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 2g77_1_A DATA FIRST_RESID 246 DATA SEQUENCE QELNSIIQRI SKFDNILKDK TIINQQDLRQ ISWNGIPKIH RPVVWKLLIG DATA SEQUENCE YLPVNTKRQE GFLQRKRKEY RDSLKHTFSD QHSRDIPTWH QIEIDIPRTN DATA SEQUENCE PHIPLYQFKS VQNSLQRILY LWAIRHPASG YVQGINDLVT PFFETFLTEY DATA SEQUENCE LPPSQIDDVK IKDPSTYMVD EQITDLEADT FWCLTKLLEQ ITDNYIHGQP DATA SEQUENCE GILRQVKNLS QLVKRIDADL YNHFQNEHVE FIQFAFRWMN CLLMREFQMG DATA SEQUENCE TVIRMWDTYL SETSQXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXQSSLNEFH VFVCAAFLIK WSDQLMEMDF DATA SEQUENCE QETITFLQNP PTKDWTETDI EMLLSEAFIW QSLYKDAT 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 246 Q HA 0.000 nan 4.340 nan 0.000 0.214 246 Q C 0.000 176.008 176.000 0.014 0.000 1.003 246 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 246 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 247 E N 1.079 121.286 120.200 0.012 0.000 2.340 247 E HA 0.150 4.498 4.350 -0.003 0.000 0.194 247 E C 1.089 177.697 176.600 0.013 0.000 0.996 247 E CA 0.616 57.024 56.400 0.013 0.000 0.869 247 E CB 0.342 30.049 29.700 0.011 0.000 0.835 247 E HN 0.616 nan 8.360 nan 0.000 0.493 248 L N 1.004 122.233 121.223 0.010 0.000 2.529 248 L HA 0.132 4.470 4.340 -0.003 0.000 0.223 248 L C 0.963 177.839 176.870 0.010 0.000 1.113 248 L CA -0.100 54.745 54.840 0.009 0.000 0.861 248 L CB -0.093 41.970 42.059 0.006 0.000 1.012 248 L HN 0.164 nan 8.230 nan 0.000 0.461 249 N N 0.222 118.929 118.700 0.011 0.000 2.414 249 N HA -0.016 4.723 4.740 -0.003 0.000 0.256 249 N C 0.884 176.404 175.510 0.017 0.000 1.029 249 N CA 0.164 53.221 53.050 0.011 0.000 0.948 249 N CB 1.819 40.311 38.487 0.008 0.000 1.102 249 N HN -0.125 nan 8.380 nan 0.000 0.496 250 S N 4.014 119.725 115.700 0.018 0.000 2.356 250 S HA -0.165 4.303 4.470 -0.003 0.000 0.223 250 S C 1.991 176.611 174.600 0.033 0.000 1.032 250 S CA 1.396 59.611 58.200 0.026 0.000 1.005 250 S CB -0.301 62.912 63.200 0.022 0.000 0.867 250 S HN 0.710 nan 8.310 nan 0.000 0.449 251 I N -0.432 120.151 120.570 0.021 0.000 2.252 251 I HA -0.065 4.104 4.170 -0.003 0.000 0.245 251 I C 2.091 178.224 176.117 0.028 0.000 1.102 251 I CA 1.647 62.958 61.300 0.018 0.000 1.385 251 I CB -0.481 37.516 38.000 -0.004 0.000 1.064 251 I HN 0.278 nan 8.210 nan 0.000 0.414 252 I N 0.825 121.409 120.570 0.023 0.000 2.286 252 I HA -0.262 3.906 4.170 -0.003 0.000 0.248 252 I C 2.692 178.840 176.117 0.052 0.000 1.115 252 I CA 1.487 62.805 61.300 0.029 0.000 1.392 252 I CB -0.433 37.578 38.000 0.018 0.000 1.065 252 I HN 0.385 nan 8.210 nan 0.000 0.418 253 Q N 1.153 120.984 119.800 0.053 0.000 2.083 253 Q HA -0.186 4.153 4.340 -0.003 0.000 0.198 253 Q C 2.209 178.268 176.000 0.099 0.000 0.969 253 Q CA 1.555 57.395 55.803 0.062 0.000 0.838 253 Q CB -0.198 28.567 28.738 0.046 0.000 0.900 253 Q HN 0.293 nan 8.270 nan 0.000 0.436 254 R N -0.391 120.180 120.500 0.119 0.000 2.075 254 R HA -0.038 4.300 4.340 -0.003 0.000 0.232 254 R C 2.173 178.660 176.300 0.311 0.000 1.126 254 R CA 1.474 57.697 56.100 0.205 0.000 0.963 254 R CB -0.363 30.048 30.300 0.185 0.000 0.858 254 R HN 0.369 nan 8.270 nan 0.000 0.435 255 I N 0.096 120.797 120.570 0.219 0.000 2.194 255 I HA -0.323 3.845 4.170 -0.003 0.000 0.246 255 I C 2.442 178.743 176.117 0.307 0.000 1.093 255 I CA 1.466 62.933 61.300 0.279 0.000 1.355 255 I CB -0.353 37.723 38.000 0.126 0.000 1.046 255 I HN 0.264 nan 8.210 nan 0.000 0.413 256 S N 0.452 116.263 115.700 0.184 0.000 2.368 256 S HA -0.186 4.282 4.470 -0.003 0.000 0.225 256 S C 1.956 176.623 174.600 0.112 0.000 1.030 256 S CA 1.471 59.748 58.200 0.129 0.000 0.999 256 S CB -0.057 63.191 63.200 0.080 0.000 0.844 256 S HN 0.347 nan 8.310 nan 0.000 0.459 257 K N -0.318 120.154 120.400 0.120 0.000 2.148 257 K HA -0.025 4.293 4.320 -0.003 0.000 0.204 257 K C 1.635 178.222 176.600 -0.022 0.000 1.050 257 K CA 1.307 57.615 56.287 0.035 0.000 0.942 257 K CB -0.266 32.240 32.500 0.010 0.000 0.724 257 K HN 0.336 nan 8.250 nan 0.000 0.446 258 F N 1.825 121.746 119.950 -0.049 0.000 2.206 258 F HA -0.142 4.383 4.527 -0.003 0.000 0.298 258 F C 1.920 177.565 175.800 -0.259 0.000 1.090 258 F CA 1.179 59.063 58.000 -0.194 0.000 1.323 258 F CB -0.209 38.581 39.000 -0.351 0.000 1.028 258 F HN -0.005 nan 8.300 nan 0.000 0.492 259 D N 0.126 120.546 120.400 0.034 0.000 2.116 259 D HA -0.188 4.451 4.640 -0.003 0.000 0.193 259 D C 1.853 178.153 176.300 -0.000 0.000 0.998 259 D CA 1.217 55.237 54.000 0.034 0.000 0.836 259 D CB -0.603 40.261 40.800 0.106 0.000 0.951 259 D HN 0.185 nan 8.370 nan 0.000 0.449 260 N N 0.381 119.077 118.700 -0.006 0.000 2.192 260 N HA -0.126 4.613 4.740 -0.003 0.000 0.188 260 N C 1.954 177.433 175.510 -0.052 0.000 1.013 260 N CA 0.615 53.648 53.050 -0.027 0.000 0.863 260 N CB -0.175 38.292 38.487 -0.033 0.000 0.990 260 N HN 0.366 nan 8.380 nan 0.000 0.430 261 I N -0.332 120.187 120.570 -0.086 