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 1i1c_1_A DATA FIRST_RESID 239 DATA SEQUENCE SVFIFPPKTK DVLGGGLTPK VTcVVVDISQ NDPEVRFSWF IDDVEVHTAQ DATA SEQUENCE THAPEKQSNS TLRSVSELPI VERDWLNGKT FKcKVNSGAF PAPIEKSISK DATA SEQUENCE PEGTPRGPQV YTMAPPKEEM TQSQVSITcM VKGFYPPDIY TEWKMNGQPQ DATA SEQUENCE ENYKNTPPTM DTDGSYFLYS KLNVKKETWQ QGNTFTcSVL HEGLENEHTE DATA SEQUENCE KSLSH 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 239 S HA 0.000 nan 4.470 nan 0.000 0.327 239 S C 0.000 174.327 174.600 -0.456 0.000 1.055 239 S CA 0.000 58.011 58.200 -0.315 0.000 1.107 239 S CB 0.000 63.093 63.200 -0.178 0.000 0.593 240 V N 4.408 123.929 119.914 -0.654 0.000 3.001 240 V HA 0.815 4.920 4.120 -0.024 0.000 0.314 240 V C -1.319 174.241 176.094 -0.889 0.000 1.099 240 V CA -0.679 61.284 62.300 -0.561 0.000 0.989 240 V CB 1.800 33.424 31.823 -0.331 0.000 1.040 240 V HN 0.791 nan 8.190 nan 0.000 0.434 241 F N 2.209 122.146 119.950 -0.022 0.000 2.581 241 F HA 0.651 5.164 4.527 -0.023 0.000 0.311 241 F C -0.403 175.245 175.800 -0.254 0.000 1.113 241 F CA -0.490 57.413 58.000 -0.163 0.000 0.935 241 F CB 1.863 40.794 39.000 -0.115 0.000 1.232 241 F HN 0.331 nan 8.300 nan 0.000 0.445 242 I N 3.007 123.426 120.570 -0.251 0.000 2.493 242 I HA 0.646 4.801 4.170 -0.024 0.000 0.298 242 I C -1.639 174.183 176.117 -0.493 0.000 0.998 242 I CA -0.622 60.575 61.300 -0.171 0.000 1.137 242 I CB 1.279 39.284 38.000 0.008 0.000 1.310 242 I HN 0.455 nan 8.210 nan 0.000 0.445 243 F N 7.085 127.122 119.950 0.145 0.000 2.551 243 F HA 0.580 5.092 4.527 -0.025 0.000 0.316 243 F C -2.170 173.633 175.800 0.005 0.000 1.089 243 F CA -2.042 56.002 58.000 0.073 0.000 0.915 243 F CB 1.566 40.584 39.000 0.031 0.000 1.186 243 F HN 0.270 nan 8.300 nan 0.000 0.456 244 P HA 0.245 nan 4.420 nan 0.000 0.274 244 P C -2.743 174.343 177.300 -0.357 0.000 1.246 244 P CA -1.347 61.657 63.100 -0.160 0.000 0.795 244 P CB 0.331 32.025 31.700 -0.010 0.000 1.006 245 P HA 0.237 nan 4.420 nan 0.000 0.272 245 P C -0.435 176.605 177.300 -0.435 0.000 1.240 245 P CA -0.059 62.668 63.100 -0.622 0.000 0.791 245 P CB 0.252 31.416 31.700 -0.894 0.000 0.978 246 K N 0.389 120.602 120.400 -0.312 0.000 2.249 246 K HA 0.209 4.515 4.320 -0.024 0.000 0.280 246 K C 1.276 177.741 176.600 -0.225 0.000 1.033 246 K CA 0.307 56.462 56.287 -0.219 0.000 0.946 246 K CB -0.413 31.977 32.500 -0.183 0.000 1.005 246 K HN 0.340 nan 8.250 nan 0.000 0.469 247 T N 2.062 116.526 114.554 -0.151 0.000 2.699 247 T HA -0.202 4.134 4.350 -0.024 0.000 0.268 247 T C 1.600 176.206 174.700 -0.156 0.000 1.036 247 T CA 1.466 63.498 62.100 -0.112 0.000 1.147 247 T CB -0.051 68.816 68.868 -0.002 0.000 0.862 247 T HN 0.553 nan 8.240 nan 0.000 0.446 248 K N 0.743 120.988 120.400 -0.259 0.000 2.032 248 K HA -0.187 4.118 4.320 -0.024 0.000 0.209 248 K C 1.836 178.279 176.600 -0.262 0.000 1.048 248 K CA 1.852 57.886 56.287 -0.422 0.000 0.927 248 K CB -0.123 31.996 32.500 -0.636 0.000 0.712 248 K HN 0.273 nan 8.250 nan 0.000 0.441 249 D N 0.207 120.469 120.400 -0.229 0.000 2.117 249 D HA -0.127 4.498 4.640 -0.024 0.000 0.198 249 D C 2.044 178.244 176.300 -0.166 0.000 0.982 249 D CA 1.044 54.930 54.000 -0.190 0.000 0.828 249 D CB -0.224 40.456 40.800 -0.200 0.000 0.967 249 D HN 0.070 nan 8.370 nan 0.000 0.464 250 V N 1.198 120.998 119.914 -0.190 0.000 2.407 250 V HA -0.168 3.938 4.120 -0.024 0.000 0.248 250 V C 1.919 177.966 176.094 -0.077 0.000 1.055 250 V CA 1.067 63.276 62.300 -0.152 0.000 1.049 250 V CB -0.346 31.361 31.823 -0.194 0.000 0.662 250 V HN 0.187 nan 8.190 nan 0.000 0.455 251 L N 0.825 122.003 121.223 -0.076 0.000 3.035 251 L HA 0.383 4.709 4.340 -0.024 0.000 0.232 251 L C 1.694 178.555 176.870 -0.016 0.000 1.341 251 L CA 0.438 55.258 54.840 -0.033 0.000 1.177 251 L CB -0.662 41.388 42.059 -0.015 0.000 1.555 251 L HN 0.467 nan 8.230 nan 0.000 0.473 252 G N 0.405 109.182 108.800 -0.038 0.000 2.262 252 G HA2 -0.395 3.550 3.960 -0.024 0.000 0.269 252 G HA3 -0.395 3.550 3.960 -0.024 0.000 0.269 252 G C 1.121 175.994 174.900 -0.045 0.000 0.984 252 G CA 0.660 45.742 45.100 -0.030 0.000 0.649 252 G HN 0.625 nan 8.290 nan 0.000 0.548 253 G N -0.231 108.526 108.800 -0.072 0.000 2.653 253 G HA2 0.459 4.405 3.960 -0.024 0.000 0.212 253 G HA3 0.459 4.405 3.960 -0.024 0.000 0.212 253 G C 0.959 175.765 174.900 -0.157 0.000 1.138 253 G CA 1.619 46.645 45.100 -0.123 0.000 0.782 253 G HN 1.736 nan 8.290 nan 0.000 0.535 254 G N -1.124 107.594 108.800 -0.136 0.000 2.562 254 G HA2 0.370 4.315 3.960 -0.024 0.000 0.190 254 G HA3 0.370 4.315 3.960 -0.024 0.000 0.190 254 G C -0.014 174.821 174.900 -0.109 0.000 1.196 254 G CA -0.614 44.408 45.100 -0.130 0.000 0.986 254 G HN 0.159 nan 8.290 nan 0.000 0.512 255 L N 0.357 121.512 121.223 -0.113 0.000 2.236 255 L HA 0.217 4.543 4.340 -0.024 0.000 0.215 255 L C 0.921 177.727 176.870 -0.107 0.000 1.175 255 L CA 0.334 55.113 54.840 -0.101 0.000 0.825 255 L CB -0.341 41.655 42.059 -0.104 0.000 1.129 255 L HN 0.391 nan 8.230 nan 0.000 0.612 256 T N 1.612 116.103 114.554 -0.105 0.000 2.806 256 T HA 0.276 4.611 4.350 -0.024 0.000 0.290 256 T C -2.231 172.381 174.700 -0.147 0.000 0.966 256 T CA -0.948 61.085 62.100 -0.111 0.000 1.060 256 T CB 1.026 69.835 68.868 -0.098 0.000 0.927 256 T HN 0.384 nan 8.240 nan 0.000 0.485 257 P HA 0.261 nan 4.420 nan 0.000 0.269 257 P C -0.884 176.257 177.300 -0.264 0.000 1.209 257 P CA -0.358 62.600 63.100 -0.238 0.000 0.776 257 P CB 0.791 32.338 31.700 -0.256 0.000 0.876 258 K N 0.848 121.059 120.400 -0.316 0.000 2.525 258 K HA 0.415 4.720 4.320 -0.024 0.000 0.254 258 K C -1.175 175.210 176.600 -0.359 0.000 0.934 258 K CA -0.985 55.105 56.287 -0.327 0.000 0.802 258 K CB 2.347 34.694 32.500 -0.255 0.000 1.295 258 K HN 0.090 nan 8.250 nan 0.000 0.433 259 V N 2.318 121.998 119.914 -0.390 0.000 2.432 259 V HA 0.270 4.375 4.120 -0.024 0.000 0.275 259 V C -0.167 175.872 176.094 -0.092 0.000 1.043 259 V CA -0.233 61.926 62.300 -0.235 0.000 0.925 259 V CB 1.367 33.096 31.823 -0.155 0.000 0.985 259 V HN 0.747 nan 8.190 nan 0.000 0.466 260 T N 4.097 118.717 114.554 0.110 0.000 2.824 260 T HA 0.364 4.699 4.350 -0.024 0.000 0.280 260 T C -0.558 174.408 174.700 0.445 0.000 0.995 260 T CA -0.258 61.967 62.100 0.209 0.000 1.009 260 T CB 1.223 70.164 68.868 0.123 0.000 0.955 260 T HN 0.709 nan 8.240 nan 0.000 0.452 261 c N 4.043 122.907 118.600 0.440 0.000 2.340 261 c HA 0.711 5.266 4.570 -0.024 0.000 0.323 261 c C -0.329 173.935 174.090 0.291 0.000 1.260 261 c CA -0.444 56.092 56.329 0.346 0.000 1.464 261 c CB -0.354 42.265 42.510 0.181 0.000 2.156 261 c HN 0.721 nan 8.230 nan 0.000 0.476 262 V N 6.343 126.484 119.914 0.378 0.000 2.417 262 V HA 0.494 4.599 4.120 -0.024 0.000 0.291 262 V C -0.247 176.030 176.094 0.305 0.000 1.024 262 V CA -0.471 62.047 62.300 0.364 0.000 0.861 262 V CB 1.679 33.783 31.823 0.469 0.000 0.985 262 V HN 0.615 nan 8.190 nan 0.000 0.436 263 V N 6.087 126.158 119.914 0.262 0.000 2.334 263 V HA 0.519 4.624 4.120 -0.024 0.000 0.281 263 V C 0.059 176.217 176.094 0.107 0.000 1.016 263 V CA -0.421 61.947 62.300 0.114 0.000 0.832 263 V CB 1.597 