0.227 0.000 1.136 520 N HN 0.350 nan 8.380 nan 0.000 0.509 521 P HA 0.403 nan 4.420 nan 0.000 0.284 521 P C -1.131 176.230 177.300 0.101 0.000 1.292 521 P CA -0.403 62.791 63.100 0.156 0.000 0.800 521 P CB 1.125 32.916 31.700 0.151 0.000 1.188 522 S N -1.709 114.050 115.700 0.098 0.000 2.570 522 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 522 S C -0.968 173.697 174.600 0.108 0.000 1.149 522 S CA -0.701 57.586 58.200 0.146 0.000 0.837 522 S CB 1.027 64.353 63.200 0.209 0.000 1.124 522 S HN 0.367 nan 8.310 nan 0.000 0.465 523 S N 1.082 116.860 115.700 0.131 0.000 2.526 523 S HA 0.957 5.427 4.470 -0.000 0.000 0.293 523 S C -1.136 173.488 174.600 0.040 0.000 1.092 523 S CA -0.783 57.401 58.200 -0.026 0.000 0.980 523 S CB 0.695 63.951 63.200 0.094 0.000 1.048 523 S HN 0.857 nan 8.310 nan 0.000 0.483 524 F N -0.755 119.203 119.950 0.014 0.000 2.741 524 F HA 0.602 5.129 4.527 -0.000 0.000 0.311 524 F C -1.373 174.353 175.800 -0.124 0.000 1.149 524 F CA -1.378 56.571 58.000 -0.086 0.000 0.930 524 F CB 0.948 39.897 39.000 -0.085 0.000 1.312 524 F HN 0.431 nan 8.300 nan 0.000 0.450 525 Q N 1.819 121.612 119.800 -0.013 0.000 2.274 525 Q HA 0.752 5.092 4.340 -0.000 0.000 0.260 525 Q C -1.243 174.800 176.000 0.071 0.000 0.974 525 Q CA -0.841 54.927 55.803 -0.058 0.000 0.876 525 Q CB 2.856 31.422 28.738 -0.285 0.000 1.297 525 Q HN 0.680 nan 8.270 nan 0.000 0.446 526 I N 3.114 123.740 120.570 0.093 0.000 2.354 526 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 526 I C -0.134 175.868 176.117 -0.192 0.000 1.007 526 I CA -0.543 60.748 61.300 -0.016 0.000 1.167 526 I CB 0.675 38.681 38.000 0.009 0.000 1.320 526 I HN 0.710 nan 8.210 nan 0.000 0.458 527 N N 4.319 122.804 118.700 -0.359 0.000 1.156 527 N HA -0.308 4.432 4.740 -0.000 0.000 0.125 527 N C 1.351 176.070 175.510 -1.319 0.000 0.726 527 N CA 1.982 54.421 53.050 -1.018 0.000 0.887 527 N CB -0.457 37.538 38.487 -0.820 0.000 1.163 527 N HN 0.789 nan 8.380 nan 0.000 0.564 528 E N 1.657 121.052 120.200 -1.342 0.000 2.371 528 E HA 0.021 4.371 4.350 -0.000 0.000 0.194 528 E C 0.545 176.870 176.600 -0.457 0.000 1.012 528 E CA 0.462 56.342 56.400 -0.867 0.000 0.860 528 E CB -0.206 29.004 29.700 -0.817 0.000 0.811 528 E HN 0.685 nan 8.360 nan 0.000 0.502 529 I N 2.752 123.159 120.570 -0.272 0.000 2.505 529 I HA -0.000 4.170 4.170 -0.000 0.000 0.287 529 I C -0.316 175.892 176.117 0.152 0.000 1.104 529 I CA -0.438 60.846 61.300 -0.027 0.000 1.387 529 I CB -0.082 37.919 38.000 0.002 0.000 1.404 529 I HN -0.113 nan 8.210 nan 0.000 0.528 530 Y N 6.702 126.983 120.300 -0.031 0.000 2.393 530 Y HA 0.247 4.797 4.550 -0.000 0.000 0.338 530 Y C -0.057 175.741 175.900 -0.170 0.000 1.029 530 Y CA -0.026 58.057 58.100 -0.028 0.000 1.239 530 Y CB 0.215 38.662 38.460 -0.023 0.000 1.170 530 Y HN 0.294 nan 8.280 nan 0.000 0.515 531 F N 1.456 121.264 119.950 -0.237 0.000 2.421 531 F HA 0.611 5.138 4.527 -0.000 0.000 0.337 531 F C 0.728 176.288 175.800 -0.401 0.000 1.105 531 F CA -0.985 56.787 58.000 -0.380 0.000 1.049 531 F CB 1.813 40.363 39.000 -0.750 0.000 1.139 531 F HN 0.520 nan 8.300 nan 0.000 0.479 532 G N 2.323 111.081 108.800 -0.070 0.000 2.502 532 G HA2 0.521 4.480 3.960 -0.000 0.000 0.311 532 G HA3 0.521 4.480 3.960 -0.000 0.000 0.311 532 G C -1.719 173.088 174.900 -0.155 0.000 1.270 532 G CA -0.442 44.589 45.100 -0.115 0.000 0.948 532 G HN 0.758 nan 8.290 nan 0.000 0.487 533 C N 1.313 120.511 119.300 -0.170 0.000 2.408 533 C HA 0.862 5.322 4.460 -0.000 0.000 0.321 533 C C 0.344 175.362 174.990 0.046 0.000 1.245 533 C CA -0.642 58.436 59.018 0.100 0.000 1.523 533 C CB 0.923 28.847 27.740 0.306 0.000 2.178 533 C HN 0.713 nan 8.230 nan 0.000 0.488 534 S N 1.792 117.586 115.700 0.157 0.000 2.546 534 S HA 0.486 4.956 4.470 -0.000 0.000 0.272 534 S C -0.650 174.083 174.600 0.222 0.000 1.140 534 S CA -0.304 58.022 58.200 0.208 0.000 0.920 534 S CB 0.946 64.243 63.200 0.160 0.000 1.083 534 S HN 0.761 nan 8.310 nan 0.000 0.476 535 N N 3.145 121.987 118.700 0.236 0.000 2.541 535 N HA 0.335 5.075 4.740 -0.000 0.000 0.297 535 N C -1.359 174.128 175.510 -0.038 0.000 1.503 535 N CA 0.008 53.129 53.050 0.119 0.000 0.919 535 N CB 0.575 39.250 38.487 0.313 0.000 1.305 535 N HN 0.359 nan 8.380 nan 0.000 0.501 536 V N 0.082 119.886 119.914 -0.184 0.000 2.604 536 V HA 0.283 4.403 4.120 -0.000 0.000 0.305 536 V C -0.004 176.041 176.094 -0.082 0.000 1.043 536 V CA -1.044 61.060 62.300 -0.326 0.000 0.888 536 V CB 1.954 33.233 31.823 -0.907 0.000 0.995 536 V HN 0.063 nan 8.190 nan 0.000 0.429 537 D N 2.722 123.117 120.400 -0.008 0.000 2.608 537 D HA 0.102 4.741 4.640 -0.000 0.000 0.224 537 D C 1.378 177.810 176.300 0.220 0.000 1.123 537 D CA 0.220 54.290 54.000 0.115 0.000 1.030 537 D CB 0.636 41.481 40.800 0.075 0.000 1.093 537 D HN 0.655 nan 8.370 nan 0.000 0.497 538 T N 1.232 115.920 114.554 0.223 0.000 2.720 538 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 538 T C 1.645 176.273 174.700 -0.120 0.000 1.037 538 T CA 0.990 63.090 62.100 0.001 0.000 1.144 538 T CB -0.289 68.475 68.868 -0.173 0.000 0.864 538 T HN 0.362 nan 8.240 nan 0.000 0.444 539 F N 1.345 121.344 119.950 0.082 0.000 2.269 539 F HA 0.048 4.575 4.527 -0.000 0.000 0.301 539 F C 2.375 178.205 175.800 0.050 0.000 1.082 539 F CA 0.846 58.893 58.000 0.078 0.000 1.360 539 F CB -0.218 38.895 39.000 0.188 0.000 1.041 539 F HN 0.062 nan 8.300 nan 0.000 0.512 540 K N -0.037 120.488 120.400 0.208 0.000 2.137 540 K HA -0.095 4.224 4.320 -0.000 0.000 0.202 540 K C 1.264 177.902 176.600 0.064 0.000 1.052 540 K CA 1.235 57.596 56.287 0.123 0.000 0.961 540 K CB 