0.000 2.703 261 I HA -0.035 4.133 4.170 -0.003 0.000 0.259 261 I C 1.695 177.773 176.117 -0.064 0.000 1.151 261 I CA 0.492 61.734 61.300 -0.096 0.000 1.470 261 I CB 0.099 38.001 38.000 -0.164 0.000 1.112 261 I HN -0.012 nan 8.210 nan 0.000 0.437 262 L N -0.290 120.899 121.223 -0.057 0.000 2.357 262 L HA 0.133 4.471 4.340 -0.003 0.000 0.211 262 L C 1.210 178.073 176.870 -0.012 0.000 1.075 262 L CA 0.377 55.198 54.840 -0.032 0.000 0.830 262 L CB 0.059 42.091 42.059 -0.045 0.000 0.996 262 L HN 0.003 nan 8.230 nan 0.000 0.467 263 K N 0.881 121.278 120.400 -0.006 0.000 2.143 263 K HA 0.066 4.385 4.320 -0.003 0.000 0.272 263 K C -0.520 176.081 176.600 0.002 0.000 1.001 263 K CA -0.219 56.074 56.287 0.010 0.000 0.915 263 K CB 1.022 33.540 32.500 0.030 0.000 1.047 263 K HN 0.015 nan 8.250 nan 0.000 0.458 264 D N 1.601 122.003 120.400 0.003 0.000 2.811 264 D HA -0.170 4.468 4.640 -0.003 0.000 0.231 264 D C -0.374 175.921 176.300 -0.007 0.000 1.157 264 D CA 1.240 55.239 54.000 -0.001 0.000 0.716 264 D CB -0.177 40.624 40.800 0.001 0.000 1.077 264 D HN 0.384 nan 8.370 nan 0.000 0.428 265 K N -0.902 119.492 120.400 -0.011 0.000 2.210 265 K HA 0.529 4.847 4.320 -0.003 0.000 0.236 265 K C 1.485 178.075 176.600 -0.016 0.000 1.016 265 K CA -0.515 55.763 56.287 -0.016 0.000 0.913 265 K CB 0.867 33.354 32.500 -0.021 0.000 1.141 265 K HN -0.165 nan 8.250 nan 0.000 0.462 266 T N -0.223 114.319 114.554 -0.019 0.000 3.044 266 T HA 0.335 4.684 4.350 -0.003 0.000 0.237 266 T C 0.667 175.352 174.700 -0.026 0.000 1.001 266 T CA 0.361 62.449 62.100 -0.020 0.000 1.160 266 T CB 0.304 69.161 68.868 -0.018 0.000 0.889 266 T HN 0.331 nan 8.240 nan 0.000 0.442 267 I N 1.778 122.332 120.570 -0.028 0.000 2.418 267 I HA 0.425 4.593 4.170 -0.003 0.000 0.287 267 I C -0.973 175.124 176.117 -0.033 0.000 1.008 267 I CA -0.854 60.426 61.300 -0.033 0.000 1.104 267 I CB 2.272 40.252 38.000 -0.033 0.000 1.264 267 I HN 0.095 nan 8.210 nan 0.000 0.438 268 I N 5.861 126.410 120.570 -0.036 0.000 2.441 268 I HA 0.084 4.252 4.170 -0.003 0.000 0.287 268 I C 0.706 176.802 176.117 -0.035 0.000 1.049 268 I CA -0.118 61.162 61.300 -0.034 0.000 1.381 268 I CB 0.567 38.550 38.000 -0.027 0.000 1.409 268 I HN 0.550 nan 8.210 nan 0.000 0.523 269 N N 6.341 125.017 118.700 -0.039 0.000 2.401 269 N HA 0.011 4.749 4.740 -0.003 0.000 0.255 269 N C 0.616 176.103 175.510 -0.038 0.000 1.110 269 N CA 0.274 53.300 53.050 -0.040 0.000 0.949 269 N CB 1.145 39.605 38.487 -0.046 0.000 1.110 269 N HN 0.676 nan 8.380 nan 0.000 0.490 270 Q N 2.421 122.204 119.800 -0.029 0.000 2.079 270 Q HA -0.130 4.208 4.340 -0.003 0.000 0.200 270 Q C 0.863 176.852 176.000 -0.018 0.000 0.974 270 Q CA 1.189 56.981 55.803 -0.019 0.000 0.840 270 Q CB 0.351 29.081 28.738 -0.015 0.000 0.898 270 Q HN 0.629 nan 8.270 nan 0.000 0.430 271 Q N 0.528 120.312 119.800 -0.026 0.000 2.119 271 Q HA -0.134 4.204 4.340 -0.003 0.000 0.201 271 Q C 1.530 177.503 176.000 -0.044 0.000 0.972 271 Q CA 1.112 56.898 55.803 -0.029 0.000 0.847 271 Q CB -0.158 28.561 28.738 -0.032 0.000 0.903 271 Q HN 0.425 nan 8.270 nan 0.000 0.433 272 D N 0.472 120.838 120.400 -0.058 0.000 2.117 272 D HA -0.115 4.523 4.640 -0.003 0.000 0.198 272 D C 2.007 178.241 176.300 -0.110 0.000 0.982 272 D CA 0.501 54.450 54.000 -0.085 0.000 0.828 272 D CB -0.158 40.586 40.800 -0.093 0.000 0.967 272 D HN 0.101 nan 8.370 nan 0.000 0.464 273 L N 1.059 122.230 121.223 -0.087 0.000 2.046 273 L HA -0.115 4.224 4.340 -0.003 0.000 0.208 273 L C 2.261 179.125 176.870 -0.011 0.000 1.077 273 L CA 1.522 56.315 54.840 -0.078 0.000 0.747 273 L CB -0.163 41.889 42.059 -0.012 0.000 0.896 273 L HN -0.122 nan 8.230 nan 0.000 0.432 274 R N -0.985 119.524 120.500 0.016 0.000 2.097 274 R HA -0.238 4.101 4.340 -0.003 0.000 0.236 274 R C 2.299 178.643 176.300 0.074 0.000 1.135 274 R CA 1.837 57.973 56.100 0.060 0.000 0.934 274 R CB -0.763 29.564 30.300 0.045 0.000 0.846 274 R HN 0.488 nan 8.270 nan 0.000 0.431 275 Q N 1.203 121.003 119.800 0.000 0.000 2.045 275 Q HA -0.213 4.125 4.340 -0.003 0.000 0.206 275 Q C 2.053 178.053 176.000 -0.002 0.000 0.991 275 Q CA 1.754 57.537 55.803 -0.034 0.000 0.851 275 Q CB -0.277 28.411 28.738 -0.083 0.000 0.911 275 Q HN 0.452 nan 8.270 nan 0.000 0.418 276 I N 0.267 120.797 120.570 -0.067 0.000 2.252 276 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 276 I C 2.047 178.237 176.117 0.123 0.000 1.102 276 I CA 1.157 62.398 61.300 -0.098 0.000 1.385 276 I CB -0.037 37.707 38.000 -0.426 0.000 1.064 276 I HN 0.108 nan 8.210 nan 0.000 0.414 277 S N -0.161 115.652 115.700 0.189 0.000 2.423 277 S HA -0.222 4.247 4.470 -0.003 0.000 0.231 277 S C 1.384 176.151 174.600 0.280 0.000 1.014 277 S CA 0.977 59.404 58.200 0.378 0.000 0.965 277 S CB -0.459 62.939 63.200 0.331 0.000 0.785 277 S HN 0.631 nan 8.310 nan 0.000 0.495 278 W N 3.174 124.501 121.300 0.045 0.000 2.308 