33.447 31.823 0.045 0.000 0.999 263 V HN 0.761 nan 8.190 nan 0.000 0.439 264 V N 1.023 120.989 119.914 0.086 0.000 3.096 264 V HA 0.704 4.810 4.120 -0.024 0.000 0.319 264 V C 0.014 176.140 176.094 0.054 0.000 1.103 264 V CA -0.925 61.443 62.300 0.112 0.000 1.016 264 V CB 1.694 33.644 31.823 0.212 0.000 1.090 264 V HN 0.817 nan 8.190 nan 0.000 0.449 265 D N 0.489 120.933 120.400 0.073 0.000 2.828 265 D HA -0.150 4.476 4.640 -0.024 0.000 0.241 265 D C -0.432 175.900 176.300 0.054 0.000 1.142 265 D CA 0.945 54.985 54.000 0.066 0.000 0.755 265 D CB -0.703 40.142 40.800 0.074 0.000 1.014 265 D HN 0.658 nan 8.370 nan 0.000 0.420 266 I N 1.039 121.639 120.570 0.049 0.000 2.336 266 I HA 0.059 4.214 4.170 -0.024 0.000 0.292 266 I C 1.023 177.174 176.117 0.058 0.000 0.991 266 I CA -0.672 60.654 61.300 0.043 0.000 1.227 266 I CB 1.498 39.515 38.000 0.028 0.000 1.366 266 I HN 0.063 nan 8.210 nan 0.000 0.466 267 S N 5.191 120.934 115.700 0.072 0.000 2.555 267 S HA -0.073 4.383 4.470 -0.024 0.000 0.293 267 S C 0.896 175.524 174.600 0.046 0.000 1.248 267 S CA -0.255 57.982 58.200 0.061 0.000 1.096 267 S CB 0.809 64.048 63.200 0.065 0.000 0.881 267 S HN 0.799 nan 8.310 nan 0.000 0.498 268 Q N 2.712 122.537 119.800 0.041 0.000 2.449 268 Q HA -0.218 4.107 4.340 -0.024 0.000 0.214 268 Q C 1.258 177.276 176.000 0.032 0.000 0.986 268 Q CA 1.446 57.270 55.803 0.036 0.000 0.893 268 Q CB -0.090 28.667 28.738 0.032 0.000 0.940 268 Q HN 0.815 nan 8.270 nan 0.000 0.477 269 N N 0.156 118.875 118.700 0.031 0.000 2.220 269 N HA -0.083 4.642 4.740 -0.024 0.000 0.182 269 N C 0.146 175.672 175.510 0.028 0.000 1.023 269 N CA 0.855 53.921 53.050 0.026 0.000 0.856 269 N CB 0.237 38.737 38.487 0.023 0.000 0.997 269 N HN 0.151 nan 8.380 nan 0.000 0.429 270 D N 1.026 121.446 120.400 0.033 0.000 2.517 270 D HA 0.167 4.793 4.640 -0.024 0.000 0.301 270 D C -2.154 174.165 176.300 0.031 0.000 1.202 270 D CA -1.616 52.403 54.000 0.032 0.000 0.910 270 D CB 0.925 41.747 40.800 0.036 0.000 1.021 270 D HN 0.113 nan 8.370 nan 0.000 0.499 271 P HA 0.080 nan 4.420 nan 0.000 0.255 271 P C 0.187 177.503 177.300 0.026 0.000 1.427 271 P CA 0.031 63.149 63.100 0.030 0.000 0.863 271 P CB -0.077 31.647 31.700 0.039 0.000 1.444 272 E N 0.935 121.146 120.200 0.018 0.000 2.122 272 E HA 0.212 4.547 4.350 -0.024 0.000 0.288 272 E C -0.485 176.106 176.600 -0.014 0.000 1.260 272 E CA -0.390 56.020 56.400 0.015 0.000 1.344 272 E CB 0.008 29.719 29.700 0.017 0.000 1.337 272 E HN -0.043 nan 8.360 nan 0.000 0.484 273 V N 3.179 123.071 119.914 -0.037 0.000 2.649 273 V HA 0.322 4.427 4.120 -0.024 0.000 0.292 273 V C 0.454 176.454 176.094 -0.158 0.000 1.055 273 V CA -0.411 61.800 62.300 -0.147 0.000 1.023 273 V CB 1.259 32.948 31.823 -0.225 0.000 0.992 273 V HN 0.418 nan 8.190 nan 0.000 0.480 274 R N 2.871 123.222 120.500 -0.249 0.000 2.599 274 R HA 0.562 4.888 4.340 -0.024 0.000 0.295 274 R C -1.359 174.765 176.300 -0.294 0.000 0.963 274 R CA -0.494 55.521 56.100 -0.142 0.000 0.883 274 R CB 1.836 32.111 30.300 -0.041 0.000 1.171 274 R HN 0.531 nan 8.270 nan 0.000 0.450 275 F N 0.034 119.987 119.950 0.004 0.000 2.450 275 F HA 0.418 4.931 4.527 -0.024 0.000 0.332 275 F C 0.452 176.227 175.800 -0.041 0.000 1.093 275 F CA -0.320 57.645 58.000 -0.057 0.000 1.003 275 F CB 2.056 41.074 39.000 0.030 0.000 1.151 275 F HN 0.197 nan 8.300 nan 0.000 0.474 276 S N 2.121 117.829 115.700 0.013 0.000 2.707 276 S HA 0.397 4.853 4.470 -0.024 0.000 0.303 276 S C -1.625 172.862 174.600 -0.188 0.000 1.132 276 S CA -0.699 57.480 58.200 -0.035 0.000 1.046 276 S CB 0.569 63.814 63.200 0.075 0.000 1.004 276 S HN 0.493 nan 8.310 nan 0.000 0.483 277 W N 2.803 123.954 121.300 -0.248 0.000 2.551 277 W HA 0.739 5.385 4.660 -0.025 0.000 0.330 277 W C -0.813 175.416 176.519 -0.485 0.000 1.063 277 W CA -0.585 56.669 57.345 -0.151 0.000 1.222 277 W CB 0.813 30.246 29.460 -0.044 0.000 1.349 277 W HN 0.465 nan 8.180 nan 0.000 0.536 278 F N 2.647 122.753 119.950 0.261 0.000 2.599 278 F HA 0.599 5.111 4.527 -0.025 0.000 0.311 278 F C -0.275 175.573 175.800 0.081 0.000 1.076 278 F CA -1.345 56.723 58.000 0.114 0.000 0.937 278 F CB 1.295 40.318 39.000 0.038 0.000 1.282 278 F HN -0.042 nan 8.300 nan 0.000 0.460 279 I N 2.458 123.116 120.570 0.148 0.000 2.437 279 I HA 0.258 4.413 4.170 -0.024 0.000 0.279 279 I C -0.945 175.128 176.117 -0.074 0.000 1.028 279 I CA -0.465 60.770 61.300 -0.108 0.000 1.142 279 I CB 1.024 38.932 38.000 -0.153 0.000 1.266 279 I HN 0.590 nan 8.210 nan 0.000 0.461 280 D N 4.348 124.691 120.400 -0.096 0.000 2.746 280 D HA -0.185 4.440 4.640 -0.024 0.000 0.236 280 D C -0.040 176.255 176.300 -0.009 0.000 1.129 280 D CA 1.071 55.031 54.000 -0.067 0.000 0.691 280 D CB -0.733 40.016 40.800 -0.086 0.000 1.077 280 D HN 0.765 nan 8.370 nan 0.000 0.432 281 D N -2.560 117.860 120.400 0.034 0.000 3.041 281 D HA -0.180 4.445 4.640 -0.024 0.000 0.220 281 D C -0.153 176.277 176.300 0.217 0.000 1.157 281 D CA 0.907 54.921 54.000 0.022 0.000 0.876 281 D CB -1.184 39.566 40.800 -0.083 0.000 1.107 281 D HN 0.340 nan 8.370 nan 0.000 0.422 282 V N 0.994 121.073 119.914 0.275 0.000 2.350 282 V HA 0.191 4.296 4.120 -0.024 0.000 0.285 282 V C 0.706 176.904 176.094 0.174 0.000 1.014 282 V CA -0.806 61.624 62.300 0.217 0.000 0.831 282 V CB 1.818 33.689 31.823 0.081 0.000 1.000 282 V HN 0.052 nan 8.190 nan 0.000 0.433 283 E N 3.498 123.733 120.200 0.058 0.000 2.437 283 E HA 0.318 4.653 4.350 -0.024 0.000 0.263 283 E C -0.443 175.890 176.600 -0.445 0.000 1.030 283 E CA -0.141 55.917 56.400 -0.571 0.000 0.934 283 E CB 1.133 30.450 29.700 -0.638 0.000 0.943 283 E HN 0.649 nan 8.360 nan 0.000 0.444 284 V N 1.642 121.240 119.914 -0.526 0.000 3.074 284 V HA 0.409 4.515 4.120 -0.024 0.000 0.314 284 V C -0.146 175.582 176.094 -0.610 0.000 1.117 284 V CA -0.722 61.312 62.300 -0.443 0.000 1.014 284 V CB 1.956 33.687 31.823 -0.153 0.000 1.057 284 V HN 0.824 nan 8.190 nan 0.000 0.438 285 H N 0.474 119.533 119.070 -0.019 0.000 2.767 285 H HA 0.180 4.721 4.556 -0.024 0.000 0.260 285 H C 1.379 176.696 175.328 -0.019 0.000 1.172 285 H CA 0.748 56.793 56.048 -0.005 0.000 1.048 285 H CB 0.585 30.345 29.762 -0.003 0.000 1.697 285 H HN 0.931 nan 8.280 nan 0.000 0.606 286 T N -1.860 112.697 114.554 0.006 0.000 3.129 286 T HA 0.367 4.702 4.350 -0.024 0.000 0.251 286 T C 1.168 175.803 174.700 -0.108 0.000 1.117 286 T CA 0.061 62.140 62.100 -0.035 0.000 1.034 286 T CB 0.027 68.864 68.868 -0.052 0.000 0.968 286 T HN 0.282 nan 8.240 nan 0.000 0.526 287 A N 1.354 124.083 122.820 -0.151 0.000 2.386 287 A HA 0.507 4.813 4.320 -0.024 0.000 0.246 287 A C 0.084 177.593 177.584 -0.124 0.000 1.089 287 A CA -0.494 51.375 52.037 -0.279 0.000 0.790 287 A CB 0.244 19.014 19.000 -0.383 0.000 1.042 287 A HN 0.606 nan 8.150 nan 0.000 0.497 288 Q N 0.430 120.136 119.800 -0.157 0.000 2.303 288 Q HA 0.386 4.711 4.340 -0.024 0.000 0.267 288 Q C -1.212 174.733 176.000 -0.091 0.000 1.011 288 Q CA -0.334 55.438 55.803 -0.050 0.000 0.740 288 Q CB 2.014 30.747 28.738 -0.008 0.000 1.250 288 Q HN 0.705 nan 8.270 nan 0.000 0.458 289 T N 1.717 116.265 114.554 -0.011 0.000 2.875 289 T HA 0.354 4.690 4.350 -0.024 0.000 0.284 289 T C -0.428 174.351 174.700 0.131 0.000 0.995 289 T CA -0.486 61.571 62.100 -0.072 0.000 1.060 289 T CB 0.586 69.498 68.868 0.073 0.000 0.967 289 T HN 0.405 nan 8.240 nan 0.000 0.476 290 H N 0.115 119.186 119.070 0.001 0.000 2.502 290 H HA 0.616 5.157 4.556 -0.025 0.000 0.338 290 H C 0.453 175.821 175.328 0.066 0.000 1.155 290 H CA -1.378 54.684 56.048 0.023 0.000 1.237 290 H CB 1.041 30.805 29.762 0.003 0.000 1.534 290 H HN 0.790 nan 8.280 nan 0.000 0.523 291 A N 3.140 126.071 122.820 0.184 0.000 2.492 291 A HA 0.145 4.451 4.320 -0.024 0.000 0.236 291 A C -1.978 175.686 177.584 0.133 0.000 1.078 291 A CA -0.964 51.151 52.037 0.131 0.000 0.773 291 A CB -0.405 18.646 19.000 0.084 0.000 1.023 291 A HN 0.531 nan 8.150 nan 0.000 0.504 292 P HA 0.351 nan 4.420 nan 0.000 0.277 292 P C -0.823 176.525 177.300 0.081 0.000 1.240 292 P CA -0.136 63.028 63.100 0.105 0.000 0.798 292 P CB 0.965 32.721 31.700 0.093 0.000 0.979 293 E N 0.581 120.827 120.200 0.077 0.000 2.288 293 E HA 0.340 4.675 4.350 -0.024 0.000 0.268 293 E C -0.541 176.091 176.600 0.053 0.000 0.885 293 E CA -0.979 55.456 56.400 0.059 0.000 0.767 293 E CB 2.192 31.925 29.700 0.056 0.000 1.220 293 E HN 0.284 nan 8.360 nan 0.000 0.427 294 K N 2.042 122.467 120.400 0.043 0.000 2.270 294 K HA 0.187 4.492 4.320 -0.024 0.000 0.276 294 K C -0.134 176.489 176.600 0.038 0.000 1.023 294 K CA -0.374 55.936 56.287 0.039 0.000 0.955 294 K CB 0.716 33.235 32.500 0.032 0.000 0.975 294 K HN 0.319 nan 8.250 nan 0.000 0.471 295 Q N 0.166 119.990 119.800 0.039 0.000 2.378 295 Q HA 0.138 4.464 4.340 -0.024 0.000 0.276 295 Q C 1.225 177.245 176.000 0.032 0.000 1.083 295 Q CA -0.316 55.510 55.803 0.037 0.000 0.856 295 Q CB 1.571 30.337 28.738 0.046 0.000 1.383 295 Q HN 0.803 nan 8.270 nan 0.000 0.458 296 S N 1.079 116.796 115.700 0.028 0.000 2.368 296 S HA -0.246 4.210 4.470 -0.024 0.000 0.226 296 S C 0.950 175.566 174.600 0.027 0.000 1.044 296 S CA 2.009 60.224 58.200 0.025 0.000 1.062 296 S CB -0.646 62.567 63.200 0.022 0.000 0.931 296 S HN 0.759 nan 8.310 nan 0.000 0.440 297 N N 1.315 120.034 118.700 0.031 0.000 2.530 297 N HA 0.152 4.877 4.740 -0.024 0.000 0.216 297 N C 0.119 175.649 175.510 0.034 0.000 1.315 297 N CA 0.616 53.685 53.050 0.033 0.000 0.858 297 N CB -0.849 37.660 38.487 0.038 0.000 1.138 297 N HN 0.352 nan 8.380 nan 0.000 0.473 298 S N -2.538 113.180 115.700 0.031 0.000 3.225 298 S HA -0.244 4.211 4.470 -0.024 0.000 0.308 298 S C 0.571 175.192 174.600 0.036 0.000 1.270 298 S CA 1.454 59.673 58.200 0.031 0.000 1.011 298 S CB -2.472 60.745 63.200 0.027 0.000 1.138 298 S HN 0.923 nan 8.310 nan 0.000 0.661 299 T N -0.765 113.815 114.554 0.042 0.000 2.897 299 T HA 0.791 5.126 4.350 -0.024 0.000 0.278 299 T C 0.196 174.927 174.700 0.051 0.000 0.981 299 T CA -1.059 61.070 62.100 0.049 0.000 0.973 299 T CB 1.129 70.031 68.868 0.056 0.000 1.092 299 T HN 0.243 nan 8.240 nan 0.000 0.543 300 L N -0.045 121.211 121.223 0.055 0.000 2.304 300 L HA 0.751 5.076 4.340 -0.024 0.000 0.268 300 L C 0.174 177.088 176.870 0.072 0.000 1.010 300 L CA -1.384 53.492 54.840 0.060 0.000 0.813 300 L CB 1.855 43.948 42.059 0.056 0.000 1.315 300 L HN 0.742 nan 8.230 nan 0.000 0.445 301 R N 0.155 120.706 120.500 0.085 0.000 2.548 301 R HA 0.538 4.863 4.340 -0.024 0.000 0.280 301 R C -1.774 174.604 176.300 0.130 0.000 1.061 301 R CA -0.215 55.950 56.100 0.108 0.000 0.915 301 R CB 2.152 32.515 30.300 0.105 0.000 1.210 301 R HN 0.693 nan 8.270 nan 0.000 0.442 302 S N 2.237 118.040 115.700 0.173 0.000 2.513 302 S HA 0.580 5.036 4.470 -0.024 0.000 0.299 302 S C -1.182 173.558 174.600 0.233 0.000 1.087 302 S CA -0.629 57.709 58.200 0.230 0.000 1.012 302 S CB 2.101 65.493 63.200 0.321 0.000 1.044 302 S HN 0.329 nan 8.310 nan 0.000 0.485 303 V N 2.172 122.137 119.914 0.086 0.000 2.540 303 V HA 0.709 4.814 4.120 -0.024 0.000 0.302 303 V C -0.175 175.627 176.094 -0.486 0.000 1.035 303 V CA -0.533 61.704 62.300 -0.105 0.000 0.873 303 V CB 1.913 33.699 31.823 -0.063 0.000 0.992 303 V HN 0.784 nan 8.190 nan 0.000 0.428 304 S N 3.265 118.618 115.700 -0.578 0.000 2.521 304 S HA 0.626 5.081 4.470 -0.024 0.000 0.295 304 S C -0.970 173.456 174.600 -0.290 0.000 1.098 304 S CA -0.621 57.191 58.200 -0.647 0.000 0.999 304 S CB 1.369 63.862 63.200 -1.178 0.000 1.034 304 S HN 0.811 nan 8.310 nan 0.000 0.483 305 E N 2.619 122.577 120.200 -0.403 0.000 2.185 305 E HA 0.325 4.660 4.350 -0.024 0.000 0.261 305 E C -1.408 174.814 176.600 -0.629 0.000 0.879 305 E CA -0.717 55.435 56.400 -0.414 0.000 0.756 305 E CB 1.841 31.378 29.700 -0.272 0.000 1.152 305 E HN 0.352 nan 8.360 nan 0.000 0.416 306 L N 6.094 126.732 121.223 -0.976 0.000 2.268 306 L HA 0.317 4.643 4.340 -0.024 0.000 0.289 306 L C -2.411 174.149 176.870 -0.516 0.000 1.064 306 L CA -2.096 52.154 54.840 -0.983 0.000 0.824 306 L CB 0.429 41.610 42.059 -1.462 0.000 1.202 306 L HN 0.276 nan 8.230 nan 0.000 0.433 307 P HA 0.170 nan 4.420 nan 0.000 0.271 307 P C -0.640 176.557 177.300 -0.170 0.000 1.220 307 P CA 0.051 63.014 63.100 -0.229 0.000 0.768 307 P CB 0.851 32.452 31.700 -0.165 0.000 0.848 308 I N 0.293 120.771 120.570 -0.153 0.000 3.294 308 I HA 0.635 4.790 4.170 -0.024 0.000 0.311 308 I C -0.892 175.217 176.117 -0.014 0.000 1.111 308 I CA -1.610 59.661 61.300 -0.048 0.000 0.976 308 I CB 2.102 40.043 38.000 -0.097 0.000 1.260 308 I HN -0.058 nan 8.210 nan 0.000 0.474 309 V N 2.276 122.235 119.914 0.074 0.000 2.427 309 V HA 0.195 4.300 4.120 -0.024 0.000 0.286 309 V C 0.781 176.933 176.094 0.098 0.000 1.034 309 V CA -0.133 62.205 62.300 0.065 0.000 0.893 309 V CB 1.039 32.909 31.823 0.078 0.000 0.982 309 V HN 0.871 nan 8.190 nan 0.000 0.452 310 E N 3.060 123.292 120.200 0.054 0.000 2.187 310 E HA -0.217 4.118 4.350 -0.024 0.000 0.199 310 E C 2.028 178.712 176.600 0.140 0.000 1.004 310 E CA 1.365 57.809 56.400 0.074 0.000 0.813 310 E CB -0.086 29.630 29.700 0.027 0.000 0.736 310 E HN 0.473 nan 8.360 nan 0.000 0.468 311 R N 0.763 121.331 120.500 0.113 0.000 2.066 311 R HA -0.085 4.241 4.340 -0.024 0.000 0.232 311 R C 1.628 178.016 176.300 0.148 0.000 1.131 311 R CA 1.239 57.403 56.100 0.107 0.000 0.955 311 R CB -0.579 29.762 30.300 0.068 0.000 0.851 311 R HN 0.297 nan 8.270 nan 0.000 0.432 312 D N -0.065 120.454 120.400 0.198 0.000 2.182 312 D HA -0.228 4.398 4.640 -0.024 0.000 0.201 312 D C 1.625 178.143 176.300 0.364 0.000 0.986 312 D CA 0.767 54.917 54.000 0.251 0.000 0.847 312 D CB -0.230 40.784 40.800 0.356 0.000 0.942 312 D HN 0.369 nan 8.370 nan 0.000 0.467 313 W N 1.344 122.786 121.300 0.236 0.000 2.444 313 W HA -0.029 4.616 4.660 -0.025 0.000 0.308 313 W C 1.913 178.500 176.519 0.112 0.000 1.183 313 W CA 0.361 57.831 57.345 0.209 0.000 1.340 313 W CB -0.360 29.122 29.460 0.037 0.000 1.138 313 W HN -0.076 nan 8.180 nan 0.000 0.510 314 L N 1.324 122.664 121.223 0.195 0.000 2.131 314 L HA -0.250 4.076 4.340 -0.024 0.000 0.210 314 L C 1.734 178.591 176.870 -0.022 0.000 1.092 314 L CA 1.163 56.042 54.840 0.065 0.000 0.759 314 L CB -0.995 41.122 42.059 0.097 0.000 0.903 314 L