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_C 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 0.000 176.320 176.300 0.034 0.000 0.893 248 R CA 0.000 56.103 56.100 0.005 0.000 0.921 248 R CB 0.000 30.186 30.300 -0.190 0.000 0.687 249 T N 0.918 115.501 114.554 0.048 0.000 2.773 249 T HA 0.281 4.631 4.350 -0.000 0.000 0.337 249 T C 0.541 175.258 174.700 0.029 0.000 1.086 249 T CA -0.314 61.800 62.100 0.023 0.000 0.998 249 T CB 0.340 69.224 68.868 0.026 0.000 1.281 249 T HN 0.576 nan 8.240 nan 0.000 0.525 250 M N 2.424 122.033 119.600 0.014 0.000 3.428 250 M HA 0.296 4.776 4.480 -0.000 0.000 0.229 250 M C -0.189 176.137 176.300 0.043 0.000 1.299 250 M CA 0.008 55.323 55.300 0.024 0.000 1.405 250 M CB -0.089 32.509 32.600 -0.004 0.000 1.119 250 M HN 0.350 nan 8.290 nan 0.000 0.613 251 R N 0.722 121.266 120.500 0.073 0.000 2.589 251 R HA 0.505 4.845 4.340 -0.000 0.000 0.293 251 R C -0.495 175.857 176.300 0.086 0.000 0.963 251 R CA -0.626 55.515 56.100 0.069 0.000 0.905 251 R CB 2.188 32.529 30.300 0.068 0.000 1.144 251 R HN 0.418 nan 8.270 nan 0.000 0.459 252 Q N 1.915 121.754 119.800 0.064 0.000 2.330 252 Q HA 0.256 4.596 4.340 -0.000 0.000 0.269 252 Q C -1.211 174.816 176.000 0.045 0.000 1.022 252 Q CA -0.634 55.208 55.803 0.065 0.000 0.796 252 Q CB 2.514 31.292 28.738 0.067 0.000 1.271 252 Q HN 0.414 nan 8.270 nan 0.000 0.450 253 N N 3.608 122.329 118.700 0.035 0.000 2.448 253 N HA 0.099 4.839 4.740 -0.000 0.000 0.279 253 N C 0.092 175.609 175.510 0.012 0.000 1.025 253 N CA -0.229 52.832 53.050 0.018 0.000 0.898 253 N CB 1.494 39.986 38.487 0.008 0.000 1.303 253 N HN 0.487 nan 8.380 nan 0.000 0.495 254 L N 4.131 125.363 121.223 0.015 0.000 2.093 254 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 254 L C 2.263 179.133 176.870 0.001 0.000 1.085 254 L CA 1.970 56.820 54.840 0.017 0.000 0.755 254 L CB -0.687 41.385 42.059 0.022 0.000 0.904 254 L HN 0.712 nan 8.230 nan 0.000 0.435 255 Q N 0.003 119.799 119.800 -0.007 0.000 2.050 255 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 255 Q C 2.259 178.240 176.000 -0.032 0.000 0.980 255 Q CA 2.312 58.104 55.803 -0.017 0.000 0.840 255 Q CB -0.318 28.411 28.738 -0.016 0.000 0.898 255 Q HN 0.657 nan 8.270 nan 0.000 0.424 256 E N -1.107 119.071 120.200 -0.037 0.000 2.107 256 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 256 E C 1.751 178.305 176.600 -0.075 0.000 0.982 256 E CA 0.846 57.208 56.400 -0.063 0.000 0.809 256 E CB -0.222 29.436 29.700 -0.070 0.000 0.756 256 E HN 0.454 nan 8.360 nan 0.000 0.459 257 A N 0.993 123.783 122.820 -0.051 0.000 1.877 257 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 257 A C 2.360 179.898 177.584 -0.078 0.000 1.186 257 A CA 2.162 54.168 52.037 -0.051 0.000 0.620 257 A CB -0.827 18.175 19.000 0.003 0.000 0.822 257 A HN 0.456 nan 8.150 nan 0.000 0.443 258 S N 0.185 115.852 115.700 -0.055 0.000 2.383 258 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 258 S C 1.443 175.997 174.600 -0.077 0.000 1.026 258 S CA 1.394 59.556 58.200 -0.063 0.000 0.981 258 S CB -0.586 62.593 63.200 -0.035 0.000 0.818 258 S HN 0.492 nan 8.310 nan 0.000 0.472 259 D N 1.729 122.087 120.400 -0.070 0.000 2.116 259 D HA -0.077 4.563 4.640 -0.000 0.000 0.193 259 D C 2.093 178.341 176.300 -0.087 0.000 0.998 259 D CA 1.242 55.199 54.000 -0.072 0.000 0.836 259 D CB -0.673 40.086 40.800 -0.069 0.000 0.951 259 D HN 0.344 nan 8.370 nan 0.000 0.449 260 V N 0.791 120.644 119.914 -0.102 0.000 2.358 260 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 260 V C 2.574 178.593 176.094 -0.125 0.000 1.047 260 V CA 1.057 63.292 62.300 -0.109 0.000 1.035 260 V CB -0.384 31.370 31.823 -0.116 0.000 0.658 260 V HN 0.200 nan 8.190 nan 0.000 0.452 261 L N -0.251 120.874 121.223 -0.163 0.000 2.093 261 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 261 L C 2.332 179.123 176.870 -0.132 0.000 1.085 261 L CA 1.727 56.449 54.840 -0.196 0.000 0.755 261 L CB -0.641 41.262 42.059 -0.260 0.000 0.904 261 L HN 0.350 nan 8.230 nan 0.000 0.435 262 D N 0.258 120.594 120.400 -0.107 0.000 2.097 262 D HA -0.248 4.392 4.640 -0.000 0.000 0.195 262 D C 1.796 178.047 176.300 -0.082 0.000 0.989 262 D CA 1.369 55.316 54.000 -0.089 0.000 0.827 262 D CB 0.054 40.809 40.800 -0.076 0.000 0.966 262 D HN 0.240 nan 8.370 nan 0.000 0.456 263 D N -0.745 119.609 120.400 -0.078 0.000 2.178 263 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 263 D C 1.963 178.229 176.300 -0.056 0.000 0.980 263 D CA 0.961 54.920 54.000 -0.069 0.000 0.842 263 D CB 0.053 40.812 40.800 -0.069 0.000 0.948 263 D HN 0.287 nan 8.370 nan 0.000 0.472 264 Q N -0.338 119.436 119.800 -0.043 0.000 2.084 264 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 264 Q C 2.357 178.402 176.000 0.076 0.000 0.978 264 Q CA 1.095 56.915 55.803 0.027 0.000 0.844 264 Q CB -0.016 28.736 28.738 0.024 0.000 0.898 264 Q HN 0.470 nan 8.270 nan 0.000 0.426 265 I N 0.624 121.181 120.570 -0.022 0.000 2.252 265 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 265 I C 2.182 178.266 176.117 -0.056 0.000 1.102 265 I CA 0.813 62.081 61.300 -0.053 0.000 1.385 265 I CB -0.228 37.703 38.000 -0.115 0.000 1.064 265 I HN 0.132 nan 8.210 nan 0.000 0.414 266 E N 0.908 121.062 120.200 -0.076 0.000 2.110 266 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 266 E C 2.385 178.926 176.600 -0.098 0.000 0.988 266 E CA 1.821 58.162 56.400 -0.098 0.000 0.804 266 E CB -0.266 29.381 29.700 -0.089 0.000 0.745 266 E HN 0.551 nan 8.360 nan 0.000 0.458 267 S N -0.367 115.277 115.700 -0.093 0.000 2.414 267 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 267 S C 1.965 176.434 174.600 -0.218 0.000 1.022 267 S CA 0.200 58.306 58.200 -0.158 0.000 0.958 267 S CB -0.481 62.602 63.200 -0.195 0.000 0.797 267 S HN 0.060 nan 8.310 nan 0.000 0.493 268 F N 2.964 122.830 119.950 -0.140 0.000 2.234 268 F HA 0.011 4.537 4.527 -0.000 0.000 0.299 268 F C 2.791 178.499 175.800 -0.153 0.000 1.087 268 F CA 1.286 59.200 58.000 -0.143 0.000 1.340 268 F CB -1.080 37.822 39.000 -0.162 0.000 1.031 268 F HN 0.180 nan 8.300 nan 0.000 0.500 269 T N -0.382 114.139 114.554 -0.054 0.000 2.720 269 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 269 T C 1.989 176.616 174.700 -0.122 0.000 1.037 269 T CA 1.520 63.486 62.100 -0.224 0.000 1.144 269 T CB -0.208 68.439 68.868 -0.369 0.000 0.864 269 T HN 0.164 nan 8.240 nan 0.000 0.444 270 K N 0.427 120.772 120.400 -0.092 0.000 2.057 270 K HA 0.062 4.382 4.320 -0.000 0.000 0.207 270 K C 2.199 178.786 176.600 -0.022 0.000 1.049 270 K CA 1.038 57.296 56.287 -0.048 0.000 0.931 270 K CB -0.276 32.179 32.500 -0.076 0.000 0.714 270 K HN 0.313 nan 8.250 nan 0.000 0.440 271 I N 0.934 121.467 120.570 -0.062 0.000 2.286 271 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 271 I C 2.002 178.162 176.117 0.071 0.000 1.115 271 I CA 0.862 62.132 61.300 -0.050 0.000 1.392 271 I CB -0.177 37.723 38.000 -0.167 0.000 1.065 271 I HN 0.162 nan 8.210 nan 0.000 0.418 272 I N 0.316 120.976 120.570 0.150 0.000 2.286 272 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 272 I C 2.551 178.879 176.117 0.351 0.000 1.104 272 I CA 1.469 62.958 61.300 0.315 0.000 1.397 272 I CB -1.099 37.089 38.000 0.312 0.000 1.072 272 I HN 0.404 nan 8.210 nan 0.000 0.417 273 Q N 1.052 121.017 119.800 0.274 0.000 2.061 273 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 273 Q C 1.976 178.053 176.000 0.128 0.000 0.984 273 Q CA 1.838 57.784 55.803 0.237 0.000 0.846 273 Q CB 0.087 28.957 28.738 0.219 0.000 0.902 273 Q HN 0.438 nan 8.270 nan 0.000 0.421 274 N N -0.421 118.333 118.700 0.089 0.000 2.142 274 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 274 N C 1.632 177.154 175.510 0.021 0.000 1.023 274 N CA 1.621 54.695 53.050 0.039 0.000 0.852 274 N CB -0.564 37.932 38.487 0.016 0.000 0.998 274 N HN 0.435 nan 8.380 nan 0.000 0.424 275 H N -0.686 118.338 119.070 -0.076 0.000 2.357 275 H HA -0.028 4.528 4.556 -0.000 0.000 0.301 275 H C 0.956 176.110 175.328 -0.289 0.000 1.082 275 H CA 1.598 57.517 56.048 -0.215 0.000 1.342 275 H CB -0.150 29.414 29.762 -0.330 0.000 1.389 275 H HN 0.191 nan 8.280 nan 0.000 0.511 276 Y N 0.700 120.976 120.300 -0.040 0.000 2.466 276 Y HA 0.194 4.744 4.550 -0.000 0.000 0.272 276 Y C 0.401 176.221 175.900 -0.134 0.000 1.169 276 Y CA 0.158 58.187 58.100 -0.117 0.000 1.285 276 Y CB 0.216 38.636 38.460 -0.067 0.000 1.078 276 Y HN 0.076 nan 8.280 nan 0.000 0.523 277 K N 0.534 120.937 120.400 0.004 0.000 3.148 277 K HA -0.213 4.107 4.320 -0.000 0.000 0.267 277 K C -0.712 175.866 176.600 -0.036 0.000 0.996 277 K CA 0.228 56.502 56.287 -0.021 0.000 0.737 277 K CB -1.899 30.574 32.500 -0.044 0.000 1.308 277 K HN 0.322 nan 8.250 nan 0.000 0.470 278 L N 1.077 122.270 121.223 -0.049 0.000 2.357 278 L HA 0.251 4.591 4.340 -0.000 0.000 0.273 278 L C 0.980 177.792 176.870 -0.098 0.000 1.080 278 L CA -0.536 54.205 54.840 -0.166 0.000 0.803 278 L CB 1.570 43.419 42.059 -0.351 0.000 1.174 278 L HN 0.248 nan 8.230 nan 0.000 0.443 279 S N 1.716 117.345 115.700 -0.117 0.000 2.616 279 S HA 0.340 4.810 4.470 -0.000 0.000 0.277 279 S C -1.764 172.816 174.600 -0.035 0.000 1.234 279 S CA -1.261 56.914 58.200 -0.042 0.000 1.028 279 S CB 1.284 64.468 63.200 -0.026 0.000 0.988 279 S HN 0.499 nan 8.310 nan 0.000 0.522 280 P HA -0.103 nan 4.420 nan 0.000 0.222 280 P C 0.562 177.957 177.300 0.159 0.000 1.147 280 P CA 0.892 64.140 63.100 0.246 0.000 0.790 280 P CB -0.079 31.730 31.700 0.181 0.000 0.780 281 N N 0.442 119.179 118.700 0.062 0.000 2.443 281 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 281 N C 1.186 176.708 175.510 0.020 0.000 1.037 281 N CA 0.940 54.017 53.050 0.045 0.000 0.896 281 N CB -0.635 37.867 38.487 0.026 0.000 0.959 281 N HN 0.257 nan 8.380 nan 0.000 0.442 282 D N -0.386 119.971 120.400 -0.071 0.000 2.312 282 D HA -0.043 4.597 4.640 -0.000 0.000 0.211 282 D C -0.060 176.174 176.300 -0.110 0.000 0.964 282 D CA 0.464 54.401 54.000 -0.105 0.000 0.877 282 D CB 0.016 40.650 40.800 -0.275 0.000 0.924 282 D HN 0.147 nan 8.370 nan 0.000 0.515 283 F N 0.692 120.713 119.950 0.119 0.000 2.394 283 F HA 0.520 5.047 4.527 -0.000 0.000 0.340 283 F C 0.728 176.565 175.800 0.061 0.000 1.105 283 F CA -0.828 57.231 58.000 0.099 0.000 1.124 283 F CB 1.372 40.401 39.000 0.048 0.000 1.145 283 F HN -0.230 nan 8.300 nan 0.000 0.505 284 A N 1.333 124.301 122.820 0.246 0.000 2.552 284 A HA 0.526 4.846 4.320 -0.000 0.000 0.288 284 A C -1.568 176.062 177.584 0.078 0.000 1.193 284 A CA -0.759 51.358 52.037 0.133 0.000 0.713 284 A CB 1.139 20.202 19.000 0.104 0.000 1.305 284 A HN 0.511 nan 8.150 nan 0.000 0.424 285 D N 0.891 121.315 120.400 0.039 0.000 2.352 285 D HA 0.331 4.971 4.640 -0.000 0.000 0.245 285 D C -1.538 174.747 176.300 -0.025 0.000 1.224 285 D CA -1.694 52.302 54.000 -0.007 0.000 0.879 285 D CB 1.081 41.880 40.800 -0.002 0.000 1.057 285 D HN 0.150 nan 8.370 nan 0.000 0.491 286 P HA -0.051 nan 4.420 nan 0.000 0.242 286 P C 0.934 178.196 177.300 -0.063 0.000 1.197 286 P CA 0.585 63.552 63.100 -0.222 0.000 0.765 286 P CB -0.010 31.177 31.700 -0.855 0.000 0.936 287 T N -2.531 111.996 114.554 -0.046 0.000 3.081 287 T HA 0.121 4.471 4.350 -0.000 0.000 0.255 287 T C 1.140 175.852 174.700 0.020 0.000 1.113 287 T CA -0.146 61.947 62.100 -0.013 0.000 1.082 287 T CB -0.634 68.213 68.868 -0.034 0.000 0.939 287 T HN 0.173 nan 8.240 nan 0.000 0.506 288 I N -1.365 119.225 120.570 0.033 0.000 2.750 288 I HA 0.558 4.728 4.170 -0.000 0.000 0.308 288 I C -0.238 175.917 176.117 0.065 0.000 1.016 288 I CA -1.535 59.788 61.300 0.039 0.000 1.098 288 I CB 1.804 39.819 38.000 0.025 0.000 1.279 288 I HN -0.092 nan 8.210 nan 0.000 0.454 289 Q N 2.897 122.728 119.800 0.052 0.000 2.330 289 Q HA 0.308 4.648 4.340 -0.000 0.000 0.279 289 Q C -0.484 175.546 176.000 0.051 0.000 1.024 289 Q CA 0.043 55.878 55.803 0.054 0.000 0.900 289 Q CB 0.746 29.505 28.738 0.036 0.000 1.221 289 Q HN 0.908 nan 8.270 nan 0.000 0.396 290 S N 1.898 117.630 115.700 0.053 0.000 2.651 290 S HA 0.258 4.728 4.470 -0.000 0.000 0.279 290 S C 0.089 174.701 174.600 0.020 0.000 1.148 290 S CA -0.735 57.488 58.200 0.038 0.000 0.837 290 S CB 1.750 64.980 63.200 0.050 0.000 1.138 290 S HN 0.797 nan 8.310 nan 0.000 0.478 291 Q N 0.519 120.326 119.800 0.010 0.000 2.302 291 Q HA 0.194 4.534 4.340 -0.000 0.000 0.202 291 Q C 0.281 176.274 176.000 -0.012 0.000 0.936 291 Q CA 0.676 56.478 55.803 -0.003 0.000 0.886 291 Q CB 0.211 28.947 28.738 -0.003 0.000 0.986 291 Q HN 0.823 nan 8.270 nan 0.000 0.487 292 S N 0.280 115.977 115.700 -0.006 0.000 2.565 292 S HA 0.330 4.800 4.470 -0.000 0.000 0.290 292 S C -0.424 174.162 174.600 -0.024 0.000 1.150 292 S CA -0.927 57.263 58.200 -0.017 0.000 1.058 292 S CB 2.079 65.275 63.200 -0.008 0.000 1.032 292 S HN 0.052 nan 8.310 nan 0.000 0.510 293 E N 0.962 121.126 120.200 -0.059 0.000 2.384 293 E HA 0.342 4.692 4.350 -0.000 0.000 0.266 293 E C -0.219 176.322 176.600 -0.100 0.000 1.012 293 E CA -0.116 56.227 56.400 -0.097 0.000 0.901 293 E CB 0.436 30.046 29.700 -0.150 0.000 0.967 293 E HN 0.667 nan 8.360 nan 0.000 0.435 294 I N -0.495 120.037 120.570 -0.063 0.000 3.042 294 I HA 0.421 4.590 4.170 -0.000 0.000 0.310 294 I C -1.285 174.775 176.117 -0.095 0.000 1.117 294 I CA -1.123 60.160 61.300 -0.028 0.000 1.003 294 I CB 1.344 39.420 38.000 0.127 0.000 1.228 294 I HN 0.292 nan 8.210 nan 0.000 0.443 295 Y N 2.630 122.980 120.300 0.083 0.000 2.323 295 Y HA 0.786 5.336 4.550 -0.000 0.000 0.331 295 Y C 0.430 176.507 175.900 0.295 0.000 1.092 295 Y CA -0.273 57.901 58.100 0.123 0.000 1.150 295 Y CB 1.803 40.163 38.460 -0.165 0.000 1.200 295 Y HN 0.817 nan 8.280 nan 0.000 0.472 296 A N 2.295 125.357 122.820 0.404 0.000 2.475 296 A HA 0.877 5.197 4.320 -0.000 0.000 0.301 296 A C -1.754 175.841 177.584 0.019 0.000 1.059 296 A CA -0.714 51.425 52.037 0.170 0.000 0.710 296 A CB 1.320 20.242 19.000 -0.129 0.000 1.288 296 A HN 0.469 nan 8.150 nan 0.000 0.408 297 V N 0.581 120.411 119.914 -0.140 0.000 2.735 297 V HA 0.918 5.038 4.120 -0.000 0.000 0.310 297 V C 0.543 176.470 176.094 -0.278 0.000 1.061 297 V CA 0.405 62.550 62.300 -0.257 0.000 0.913 297 V CB 1.743 33.395 31.823 -0.285 0.000 1.005 297 V HN 1.749 nan 8.190 nan 0.000 0.428 298 G N 2.997 111.593 108.800 -0.339 0.000 2.489 298 G HA2 0.558 4.518 3.960 -0.000 0.000 0.305 298 G HA3 0.558 4.518 3.960 -0.000 0.000 0.305 298 G C -1.769 172.935 174.900 -0.326 0.000 1.311 298 G CA -0.919 44.010 45.100 -0.286 0.000 0.813 298 G HN 0.671 nan 8.290 nan 0.000 0.480 299 R N 0.190 120.535 120.500 -0.258 0.000 2.393 299 R HA 0.504 4.844 4.340 -0.000 0.000 0.310 299 R C -0.293 175.853 176.300 -0.256 0.000 0.968 299 R CA -0.786 55.156 56.100 -0.265 0.000 0.867 299 R CB 0.744 30.935 30.300 -0.181 0.000 1.124 299 R HN 0.311 nan 8.270 nan 0.000 0.450 300 I N 6.442 126.810 120.570 -0.337 0.000 2.587 300 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 300 I C 0.467 176.461 176.117 -0.206 0.000 1.134 300 I CA 0.356 61.472 61.300 -0.305 0.000 1.410 300 I CB 0.339 38.086 38.000 -0.423 0.000 1.392 300 I HN 0.445 nan 8.210 nan 0.000 0.545 301 V N 6.242 126.063 119.914 -0.155 0.000 3.102 301 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 