278 W HA -0.124 4.534 4.660 -0.003 0.000 0.301 278 W C 1.187 177.717 176.519 0.019 0.000 1.220 278 W CA 1.193 58.526 57.345 -0.020 0.000 1.240 278 W CB -0.174 29.204 29.460 -0.137 0.000 1.142 278 W HN 0.265 nan 8.180 nan 0.000 0.521 279 N N -0.000 118.917 118.700 0.362 0.000 2.313 279 N HA 0.226 4.964 4.740 -0.003 0.000 0.207 279 N C 0.227 175.855 175.510 0.197 0.000 1.141 279 N CA 1.263 54.477 53.050 0.273 0.000 0.830 279 N CB 0.175 38.794 38.487 0.219 0.000 1.008 279 N HN 0.121 nan 8.380 nan 0.000 0.481 280 G N 0.775 109.690 108.800 0.190 0.000 2.742 280 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.686 280 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.686 280 G C -1.244 173.750 174.900 0.157 0.000 1.220 280 G CA -0.950 44.236 45.100 0.143 0.000 0.783 280 G HN 0.119 nan 8.290 nan 0.000 0.646 281 I N 2.555 123.156 120.570 0.052 0.000 2.436 281 I HA 0.373 4.542 4.170 -0.003 0.000 0.289 281 I C -2.147 173.817 176.117 -0.254 0.000 1.010 281 I CA -2.407 58.782 61.300 -0.184 0.000 1.098 281 I CB 2.724 40.718 38.000 -0.010 0.000 1.266 281 I HN 0.226 nan 8.210 nan 0.000 0.434 282 P HA 0.010 nan 4.420 nan 0.000 0.265 282 P C 0.437 177.604 177.300 -0.221 0.000 1.193 282 P CA -0.345 62.606 63.100 -0.248 0.000 0.765 282 P CB 0.503 32.067 31.700 -0.227 0.000 0.823 283 K N 2.947 123.242 120.400 -0.176 0.000 2.160 283 K HA -0.194 4.124 4.320 -0.003 0.000 0.206 283 K C 1.493 177.968 176.600 -0.208 0.000 1.047 283 K CA 1.644 57.823 56.287 -0.180 0.000 0.930 283 K CB -0.808 31.605 32.500 -0.145 0.000 0.720 283 K HN 0.243 nan 8.250 nan 0.000 0.450 284 I N 1.577 121.992 120.570 -0.257 0.000 2.454 284 I HA -0.229 3.940 4.170 -0.003 0.000 0.254 284 I C 1.625 177.539 176.117 -0.338 0.000 1.156 284 I CA 1.541 62.644 61.300 -0.328 0.000 1.433 284 I CB -0.081 37.654 38.000 -0.440 0.000 1.082 284 I HN 0.287 nan 8.210 nan 0.000 0.432 285 H N -1.803 117.167 119.070 -0.167 0.000 2.654 285 H HA 0.186 4.740 4.556 -0.003 0.000 0.264 285 H C 2.155 177.420 175.328 -0.105 0.000 0.954 285 H CA -0.097 55.869 56.048 -0.136 0.000 1.199 285 H CB 0.273 29.909 29.762 -0.211 0.000 1.446 285 H HN 0.093 nan 8.280 nan 0.000 0.516 286 R N 0.646 121.096 120.500 -0.082 0.000 2.083 286 R HA -0.111 4.227 4.340 -0.003 0.000 0.237 286 R C -0.795 175.417 176.300 -0.147 0.000 1.137 286 R CA 1.697 57.673 56.100 -0.207 0.000 0.951 286 R CB -1.002 28.979 30.300 -0.532 0.000 0.851 286 R HN 0.331 nan 8.270 nan 0.000 0.434 287 P HA -0.137 nan 4.420 nan 0.000 0.215 287 P C 1.436 178.768 177.300 0.052 0.000 1.157 287 P CA 1.128 64.259 63.100 0.052 0.000 0.868 287 P CB 0.014 31.703 31.700 -0.018 0.000 0.788 288 V N -0.470 119.473 119.914 0.048 0.000 2.307 288 V HA -0.190 3.928 4.120 -0.003 0.000 0.245 288 V C 2.508 178.705 176.094 0.172 0.000 1.045 288 V CA 1.730 64.074 62.300 0.074 0.000 1.024 288 V CB -1.192 30.673 31.823 0.070 0.000 0.651 288 V HN -0.063 nan 8.190 nan 0.000 0.449 289 V N -1.447 118.608 119.914 0.234 0.000 2.287 289 V HA -0.274 3.845 4.120 -0.003 0.000 0.248 289 V C 2.192 178.555 176.094 0.448 0.000 1.053 289 V CA 2.128 64.619 62.300 0.318 0.000 1.027 289 V CB -0.845 31.199 31.823 0.368 0.000 0.646 289 V HN 0.616 nan 8.190 nan 0.000 0.447 290 W N 0.958 122.415 121.300 0.261 0.000 2.318 290 W HA -0.165 4.493 4.660 -0.003 0.000 0.313 290 W C 2.578 179.303 176.519 0.342 0.000 1.221 290 W CA 1.607 59.169 57.345 0.361 0.000 1.266 290 W CB -0.811 28.991 29.460 0.570 0.000 1.150 290 W HN 0.214 nan 8.180 nan 0.000 0.496 291 K N -0.362 120.343 120.400 0.509 0.000 2.097 291 K HA -0.139 4.180 4.320 -0.003 0.000 0.206 291 K C 2.021 178.772 176.600 0.252 0.000 1.049 291 K CA 1.407 57.907 56.287 0.355 0.000 0.933 291 K CB -0.768 31.859 32.500 0.211 0.000 0.717 291 K HN 0.185 nan 8.250 nan 0.000 0.442 292 L N 0.798 122.133 121.223 0.186 0.000 2.056 292 L HA -0.169 4.170 4.340 -0.003 0.000 0.207 292 L C 2.323 179.258 176.870 0.109 0.000 1.078 292 L CA 1.070 55.971 54.840 0.102 0.000 0.749 292 L CB -0.361 41.751 42.059 0.088 0.000 0.901 292 L HN 0.151 nan 8.230 nan 0.000 0.433 293 L N -0.643 120.676 121.223 0.160 0.000 2.093 293 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 293 L C 2.336 179.262 176.870 0.094 0.000 1.085 293 L CA 1.116 56.026 54.840 0.116 0.000 0.755 293 L CB -0.189 41.945 42.059 0.124 0.000 0.904 293 L HN 0.240 nan 8.230 nan 0.000 0.435 294 I N -0.083 120.571 120.570 0.140 0.000 3.444 294 I HA -0.049 4.119 4.170 -0.003 0.000 0.287 294 I C 1.230 177.413 176.117 0.110 0.000 1.302 294 I CA 0.679 62.049 61.300 0.117 0.000 1.368 294 I CB -0.205 37.890 38.000 0.158 0.000 1.048 294 I HN 0.465 nan 8.210 nan 0.000 0.487 295 G N 0.329 109.188 108.800 0.099 0.000 2.137 295 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.237 295 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.237 295 G C 0.392 175.344 174.900 0.086 0.000 1.002 295 G CA 0.514 