HN -0.045 nan 8.230 nan 0.000 0.435 315 N N 0.335 119.037 118.700 0.004 0.000 2.521 315 N HA -0.006 4.719 4.740 -0.024 0.000 0.188 315 N C 1.319 176.792 175.510 -0.062 0.000 1.146 315 N CA 0.984 54.024 53.050 -0.017 0.000 0.893 315 N CB 0.471 38.962 38.487 0.007 0.000 0.975 315 N HN 0.432 nan 8.380 nan 0.000 0.451 316 G N 0.861 109.581 108.800 -0.134 0.000 2.143 316 G HA2 -0.305 3.641 3.960 -0.024 0.000 0.248 316 G HA3 -0.305 3.641 3.960 -0.024 0.000 0.248 316 G C 0.043 174.854 174.900 -0.148 0.000 0.991 316 G CA -0.023 44.971 45.100 -0.176 0.000 0.689 316 G HN 0.316 nan 8.290 nan 0.000 0.522 317 K N 0.467 120.794 120.400 -0.121 0.000 2.319 317 K HA 0.413 4.719 4.320 -0.024 0.000 0.265 317 K C 0.298 176.747 176.600 -0.252 0.000 1.000 317 K CA 0.339 56.510 56.287 -0.193 0.000 0.943 317 K CB 0.487 32.833 32.500 -0.257 0.000 0.950 317 K HN 0.116 nan 8.250 nan 0.000 0.485 318 T N 2.790 117.187 114.554 -0.262 0.000 2.767 318 T HA 0.327 4.662 4.350 -0.024 0.000 0.288 318 T C -0.566 173.992 174.700 -0.237 0.000 0.963 318 T CA -0.438 61.577 62.100 -0.142 0.000 1.019 318 T CB 0.069 68.899 68.868 -0.062 0.000 0.923 318 T HN 0.186 nan 8.240 nan 0.000 0.468 319 F N 2.805 122.856 119.950 0.168 0.000 2.404 319 F HA 0.479 4.991 4.527 -0.024 0.000 0.354 319 F C 0.678 176.634 175.800 0.261 0.000 1.122 319 F CA -0.848 57.315 58.000 0.272 0.000 1.080 319 F CB 1.180 40.399 39.000 0.364 0.000 1.131 319 F HN 0.245 nan 8.300 nan 0.000 0.471 320 K N 3.657 124.292 120.400 0.392 0.000 2.376 320 K HA 0.579 4.885 4.320 -0.024 0.000 0.257 320 K C -1.444 175.295 176.600 0.231 0.000 0.939 320 K CA -0.622 55.815 56.287 0.249 0.000 0.809 320 K CB 1.414 33.990 32.500 0.128 0.000 1.121 320 K HN 0.843 nan 8.250 nan 0.000 0.425 321 c N 5.000 123.550 118.600 -0.083 0.000 2.301 321 c HA 0.529 5.084 4.570 -0.024 0.000 0.323 321 c C -0.704 173.228 174.090 -0.264 0.000 1.265 321 c CA -0.790 55.208 56.329 -0.552 0.000 1.503 321 c CB -0.040 41.705 42.510 -1.275 0.000 2.195 321 c HN 0.947 nan 8.230 nan 0.000 0.477 322 K N 4.773 125.098 120.400 -0.125 0.000 2.293 322 K HA 0.621 4.926 4.320 -0.024 0.000 0.267 322 K C -1.216 175.300 176.600 -0.140 0.000 1.010 322 K CA -0.416 55.831 56.287 -0.065 0.000 0.875 322 K CB 1.565 34.125 32.500 0.100 0.000 1.106 322 K HN 0.727 nan 8.250 nan 0.000 0.450 323 V N 4.970 124.748 119.914 -0.226 0.000 2.378 323 V HA 0.353 4.459 4.120 -0.024 0.000 0.288 323 V C -1.431 174.492 176.094 -0.285 0.000 1.016 323 V CA -0.750 61.335 62.300 -0.359 0.000 0.840 323 V CB 1.338 32.816 31.823 -0.576 0.000 0.994 323 V HN 0.817 nan 8.190 nan 0.000 0.431 324 N N 4.478 123.045 118.700 -0.221 0.000 2.485 324 N HA 0.335 5.060 4.740 -0.024 0.000 0.243 324 N C 1.025 176.451 175.510 -0.141 0.000 0.987 324 N CA 0.243 53.213 53.050 -0.134 0.000 0.940 324 N CB 1.698 40.149 38.487 -0.060 0.000 1.122 324 N HN 0.637 nan 8.380 nan 0.000 0.509 325 S N 2.225 117.842 115.700 -0.137 0.000 2.402 325 S HA -0.061 4.394 4.470 -0.024 0.000 0.233 325 S C 1.571 176.166 174.600 -0.009 0.000 1.030 325 S CA 1.271 59.415 58.200 -0.092 0.000 1.003 325 S CB -0.493 62.700 63.200 -0.012 0.000 0.813 325 S HN 0.908 nan 8.310 nan 0.000 0.477 326 G N 0.400 109.214 108.800 0.024 0.000 2.284 326 G HA2 -0.264 3.682 3.960 -0.024 0.000 0.247 326 G HA3 -0.264 3.682 3.960 -0.024 0.000 0.247 326 G C 0.649 175.576 174.900 0.045 0.000 1.012 326 G CA 0.253 45.367 45.100 0.024 0.000 0.618 326 G HN 1.073 nan 8.290 nan 0.000 0.521 327 A N -1.087 121.782 122.820 0.082 0.000 2.545 327 A HA 0.766 5.071 4.320 -0.024 0.000 0.263 327 A C 0.068 177.721 177.584 0.115 0.000 1.202 327 A CA -0.000 52.083 52.037 0.077 0.000 0.959 327 A CB 0.404 19.448 19.000 0.073 0.000 1.124 327 A HN 0.597 nan 8.150 nan 0.000 0.543 328 F N 0.029 119.953 119.950 -0.043 0.000 2.432 328 F HA 0.530 5.043 4.527 -0.024 0.000 0.329 328 F C -1.465 174.311 175.800 -0.041 0.000 1.076 328 F CA -1.706 56.266 58.000 -0.046 0.000 1.018 328 F CB 1.650 40.613 39.000 -0.062 0.000 1.201 328 F HN -0.054 nan 8.300 nan 0.000 0.489 329 P HA -0.005 nan 4.420 nan 0.000 0.215 329 P C -1.018 176.295 177.300 0.022 0.000 1.153 329 P CA 1.306 64.353 63.100 -0.090 0.000 0.853 329 P CB 0.198 31.791 31.700 -0.179 0.000 0.788 330 A N -2.269 120.623 122.820 0.120 0.000 2.594 330 A HA 0.630 4.935 4.320 -0.024 0.000 0.291 330 A C -2.919 174.734 177.584 0.115 0.000 1.105 330 A CA -1.624 50.470 52.037 0.095 0.000 0.694 330 A CB 0.425 19.458 19.000 0.054 0.000 1.291 330 A HN -0.201 nan 8.150 nan 0.000 0.410 331 P HA 0.417 nan 4.420 nan 0.000 0.271 331 P C -0.915 176.349 177.300 -0.059 0.000 1.216 331 P CA 0.251 63.334 63.100 -0.029 0.000 0.776 331 P CB 0.385 32.065 31.700 -0.034 0.000 0.881 332 I N 2.285 122.772 120.570 -0.138 0.000 2.441 332 I HA 0.325 4.480 4.170 -0.024 0.000 0.295 332 I C 0.584 176.605 176.117 -0.161 0.000 0.994 332 I CA -0.518 60.685 61.300 -0.162 0.000 1.144 332 I CB 1.527 39.366 38.000 -0.269 0.000 1.314 332 I HN 0.259 nan 8.210 nan 0.000 0.445 333 E N 5.507 125.627 120.200 -0.133 0.000 2.277 333 E HA 0.605 4.940 4.350 -0.024 0.000 0.266 333 E C -1.142 175.390 176.600 -0.113 0.000 0.901 333 E CA -1.166 55.159 56.400 -0.124 0.000 0.782 333 E CB 2.590 32.223 29.700 -0.112 0.000 1.228 333 E HN 0.219 nan 8.360 nan 0.000 0.424 334 K N 0.910 121.252 120.400 -0.097 0.000 2.543 334 K HA 0.480 4.786 4.320 -0.024 0.000 0.255 334 K C -1.301 175.291 176.600 -0.012 0.000 0.934 334 K CA -0.538 55.710 56.287 -0.064 0.000 0.810 334 K CB 2.261 34.711 32.500 -0.084 0.000 1.315 334 K HN 0.445 nan 8.250 nan 0.000 0.433 335 S N 1.577 117.291 115.700 0.024 0.000 2.671 335 S HA 0.757 5.212 4.470 -0.024 0.000 0.299 335 S C -0.851 173.826 174.600 0.129 0.000 1.116 335 S CA -0.761 57.491 58.200 0.087 0.000 0.912 335 S CB 1.870 65.100 63.200 0.051 0.000 1.130 335 S HN 0.602 nan 8.310 nan 0.000 0.501 336 I N 1.068 121.765 120.570 0.212 0.000 2.897 336 I HA 0.555 4.710 4.170 -0.024 0.000 0.299 336 I C -1.705 174.573 176.117 0.269 0.000 1.527 336 I CA -0.002 61.443 61.300 0.242 0.000 0.979 336 I CB 1.945 40.134 38.000 0.315 0.000 1.360 336 I HN 0.885 nan 8.210 nan 0.000 0.495 337 S N 3.924 119.677 115.700 0.088 0.000 2.587 337 S HA 0.374 4.830 4.470 -0.024 0.000 0.269 337 S C -1.111 173.126 174.600 -0.605 0.000 1.154 337 S CA -1.034 56.990 58.200 -0.294 0.000 0.824 337 S CB 1.527 64.629 63.200 -0.164 0.000 1.118 337 S HN 0.824 nan 8.310 nan 0.000 0.462 338 K N 1.301 120.976 120.400 -1.208 0.000 2.550 338 K HA 0.115 4.420 4.320 -0.024 0.000 0.280 338 K C -2.121 174.341 176.600 -0.229 0.000 0.987 338 K CA -0.528 55.304 56.287 -0.757 0.000 1.048 338 K CB -0.379 31.671 32.500 -0.751 0.000 0.879 338 K HN 0.361 nan 8.250 nan 0.000 0.491 339 P HA -0.092 nan 4.420 nan 0.000 0.275 339 P C -0.895 176.425 177.300 0.033 0.000 1.262 339 P CA 0.182 63.291 63.100 0.015 0.000 0.834 339 P CB 0.374 32.079 31.700 0.009 0.000 1.098 340 E N -0.418 119.859 120.200 0.130 0.000 2.166 340 E HA 0.499 4.835 4.350 -0.024 0.000 0.275 340 E C 0.147 176.925 176.600 0.297 0.000 0.941 340 E CA -0.252 56.248 56.400 0.167 0.000 0.784 340 E CB 0.992 30.753 29.700 0.102 0.000 1.115 