301 V C -2.727 173.271 176.094 -0.160 0.000 1.135 301 V CA -2.220 59.997 62.300 -0.138 0.000 1.022 301 V CB 1.986 33.758 31.823 -0.085 0.000 1.056 301 V HN 0.463 nan 8.190 nan 0.000 0.436 302 P HA 0.225 nan 4.420 nan 0.000 0.274 302 P C -0.253 176.985 177.300 -0.104 0.000 1.237 302 P CA 0.213 63.162 63.100 -0.251 0.000 0.793 302 P CB 0.674 32.046 31.700 -0.546 0.000 0.977 303 D N -1.156 119.217 120.400 -0.045 0.000 2.317 303 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 303 D C 0.305 176.610 176.300 0.008 0.000 0.966 303 D CA 0.642 54.635 54.000 -0.011 0.000 0.876 303 D CB -0.076 40.730 40.800 0.010 0.000 0.927 303 D HN 0.236 nan 8.370 nan 0.000 0.519 304 S N 0.280 116.005 115.700 0.042 0.000 2.513 304 S HA 0.427 4.897 4.470 -0.000 0.000 0.299 304 S C -2.123 172.552 174.600 0.126 0.000 1.087 304 S CA -1.552 56.690 58.200 0.071 0.000 1.012 304 S CB 2.118 65.367 63.200 0.082 0.000 1.044 304 S HN -0.230 nan 8.310 nan 0.000 0.485 305 P HA 0.047 nan 4.420 nan 0.000 0.226 305 P C 0.250 177.655 177.300 0.175 0.000 1.153 305 P CA 0.762 63.945 63.100 0.138 0.000 0.777 305 P CB -0.394 31.351 31.700 0.076 0.000 0.794 306 T N -1.559 113.069 114.554 0.122 0.000 3.254 306 T HA 0.440 4.790 4.350 -0.000 0.000 0.385 306 T C -0.305 174.423 174.700 0.047 0.000 1.528 306 T CA -0.869 61.253 62.100 0.037 0.000 1.212 306 T CB -0.916 67.955 68.868 0.006 0.000 1.145 306 T HN 0.104 nan 8.240 nan 0.000 0.631 307 Y N -0.389 119.905 120.300 -0.011 0.000 2.420 307 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 307 Y C 0.120 176.011 175.900 -0.015 0.000 1.094 307 Y CA -1.714 56.383 58.100 -0.005 0.000 1.126 307 Y CB 0.835 39.296 38.460 0.001 0.000 1.217 307 Y HN 0.373 nan 8.280 nan 0.000 0.462 308 D N 2.667 123.111 120.400 0.074 0.000 2.601 308 D HA -0.130 4.510 4.640 -0.000 0.000 0.229 308 D C 0.468 176.783 176.300 0.025 0.000 1.140 308 D CA 0.596 54.614 54.000 0.029 0.000 0.862 308 D CB 0.964 41.831 40.800 0.110 0.000 1.192 308 D HN 0.896 nan 8.370 nan 0.000 0.480 309 K N 1.906 122.213 120.400 -0.156 0.000 2.152 309 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 309 K C 0.326 176.811 176.600 -0.191 0.000 1.048 309 K CA 0.835 56.949 56.287 -0.288 0.000 0.933 309 K CB 0.006 32.148 32.500 -0.596 0.000 0.721 309 K HN 0.318 nan 8.250 nan 0.000 0.447 310 F N 1.264 121.280 119.950 0.109 0.000 2.332 310 F HA 0.320 4.847 4.527 -0.000 0.000 0.368 310 F C 0.045 175.905 175.800 0.100 0.000 1.110 310 F CA -0.985 57.070 58.000 0.092 0.000 1.087 310 F CB 0.520 39.554 39.000 0.056 0.000 1.235 310 F HN -0.203 nan 8.300 nan 0.000 0.470 311 L N 3.680 125.079 121.223 0.293 0.000 2.387 311 L HA 0.534 4.874 4.340 -0.000 0.000 0.266 311 L C -0.288 176.668 176.870 0.142 0.000 1.059 311 L CA -0.744 54.204 54.840 0.180 0.000 0.801 311 L CB 1.528 43.656 42.059 0.116 0.000 1.223 311 L HN 0.687 nan 8.230 nan 0.000 0.456 312 N N -0.879 117.884 118.700 0.105 0.000 2.972 312 N HA 0.457 5.197 4.740 -0.000 0.000 0.262 312 N C -2.654 172.901 175.510 0.075 0.000 1.478 312 N CA -1.610 51.485 53.050 0.076 0.000 0.841 312 N CB 0.771 39.293 38.487 0.058 0.000 1.512 312 N HN 0.047 nan 8.380 nan 0.000 0.548 313 P HA 0.034 nan 4.420 nan 0.000 0.239 313 P C -0.265 177.074 177.300 0.065 0.000 1.184 313 P CA 1.031 64.168 63.100 0.062 0.000 0.760 313 P CB 0.164 31.871 31.700 0.013 0.000 0.884 314 E N -1.458 118.778 120.200 0.060 0.000 2.501 314 E HA 0.073 4.423 4.350 -0.000 0.000 0.201 314 E C 0.543 177.201 176.600 0.098 0.000 1.016 314 E CA 0.089 56.530 56.400 0.068 0.000 0.920 314 E CB 0.037 29.765 29.700 0.046 0.000 1.023 314 E HN 0.123 nan 8.360 nan 0.000 0.474 315 S N -0.335 115.420 115.700 0.091 0.000 2.835 315 S HA 0.380 4.850 4.470 -0.000 0.000 0.248 315 S C -0.167 174.466 174.600 0.054 0.000 1.070 315 S CA -0.617 57.632 58.200 0.081 0.000 1.090 315 S CB -0.090 63.159 63.200 0.082 0.000 0.978 315 S HN -0.016 nan 8.310 nan 0.000 0.510 316 L N 0.988 122.252 121.223 0.068 0.000 2.341 316 L HA 0.751 5.091 4.340 -0.000 0.000 0.267 316 L C -0.268 176.624 176.870 0.038 0.000 1.009 316 L CA -0.568 54.294 54.840 0.037 0.000 0.819 316 L CB 2.292 44.399 42.059 0.080 0.000 1.323 316 L HN 0.191 nan 8.230 nan 0.000 0.425 317 S N 1.351 117.046 115.700 -0.009 0.000 2.667 317 S HA 0.678 5.148 4.470 -0.000 0.000 0.292 317 S C -1.270 173.309 174.600 -0.034 0.000 1.126 317 S CA -0.551 57.646 58.200 -0.005 0.000 0.881 317 S CB 2.492 65.677 63.200 -0.024 0.000 1.132 317 S HN 0.375 nan 8.310 nan 0.000 0.492 318 L N 2.123 123.332 121.223 -0.024 0.000 2.305 318 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 318 L C -0.237 176.579 176.870 -0.090 0.000 1.013 318 L CA -0.136 54.666 54.840 -0.064 0.000 0.819 318 L CB 1.209 43.255 42.059 -0.023 0.000 1.227 318 L HN 0.740 nan 8.230 nan 0.000 0.417 319 E N 2.878 123.011 120.200 -0.111 0.000 2.200 319 E HA 0.364 4.714 4.350 -0.000 0.000 0.283 319 E C -0.708 175.817 176.600 -0.125 0.000 1.015 319 E CA -0.487 55.852 56.400 -0.101 0.000 0.819 319 E CB 0.871 30.520 29.700 -0.086 0.000 1.081 319 E HN 0.736 nan 8.360 nan 0.000 0.397 320 T N 1.035 115.522 114.554 -0.111 0.000 2.927 320 T HA 0.367 4.717 4.350 -0.000 0.000 0.281 320 T C 0.556 175.193 174.700 -0.104 0.000 0.998 320 T CA -0.697 61.331 62.100 -0.120 0.000 1.019 320 T CB 1.416 70.220 68.868 -0.107 0.000 1.061 320 T HN 0.451 nan 8.240 nan 0.000 0.518 321 S N 0.807 116.441 115.700 -0.110 0.000 2.617 321 S HA 0.241 4.711 4.470 -0.000 0.000 0.259 321 S C 1.317 175.872 174.600 -0.074 0.000 1.301 321 S CA -0.842 57.301 58.200 -0.095 0.000 0.984 321 S CB 0.445 63.582 63.200 -0.105 0.000 0.954 321 S HN 0.783 nan 8.310 nan 0.000 0.572 322 R N -0.179 120.282 120.500 -0.064 0.000 2.081 322 R HA 0.001 4.341 4.340 -0.000 0.000 0.235 322 R C 2.351 178.623 176.300 -0.046 0.000 1.131 322 R CA 1.899 57.969 56.100 -0.050 0.000 0.960 322 R CB -0.442 29.831 30.300 -0.045 0.000 0.856 322 R HN 0.669 nan 8.270 nan 0.000 0.436 323 M N -0.852 118.718 119.600 -0.051 0.000 2.334 323 M HA 0.023 4.503 4.480 -0.000 0.000 0.266 323 M C 2.296 178.571 176.300 -0.042 0.000 1.082 323 M CA 1.345 56.620 55.300 -0.042 0.000 1.141 323 M CB -0.073 32.501 32.600 -0.044 0.000 1.380 323 M HN 0.310 nan 8.290 nan 0.000 0.440 324 G N -0.157 108.607 108.800 -0.060 0.000 2.394 324 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.215 324 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.215 324 G C 1.104 175.976 174.900 -0.047 0.000 1.165 324 G CA 0.969 46.033 45.100 -0.060 0.000 0.784 324 G HN 0.559 nan 8.290 nan 0.000 0.535 325 G N -1.013 107.756 108.800 -0.053 0.000 5.253 325 G HA2 0.367 4.327 3.960 -0.000 0.000 0.238 325 G HA3 0.367 4.327 3.960 -0.000 0.000 0.238 325 G C 0.309 175.186 174.900 -0.039 0.000 0.867 325 G CA 0.367 45.440 45.100 -0.045 0.000 0.717 325 G HN 0.809 nan 8.290 nan 0.000 0.405 326 V N -0.347 119.545 119.914 -0.035 0.000 4.766 326 V HA -0.274 3.846 4.120 -0.000 0.000 0.260 326 V C 2.054 178.128 176.094 -0.034 0.000 0.542 326 V CA 1.406 63.688 62.300 -0.031 0.000 0.766 326 V CB -1.987 29.822 31.823 -0.023 0.000 0.697 326 V HN 1.988 nan 8.190 nan 0.000 1.171 327 G N -0.853 107.920 108.800 -0.044 0.000 2.189 327 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 327 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 327 G C 0.350 175.224 174.900 -0.044 0.000 0.975 327 G CA 0.685 45.757 45.100 -0.046 0.000 0.644 327 G HN 0.818 nan 8.290 nan 0.000 0.537 328 R N 0.100 120.575 120.500 -0.043 0.000 2.734 328 R HA 0.445 4.785 4.340 -0.000 0.000 0.266 328 R C 0.628 176.898 176.300 -0.051 0.000 1.044 328 R CA 0.111 56.186 56.100 -0.040 0.000 1.128 328 R CB 0.351 30.630 30.300 -0.036 0.000 1.010 328 R HN 0.323 nan 8.270 nan 0.000 0.461 329 R N 0.835 121.308 120.500 -0.045 0.000 2.460 329 R HA 0.419 4.759 4.340 -0.000 0.000 0.303 329 R C -1.066 175.207 176.300 -0.046 0.000 0.968 329 R CA -0.682 55.389 56.100 -0.049 0.000 0.889 329 R CB 2.081 32.356 30.300 -0.041 0.000 1.123 329 R HN 0.250 nan 8.270 nan 0.000 0.455 330 V N 3.568 123.456 119.914 -0.043 0.000 2.656 330 V HA 0.402 4.522 4.120 -0.000 0.000 0.307 330 V C -0.406 175.690 176.094 0.004 0.000 1.051 330 V CA -0.988 61.297 62.300 -0.025 0.000 0.893 330 V CB 1.836 33.660 31.823 0.002 0.000 0.999 330 V HN 0.714 nan 8.190 nan 0.000 0.426 331 R N 5.078 125.560 120.500 -0.030 0.000 2.623 331 R HA 0.336 4.676 4.340 -0.000 0.000 0.271 331 R C -0.677 175.754 176.300 0.217 0.000 1.043 331 R CA 0.111 56.224 56.100 0.023 0.000 1.083 331 R CB 0.313 30.500 30.300 -0.188 0.000 0.974 331 R HN 0.617 nan 8.270 nan 0.000 0.436 332 L N 2.345 123.707 121.223 0.231 0.000 2.282 332 L HA 0.193 4.533 4.340 -0.000 0.000 0.288 332 L C -0.192 176.794 176.870 0.194 0.000 1.033 332 L CA -0.644 54.323 54.840 0.212 0.000 0.807 332 L CB 1.443 43.574 42.059 0.119 0.000 1.209 332 L HN 0.565 nan 8.230 nan 0.000 0.423 333 D N 4.320 124.769 120.400 0.081 0.000 2.412 333 D HA 0.243 4.883 4.640 -0.000 0.000 0.224 333 D C 0.206 176.430 176.300 -0.127 0.000 1.093 333 D CA -0.161 53.762 54.000 -0.129 0.000 0.850 333 D CB 0.993 41.615 40.800 -0.297 0.000 1.046 333 D HN 0.381 nan 8.370 nan 0.000 0.507 334 L N 2.982 124.153 121.223 -0.087 0.000 2.741 334 L HA 0.082 4.422 4.340 -0.000 0.000 0.237 334 L C 1.907 178.721 176.870 -0.093 0.000 1.178 334 L CA -0.056 54.740 54.840 -0.073 0.000 0.973 334 L CB -0.045 42.016 42.059 0.003 0.000 1.255 334 L HN 0.386 nan 8.230 nan 0.000 0.498 335 S N -1.043 114.586 115.700 -0.119 0.000 2.453 335 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 335 S C 1.559 176.098 174.600 -0.100 0.000 1.005 335 S CA 0.444 58.580 58.200 -0.108 0.000 0.949 335 S CB -0.024 63.102 63.200 -0.124 0.000 0.774 335 S HN 0.422 nan 8.310 nan 0.000 0.510 336 Q N 0.771 120.504 119.800 -0.113 0.000 2.320 336 Q HA 0.352 4.692 4.340 -0.000 0.000 0.201 336 Q C -0.416 175.533 176.000 -0.085 0.000 0.910 336 Q CA 0.096 55.839 55.803 -0.101 0.000 0.946 336 Q CB 0.444 29.110 28.738 -0.119 0.000 1.062 336 Q HN 0.422 nan 8.270 nan 0.000 0.503 337 V N 2.225 122.090 119.914 -0.082 0.000 2.409 337 V HA 0.185 4.305 4.120 -0.000 0.000 0.291 337 V C 0.307 176.361 176.094 -0.067 0.000 1.020 337 V CA -0.457 61.803 62.300 -0.066 0.000 0.848 337 V CB 1.743 33.528 31.823 -0.063 0.000 0.990 337 V HN 0.101 nan 8.190 nan 0.000 0.430 338 N N 2.403 121.069 118.700 -0.056 0.000 2.415 338 N HA 0.070 4.810 4.740 -0.000 0.000 0.176 338 N C 0.270 175.742 175.510 -0.065 0.000 1.042 338 N CA 0.521 53.537 53.050 -0.056 0.000 0.902 338 N CB 0.424 38.885 38.487 -0.043 0.000 0.986 338 N HN 0.620 nan 8.380 nan 0.000 0.447 339 E N 0.679 120.839 120.200 -0.067 0.000 2.244 339 E HA 0.426 4.776 4.350 -0.000 0.000 0.260 339 E C -0.953 175.577 176.600 -0.117 0.000 0.884 339 E CA -0.624 55.731 56.400 -0.075 0.000 0.777 339 E CB 2.017 31.691 29.700 -0.043 0.000 1.197 339 E HN 0.056 nan 8.360 nan 0.000 0.416 340 L N -0.655 120.457 121.223 -0.184 0.000 2.653 340 L HA 0.704 5.044 4.340 -0.000 0.000 0.257 340 L C -0.869 175.806 176.870 -0.324 0.000 0.969 340 L CA -0.669 53.963 54.840 -0.346 0.000 0.869 340 L CB 2.037 43.705 42.059 -0.651 0.000 1.439 340 L HN 0.251 nan 8.230 nan 0.000 0.414 341 S N 1.254 116.774 115.700 -0.301 0.000 2.733 341 S HA 0.879 5.349 4.470 -0.000 0.000 0.294 341 S C -1.597 173.098 174.600 0.158 0.000 1.149 341 S CA -0.272 57.907 58.200 -0.035 0.000 1.034 341 S CB 0.329 63.637 63.200 0.180 0.000 1.015 341 S HN 0.472 nan 8.310 nan 0.000 0.486 342 F N 4.035 124.090 119.950 0.175 0.000 2.579 342 F HA 0.818 5.345 4.527 -0.000 0.000 0.324 342 F C -0.183 175.627 175.800 0.017 0.000 1.058 342 F CA -1.689 56.336 58.000 0.042 0.000 0.944 342 F CB 1.678 40.675 39.000 -0.006 0.000 1.245 342 F HN 0.635 nan 8.300 nan 0.000 0.477 343 F N -0.932 119.044 119.950 0.044 0.000 2.645 343 F HA 0.704 5.231 4.527 -0.000 0.000 0.310 343 F C -1.673 174.070 175.800 -0.094 0.000 1.102 343 F CA -1.608 56.347 58.000 -0.075 0.000 0.952 343 F CB 0.831 39.708 39.000 -0.205 0.000 1.326 343 F HN 0.241 nan 8.300 nan 0.000 0.456 344 L N 2.791 124.043 121.223 0.047 0.000 2.534 344 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 344 L C 1.142 178.025 176.870 0.021 0.000 1.178 344 L CA 1.032 55.844 54.840 -0.046 0.000 0.907 344 L CB 0.124 42.161 42.059 -0.036 0.000 1.164 344 L HN 1.236 nan 8.230 nan 0.000 0.482 345 G N 2.064 110.801 108.800 -0.104 0.000 2.213 345 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 345 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 345 G C 0.309 175.055 174.900 -0.255 0.000 0.992 345 G CA -0.082 45.015 45.100 -0.005 0.000 0.632 345 G HN 0.607 nan 8.290 nan 0.000 0.511 346 Q N 1.135 120.457 119.800 -0.797 0.000 2.300 346 Q HA 0.353 4.693 4.340 -0.000 0.000 0.280 346 Q C 0.263 175.897 176.000 -0.609 0.000 1.033 346 Q CA -0.087 55.131 55.803 -0.975 0.000 0.903 346 Q CB 0.177 27.960 28.738 -1.592 0.000 1.195 346 Q HN 0.324 nan 8.270 nan 0.000 0.386 347 I N 5.428 125.646 120.570 -0.585 0.000 2.365 347 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 347 I C 0.262 175.973 176.117 -0.676 0.000 1.004 347 I CA -0.249 60.667 61.300 -0.640 0.000 1.311 347 I CB 0.540 38.042 38.000 -0.830 0.000 1.401 347 I HN 0.470 nan 8.210 nan 0.000 0.491 348 V N 2.431 121.970 119.914 -0.624 0.000 3.078 348 V HA 0.996 5.116 4.120 -0.000 0.000 0.311 348 V C -0.538 175.134 176.094 -0.704 0.000 1.138 348 V CA -0.921 60.980 62.300 -0.665 0.000 1.007 348 V CB 1.821 33.122 31.823 -0.870 0.000 1.045 348 V HN 0.853 nan 8.190 nan 0.000 0.432 349 A N 2.518 124.975 122.820 -0.606 0.000 2.343 349 A HA 0.953 5.273 4.320 -0.000 0.000 0.308 349 A C -1.376 176.027 177.584 -0.302 0.000 1.092 349 A CA -0.333 51.483 52.037 -0.370 0.000 0.751 349 A CB 0.901 19.852 19.000 -0.081 0.000 1.203 349 A HN 0.814 nan 8.150 nan 0.000 0.452 350 F N 0.655 120.680 119.950 0.125 0.000 2.577 350 F HA 0.598 5.125 4.527 -0.000 0.000 0.318 350 F C 0.352 176.285 175.800 0.222 0.000 1.065 350 F CA -1.043 57.064 58.000 0.179 0.000 0.929 350 F CB 2.283 41.443 39.000 0.266 0.000 1.237 350 F HN 0.508 nan 8.300 nan 0.000 0.468 351 K N 0.933 121.543 120.400 0.351 0.000 2.235 351 K HA 0.755 5.075 4.320 -0.000 0.000 0.266 351 K C -0.317 176.307 176.600 0.040 0.000 0.980 351 K CA -0.273 56.040 56.287 0.043 0.000 0.849 351 K CB 1.376 33.762 32.500 -0.190 0.000 1.098 351 K HN 0.937 nan 8.250 nan 0.000 0.445 352 G N 2.334 111.145 108.800 0.018 0.000 2.494 352 G HA2 0.315 4.275 3.960 -0.000 0.000 0.308 352 G HA3 0.315 4.275 3.960 -0.000 0.000 0.308 352 G C -1.904 172.753 174.900 -0.404 0.000 1.263 352 G CA -0.652 44.231 45.100 -0.362 0.000 0.840 352 G HN 0.476 nan 8.290 nan 0.000 0.479 353 K N -0.252 119.663 120.400 -0.807 0.000 2.543 353 K HA 0.427 4.747 4.320 -0.000 0.000 0.255 353 K C -1.704 174.700 176.600 -0.326 0.000 0.934 353 K CA -0.812 55.273 56.287 -0.337 0.000 0.810 353 K CB 1.916 34.300 32.500 -0.193 0.000 1.315 353 K HN 0.429 nan 8.250 nan 0.000 0.433 354 N N 3.295 122.030 118.700 0.060 0.000 2.558 354 N HA 0.240 4.980 4.740 -0.000 0.000 0.233 354 N C 0.124 175.665 175.510 0.052 0.000 1.038 354 N CA 0.076 53.203 53.050 0.127 0.000 0.934 354 N CB 1.378 40.024 38.487 0.265 0.000 1.175 354 N HN 0.700 nan 8.380 