0.028 32.587 32.500 0.099 0.000 0.741 540 K HN 0.062 nan 8.250 nan 0.000 0.452 541 D N 0.796 121.224 120.400 0.047 0.000 2.249 541 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 541 D C 0.432 176.683 176.300 -0.082 0.000 0.962 541 D CA 0.268 54.278 54.000 0.017 0.000 0.860 541 D CB 0.127 40.994 40.800 0.112 0.000 0.955 541 D HN 0.142 nan 8.370 nan 0.000 0.505 542 L N 2.085 123.198 121.223 -0.184 0.000 2.565 542 L HA 0.022 4.362 4.340 -0.000 0.000 0.275 542 L C -0.105 176.685 176.870 -0.132 0.000 1.137 542 L CA 0.170 54.833 54.840 -0.296 0.000 0.915 542 L CB -0.058 41.696 42.059 -0.508 0.000 1.232 542 L HN -0.308 nan 8.230 nan 0.000 0.473 543 K N 5.740 126.111 120.400 -0.049 0.000 2.292 543 K HA 0.285 4.605 4.320 -0.000 0.000 0.270 543 K C -0.640 176.014 176.600 0.090 0.000 1.062 543 K CA -0.428 55.886 56.287 0.045 0.000 0.916 543 K CB 0.979 33.527 32.500 0.080 0.000 1.166 543 K HN 0.571 nan 8.250 nan 0.000 0.458 544 E N 1.585 121.836 120.200 0.086 0.000 2.331 544 E HA 0.143 4.493 4.350 -0.000 0.000 0.272 544 E C -0.405 176.270 176.600 0.125 0.000 1.036 544 E CA -0.589 55.886 56.400 0.126 0.000 0.864 544 E CB 1.363 31.138 29.700 0.126 0.000 1.035 544 E HN 0.158 nan 8.360 nan 0.000 0.408 545 V N 4.898 124.894 119.914 0.138 0.000 2.383 545 V HA 0.284 4.404 4.120 -0.000 0.000 0.275 545 V C 0.023 176.134 176.094 0.029 0.000 1.036 545 V CA -0.247 62.110 62.300 0.095 0.000 0.889 545 V CB 0.288 32.184 31.823 0.122 0.000 0.985 545 V HN 0.533 nan 8.190 nan 0.000 0.459 546 I N 4.990 125.559 120.570 -0.001 0.000 2.509 546 I HA 0.551 4.721 4.170 -0.000 0.000 0.293 546 I C -0.182 175.895 176.117 -0.066 0.000 1.020 546 I CA -0.722 60.554 61.300 -0.040 0.000 1.088 546 I CB 2.191 40.183 38.000 -0.012 0.000 1.267 546 I HN 0.463 nan 8.210 nan 0.000 0.430 547 K N 3.268 123.607 120.400 -0.101 0.000 2.378 547 K HA 0.778 5.098 4.320 -0.000 0.000 0.252 547 K C -0.666 175.888 176.600 -0.077 0.000 0.931 547 K CA -0.562 55.672 56.287 -0.088 0.000 0.794 547 K CB 2.283 34.716 32.500 -0.111 0.000 1.181 547 K HN 0.902 nan 8.250 nan 0.000 0.425 548 G N 0.747 109.511 108.800 -0.060 0.000 2.742 548 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.686 548 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.686 548 G C 0.446 175.320 174.900 -0.043 0.000 1.220 548 G CA -0.473 44.597 45.100 -0.051 0.000 0.783 548 G HN 0.721 nan 8.290 nan 0.000 0.646 549 G N -0.192 108.585 108.800 -0.038 0.000 2.422 549 G HA2 0.044 4.004 3.960 -0.000 0.000 0.218 549 G HA3 0.044 4.004 3.960 -0.000 0.000 0.218 549 G C 1.787 176.666 174.900 -0.035 0.000 1.146 549 G CA 2.523 47.600 45.100 -0.037 0.000 0.769 549 G HN 1.126 nan 8.290 nan 0.000 0.547 550 T N 0.902 115.439 114.554 -0.028 0.000 2.701 550 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 550 T C 2.678 177.366 174.700 -0.021 0.000 1.040 550 T CA 1.750 63.837 62.100 -0.021 0.000 1.147 550 T CB -0.581 68.279 68.868 -0.013 0.000 0.865 550 T HN 0.268 nan 8.240 nan 0.000 0.426 551 T N 2.083 116.623 114.554 -0.023 0.000 2.684 551 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 551 T C 2.418 177.104 174.700 -0.023 0.000 1.036 551 T CA 1.515 63.604 62.100 -0.018 0.000 1.148 551 T CB -0.520 68.332 68.868 -0.027 0.000 0.863 551 T HN 0.278 nan 8.240 nan 0.000 0.436 552 S N 1.701 117.379 115.700 -0.036 0.000 2.383 552 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 552 S C 2.333 176.890 174.600 -0.071 0.000 1.030 552 S CA 1.435 59.606 58.200 -0.047 0.000 1.002 552 S CB -0.352 62.817 63.200 -0.051 0.000 0.829 552 S HN 0.727 nan 8.310 nan 0.000 0.467 553 S N 0.872 116.529 115.700 -0.072 0.000 2.562 553 S HA 0.175 4.645 4.470 -0.000 0.000 0.221 553 S C 0.672 175.186 174.600 -0.143 0.000 0.975 553 S CA -0.155 57.979 58.200 -0.109 0.000 0.918 553 S CB 0.004 63.156 63.200 -0.079 0.000 0.772 553 S HN 0.333 nan 8.310 nan 0.000 0.531 554 R N 0.273 120.726 120.500 -0.078 0.000 2.726 554 R HA 0.298 4.638 4.340 -0.000 0.000 0.272 554 R C -0.802 175.445 176.300 -0.089 0.000 1.097 554 R CA -0.344 55.743 56.100 -0.022 0.000 1.198 554 R CB 0.231 30.557 30.300 0.043 0.000 1.114 554 R HN 0.321 nan 8.270 nan 0.000 0.550 555 Y N 0.688 120.975 120.300 -0.020 0.000 2.335 555 Y HA 0.048 4.598 4.550 -0.000 0.000 0.331 555 Y C 1.742 177.629 175.900 -0.022 0.000 1.094 555 Y CA 0.019 58.100 58.100 -0.032 0.000 1.253 555 Y CB 0.782 39.210 38.460 -0.052 0.000 1.203 555 Y HN 0.545 nan 8.280 nan 0.000 0.508 556 R N 2.110 122.669 120.500 0.099 0.000 2.117 556 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 556 R C 1.392 177.750 176.300 0.097 0.000 1.143 556 R CA 1.655 57.802 56.100 0.079 0.000 0.968 556 R CB -0.235 30.096 30.300 0.051 0.000 0.863 556 R HN 0.845 nan 8.270 nan 0.000 0.444 557 L N 0.297 121.546 121.223 0.044 0.000 2.141 557 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 557 L C 1.808 178.724 176.870 0.076 0.000 1.094 557 L CA 1.033 55.857 54.840 -0.028 0.000 0.763 557 L CB -0.393 41.407 42.059 -0.431 0.000 0.908 557 L HN 0.199 nan 8.230 nan 0.000 0.437 558 D N 0.023 120.460 120.400 0.062 0.000 2.097 558 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 558 D C 2.353 178.715 176.300 0.103 0.000 0.984 558 D CA 1.011 55.054 54.000 0.073 0.000 0.826 558 D CB -0.069 40.767 40.800 0.060 0.000 0.973 558 D HN 0.226 nan 8.370 nan 0.000 0.460 559 R N 0.454 121.020 120.500 0.110 0.000 2.081 559 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 559 R C 2.404 178.800 176.300 0.161 0.000 1.131 559 R CA 0.753 56.916 56.100 0.105 0.000 0.960 559 R CB -0.506 29.865 30.300 0.118 0.000 0.856 559 R HN 0.102 nan 8.270 nan 0.000 0.436 560 