45.650 45.100 0.058 0.000 0.702 295 G HN 0.477 nan 8.290 nan 0.000 0.515 296 Y N -0.186 120.117 120.300 0.006 0.000 2.222 296 Y HA 0.595 5.144 4.550 -0.003 0.000 0.290 296 Y C 1.473 177.296 175.900 -0.130 0.000 1.123 296 Y CA 0.811 58.934 58.100 0.039 0.000 1.120 296 Y CB -0.182 38.364 38.460 0.143 0.000 1.060 296 Y HN 0.335 nan 8.280 nan 0.000 0.508 297 L N 3.565 124.673 121.223 -0.192 0.000 2.367 297 L HA 0.381 4.719 4.340 -0.003 0.000 0.275 297 L C -2.601 174.031 176.870 -0.396 0.000 1.129 297 L CA -2.064 52.549 54.840 -0.377 0.000 0.839 297 L CB 0.339 42.325 42.059 -0.122 0.000 1.133 297 L HN 0.024 nan 8.230 nan 0.000 0.453 298 P HA -0.010 nan 4.420 nan 0.000 0.266 298 P C 0.837 178.016 177.300 -0.202 0.000 1.195 298 P CA -0.175 62.691 63.100 -0.391 0.000 0.768 298 P CB 0.543 32.009 31.700 -0.390 0.000 0.838 299 V N 0.062 119.888 119.914 -0.147 0.000 2.626 299 V HA -0.095 4.023 4.120 -0.003 0.000 0.252 299 V C 0.949 176.998 176.094 -0.076 0.000 1.067 299 V CA 1.163 63.410 62.300 -0.088 0.000 1.081 299 V CB -1.073 30.711 31.823 -0.066 0.000 0.686 299 V HN 0.480 nan 8.190 nan 0.000 0.468 300 N N 2.314 120.962 118.700 -0.087 0.000 2.405 300 N HA 0.048 4.786 4.740 -0.003 0.000 0.260 300 N C 1.306 176.779 175.510 -0.062 0.000 1.152 300 N CA 0.927 53.938 53.050 -0.065 0.000 0.948 300 N CB 1.475 39.925 38.487 -0.061 0.000 1.111 300 N HN 0.620 nan 8.380 nan 0.000 0.485 301 T N 1.353 115.880 114.554 -0.044 0.000 2.915 301 T HA -0.174 4.174 4.350 -0.003 0.000 0.269 301 T C 1.564 176.248 174.700 -0.026 0.000 1.071 301 T CA 1.063 63.142 62.100 -0.035 0.000 1.132 301 T CB -0.078 68.776 68.868 -0.024 0.000 0.878 301 T HN 0.668 nan 8.240 nan 0.000 0.479 302 K N 0.910 121.296 120.400 -0.023 0.000 2.217 302 K HA 0.024 4.343 4.320 -0.003 0.000 0.202 302 K C 2.090 178.684 176.600 -0.010 0.000 1.051 302 K CA 0.337 56.616 56.287 -0.013 0.000 0.952 302 K CB -0.145 32.349 32.500 -0.010 0.000 0.736 302 K HN 0.159 nan 8.250 nan 0.000 0.453 303 R N 1.396 121.884 120.500 -0.021 0.000 2.280 303 R HA 0.006 4.345 4.340 -0.003 0.000 0.207 303 R C 1.948 178.255 176.300 0.013 0.000 1.043 303 R CA 0.787 56.880 56.100 -0.011 0.000 1.006 303 R CB -0.236 30.038 30.300 -0.043 0.000 0.885 303 R HN 0.522 nan 8.270 nan 0.000 0.467 304 Q N 0.413 120.210 119.800 -0.006 0.000 2.049 304 Q HA -0.144 4.195 4.340 -0.003 0.000 0.198 304 Q C 1.981 178.016 176.000 0.057 0.000 0.971 304 Q CA 1.307 57.112 55.803 0.003 0.000 0.833 304 Q CB 0.006 28.728 28.738 -0.027 0.000 0.896 304 Q HN 0.404 nan 8.270 nan 0.000 0.434 305 E N 0.057 120.279 120.200 0.037 0.000 2.058 305 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 305 E C 1.945 178.574 176.600 0.048 0.000 0.997 305 E CA 1.399 57.823 56.400 0.040 0.000 0.801 305 E CB -0.270 29.446 29.700 0.027 0.000 0.746 305 E HN 0.381 nan 8.360 nan 0.000 0.450 306 G N -0.070 108.760 108.800 0.050 0.000 2.422 306 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.218 306 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.218 306 G C 1.344 176.271 174.900 0.044 0.000 1.140 306 G CA 0.551 45.676 45.100 0.041 0.000 0.775 306 G HN 0.380 nan 8.290 nan 0.000 0.545 307 F N 1.260 121.165 119.950 -0.074 0.000 2.075 307 F HA -0.007 4.518 4.527 -0.003 0.000 0.297 307 F C 2.451 178.177 175.800 -0.123 0.000 1.113 307 F CA 1.336 59.263 58.000 -0.121 0.000 1.218 307 F CB -0.225 38.669 39.000 -0.177 0.000 0.984 307 F HN 0.036 nan 8.300 nan 0.000 0.472 308 L N 0.018 121.216 121.223 -0.042 0.000 2.046 308 L HA -0.259 4.079 4.340 -0.003 0.000 0.208 308 L C 2.627 179.468 176.870 -0.050 0.000 1.077 308 L CA 1.794 56.594 54.840 -0.068 0.000 0.747 308 L CB -0.935 41.165 42.059 0.067 0.000 0.896 308 L HN 0.317 nan 8.230 nan 0.000 0.432 309 Q N 0.334 120.121 119.800 -0.022 0.000 2.061 309 Q HA -0.283 4.056 4.340 -0.003 0.000 0.204 309 Q C 2.386 178.373 176.000 -0.022 0.000 0.984 309 Q CA 1.910 57.717 55.803 0.006 0.000 0.846 309 Q CB -0.031 28.716 28.738 0.015 0.000 0.902 309 Q HN 0.330 nan 8.270 nan 0.000 0.421 310 R N -0.235 120.201 120.500 -0.106 0.000 2.075 310 R HA -0.131 4.208 4.340 -0.003 0.000 0.232 310 R C 1.952 178.175 176.300 -0.129 0.000 1.126 310 R CA 1.418 57.443 56.100 -0.125 0.000 0.963 310 R CB 0.088 30.279 30.300 -0.182 0.000 0.858 310 R HN 0.049 nan 8.270 nan 0.000 0.435 311 K N 0.612 120.837 120.400 -0.291 0.000 2.097 311 K HA -0.104 4.214 4.320 -0.003 0.000 0.205 311 K C 2.167 178.982 176.600 0.359 0.000 1.050 311 K CA 1.364 57.572 56.287 -0.132 0.000 0.938 311 K CB -0.237 32.013 32.500 -0.417 0.000 0.718 311 K HN 0.271 nan 8.250 nan 0.000 0.442 312 R N 0.833 121.483 120.500 0.249 0.000 2.115 312 R HA -0.084 4.254 4.340 -0.003 0.000 0.226 312 R C 2.250 178.727 176.300 0.295 0.000 1.100 312 R CA 1.300 57.592 56.100 0.320 0.000 0.980 312 R CB -0.117 30.319 30.300 0.226 0.000 0.875 312 R HN 0.038 nan 8.270 nan 0.000 0.445 313 K N 1.332 