nan 0.000 0.512 355 A N 3.781 126.605 122.820 0.007 0.000 1.897 355 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 355 A C 1.370 178.966 177.584 0.019 0.000 1.181 355 A CA 1.001 53.036 52.037 -0.003 0.000 0.620 355 A CB 0.058 19.039 19.000 -0.032 0.000 0.821 355 A HN 0.721 nan 8.150 nan 0.000 0.443 356 N N -2.344 116.380 118.700 0.041 0.000 2.210 356 N HA 0.219 4.958 4.740 -0.000 0.000 0.203 356 N C 1.108 176.646 175.510 0.046 0.000 1.175 356 N CA 1.052 54.127 53.050 0.042 0.000 0.894 356 N CB 1.277 39.796 38.487 0.053 0.000 1.041 356 N HN 0.596 nan 8.380 nan 0.000 0.506 357 G N 1.646 110.481 108.800 0.058 0.000 2.307 357 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.210 357 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.210 357 G C 0.339 175.258 174.900 0.031 0.000 1.005 357 G CA 0.325 45.451 45.100 0.044 0.000 0.634 357 G HN 0.363 nan 8.290 nan 0.000 0.496 358 D N -0.598 119.821 120.400 0.032 0.000 2.360 358 D HA 0.338 4.978 4.640 -0.000 0.000 0.210 358 D C 0.028 176.229 176.300 -0.165 0.000 1.047 358 D CA 0.455 54.413 54.000 -0.069 0.000 0.854 358 D CB 0.659 41.407 40.800 -0.088 0.000 0.936 358 D HN 0.406 nan 8.370 nan 0.000 0.514 359 Y N -0.451 119.876 120.300 0.046 0.000 2.519 359 Y HA 0.341 4.891 4.550 -0.000 0.000 0.336 359 Y C -1.577 174.386 175.900 0.105 0.000 1.089 359 Y CA -1.522 56.611 58.100 0.055 0.000 1.025 359 Y CB 1.875 40.340 38.460 0.009 0.000 1.318 359 Y HN -0.232 nan 8.280 nan 0.000 0.452 360 F N 2.816 122.866 119.950 0.168 0.000 2.388 360 F HA 0.506 5.033 4.527 -0.000 0.000 0.358 360 F C -0.048 175.753 175.800 0.001 0.000 1.122 360 F CA -0.357 57.680 58.000 0.061 0.000 1.056 360 F CB 0.867 39.891 39.000 0.039 0.000 1.155 360 F HN 0.378 nan 8.300 nan 0.000 0.461 361 T N 6.157 120.374 114.554 -0.562 0.000 2.749 361 T HA 0.280 4.630 4.350 -0.000 0.000 0.295 361 T C -0.241 174.050 174.700 -0.682 0.000 0.936 361 T CA -0.376 61.440 62.100 -0.473 0.000 1.060 361 T CB 0.800 69.466 68.868 -0.336 0.000 0.904 361 T HN 0.296 nan 8.240 nan 0.000 0.500 362 V N 5.512 125.153 119.914 -0.455 0.000 2.455 362 V HA 0.155 4.275 4.120 -0.000 0.000 0.273 362 V C 1.136 177.072 176.094 -0.263 0.000 1.045 362 V CA -0.409 61.644 62.300 -0.412 0.000 0.976 362 V CB 0.868 32.386 31.823 -0.509 0.000 0.993 362 V HN 0.821 nan 8.190 nan 0.000 0.475 363 N N 2.339 120.912 118.700 -0.211 0.000 2.387 363 N HA 0.042 4.782 4.740 -0.000 0.000 0.176 363 N C 0.583 176.057 175.510 -0.060 0.000 1.022 363 N CA 0.710 53.679 53.050 -0.135 0.000 0.883 363 N CB 0.572 38.973 38.487 -0.143 0.000 1.019 363 N HN 0.763 nan 8.380 nan 0.000 0.435 364 S N -0.354 115.343 115.700 -0.004 0.000 2.579 364 S HA 0.581 5.051 4.470 -0.000 0.000 0.272 364 S C -0.799 173.922 174.600 0.202 0.000 1.141 364 S CA -0.886 57.356 58.200 0.070 0.000 0.843 364 S CB 1.750 64.984 63.200 0.057 0.000 1.122 364 S HN 0.020 nan 8.310 nan 0.000 0.468 365 I N 2.090 122.799 120.570 0.232 0.000 2.312 365 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 365 I C -0.687 175.556 176.117 0.211 0.000 1.008 365 I CA -0.745 60.767 61.300 0.354 0.000 1.226 365 I CB 1.038 39.251 38.000 0.354 0.000 1.371 365 I HN 0.488 nan 8.210 nan 0.000 0.468 366 L N 8.730 130.047 121.223 0.157 0.000 2.325 366 L HA 0.294 4.634 4.340 -0.000 0.000 0.284 366 L C -2.069 174.881 176.870 0.134 0.000 1.089 366 L CA -1.809 53.059 54.840 0.046 0.000 0.836 366 L CB -0.160 41.782 42.059 -0.194 0.000 1.184 366 L HN 0.278 nan 8.230 nan 0.000 0.444 367 P HA 0.020 nan 4.420 nan 0.000 0.265 367 P C -0.282 177.075 177.300 0.094 0.000 1.193 367 P CA -0.030 63.142 63.100 0.120 0.000 0.765 367 P CB 0.393 32.163 31.700 0.117 0.000 0.823 368 L N 5.455 126.653 121.223 -0.040 0.000 2.453 368 L HA 0.183 4.523 4.340 -0.000 0.000 0.272 368 L C -1.582 175.110 176.870 -0.297 0.000 1.182 368 L CA -1.651 53.135 54.840 -0.091 0.000 0.858 368 L CB -0.146 41.859 42.059 -0.090 0.000 1.120 368 L HN 0.240 nan 8.230 nan 0.000 0.474 369 P HA 0.104 nan 4.420 nan 0.000 0.278 369 P C -1.072 175.999 177.300 -0.382 0.000 1.238 369 P CA -0.338 62.452 63.100 -0.517 0.000 0.794 369 P CB 0.471 31.655 31.700 -0.859 0.000 0.955 370 Y N 2.313 122.558 120.300 -0.093 0.000 2.497 370 Y HA 0.147 4.697 4.550 -0.000 0.000 0.334 370 Y C -1.043 174.851 175.900 -0.012 0.000 1.199 370 Y CA -1.395 56.694 58.100 -0.018 0.000 1.425 370 Y CB -0.867 37.593 38.460 0.000 0.000 1.291 370 Y HN 0.333 nan 8.280 nan 0.000 0.562 371 P HA -0.016 nan 4.420 nan 0.000 0.269 371 P C -0.599 176.786 177.300 0.141 0.000 1.215 371 P CA -0.225 62.952 63.100 0.128 0.000 0.780 371 P CB 0.638 32.469 31.700 0.217 0.000 0.898 372 N N 0.231 118.983 118.700 0.087 0.000 2.416 372 N HA 0.062 4.802 4.740 -0.000 0.000 0.246 372 N C 0.214 175.846 175.510 0.204 0.000 1.260 372 N CA 0.341 53.462 53.050 0.118 0.000 0.897 372 N CB 0.048 38.588 38.487 0.089 0.000 1.110 372 N HN 0.326 nan 8.380 nan 0.000 0.439 373 S N 1.339 117.121 115.700 0.137 0.000 2.578 373 S HA 0.448 4.918 4.470 -0.000 0.000 0.283 373 S C -2.192 172.360 174.600 -0.081 0.000 1.195 373 S CA -1.027 57.192 58.200 0.032 0.000 1.050 373 S CB 1.499 64.680 63.200 -0.032 0.000 1.012 373 S HN 0.432 nan 8.310 nan 0.000 0.511 374 P HA 0.288 nan 4.420 nan 0.000 0.274 374 P C -0.750 176.089 177.300 -0.768 0.000 1.231 374 P CA -0.350 62.182 63.100 -0.946 0.000 0.790 374 P CB 0.578 31.209 31.700 -1.782 0.000 0.951 375 V N -1.314 118.296 119.914 -0.506 0.000 3.074 375 V HA 0.870 4.990 4.120 -0.000 0.000 0.314 375 V C -0.543 175.571 176.094 0.033 0.000 1.117 375 V CA -0.820 61.311 62.300 -0.282 0.000 1.014 375 V CB 1.868 33.628 31.823 -0.105 0.000 1.057 375 V HN 0.600 nan 8.190 nan 0.000 0.438 376 S N 0.422 116.244 115.700 0.203 0.000 2.564 376 S HA 0.730 5.200 4.470 -0.000 0.000 0.274 376 S C -0.174 174.568 174.600 0.237 0.000 1.124 376 S CA -0.237 58.130 58.200 0.277 0.000 0.869 376 S CB 1.838 65.284 63.200 0.409 0.000 1.105 376 S HN 1.386 nan 8.310 nan 0.000 0.472 377 T N -0.860 113.786 114.554 0.155 0.000 2.849 377 T HA 0.325 4.675 4.350 -0.000 0.000 0.284 377 T C 1.590 176.323 174.700 0.054 0.000 1.004 377 T CA 0.012 62.197 62.100 0.140 0.000 1.021 377 T CB 0.817 69.728 68.868 0.072 0.000 1.013 377 T HN 0.678 nan 8.240 nan 0.000 0.527 378 S N 1.313 117.037 115.700 0.039 0.000 2.368 378 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 378 S C 1.968 176.490 174.600 -0.130 0.000 1.030 378 S CA 1.149 59.263 58.200 -0.143 0.000 0.999 378 S CB -0.836 62.310 63.200 -0.090 0.000 0.844 378 S HN 0.767 nan 8.310 nan 0.000 0.459 379 Q N 1.441 121.190 119.800 -0.084 0.000 2.077 379 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 379 Q C 2.307 178.186 176.000 -0.201 0.000 0.989 379 Q CA 2.174 57.910 55.803 -0.112 0.000 0.853 379 Q CB -0.414 28.278 28.738 -0.078 0.000 0.907 379 Q HN 0.760 nan 8.270 nan 0.000 0.418 380 E N -0.097 119.965 120.200 -0.230 0.000 2.077 380 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 380 E C 1.892 178.065 176.600 -0.712 0.000 0.989 380 E CA 1.004 57.118 56.400 -0.476 0.000 0.800 380 E CB -0.125 29.387 29.700 -0.312 0.000 0.746 380 E HN 0.298 nan 8.360 nan 0.000 0.452 381 L N 0.612 121.645 121.223 -0.316 0.000 2.156 381 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 381 L C 2.417 179.212 176.870 -0.124 0.000 1.095 381 L CA 0.991 55.753 54.840 -0.128 0.000 0.770 381 L CB -0.154 41.857 42.059 -0.080 0.000 0.914 381 L HN 0.115 nan 8.230 nan 0.000 0.439 382 Q N -0.251 119.447 119.800 -0.169 0.000 2.119 382 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 382 Q C 2.060 177.994 176.000 -0.109 0.000 0.972 382 Q CA 1.363 57.096 55.803 -0.116 0.000 0.847 382 Q CB 0.001 28.675 28.738 -0.107 0.000 0.903 382 Q HN 0.487 nan 8.270 nan 0.000 0.433 383 E N 0.090 120.171 120.200 -0.199 0.000 2.038 383 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 383 E C 1.647 178.226 176.600 -0.034 0.000 1.000 383 E CA 1.193 57.495 56.400 -0.165 0.000 0.803 383 E CB -0.088 29.448 29.700 -0.273 0.000 0.750 383 E HN 0.233 nan 8.360 nan 0.000 0.448 384 F N 1.239 121.163 119.950 -0.044 0.000 2.120 384 F HA -0.239 4.288 4.527 -0.000 0.000 0.300 384 F C 2.563 178.327 175.800 -0.059 0.000 1.095 384 F CA 1.488 59.455 58.000 -0.055 0.000 1.249 384 F CB -1.104 37.855 39.000 -0.067 0.000 0.995 384 F HN 0.110 nan 8.300 nan 0.000 0.480 385 Q N 0.226 120.099 119.800 0.121 0.000 2.096 385 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 385 Q C 2.322 178.340 176.000 0.029 0.000 0.982 385 Q CA 1.813 57.643 55.803 0.046 0.000 0.850 385 Q CB -0.275 28.467 28.738 0.006 0.000 0.901 385 Q HN 0.330 nan 8.270 nan 0.000 0.422 386 A N 1.001 123.833 122.820 0.020 0.000 1.902 386 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 386 A C 1.755 179.356 177.584 0.028 0.000 1.181 386 A CA 1.578 53.623 52.037 0.013 0.000 0.623 386 A CB -0.767 18.231 19.000 -0.002 0.000 0.818 386 A HN 0.506 nan 8.150 nan 0.000 0.443 387 N N 0.338 119.069 118.700 0.052 0.000 2.060 387 N HA -0.169 4.571 4.740 -0.000 0.000 0.195 387 N C 1.401 176.937 175.510 0.043 0.000 1.028 387 N CA 1.708 54.792 53.050 0.055 0.000 0.861 387 N CB -0.560 37.974 38.487 0.078 0.000 1.029 387 N HN 0.522 nan 8.380 nan 0.000 0.428 388 L N 0.539 121.779 121.223 0.029 0.000 2.554 388 L HA 0.086 4.426 4.340 -0.000 0.000 0.226 388 L C -0.218 176.679 176.870 0.044 0.000 1.137 388 L CA 0.147 55.005 54.840 0.029 0.000 0.863 388 L CB -0.350 41.694 42.059 -0.025 0.000 0.985 388 L HN 0.179 nan 8.230 nan 0.000 0.451 389 E N 0.036 120.253 120.200 0.028 0.000 2.246 389 E HA -0.271 4.079 4.350 -0.000 0.000 0.211 389 E C 1.163 177.773 176.600 0.016 0.000 1.278 389 E CA 0.061 56.472 56.400 0.019 0.000 0.694 389 E CB -1.688 28.023 29.700 0.018 0.000 1.166 389 E HN 0.641 nan 8.360 nan 0.000 0.370 390 G N -0.035 108.773 108.800 0.012 0.000 5.155 390 G HA2 -0.481 3.479 3.960 -0.000 0.000 0.239 390 G HA3 -0.481 3.479 3.960 -0.000 0.000 0.239 390 G C 0.615 175.523 174.900 0.013 0.000 1.409 390 G CA 0.977 46.082 45.100 0.008 0.000 0.927 390 G HN 1.306 nan 8.290 nan 0.000 0.710 391 S N 1.164 116.879 115.700 0.025 0.000 2.555 391 S HA 0.394 4.864 4.470 -0.000 0.000 0.264 391 S C 0.710 175.334 174.600 0.039 0.000 1.378 391 S CA 0.879 59.102 58.200 0.038 0.000 0.996 391 S CB 0.636 63.871 63.200 0.059 0.000 0.869 391 S HN 2.127 nan 8.310 nan 0.000 0.546 392 S N 0.700 116.430 115.700 0.050 0.000 2.672 392 S HA 0.590 5.060 4.470 -0.000 0.000 0.276 392 S C -0.373 174.254 174.600 0.046 0.000 1.207 392 S CA -1.088 57.129 58.200 0.029 0.000 1.002 392 S CB 0.722 63.939 63.200 0.028 0.000 0.998 392 S HN 0.817 nan 8.310 nan 0.000 0.542 393 L N 1.105 122.309 121.223 -0.032 0.000 2.305 393 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 393 L C -0.438 176.479 176.870 0.078 0.000 1.085 393 L CA 0.298 55.072 54.840 -0.110 0.000 0.813 393 L CB 0.368 42.330 42.059 -0.161 0.000 1.157 393 L HN 0.664 nan 8.230 nan 0.000 0.436 394 K N 4.407 124.956 120.400 0.247 0.000 2.376 394 K HA 0.669 4.989 4.320 -0.000 0.000 0.257 394 K C -1.604 175.113 176.600 0.196 0.000 0.939 394 K CA -0.758 55.656 56.287 0.212 0.000 0.809 394 K CB 2.222 34.834 32.500 0.187 0.000 1.121 394 K HN 0.406 nan 8.250 nan 0.000 0.425 395 V N 4.776 124.792 119.914 0.171 0.000 2.577 395 V HA 0.440 4.560 4.120 -0.000 0.000 0.303 395 V C -0.408 175.798 176.094 0.187 0.000 1.042 395 V CA -0.949 61.446 62.300 0.157 0.000 0.872 395 V CB 1.760 33.692 31.823 0.181 0.000 0.998 395 V HN 0.644 nan 8.190 nan 0.000 0.423 396 I N 4.573 125.247 120.570 0.173 0.000 2.525 396 I HA 0.653 4.823 4.170 -0.000 0.000 0.301 396 I C -0.449 175.818 176.117 0.251 0.000 0.992 396 I CA -0.688 60.757 61.300 0.243 0.000 1.162 396 I CB 2.050 40.190 38.000 0.233 0.000 1.332 396 I HN 0.298 nan 8.210 nan 0.000 0.458 397 V N 3.607 123.710 119.914 0.316 0.000 2.686 397 V HA 0.584 4.704 4.120 -0.000 0.000 0.306 397 V C -0.035 176.261 176.094 0.338 0.000 1.065 397 V CA -0.546 61.948 62.300 0.324 0.000 0.894 397 V CB 2.056 34.094 31.823 0.358 0.000 1.004 397 V HN 0.949 nan 8.190 nan 0.000 0.424 398 T N 0.213 114.967 114.554 0.334 0.000 2.901 398 T HA 0.783 5.133 4.350 -0.000 0.000 0.293 398 T C -0.783 174.119 174.700 0.336 0.000 1.084 398 T CA -0.654 61.621 62.100 0.293 0.000 1.008 398 T CB 1.913 70.885 68.868 0.173 0.000 1.170 398 T HN 0.710 nan 8.240 nan 0.000 0.509 399 C N 1.144 120.524 119.300 0.133 0.000 2.686 399 C HA 0.858 5.318 4.460 -0.000 0.000 0.318 399 C C 1.162 175.887 174.990 -0.441 0.000 1.160 399 C CA -0.835 58.172 59.018 -0.019 0.000 1.396 399 C CB 0.992 28.683 27.740 -0.083 0.000 1.924 399 C HN 1.330 nan 8.230 nan 0.000 0.471 400 G N 2.721 111.167 108.800 -0.590 0.000 2.667 400 G HA2 0.488 4.448 3.960 -0.000 0.000 0.250 400 G HA3 0.488 4.448 3.960 -0.000 0.000 0.250 400 G C -2.805 171.861 174.900 -0.390 0.000 1.212 400 G CA -0.429 44.174 45.100 -0.829 0.000 0.874 400 G HN 0.507 nan 8.290 nan 0.000 0.561 401 P HA 0.196 nan 4.420 nan 0.000 0.274 401 P C -0.604 176.524 177.300 -0.287 0.000 1.237 401 P CA -0.061 62.883 63.100 -0.260 0.000 0.793 401 P CB 0.518 32.107 31.700 -0.185 0.000 0.977 402 Y N 0.232 120.620 120.300 0.145 0.000 2.462 402 Y HA 0.261 4.811 4.550 -0.000 0.000 0.253 402 Y C 0.755 176.919 175.900 0.440 0.000 1.095 402 Y CA 0.079 58.391 58.100 0.353 0.000 1.283 402 Y CB 0.015 38.727 38.460 0.421 0.000 1.138 402 Y HN 0.243 nan 8.280 nan 0.000 0.522 403 F N -1.326 118.841 119.950 0.360 0.000 2.593 403 F HA 0.911 5.438 4.527 -0.000 0.000 0.320 403 F C 0.019 175.925 175.800 0.177 0.000 1.060 403 F CA -2.502 55.634 58.000 0.226 0.000 0.940 403 F CB 0.394 39.486 39.000 0.155 0.000 1.268 403 F HN -0.204 nan 8.300 nan 0.000 0.475 404 A N 1.629 124.613 122.820 0.273 0.000 2.346 404 A HA 0.232 4.552 4.320 -0.000 0.000 0.255 404 A C 0.815 178.496 177.584 0.161 0.000 1.113 404 A CA -0.266 51.852 52.037 0.135 0.000 0.798 404 A CB -0.116 18.948 19.000 0.108 0.000 1.073 404 A HN 0.891 nan 8.150 nan 0.000 0.502 405 N N 0.146 118.831 118.700 -0.024 0.000 2.354 405 N HA -0.075 4.665 4.740 -0.000 0.000 0.179 405 N C 0.534 175.983 175.510 -0.103 0.000 1.021 405 N CA 1.428 54.317 53.050 -0.268 0.000 0.887 405 N CB 0.032 38.358 38.487 -0.268 0.000 0.974 405 N HN 0.759 nan 8.380 nan 0.000 0.437 406 D N -1.069 119.335 120.400 0.006 0.000 2.402 406 D HA 0.044 4.684 4.640 -0.000 0.000 0.216 406 D C -0.106 176.211 176.300 0.027 0.000 1.128 406 D CA -0.247 53.766 54.000 0.022 0.000 0.833 406 D CB -0.335 40.474 40.800 0.015 0.000 0.971 406 D HN 0.242 nan 8.370 nan 0.000 0.503 407 N N -1.062 117.628 118.700 -0.017 0.000 3.277 407 N HA 0.293 5.033 4.740 -0.000 0.000 0.278 407 N C -1.437 173.862 175.510 -0.352 0.000 1.544 407 N CA -0.902 52.111 53.050 -0.062 0.000 0.869 407 N CB -0.145 38.387 38.487 0.075 0.000 1.584 407 N HN -0.125 nan 8.380 nan 0.000 0.564 408 F N -0.637 119.368 119.950 0.092 0.000 2.850 408 F HA 0.434 4.961 4.527 -0.000 0.000 0.329 408 F C 0.885 176.588 175.800 -0.162 0.000 1.182 408 F CA -0.668 57.225 58.000 -0.179 0.000 1.270 408 F CB 0.442 39.359 39.000 -0.137 0.000 0.979 408 F HN 0.462 nan 8.300 nan 0.000 0.506 409 S N 1.260 117.019 115.700 0.099 0.000 2.510 409 S HA 0.324 4.794 4.470 -0.000 0.000 0.279 409 S C 0.549 175.212 174.600 