V N 0.752 120.773 119.914 0.180 0.000 2.407 560 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 560 V C 2.191 178.328 176.094 0.072 0.000 1.055 560 V CA 1.941 64.306 62.300 0.108 0.000 1.049 560 V CB -0.370 31.460 31.823 0.011 0.000 0.662 560 V HN 0.290 nan 8.190 nan 0.000 0.455 561 S N -0.475 115.348 115.700 0.206 0.000 2.383 561 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 561 S C 1.924 176.643 174.600 0.198 0.000 1.026 561 S CA 1.413 59.762 58.200 0.249 0.000 0.981 561 S CB -0.251 63.139 63.200 0.317 0.000 0.818 561 S HN 0.691 nan 8.310 nan 0.000 0.472 562 E N 0.281 120.581 120.200 0.166 0.000 2.106 562 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 562 E C 1.970 178.665 176.600 0.160 0.000 0.984 562 E CA 0.867 57.392 56.400 0.208 0.000 0.806 562 E CB -0.164 29.626 29.700 0.150 0.000 0.750 562 E HN 0.520 nan 8.360 nan 0.000 0.458 563 H N 0.490 119.633 119.070 0.122 0.000 2.319 563 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 563 H C 2.311 177.674 175.328 0.058 0.000 1.092 563 H CA 1.289 57.400 56.048 0.104 0.000 1.302 563 H CB -0.196 29.606 29.762 0.068 0.000 1.373 563 H HN 0.172 nan 8.280 nan 0.000 0.497 564 I N 0.573 121.231 120.570 0.146 0.000 2.179 564 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 564 I C 2.594 178.795 176.117 0.140 0.000 1.088 564 I CA 0.924 62.282 61.300 0.096 0.000 1.357 564 I CB -0.312 37.750 38.000 0.104 0.000 1.051 564 I HN 0.100 nan 8.210 nan 0.000 0.409 565 L N -0.151 121.231 121.223 0.266 0.000 2.012 565 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 565 L C 2.650 179.614 176.870 0.157 0.000 1.073 565 L CA 1.582 56.639 54.840 0.361 0.000 0.748 565 L CB -0.739 41.600 42.059 0.467 0.000 0.891 565 L HN 0.332 nan 8.230 nan 0.000 0.431 566 Q N -0.642 119.204 119.800 0.076 0.000 2.119 566 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 566 Q C 2.184 178.138 176.000 -0.077 0.000 0.972 566 Q CA 1.048 56.793 55.803 -0.098 0.000 0.847 566 Q CB -0.025 28.607 28.738 -0.177 0.000 0.903 566 Q HN 0.463 nan 8.270 nan 0.000 0.433 567 Q N 0.217 119.981 119.800 -0.060 0.000 2.435 567 Q HA 0.017 4.357 4.340 -0.000 0.000 0.207 567 Q C 0.029 175.987 176.000 -0.071 0.000 0.956 567 Q CA 0.373 56.145 55.803 -0.051 0.000 0.917 567 Q CB 0.246 28.995 28.738 0.019 0.000 0.997 567 Q HN 0.334 nan 8.270 nan 0.000 0.497 568 R N 0.853 121.056 120.500 -0.495 0.000 3.627 568 R HA -0.208 4.132 4.340 -0.000 0.000 0.281 568 R C -0.206 175.385 176.300 -1.182 0.000 1.140 568 R CA 0.955 56.257 56.100 -1.330 0.000 0.761 568 R CB -1.996 27.925 30.300 -0.631 0.000 1.181 568 R HN 0.380 nan 8.270 nan 0.000 0.472 569 R N -2.196 117.875 120.500 -0.715 0.000 2.604 569 R HA 0.245 4.585 4.340 -0.000 0.000 0.270 569 R C -0.380 175.904 176.300 -0.028 0.000 1.052 569 R CA -1.028 54.926 56.100 -0.244 0.000 0.902 569 R CB 0.524 30.821 30.300 -0.005 0.000 1.233 569 R HN -0.094 nan 8.270 nan 0.000 0.455 570 Y N 0.263 120.814 120.300 0.419 0.000 2.373 570 Y HA 0.003 4.553 4.550 -0.000 0.000 0.293 570 Y C 0.405 176.495 175.900 0.317 0.000 1.129 570 Y CA 0.971 59.319 58.100 0.414 0.000 1.226 570 Y CB 0.220 38.956 38.460 0.459 0.000 1.000 570 Y HN 0.584 nan 8.280 nan 0.000 0.549 571 Y N 2.222 122.705 120.300 0.305 0.000 2.705 571 Y HA 0.361 4.911 4.550 -0.000 0.000 0.355 571 Y C -2.243 173.752 175.900 0.159 0.000 1.039 571 Y CA -2.821 55.364 58.100 0.142 0.000 1.233 571 Y CB 1.237 39.726 38.460 0.048 0.000 1.103 571 Y HN -0.138 nan 8.280 nan 0.000 0.624 572 P HA 0.077 nan 4.420 nan 0.000 0.249 572 P C 0.022 177.422 177.300 0.168 0.000 1.229 572 P CA 0.516 63.667 63.100 0.085 0.000 0.788 572 P CB 0.597 32.369 31.700 0.119 0.000 1.072 573 I N 0.700 121.174 120.570 -0.160 0.000 2.556 573 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 573 I C 0.137 176.385 176.117 0.218 0.000 1.114 573 I CA 0.074 61.359 61.300 -0.024 0.000 1.418 573 I CB -0.160 37.578 38.000 -0.436 0.000 1.394 573 I HN -0.142 nan 8.210 nan 0.000 0.552 574 F N 8.505 128.526 119.950 0.119 0.000 2.588 574 F HA 0.525 5.052 4.527 -0.000 0.000 0.314 574 F C -2.578 173.277 175.800 0.091 0.000 1.134 574 F CA -2.268 55.805 58.000 0.123 0.000 0.961 574 F CB 1.631 40.692 39.000 0.102 0.000 1.239 574 F HN 0.215 nan 8.300 nan 0.000 0.448 575 P HA 0.216 nan 4.420 nan 0.000 0.268 575 P C -0.145 177.002 177.300 -0.255 0.000 1.208 575 P CA 0.042 62.509 63.100 -1.054 0.000 0.777 575 P CB 0.564 31.905 31.700 -0.598 0.000 0.875 576 G N 1.169 109.944 108.800 -0.042 0.000 2.606 576 G HA2 0.369 4.329 3.960 -0.000 0.000 0.252 576 G HA3 0.369 4.329 3.960 -0.000 0.000 0.252 576 G C -0.026 174.959 174.900 0.142 0.000 1.206 576 G CA -0.309 44.938 45.100 0.245 0.000 0.861 576 G HN 0.600 nan 8.290 nan 0.000 0.561 577 S N -0.519 115.304 115.700 0.205 0.000 2.603 577 S HA 0.549 5.019 4.470 -0.000 0.000 0.268 577 S C -0.057 174.575 174.600 0.054 0.000 1.317 577 S CA -0.577 57.683 58.200 0.100 0.000 1.012 577 S CB 1.024 64.283 63.200 0.099 0.000 0.926 577 S HN 0.423 nan 8.310 nan 0.000 0.539 578 I N 1.471 122.048 120.570 0.011 0.000 2.509 578 I HA 0.406 4.576 4.170 -0.000 0.000 0.293 578 I C -0.036 176.020 176.117 -0.101 0.000 1.020 578 I CA -0.814 60.470 61.300 -0.027 0.000 1.088 578 I CB 1.964 39.958 38.000 -0.009 0.000 1.267 578 I HN 0.640 nan 8.210 nan 0.000 0.430 579 R N 3.943 124.323 120.500 -0.200 0.000 2.239 579 R HA 0.449 4.789 4.340 -0.000 0.000 0.332 579 R C -0.420 175.712 176.300 -0.281 0.000 0.988 579 R CA -0.378 55.603 56.100 -0.198 0.000 0.859 579 R CB 1.814 32.026 30.300 -0.146 0.000 1.148 579 R HN 0.530 nan 8.270 nan 0.000 0.482 607 I N 1.445 121.921 120.570 -0.156 0.000 4.193 607 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 607 I C 0.134 176.250 176.117 -0.001 0.000 1.175 607 I CA 0.617 61.899 61.300 -0.030 0.000 1.320 607 I CB 0.842 38.802 38.000 -0.066 0.000 1.523 607 I HN 0.569 nan 8.210 nan 0.000 0.450 608 S N -0.481 115.131 115.700 -0.147 0.000 2.724 608 S HA 0.878 5.348 4.470 -0.000 0.000 0.278 608 S C -0.549 174.014 174.600 -0.063 0.000 1.190 608 S CA -0.189 57.995 58.200 -0.027 0.000 0.860 608 S CB 1.773 64.966 63.200 -0.013 0.000 1.206 608 S HN 0.454 nan 8.310 nan 0.000 0.507 609 G N -1.089 107.721 108.800 0.017 0.000 2.328 609 G HA2 0.675 4.634 3.960 -0.000 0.000 0.295 609 G HA3 0.675 4.634 3.960 -0.000 0.000 0.295 609 G C 0.454 175.344 174.900 -0.016 0.000 1.413 609 G CA 0.074 45.183 45.100 0.015 0.000 0.817 609 G HN 1.497 nan 8.290 nan 0.000 0.546 610 A N -0.403 122.377 122.820 -0.068 0.000 1.986 610 A HA 0.163 4.483 4.320 -0.000 0.000 0.220 610 A C 1.080 178.634 177.584 -0.050 0.000 1.171 610 A CA 2.031 53.939 52.037 -0.215 0.000 0.640 610 A CB -0.706 18.077 19.000 -0.361 0.000 0.811 610 A HN 1.397 nan 8.150 nan 0.000 0.451 611 D N -0.940 119.491 120.400 0.052 0.000 2.803 611 D HA -0.142 4.498 4.640 -0.000 0.000 0.233 611 D C -0.483 175.910 176.300 0.155 0.000 1.182 611 D CA 0.811 54.876 54.000 0.108 0.000 0.726 611 D CB -1.546 39.318 40.800 0.107 0.000 0.987 611 D HN 0.516 nan 8.370 nan 0.000 0.412 612 L N 0.522 121.856 121.223 0.185 0.000 2.380 612 L HA 0.196 4.536 4.340 -0.000 0.000 0.273 612 L C 1.073 178.089 176.870 0.242 0.000 1.138 612 L CA -0.086 54.916 54.840 0.271 0.000 0.832 612 L CB 0.631 42.899 42.059 0.348 0.000 1.124 612 L HN -0.052 nan 8.230 nan 0.000 0.454 613 D N 2.390 122.936 120.400 0.242 0.000 2.485 613 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 613 D C 0.805 177.235 176.300 0.217 0.000 1.112 613 D CA -0.408 53.732 54.000 0.234 0.000 0.911 613 D CB 1.428 42.389 40.800 0.268 0.000 1.019 613 D HN 0.223 nan 8.370 nan 0.000 0.516 614 V N 2.659 122.675 119.914 0.169 0.000 2.392 614 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 614 V C 2.329 178.416 176.094 -0.011 0.000 1.059 614 V CA 1.595 63.959 62.300 0.107 0.000 1.051 614 V CB -0.449 31.439 31.823 0.107 0.000 0.658 614 V HN 0.476 nan 8.190 nan 0.000 0.455 615 S N -1.337 114.309 115.700 -0.089 0.000 2.440 615 S HA -0.149 4.321 4.470 -0.000 0.000 0.238 615 S C 1.213 175.490 174.600 -0.538 0.000 1.010 615 S CA 1.347 59.347 58.200 -0.334 0.000 0.972 615 S CB -0.309 62.603 63.200 -0.480 0.000 0.774 615 S HN 0.734 nan 8.310 nan 0.000 0.501 616 Y N 0.072 120.380 120.300 0.014 0.000 2.696 616 Y HA 0.429 4.979 4.550 -0.000 0.000 0.260 616 Y C 1.170 177.068 175.900 -0.003 0.000 1.165 616 Y CA -0.531 57.568 58.100 -0.002 0.000 1.189 616 Y CB -0.281 38.170 38.460 -0.014 0.000 1.180 616 Y HN 0.104 nan 8.280 nan 0.000 0.538 617 L N -0.639 120.640 121.223 0.094 0.000 2.265 617 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 617 L C 2.465 179.386 176.870 0.085 0.000 1.117 617 L CA 1.219 56.121 54.840 0.104 0.000 0.782 617 L CB -0.570 41.549 42.059 0.099 0.000 0.914 617 L HN 0.519 nan 8.230 nan 0.000 0.441 618 G N 0.600 109.433 108.800 0.054 0.000 2.503 618 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.221 618 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.221 618 G C 1.517 176.467 174.900 0.084 0.000 1.131 618 G CA 0.701 45.830 45.100 0.048 0.000 0.756 618 G HN 0.350 nan 8.290 nan 0.000 0.572 619 L N 1.196 122.480 121.223 0.103 0.000 2.465 619 L HA 0.040 4.380 4.340 -0.000 0.000 0.224 619 L C 2.808 179.752 176.870 0.124 0.000 1.145 619 L CA 1.298 56.197 54.840 0.099 0.000 0.834 619 L CB -0.340 41.757 42.059 0.063 0.000 0.944 619 L HN 0.393 nan 8.230 nan 0.000 0.451 620 T N -4.205 110.430 114.554 0.136 0.000 3.107 620 T HA 0.110 4.460 4.350 -0.000 0.000 0.249 620 T C 0.624 175.530 174.700 0.343 0.000 1.096 620 T CA -0.267 61.987 62.100 0.257 0.000 1.012 620 T CB -0.059 68.960 68.868 0.251 0.000 0.977 620 T HN 0.246 nan 8.240 nan 0.000 0.527 621 E N 0.912 121.247 120.200 0.225 0.000 2.349 621 E HA 0.329 4.679 4.350 -0.000 0.000 0.265 621 E C -0.635 176.160 176.600 0.325 0.000 1.064 621 E CA -0.935 55.555 56.400 0.151 0.000 0.886 621 E CB 0.471 30.203 29.700 0.053 0.000 1.036 621 E HN 0.200 nan 8.360 nan 0.000 0.413 622 F N 1.471 121.422 119.950 0.002 0.000 2.590 622 F HA -0.029 4.498 4.527 -0.000 0.000 0.389 622 F C 0.473 176.358 175.800 0.141 0.000 1.049 622 F CA -0.500 57.547 58.000 0.079 0.000 1.199 622 F CB -0.265 38.748 39.000 0.021 0.000 1.058 622 F HN 0.078 nan 8.300 nan 0.000 0.556 623 V N 3.947 124.094 119.914 0.387 0.000 2.540 623 V HA 0.283 4.403 4.120 -0.000 0.000 0.297 623 V C 1.094 177.387 176.094 0.331 0.000 1.024 623 V CA 1.079 63.563 62.300 0.307 0.000 1.105 623 V CB 0.318 32.318 31.823 0.294 0.000 0.938 623 V HN 1.079 nan 8.190 nan 0.000 0.482 624 G N 4.041 112.969 108.800 0.214 0.000 2.184 624 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.264 624 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.264 624 G C 1.145 175.918 174.900 -0.212 0.000 0.975 624 G CA 0.435 45.605 45.100 0.118 0.000 0.642 624 G HN 2.288 nan 8.290 nan 0.000 0.536 625 G N -1.675 107.081 108.800 -0.073 0.000 2.155 625 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.257 625 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.257 625 G C 0.294 175.104 174.900 -0.150 0.000 0.983 625 G CA 0.682 45.699 45.100 -0.138 0.000 0.676 625 G HN 1.242 nan 8.290 nan 0.000 0.528 626 F N 1.317 121.362 119.950 0.157 0.000 2.384 626 F HA 0.636 5.163 4.527 -0.000 0.000 0.338 626 F C 1.053 