121.848 120.400 0.194 0.000 2.155 313 K HA -0.149 4.169 4.320 -0.003 0.000 0.203 313 K C 1.811 178.515 176.600 0.172 0.000 1.052 313 K CA 1.544 57.922 56.287 0.151 0.000 0.948 313 K CB 0.054 32.608 32.500 0.089 0.000 0.728 313 K HN 0.130 nan 8.250 nan 0.000 0.448 314 E N -0.914 119.425 120.200 0.230 0.000 2.077 314 E HA -0.244 4.105 4.350 -0.003 0.000 0.193 314 E C 1.794 178.573 176.600 0.298 0.000 0.989 314 E CA 1.087 57.653 56.400 0.276 0.000 0.800 314 E CB -0.305 29.614 29.700 0.365 0.000 0.746 314 E HN 0.486 nan 8.360 nan 0.000 0.452 315 Y N 1.296 121.754 120.300 0.264 0.000 2.145 315 Y HA -0.173 4.375 4.550 -0.003 0.000 0.286 315 Y C 2.227 178.129 175.900 0.002 0.000 1.145 315 Y CA 1.984 60.105 58.100 0.034 0.000 1.148 315 Y CB -0.119 38.377 38.460 0.059 0.000 0.981 315 Y HN -0.078 nan 8.280 nan 0.000 0.507 316 R N 0.148 120.681 120.500 0.056 0.000 2.083 316 R HA -0.184 4.154 4.340 -0.003 0.000 0.237 316 R C 1.826 178.096 176.300 -0.051 0.000 1.137 316 R CA 1.722 57.807 56.100 -0.024 0.000 0.951 316 R CB -0.438 29.914 30.300 0.086 0.000 0.851 316 R HN 0.391 nan 8.270 nan 0.000 0.434 317 D N 0.006 120.408 120.400 0.003 0.000 2.144 317 D HA -0.099 4.539 4.640 -0.003 0.000 0.199 317 D C 1.913 178.190 176.300 -0.039 0.000 0.984 317 D CA 1.407 55.411 54.000 0.006 0.000 0.834 317 D CB -0.190 40.630 40.800 0.033 0.000 0.955 317 D HN 0.117 nan 8.370 nan 0.000 0.465 318 S N 0.438 116.067 115.700 -0.118 0.000 2.402 318 S HA -0.086 4.383 4.470 -0.003 0.000 0.229 318 S C 1.893 176.345 174.600 -0.246 0.000 1.021 318 S CA 0.262 58.340 58.200 -0.203 0.000 0.974 318 S CB -0.054 62.967 63.200 -0.299 0.000 0.800 318 S HN 0.099 nan 8.310 nan 0.000 0.484 319 L N 2.013 123.049 121.223 -0.311 0.000 2.017 319 L HA -0.003 4.335 4.340 -0.003 0.000 0.208 319 L C 2.370 179.248 176.870 0.013 0.000 1.073 319 L CA 1.677 56.414 54.840 -0.172 0.000 0.745 319 L CB -0.888 41.081 42.059 -0.151 0.000 0.894 319 L HN 0.240 nan 8.230 nan 0.000 0.432 320 K N -1.356 119.057 120.400 0.021 0.000 2.032 320 K HA -0.278 4.041 4.320 -0.003 0.000 0.209 320 K C 2.297 178.930 176.600 0.056 0.000 1.048 320 K CA 1.865 58.193 56.287 0.067 0.000 0.927 320 K CB -0.216 32.313 32.500 0.049 0.000 0.712 320 K HN 0.442 nan 8.250 nan 0.000 0.441 321 H N -0.380 118.649 119.070 -0.069 0.000 2.353 321 H HA -0.056 4.498 4.556 -0.003 0.000 0.300 321 H C 1.650 176.907 175.328 -0.118 0.000 1.090 321 H CA 2.385 58.389 56.048 -0.074 0.000 1.327 321 H CB -0.112 29.600 29.762 -0.084 0.000 1.383 321 H HN 0.175 nan 8.280 nan 0.000 0.508 322 T N -0.183 114.290 114.554 -0.135 0.000 2.788 322 T HA -0.141 4.208 4.350 -0.003 0.000 0.268 322 T C 0.295 174.722 174.700 -0.456 0.000 1.044 322 T CA 1.248 63.094 62.100 -0.424 0.000 1.139 322 T CB -0.230 68.227 68.868 -0.686 0.000 0.867 322 T HN 0.237 nan 8.240 nan 0.000 0.454 323 F N 2.363 122.313 119.950 0.000 0.000 2.732 323 F HA 0.463 4.988 4.527 -0.003 0.000 0.312 323 F C 0.733 176.501 175.800 -0.053 0.000 1.240 323 F CA -0.835 57.146 58.000 -0.032 0.000 1.211 323 F CB 0.158 39.130 39.000 -0.046 0.000 1.331 323 F HN 0.058 nan 8.300 nan 0.000 0.537 324 S N -2.191 113.517 115.700 0.013 0.000 2.643 324 S HA 0.301 4.770 4.470 -0.003 0.000 0.270 324 S C -0.094 174.459 174.600 -0.079 0.000 1.166 324 S CA -0.848 57.332 58.200 -0.034 0.000 0.815 324 S CB 1.468 64.628 63.200 -0.066 0.000 1.139 324 S HN 0.019 nan 8.310 nan 0.000 0.472 325 D N 0.658 121.011 120.400 -0.079 0.000 2.371 325 D HA 0.076 4.715 4.640 -0.003 0.000 0.221 325 D C 1.460 177.694 176.300 -0.110 0.000 0.986 325 D CA 0.667 54.617 54.000 -0.083 0.000 0.899 325 D CB 0.012 40.776 40.800 -0.059 0.000 0.902 325 D HN 0.377 nan 8.370 nan 0.000 0.530 326 Q N -0.477 119.216 119.800 -0.178 0.000 2.369 326 Q HA -0.057 4.281 4.340 -0.003 0.000 0.206 326 Q C 0.566 176.431 176.000 -0.225 0.000 0.963 326 Q CA 0.743 56.397 55.803 -0.249 0.000 0.894 326 Q CB -0.129 28.340 28.738 -0.448 0.000 0.965 326 Q HN 0.536 nan 8.270 nan 0.000 0.475 327 H N -0.159 118.731 119.070 -0.300 0.000 2.505 327 H HA 0.323 4.877 4.556 -0.003 0.000 0.338 327 H C -0.967 174.307 175.328 -0.090 0.000 1.057 327 H CA -0.319 55.634 56.048 -0.159 0.000 1.202 327 H CB 1.466 31.138 29.762 -0.150 0.000 1.466 327 H HN -0.095 nan 8.280 nan 0.000 0.499 328 S N 5.308 120.710 115.700 -0.497 0.000 2.416 328 S HA 0.140 4.608 4.470 -0.003 0.000 0.287 328 S C 0.181 174.365 174.600 -0.693 0.000 1.139 328 S CA -0.778 57.164 58.200 -0.429 0.000 1.058 328 S CB 0.050 63.114 63.200 -0.226 0.000 0.967 328 S HN 0.737 nan 8.310 nan 0.000 0.495 329 R N 3.497 123.727 120.500 -0.450 0.000 2.538 329 R HA -0.021 4.317 4.340 -0.003 0.000 0.282 329 R C -0.432 175.844 176.300 -0.041 0.000 1.009 329 R CA 0.060 56.029 56.100 -0.219 0.000 1.063 329 R CB 0.262 30.443 30.300 -0.199 0.000 0.945 329 R HN 0.590 nan 8.270 nan 0.000 0.414 330 D N 5.176 125.717 120.400 0.234 0.000 