0.105 0.000 1.284 409 S CA -0.235 58.018 58.200 0.088 0.000 1.059 409 S CB 0.459 63.725 63.200 0.110 0.000 0.901 409 S HN 0.470 nan 8.310 nan 0.000 0.491 410 L N 4.636 125.879 121.223 0.034 0.000 2.965 410 L HA 0.277 4.617 4.340 -0.000 0.000 0.254 410 L C 1.612 178.542 176.870 0.100 0.000 1.220 410 L CA -0.038 54.834 54.840 0.053 0.000 1.023 410 L CB -0.061 41.916 42.059 -0.137 0.000 1.355 410 L HN 0.695 nan 8.230 nan 0.000 0.545 411 E N 0.407 120.672 120.200 0.108 0.000 2.085 411 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 411 E C 1.975 178.678 176.600 0.172 0.000 0.994 411 E CA 1.206 57.673 56.400 0.112 0.000 0.801 411 E CB 0.104 29.858 29.700 0.091 0.000 0.743 411 E HN 0.300 nan 8.360 nan 0.000 0.453 412 L N 0.589 121.950 121.223 0.230 0.000 2.056 412 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 412 L C 2.166 179.329 176.870 0.488 0.000 1.078 412 L CA 1.131 56.151 54.840 0.299 0.000 0.749 412 L CB -0.337 41.877 42.059 0.258 0.000 0.901 412 L HN 0.157 nan 8.230 nan 0.000 0.433 413 L N -0.781 120.755 121.223 0.521 0.000 2.079 413 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 413 L C 2.434 179.493 176.870 0.316 0.000 1.081 413 L CA 1.759 56.834 54.840 0.392 0.000 0.752 413 L CB -0.589 41.553 42.059 0.140 0.000 0.896 413 L HN 0.410 nan 8.230 nan 0.000 0.433 414 Q N -0.747 119.177 119.800 0.207 0.000 2.050 414 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 414 Q C 2.170 178.261 176.000 0.151 0.000 0.980 414 Q CA 1.825 57.710 55.803 0.137 0.000 0.840 414 Q CB -0.259 28.527 28.738 0.080 0.000 0.898 414 Q HN 0.650 nan 8.270 nan 0.000 0.424 415 E N 0.280 120.591 120.200 0.184 0.000 2.070 415 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 415 E C 1.753 178.479 176.600 0.209 0.000 1.004 415 E CA 1.312 57.815 56.400 0.171 0.000 0.805 415 E CB -0.166 29.643 29.700 0.181 0.000 0.744 415 E HN 0.331 nan 8.360 nan 0.000 0.451 416 F N 1.255 121.306 119.950 0.167 0.000 2.075 416 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 416 F C 2.023 177.856 175.800 0.054 0.000 1.113 416 F CA 1.651 59.740 58.000 0.148 0.000 1.218 416 F CB -0.328 38.856 39.000 0.307 0.000 0.984 416 F HN 0.003 nan 8.300 nan 0.000 0.472 417 I N 0.493 121.050 120.570 -0.023 0.000 2.335 417 I HA -0.318 3.852 4.170 -0.000 0.000 0.251 417 I C 2.055 178.068 176.117 -0.173 0.000 1.129 417 I CA 1.982 63.169 61.300 -0.189 0.000 1.402 417 I CB -0.645 37.352 38.000 -0.005 0.000 1.069 417 I HN 0.267 nan 8.210 nan 0.000 0.424 418 D N -0.097 120.257 120.400 -0.076 0.000 2.117 418 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 418 D C 2.312 178.557 176.300 -0.092 0.000 0.982 418 D CA 1.387 55.352 54.000 -0.059 0.000 0.828 418 D CB 0.116 40.911 40.800 -0.008 0.000 0.967 418 D HN 0.118 nan 8.370 nan 0.000 0.464 419 S N -0.614 115.020 115.700 -0.111 0.000 2.368 419 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 419 S C 2.176 176.668 174.600 -0.180 0.000 1.029 419 S CA 1.320 59.459 58.200 -0.103 0.000 0.988 419 S CB -0.579 62.593 63.200 -0.046 0.000 0.838 419 S HN 0.494 nan 8.310 nan 0.000 0.462 420 I N -0.122 120.233 120.570 -0.358 0.000 2.353 420 I HA -0.036 4.134 4.170 -0.000 0.000 0.248 420 I C 1.969 177.963 176.117 -0.204 0.000 1.119 420 I CA 1.499 62.599 61.300 -0.334 0.000 1.417 420 I CB -0.710 36.965 38.000 -0.541 0.000 1.078 420 I HN 0.114 nan 8.210 nan 0.000 0.421 421 N N 2.141 120.732 118.700 -0.182 0.000 2.104 421 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 421 N C 1.249 176.713 175.510 -0.076 0.000 1.024 421 N CA 2.065 55.049 53.050 -0.110 0.000 0.853 421 N CB -0.597 37.837 38.487 -0.088 0.000 1.008 421 N HN 0.633 nan 8.380 nan 0.000 0.424 422 N N -0.909 117.748 118.700 -0.071 0.000 2.227 422 N HA 0.141 4.881 4.740 -0.000 0.000 0.196 422 N C 0.768 176.254 175.510 -0.039 0.000 1.142 422 N CA 0.059 53.082 53.050 -0.046 0.000 0.887 422 N CB 0.925 39.393 38.487 -0.033 0.000 1.022 422 N HN 0.264 nan 8.380 nan 0.000 0.500 423 E N -0.310 119.862 120.200 -0.046 0.000 2.756 423 E HA 0.147 4.497 4.350 -0.000 0.000 0.192 423 E C 1.314 177.896 176.600 -0.030 0.000 1.022 423 E CA 0.119 56.502 56.400 -0.028 0.000 1.224 423 E CB 0.351 30.045 29.700 -0.011 0.000 1.252 423 E HN -0.081 nan 8.360 nan 0.000 0.494 424 V N 1.498 121.388 119.914 -0.040 0.000 2.379 424 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 424 V C 0.378 176.444 176.094 -0.047 0.000 1.044 424 V CA 1.130 63.416 62.300 -0.024 0.000 1.036 424 V CB -0.596 31.221 31.823 -0.011 0.000 0.664 424 V HN 0.336 nan 8.190 nan 0.000 0.453 425 K N -0.032 120.319 120.400 -0.083 0.000 3.653 425 K HA -0.151 4.169 4.320 -0.000 0.000 0.275 425 K C -2.343 174.177 176.600 -0.134 0.000 0.962 425 K CA 0.239 56.460 56.287 -0.109 0.000 0.773 425 K CB -1.446 30.990 32.500 -0.107 0.000 1.463 425 K HN 0.470 nan 8.250 nan 0.000 0.450 426 P HA 0.078 nan 4.420 nan 0.000 0.276 426 P C 0.176 177.400 177.300 -0.128 0.000 1.261 426 P CA -0.114 62.954 63.100 -0.053 0.000 0.800 426 P CB 0.550 32.255 31.700 0.008 0.000 1.066 427 H N -1.553 117.503 119.070 -0.023 0.000 2.448 427 H HA 0.181 4.737 4.556 -0.000 0.000 0.292 427 H C 0.278 175.568 175.328 -0.063 0.000 1.035 427 H CA 0.908 56.934 56.048 -0.038 0.000 1.349 427 H CB 0.218 29.960 29.762 -0.033 0.000 1.425 427 H HN 0.004 nan 8.280 nan 0.000 0.539 428 V N 0.986 120.936 119.914 0.060 0.000 2.888 428 V HA 0.238 4.358 4.120 -0.000 0.000 0.309 428 V C -1.386 174.691 176.094 -0.028 0.000 1.114 428 V CA -1.032 61.248 62.300 -0.033 0.000 0.940 428 V CB 2.806 34.586 31.823 -0.072 0.000 1.021 428 V HN 0.023 nan 8.190 nan 0.000 0.426 429 L N 5.357 126.538 121.223 -0.068 0.000 2.356 429 L HA 0.745 5.085 4.340 -0.000 0.000 0.277 429 L C -1.001 175.845 176.870 -0.041 0.000 0.996 429 L CA 0.064 54.898 54.840 -0.010 0.000 0.822 429 L CB 1.439 43.498 42.059 0.001 0.000 1.256 429 L HN 0.581 nan 8.230 nan 0.000 0.413 430 I N 5.980 126.561 120.570 0.018 0.000 2.362 430 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 430 I C -0.515 175.629 176.117 0.045 0.000 0.994 430 I CA -0.369 60.905 61.300 -0.044 0.000 1.158 430 I CB 1.595 39.568 38.000 -0.045 0.000 1.315 430 I HN 0.563 nan 8.210 nan 0.000 0.451 431 M N 6.412 126.019 119.600 0.011 0.000 2.134 431 M HA 0.472 4.952 4.480 -0.000 0.000 0.310 431 M C -1.187 175.197 176.300 0.140 0.000 0.966 431 M CA -0.398 55.018 55.300 0.195 0.000 0.922 431 M CB 1.746 34.515 32.600 0.283 0.000 1.537 431 M HN 0.287 nan 8.290 nan 0.000 0.424 432 F N 0.844 120.896 119.950 0.170 0.000 2.399 432 F HA 0.624 5.150 4.527 -0.000 0.000 0.334 432 F C 1.236 176.953 175.800 -0.137 0.000 1.097 432 F CA -0.213 57.832 58.000 0.074 0.000 1.076 432 F CB 1.230 40.255 39.000 0.042 0.000 1.162 432 F HN 0.624 nan 8.300 nan 0.000 0.495 433 G N 2.076 110.843 108.800 -0.056 0.000 2.611 433 G HA2 0.366 4.326 3.960 -0.000 0.000 0.273 433 G HA3 0.366 4.326 3.960 -0.000 0.000 0.273 433 G C -2.664 172.148 174.900 -0.147 0.000 1.305 433 G CA -1.210 43.647 45.100 -0.405 0.000 1.010 433 G HN 0.376 nan 8.290 nan 0.000 0.509 434 P HA 0.209 nan 4.420 nan 0.000 0.275 434 P C -0.273 176.888 177.300 -0.230 0.000 1.228 434 P CA -0.186 62.845 63.100 -0.114 0.000 0.786 434 P CB 1.086 32.777 31.700 -0.016 0.000 0.927 435 F N 1.138 121.156 119.950 0.114 0.000 2.202 435 F HA 0.179 4.706 4.527 -0.000 0.000 0.279 435 F C 1.453 177.398 175.800 0.241 0.000 1.077 435 F CA 0.822 58.823 58.000 0.002 0.000 1.193 435 F CB -0.126 38.652 39.000 -0.370 0.000 1.090 435 F HN 0.065 nan 8.300 nan 0.000 0.516 436 I N 1.810 122.650 120.570 0.450 0.000 2.307 436 I HA 0.112 4.281 4.170 -0.000 0.000 0.287 436 I C -0.610 175.674 176.117 0.278 0.000 1.054 436 I CA -0.460 61.130 61.300 0.483 0.000 1.218 436 I CB -0.094 38.194 38.000 0.480 0.000 1.398 436 I HN 0.074 nan 8.210 nan 0.000 0.475 437 D N 5.444 125.965 120.400 0.202 0.000 2.339 437 D HA 0.022 4.662 4.640 -0.000 0.000 0.256 437 D C 1.073 177.480 176.300 0.178 0.000 1.214 437 D CA -0.154 53.927 54.000 0.136 0.000 0.877 437 D CB 1.187 42.029 40.800 0.069 0.000 1.111 437 D HN 0.411 nan 8.370 nan 0.000 0.478 438 I N 3.575 124.233 120.570 0.147 0.000 2.700 438 I HA -0.213 3.957 4.170 -0.000 0.000 0.261 438 I C 1.927 178.129 176.117 0.141 0.000 1.219 438 I CA 1.468 62.856 61.300 0.145 0.000 1.463 438 I CB -0.049 38.018 38.000 0.112 0.000 1.092 438 I HN 0.514 nan 8.210 nan 0.000 0.452 439 T N -3.025 111.602 114.554 0.122 0.000 3.069 439 T HA 0.042 4.392 4.350 -0.000 0.000 0.252 439 T C 1.032 175.794 174.700 0.103 0.000 1.053 439 T CA -0.301 61.854 62.100 0.092 0.000 0.964 439 T CB -0.718 68.176 68.868 0.044 0.000 1.005 439 T HN 0.322 nan 8.240 nan 0.000 0.532 440 H N 3.837 122.935 119.070 0.046 0.000 3.034 440 H HA 0.075 4.631 4.556 -0.000 0.000 0.324 440 H C -1.518 173.853 175.328 0.072 0.000 1.015 440 H CA -1.250 54.819 56.048 0.035 0.000 1.429 440 H CB 1.461 31.257 29.762 0.056 0.000 1.429 440 H HN 0.056 nan 8.280 nan 0.000 0.585 441 P HA -0.148 nan 4.420 nan 0.000 0.218 441 P C 1.814 179.215 177.300 0.168 0.000 1.148 441 P CA 0.941 64.041 63.100 0.001 0.000 0.822 441 P CB 0.383 32.019 31.700 -0.107 0.000 0.784 442 L N -1.050 120.394 121.223 0.368 0.000 2.109 442 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 442 L C 2.655 179.762 176.870 0.395 0.000 1.086 442 L CA 0.959 56.042 54.840 0.405 0.000 0.760 442 L CB -0.718 41.650 42.059 0.514 0.000 0.910 442 L HN -0.122 nan 8.230 nan 0.000 0.437 443 I N 0.384 121.238 120.570 0.473 0.000 2.252 443 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 443 I C 2.855 179.115 176.117 0.238 0.000 1.102 443 I CA 1.519 63.021 61.300 0.337 0.000 1.385 443 I CB -1.328 36.870 38.000 0.330 0.000 1.064 443 I HN 0.171 nan 8.210 nan 0.000 0.414 444 A N 1.326 124.276 122.820 0.216 0.000 1.902 444 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 444 A C 2.459 180.117 177.584 0.123 0.000 1.181 444 A CA 2.265 54.389 52.037 0.145 0.000 0.623 444 A CB -0.781 18.286 19.000 0.112 0.000 0.818 444 A HN 0.560 nan 8.150 nan 0.000 0.443 445 S N -1.898 113.879 115.700 0.130 0.000 2.527 445 S HA 0.339 4.809 4.470 -0.000 0.000 0.222 445 S C 1.488 176.151 174.600 0.105 0.000 0.985 445 S CA 1.085 59.347 58.200 0.103 0.000 0.921 445 S CB -0.402 62.855 63.200 0.095 0.000 0.772 445 S HN 1.954 nan 8.310 nan 0.000 0.529 446 G N 1.391 110.270 108.800 0.131 0.000 2.153 446 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.252 446 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.252 446 G C 0.020 174.990 174.900 0.117 0.000 0.994 446 G CA 0.301 45.474 45.100 0.120 0.000 0.698 446 G HN 0.567 nan 8.290 nan 0.000 0.521 447 K N 0.408 120.892 120.400 0.141 0.000 2.278 447 K HA 0.455 4.775 4.320 -0.000 0.000 0.237 447 K C 0.322 177.022 176.600 0.166 0.000 1.229 447 K CA -0.032 56.332 56.287 0.128 0.000 1.155 447 K CB 0.033 32.608 32.500 0.125 0.000 1.590 447 K HN 0.343 nan 8.250 nan 0.000 0.290 448 L N 3.748 125.039 121.223 0.112 0.000 2.296 448 L HA 0.453 4.793 4.340 -0.000 0.000 0.286 448 L C -1.706 175.107 176.870 -0.095 0.000 1.023 448 L CA -1.974 52.904 54.840 0.063 0.000 0.812 448 L CB 1.043 43.159 42.059 0.095 0.000 1.223 448 L HN 0.347 nan 8.230 nan 0.000 0.421 449 P HA 0.148 nan 4.420 nan 0.000 0.281 449 P C -0.998 175.937 177.300 -0.608 0.000 1.281 449 P CA -0.763 62.084 63.100 -0.422 0.000 0.811 449 P CB 0.802 32.208 31.700 -0.491 0.000 1.154 450 N N 0.532 118.986 118.700 -0.410 0.000 2.483 450 N HA 0.045 4.785 4.740 -0.000 0.000 0.264 450 N C -1.064 174.121 175.510 -0.541 0.000 1.197 450 N CA -0.087 52.768 53.050 -0.325 0.000 0.927 450 N CB 0.001 38.389 38.487 -0.164 0.000 1.065 450 N HN 0.177 nan 8.380 nan 0.000 0.461 451 F N 5.269 125.106 119.950 -0.188 0.000 2.313 451 F HA 0.336 4.863 4.527 -0.000 0.000 0.369 451 F C -1.154 174.459 175.800 -0.312 0.000 1.109 451 F CA -1.983 55.791 58.000 -0.378 0.000 1.132 451 F CB 1.625 40.181 39.000 -0.740 0.000 1.291 451 F HN 0.476 nan 8.300 nan 0.000 0.496 452 P HA -0.167 nan 4.420 nan 0.000 0.230 452 P C 0.954 178.209 177.300 -0.076 0.000 1.158 452 P CA 0.912 63.968 63.100 -0.073 0.000 0.769 452 P CB 0.190 31.847 31.700 -0.072 0.000 0.807 453 Q N -0.859 118.836 119.800 -0.176 0.000 2.360 453 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 453 Q C -0.517 175.487 176.000 0.008 0.000 0.915 453 Q CA 0.258 55.979 55.803 -0.137 0.000 0.943 453 Q CB -0.243 28.381 28.738 -0.189 0.000 1.064 453 Q HN 0.116 nan 8.270 nan 0.000 0.511 454 F N 1.303 121.257 119.950 0.006 0.000 2.444 454 F HA 0.415 4.942 4.527 -0.000 0.000 0.342 454 F C 1.257 177.051 175.800 -0.009 0.000 1.121 454 F CA -2.025 55.960 58.000 -0.025 0.000 0.997 454 F CB 1.734 40.710 39.000 -0.040 0.000 1.130 454 F HN -0.120 nan 8.300 nan 0.000 0.454 455 K N 1.039 121.541 120.400 0.171 0.000 2.025 455 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 455 K C 0.009 176.657 176.600 0.079 0.000 1.049 455 K CA 1.284 57.623 56.287 0.087 0.000 0.933 455 K CB 0.103 32.629 32.500 0.043 0.000 0.714 455 K HN 0.632 nan 8.250 nan 0.000 0.438 456 T N 2.427 117.019 114.554 0.063 0.000 2.770 456 T HA 0.200 4.550 4.350 -0.000 0.000 0.283 456 T C -0.964 173.776 174.700 0.067 0.000 0.988 456 T CA -0.792 61.334 62.100 0.043 0.000 0.957 456 T CB 1.733 70.600 68.868 -0.002 0.000 0.930 456 T HN 0.085 nan 8.240 nan 0.000 0.443 457 Q N 3.629 123.491 119.800 0.104 0.000 2.364 457 Q HA 0.214 4.554 4.340 -0.000 0.000 0.267 457 Q C -2.122 173.920 176.000 0.070 0.000 0.999 457 Q CA -1.853 54.044 55.803 0.157 0.000 0.886 457 Q CB 0.160 28.986 28.738 0.146 0.000 1.243 457 Q HN 0.408 nan 8.270 nan 0.000 0.415 458 P HA 0.121 nan 4.420 nan 0.000 0.271 458 P C -0.296 177.026 177.300 0.037 0.000 1.218 458 P CA -0.042 63.054 63.100 -0.006 0.000 0.780 458 P CB 0.839 32.515 31.700 -0.041 0.000 0.901 459 K N -0.051 120.360 120.400 0.018 0.000 2.367 459 K HA 0.125 4.445 4.320 -0.000 0.000 0.195 459 K C 0.832 177.453 176.600 0.034 0.000 1.060 459 K CA 0.490 56.794 56.287 0.028 0.000 1.022 459 K CB 0.451 32.960 32.500 0.016 0.000 0.894 459 K HN 0.649 nan 8.250 nan 0.000 0.540 460 T N -3.559 111.014 114.554 0.032 0.000 2.841 460 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 460 T C 0.868 175.603 174.700 0.057 0.000 1.166 460 T CA -0.864 61.261 62.100 0.042 0.000 1.007 460 T CB 1.122 70.007 68.868 0.028 0.000 1.253 460 T HN -0.138 nan 8.240 nan 0.000 0.511 461 L N 0.362 121.632 121.223 0.077 0.000 2.141 461 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 461 L C 2.246 179.183 176.870 0.113 0.000 1.094 461 L CA 1.262 56.169 54.840 0.112 0.000 0.763 461 L CB -0.510 41.627 42.059 0.130 0.000 0.908 461 L HN 0.708 nan 8.230 nan 0.000 0.437 462 D N 0.313 120.754 120.400 0.070 0.000 2.117 462 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 462 D C 2.062 178.402 176.300 0.068 0.000 0.987 462 D CA 1.252 55.286 54.000 0.056 0.000 0.829 462 D CB -0.030 40.775 40.800 0.007 0.000 0.961 462 D HN 0.423 nan 8.370 nan 0.000 0.460 463 E N 0.080 120.293 120.200 0.021 0.000 2.150 463 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 463 E C 2.060 178.615 176.600 -0.075 0.000 0.985 463 E CA 0.107 56.487 56.400 -0.033 0.000 0.814 463 E CB -0.009 29.661 29.700 -0.049 0.000 0.752 463 E HN 0.100 nan 8.360 