340 E HN 0.683 nan 8.360 nan 0.000 0.399 341 G N 1.997 110.911 108.800 0.190 0.000 2.500 341 G HA2 -0.210 3.735 3.960 -0.024 0.000 0.209 341 G HA3 -0.210 3.735 3.960 -0.024 0.000 0.209 341 G C -0.441 174.590 174.900 0.217 0.000 1.283 341 G CA -0.776 44.434 45.100 0.182 0.000 0.960 341 G HN 0.450 nan 8.290 nan 0.000 0.528 342 T N 3.610 118.251 114.554 0.146 0.000 2.793 342 T HA 0.455 4.791 4.350 -0.024 0.000 0.289 342 T C -1.822 173.029 174.700 0.251 0.000 0.956 342 T CA 0.317 62.500 62.100 0.139 0.000 1.177 342 T CB 0.721 69.626 68.868 0.062 0.000 0.897 342 T HN 0.519 nan 8.240 nan 0.000 0.533 343 P HA 0.348 nan 4.420 nan 0.000 0.272 343 P C -0.202 177.261 177.300 0.271 0.000 1.223 343 P CA -0.478 62.801 63.100 0.298 0.000 0.784 343 P CB 0.618 32.430 31.700 0.187 0.000 0.923 344 R N 1.404 122.113 120.500 0.348 0.000 2.512 344 R HA 0.480 4.805 4.340 -0.024 0.000 0.291 344 R C -0.303 176.143 176.300 0.243 0.000 1.097 344 R CA -0.516 55.733 56.100 0.249 0.000 0.940 344 R CB 1.151 31.583 30.300 0.219 0.000 1.198 344 R HN 0.713 nan 8.270 nan 0.000 0.429 345 G N 4.333 113.240 108.800 0.179 0.000 2.527 345 G HA2 0.319 4.264 3.960 -0.024 0.000 0.248 345 G HA3 0.319 4.264 3.960 -0.024 0.000 0.248 345 G C -2.284 172.628 174.900 0.019 0.000 1.231 345 G CA -0.715 44.450 45.100 0.108 0.000 0.838 345 G HN 0.395 nan 8.290 nan 0.000 0.570 346 P HA 0.281 nan 4.420 nan 0.000 0.281 346 P C -0.968 176.288 177.300 -0.072 0.000 1.281 346 P CA -0.547 62.550 63.100 -0.004 0.000 0.811 346 P CB 1.594 33.271 31.700 -0.038 0.000 1.154 347 Q N -0.397 119.342 119.800 -0.101 0.000 2.282 347 Q HA 0.514 4.839 4.340 -0.024 0.000 0.260 347 Q C -0.946 174.801 176.000 -0.422 0.000 0.964 347 Q CA -0.844 54.792 55.803 -0.279 0.000 0.880 347 Q CB 1.880 30.448 28.738 -0.282 0.000 1.286 347 Q HN 0.149 nan 8.270 nan 0.000 0.445 348 V N 3.165 122.759 119.914 -0.533 0.000 2.448 348 V HA 0.466 4.571 4.120 -0.024 0.000 0.295 348 V C -1.250 174.531 176.094 -0.522 0.000 1.025 348 V CA -0.787 61.255 62.300 -0.429 0.000 0.859 348 V CB 0.568 32.230 31.823 -0.267 0.000 0.988 348 V HN 0.627 nan 8.190 nan 0.000 0.431 349 Y N 1.718 121.998 120.300 -0.034 0.000 2.425 349 Y HA 0.667 5.198 4.550 -0.031 0.000 0.344 349 Y C 0.537 176.458 175.900 0.035 0.000 0.969 349 Y CA -0.968 57.136 58.100 0.006 0.000 1.052 349 Y CB 2.355 40.824 38.460 0.014 0.000 1.215 349 Y HN 0.710 nan 8.280 nan 0.000 0.451 350 T N 0.540 115.242 114.554 0.246 0.000 2.888 350 T HA 0.849 5.184 4.350 -0.024 0.000 0.284 350 T C -0.526 174.316 174.700 0.236 0.000 1.017 350 T CA -0.826 61.428 62.100 0.256 0.000 1.022 350 T CB 1.154 70.193 68.868 0.286 0.000 1.013 350 T HN 0.568 nan 8.240 nan 0.000 0.465 351 M N 2.096 121.824 119.600 0.214 0.000 2.393 351 M HA 0.633 5.098 4.480 -0.024 0.000 0.299 351 M C 0.135 176.437 176.300 0.003 0.000 1.103 351 M CA -1.003 54.368 55.300 0.117 0.000 0.910 351 M CB 2.440 35.102 32.600 0.103 0.000 1.659 351 M HN 0.963 nan 8.290 nan 0.000 0.445 352 A N 2.836 125.627 122.820 -0.049 0.000 2.327 352 A HA 0.662 4.967 4.320 -0.024 0.000 0.255 352 A C -2.517 174.819 177.584 -0.414 0.000 1.099 352 A CA -1.100 50.739 52.037 -0.331 0.000 0.801 352 A CB -0.646 18.299 19.000 -0.092 0.000 1.062 352 A HN 0.477 nan 8.150 nan 0.000 0.496 353 P HA 0.198 nan 4.420 nan 0.000 0.268 353 P C -2.380 174.754 177.300 -0.276 0.000 1.204 353 P CA -0.640 62.160 63.100 -0.499 0.000 0.768 353 P CB -0.034 31.261 31.700 -0.675 0.000 0.842 354 P HA -0.018 nan 4.420 nan 0.000 0.268 354 P C 0.874 178.121 177.300 -0.089 0.000 1.205 354 P CA -0.030 63.005 63.100 -0.107 0.000 0.771 354 P CB 0.956 32.605 31.700 -0.086 0.000 0.858 355 K N 2.259 122.631 120.400 -0.046 0.000 2.077 355 K HA -0.272 4.033 4.320 -0.024 0.000 0.213 355 K C 1.500 178.084 176.600 -0.027 0.000 1.051 355 K CA 2.038 58.313 56.287 -0.019 0.000 0.929 355 K CB -0.100 32.402 32.500 0.003 0.000 0.715 355 K HN 0.278 nan 8.250 nan 0.000 0.451 356 E N 0.501 120.681 120.200 -0.033 0.000 2.160 356 E HA -0.181 4.155 4.350 -0.024 0.000 0.195 356 E C 1.645 178.219 176.600 -0.043 0.000 0.991 356 E CA 1.251 57.632 56.400 -0.032 0.000 0.810 356 E CB 0.001 29.683 29.700 -0.031 0.000 0.742 356 E HN 0.434 nan 8.360 nan 0.000 0.466 357 E N -0.535 119.626 120.200 -0.065 0.000 2.274 357 E HA -0.139 4.197 4.350 -0.024 0.000 0.194 357 E C 1.327 177.881 176.600 -0.077 0.000 0.996 357 E CA 0.481 56.832 56.400 -0.081 0.000 0.840 357 E CB 0.079 29.709 29.700 -0.117 0.000 0.772 357 E HN 0.153 nan 8.360 nan 0.000 0.491 358 M N 0.748 120.309 119.600 -0.066 0.000 2.435 358 M HA -0.110 4.355 4.480 -0.024 0.000 0.262 358 M C 2.191 178.477 176.300 -0.023 0.000 1.065 358 M CA 1.541 56.816 55.300 -0.042 0.000 1.076 358 M CB -1.168 31.427 32.600 -0.009 0.000 1.403 358 M HN 0.199 nan 8.290 nan 0.000 0.454 359 T N -2.549 111.991 114.554 -0.024 0.000 3.055 359 T HA -0.004 4.331 4.350 -0.024 0.000 0.265 359 T C 1.038 175.726 174.700 -0.020 0.000 1.111 359 T CA 0.298 62.389 62.100 -0.016 0.000 1.118 359 T CB 0.080 68.939 68.868 -0.015 0.000 0.909 359 T HN 0.242 nan 8.240 nan 0.000 0.501 360 Q N 1.696 121.477 119.800 -0.031 0.000 2.318 360 Q HA 0.369 4.694 4.340 -0.024 0.000 0.222 360 Q C 1.552 177.535 176.000 -0.029 0.000 1.003 360 Q CA 0.259 56.042 55.803 -0.033 0.000 0.936 360 Q CB 1.327 30.037 28.738 -0.047 0.000 1.204 360 Q HN 0.487 nan 8.270 nan 0.000 0.524 361 S N -0.610 115.075 115.700 -0.025 0.000 2.501 361 S HA 0.049 4.504 4.470 -0.024 0.000 0.220 361 S C 0.371 174.957 174.600 -0.023 0.000 0.997 361 S CA 0.176 58.366 58.200 -0.017 0.000 0.919 361 S CB 0.405 63.597 63.200 -0.013 0.000 0.778 361 S HN 0.486 nan 8.310 nan 0.000 0.523 362 Q N 1.225 121.001 119.800 -0.039 0.000 2.353 362 Q HA 0.645 4.970 4.340 -0.024 0.000 0.268 362 Q C -1.039 174.908 176.000 -0.088 0.000 1.045 362 Q CA -0.846 54.925 55.803 -0.054 0.000 0.811 362 Q CB 2.597 31.305 28.738 -0.049 0.000 1.305 362 Q HN 0.366 nan 8.270 nan 0.000 0.447 363 V N -1.377 118.462 119.914 -0.125 0.000 3.113 363 V HA 0.766 4.871 4.120 -0.024 0.000 0.316 363 V C -0.486 175.456 176.094 -0.254 0.000 1.125 363 V CA -0.812 61.368 62.300 -0.199 0.000 1.026 363 V CB 2.168 33.832 31.823 -0.265 0.000 1.080 363 V HN 0.672 nan 8.190 nan 0.000 0.444 364 S N 1.943 117.462 115.700 -0.301 0.000 2.473 364 S HA 0.735 5.190 4.470 -0.024 0.000 0.307 364 S C -0.470 173.871 174.600 -0.432 0.000 1.094 364 S CA -0.398 57.615 58.200 -0.312 0.000 1.070 364 S CB 1.054 64.132 63.200 -0.203 0.000 1.019 364 S HN 0.650 nan 8.310 nan 0.000 0.480 365 I N 2.775 123.031 120.570 -0.524 0.000 2.354 365 I HA 0.317 4.473 4.170 -0.024 0.000 0.292 365 I C -0.028 175.896 176.117 -0.321 0.000 0.989 365 I CA -0.308 60.638 61.300 -0.590 0.000 1.188 365 I CB 1.597 39.030 38.000 -0.946 0.000 1.342 365 I HN 0.437 nan 8.210 nan 0.000 0.457 366 T N 4.876 119.419 114.554 -0.018 0.000 2.859 366 T HA 0.287 4.622 4.350 -0.024 0.000 0.281 366 T C -0.798 174.194 174.700 0.488 0.000 1.005 366 T CA -0.370 61.883 62.100 0.257 0.000 1.025 366 T CB 1.551 70.538 68.868 0.198 0.000 0.977 366 T HN 0.634 nan 8.240 nan 0.000 0.458 367 c N 5.828 124.749 118.600 0.536 0.000 