2.393 330 D HA 0.043 4.682 4.640 -0.003 0.000 0.232 330 D C 0.911 177.390 176.300 0.297 0.000 1.192 330 D CA -0.137 54.015 54.000 0.253 0.000 0.882 330 D CB 0.499 41.493 40.800 0.323 0.000 1.038 330 D HN 0.597 nan 8.370 nan 0.000 0.499 331 I N 5.088 125.759 120.570 0.169 0.000 2.233 331 I HA -0.088 4.081 4.170 -0.003 0.000 0.243 331 I C -0.717 175.554 176.117 0.257 0.000 1.093 331 I CA 0.417 61.822 61.300 0.174 0.000 1.380 331 I CB -0.848 37.187 38.000 0.059 0.000 1.067 331 I HN 0.374 nan 8.210 nan 0.000 0.413 332 P HA -0.146 nan 4.420 nan 0.000 0.216 332 P C 1.602 179.074 177.300 0.287 0.000 1.153 332 P CA 1.622 64.863 63.100 0.235 0.000 0.858 332 P CB -0.132 31.677 31.700 0.181 0.000 0.789 333 T N -1.570 113.177 114.554 0.321 0.000 2.770 333 T HA -0.156 4.192 4.350 -0.003 0.000 0.263 333 T C 1.430 176.342 174.700 0.353 0.000 1.039 333 T CA 0.782 63.092 62.100 0.349 0.000 1.142 333 T CB -0.961 68.144 68.868 0.395 0.000 0.868 333 T HN 0.235 nan 8.240 nan 0.000 0.435 334 W N 1.815 123.263 121.300 0.247 0.000 2.321 334 W HA -0.250 4.409 4.660 -0.003 0.000 0.306 334 W C 2.222 178.768 176.519 0.046 0.000 1.217 334 W CA 1.863 59.232 57.345 0.040 0.000 1.257 334 W CB -0.616 28.754 29.460 -0.150 0.000 1.145 334 W HN 0.437 nan 8.180 nan 0.000 0.509 335 H N 0.389 119.582 119.070 0.205 0.000 2.395 335 H HA -0.162 4.393 4.556 -0.003 0.000 0.299 335 H C 2.219 177.544 175.328 -0.005 0.000 1.070 335 H CA 2.557 58.665 56.048 0.101 0.000 1.356 335 H CB -0.463 29.386 29.762 0.145 0.000 1.401 335 H HN 0.090 nan 8.280 nan 0.000 0.524 336 Q N 0.463 120.237 119.800 -0.044 0.000 2.084 336 Q HA -0.069 4.270 4.340 -0.003 0.000 0.202 336 Q C 2.168 178.002 176.000 -0.278 0.000 0.978 336 Q CA 1.955 57.704 55.803 -0.090 0.000 0.844 336 Q CB -0.386 28.434 28.738 0.136 0.000 0.898 336 Q HN 0.664 nan 8.270 nan 0.000 0.426 337 I N -0.015 120.275 120.570 -0.467 0.000 2.252 337 I HA -0.215 3.953 4.170 -0.003 0.000 0.245 337 I C 2.356 178.192 176.117 -0.467 0.000 1.102 337 I CA 1.271 62.157 61.300 -0.689 0.000 1.385 337 I CB -0.306 37.284 38.000 -0.684 0.000 1.064 337 I HN 0.343 nan 8.210 nan 0.000 0.414 338 E N 1.342 121.266 120.200 -0.461 0.000 2.070 338 E HA -0.253 4.095 4.350 -0.003 0.000 0.197 338 E C 2.191 178.628 176.600 -0.272 0.000 1.004 338 E CA 1.826 58.005 56.400 -0.368 0.000 0.805 338 E CB -0.100 29.434 29.700 -0.277 0.000 0.744 338 E HN 0.647 nan 8.360 nan 0.000 0.451 339 I N -1.977 118.402 120.570 -0.318 0.000 3.111 339 I HA -0.054 4.114 4.170 -0.003 0.000 0.272 339 I C 0.834 176.862 176.117 -0.149 0.000 1.268 339 I CA 0.897 62.058 61.300 -0.232 0.000 1.467 339 I CB 0.014 37.839 38.000 -0.292 0.000 1.087 339 I HN -0.110 nan 8.210 nan 0.000 0.467 340 D N 1.756 122.065 120.400 -0.152 0.000 2.216 340 D HA 0.095 4.734 4.640 -0.003 0.000 0.208 340 D C 2.321 178.563 176.300 -0.097 0.000 0.960 340 D CA 0.924 54.876 54.000 -0.080 0.000 0.861 340 D CB 0.078 40.882 40.800 0.008 0.000 0.985 340 D HN 0.376 nan 8.370 nan 0.000 0.493 341 I N 1.460 121.945 120.570 -0.142 0.000 2.151 341 I HA -0.214 3.955 4.170 -0.003 0.000 0.243 341 I C -0.762 175.299 176.117 -0.093 0.000 1.080 341 I CA 1.252 62.476 61.300 -0.126 0.000 1.339 341 I CB -1.088 36.816 38.000 -0.160 0.000 1.039 341 I HN 0.028 nan 8.210 nan 0.000 0.409 342 P HA -0.063 nan 4.420 nan 0.000 0.237 342 P C 0.882 178.132 177.300 -0.082 0.000 1.178 342 P CA 1.117 64.173 63.100 -0.073 0.000 0.766 342 P CB -0.069 31.590 31.700 -0.069 0.000 0.876 343 R N -1.171 119.277 120.500 -0.087 0.000 2.427 343 R HA 0.201 4.539 4.340 -0.003 0.000 0.262 343 R C -0.058 176.177 176.300 -0.109 0.000 0.943 343 R CA 0.146 56.191 56.100 -0.093 0.000 1.081 343 R CB 0.110 30.368 30.300 -0.070 0.000 1.166 343 R HN 0.076 nan 8.270 nan 0.000 0.534 344 T N 2.118 116.599 114.554 -0.122 0.000 2.744 344 T HA 0.119 4.467 4.350 -0.003 0.000 0.291 344 T C -0.026 174.522 174.700 -0.253 0.000 0.957 344 T CA -0.602 61.391 62.100 -0.178 0.000 1.002 344 T CB 0.809 69.564 68.868 -0.188 0.000 0.919 344 T HN 0.246 nan 8.240 nan 0.000 0.468 345 N N 2.978 121.509 118.700 -0.282 0.000 2.686 345 N HA -0.125 4.613 4.740 -0.003 0.000 0.261 345 N C -2.215 173.203 175.510 -0.153 0.000 1.001 345 N CA 0.032 52.922 53.050 -0.267 0.000 0.764 345 N CB -0.740 37.422 38.487 -0.542 0.000 0.898 345 N HN 0.460 nan 8.380 nan 0.000 0.544 346 P HA -0.113 nan 4.420 nan 0.000 0.219 346 P C 0.735 177.812 177.300 -0.372 0.000 1.146 346 P CA 1.321 64.218 63.100 -0.339 0.000 0.808 346 P CB 0.106 31.498 31.700 -0.514 0.000 0.779 347 H N -1.507 117.556 119.070 -0.012 0.000 2.519 347 H HA 0.300 4.854 4.556 -0.003 0.000 0.289 347 H C 0.567 175.907 175.328 0.020 0.000 1.040 347 H CA -0.065 55.980 56.048 -0.006 0.000 1.165 347 H CB -0.033 29.720 29.762 -0.015 0.000 1.462 347 H HN 0.221 nan 8.280 nan 0.000 0.555 348 I N 1.838 122.480 120.570 0.119 0.000 2.382 348 I HA 0.153 4.321 