nan 0.000 0.466 464 L N 0.460 121.673 121.223 -0.016 0.000 2.046 464 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 464 L C 2.014 178.876 176.870 -0.014 0.000 1.077 464 L CA 1.508 56.313 54.840 -0.058 0.000 0.747 464 L CB -0.536 41.542 42.059 0.033 0.000 0.896 464 L HN 0.063 nan 8.230 nan 0.000 0.432 465 F N -0.480 119.469 119.950 -0.002 0.000 2.134 465 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 465 F C 2.089 177.866 175.800 -0.039 0.000 1.097 465 F CA 1.708 59.744 58.000 0.059 0.000 1.264 465 F CB -0.189 38.813 39.000 0.002 0.000 1.001 465 F HN 0.039 nan 8.300 nan 0.000 0.479 466 L N 0.046 121.273 121.223 0.007 0.000 2.083 466 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 466 L C 2.253 178.932 176.870 -0.318 0.000 1.083 466 L CA 1.619 56.379 54.840 -0.134 0.000 0.752 466 L CB -0.665 41.339 42.059 -0.091 0.000 0.899 466 L HN 0.124 nan 8.230 nan 0.000 0.433 467 K N -0.758 119.369 120.400 -0.454 0.000 2.262 467 K HA -0.040 4.280 4.320 -0.000 0.000 0.200 467 K C 1.852 178.081 176.600 -0.619 0.000 1.049 467 K CA 0.547 56.368 56.287 -0.776 0.000 0.979 467 K CB 0.179 31.805 32.500 -1.458 0.000 0.773 467 K HN 0.082 nan 8.250 nan 0.000 0.474 468 L N -0.752 120.214 121.223 -0.428 0.000 2.269 468 L HA 0.166 4.506 4.340 -0.000 0.000 0.200 468 L C 1.527 178.133 176.870 -0.440 0.000 1.069 468 L CA 1.391 56.042 54.840 -0.314 0.000 0.804 468 L CB 0.028 41.888 42.059 -0.332 0.000 0.987 468 L HN -0.045 nan 8.230 nan 0.000 0.468 469 F N -1.023 118.586 119.950 -0.568 0.000 2.343 469 F HA 0.013 4.540 4.527 -0.000 0.000 0.286 469 F C 2.337 177.772 175.800 -0.607 0.000 1.057 469 F CA 1.244 58.849 58.000 -0.657 0.000 1.365 469 F CB -0.676 37.617 39.000 -1.178 0.000 1.114 469 F HN -0.119 nan 8.300 nan 0.000 0.545 470 T N 1.370 115.621 114.554 -0.504 0.000 2.665 470 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 470 T C -0.685 173.872 174.700 -0.238 0.000 1.035 470 T CA 1.782 63.670 62.100 -0.352 0.000 1.151 470 T CB -1.378 67.320 68.868 -0.282 0.000 0.862 470 T HN 0.087 nan 8.240 nan 0.000 0.438 471 P HA 0.092 nan 4.420 nan 0.000 0.220 471 P C 1.273 178.510 177.300 -0.106 0.000 1.148 471 P CA 0.777 63.792 63.100 -0.143 0.000 0.803 471 P CB -0.145 31.478 31.700 -0.129 0.000 0.782 472 I N -1.543 118.956 120.570 -0.120 0.000 2.277 472 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 472 I C 2.263 178.365 176.117 -0.025 0.000 1.094 472 I CA 0.978 62.234 61.300 -0.072 0.000 1.393 472 I CB -0.591 37.348 38.000 -0.101 0.000 1.078 472 I HN -0.169 nan 8.210 nan 0.000 0.417 473 L N 0.578 121.780 121.223 -0.035 0.000 2.083 473 L HA -0.218 4.121 4.340 -0.000 0.000 0.209 473 L C 2.361 179.301 176.870 0.118 0.000 1.083 473 L CA 1.429 56.299 54.840 0.050 0.000 0.752 473 L CB -0.576 41.444 42.059 -0.064 0.000 0.899 473 L HN 0.194 nan 8.230 nan 0.000 0.433 474 K N -0.399 119.987 120.400 -0.024 0.000 2.360 474 K HA -0.149 4.171 4.320 -0.000 0.000 0.201 474 K C 1.859 178.492 176.600 0.056 0.000 1.046 474 K CA 1.713 58.010 56.287 0.016 0.000 0.940 474 K CB -0.251 32.212 32.500 -0.061 0.000 0.748 474 K HN 0.483 nan 8.250 nan 0.000 0.465 475 T N -1.268 113.308 114.554 0.035 0.000 3.100 475 T HA 0.133 4.482 4.350 -0.000 0.000 0.253 475 T C 0.749 175.457 174.700 0.013 0.000 1.118 475 T CA -0.201 61.907 62.100 0.013 0.000 1.058 475 T CB -0.323 68.543 68.868 -0.003 0.000 0.953 475 T HN -0.046 nan 8.240 nan 0.000 0.515 476 I N 3.127 123.728 120.570 0.052 0.000 2.683 476 I HA 0.064 4.234 4.170 -0.000 0.000 0.286 476 I C 0.995 177.081 176.117 -0.052 0.000 1.175 476 I CA -0.223 61.071 61.300 -0.009 0.000 1.429 476 I CB 0.581 38.572 38.000 -0.016 0.000 1.371 476 I HN 0.205 nan 8.210 nan 0.000 0.569 477 S N 8.613 124.263 115.700 -0.084 0.000 2.558 477 S HA 0.079 4.549 4.470 -0.000 0.000 0.293 477 S C -1.251 173.261 174.600 -0.147 0.000 1.292 477 S CA -0.982 57.158 58.200 -0.100 0.000 1.063 477 S CB 0.631 63.790 63.200 -0.068 0.000 0.831 477 S HN 0.468 nan 8.310 nan 0.000 0.499 478 P HA -0.052 nan 4.420 nan 0.000 0.230 478 P C 0.717 177.868 177.300 -0.248 0.000 1.158 478 P CA 0.955 63.915 63.100 -0.232 0.000 0.769 478 P CB -0.115 31.432 31.700 -0.254 0.000 0.807 479 H N -0.592 118.420 119.070 -0.097 0.000 2.547 479 H HA 0.168 4.724 4.556 -0.000 0.000 0.272 479 H C 0.971 176.224 175.328 -0.125 0.000 0.989 479 H CA 0.332 56.320 56.048 -0.101 0.000 1.214 479 H CB -0.112 29.592 29.762 -0.098 0.000 1.389 479 H HN 0.226 nan 8.280 nan 0.000 0.577 480 I N 2.323 122.860 120.570 -0.056 0.000 2.291 480 I HA 0.052 4.222 4.170 -0.000 0.000 0.290 480 I C 0.636 176.640 176.117 -0.187 0.000 1.050 480 I CA -0.264 60.969 61.300 -0.112 0.000 1.245 480 I CB 1.051 38.971 38.000 -0.134 0.000 1.405 480 I HN -0.017 nan 8.210 nan 0.000 0.478 481 Q N 5.035 124.740 119.800 -0.159 0.000 2.332 481 Q HA 0.204 4.544 4.340 -0.000 0.000 0.263 481 Q C -0.872 174.955 176.000 -0.287 0.000 0.979 481 Q CA 0.280 55.947 55.803 -0.226 0.000 0.885 481 Q CB 0.831 29.468 28.738 -0.168 0.000 1.218 481 Q HN 0.565 nan 8.270 nan 0.000 0.405 482 T N 3.557 117.854 114.554 -0.428 0.000 2.840 482 T HA 0.428 4.778 4.350 -0.000 0.000 0.287 482 T C -1.085 173.426 174.700 -0.314 0.000 0.991 482 T CA -0.541 61.301 62.100 -0.430 0.000 0.964 482 T CB 1.319 69.717 68.868 -0.784 0.000 0.954 482 T HN 0.386 nan 8.240 nan 0.000 0.438 483 V N 5.113 124.891 119.914 -0.227 0.000 2.417 483 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 483 V C -0.326 175.688 176.094 -0.132 0.000 1.024 483 V CA -0.836 61.325 62.300 -0.233 0.000 0.861 483 V CB 1.482 33.064 31.823 -0.402 0.000 0.985 483 V HN 0.721 nan 8.190 nan 0.000 0.436 484 L N 6.210 127.387 121.223 -0.076 0.000 2.296 484 L HA 0.642 4.982 4.340 -0.000 0.000 0.286 484 L C -0.717 176.122 176.870 -0.052 0.000 1.023 484 L CA -0.355 54.484 54.840 -0.001 0.000 0.812 484 L CB 1.654 43.706 42.059 -0.011 0.000 1.223 484 L HN 0.475 nan 8.230 nan 0.000 0.421 485 I N 5.168 125.714 120.570 -0.040 0.000 2.447 485 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 485 I C -2.186 174.003 176.117 0.121 0.000 1.023 485 I CA -1.811 59.458 61.300 -0.051 0.000 1.083 485 I CB 2.531 40.366 38.000 -0.274 0.000 1.245 485 I HN 0.371 nan 8.210 nan 0.000 0.434 486 P HA 0.192 nan 4.420 nan 0.000 0.279 486 P C -0.774 176.634 177.300 0.179 0.000 1.276 486 P CA -0.452 62.755 63.100 0.177 0.000 0.801 486 P CB 1.414 33.179 31.700 0.108 0.000 1.127 487 S N -1.556 114.232 115.700 0.146 0.000 2.568 487 S HA 0.351 4.821 4.470 -0.000 0.000 0.302 487 S C 1.152 175.818 174.600 0.110 0.000 1.082 487 S CA -0.062 58.212 58.200 0.123 0.000 1.009 487 S CB 0.465 63.712 63.200 0.078 0.000 1.069 487 S HN 0.541 nan 8.310 nan 0.000 0.500 488 T N 0.741 115.359 114.554 0.106 0.000 3.072 488 T HA 0.099 4.449 4.350 -0.000 0.000 0.266 488 T C 1.039 175.787 174.700 0.081 0.000 1.127 488 T CA 0.709 62.869 62.100 0.100 0.000 1.107 488 T CB -0.386 68.545 68.868 0.104 0.000 0.910 488 T HN 0.683 nan 8.240 nan 0.000 0.513 489 K N 1.038 121.480 120.400 0.070 0.000 2.444 489 K HA 0.098 4.418 4.320 -0.000 0.000 0.193 489 K C 0.026 176.675 176.600 0.082 0.000 1.024 489 K CA -0.021 56.307 56.287 0.067 0.000 1.077 489 K CB 0.187 32.715 32.500 0.047 0.000 0.833 489 K HN 0.409 nan 8.250 nan 0.000 0.517 490 D N 1.260 121.713 120.400 0.089 0.000 2.346 490 D HA 0.017 4.657 4.640 -0.000 0.000 0.260 490 D C 0.918 177.267 176.300 0.082 0.000 1.252 490 D CA 0.058 54.120 54.000 0.102 0.000 0.895 490 D CB 1.492 42.360 40.800 0.113 0.000 1.097 490 D HN 0.128 nan 8.370 nan 0.000 0.489 491 A N 4.081 126.961 122.820 0.101 0.000 1.978 491 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 491 A C 2.105 179.710 177.584 0.035 0.000 1.170 491 A CA 1.059 53.148 52.037 0.087 0.000 0.636 491 A CB -0.593 18.486 19.000 0.131 0.000 0.810 491 A HN 0.790 nan 8.150 nan 0.000 0.448 492 I N -3.171 117.390 120.570 -0.016 0.000 2.830 492 I HA 0.024 4.194 4.170 -0.000 0.000 0.263 492 I C 1.139 177.195 176.117 -0.102 0.000 1.230 492 I CA 0.718 61.941 61.300 -0.129 0.000 1.480 492 I CB -0.396 37.359 38.000 -0.408 0.000 1.095 492 I HN 0.195 nan 8.210 nan 0.000 0.455 493 S N 3.196 118.875 115.700 -0.036 0.000 2.545 493 S HA 0.133 4.603 4.470 -0.000 0.000 0.275 493 S C 0.922 175.537 174.600 0.025 0.000 1.299 493 S CA -0.517 57.689 58.200 0.010 0.000 1.048 493 S CB 0.406 63.637 63.200 0.052 0.000 0.938 493 S HN 0.643 nan 8.310 nan 0.000 0.496 494 N N 3.905 122.624 118.700 0.031 0.000 2.251 494 N HA 0.008 4.748 4.740 -0.000 0.000 0.217 494 N C -0.695 174.732 175.510 -0.139 0.000 1.124 494 N CA -0.099 52.926 53.050 -0.042 0.000 0.843 494 N CB -0.121 38.318 38.487 -0.080 0.000 1.024 494 N HN 0.630 nan 8.380 nan 0.000 0.501 495 H N 0.463 119.525 119.070 -0.014 0.000 2.786 495 H HA 0.413 4.969 4.556 -0.000 0.000 0.284 495 H C -0.537 174.797 175.328 0.010 0.000 1.104 495 H CA -0.468 55.572 56.048 -0.013 0.000 1.339 495 H CB 1.540 31.282 29.762 -0.033 0.000 1.427 495 H HN 0.291 nan 8.280 nan 0.000 0.497 496 A N 2.682 125.556 122.820 0.091 0.000 2.833 496 A HA 0.566 4.886 4.320 -0.000 0.000 0.293 496 A C 0.487 178.132 177.584 0.101 0.000 1.338 496 A CA -0.178 51.913 52.037 0.089 0.000 0.959 496 A CB -0.063 18.974 19.000 0.063 0.000 1.094 496 A HN 0.554 nan 8.150 nan 0.000 0.569 497 A N -0.556 122.336 122.820 0.120 0.000 2.386 497 A HA 0.619 4.939 4.320 -0.000 0.000 0.311 497 A C -1.107 176.577 177.584 0.167 0.000 1.068 497 A CA -0.513 51.606 52.037 0.137 0.000 0.743 497 A CB 0.733 19.807 19.000 0.124 0.000 1.258 497 A HN 0.523 nan 8.150 nan 0.000 0.429 498 Y N 4.240 124.573 120.300 0.056 0.000 2.336 498 Y HA 0.484 5.034 4.550 -0.000 0.000 0.335 498 Y C -2.131 173.831 175.900 0.104 0.000 1.046 498 Y CA -1.818 56.319 58.100 0.060 0.000 1.198 498 Y CB 1.253 39.721 38.460 0.014 0.000 1.182 498 Y HN 0.483 nan 8.280 nan 0.000 0.502 499 P HA 0.052 nan 4.420 nan 0.000 0.278 499 P C -1.670 175.522 177.300 -0.180 0.000 1.238 499 P CA -0.378 62.427 63.100 -0.492 0.000 0.794 499 P CB 1.456 32.938 31.700 -0.364 0.000 0.955 500 Q N 1.878 121.599 119.800 -0.133 0.000 2.331 500 Q HA 0.586 4.926 4.340 -0.000 0.000 0.267 500 Q C -0.735 175.178 176.000 -0.146 0.000 1.006 500 Q CA -0.906 54.860 55.803 -0.062 0.000 0.818 500 Q CB 1.497 30.266 28.738 0.051 0.000 1.276 500 Q HN 0.552 nan 8.270 nan 0.000 0.450 501 A N 2.676 125.315 122.820 -0.301 0.000 2.448 501 A HA 0.326 4.646 4.320 -0.000 0.000 0.239 501 A C 0.163 177.606 177.584 -0.234 0.000 1.080 501 A CA 0.202 52.012 52.037 -0.379 0.000 0.779 501 A CB 0.135 18.661 19.000 -0.791 0.000 1.026 501 A HN 0.921 nan 8.150 nan 0.000 0.499 502 S N 1.147 116.741 115.700 -0.175 0.000 2.584 502 S HA 0.443 4.913 4.470 -0.000 0.000 0.270 502 S C 0.167 174.699 174.600 -0.114 0.000 1.346 502 S CA -0.637 57.493 58.200 -0.116 0.000 1.018 502 S CB 0.034 63.174 63.200 -0.101 0.000 0.899 502 S HN 0.535 nan 8.310 nan 0.000 0.542 503 L N 1.103 122.267 121.223 -0.099 0.000 2.483 503 L HA 0.209 4.549 4.340 -0.000 0.000 0.275 503 L C 0.245 177.046 176.870 -0.115 0.000 1.220 503 L CA -0.431 54.338 54.840 -0.118 0.000 0.833 503 L CB 0.013 41.970 42.059 -0.170 0.000 1.102 503 L HN 0.586 nan 8.230 nan 0.000 0.490 504 I N 2.866 123.368 120.570 -0.114 0.000 2.291 504 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 504 I C 1.277 177.324 176.117 -0.116 0.000 1.050 504 I CA 0.059 61.301 61.300 -0.097 0.000 1.245 504 I CB 0.765 38.721 38.000 -0.073 0.000 1.405 504 I HN 0.772 nan 8.210 nan 0.000 0.478 505 R N 5.856 126.293 120.500 -0.104 0.000 2.096 505 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 505 R C 1.729 177.964 176.300 -0.109 0.000 1.139 505 R CA 1.775 57.809 56.100 -0.111 0.000 0.952 505 R CB 0.200 30.458 30.300 -0.070 0.000 0.854 505 R HN 0.524 nan 8.270 nan 0.000 0.436 506 K N -0.404 119.946 120.400 -0.084 0.000 2.097 506 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 506 K C 2.028 178.581 176.600 -0.078 0.000 1.049 506 K CA 1.315 57.558 56.287 -0.074 0.000 0.933 506 K CB -0.102 32.364 32.500 -0.057 0.000 0.717 506 K HN 0.261 nan 8.250 nan 0.000 0.442 507 A N 1.131 123.901 122.820 -0.084 0.000 2.015 507 A HA -0.063 4.256 4.320 -0.000 0.000 0.219 507 A C 1.899 179.429 177.584 -0.090 0.000 1.163 507 A CA 0.995 52.983 52.037 -0.082 0.000 0.646 507 A CB -0.374 18.575 19.000 -0.085 0.000 0.806 507 A HN 0.169 nan 8.150 nan 0.000 0.448 508 L N -1.234 119.918 121.223 -0.117 0.000 2.599 508 L HA -0.006 4.334 4.340 -0.000 0.000 0.230 508 L C 0.517 177.354 176.870 -0.054 0.000 1.141 508 L CA 0.258 55.055 54.840 -0.072 0.000 0.877 508 L CB -0.464 41.503 42.059 -0.152 0.000 1.009 508 L HN 0.473 nan 8.230 nan 0.000 0.447 509 Q N 0.222 119.966 119.800 -0.094 0.000 2.457 509 Q HA -0.197 4.143 4.340 -0.000 0.000 0.283 509 Q C -0.441 175.458 176.000 -0.167 0.000 1.234 509 Q CA 0.458 56.196 55.803 -0.110 0.000 0.877 509 Q CB -1.679 27.003 28.738 -0.094 0.000 1.250 509 Q HN 0.478 nan 8.270 nan 0.000 0.481 510 L N 1.230 122.314 121.223 -0.231 0.000 2.325 510 L HA 0.511 4.851 4.340 -0.000 0.000 0.279 510 L C -1.709 175.040 176.870 -0.202 0.000 1.054 510 L CA -2.152 52.451 54.840 -0.394 0.000 0.804 510 L CB 0.688 42.301 42.059 -0.744 0.000 1.200 510 L HN -0.095 nan 8.230 nan 0.000 0.436 511 P HA 0.053 nan 4.420 nan 0.000 0.275 511 P C -0.074 177.294 177.300 0.113 0.000 1.227 511 P CA -0.450 62.669 63.100 0.032 0.000 0.781 511 P CB 1.054 32.793 31.700 0.065 0.000 0.906 512 K N 3.663 124.089 120.400 0.043 0.000 2.160 512 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 512 K C 2.049 178.666 176.600 0.028 0.000 1.047 512 K CA 1.430 57.736 56.287 0.032 0.000 0.930 512 K CB -0.058 32.442 32.500 -0.000 0.000 0.720 512 K HN 0.393 nan 8.250 nan 0.000 0.450 513 R N 0.560 121.074 120.500 0.024 0.000 2.139 513 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 513 R C 0.790 177.064 176.300 -0.043 0.000 1.145 513 R CA 1.966 58.058 56.100 -0.014 0.000 0.976 513 R CB -0.522 29.762 30.300 -0.027 0.000 0.866 513 R HN 0.370 nan 8.270 nan 0.000 0.449 514 N N -1.363 117.314 118.700 -0.038 0.000 2.073 514 N HA 0.049 4.789 4.740 -0.000 0.000 0.227 514 N C -1.114 174.159 175.510 -0.395 0.000 1.367 514 N CA -0.475 52.455 53.050 -0.200 0.000 0.775 514 N CB -0.037 38.287 38.487 -0.272 0.000 1.234 514 N HN 0.073 nan 8.380 nan 0.000 0.512 515 F N 1.396 121.290 119.950 -0.094 0.000 2.444 515 F HA 0.541 5.068 4.527 -0.000 0.000 0.342 515 F C 0.376 176.103 175.800 -0.122 0.000 1.121 515 F CA -0.514 57.421 58.000 -0.108 0.000 0.997 515 F CB 1.800 40.738 39.000 -0.103 0.000 1.130 515 F HN -0.363 nan 8.300 nan 0.000 0.454 516 K N 2.948 123.337 120.400 -0.019 0.000 2.397 516 K HA 0.457 4.777 4.320 -0.000 0.000 0.253 516 K C -1.349 175.201 176.600 -0.084 0.000 0.932 516 K CA -0.506 55.735 56.287 -0.076 0.000 0.795 516 K CB 2.079 34.480 32.500 -0.165 0.000 1.159 516 K HN 0.572 nan 8.250 nan 0.000 0.424 517 C N 4.014 123.266 119.300 -0.079 0.000 2.347 517 C HA 0.515 4.975 4.460 -0.000 0.000 0.353 517 C C 0.312 175.233 174.990 -0.115 0.000 1.273 517 C CA -0.768 58.194 59.018 -0.094 0.000 1.861 517 C CB -0.265 27.419 27.740 -0.092 0.000 2.420 517 C HN 0.608 nan 8.230 nan 0.000 0.542 518 M N 2.422 121.948 119.600 -0.123 0.000 2.705 518 M HA 0.536 5.016 