176.918 175.800 0.110 0.000 1.103 626 F CA -0.349 57.700 58.000 0.082 0.000 1.157 626 F CB 1.684 40.665 39.000 -0.031 0.000 1.167 626 F HN 0.098 nan 8.300 nan 0.000 0.529 627 S N 4.759 120.627 115.700 0.280 0.000 2.565 627 S HA 0.410 4.879 4.470 -0.000 0.000 0.276 627 S C -2.449 172.141 174.600 -0.017 0.000 1.326 627 S CA -1.398 56.865 58.200 0.105 0.000 1.045 627 S CB 0.494 63.811 63.200 0.195 0.000 0.918 627 S HN 0.331 nan 8.310 nan 0.000 0.505 628 P HA 0.236 nan 4.420 nan 0.000 0.274 628 P C -0.067 177.218 177.300 -0.024 0.000 1.237 628 P CA -0.283 62.800 63.100 -0.029 0.000 0.793 628 P CB 0.548 32.223 31.700 -0.041 0.000 0.977 629 D N 0.503 120.895 120.400 -0.014 0.000 2.149 629 D HA 0.029 4.669 4.640 -0.000 0.000 0.201 629 D C 0.741 176.983 176.300 -0.096 0.000 0.972 629 D CA 1.538 55.526 54.000 -0.020 0.000 0.835 629 D CB 0.210 41.022 40.800 0.020 0.000 0.966 629 D HN 0.382 nan 8.370 nan 0.000 0.476 630 I N 0.505 120.932 120.570 -0.239 0.000 2.533 630 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 630 I C -0.668 175.362 176.117 -0.146 0.000 1.056 630 I CA -0.567 60.570 61.300 -0.272 0.000 1.057 630 I CB 2.646 40.253 38.000 -0.655 0.000 1.240 630 I HN -0.225 nan 8.210 nan 0.000 0.423 631 M N 7.516 127.123 119.600 0.013 0.000 2.243 631 M HA 0.620 5.100 4.480 -0.000 0.000 0.324 631 M C -1.792 174.604 176.300 0.160 0.000 1.031 631 M CA -0.387 54.989 55.300 0.126 0.000 0.949 631 M CB 1.637 34.371 32.600 0.225 0.000 1.615 631 M HN 0.466 nan 8.290 nan 0.000 0.430 632 I N 6.862 127.541 120.570 0.182 0.000 2.439 632 I HA 0.414 4.584 4.170 -0.000 0.000 0.285 632 I C -1.020 175.160 176.117 0.106 0.000 1.021 632 I CA -0.511 60.883 61.300 0.157 0.000 1.091 632 I CB 1.664 39.842 38.000 0.296 0.000 1.242 632 I HN 0.699 nan 8.210 nan 0.000 0.439 633 I N 7.503 128.107 120.570 0.057 0.000 2.641 633 I HA 0.290 4.460 4.170 -0.000 0.000 0.275 633 I C -2.521 173.562 176.117 -0.055 0.000 1.129 633 I CA -1.685 59.663 61.300 0.080 0.000 1.094 633 I CB 1.508 39.742 38.000 0.390 0.000 1.232 633 I HN 0.186 nan 8.210 nan 0.000 0.503 634 P HA 0.038 nan 4.420 nan 0.000 0.267 634 P C -0.320 176.910 177.300 -0.115 0.000 1.200 634 P CA 0.346 63.259 63.100 -0.312 0.000 0.772 634 P CB 0.847 32.255 31.700 -0.487 0.000 0.855 635 S N 0.384 116.035 115.700 -0.083 0.000 2.564 635 S HA 0.209 4.678 4.470 -0.000 0.000 0.274 635 S C 0.775 175.369 174.600 -0.011 0.000 1.124 635 S CA -0.652 57.559 58.200 0.018 0.000 0.869 635 S CB 1.063 64.346 63.200 0.138 0.000 1.105 635 S HN 0.552 nan 8.310 nan 0.000 0.472 636 E N 2.816 123.022 120.200 0.009 0.000 2.482 636 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 636 E C 0.122 176.726 176.600 0.007 0.000 1.047 636 E CA 0.178 56.573 56.400 -0.007 0.000 0.869 636 E CB -0.145 29.549 29.700 -0.009 0.000 0.836 636 E HN 0.550 nan 8.360 nan 0.000 0.520 637 L N 1.780 123.030 121.223 0.045 0.000 2.474 637 L HA 0.044 4.384 4.340 -0.000 0.000 0.259 637 L C 0.912 177.793 176.870 0.019 0.000 1.232 637 L CA -0.292 54.580 54.840 0.052 0.000 0.821 637 L CB 0.308 42.438 42.059 0.119 0.000 1.108 637 L HN 0.226 nan 8.230 nan 0.000 0.495 638 Q N 0.549 120.339 119.800 -0.017 0.000 2.333 638 Q HA -0.061 4.279 4.340 -0.000 0.000 0.299 638 Q C -0.565 175.392 176.000 -0.072 0.000 1.067 638 Q CA -0.283 55.441 55.803 -0.131 0.000 0.943 638 Q CB 0.506 29.133 28.738 -0.185 0.000 1.233 638 Q HN 0.531 nan 8.270 nan 0.000 0.401 639 H N 1.472 120.538 119.070 -0.007 0.000 2.948 639 H HA 0.312 4.868 4.556 -0.000 0.000 0.351 639 H C -0.683 174.654 175.328 0.015 0.000 1.079 639 H CA 0.005 55.995 56.048 -0.096 0.000 1.407 639 H CB 0.115 29.809 29.762 -0.112 0.000 1.373 639 H HN 0.451 nan 8.280 nan 0.000 0.605 640 F N -1.403 118.582 119.950 0.057 0.000 2.719 640 F HA 0.786 5.313 4.527 -0.000 0.000 0.309 640 F C -1.755 174.027 175.800 -0.031 0.000 1.138 640 F CA -1.185 56.813 58.000 -0.004 0.000 0.943 640 F CB 0.972 39.912 39.000 -0.101 0.000 1.304 640 F HN 0.909 nan 8.300 nan 0.000 0.445 641 A N 2.573 125.521 122.820 0.213 0.000 2.381 641 A HA 0.923 5.243 4.320 -0.000 0.000 0.299 641 A C -1.069 176.610 177.584 0.159 0.000 1.049 641 A CA -0.804 51.316 52.037 0.139 0.000 0.715 641 A CB 1.520 20.554 19.000 0.056 0.000 1.222 641 A HN 0.893 nan 8.150 nan 0.000 0.428 642 R N 0.925 121.521 120.500 0.160 0.000 2.668 642 R HA 0.573 4.913 4.340 -0.000 0.000 0.272 642 R C -1.531 174.803 176.300 0.057 0.000 1.019 642 R CA -0.770 55.375 56.100 0.074 0.000 0.894 642 R CB 2.586 32.901 30.300 0.025 0.000 1.228 642 R HN 0.470 nan 8.270 nan 0.000 0.460 643 V N 3.060 122.980 119.914 0.009 0.000 2.407 643 V HA 0.413 4.533 4.120 -0.000 0.000 0.278 643 V C -0.423 175.613 176.094 -0.096 0.000 1.037 643 V CA -0.488 61.793 62.300 -0.032 0.000 0.900 643 V CB 1.528 33.330 31.823 -0.036 0.000 0.983 643 V HN 0.418 nan 8.190 nan 0.000 0.459 644 V N 5.034 124.886 119.914 -0.103 0.000 2.569 644 V HA 0.404 4.523 4.120 -0.000 0.000 0.301 644 V C -0.171 175.796 176.094 -0.211 0.000 1.044 644 V CA -0.681 61.544 62.300 -0.124 0.000 0.874 644 V CB 1.677 33.488 31.823 -0.020 0.000 1.002 644 V HN 0.883 nan 8.190 nan 0.000 0.424 645 Q N 4.091 123.697 119.800 -0.323 0.000 2.435 645 Q HA -0.230 4.110 4.340 -0.000 0.000 0.312 645 Q C 0.635 176.405 176.000 -0.383 0.000 1.333 645 Q CA 0.894 56.431 55.803 -0.443 0.000 0.883 645 Q CB -1.332 26.989 28.738 -0.694 0.000 1.170 645 Q HN 1.029 nan 8.270 nan 0.000 0.443 646 N N -2.954 115.443 118.700 -0.505 0.000 2.714 646 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 646 N C -0.563 174.832 175.510 -0.191 0.000 1.117 646 N CA 1.141 53.816 53.050 -0.625 0.000 