2.322 367 c HA 0.724 5.280 4.570 -0.024 0.000 0.324 367 c C -0.097 174.068 174.090 0.126 0.000 1.249 367 c CA -0.893 55.599 56.329 0.272 0.000 1.453 367 c CB -0.512 41.969 42.510 -0.049 0.000 2.145 367 c HN 1.021 nan 8.230 nan 0.000 0.466 368 M N 6.632 126.257 119.600 0.042 0.000 2.180 368 M HA 0.619 5.084 4.480 -0.024 0.000 0.350 368 M C -1.392 174.836 176.300 -0.120 0.000 1.125 368 M CA -0.153 55.026 55.300 -0.201 0.000 1.031 368 M CB 0.915 33.426 32.600 -0.148 0.000 1.623 368 M HN 0.524 nan 8.290 nan 0.000 0.451 369 V N 6.302 126.142 119.914 -0.123 0.000 2.349 369 V HA 0.480 4.586 4.120 -0.024 0.000 0.284 369 V C -0.681 175.529 176.094 0.194 0.000 1.014 369 V CA -0.650 61.629 62.300 -0.036 0.000 0.826 369 V CB 1.171 32.920 31.823 -0.124 0.000 1.009 369 V HN 0.895 nan 8.190 nan 0.000 0.431 370 K N 2.196 122.705 120.400 0.180 0.000 2.443 370 K HA 0.865 5.171 4.320 -0.024 0.000 0.251 370 K C 0.462 177.202 176.600 0.232 0.000 0.972 370 K CA -0.410 56.039 56.287 0.270 0.000 0.833 370 K CB 2.184 34.769 32.500 0.140 0.000 1.317 370 K HN 0.946 nan 8.250 nan 0.000 0.441 371 G N 1.071 109.975 108.800 0.174 0.000 2.212 371 G HA2 -0.225 3.720 3.960 -0.024 0.000 0.255 371 G HA3 -0.225 3.720 3.960 -0.024 0.000 0.255 371 G C -0.525 174.470 174.900 0.157 0.000 1.062 371 G CA 0.487 45.653 45.100 0.111 0.000 0.815 371 G HN 0.654 nan 8.290 nan 0.000 0.497 372 F N -1.637 118.351 119.950 0.063 0.000 2.541 372 F HA 0.927 5.436 4.527 -0.030 0.000 0.331 372 F C -0.405 175.540 175.800 0.242 0.000 1.057 372 F CA -2.855 55.130 58.000 -0.027 0.000 0.975 372 F CB 1.492 40.244 39.000 -0.413 0.000 1.246 372 F HN 0.264 nan 8.300 nan 0.000 0.484 373 Y N 1.690 122.195 120.300 0.342 0.000 2.457 373 Y HA 0.389 4.924 4.550 -0.026 0.000 0.322 373 Y C -2.948 173.224 175.900 0.454 0.000 1.218 373 Y CA -1.958 56.361 58.100 0.365 0.000 1.116 373 Y CB 2.053 40.654 38.460 0.236 0.000 1.335 373 Y HN 0.575 nan 8.280 nan 0.000 0.452 374 P HA 0.182 nan 4.420 nan 0.000 0.275 374 P C -2.545 174.589 177.300 -0.276 0.000 1.270 374 P CA -1.086 61.365 63.100 -1.082 0.000 0.791 374 P CB 0.592 31.898 31.700 -0.655 0.000 1.089 375 P HA 0.099 nan 4.420 nan 0.000 0.253 375 P C -0.608 176.681 177.300 -0.018 0.000 1.508 375 P CA 0.392 63.295 63.100 -0.328 0.000 0.883 375 P CB -0.106 30.882 31.700 -1.187 0.000 1.519 376 D N 1.168 121.588 120.400 0.034 0.000 2.313 376 D HA 0.386 5.011 4.640 -0.024 0.000 0.239 376 D C 0.292 176.642 176.300 0.084 0.000 1.142 376 D CA 0.052 54.075 54.000 0.039 0.000 0.847 376 D CB 1.637 42.455 40.800 0.029 0.000 1.082 376 D HN 0.197 nan 8.370 nan 0.000 0.480 377 I N 1.481 122.085 120.570 0.056 0.000 3.149 377 I HA 0.429 4.584 4.170 -0.024 0.000 0.310 377 I C -2.179 173.972 176.117 0.056 0.000 1.343 377 I CA -0.987 60.325 61.300 0.019 0.000 0.955 377 I CB 2.512 40.374 38.000 -0.229 0.000 1.309 377 I HN 0.185 nan 8.210 nan 0.000 0.478 378 Y N 2.636 122.878 120.300 -0.096 0.000 2.396 378 Y HA 0.664 5.204 4.550 -0.017 0.000 0.332 378 Y C -1.518 174.319 175.900 -0.105 0.000 1.034 378 Y CA -0.298 57.758 58.100 -0.073 0.000 1.057 378 Y CB 2.119 40.545 38.460 -0.057 0.000 1.220 378 Y HN 0.482 nan 8.280 nan 0.000 0.440 379 T N 6.428 120.448 114.554 -0.889 0.000 2.921 379 T HA 0.529 4.865 4.350 -0.024 0.000 0.297 379 T C -1.358 172.869 174.700 -0.787 0.000 1.013 379 T CA -0.893 60.797 62.100 -0.683 0.000 0.990 379 T CB 1.678 70.305 68.868 -0.402 0.000 1.023 379 T HN 0.704 nan 8.240 nan 0.000 0.447 380 E N 1.394 121.164 120.200 -0.718 0.000 2.433 380 E HA 0.588 4.924 4.350 -0.024 0.000 0.278 380 E C -1.681 174.473 176.600 -0.743 0.000 0.976 380 E CA -1.193 54.753 56.400 -0.758 0.000 0.793 380 E CB 1.560 31.088 29.700 -0.286 0.000 1.311 380 E HN 0.500 nan 8.360 nan 0.000 0.460 381 W N 0.723 121.556 121.300 -0.778 0.000 2.627 381 W HA 0.525 5.154 4.660 -0.051 0.000 0.339 381 W C -0.208 176.233 176.519 -0.130 0.000 1.058 381 W CA -0.511 56.622 57.345 -0.353 0.000 1.223 381 W CB 2.145 31.433 29.460 -0.287 0.000 1.389 381 W HN 0.324 nan 8.180 nan 0.000 0.541 382 K N 2.364 122.942 120.400 0.296 0.000 2.443 382 K HA 0.689 4.994 4.320 -0.024 0.000 0.251 382 K C -1.308 175.430 176.600 0.229 0.000 0.972 382 K CA -1.218 55.185 56.287 0.193 0.000 0.833 382 K CB 2.704 35.254 32.500 0.083 0.000 1.317 382 K HN 0.453 nan 8.250 nan 0.000 0.441 383 M N 2.703 122.360 119.600 0.095 0.000 2.213 383 M HA 0.285 4.750 4.480 -0.024 0.000 0.286 383 M C -1.183 175.059 176.300 -0.097 0.000 1.008 383 M CA -0.193 55.059 55.300 -0.079 0.000 0.937 383 M CB 1.088 33.608 32.600 -0.134 0.000 1.600 383 M HN 0.650 nan 8.290 nan 0.000 0.450 384 N N 3.480 122.101 118.700 -0.132 0.000 2.727 384 N HA -0.186 4.539 4.740 -0.024 0.000 0.249 384 N C 0.657 176.141 175.510 -0.043 0.000 1.048 384 N CA 1.626 54.621 53.050 -0.092 0.000 0.714 384 N CB -1.539 36.887 38.487 -0.103 0.000 0.959 384 N HN 1.238 nan 8.380 nan 0.000 0.544 385 G N -1.472 107.315 108.800 -0.022 0.000 2.245 385 G HA2 -0.346 3.599 3.960 -0.024 0.000 0.264 385 G HA3 -0.346 3.599 3.960 -0.024 0.000 0.264 385 G C -0.145 174.757 174.900 0.003 0.000 0.985 385 G CA 0.565 45.659 45.100 -0.009 0.000 0.625 385 G HN 0.440 nan 8.290 nan 0.000 0.536 386 Q N 1.450 121.255 119.800 0.009 0.000 2.303 386 Q HA 0.382 4.708 4.340 -0.024 0.000 0.257 386 Q C -2.218 173.819 176.000 0.061 0.000 0.941 386 Q CA -1.969 53.850 55.803 0.027 0.000 0.931 386 Q CB 1.912 30.663 28.738 0.021 0.000 1.215 386 Q HN 0.374 nan 8.270 nan 0.000 0.437 387 P HA -0.053 nan 4.420 nan 0.000 0.267 387 P C -0.470 176.919 177.300 0.148 0.000 1.200 387 P CA 0.098 63.262 63.100 0.108 0.000 0.772 387 P CB 0.877 32.639 31.700 0.103 0.000 0.855 388 Q N 1.684 121.614 119.800 0.217 0.000 2.301 388 Q HA 0.225 4.550 4.340 -0.024 0.000 0.267 388 Q C 0.936 177.149 176.000 0.355 0.000 1.035 388 Q CA -0.678 55.282 55.803 0.261 0.000 0.856 388 Q CB 1.780 30.690 28.738 0.287 0.000 1.337 388 Q HN 0.437 nan 8.270 nan 0.000 0.450 389 E N 0.676 121.015 120.200 0.232 0.000 2.166 389 E HA -0.016 4.319 4.350 -0.024 0.000 0.192 389 E C 0.118 176.762 176.600 0.072 0.000 0.967 389 E CA 0.353 56.839 56.400 0.144 0.000 0.840 389 E CB 0.256 29.997 29.700 0.069 0.000 0.795 389 E HN 0.583 nan 8.360 nan 0.000 0.470 390 N N 0.532 119.299 118.700 0.111 0.000 3.050 390 N HA 0.042 4.767 4.740 -0.024 0.000 0.289 390 N C -1.215 174.354 175.510 0.098 0.000 1.209 390 N CA -0.141 52.938 53.050 0.047 0.000 1.154 390 N CB -0.182 38.324 38.487 0.031 0.000 1.444 390 N HN -0.005 nan 8.380 nan 0.000 0.529 391 Y N -0.587 119.729 120.300 0.027 0.000 2.638 391 Y HA 0.599 5.132 4.550 -0.030 0.000 0.335 391 Y C -1.814 174.130 175.900 0.072 0.000 1.155 391 Y CA -1.246 56.880 58.100 0.043 0.000 1.046 391 Y CB 1.071 39.627 38.460 0.160 0.000 1.303 391 Y HN -0.197 nan 8.280 nan 0.000 0.460 392 K N 2.051 122.547 120.400 0.159 0.000 2.527 392 K HA 0.401 4.706 4.320 -0.024 0.000 0.260 392 K C -1.818 174.922 176.600 0.234 0.000 0.937 392 K CA -0.890 55.425 56.287 0.047 0.000 0.826 392 K CB 2.295 34.795 32.500 0.000 0.000 1.359 392 K HN 0.867 nan 8.250 nan 0.000 0.434 393 N N 1.052 119.855 118.700 0.172 0.000 2.405 393 