4.480 -0.000 0.000 0.311 518 M C 0.405 176.667 176.300 -0.063 0.000 1.214 518 M CA -0.452 54.783 55.300 -0.107 0.000 0.920 518 M CB 1.248 33.763 32.600 -0.141 0.000 1.687 518 M HN 0.732 nan 8.290 nan 0.000 0.481 519 A N 1.826 124.621 122.820 -0.042 0.000 2.346 519 A HA 0.382 4.702 4.320 -0.000 0.000 0.252 519 A C -0.015 177.578 177.584 0.015 0.000 1.089 519 A CA -0.194 51.823 52.037 -0.034 0.000 0.797 519 A CB -0.071 18.901 19.000 -0.047 0.000 1.047 519 A HN 0.803 nan 8.150 nan 0.000 0.494 520 N N 0.888 119.602 118.700 0.024 0.000 2.564 520 N HA 0.449 5.189 4.740 -0.000 0.000 0.248 520 N C -2.811 172.705 175.510 0.011 0.000 0.986 520 N CA -1.917 51.198 53.050 0.109 0.000 0.921 520 N CB 1.851 40.443 38.487 0.176 0.000 1.136 520 N HN 0.359 nan 8.380 nan 0.000 0.509 521 P HA 0.378 nan 4.420 nan 0.000 0.281 521 P C -1.017 176.323 177.300 0.067 0.000 1.281 521 P CA -0.380 62.780 63.100 0.100 0.000 0.811 521 P CB 1.263 33.016 31.700 0.089 0.000 1.154 522 S N -1.589 114.159 115.700 0.081 0.000 2.570 522 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 522 S C -1.127 173.560 174.600 0.144 0.000 1.149 522 S CA -0.646 57.637 58.200 0.138 0.000 0.837 522 S CB 0.934 64.233 63.200 0.166 0.000 1.124 522 S HN 0.357 nan 8.310 nan 0.000 0.465 523 S N 1.067 116.873 115.700 0.176 0.000 2.536 523 S HA 0.954 5.424 4.470 -0.000 0.000 0.287 523 S C -1.213 173.453 174.600 0.110 0.000 1.101 523 S CA -0.738 57.486 58.200 0.039 0.000 0.950 523 S CB 0.801 64.071 63.200 0.117 0.000 1.056 523 S HN 1.063 nan 8.310 nan 0.000 0.481 524 F N -0.835 119.122 119.950 0.012 0.000 2.741 524 F HA 0.575 5.102 4.527 -0.000 0.000 0.311 524 F C -1.234 174.506 175.800 -0.100 0.000 1.149 524 F CA -1.211 56.739 58.000 -0.084 0.000 0.930 524 F CB 1.000 39.948 39.000 -0.088 0.000 1.312 524 F HN 0.360 nan 8.300 nan 0.000 0.450 525 Q N 1.598 121.401 119.800 0.005 0.000 2.256 525 Q HA 0.675 5.015 4.340 -0.000 0.000 0.257 525 Q C -1.182 174.864 176.000 0.077 0.000 0.936 525 Q CA -0.781 54.994 55.803 -0.046 0.000 0.903 525 Q CB 2.697 31.319 28.738 -0.193 0.000 1.263 525 Q HN 0.625 nan 8.270 nan 0.000 0.440 526 I N 3.726 124.343 120.570 0.078 0.000 2.354 526 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 526 I C -0.018 175.962 176.117 -0.228 0.000 1.007 526 I CA -0.447 60.834 61.300 -0.032 0.000 1.167 526 I CB 0.909 38.924 38.000 0.024 0.000 1.320 526 I HN 0.742 nan 8.210 nan 0.000 0.458 527 N N 4.218 122.649 118.700 -0.448 0.000 1.188 527 N HA -0.302 4.438 4.740 -0.000 0.000 0.128 527 N C 1.339 176.050 175.510 -1.330 0.000 0.759 527 N CA 1.949 54.296 53.050 -1.171 0.000 0.905 527 N CB -0.461 37.493 38.487 -0.888 0.000 1.156 527 N HN 0.786 nan 8.380 nan 0.000 0.553 528 E N 1.759 121.249 120.200 -1.184 0.000 2.371 528 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 528 E C 0.528 176.870 176.600 -0.430 0.000 1.012 528 E CA 0.525 56.560 56.400 -0.608 0.000 0.860 528 E CB -0.222 29.150 29.700 -0.548 0.000 0.811 528 E HN 0.686 nan 8.360 nan 0.000 0.502 529 I N 2.761 123.173 120.570 -0.263 0.000 2.421 529 I HA 0.015 4.185 4.170 -0.000 0.000 0.291 529 I C -0.346 175.848 176.117 0.128 0.000 1.089 529 I CA -0.487 60.777 61.300 -0.059 0.000 1.354 529 I CB -0.122 37.863 38.000 -0.025 0.000 1.413 529 I HN -0.122 nan 8.210 nan 0.000 0.513 530 Y N 6.644 126.904 120.300 -0.066 0.000 2.393 530 Y HA 0.249 4.799 4.550 -0.000 0.000 0.338 530 Y C 0.003 175.776 175.900 -0.213 0.000 1.029 530 Y CA -0.058 58.011 58.100 -0.051 0.000 1.239 530 Y CB 0.195 38.643 38.460 -0.021 0.000 1.170 530 Y HN 0.299 nan 8.280 nan 0.000 0.515 531 F N 1.287 121.090 119.950 -0.246 0.000 2.422 531 F HA 0.634 5.161 4.527 -0.000 0.000 0.333 531 F C 0.742 176.333 175.800 -0.348 0.000 1.095 531 F CA -0.963 56.809 58.000 -0.380 0.000 1.038 531 F CB 1.861 40.351 39.000 -0.850 0.000 1.156 531 F HN 0.510 nan 8.300 nan 0.000 0.483 532 G N 1.955 110.729 108.800 -0.044 0.000 2.605 532 G HA2 0.516 4.476 3.960 -0.000 0.000 0.304 532 G HA3 0.516 4.476 3.960 -0.000 0.000 0.304 532 G C -1.814 173.024 174.900 -0.104 0.000 1.333 532 G CA -0.439 44.616 45.100 -0.075 0.000 0.973 532 G HN 0.755 nan 8.290 nan 0.000 0.507 533 C N 1.374 120.606 119.300 -0.113 0.000 2.345 533 C HA 0.855 5.315 4.460 -0.000 0.000 0.323 533 C C 0.391 175.426 174.990 0.075 0.000 1.276 533 C CA -0.627 58.481 59.018 0.152 0.000 1.543 533 C CB 0.823 28.770 27.740 0.344 0.000 2.211 533 C HN 0.688 nan 8.230 nan 0.000 0.493 534 S N 1.782 117.591 115.700 0.180 0.000 2.548 534 S HA 0.463 4.933 4.470 -0.000 0.000 0.276 534 S C -0.529 174.230 174.600 0.265 0.000 1.129 534 S CA -0.305 58.034 58.200 0.232 0.000 0.931 534 S CB 0.880 64.205 63.200 0.209 0.000 1.068 534 S HN 0.758 nan 8.310 nan 0.000 0.480 535 N N 3.140 122.022 118.700 0.302 0.000 2.535 535 N HA 0.331 5.071 4.740 -0.000 0.000 0.294 535 N C -1.276 174.261 175.510 0.045 0.000 1.408 535 N CA 0.008 53.169 53.050 0.186 0.000 0.927 535 N CB 0.487 39.177 38.487 0.339 0.000 1.276 535 N HN 0.360 nan 8.380 nan 0.000 0.505 536 V N -0.040 119.825 119.914 -0.082 0.000 2.680 536 V HA 0.286 4.406 4.120 -0.000 0.000 0.309 536 V C 0.023 176.101 176.094 -0.028 0.000 1.052 536 V CA -1.077 61.083 62.300 -0.233 0.000 0.908 536 V CB 2.005 33.371 31.823 -0.760 0.000 1.001 536 V HN 0.051 nan 8.190 nan 0.000 0.431 537 D N 2.572 122.986 120.400 0.024 0.000 2.551 537 D HA 0.112 4.752 4.640 -0.000 0.000 0.223 537 D C 1.317 177.740 176.300 0.205 0.000 1.144 537 D CA 0.227 54.301 54.000 0.123 0.000 1.025 537 D CB 0.704 41.553 40.800 0.082 0.000 1.085 537 D HN 0.645 nan 8.370 nan 0.000 0.506 538 T N 1.393 116.062 114.554 0.193 0.000 2.746 538 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 538 T C 1.618 176.243 174.700 -0.124 0.000 1.039 538 T CA 0.904 62.991 62.100 -0.021 0.000 1.142 538 T CB -0.259 68.501 68.868 -0.179 0.000 0.866 538 T HN 0.358 nan 8.240 nan 0.000 0.444 539 F N 1.433 121.431 119.950 0.080 0.000 2.269 539 F HA 0.025 4.552 4.527 -0.000 0.000 0.301 539 F C 2.299 178.131 175.800 0.054 0.000 1.082 539 F CA 0.838 58.886 58.000 0.081 0.000 1.360 539 F CB -0.217 38.896 39.000 0.187 0.000 1.041 539 F HN 0.045 nan 8.300 nan 0.000 0.512 540 K N 0.260 120.785 120.400 0.210 0.000 2.137 540 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 540 K C 1.412 178.057 176.600 0.075 0.000 1.052 540 K CA 1.444 57.808 56.287 0.129 0.000 0.961 540 K CB -0.206 32.358 32.500 0.106 0.000 0.741 540 K HN -0.029 nan 8.250 nan 0.000 0.452 541 D N 0.224 120.657 120.400 0.055 0.000 2.249 541 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 541 D C 0.119 176.384 176.300 -0.059 0.000 0.962 541 D CA 0.289 54.307 54.000 0.030 0.000 0.860 541 D CB 0.047 40.917 40.800 0.117 0.000 0.955 541 D HN 0.161 nan 8.370 nan 0.000 0.505 542 L N 1.837 122.962 121.223 -0.162 0.000 2.485 542 L HA 0.043 4.383 4.340 -0.000 0.000 0.279 542 L C -0.126 176.675 176.870 -0.115 0.000 1.124 542 L CA 0.147 54.821 54.840 -0.277 0.000 0.888 542 L CB -0.039 41.717 42.059 -0.505 0.000 1.217 542 L HN -0.334 nan 8.230 nan 0.000 0.464 543 K N 5.342 125.725 120.400 -0.028 0.000 2.292 543 K HA 0.269 4.589 4.320 -0.000 0.000 0.270 543 K C -0.575 176.087 176.600 0.104 0.000 1.062 543 K CA -0.361 55.962 56.287 0.061 0.000 0.916 543 K CB 0.879 33.443 32.500 0.107 0.000 1.166 543 K HN 0.561 nan 8.250 nan 0.000 0.458 544 E N 1.591 121.850 120.200 0.098 0.000 2.331 544 E HA 0.123 4.473 4.350 -0.000 0.000 0.272 544 E C -0.532 176.142 176.600 0.123 0.000 1.036 544 E CA -0.483 56.001 56.400 0.140 0.000 0.864 544 E CB 1.402 31.183 29.700 0.136 0.000 1.035 544 E HN 0.152 nan 8.360 nan 0.000 0.408 545 V N 5.223 125.218 119.914 0.136 0.000 2.364 545 V HA 0.303 4.423 4.120 -0.000 0.000 0.272 545 V C 0.004 176.110 176.094 0.020 0.000 1.036 545 V CA -0.234 62.119 62.300 0.090 0.000 0.880 545 V CB 0.449 32.345 31.823 0.122 0.000 0.991 545 V HN 0.526 nan 8.190 nan 0.000 0.460 546 I N 4.918 125.482 120.570 -0.009 0.000 2.569 546 I HA 0.583 4.753 4.170 -0.000 0.000 0.296 546 I C -0.270 175.804 176.117 -0.072 0.000 1.028 546 I CA -0.711 60.559 61.300 -0.051 0.000 1.082 546 I CB 2.201 40.189 38.000 -0.021 0.000 1.264 546 I HN 0.474 nan 8.210 nan 0.000 0.429 547 K N 3.405 123.742 120.400 -0.105 0.000 2.468 547 K HA 0.748 5.068 4.320 -0.000 0.000 0.252 547 K C -0.815 175.737 176.600 -0.079 0.000 0.932 547 K CA -0.436 55.798 56.287 -0.088 0.000 0.794 547 K CB 2.191 34.627 32.500 -0.106 0.000 1.241 547 K HN 0.894 nan 8.250 nan 0.000 0.428 548 G N 1.110 109.875 108.800 -0.059 0.000 2.742 548 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 548 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 548 G C 0.393 175.268 174.900 -0.041 0.000 1.220 548 G CA -0.402 44.668 45.100 -0.050 0.000 0.783 548 G HN 0.760 nan 8.290 nan 0.000 0.646 549 G N -0.294 108.485 108.800 -0.035 0.000 2.408 549 G HA2 0.094 4.054 3.960 -0.000 0.000 0.217 549 G HA3 0.094 4.054 3.960 -0.000 0.000 0.217 549 G C 1.792 176.675 174.900 -0.028 0.000 1.150 549 G CA 2.445 47.526 45.100 -0.032 0.000 0.776 549 G HN 1.212 nan 8.290 nan 0.000 0.542 550 T N 1.004 115.544 114.554 -0.023 0.000 2.701 550 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 550 T C 2.624 177.315 174.700 -0.014 0.000 1.040 550 T CA 1.722 63.813 62.100 -0.015 0.000 1.147 550 T CB -0.660 68.202 68.868 -0.010 0.000 0.865 550 T HN 0.249 nan 8.240 nan 0.000 0.426 551 T N 2.354 116.896 114.554 -0.021 0.000 2.652 551 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 551 T C 2.444 177.133 174.700 -0.019 0.000 1.039 551 T CA 1.625 63.714 62.100 -0.019 0.000 1.153 551 T CB -0.607 68.240 68.868 -0.035 0.000 0.863 551 T HN 0.319 nan 8.240 nan 0.000 0.428 552 S N 1.620 117.302 115.700 -0.030 0.000 2.383 552 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 552 S C 2.299 176.867 174.600 -0.054 0.000 1.030 552 S CA 1.285 59.461 58.200 -0.040 0.000 1.002 552 S CB -0.348 62.825 63.200 -0.045 0.000 0.829 552 S HN 0.503 nan 8.310 nan 0.000 0.467 553 S N 0.872 116.543 115.700 -0.048 0.000 2.562 553 S HA 0.141 4.611 4.470 -0.000 0.000 0.221 553 S C 0.742 175.305 174.600 -0.061 0.000 0.975 553 S CA 0.167 58.327 58.200 -0.066 0.000 0.918 553 S CB 0.087 63.261 63.200 -0.043 0.000 0.772 553 S HN 0.404 nan 8.310 nan 0.000 0.531 554 R N 0.377 120.868 120.500 -0.015 0.000 2.637 554 R HA 0.286 4.626 4.340 -0.000 0.000 0.269 554 R C -0.747 175.574 176.300 0.035 0.000 1.089 554 R CA -0.312 55.822 56.100 0.057 0.000 1.177 554 R CB 0.300 30.637 30.300 0.062 0.000 1.091 554 R HN 0.297 nan 8.270 nan 0.000 0.540 555 Y N 0.925 121.205 120.300 -0.032 0.000 2.377 555 Y HA 0.008 4.558 4.550 -0.000 0.000 0.330 555 Y C 1.802 177.681 175.900 -0.035 0.000 1.108 555 Y CA -0.014 58.059 58.100 -0.045 0.000 1.308 555 Y CB 0.811 39.231 38.460 -0.068 0.000 1.216 555 Y HN 0.581 nan 8.280 nan 0.000 0.518 556 R N 2.284 122.830 120.500 0.077 0.000 2.103 556 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 556 R C 1.363 177.715 176.300 0.087 0.000 1.142 556 R CA 1.801 57.940 56.100 0.065 0.000 0.960 556 R CB -0.275 30.048 30.300 0.038 0.000 0.858 556 R HN 0.842 nan 8.270 nan 0.000 0.439 557 L N 0.370 121.614 121.223 0.035 0.000 2.141 557 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 557 L C 1.895 178.801 176.870 0.061 0.000 1.094 557 L CA 0.988 55.811 54.840 -0.030 0.000 0.763 557 L CB -0.451 41.328 42.059 -0.467 0.000 0.908 557 L HN 0.236 nan 8.230 nan 0.000 0.437 558 D N 0.236 120.660 120.400 0.039 0.000 2.097 558 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 558 D C 2.348 178.695 176.300 0.079 0.000 0.984 558 D CA 1.100 55.127 54.000 0.046 0.000 0.826 558 D CB -0.068 40.748 40.800 0.028 0.000 0.973 558 D HN 0.268 nan 8.370 nan 0.000 0.460 559 R N 0.508 121.058 120.500 0.083 0.000 2.081 559 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 559 R C 2.457 178.827 176.300 0.116 0.000 1.131 559 R CA 0.724 56.865 56.100 0.068 0.000 0.960 559 R CB -0.521 29.826 30.300 0.078 0.000 0.856 559 R HN 0.082 nan 8.270 nan 0.000 0.436 560 V N 0.874 120.883 119.914 0.158 0.000 2.343 560 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 560 V C 2.192 178.326 176.094 0.067 0.000 1.051 560 V CA 1.967 64.328 62.300 0.100 0.000 1.036 560 V CB -0.351 31.481 31.823 0.015 0.000 0.654 560 V HN 0.307 nan 8.190 nan 0.000 0.451 561 S N -0.387 115.440 115.700 0.212 0.000 2.368 561 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 561 S C 1.900 176.623 174.600 0.205 0.000 1.030 561 S CA 1.595 59.950 58.200 0.259 0.000 0.999 561 S CB -0.297 63.093 63.200 0.317 0.000 0.844 561 S HN 0.693 nan 8.310 nan 0.000 0.459 562 E N 0.219 120.520 120.200 0.169 0.000 2.077 562 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 562 E C 2.020 178.733 176.600 0.188 0.000 0.989 562 E CA 0.901 57.430 56.400 0.215 0.000 0.800 562 E CB -0.172 29.613 29.700 0.142 0.000 0.746 562 E HN 0.515 nan 8.360 nan 0.000 0.452 563 H N 0.539 119.687 119.070 0.130 0.000 2.319 563 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 563 H C 2.311 177.680 175.328 0.069 0.000 1.092 563 H CA 1.281 57.399 56.048 0.117 0.000 1.302 563 H CB -0.240 29.570 29.762 0.081 0.000 1.373 563 H HN 0.169 nan 8.280 nan 0.000 0.497 564 I N 0.533 121.194 120.570 0.151 0.000 2.163 564 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 564 I C 2.599 178.804 176.117 0.147 0.000 1.085 564 I CA 0.948 62.307 61.300 0.098 0.000 1.347 564 I CB -0.306 37.757 38.000 0.105 0.000 1.044 564 I HN 0.112 nan 8.210 nan 0.000 0.408 565 L N -0.144 121.245 121.223 0.277 0.000 2.046 565 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 565 L C 2.654 179.630 176.870 0.177 0.000 1.077 565 L CA 1.557 56.624 54.840 0.379 0.000 0.747 565 L CB -0.728 41.622 42.059 0.486 0.000 0.896 565 L HN 0.343 nan 8.230 nan 0.000 0.432 566 Q N -0.577 119.277 119.800 0.089 0.000 2.124 566 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 566 Q C 2.183 178.207 176.000 0.041 0.000 0.977 566 Q CA 1.115 56.880 55.803 -0.064 0.000 0.850 566 Q CB -0.033 28.629 28.738 -0.126 0.000 0.901 566 Q HN 0.486 nan 8.270 nan 0.000 0.429 567 Q N 0.179 120.000 119.800 0.036 0.000 2.435 567 Q HA 0.013 4.353 4.340 -0.000 0.000 0.207 567 Q C 0.065 176.058 176.000 -0.012 0.000 0.956 567 Q CA 0.366 56.220 55.803 0.084 0.000 0.917 567 Q CB 0.247 29.022 28.738 0.063 0.000 0.997 567 Q HN 0.335 nan 8.270 nan 0.000 0.497 568 R N 0.862 121.073 120.500 -0.481 0.000 3.641 568 R HA -0.203 4.137 4.340 -0.000 0.000 0.286 568 R C -0.196 175.404 176.300 -1.168 0.000 1.153 568 R CA 0.962 56.291 56.100 -1.286 0.000 0.775 568 R CB -1.926 27.976 30.300 -0.664 0.000 1.215 568 R HN 0.388 nan 8.270 nan 0.000 0.474 569 R N -2.166 117.891 120.500 -0.737 0.000 2.604 569 R HA 0.241 4.581 4.340 -0.000 0.000 0.270 569 R C -0.386 175.890 176.300 -0.040 0.000 1.052 569 R CA -1.022 54.920 56.100 -0.262 0.000 0.902 569 R CB 0.547 30.840 30.300 -0.011 0.000 1.233 569 R HN -0.095 nan 8.270 nan 0.000 0.455 570 Y N 0.284 120.825 120.300 0.402 0.000 2.373 570 Y HA 0.002 4.552 4.550 -0.000 0.000 0.293 570 Y C 0.442 176.523 175.900 0.301 0.000 1.129 570 Y CA 0.993 59.340 58.100 0.412 0.000 1.226 570 Y CB 0.213 38.957 38.460 0.473 0.000 1.000 570 Y HN 0.580 nan 8.280 nan 0.000 0.549 571 Y N 2.281 