0.719 646 N CB -1.275 36.919 38.487 -0.488 0.000 1.081 646 N HN 0.277 nan 8.380 nan 0.000 0.557 647 V N 0.402 120.243 119.914 -0.122 0.000 2.540 647 V HA 0.409 4.529 4.120 -0.000 0.000 0.302 647 V C 0.574 176.687 176.094 0.032 0.000 1.035 647 V CA -0.938 61.363 62.300 0.001 0.000 0.873 647 V CB 2.489 34.325 31.823 0.021 0.000 0.992 647 V HN -0.063 nan 8.190 nan 0.000 0.428 648 V N 5.478 125.428 119.914 0.061 0.000 2.427 648 V HA 0.287 4.407 4.120 -0.000 0.000 0.268 648 V C 0.034 176.172 176.094 0.073 0.000 1.046 648 V CA -0.235 62.105 62.300 0.068 0.000 0.970 648 V CB 1.247 33.102 31.823 0.054 0.000 1.001 648 V HN 0.616 nan 8.190 nan 0.000 0.476 649 V N 7.080 127.062 119.914 0.115 0.000 2.398 649 V HA 0.547 4.667 4.120 -0.000 0.000 0.286 649 V C -0.127 176.031 176.094 0.107 0.000 1.026 649 V CA -0.418 61.984 62.300 0.170 0.000 0.868 649 V CB 1.646 33.643 31.823 0.289 0.000 0.982 649 V HN 0.670 nan 8.190 nan 0.000 0.443 650 I N 4.032 124.595 120.570 -0.012 0.000 2.466 650 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 650 I C -0.697 175.141 176.117 -0.465 0.000 1.026 650 I CA -0.545 60.637 61.300 -0.197 0.000 1.078 650 I CB 2.167 40.142 38.000 -0.042 0.000 1.249 650 I HN 0.595 nan 8.210 nan 0.000 0.429 651 N N 8.480 126.609 118.700 -0.951 0.000 2.518 651 N HA 0.398 5.138 4.740 -0.000 0.000 0.254 651 N C -2.077 173.172 175.510 -0.435 0.000 0.979 651 N CA -2.283 50.266 53.050 -0.835 0.000 0.930 651 N CB 1.909 39.578 38.487 -1.364 0.000 1.152 651 N HN 0.219 nan 8.380 nan 0.000 0.505 652 P HA 0.168 nan 4.420 nan 0.000 0.236 652 P C 0.384 177.660 177.300 -0.039 0.000 1.177 652 P CA 0.575 63.625 63.100 -0.084 0.000 0.773 652 P CB -0.021 31.694 31.700 0.025 0.000 0.878 653 G N 0.716 109.475 108.800 -0.067 0.000 2.781 653 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.683 653 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.683 653 G C -0.821 174.056 174.900 -0.038 0.000 1.390 653 G CA -0.861 44.227 45.100 -0.019 0.000 0.850 653 G HN 0.278 nan 8.290 nan 0.000 0.557 654 R N -0.342 120.128 120.500 -0.049 0.000 2.491 654 R HA 0.352 4.692 4.340 -0.000 0.000 0.283 654 R C 1.371 177.638 176.300 -0.055 0.000 1.072 654 R CA 0.001 56.054 56.100 -0.078 0.000 1.048 654 R CB 0.251 30.501 30.300 -0.084 0.000 0.983 654 R HN 0.519 nan 8.270 nan 0.000 0.450 655 F N 2.979 122.791 119.950 -0.230 0.000 2.126 655 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 655 F C 0.708 176.465 175.800 -0.071 0.000 1.096 655 F CA 1.419 59.320 58.000 -0.166 0.000 1.255 655 F CB 0.279 39.108 39.000 -0.286 0.000 0.997 655 F HN 0.385 nan 8.300 nan 0.000 0.479 656 I N -0.378 120.197 120.570 0.007 0.000 2.689 656 I HA 0.324 4.494 4.170 -0.000 0.000 0.299 656 I C -0.374 175.727 176.117 -0.027 0.000 1.059 656 I CA -1.040 60.250 61.300 -0.018 0.000 1.055 656 I CB 1.581 39.664 38.000 0.138 0.000 1.243 656 I HN -0.190 nan 8.210 nan 0.000 0.425 657 R N 3.642 124.123 120.500 -0.032 0.000 2.560 657 R HA 0.436 4.775 4.340 -0.000 0.000 0.270 657 R C 1.075 177.362 176.300 -0.021 0.000 1.074 657 R CA 0.408 56.489 56.100 -0.031 0.000 1.140 657 R CB 0.885 31.167 30.300 -0.029 0.000 1.073 657 R HN 0.791 nan 8.270 nan 0.000 0.527 658 A N 0.754 123.551 122.820 -0.037 0.000 1.948 658 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 658 A C 1.963 179.529 177.584 -0.031 0.000 1.177 658 A CA 2.265 54.273 52.037 -0.048 0.000 0.636 658 A CB -1.055 17.907 19.000 -0.063 0.000 0.815 658 A HN 0.902 nan 8.150 nan 0.000 0.449 659 T N -4.380 110.162 114.554 -0.020 0.000 3.072 659 T HA 0.339 4.689 4.350 -0.000 0.000 0.266 659 T C 1.491 176.196 174.700 0.009 0.000 1.127 659 T CA 1.265 63.359 62.100 -0.009 0.000 1.107 659 T CB -0.076 68.788 68.868 -0.008 0.000 0.910 659 T HN 1.771 nan 8.240 nan 0.000 0.513 660 G N 1.107 109.918 108.800 0.017 0.000 2.179 660 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 660 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 660 G C -0.054 174.862 174.900 0.027 0.000 0.990 660 G CA -0.249 44.875 45.100 0.039 0.000 0.646 660 G HN 0.600 nan 8.290 nan 0.000 0.517 661 N N 0.943 119.647 118.700 0.008 0.000 2.453 661 N HA 0.289 5.029 4.740 -0.000 0.000 0.253 661 N C 0.820 176.316 175.510 -0.024 0.000 1.252 661 N CA -0.174 52.874 53.050 -0.003 0.000 0.917 661 N CB 0.249 38.731 38.487 -0.008 0.000 1.117 661 N HN 0.406 nan 8.380 nan 0.000 0.442 662 R N 0.498 120.976 120.500 -0.037 0.000 2.481 662 R HA -0.036 4.303 4.340 -0.000 0.000 0.291 662 R C 1.106 177.345 176.300 -0.101 0.000 0.934 662 R CA 0.346 56.395 56.100 -0.085 0.000 1.116 662 R CB -0.170 30.093 30.300 -0.061 0.000 0.895 662 R HN 0.652 nan 8.270 nan 0.000 0.410 663 G N 1.216 109.910 108.800 -0.177 0.000 3.329 663 G HA2 0.355 4.315 3.960 -0.000 0.000 0.180 663 G HA3 0.355 4.315 3.960 -0.000 0.000 0.180 663 G C -0.433 174.368 174.900 -0.166 0.000 1.640 663 G CA 0.250 45.264 45.100 -0.145 0.000 1.018 663 G HN 0.656 nan 8.290 nan 0.000 0.581 664 S N -2.267 113.330 115.700 -0.171 0.000 2.643 664 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 664 S C -1.188 173.377 174.600 -0.057 0.000 1.166 664 S CA -0.610 57.477 58.200 -0.189 0.000 0.815 664 S CB 1.593 64.668 63.200 -0.209 0.000 1.139 664 S HN 1.642 nan 8.310 nan 0.000 0.472 665 Y N -1.540 118.700 120.300 -0.099 0.000 2.670 665 Y HA 0.906 5.455 4.550 -0.000 0.000 0.334 665 Y C -0.932 174.969 175.900 0.003 0.000 1.185 665 Y CA -1.225 56.879 58.100 0.007 0.000 1.053 665 Y CB 0.739 39.258 38.460 0.099 0.000 1.298 665 Y HN 1.093 nan 8.280 nan 0.000 0.459 666 A N 1.630 124.612 122.820 0.270 0.000 2.324 666 A HA 0.639 4.959 4.320 -0.000 0.000 