4.170 -0.003 0.000 0.285 348 I C -1.720 174.466 176.117 0.116 0.000 1.007 348 I CA -2.092 59.306 61.300 0.163 0.000 1.142 348 I CB 2.470 40.643 38.000 0.287 0.000 1.289 348 I HN -0.219 nan 8.210 nan 0.000 0.453 349 P HA -0.219 nan 4.420 nan 0.000 0.216 349 P C 1.793 178.953 177.300 -0.234 0.000 1.150 349 P CA 0.897 63.920 63.100 -0.128 0.000 0.843 349 P CB 0.289 31.936 31.700 -0.088 0.000 0.787 350 L N -1.136 120.062 121.223 -0.042 0.000 2.064 350 L HA -0.228 4.111 4.340 -0.003 0.000 0.216 350 L C 1.878 178.630 176.870 -0.196 0.000 1.077 350 L CA 1.971 56.803 54.840 -0.014 0.000 0.766 350 L CB -1.615 40.275 42.059 -0.283 0.000 0.890 350 L HN 0.044 nan 8.230 nan 0.000 0.435 351 Y N -1.210 119.107 120.300 0.029 0.000 2.583 351 Y HA -0.048 4.500 4.550 -0.003 0.000 0.293 351 Y C 2.146 177.998 175.900 -0.081 0.000 1.157 351 Y CA 0.475 58.565 58.100 -0.016 0.000 1.315 351 Y CB -0.288 38.143 38.460 -0.047 0.000 1.021 351 Y HN 0.356 nan 8.280 nan 0.000 0.536 352 Q N -1.057 118.671 119.800 -0.122 0.000 2.319 352 Q HA 0.127 4.465 4.340 -0.003 0.000 0.202 352 Q C -0.504 175.377 176.000 -0.198 0.000 0.896 352 Q CA -0.068 55.632 55.803 -0.173 0.000 0.942 352 Q CB 0.066 28.673 28.738 -0.218 0.000 1.083 352 Q HN 0.200 nan 8.270 nan 0.000 0.510 353 F N 0.938 120.874 119.950 -0.024 0.000 2.538 353 F HA 0.055 4.580 4.527 -0.003 0.000 0.371 353 F C 1.506 177.289 175.800 -0.029 0.000 1.087 353 F CA -0.282 57.703 58.000 -0.026 0.000 1.250 353 F CB 0.628 39.609 39.000 -0.031 0.000 1.110 353 F HN -0.157 nan 8.300 nan 0.000 0.570 354 K N 1.780 122.280 120.400 0.168 0.000 2.113 354 K HA -0.203 4.115 4.320 -0.003 0.000 0.208 354 K C 2.094 178.735 176.600 0.068 0.000 1.047 354 K CA 1.926 58.263 56.287 0.082 0.000 0.928 354 K CB -0.334 32.203 32.500 0.061 0.000 0.716 354 K HN 0.676 nan 8.250 nan 0.000 0.446 355 S N -0.998 114.753 115.700 0.086 0.000 2.383 355 S HA -0.104 4.364 4.470 -0.003 0.000 0.227 355 S C 2.078 176.711 174.600 0.055 0.000 1.026 355 S CA 1.276 59.499 58.200 0.039 0.000 0.981 355 S CB -0.656 62.537 63.200 -0.013 0.000 0.818 355 S HN 0.035 nan 8.310 nan 0.000 0.472 356 V N 2.344 122.312 119.914 0.090 0.000 2.358 356 V HA -0.164 3.954 4.120 -0.003 0.000 0.246 356 V C 2.902 178.948 176.094 -0.080 0.000 1.047 356 V CA 2.012 64.341 62.300 0.048 0.000 1.035 356 V CB -0.919 30.955 31.823 0.085 0.000 0.658 356 V HN 0.546 nan 8.190 nan 0.000 0.452 357 Q N -0.140 119.645 119.800 -0.026 0.000 2.124 357 Q HA -0.201 4.137 4.340 -0.003 0.000 0.202 357 Q C 2.129 178.079 176.000 -0.083 0.000 0.977 357 Q CA 1.554 57.319 55.803 -0.063 0.000 0.850 357 Q CB -0.262 28.453 28.738 -0.039 0.000 0.901 357 Q HN 0.614 nan 8.270 nan 0.000 0.429 358 N N -0.004 118.670 118.700 -0.043 0.000 2.216 358 N HA -0.058 4.680 4.740 -0.003 0.000 0.183 358 N C 1.817 177.320 175.510 -0.012 0.000 1.017 358 N CA 0.952 53.984 53.050 -0.029 0.000 0.861 358 N CB -0.188 38.297 38.487 -0.005 0.000 0.986 358 N HN 0.051 nan 8.380 nan 0.000 0.428 359 S N 1.264 116.959 115.700 -0.008 0.000 2.359 359 S HA 0.004 4.473 4.470 -0.003 0.000 0.224 359 S C 2.062 176.640 174.600 -0.036 0.000 1.035 359 S CA 0.729 58.947 58.200 0.029 0.000 1.018 359 S CB -0.238 63.016 63.200 0.090 0.000 0.876 359 S HN 0.262 nan 8.310 nan 0.000 0.448 360 L N 1.006 122.121 121.223 -0.181 0.000 2.141 360 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 360 L C 2.717 179.526 176.870 -0.102 0.000 1.094 360 L CA 1.096 55.825 54.840 -0.184 0.000 0.763 360 L CB -0.483 41.427 42.059 -0.248 0.000 0.908 360 L HN 0.333 nan 8.230 nan 0.000 0.437 361 Q N 0.661 120.382 119.800 -0.132 0.000 2.050 361 Q HA -0.189 4.149 4.340 -0.003 0.000 0.202 361 Q C 2.260 178.224 176.000 -0.060 0.000 0.980 361 Q CA 1.674 57.341 55.803 -0.226 0.000 0.840 361 Q CB 0.003 28.532 28.738 -0.350 0.000 0.898 361 Q HN 0.272 nan 8.270 nan 0.000 0.424 362 R N -0.265 120.294 120.500 0.098 0.000 2.080 362 R HA -0.102 4.237 4.340 -0.003 0.000 0.236 362 R C 2.431 178.893 176.300 0.269 0.000 1.137 362 R CA 1.761 58.030 56.100 0.281 0.000 0.943 362 R CB -0.580 29.910 30.300 0.316 0.000 0.846 362 R HN 0.345 nan 8.270 nan 0.000 0.431 363 I N 0.858 121.574 120.570 0.242 0.000 2.163 363 I HA -0.312 3.856 4.170 -0.003 0.000 0.243 363 I C 2.279 178.599 176.117 0.339 0.000 1.085 363 I CA 1.455 62.936 61.300 0.303 0.000 1.347 363 I CB -0.252 37.887 38.000 0.231 0.000 1.044 363 I HN 0.145 nan 8.210 nan 0.000 0.408 364 L N -1.094 120.265 121.223 0.226 0.000 2.131 364 L HA -0.199 4.139 4.340 -0.003 0.000 0.206 364 L C 2.607 179.663 176.870 0.309 0.000 1.087 364 L CA 1.052 56.041 54.840 0.249 0.000 0.767 364 L CB -0.558 41.548 42.059 0.077 0.000 0.917 364 L HN 0.245 nan 8.230 nan 0.000 0.441 365 Y N 0.251 120.615 120.300 0.108 0.000 2.220 365 Y HA -0.232 4.316 4.550 -0.003 0.000 0.291 365 Y C 2.307 178.295 175.900 0.148 0.000 1.129 365 Y CA 1.245 59.419 58.100 0.123 0.000 