N HA 0.280 5.005 4.740 -0.024 0.000 0.299 393 N C -0.335 175.241 175.510 0.109 0.000 1.075 393 N CA -0.335 52.816 53.050 0.168 0.000 0.884 393 N CB 1.760 40.321 38.487 0.124 0.000 1.194 393 N HN 0.589 nan 8.380 nan 0.000 0.491 394 T N -1.326 113.304 114.554 0.126 0.000 2.882 394 T HA 0.484 4.819 4.350 -0.024 0.000 0.287 394 T C -2.443 172.298 174.700 0.068 0.000 1.014 394 T CA -1.410 60.746 62.100 0.094 0.000 1.049 394 T CB 0.821 69.762 68.868 0.123 0.000 1.001 394 T HN 0.155 nan 8.240 nan 0.000 0.525 395 P HA 0.313 nan 4.420 nan 0.000 0.272 395 P C -2.560 174.759 177.300 0.032 0.000 1.230 395 P CA -1.352 61.770 63.100 0.037 0.000 0.788 395 P CB -0.642 31.076 31.700 0.029 0.000 0.949 396 P HA 0.099 nan 4.420 nan 0.000 0.268 396 P C -0.614 176.724 177.300 0.064 0.000 1.204 396 P CA 0.555 63.721 63.100 0.110 0.000 0.768 396 P CB 0.247 31.999 31.700 0.088 0.000 0.842 397 T N 3.634 118.090 114.554 -0.163 0.000 2.855 397 T HA 0.442 4.777 4.350 -0.024 0.000 0.281 397 T C -0.028 174.541 174.700 -0.219 0.000 1.007 397 T CA -0.483 61.459 62.100 -0.262 0.000 1.009 397 T CB 0.680 69.153 68.868 -0.657 0.000 0.983 397 T HN 0.243 nan 8.240 nan 0.000 0.455 398 M N 3.862 123.363 119.600 -0.165 0.000 2.246 398 M HA 0.209 4.675 4.480 -0.024 0.000 0.350 398 M C -0.152 176.110 176.300 -0.063 0.000 1.406 398 M CA -0.128 54.956 55.300 -0.360 0.000 1.089 398 M CB -0.158 32.294 32.600 -0.247 0.000 1.782 398 M HN 0.414 nan 8.290 nan 0.000 0.457 399 D N 1.954 122.324 120.400 -0.049 0.000 2.437 399 D HA 0.295 4.920 4.640 -0.024 0.000 0.259 399 D C 0.679 176.970 176.300 -0.015 0.000 1.118 399 D CA 0.272 54.329 54.000 0.095 0.000 1.017 399 D CB 1.527 42.395 40.800 0.113 0.000 1.120 399 D HN 0.780 nan 8.370 nan 0.000 0.541 400 T N -1.912 112.637 114.554 -0.009 0.000 2.962 400 T HA -0.176 4.159 4.350 -0.024 0.000 0.270 400 T C 0.948 175.623 174.700 -0.041 0.000 1.088 400 T CA 1.097 63.181 62.100 -0.026 0.000 1.127 400 T CB -0.086 68.768 68.868 -0.023 0.000 0.883 400 T HN 0.445 nan 8.240 nan 0.000 0.493 401 D N 0.642 121.014 120.400 -0.047 0.000 2.339 401 D HA 0.247 4.872 4.640 -0.024 0.000 0.217 401 D C 1.651 177.908 176.300 -0.073 0.000 1.050 401 D CA 0.573 54.543 54.000 -0.050 0.000 0.856 401 D CB -0.449 40.329 40.800 -0.037 0.000 0.922 401 D HN 0.566 nan 8.370 nan 0.000 0.518 402 G N 0.219 108.957 108.800 -0.104 0.000 2.254 402 G HA2 -0.276 3.670 3.960 -0.024 0.000 0.225 402 G HA3 -0.276 3.670 3.960 -0.024 0.000 0.225 402 G C 0.500 175.282 174.900 -0.196 0.000 1.003 402 G CA 0.362 45.372 45.100 -0.149 0.000 0.622 402 G HN 0.807 nan 8.290 nan 0.000 0.507 403 S N -0.385 115.230 115.700 -0.140 0.000 2.686 403 S HA 0.794 5.249 4.470 -0.024 0.000 0.270 403 S C -0.117 174.315 174.600 -0.280 0.000 1.194 403 S CA -0.589 57.550 58.200 -0.101 0.000 0.990 403 S CB 1.402 64.595 63.200 -0.012 0.000 1.029 403 S HN 0.471 nan 8.310 nan 0.000 0.560 404 Y N 0.226 120.296 120.300 -0.383 0.000 2.496 404 Y HA 0.695 5.229 4.550 -0.027 0.000 0.331 404 Y C -0.052 175.431 175.900 -0.695 0.000 1.140 404 Y CA -1.010 56.717 58.100 -0.621 0.000 1.166 404 Y CB 1.476 39.356 38.460 -0.966 0.000 1.249 404 Y HN 0.808 nan 8.280 nan 0.000 0.479 405 F N 0.964 120.801 119.950 -0.187 0.000 2.643 405 F HA 0.893 5.400 4.527 -0.034 0.000 0.314 405 F C -2.134 173.823 175.800 0.262 0.000 1.096 405 F CA -1.573 56.492 58.000 0.108 0.000 0.953 405 F CB 1.448 40.474 39.000 0.044 0.000 1.345 405 F HN 0.315 nan 8.300 nan 0.000 0.468 406 L N -0.296 121.101 121.223 0.290 0.000 2.710 406 L HA 0.685 5.011 4.340 -0.024 0.000 0.260 406 L C -2.414 174.542 176.870 0.144 0.000 0.993 406 L CA -1.433 53.502 54.840 0.159 0.000 0.877 406 L CB 1.161 43.322 42.059 0.170 0.000 1.461 406 L HN 0.750 nan 8.230 nan 0.000 0.413 407 Y N -0.304 120.113 120.300 0.194 0.000 2.485 407 Y HA 0.799 5.315 4.550 -0.058 0.000 0.345 407 Y C 0.171 176.173 175.900 0.169 0.000 0.998 407 Y CA -0.472 57.744 58.100 0.194 0.000 1.059 407 Y CB 2.482 41.061 38.460 0.199 0.000 1.234 407 Y HN 0.799 nan 8.280 nan 0.000 0.461 408 S N 3.011 118.927 115.700 0.360 0.000 2.605 408 S HA 0.455 4.910 4.470 -0.024 0.000 0.308 408 S C -1.244 173.682 174.600 0.543 0.000 1.113 408 S CA -0.831 57.606 58.200 0.396 0.000 1.049 408 S CB 0.435 63.793 63.200 0.263 0.000 1.001 408 S HN 0.644 nan 8.310 nan 0.000 0.480 409 K N 4.639 125.271 120.400 0.386 0.000 2.307 409 K HA 0.516 4.821 4.320 -0.024 0.000 0.263 409 K C -1.230 175.386 176.600 0.028 0.000 0.973 409 K CA -0.835 55.557 56.287 0.175 0.000 0.846 409 K CB 0.961 33.510 32.500 0.082 0.000 1.100 409 K HN 0.558 nan 8.250 nan 0.000 0.438 410 L N 4.231 125.228 121.223 -0.377 0.000 2.275 410 L HA 0.402 4.727 4.340 -0.024 0.000 0.288 410 L C -0.997 175.669 176.870 -0.340 0.000 1.046 410 L CA -0.094 54.451 54.840 -0.491 0.000 0.805 410 L CB 1.001 42.333 42.059 -1.212 0.000 1.193 410 L HN 0.643 nan 8.230 nan 0.000 0.426 411 N N 3.896 122.495 118.700 -0.169 0.000 2.425 411 N HA 0.619 5.344 4.740 -0.024 0.000 0.268 411 N C -1.096 174.348 175.510 -0.110 0.000 0.991 411 N CA -0.352 52.613 53.050 -0.142 0.000 0.931 411 N CB 1.192 39.630 38.487 -0.081 0.000 1.130 411 N HN 0.523 nan 8.380 nan 0.000 0.493 412 V N -0.027 119.810 119.914 -0.129 0.000 3.078 412 V HA 0.628 4.734 4.120 -0.024 0.000 0.311 412 V C -0.282 175.796 176.094 -0.026 0.000 1.138 412 V CA -1.143 61.129 62.300 -0.047 0.000 1.007 412 V CB 1.567 33.372 31.823 -0.029 0.000 1.045 412 V HN 0.456 nan 8.190 nan 0.000 0.432 413 K N 1.126 121.540 120.400 0.024 0.000 2.326 413 K HA 0.209 4.514 4.320 -0.024 0.000 0.275 413 K C 0.927 177.554 176.600 0.045 0.000 1.018 413 K CA 0.083 56.383 56.287 0.023 0.000 0.962 413 K CB 1.133 33.653 32.500 0.034 0.000 0.953 413 K HN 0.850 nan 8.250 nan 0.000 0.475 414 K N 2.754 123.170 120.400 0.026 0.000 2.052 414 K HA -0.299 4.007 4.320 -0.024 0.000 0.215 414 K C 1.020 177.676 176.600 0.095 0.000 1.053 414 K CA 2.282 58.599 56.287 0.050 0.000 0.934 414 K CB -0.001 32.511 32.500 0.021 0.000 0.717 414 K HN 0.564 nan 8.250 nan 0.000 0.450 415 E N -0.159 120.078 120.200 0.061 0.000 2.068 415 E HA -0.223 4.113 4.350 -0.024 0.000 0.207 415 E C 2.071 178.721 176.600 0.083 0.000 1.032 415 E CA 2.388 58.819 56.400 0.052 0.000 0.839 415 E CB -0.889 28.834 29.700 0.038 0.000 0.758 415 E HN 0.418 nan 8.360 nan 0.000 0.457 416 T N 0.495 115.126 114.554 0.128 0.000 2.737 416 T HA -0.216 4.120 4.350 -0.024 0.000 0.269 416 T C 1.273 176.179 174.700 0.344 0.000 1.040 416 T CA 1.394 63.618 62.100 0.205 0.000 1.142 416 T CB -0.375 68.642 68.868 0.249 0.000 0.861 416 T HN 0.426 nan 8.240 nan 0.000 0.456 417 W N 1.711 123.079 121.300 0.113 0.000 2.441 417 W HA -0.080 4.616 4.660 0.060 0.000 0.302 417 W C 1.839 178.375 176.519 0.030 0.000 1.191 417 W CA 0.755 58.159 57.345 0.099 0.000 1.327 417 W CB -0.259 29.136 29.460 -0.108 0.000 1.128 417 W HN 0.330 nan 8.180 nan 0.000 0.522 418 Q N 0.599 120.292 119.800 -0.178 0.000 2.167 418 Q HA -0.241 4.084 4.340 -0.024 0.000 0.202 418 Q C 2.174 178.067 176.000 -0.178 0.000 0.970 418 Q CA 1.549 57.113 55.803 -0.398 0.000 0.855 418 Q CB -0.504 28.111 28.738 -0.205 0.000 0.911 418 Q