0.330 666 A C -1.117 176.659 177.584 0.320 0.000 1.165 666 A CA -0.785 51.345 52.037 0.155 0.000 0.813 666 A CB 1.472 20.541 19.000 0.115 0.000 1.197 666 A HN 0.775 nan 8.150 nan 0.000 0.484 667 Q N 1.867 121.788 119.800 0.202 0.000 2.331 667 Q HA 0.633 4.973 4.340 -0.000 0.000 0.267 667 Q C -1.665 174.432 176.000 0.160 0.000 1.006 667 Q CA -0.392 55.550 55.803 0.232 0.000 0.818 667 Q CB 1.126 29.999 28.738 0.225 0.000 1.276 667 Q HN 0.719 nan 8.270 nan 0.000 0.450 668 I N 3.194 123.872 120.570 0.180 0.000 2.362 668 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 668 I C -0.648 175.555 176.117 0.143 0.000 0.994 668 I CA -0.559 60.837 61.300 0.161 0.000 1.158 668 I CB 2.047 40.178 38.000 0.219 0.000 1.315 668 I HN 0.496 nan 8.210 nan 0.000 0.451 669 T N 5.694 120.311 114.554 0.106 0.000 2.815 669 T HA 0.501 4.850 4.350 -0.000 0.000 0.289 669 T C -0.307 174.430 174.700 0.062 0.000 1.000 669 T CA -0.518 61.635 62.100 0.088 0.000 0.958 669 T CB 1.680 70.592 68.868 0.074 0.000 0.944 669 T HN 0.177 nan 8.240 nan 0.000 0.442 670 V N 4.025 123.970 119.914 0.052 0.000 2.448 670 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 670 V C 0.055 176.149 176.094 -0.001 0.000 1.025 670 V CA -1.152 61.158 62.300 0.018 0.000 0.859 670 V CB 1.744 33.572 31.823 0.009 0.000 0.988 670 V HN 0.730 nan 8.190 nan 0.000 0.431 671 Q N 1.537 121.329 119.800 -0.014 0.000 2.349 671 Q HA 0.046 4.386 4.340 -0.000 0.000 0.287 671 Q C 0.381 176.362 176.000 -0.031 0.000 1.044 671 Q CA 0.093 55.884 55.803 -0.020 0.000 0.918 671 Q CB 0.767 29.487 28.738 -0.030 0.000 1.242 671 Q HN 0.940 nan 8.270 nan 0.000 0.405 672 C N 5.850 125.135 119.300 -0.024 0.000 2.642 672 C HA 0.222 4.682 4.460 -0.000 0.000 0.420 672 C C -1.830 173.141 174.990 -0.032 0.000 1.349 672 C CA -1.239 57.763 59.018 -0.027 0.000 1.821 672 C CB -0.376 27.355 27.740 -0.015 0.000 2.637 672 C HN 0.547 nan 8.230 nan 0.000 0.605 673 P HA 0.249 nan 4.420 nan 0.000 0.271 673 P C -1.196 176.080 177.300 -0.041 0.000 1.216 673 P CA 0.430 63.508 63.100 -0.036 0.000 0.776 673 P CB 0.704 32.392 31.700 -0.019 0.000 0.881 674 D N 2.446 122.811 120.400 -0.059 0.000 2.602 674 D HA 0.152 4.792 4.640 -0.000 0.000 0.245 674 D C 0.952 177.198 176.300 -0.090 0.000 1.325 674 D CA -0.499 53.463 54.000 -0.064 0.000 0.952 674 D CB 0.963 41.736 40.800 -0.045 0.000 1.317 674 D HN 0.094 nan 8.370 nan 0.000 0.577 675 L N 2.223 123.369 121.223 -0.129 0.000 2.275 675 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 675 L C 1.722 178.547 176.870 -0.074 0.000 1.119 675 L CA 0.785 55.518 54.840 -0.178 0.000 0.790 675 L CB 0.100 42.016 42.059 -0.240 0.000 0.919 675 L HN 0.412 nan 8.230 nan 0.000 0.443 676 E N -0.547 119.623 120.200 -0.049 0.000 2.190 676 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 676 E C 1.469 178.060 176.600 -0.014 0.000 0.978 676 E CA 0.615 57.002 56.400 -0.021 0.000 0.839 676 E CB -0.047 29.642 29.700 -0.019 0.000 0.787 676 E HN 0.332 nan 8.360 nan 0.000 0.473 677 D N -0.197 120.189 120.400 -0.024 0.000 2.265 677 D HA -0.109 4.530 4.640 -0.000 0.000 0.208 677 D C 1.392 177.682 176.300 -0.016 0.000 0.977 677 D CA 1.580 55.567 54.000 -0.022 0.000 0.871 677 D CB -0.037 40.742 40.800 -0.035 0.000 0.925 677 D HN 0.323 nan 8.370 nan 0.000 0.485 678 G N 0.068 108.866 108.800 -0.004 0.000 2.347 678 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.247 678 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.247 678 G C 1.322 176.221 174.900 -0.002 0.000 1.037 678 G CA 0.562 45.667 45.100 0.009 0.000 0.622 678 G HN 0.425 nan 8.290 nan 0.000 0.521 679 K N 0.067 120.447 120.400 -0.034 0.000 2.442 679 K HA 0.181 4.501 4.320 -0.000 0.000 0.198 679 K C 0.859 177.422 176.600 -0.061 0.000 1.042 679 K CA 0.382 56.623 56.287 -0.077 0.000 0.958 679 K CB -0.051 32.382 32.500 -0.111 0.000 0.766 679 K HN 0.443 nan 8.250 nan 0.000 0.474 680 L N 1.262 122.487 121.223 0.004 0.000 2.289 680 L HA 0.174 4.514 4.340 -0.000 0.000 0.285 680 L C 0.008 176.982 176.870 0.173 0.000 1.049 680 L CA -0.516 54.376 54.840 0.086 0.000 0.804 680 L CB 1.590 43.697 42.059 0.081 0.000 1.195 680 L HN -0.160 nan 8.230 nan 0.000 0.428 681 T N 3.860 118.512 114.554 0.163 0.000 2.767 681 T HA 0.297 4.646 4.350 -0.000 0.000 0.288 681 T C -0.182 174.564 174.700 0.077 0.000 0.963 681 T CA -0.449 61.723 62.100 0.121 0.000 1.019 681 T CB 1.196 70.106 68.868 0.071 0.000 0.923 681 T HN 0.232 nan 8.240 nan 0.000 0.468 682 L N 6.106 127.309 121.223 -0.033 0.000 2.477 682 L HA 0.281 4.620 4.340 -0.000 0.000 0.272 682 L C -0.417 176.314 176.870 -0.231 0.000 1.157 682 L CA 0.131 54.742 54.840 -0.381 0.000 0.889 682 L CB 0.054 41.951 42.059 -0.270 0.000 1.158 682 L HN 0.409 nan 8.230 nan 0.000 0.473 683 V N 5.623 125.381 119.914 -0.261 0.000 2.432 683 V HA 0.253 4.373 4.120 -0.000 0.000 0.275 683 V C 0.411 176.429 176.094 -0.127 0.000 1.043 683 V CA -0.748 61.472 62.300 -0.134 0.000 0.925 683 V CB 0.968 32.737 31.823 -0.090 0.000 0.985 683 V HN 0.734 nan 8.190 nan 0.000 0.466 684 E N 2.928 123.082 120.200 -0.076 0.000 2.316 684 E HA 0.581 4.931 4.350 -0.000 0.000 0.275 684 E C 0.432 177.007 176.600 -0.042 0.000 1.029 684 E CA 0.238 56.603 56.400 -0.058 0.000 0.871 684 E CB 1.318 30.996 29.700 -0.036 0.000 1.022 684 E HN 0.972 nan 8.360 nan 0.000 0.418 685 G N 1.958 110.735 108.800 -0.038 0.000 2.316 685 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.296 685 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.296 685 G C -0.039 174.850 174.900 -0.019 0.000 1.399 685 G CA -0.733 44.354 45.100 -0.023 0.000 0.833 685 G HN 0.507 nan 8.290 nan 0.000 0.565 