122.753 120.300 0.286 0.000 2.705 571 Y HA 0.369 4.919 4.550 -0.000 0.000 0.355 571 Y C -2.202 173.774 175.900 0.127 0.000 1.039 571 Y CA -3.102 55.061 58.100 0.104 0.000 1.233 571 Y CB 1.135 39.576 38.460 -0.032 0.000 1.103 571 Y HN -0.125 nan 8.280 nan 0.000 0.624 572 P HA 0.052 nan 4.420 nan 0.000 0.245 572 P C 0.043 177.410 177.300 0.111 0.000 1.206 572 P CA 0.598 63.725 63.100 0.045 0.000 0.781 572 P CB 0.446 32.205 31.700 0.099 0.000 0.994 573 I N 0.582 121.009 120.570 -0.238 0.000 2.556 573 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 573 I C 0.163 176.397 176.117 0.196 0.000 1.114 573 I CA 0.135 61.389 61.300 -0.077 0.000 1.418 573 I CB -0.224 37.514 38.000 -0.436 0.000 1.394 573 I HN -0.147 nan 8.210 nan 0.000 0.552 574 F N 8.540 128.550 119.950 0.100 0.000 2.604 574 F HA 0.524 5.051 4.527 -0.000 0.000 0.316 574 F C -2.606 173.240 175.800 0.077 0.000 1.136 574 F CA -2.256 55.810 58.000 0.110 0.000 0.989 574 F CB 1.629 40.683 39.000 0.090 0.000 1.258 574 F HN 0.217 nan 8.300 nan 0.000 0.451 575 P HA 0.226 nan 4.420 nan 0.000 0.268 575 P C -0.170 176.997 177.300 -0.222 0.000 1.208 575 P CA 0.022 62.503 63.100 -1.032 0.000 0.777 575 P CB 0.594 31.924 31.700 -0.617 0.000 0.875 576 G N 1.068 109.866 108.800 -0.004 0.000 2.606 576 G HA2 0.364 4.324 3.960 -0.000 0.000 0.252 576 G HA3 0.364 4.324 3.960 -0.000 0.000 0.252 576 G C -0.137 174.855 174.900 0.152 0.000 1.206 576 G CA -0.364 44.893 45.100 0.262 0.000 0.861 576 G HN 0.584 nan 8.290 nan 0.000 0.561 577 S N -0.596 115.232 115.700 0.212 0.000 2.592 577 S HA 0.541 5.011 4.470 -0.000 0.000 0.271 577 S C -0.052 174.583 174.600 0.059 0.000 1.326 577 S CA -0.541 57.725 58.200 0.110 0.000 1.024 577 S CB 1.201 64.471 63.200 0.116 0.000 0.921 577 S HN 0.431 nan 8.310 nan 0.000 0.527 578 I N 1.031 121.614 120.570 0.022 0.000 2.509 578 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 578 I C 0.041 176.103 176.117 -0.092 0.000 1.020 578 I CA -0.733 60.558 61.300 -0.015 0.000 1.088 578 I CB 2.155 40.166 38.000 0.017 0.000 1.267 578 I HN 0.679 nan 8.210 nan 0.000 0.430 579 R N 4.279 124.663 120.500 -0.193 0.000 2.246 579 R HA 0.516 4.856 4.340 -0.000 0.000 0.332 579 R C -0.895 175.237 176.300 -0.281 0.000 0.974 579 R CA -0.101 55.884 56.100 -0.192 0.000 0.837 579 R CB 1.224 31.438 30.300 -0.144 0.000 1.145 579 R HN 0.637 nan 8.270 nan 0.000 0.467 607 I N 1.442 121.917 120.570 -0.158 0.000 4.193 607 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 607 I C 0.353 176.462 176.117 -0.013 0.000 1.175 607 I CA 0.469 61.745 61.300 -0.041 0.000 1.320 607 I CB 0.839 38.794 38.000 -0.075 0.000 1.523 607 I HN 0.554 nan 8.210 nan 0.000 0.450 608 S N -0.543 115.064 115.700 -0.156 0.000 2.694 608 S HA 0.851 5.321 4.470 -0.000 0.000 0.273 608 S C -0.567 173.993 174.600 -0.067 0.000 1.180 608 S CA -0.182 58.001 58.200 -0.029 0.000 0.864 608 S CB 1.876 65.068 63.200 -0.014 0.000 1.198 608 S HN 0.430 nan 8.310 nan 0.000 0.499 609 G N -1.080 107.730 108.800 0.016 0.000 2.328 609 G HA2 0.683 4.643 3.960 -0.000 0.000 0.295 609 G HA3 0.683 4.643 3.960 -0.000 0.000 0.295 609 G C 0.474 175.364 174.900 -0.018 0.000 1.413 609 G CA 0.079 45.188 45.100 0.014 0.000 0.817 609 G HN 1.509 nan 8.290 nan 0.000 0.546 610 A N -0.366 122.410 122.820 -0.074 0.000 1.986 610 A HA 0.132 4.452 4.320 -0.000 0.000 0.220 610 A C 1.112 178.649 177.584 -0.078 0.000 1.171 610 A CA 2.094 53.991 52.037 -0.233 0.000 0.640 610 A CB -0.724 18.047 19.000 -0.382 0.000 0.811 610 A HN 1.400 nan 8.150 nan 0.000 0.451 611 D N -1.006 119.414 120.400 0.033 0.000 2.803 611 D HA -0.142 4.498 4.640 -0.000 0.000 0.233 611 D C -0.503 175.879 176.300 0.136 0.000 1.182 611 D CA 0.800 54.857 54.000 0.094 0.000 0.726 611 D CB -1.535 39.324 40.800 0.099 0.000 0.987 611 D HN 0.515 nan 8.370 nan 0.000 0.412 612 L N 0.604 121.925 121.223 0.163 0.000 2.380 612 L HA 0.180 4.520 4.340 -0.000 0.000 0.273 612 L C 1.059 178.073 176.870 0.239 0.000 1.138 612 L CA -0.093 54.900 54.840 0.255 0.000 0.832 612 L CB 0.632 42.888 42.059 0.329 0.000 1.124 612 L HN -0.053 nan 8.230 nan 0.000 0.454 613 D N 2.607 123.155 120.400 0.246 0.000 2.485 613 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 613 D C 0.793 177.238 176.300 0.242 0.000 1.112 613 D CA -0.423 53.718 54.000 0.236 0.000 0.911 613 D CB 1.442 42.387 40.800 0.241 0.000 1.019 613 D HN 0.220 nan 8.370 nan 0.000 0.516 614 V N 2.830 122.862 119.914 0.197 0.000 2.392 614 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 614 V C 2.297 178.417 176.094 0.042 0.000 1.059 614 V CA 1.675 64.057 62.300 0.137 0.000 1.051 614 V CB -0.449 31.448 31.823 0.124 0.000 0.658 614 V HN 0.499 nan 8.190 nan 0.000 0.455 615 S N -1.462 114.239 115.700 0.001 0.000 2.465 615 S HA -0.140 4.329 4.470 -0.000 0.000 0.241 615 S C 1.209 175.566 174.600 -0.405 0.000 1.000 615 S CA 1.272 59.348 58.200 -0.207 0.000 0.964 615 S CB -0.307 62.723 63.200 -0.284 0.000 0.763 615 S HN 0.730 nan 8.310 nan 0.000 0.512 616 Y N -0.029 120.291 120.300 0.034 0.000 2.660 616 Y HA 0.424 4.974 4.550 -0.000 0.000 0.254 616 Y C 1.194 177.111 175.900 0.027 0.000 1.176 616 Y CA -0.490 57.623 58.100 0.023 0.000 1.195 616 Y CB -0.183 38.285 38.460 0.015 0.000 1.190 616 Y HN 0.104 nan 8.280 nan 0.000 0.535 617 L N -0.652 120.648 121.223 0.128 0.000 2.265 617 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 617 L C 2.504 179.441 176.870 0.111 0.000 1.117 617 L CA 1.258 56.181 54.840 0.138 0.000 0.782 617 L CB -0.608 41.529 42.059 0.131 0.000 0.914 617 L HN 0.503 nan 8.230 nan 0.000 0.441 618 G N 0.618 109.459 108.800 0.069 0.000 2.547 618 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.221 618 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.221 618 G C 1.514 176.474 174.900 0.101 0.000 1.140 618 G CA 0.832 45.968 45.100 0.061 0.000 0.760 618 G HN 0.349 nan 8.290 nan 0.000 0.583 619 L N 1.186 122.484 121.223 0.124 0.000 2.465 619 L HA 0.018 4.358 4.340 -0.000 0.000 0.224 619 L C 2.803 179.761 176.870 0.146 0.000 1.145 619 L CA 1.368 56.281 54.840 0.122 0.000 0.834 619 L CB -0.412 41.703 42.059 0.093 0.000 0.944 619 L HN 0.438 nan 8.230 nan 0.000 0.451 620 T N -4.215 110.439 114.554 0.167 0.000 3.144 620 T HA 0.130 4.480 4.350 -0.000 0.000 0.249 620 T C 0.592 175.513 174.700 0.369 0.000 1.089 620 T CA -0.317 61.960 62.100 0.295 0.000 0.989 620 T CB -0.028 69.037 68.868 0.328 0.000 0.992 620 T HN 0.250 nan 8.240 nan 0.000 0.540 621 E N 0.831 121.177 120.200 0.244 0.000 2.318 621 E HA 0.361 4.711 4.350 -0.000 0.000 0.265 621 E C -0.686 176.114 176.600 0.334 0.000 1.069 621 E CA -0.991 55.505 56.400 0.159 0.000 0.893 621 E CB 0.514 30.248 29.700 0.056 0.000 1.076 621 E HN 0.181 nan 8.360 nan 0.000 0.414 622 F N 1.414 121.372 119.950 0.013 0.000 2.571 622 F HA -0.008 4.519 4.527 -0.000 0.000 0.384 622 F C 0.436 176.329 175.800 0.155 0.000 1.058 622 F CA -0.598 57.456 58.000 0.090 0.000 1.200 622 F CB -0.216 38.795 39.000 0.019 0.000 1.077 622 F HN 0.070 nan 8.300 nan 0.000 0.558 623 V N 3.839 123.998 119.914 0.408 0.000 2.540 623 V HA 0.291 4.411 4.120 -0.000 0.000 0.297 623 V C 1.114 177.419 176.094 0.352 0.000 1.024 623 V CA 1.013 63.505 62.300 0.321 0.000 1.105 623 V CB 0.365 32.364 31.823 0.294 0.000 0.938 623 V HN 1.073 nan 8.190 nan 0.000 0.482 624 G N 3.846 112.787 108.800 0.236 0.000 2.184 624 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.264 624 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.264 624 G C 1.175 175.946 174.900 -0.214 0.000 0.975 624 G CA 0.519 45.707 45.100 0.146 0.000 0.642 624 G HN 2.310 nan 8.290 nan 0.000 0.536 625 G N -1.751 107.006 108.800 -0.072 0.000 2.162 625 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 625 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 625 G C 0.307 175.122 174.900 -0.141 0.000 0.976 625 G CA 0.661 45.668 45.100 -0.155 0.000 0.655 625 G HN 1.241 nan 8.290 nan 0.000 0.533 626 F N 1.956 122.006 119.950 0.166 0.000 2.384 626 F HA 0.585 5.112 4.527 -0.000 0.000 0.338 626 F C 1.237 177.109 175.800 0.120 0.000 1.103 626 F CA -0.395 57.663 58.000 0.097 0.000 1.157 626 F CB 1.486 40.498 39.000 0.020 0.000 1.167 626 F HN 0.239 nan 8.300 nan 0.000 0.529 627 S N 4.114 119.980 115.700 0.277 0.000 2.565 627 S HA 0.492 4.962 4.470 -0.000 0.000 0.274 627 S C -2.646 171.945 174.600 -0.014 0.000 1.309 627 S CA -1.363 56.893 58.200 0.094 0.000 1.043 627 S CB 0.878 64.183 63.200 0.176 0.000 0.939 627 S HN 0.351 nan 8.310 nan 0.000 0.504 628 P HA 0.236 nan 4.420 nan 0.000 0.274 628 P C -0.093 177.190 177.300 -0.028 0.000 1.231 628 P CA -0.267 62.815 63.100 -0.030 0.000 0.790 628 P CB 0.615 32.284 31.700 -0.052 0.000 0.951 629 D N 0.936 121.325 120.400 -0.018 0.000 2.117 629 D HA 0.006 4.646 4.640 -0.000 0.000 0.198 629 D C 0.795 177.038 176.300 -0.095 0.000 0.982 629 D CA 1.571 55.560 54.000 -0.018 0.000 0.828 629 D CB 0.175 40.987 40.800 0.019 0.000 0.967 629 D HN 0.392 nan 8.370 nan 0.000 0.464 630 I N 0.525 120.941 120.570 -0.256 0.000 2.498 630 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 630 I C -0.595 175.418 176.117 -0.174 0.000 1.032 630 I CA -0.574 60.549 61.300 -0.295 0.000 1.073 630 I CB 2.530 40.128 38.000 -0.670 0.000 1.251 630 I HN -0.203 nan 8.210 nan 0.000 0.426 631 M N 7.686 127.286 119.600 0.000 0.000 2.253 631 M HA 0.609 5.089 4.480 -0.000 0.000 0.314 631 M C -1.827 174.571 176.300 0.163 0.000 1.019 631 M CA -0.365 55.008 55.300 0.122 0.000 0.932 631 M CB 1.640 34.367 32.600 0.211 0.000 1.606 631 M HN 0.461 nan 8.290 nan 0.000 0.430 632 I N 6.848 127.532 120.570 0.191 0.000 2.439 632 I HA 0.415 4.585 4.170 -0.000 0.000 0.285 632 I C -1.102 175.079 176.117 0.107 0.000 1.021 632 I CA -0.490 60.905 61.300 0.159 0.000 1.091 632 I CB 1.692 39.875 38.000 0.304 0.000 1.242 632 I HN 0.698 nan 8.210 nan 0.000 0.439 633 I N 7.791 128.395 120.570 0.057 0.000 2.583 633 I HA 0.296 4.466 4.170 -0.000 0.000 0.276 633 I C -2.484 173.598 176.117 -0.060 0.000 1.089 633 I CA -1.722 59.622 61.300 0.074 0.000 1.103 633 I CB 1.538 39.749 38.000 0.351 0.000 1.209 633 I HN 0.219 nan 8.210 nan 0.000 0.484 634 P HA 0.084 nan 4.420 nan 0.000 0.267 634 P C -0.392 176.843 177.300 -0.107 0.000 1.200 634 P CA 0.123 63.038 63.100 -0.309 0.000 0.772 634 P CB 0.931 32.338 31.700 -0.488 0.000 0.855 635 S N 0.126 115.776 115.700 -0.083 0.000 2.569 635 S HA 0.221 4.691 4.470 -0.000 0.000 0.280 635 S C 0.800 175.392 174.600 -0.013 0.000 1.111 635 S CA -0.642 57.568 58.200 0.016 0.000 0.887 635 S CB 1.038 64.312 63.200 0.124 0.000 1.095 635 S HN 0.547 nan 8.310 nan 0.000 0.476 636 E N 2.787 122.993 120.200 0.009 0.000 2.478 636 E HA 0.081 4.431 4.350 -0.000 0.000 0.198 636 E C 0.131 176.736 176.600 0.009 0.000 1.046 636 E CA 0.268 56.665 56.400 -0.005 0.000 0.870 636 E CB -0.161 29.536 29.700 -0.005 0.000 0.818 636 E HN 0.537 nan 8.360 nan 0.000 0.527 637 L N 1.696 122.945 121.223 0.042 0.000 2.476 637 L HA 0.052 4.392 4.340 -0.000 0.000 0.255 637 L C 0.886 177.763 176.870 0.013 0.000 1.218 637 L CA -0.397 54.472 54.840 0.047 0.000 0.819 637 L CB 0.285 42.411 42.059 0.111 0.000 1.119 637 L HN 0.234 nan 8.230 nan 0.000 0.485 638 Q N 1.299 121.086 119.800 -0.022 0.000 2.333 638 Q HA -0.051 4.289 4.340 -0.000 0.000 0.299 638 Q C -0.178 175.765 176.000 -0.095 0.000 1.067 638 Q CA -0.221 55.498 55.803 -0.140 0.000 0.943 638 Q CB 0.455 29.071 28.738 -0.203 0.000 1.233 638 Q HN 0.525 nan 8.270 nan 0.000 0.401 639 H N 2.002 121.060 119.070 -0.019 0.000 2.948 639 H HA 0.210 4.766 4.556 -0.000 0.000 0.351 639 H C -0.546 174.787 175.328 0.008 0.000 1.079 639 H CA 0.114 56.097 56.048 -0.108 0.000 1.407 639 H CB 0.007 29.700 29.762 -0.114 0.000 1.373 639 H HN 0.510 nan 8.280 nan 0.000 0.605 640 F N -0.949 119.030 119.950 0.048 0.000 2.719 640 F HA 0.698 5.225 4.527 -0.000 0.000 0.309 640 F C -1.952 173.835 175.800 -0.022 0.000 1.138 640 F CA -1.096 56.900 58.000 -0.006 0.000 0.943 640 F CB 1.139 40.079 39.000 -0.100 0.000 1.304 640 F HN 0.836 nan 8.300 nan 0.000 0.445 641 A N 2.510 125.476 122.820 0.243 0.000 2.381 641 A HA 0.930 5.250 4.320 -0.000 0.000 0.299 641 A C -1.074 176.623 177.584 0.187 0.000 1.049 641 A CA -0.838 51.300 52.037 0.168 0.000 0.715 641 A CB 1.510 20.555 19.000 0.075 0.000 1.222 641 A HN 0.889 nan 8.150 nan 0.000 0.428 642 R N 0.911 121.521 120.500 0.184 0.000 2.668 642 R HA 0.566 4.906 4.340 -0.000 0.000 0.272 642 R C -1.461 174.875 176.300 0.059 0.000 1.019 642 R CA -0.800 55.347 56.100 0.079 0.000 0.894 642 R CB 2.526 32.834 30.300 0.014 0.000 1.228 642 R HN 0.468 nan 8.270 nan 0.000 0.460 643 V N 2.925 122.846 119.914 0.010 0.000 2.432 643 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 643 V C -0.336 175.698 176.094 -0.101 0.000 1.043 643 V CA -0.462 61.818 62.300 -0.034 0.000 0.925 643 V CB 1.444 33.241 31.823 -0.043 0.000 0.985 643 V HN 0.421 nan 8.190 nan 0.000 0.466 644 V N 5.000 124.849 119.914 -0.108 0.000 2.569 644 V HA 0.410 4.530 4.120 -0.000 0.000 0.301 644 V C -0.155 175.810 176.094 -0.214 0.000 1.044 644 V CA -0.647 61.575 62.300 -0.130 0.000 0.874 644 V CB 1.668 33.476 31.823 -0.024 0.000 1.002 644 V HN 0.884 nan 8.190 nan 0.000 0.424 645 Q N 4.109 123.712 119.800 -0.328 0.000 2.451 645 Q HA -0.228 4.112 4.340 -0.000 0.000 0.305 645 Q C 0.700 176.460 176.000 -0.400 0.000 1.345 645 Q CA 0.906 56.442 55.803 -0.445 0.000 0.854 645 Q CB -1.355 26.994 28.738 -0.648 0.000 1.162 645 Q HN 1.030 nan 8.270 nan 0.000 0.440 646 N N -2.944 115.430 118.700 -0.543 0.000 2.741 646 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 646 N C -0.501 174.875 175.510 -0.223 0.000 1.112 646 N CA 1.144 53.788 53.050 -0.677 0.000 0.750 646 N CB -1.140 37.064 38.487 -0.471 0.000 1.119 646 N HN 0.261 nan 8.380 nan 0.000 0.561 647 V N 0.803 120.635 119.914 -0.138 0.000 2.495 647 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 647 V C 0.590 176.701 176.094 0.029 0.000 1.031 647 V CA -0.879 61.418 62.300 -0.005 0.000 0.871 647 V CB 2.423 34.257 31.823 0.017 0.000 0.988 647 V HN -0.070 nan 8.190 nan 0.000 0.432 648 V N 5.731 125.681 119.914 0.060 0.000 2.427 648 V HA 0.263 4.383 4.120 -0.000 0.000 0.268 648 V C 0.046 176.186 176.094 0.076 0.000 1.046 648 V CA -0.199 62.143 62.300 0.070 0.000 0.970 648 V CB 1.194 33.052 31.823 0.057 0.000 1.001 648 V HN 0.610 nan 8.190 nan 0.000 0.476 649 V N 7.104 127.090 119.914 0.120 0.000 2.417 649 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 649 V C -0.117 176.055 176.094 0.130 0.000 1.024 649 V CA -0.409 61.998 62.300 0.180 0.000 0.861 649 V CB 1.658 33.659 31.823 0.297 0.000 0.985 649 V HN 0.666 nan 8.190 nan 0.000 0.436 650 I N 4.037 124.609 120.570 0.003 0.000 2.447 650 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 650 I C -0.650 175.196 176.117 -0.452 0.000 1.023 650 I CA -0.547 60.644 61.300 -0.182 0.000 1.083 650 I CB 2.085 40.066 38.000 -0.032 0.000 1.245 650 I HN 0.575 nan 8.210 nan 0.000 0.434 651 N N 8.545 126.665 118.700 -0.966 0.000 2.501 651 N HA 0.394 5.134 4.740 -0.000 0.000 0.245 651 N C -2.113 173.146 175.510 -0.419 0.000 0.974 651 N CA -2.265 50.296 53.050 -0.815 0.000 0.941 651 N CB 1.740 39.472 38.487 -1.257 0.000 1.122 651 N HN 0.181 nan 8.380 nan 0.000 0.507 