HN 0.461 nan 8.270 nan 0.000 0.438 419 Q N -0.329 119.426 119.800 -0.075 0.000 2.368 419 Q HA -0.092 4.233 4.340 -0.024 0.000 0.210 419 Q C 0.806 176.770 176.000 -0.061 0.000 0.982 419 Q CA 0.772 56.551 55.803 -0.040 0.000 0.884 419 Q CB 0.029 28.760 28.738 -0.012 0.000 0.933 419 Q HN 0.593 nan 8.270 nan 0.000 0.460 420 G N 1.061 109.798 108.800 -0.105 0.000 2.149 420 G HA2 -0.233 3.712 3.960 -0.024 0.000 0.235 420 G HA3 -0.233 3.712 3.960 -0.024 0.000 0.235 420 G C -0.542 174.281 174.900 -0.129 0.000 1.018 420 G CA 0.066 45.093 45.100 -0.122 0.000 0.728 420 G HN 0.318 nan 8.290 nan 0.000 0.508 421 N N 0.209 118.808 118.700 -0.169 0.000 2.444 421 N HA 0.497 5.223 4.740 -0.024 0.000 0.255 421 N C 0.396 175.654 175.510 -0.421 0.000 1.255 421 N CA 0.549 53.407 53.050 -0.320 0.000 0.933 421 N CB 0.513 38.713 38.487 -0.478 0.000 1.143 421 N HN 0.120 nan 8.380 nan 0.000 0.453 422 T N 1.626 115.966 114.554 -0.355 0.000 2.771 422 T HA 0.356 4.691 4.350 -0.024 0.000 0.291 422 T C -0.645 173.889 174.700 -0.277 0.000 0.954 422 T CA -0.079 61.904 62.100 -0.194 0.000 1.045 422 T CB -0.275 68.550 68.868 -0.071 0.000 0.917 422 T HN 0.183 nan 8.240 nan 0.000 0.484 423 F N 1.838 121.902 119.950 0.190 0.000 2.427 423 F HA 0.459 4.989 4.527 0.006 0.000 0.346 423 F C 0.925 176.945 175.800 0.367 0.000 1.120 423 F CA -0.836 57.345 58.000 0.301 0.000 1.033 423 F CB 1.683 40.879 39.000 0.327 0.000 1.126 423 F HN 0.331 nan 8.300 nan 0.000 0.462 424 T N 2.276 117.118 114.554 0.481 0.000 2.812 424 T HA 0.238 4.574 4.350 -0.024 0.000 0.282 424 T C -1.075 173.585 174.700 -0.066 0.000 0.990 424 T CA -0.528 61.694 62.100 0.202 0.000 0.960 424 T CB 1.282 70.194 68.868 0.073 0.000 0.948 424 T HN 0.754 nan 8.240 nan 0.000 0.438 425 c N 3.854 122.188 118.600 -0.443 0.000 2.303 425 c HA 0.691 5.246 4.570 -0.024 0.000 0.341 425 c C 0.668 174.450 174.090 -0.514 0.000 1.244 425 c CA -0.260 55.490 56.329 -0.965 0.000 1.765 425 c CB -1.016 40.859 42.510 -1.057 0.000 2.379 425 c HN 0.844 nan 8.230 nan 0.000 0.530 426 S N 4.100 119.515 115.700 -0.476 0.000 2.437 426 S HA 0.774 5.229 4.470 -0.024 0.000 0.305 426 S C -0.793 173.641 174.600 -0.276 0.000 1.109 426 S CA -0.445 57.585 58.200 -0.283 0.000 1.099 426 S CB 0.947 64.035 63.200 -0.187 0.000 1.004 426 S HN 0.726 nan 8.310 nan 0.000 0.475 427 V N 6.324 126.132 119.914 -0.177 0.000 2.588 427 V HA 0.522 4.627 4.120 -0.024 0.000 0.304 427 V C -0.748 175.350 176.094 0.008 0.000 1.042 427 V CA -0.711 61.504 62.300 -0.142 0.000 0.877 427 V CB 1.757 33.459 31.823 -0.202 0.000 0.996 427 V HN 0.769 nan 8.190 nan 0.000 0.425 428 L N 4.672 125.938 121.223 0.071 0.000 2.325 428 L HA 0.689 5.014 4.340 -0.024 0.000 0.281 428 L C -0.842 176.095 176.870 0.111 0.000 1.004 428 L CA -0.424 54.501 54.840 0.141 0.000 0.823 428 L CB 1.428 43.600 42.059 0.188 0.000 1.236 428 L HN 0.780 nan 8.230 nan 0.000 0.415 429 H N 0.846 119.904 119.070 -0.021 0.000 3.046 429 H HA 0.112 4.655 4.556 -0.022 0.000 0.363 429 H C 0.394 175.716 175.328 -0.011 0.000 1.203 429 H CA -0.536 55.487 56.048 -0.043 0.000 1.169 429 H CB 1.871 31.573 29.762 -0.101 0.000 1.851 429 H HN 0.687 nan 8.280 nan 0.000 0.546 430 E N 1.998 121.933 120.200 -0.442 0.000 2.204 430 E HA -0.080 4.255 4.350 -0.024 0.000 0.195 430 E C 1.271 177.856 176.600 -0.025 0.000 0.990 430 E CA 1.126 57.410 56.400 -0.193 0.000 0.821 430 E CB -0.063 29.520 29.700 -0.195 0.000 0.750 430 E HN 0.671 nan 8.360 nan 0.000 0.477 431 G N 1.260 110.170 108.800 0.184 0.000 2.848 431 G HA2 0.098 4.043 3.960 -0.024 0.000 0.208 431 G HA3 0.098 4.043 3.960 -0.024 0.000 0.208 431 G C 0.614 175.615 174.900 0.168 0.000 1.152 431 G CA -0.178 45.085 45.100 0.272 0.000 0.789 431 G HN 0.057 nan 8.290 nan 0.000 0.531 432 L N 0.392 121.691 121.223 0.127 0.000 2.379 432 L HA 0.328 4.654 4.340 -0.024 0.000 0.269 432 L C 0.085 176.945 176.870 -0.018 0.000 1.084 432 L CA -0.823 54.042 54.840 0.042 0.000 0.802 432 L CB 1.297 43.373 42.059 0.028 0.000 1.175 432 L HN 0.076 nan 8.230 nan 0.000 0.448 433 E N 1.837 122.018 120.200 -0.031 0.000 2.351 433 E HA 0.004 4.339 4.350 -0.024 0.000 0.266 433 E C -0.244 176.278 176.600 -0.130 0.000 1.031 433 E CA 0.168 56.535 56.400 -0.054 0.000 0.911 433 E CB 0.059 29.740 29.700 -0.032 0.000 0.986 433 E HN 0.544 nan 8.360 nan 0.000 0.446 434 N N 3.117 121.721 118.700 -0.160 0.000 2.782 434 N HA -0.219 4.507 4.740 -0.024 0.000 0.251 434 N C -0.731 174.462 175.510 -0.530 0.000 1.101 434 N CA 1.001 53.877 53.050 -0.290 0.000 0.764 434 N CB -0.914 37.399 38.487 -0.290 0.000 1.122 434 N HN 0.676 nan 8.380 nan 0.000 0.561 435 E N -2.079 117.945 120.200 -0.294 0.000 3.170 435 E HA -0.274 4.061 4.350 -0.024 0.000 0.284 435 E C -0.164 176.350 176.600 -0.144 0.000 0.967 435 E CA 1.904 58.185 56.400 -0.198 0.000 0.919 435 E CB -1.712 27.908 29.700 -0.132 0.000 1.469 435 E HN 0.927 nan 8.360 nan 0.000 0.444 436 H N -4.318 114.752 119.070 -0.000 0.000 3.024 436 H HA 0.653 5.194 4.556 -0.025 0.000 0.324 436 H C -0.924 174.385 175.328 -0.031 0.000 1.347 436 H CA -0.472 55.567 56.048 -0.015 0.000 1.182 436 H CB 1.910 31.663 29.762 -0.015 0.000 1.889 436 H HN 0.031 nan 8.280 nan 0.000 0.528 437 T N 0.358 114.992 114.554 0.134 0.000 2.923 437 T HA 0.337 4.673 4.350 -0.024 0.000 0.311 437 T C -1.570 173.112 174.700 -0.031 0.000 1.183 437 T CA -0.619 61.504 62.100 0.039 0.000 1.020 437 T CB 2.151 71.003 68.868 -0.026 0.000 1.165 437 T HN 0.680 nan 8.240 nan 0.000 0.482 438 E N 2.515 122.692 120.200 -0.039 0.000 2.238 438 E HA 0.569 4.904 4.350 -0.024 0.000 0.267 438 E C -1.002 175.560 176.600 -0.063 0.000 0.887 438 E CA -1.228 55.126 56.400 -0.078 0.000 0.769 438 E CB 1.831 31.494 29.700 -0.062 0.000 1.187 438 E HN 0.257 nan 8.360 nan 0.000 0.416 439 K N 1.368 121.719 120.400 -0.081 0.000 2.507 439 K HA 0.486 4.791 4.320 -0.024 0.000 0.251 439 K C -1.031 175.585 176.600 0.026 0.000 0.943 439 K CA -0.581 55.689 56.287 -0.028 0.000 0.794 439 K CB 2.276 34.748 32.500 -0.046 0.000 1.188 439 K HN 0.382 nan 8.250 nan 0.000 0.428 440 S N 2.048 117.797 115.700 0.082 0.000 2.648 440 S HA 0.828 5.284 4.470 -0.024 0.000 0.305 440 S C -0.477 174.246 174.600 0.204 0.000 1.094 440 S CA -0.865 57.427 58.200 0.153 0.000 0.983 440 S CB 1.449 64.716 63.200 0.112 0.000 1.101 440 S HN 0.596 nan 8.310 nan 0.000 0.514 441 L N -0.823 120.574 121.223 0.290 0.000 2.940 441 L HA 0.919 5.245 4.340 -0.024 0.000 0.270 441 L C -1.147 175.943 176.870 0.368 0.000 1.030 441 L CA -0.802 54.225 54.840 0.311 0.000 0.928 441 L CB 1.453 43.733 42.059 0.368 0.000 1.506 441 L HN 0.817 nan 8.230 nan 0.000 0.405 442 S N -1.528 114.333 115.700 0.269 0.000 2.636 442 S HA 0.456 4.912 4.470 -0.024 0.000 0.266 442 S C -0.723 173.698 174.600 -0.299 0.000 1.147 442 S CA -0.740 57.468 58.200 0.013 0.000 0.815 442 S CB 0.824 64.007 63.200 -0.027 0.000 1.119 442 S HN 1.226 nan 8.310 nan 0.000 0.470 443 H N 0.000 118.444 119.070 -1.043 0.000 2.539 443 H HA 0.000 4.537 4.556 -0.031 0.000 0.296 443 H CA 0.000 55.537 56.048 -0.852 0.000 1.023 443 H CB 0.000 29.133 29.762 -1.048 0.000 1.292 443 H HN 0.000 nan 8.280 nan 0.000 0.496