686 E N -0.422 119.774 120.200 -0.008 0.000 2.077 686 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 686 E C 0.233 176.833 176.600 -0.001 0.000 0.989 686 E CA 0.890 57.288 56.400 -0.003 0.000 0.800 686 E CB 0.136 29.838 29.700 0.002 0.000 0.746 686 E HN 0.333 nan 8.360 nan 0.000 0.452 687 E N 1.865 122.066 120.200 0.001 0.000 2.001 687 E HA 0.133 4.483 4.350 -0.000 0.000 0.279 687 E C -2.259 174.336 176.600 -0.007 0.000 1.045 687 E CA -2.009 54.395 56.400 0.008 0.000 0.833 687 E CB 0.740 30.451 29.700 0.019 0.000 1.077 687 E HN 0.169 nan 8.360 nan 0.000 0.397 688 P HA 0.035 nan 4.420 nan 0.000 0.271 688 P C -0.172 177.100 177.300 -0.048 0.000 1.233 688 P CA -0.095 62.967 63.100 -0.063 0.000 0.764 688 P CB 0.735 32.415 31.700 -0.035 0.000 0.825 689 V N 1.948 121.774 119.914 -0.147 0.000 3.102 689 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 689 V C -1.495 174.446 176.094 -0.254 0.000 1.135 689 V CA -1.080 61.191 62.300 -0.048 0.000 1.022 689 V CB 2.055 33.883 31.823 0.008 0.000 1.056 689 V HN 0.315 nan 8.190 nan 0.000 0.436 690 Y N 0.872 121.199 120.300 0.044 0.000 2.442 690 Y HA 0.677 5.227 4.550 -0.000 0.000 0.344 690 Y C -0.097 175.808 175.900 0.008 0.000 0.976 690 Y CA -0.796 57.330 58.100 0.044 0.000 1.040 690 Y CB 2.030 40.537 38.460 0.078 0.000 1.228 690 Y HN 0.628 nan 8.280 nan 0.000 0.451 691 L N 4.600 125.883 121.223 0.101 0.000 2.418 691 L HA 0.208 4.547 4.340 -0.000 0.000 0.274 691 L C 0.139 177.066 176.870 0.095 0.000 1.135 691 L CA -0.095 54.737 54.840 -0.014 0.000 0.870 691 L CB 0.045 42.109 42.059 0.009 0.000 1.154 691 L HN 0.694 nan 8.230 nan 0.000 0.462 692 H N 3.000 122.099 119.070 0.048 0.000 2.897 692 H HA 0.064 4.620 4.556 -0.000 0.000 0.347 692 H C -0.247 175.074 175.328 -0.011 0.000 1.068 692 H CA -0.485 55.569 56.048 0.011 0.000 1.426 692 H CB 0.459 30.218 29.762 -0.006 0.000 1.410 692 H HN 0.458 nan 8.280 nan 0.000 0.597 693 N N 2.567 121.278 118.700 0.018 0.000 2.918 693 N HA 0.072 4.812 4.740 -0.000 0.000 0.270 693 N C 0.518 175.850 175.510 -0.296 0.000 1.536 693 N CA -0.089 52.851 53.050 -0.184 0.000 0.877 693 N CB 1.342 39.602 38.487 -0.380 0.000 1.190 693 N HN 0.343 nan 8.380 nan 0.000 0.492 694 V N 0.354 120.248 119.914 -0.034 0.000 2.407 694 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 694 V C 2.203 178.281 176.094 -0.027 0.000 1.055 694 V CA 1.485 63.771 62.300 -0.024 0.000 1.049 694 V CB -0.474 31.362 31.823 0.022 0.000 0.662 694 V HN 0.710 nan 8.190 nan 0.000 0.455 695 W N 0.952 122.247 121.300 -0.009 0.000 2.350 695 W HA -0.143 4.517 4.660 -0.000 0.000 0.289 695 W C 1.726 178.245 176.519 -0.001 0.000 1.215 695 W CA 1.129 58.469 57.345 -0.009 0.000 1.236 695 W CB -1.006 28.446 29.460 -0.013 0.000 1.130 695 W HN 0.235 nan 8.180 nan 0.000 0.541 696 K N 0.596 120.505 120.400 -0.818 0.000 2.366 696 K HA -0.000 4.320 4.320 -0.000 0.000 0.198 696 K C 1.990 178.408 176.600 -0.305 0.000 1.044 696 K CA 0.852 56.706 56.287 -0.723 0.000 0.973 696 K CB 0.007 31.918 32.500 -0.982 0.000 0.767 696 K HN 0.154 nan 8.250 nan 0.000 0.475 697 R N -0.417 119.953 120.500 -0.218 0.000 2.373 697 R HA 0.222 4.562 4.340 -0.000 0.000 0.221 697 R C 0.012 176.281 176.300 -0.051 0.000 0.893 697 R CA -0.163 55.866 56.100 -0.119 0.000 1.049 697 R CB 1.161 31.392 30.300 -0.116 0.000 1.119 697 R HN -0.054 nan 8.270 nan 0.000 0.535 698 A N 1.546 124.352 122.820 -0.024 0.000 2.312 698 A HA 0.533 4.853 4.320 -0.000 0.000 0.326 698 A C -0.704 176.901 177.584 0.035 0.000 1.172 698 A CA -0.489 51.558 52.037 0.016 0.000 0.821 698 A CB 0.743 19.761 19.000 0.030 0.000 1.166 698 A HN 0.137 nan 8.150 nan 0.000 0.493 699 R N 2.064 122.589 120.500 0.042 0.000 2.494 699 R HA 0.607 4.946 4.340 -0.000 0.000 0.305 699 R C -1.961 174.373 176.300 0.056 0.000 0.959 699 R CA -0.344 55.783 56.100 0.046 0.000 0.864 699 R CB 1.560 31.883 30.300 0.038 0.000 1.159 699 R HN 0.471 nan 8.270 nan 0.000 0.446 700 V N 4.730 124.675 119.914 0.052 0.000 2.378 700 V HA 0.288 4.408 4.120 -0.000 0.000 0.288 700 V C -0.533 175.576 176.094 0.026 0.000 1.016 700 V CA -0.763 61.568 62.300 0.052 0.000 0.840 700 V CB 1.612 33.467 31.823 0.053 0.000 0.994 700 V HN 0.779 nan 8.190 nan 0.000 0.431 701 D N 4.773 125.181 120.400 0.015 0.000 2.163 701 D HA 0.540 5.180 4.640 -0.000 0.000 0.248 701 D C -0.581 175.658 176.300 -0.103 0.000 1.035 701 D CA -0.271 53.709 54.000 -0.033 0.000 0.872 701 D CB 2.922 43.707 40.800 -0.025 0.000 1.183 701 D HN 0.314 nan 8.370 nan 0.000 0.445 702 L N 2.892 124.010 121.223 -0.176 0.000 2.276 702 L HA 0.459 4.799 4.340 -0.000 0.000 0.286 702 L C -0.096 176.512 176.870 -0.437 0.000 1.024 702 L CA -0.462 54.166 54.840 -0.353 0.000 0.826 702 L CB 1.069 42.863 42.059 -0.442 0.000 1.211 702 L HN 0.160 nan 8.230 nan 0.000 0.422 703 I N 2.807 123.032 120.570 -0.575 0.000 2.404 703 I HA 0.458 4.628 4.170 -0.000 0.000 0.293 703 I C 0.564 176.340 176.117 -0.568 0.000 0.992 703 I CA -0.746 60.211 61.300 -0.573 0.000 1.149 703 I CB 2.032 39.608 38.000 -0.706 0.000 1.315 703 I HN 0.609 nan 8.210 nan 0.000 0.446 704 A N 4.957 127.595 122.820 -0.303 0.000 2.520 704 A HA 0.332 4.652 4.320 -0.000 0.000 0.245 704 A C 0.657 178.171 177.584 -0.116 0.000 1.072 704 A CA -0.083 51.843 52.037 -0.185 0.000 0.761 704 A CB -0.004 18.942 19.000 -0.091 0.000 1.004 704 A HN 0.841 nan 8.150 nan 0.000 0.499 705 S N 0.000 115.630 115.700 -0.117 0.000 2.498 705 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 705 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 705 S CB 0.000 62.872 63.200 -0.547 0.000 0.593 705 S HN 0.000 nan 8.310 nan 0.000 0.517