652 P HA 0.149 nan 4.420 nan 0.000 0.229 652 P C 0.268 177.540 177.300 -0.047 0.000 1.160 652 P CA 0.597 63.646 63.100 -0.085 0.000 0.777 652 P CB -0.093 31.615 31.700 0.012 0.000 0.814 653 G N 0.212 108.970 108.800 -0.071 0.000 2.814 653 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.677 653 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.677 653 G C -0.797 174.079 174.900 -0.040 0.000 1.429 653 G CA -0.889 44.198 45.100 -0.022 0.000 0.868 653 G HN 0.239 nan 8.290 nan 0.000 0.553 654 R N -0.335 120.136 120.500 -0.049 0.000 2.537 654 R HA 0.330 4.670 4.340 -0.000 0.000 0.280 654 R C 1.353 177.620 176.300 -0.055 0.000 1.058 654 R CA 0.103 56.157 56.100 -0.076 0.000 1.057 654 R CB 0.232 30.483 30.300 -0.081 0.000 0.973 654 R HN 0.528 nan 8.270 nan 0.000 0.438 655 F N 2.933 122.748 119.950 -0.224 0.000 2.134 655 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 655 F C 0.679 176.438 175.800 -0.070 0.000 1.097 655 F CA 1.359 59.262 58.000 -0.162 0.000 1.264 655 F CB 0.303 39.136 39.000 -0.279 0.000 1.001 655 F HN 0.384 nan 8.300 nan 0.000 0.479 656 I N -0.215 120.329 120.570 -0.043 0.000 2.689 656 I HA 0.319 4.489 4.170 -0.000 0.000 0.299 656 I C -0.447 175.644 176.117 -0.044 0.000 1.059 656 I CA -1.050 60.216 61.300 -0.056 0.000 1.055 656 I CB 1.604 39.665 38.000 0.102 0.000 1.243 656 I HN -0.185 nan 8.210 nan 0.000 0.425 657 R N 3.821 124.295 120.500 -0.044 0.000 2.560 657 R HA 0.432 4.772 4.340 -0.000 0.000 0.270 657 R C 1.063 177.347 176.300 -0.027 0.000 1.074 657 R CA 0.307 56.385 56.100 -0.037 0.000 1.140 657 R CB 0.813 31.094 30.300 -0.032 0.000 1.073 657 R HN 0.792 nan 8.270 nan 0.000 0.527 658 A N 0.889 123.684 122.820 -0.041 0.000 1.917 658 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 658 A C 2.023 179.587 177.584 -0.033 0.000 1.182 658 A CA 2.283 54.289 52.037 -0.053 0.000 0.633 658 A CB -1.101 17.858 19.000 -0.068 0.000 0.819 658 A HN 0.914 nan 8.150 nan 0.000 0.448 659 T N -4.175 110.365 114.554 -0.023 0.000 3.007 659 T HA 0.313 4.663 4.350 -0.000 0.000 0.270 659 T C 1.528 176.231 174.700 0.006 0.000 1.107 659 T CA 1.324 63.418 62.100 -0.011 0.000 1.118 659 T CB -0.188 68.674 68.868 -0.010 0.000 0.889 659 T HN 1.799 nan 8.240 nan 0.000 0.506 660 G N 1.034 109.842 108.800 0.013 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 -0.060 174.852 174.900 0.021 0.000 0.990 660 G CA -0.232 44.888 45.100 0.034 0.000 0.646 660 G HN 0.604 nan 8.290 nan 0.000 0.517 661 N N 0.895 119.597 118.700 0.002 0.000 2.482 661 N HA 0.329 5.069 4.740 -0.000 0.000 0.260 661 N C 0.828 176.317 175.510 -0.034 0.000 1.236 661 N CA -0.237 52.807 53.050 -0.009 0.000 0.938 661 N CB 0.255 38.736 38.487 -0.012 0.000 1.128 661 N HN 0.402 nan 8.380 nan 0.000 0.448 662 R N 0.402 120.874 120.500 -0.047 0.000 2.481 662 R HA -0.025 4.315 4.340 -0.000 0.000 0.291 662 R C 1.080 177.314 176.300 -0.110 0.000 0.934 662 R CA 0.388 56.430 56.100 -0.096 0.000 1.116 662 R CB -0.144 30.114 30.300 -0.070 0.000 0.895 662 R HN 0.658 nan 8.270 nan 0.000 0.410 663 G N 1.073 109.761 108.800 -0.188 0.000 3.182 663 G HA2 0.368 4.328 3.960 -0.000 0.000 0.167 663 G HA3 0.368 4.328 3.960 -0.000 0.000 0.167 663 G C -0.452 174.340 174.900 -0.181 0.000 1.537 663 G CA 0.235 45.243 45.100 -0.154 0.000 1.046 663 G HN 0.653 nan 8.290 nan 0.000 0.580 664 S N -2.192 113.398 115.700 -0.183 0.000 2.615 664 S HA 0.716 5.186 4.470 -0.000 0.000 0.269 664 S C -1.146 173.410 174.600 -0.073 0.000 1.161 664 S CA -0.609 57.457 58.200 -0.223 0.000 0.817 664 S CB 1.548 64.545 63.200 -0.338 0.000 1.131 664 S HN 1.598 nan 8.310 nan 0.000 0.467 665 Y N -1.449 118.785 120.300 -0.110 0.000 2.705 665 Y HA 0.920 5.470 4.550 -0.000 0.000 0.332 665 Y C -0.915 174.982 175.900 -0.005 0.000 1.221 665 Y CA -1.224 56.874 58.100 -0.005 0.000 1.059 665 Y CB 0.763 39.268 38.460 0.075 0.000 1.298 665 Y HN 1.086 nan 8.280 nan 0.000 0.459 666 A N 1.405 124.390 122.820 0.275 0.000 2.330 666 A HA 0.639 4.959 4.320 -0.000 0.000 0.327 666 A C -1.253 176.523 177.584 0.321 0.000 1.155 666 A CA -0.787 51.347 52.037 0.161 0.000 0.803 666 A CB 1.545 20.614 19.000 0.115 0.000 1.208 666 A HN 0.770 nan 8.150 nan 0.000 0.477 667 Q N 2.151 122.080 119.800 0.216 0.000 2.333 667 Q HA 0.624 4.964 4.340 -0.000 0.000 0.268 667 Q C -1.645 174.454 176.000 0.164 0.000 1.007 667 Q CA -0.363 55.583 55.803 0.238 0.000 0.810 667 Q CB 0.999 29.879 28.738 0.237 0.000 1.264 667 Q HN 0.715 nan 8.270 nan 0.000 0.452 668 I N 3.346 124.023 120.570 0.179 0.000 2.330 668 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 668 I C -0.537 175.661 176.117 0.135 0.000 1.001 668 I CA -0.518 60.875 61.300 0.155 0.000 1.193 668 I CB 1.940 40.062 38.000 0.203 0.000 1.345 668 I HN 0.490 nan 8.210 nan 0.000 0.461 669 T N 5.881 120.495 114.554 0.100 0.000 2.791 669 T HA 0.497 4.847 4.350 -0.000 0.000 0.288 669 T C -0.265 174.468 174.700 0.054 0.000 0.999 669 T CA -0.490 61.659 62.100 0.081 0.000 0.952 669 T CB 1.595 70.505 68.868 0.069 0.000 0.938 669 T HN 0.185 nan 8.240 nan 0.000 0.444 670 V N 4.181 124.118 119.914 0.039 0.000 2.448 670 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 670 V C 0.052 176.141 176.094 -0.008 0.000 1.025 670 V CA -1.163 61.143 62.300 0.009 0.000 0.859 670 V CB 1.728 33.551 31.823 -0.001 0.000 0.988 670 V HN 0.725 nan 8.190 nan 0.000 0.431 671 Q N 1.580 121.370 119.800 -0.016 0.000 2.349 671 Q HA 0.054 4.394 4.340 -0.000 0.000 0.287 671 Q C 0.379 176.361 176.000 -0.030 0.000 1.044 671 Q CA 0.086 55.877 55.803 -0.020 0.000 0.918 671 Q CB 0.841 29.563 28.738 -0.026 0.000 1.242 671 Q HN 0.939 nan 8.270 nan 0.000 0.405 672 C N 6.038 125.324 119.300 -0.024 0.000 2.642 672 C HA 0.205 4.665 4.460 -0.000 0.000 0.420 672 C C -1.798 173.178 174.990 -0.023 0.000 1.349 672 C CA -1.230 57.773 59.018 -0.026 0.000 1.821 672 C CB -0.364 27.367 27.740 -0.015 0.000 2.637 672 C HN 0.553 nan 8.230 nan 0.000 0.605 673 P HA 0.225 nan 4.420 nan 0.000 0.271 673 P C -1.121 176.164 177.300 -0.025 0.000 1.216 673 P CA 0.465 63.555 63.100 -0.016 0.000 0.771 673 P CB 0.664 32.371 31.700 0.011 0.000 0.864 674 D N 2.598 122.975 120.400 -0.038 0.000 2.736 674 D HA 0.158 4.798 4.640 -0.000 0.000 0.243 674 D C 1.141 177.404 176.300 -0.061 0.000 1.304 674 D CA -0.523 53.449 54.000 -0.046 0.000 0.934 674 D CB 1.338 42.119 40.800 -0.032 0.000 1.382 674 D HN 0.112 nan 8.370 nan 0.000 0.571 675 L N 2.373 123.534 121.223 -0.102 0.000 2.265 675 L HA -0.057 4.283 4.340 -0.000 0.000 0.215 675 L C 1.801 178.649 176.870 -0.036 0.000 1.117 675 L CA 0.949 55.712 54.840 -0.129 0.000 0.782 675 L CB 0.030 41.957 42.059 -0.220 0.000 0.914 675 L HN 0.439 nan 8.230 nan 0.000 0.441 676 E N 0.147 120.330 120.200 -0.029 0.000 2.230 676 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 676 E C 1.386 177.985 176.600 -0.002 0.000 0.987 676 E CA 0.884 57.280 56.400 -0.007 0.000 0.841 676 E CB 0.026 29.719 29.700 -0.010 0.000 0.783 676 E HN 0.575 nan 8.360 nan 0.000 0.481 677 D N -0.396 119.998 120.400 -0.010 0.000 2.371 677 D HA -0.039 4.601 4.640 -0.000 0.000 0.221 677 D C 1.428 177.723 176.300 -0.008 0.000 0.986 677 D CA 0.975 54.968 54.000 -0.011 0.000 0.899 677 D CB 0.021 40.809 40.800 -0.020 0.000 0.902 677 D HN 0.206 nan 8.370 nan 0.000 0.530 678 G N 0.616 109.420 108.800 0.007 0.000 2.304 678 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.252 678 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.252 678 G C 1.209 176.110 174.900 0.002 0.000 1.014 678 G CA 0.447 45.556 45.100 0.014 0.000 0.619 678 G HN 0.457 nan 8.290 nan 0.000 0.525 679 K N 0.007 120.391 120.400 -0.026 0.000 2.442 679 K HA 0.211 4.531 4.320 -0.000 0.000 0.198 679 K C 0.983 177.551 176.600 -0.052 0.000 1.042 679 K CA 0.334 56.579 56.287 -0.070 0.000 0.958 679 K CB -0.040 32.397 32.500 -0.104 0.000 0.766 679 K HN 0.429 nan 8.250 nan 0.000 0.474 680 L N 0.994 122.229 121.223 0.021 0.000 2.325 680 L HA 0.187 4.527 4.340 -0.000 0.000 0.279 680 L C 0.019 176.981 176.870 0.152 0.000 1.054 680 L CA -0.510 54.389 54.840 0.099 0.000 0.804 680 L CB 1.682 43.828 42.059 0.146 0.000 1.200 680 L HN -0.151 nan 8.230 nan 0.000 0.436 681 T N 3.758 118.390 114.554 0.130 0.000 2.749 681 T HA 0.277 4.627 4.350 -0.000 0.000 0.287 681 T C -0.241 174.443 174.700 -0.027 0.000 0.970 681 T CA -0.446 61.692 62.100 0.063 0.000 0.980 681 T CB 1.159 70.047 68.868 0.033 0.000 0.924 681 T HN 0.202 nan 8.240 nan 0.000 0.456 682 L N 6.343 127.484 121.223 -0.138 0.000 2.500 682 L HA 0.297 4.637 4.340 -0.000 0.000 0.272 682 L C -0.445 176.265 176.870 -0.266 0.000 1.149 682 L CA 0.065 54.637 54.840 -0.446 0.000 0.897 682 L CB -0.079 41.775 42.059 -0.341 0.000 1.178 682 L HN 0.388 nan 8.230 nan 0.000 0.473 683 V N 5.700 125.444 119.914 -0.284 0.000 2.432 683 V HA 0.254 4.374 4.120 -0.000 0.000 0.275 683 V C 0.401 176.411 176.094 -0.139 0.000 1.043 683 V CA -0.735 61.475 62.300 -0.149 0.000 0.925 683 V CB 1.155 32.916 31.823 -0.103 0.000 0.985 683 V HN 0.744 nan 8.190 nan 0.000 0.466 684 E N 2.710 122.857 120.200 -0.089 0.000 2.360 684 E HA 0.584 4.934 4.350 -0.000 0.000 0.269 684 E C 0.434 177.004 176.600 -0.049 0.000 1.022 684 E CA 0.753 57.112 56.400 -0.069 0.000 0.887 684 E CB 1.197 30.869 29.700 -0.046 0.000 0.990 684 E HN 0.998 nan 8.360 nan 0.000 0.426 685 G N 1.591 110.365 108.800 -0.043 0.000 2.340 685 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.298 685 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.298 685 G C 0.064 174.952 174.900 -0.019 0.000 1.498 685 G CA -0.555 44.530 45.100 -0.025 0.000 0.847 685 G HN 0.534 nan 8.290 nan 0.000 0.594 686 E N -0.358 119.838 120.200 -0.007 0.000 2.085 686 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 686 E C 0.495 177.097 176.600 0.003 0.000 0.994 686 E CA 1.154 57.553 56.400 -0.001 0.000 0.801 686 E CB 0.042 29.744 29.700 0.004 0.000 0.743 686 E HN 0.547 nan 8.360 nan 0.000 0.453 687 E N 2.444 122.648 120.200 0.006 0.000 2.044 687 E HA 0.167 4.517 4.350 -0.000 0.000 0.282 687 E C -2.315 174.288 176.600 0.005 0.000 1.031 687 E CA -2.037 54.372 56.400 0.015 0.000 0.824 687 E CB 1.181 30.896 29.700 0.024 0.000 1.076 687 E HN 0.230 nan 8.360 nan 0.000 0.395 688 P HA 0.010 nan 4.420 nan 0.000 0.276 688 P C -0.499 176.810 177.300 0.015 0.000 1.264 688 P CA -0.088 62.996 63.100 -0.027 0.000 0.769 688 P CB 0.726 32.439 31.700 0.022 0.000 0.840 689 V N 2.353 122.214 119.914 -0.089 0.000 3.141 689 V HA 0.689 4.809 4.120 -0.000 0.000 0.312 689 V C -1.595 174.400 176.094 -0.164 0.000 1.157 689 V CA -1.045 61.273 62.300 0.031 0.000 1.041 689 V CB 2.120 33.968 31.823 0.041 0.000 1.071 689 V HN 0.295 nan 8.190 nan 0.000 0.441 690 Y N 0.906 121.215 120.300 0.016 0.000 2.406 690 Y HA 0.686 5.236 4.550 -0.000 0.000 0.340 690 Y C -0.143 175.739 175.900 -0.031 0.000 0.975 690 Y CA -0.830 57.279 58.100 0.016 0.000 1.056 690 Y CB 1.983 40.474 38.460 0.052 0.000 1.210 690 Y HN 0.640 nan 8.280 nan 0.000 0.448 691 L N 4.536 125.793 121.223 0.057 0.000 2.360 691 L HA 0.237 4.577 4.340 -0.000 0.000 0.276 691 L C 0.127 177.032 176.870 0.058 0.000 1.121 691 L CA -0.148 54.661 54.840 -0.052 0.000 0.845 691 L CB 0.060 42.108 42.059 -0.019 0.000 1.143 691 L HN 0.682 nan 8.230 nan 0.000 0.452 692 H N 2.854 121.953 119.070 0.049 0.000 2.897 692 H HA 0.084 4.640 4.556 -0.000 0.000 0.347 692 H C -0.243 175.082 175.328 -0.004 0.000 1.068 692 H CA -0.443 55.618 56.048 0.022 0.000 1.426 692 H CB 0.453 30.221 29.762 0.010 0.000 1.410 692 H HN 0.454 nan 8.280 nan 0.000 0.597 693 N N 2.467 121.188 118.700 0.035 0.000 2.844 693 N HA 0.074 4.814 4.740 -0.000 0.000 0.268 693 N C 0.499 175.851 175.510 -0.263 0.000 1.574 693 N CA -0.083 52.872 53.050 -0.158 0.000 0.838 693 N CB 1.320 39.602 38.487 -0.341 0.000 1.177 693 N HN 0.339 nan 8.380 nan 0.000 0.495 694 V N 0.282 120.184 119.914 -0.021 0.000 2.407 694 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 694 V C 2.242 178.328 176.094 -0.012 0.000 1.055 694 V CA 1.509 63.802 62.300 -0.010 0.000 1.049 694 V CB -0.501 31.340 31.823 0.031 0.000 0.662 694 V HN 0.708 nan 8.190 nan 0.000 0.455 695 W N 1.127 122.424 121.300 -0.006 0.000 2.364 695 W HA -0.144 4.516 4.660 -0.000 0.000 0.281 695 W C 1.725 178.244 176.519 0.000 0.000 1.219 695 W CA 1.165 58.506 57.345 -0.007 0.000 1.220 695 W CB -0.988 28.465 29.460 -0.012 0.000 1.127 695 W HN 0.243 nan 8.180 nan 0.000 0.556 696 K N 0.583 120.534 120.400 -0.750 0.000 2.296 696 K HA -0.005 4.315 4.320 -0.000 0.000 0.200 696 K C 1.964 178.398 176.600 -0.276 0.000 1.048 696 K CA 0.916 56.810 56.287 -0.655 0.000 0.966 696 K CB -0.007 31.959 32.500 -0.890 0.000 0.754 696 K HN 0.117 nan 8.250 nan 0.000 0.466 697 R N -0.423 119.960 120.500 -0.195 0.000 2.446 697 R HA 0.234 4.574 4.340 -0.000 0.000 0.254 697 R C -0.142 176.132 176.300 -0.044 0.000 0.918 697 R CA -0.181 55.856 56.100 -0.106 0.000 1.069 697 R CB 1.281 31.520 30.300 -0.103 0.000 1.194 697 R HN -0.045 nan 8.270 nan 0.000 0.534 698 A N 1.452 124.262 122.820 -0.018 0.000 2.312 698 A HA 0.577 4.896 4.320 -0.000 0.000 0.326 698 A C -0.743 176.864 177.584 0.037 0.000 1.172 698 A CA -0.480 51.568 52.037 0.019 0.000 0.821 698 A CB 0.750 19.770 19.000 0.034 0.000 1.166 698 A HN 0.165 nan 8.150 nan 0.000 0.493 699 R N 1.831 122.357 120.500 0.043 0.000 2.494 699 R HA 0.611 4.951 4.340 -0.000 0.000 0.305 699 R C -1.868 174.468 176.300 0.061 0.000 0.959 699 R CA -0.353 55.777 56.100 0.050 0.000 0.864 699 R CB 1.577 31.902 30.300 0.042 0.000 1.159 699 R HN 0.473 nan 8.270 nan 0.000 0.446 700 V N 4.588 124.538 119.914 0.060 0.000 2.378 700 V HA 0.300 4.420 4.120 -0.000 0.000 0.288 700 V C -0.634 175.484 176.094 0.039 0.000 1.016 700 V CA -0.799 61.538 62.300 0.061 0.000 0.840 700 V CB 1.541 33.402 31.823 0.063 0.000 0.994 700 V HN 0.788 nan 8.190 nan 0.000 0.431 701 D N 4.749 125.167 120.400 0.030 0.000 2.163 701 D HA 0.549 5.189 4.640 -0.000 0.000 0.248 701 D C -0.526 175.728 176.300 -0.078 0.000 1.035 701 D CA -0.242 53.751 54.000 -0.013 0.000 0.872 701 D CB 2.838 43.636 40.800 -0.004 0.000 1.183 701 D HN 0.323 nan 8.370 nan 0.000 0.445 702 L N 2.834 123.970 121.223 -0.144 0.000 2.276 702 L HA 0.464 4.804 4.340 -0.000 0.000 0.286 702 L C -0.079 176.538 176.870 -0.420 0.000 1.024 702 L CA -0.463 54.189 54.840 -0.314 0.000 0.826 702 L CB 0.946 42.807 42.059 -0.329 0.000 1.211 702 L HN 0.153 nan 8.230 nan 0.000 0.422 703 I N 2.694 122.910 120.570 -0.590 0.000 2.404 703 I HA 0.467 4.637 4.170 -0.000 0.000 0.293 703 I C 0.613 176.373 176.117 -0.596 0.000 0.992 703 I CA -0.645 60.301 61.300 -0.589 0.000 1.149 703 I CB 2.006 39.586 38.000 -0.701 0.000 1.315 703 I HN 0.626 nan 8.210 nan 0.000 0.446 704 A N 4.964 127.598 122.820 -0.311 0.000 2.548 704 A HA 0.318 4.638 4.320 -0.000 0.000 0.247 704 A C 0.642 178.160 177.584 -0.111 0.000 1.067 704 A CA -0.061 51.862 52.037 -0.189 0.000 0.757 704 A CB -0.107 18.838 19.000 -0.090 0.000 0.996 704 A HN 0.824 nan 8.150 nan 0.000 0.504 705 S N 0.000 115.635 115.700 -0.108 0.000 2.498 705 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 705 S CA 0.000 58.218 58.200 0.029 0.000 1.107 705 S CB 0.000 62.912 63.200 -0.481 0.000 0.593 705 S HN 0.000 nan 8.310 nan 0.000 0.517