1.161 365 Y CB -0.099 38.435 38.460 0.125 0.000 0.997 365 Y HN 0.002 nan 8.280 nan 0.000 0.522 366 L N -0.358 120.907 121.223 0.070 0.000 2.012 366 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 366 L C 2.174 179.129 176.870 0.142 0.000 1.073 366 L CA 2.168 56.954 54.840 -0.091 0.000 0.748 366 L CB -1.307 40.583 42.059 -0.281 0.000 0.891 366 L HN 0.532 nan 8.230 nan 0.000 0.431 367 W N 0.217 121.718 121.300 0.334 0.000 2.317 367 W HA -0.290 4.369 4.660 -0.003 0.000 0.318 367 W C 2.437 179.112 176.519 0.260 0.000 1.227 367 W CA 2.963 60.537 57.345 0.381 0.000 1.269 367 W CB -0.582 28.995 29.460 0.194 0.000 1.155 367 W HN 0.260 nan 8.180 nan 0.000 0.484 368 A N 0.807 123.767 122.820 0.233 0.000 1.902 368 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 368 A C 2.079 179.554 177.584 -0.182 0.000 1.181 368 A CA 2.256 54.320 52.037 0.045 0.000 0.623 368 A CB -1.562 17.582 19.000 0.239 0.000 0.818 368 A HN 0.629 nan 8.150 nan 0.000 0.443 369 I N -3.646 116.744 120.570 -0.299 0.000 2.756 369 I HA -0.090 4.078 4.170 -0.003 0.000 0.262 369 I C 1.916 177.879 176.117 -0.257 0.000 1.225 369 I CA 1.294 62.418 61.300 -0.295 0.000 1.472 369 I CB -0.283 37.449 38.000 -0.447 0.000 1.094 369 I HN 0.128 nan 8.210 nan 0.000 0.454 370 R N -0.069 120.252 120.500 -0.297 0.000 2.297 370 R HA 0.108 4.447 4.340 -0.003 0.000 0.197 370 R C -0.240 175.585 176.300 -0.792 0.000 0.943 370 R CA 0.261 56.112 56.100 -0.414 0.000 1.038 370 R CB 0.033 30.151 30.300 -0.303 0.000 0.957 370 R HN 0.533 nan 8.270 nan 0.000 0.484 371 H N -0.589 118.176 119.070 -0.508 0.000 2.439 371 H HA 0.160 4.714 4.556 -0.003 0.000 0.230 371 H C -1.896 173.259 175.328 -0.289 0.000 1.420 371 H CA -1.713 54.032 56.048 -0.505 0.000 1.305 371 H CB 0.872 30.028 29.762 -1.009 0.000 1.667 371 H HN -0.011 nan 8.280 nan 0.000 0.515 372 P HA -0.151 nan 4.420 nan 0.000 0.223 372 P C 1.415 178.726 177.300 0.019 0.000 1.144 372 P CA 1.018 64.094 63.100 -0.041 0.000 0.783 372 P CB 0.335 32.010 31.700 -0.042 0.000 0.771 373 A N 0.428 123.266 122.820 0.030 0.000 2.067 373 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 373 A C 2.238 179.902 177.584 0.133 0.000 1.158 373 A CA 1.983 54.068 52.037 0.080 0.000 0.661 373 A CB -0.912 18.140 19.000 0.085 0.000 0.801 373 A HN 0.416 nan 8.150 nan 0.000 0.452 374 S N -2.549 113.240 115.700 0.149 0.000 2.564 374 S HA 0.461 4.930 4.470 -0.003 0.000 0.231 374 S C 1.347 176.064 174.600 0.195 0.000 1.067 374 S CA 0.978 59.306 58.200 0.214 0.000 0.908 374 S CB -0.671 62.731 63.200 0.336 0.000 0.809 374 S HN 1.896 nan 8.310 nan 0.000 0.491 375 G N 1.594 110.482 108.800 0.146 0.000 2.641 375 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.254 375 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.254 375 G C -0.457 174.631 174.900 0.313 0.000 1.315 375 G CA 0.039 45.247 45.100 0.179 0.000 0.907 375 G HN 0.885 nan 8.290 nan 0.000 0.572 376 Y N -0.092 120.340 120.300 0.219 0.000 2.319 376 Y HA 0.535 5.083 4.550 -0.003 0.000 0.328 376 Y C 0.388 176.384 175.900 0.160 0.000 1.133 376 Y CA -0.298 57.938 58.100 0.227 0.000 1.265 376 Y CB 1.036 39.603 38.460 0.179 0.000 1.218 376 Y HN 0.561 nan 8.280 nan 0.000 0.508 377 V N 6.498 125.973 119.914 -0.731 0.000 2.656 377 V HA 0.235 4.353 4.120 -0.003 0.000 0.307 377 V C -0.655 174.931 176.094 -0.847 0.000 1.051 377 V CA -1.229 60.767 62.300 -0.506 0.000 0.893 377 V CB 1.803 33.566 31.823 -0.100 0.000 0.999 377 V HN 0.757 nan 8.190 nan 0.000 0.426 378 Q N 2.141 121.682 119.800 -0.431 0.000 2.315 378 Q HA 0.358 4.697 4.340 -0.003 0.000 0.289 378 Q C 1.258 177.171 176.000 -0.145 0.000 1.044 378 Q CA 1.049 56.722 55.803 -0.217 0.000 0.920 378 Q CB 0.496 29.245 28.738 0.017 0.000 1.214 378 Q HN 1.220 nan 8.270 nan 0.000 0.392 379 G N 1.902 110.641 108.800 -0.102 0.000 2.259 379 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.217 379 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.217 379 G C 0.724 175.543 174.900 -0.134 0.000 1.001 379 G CA 0.100 45.167 45.100 -0.056 0.000 0.627 379 G HN 0.624 nan 8.290 nan 0.000 0.501 380 I N 2.676 123.064 120.570 -0.303 0.000 2.493 380 I HA -0.140 4.028 4.170 -0.003 0.000 0.254 380 I C 2.746 178.808 176.117 -0.092 0.000 1.160 380 I CA 1.523 62.626 61.300 -0.329 0.000 1.445 380 I CB -0.373 37.290 38.000 -0.561 0.000 1.086 380 I HN 0.527 nan 8.210 nan 0.000 0.433 381 N N 1.058 119.798 118.700 0.068 0.000 2.104 381 N HA -0.254 4.485 4.740 -0.003 0.000 0.190 381 N C 1.135 176.612 175.510 -0.056 0.000 1.024 381 N CA 2.049 55.135 53.050 0.059 0.000 0.853 381 N CB -0.914 37.631 38.487 0.097 0.000 1.008 381 N HN 0.373 nan 8.380 nan 0.000 0.424 382 D N 0.999 121.357 120.400 -0.071 0.000 2.097 382 D HA -0.039 4.599 4.640 -0.003 0.000 0.195 382 D C 2.122 178.365 176.300 -0.095 0.000 0.989 382 D CA 1.237 55.171 54.000 -0.110 0.000 0.827 382 D CB -0.197 40.555 40.800 -0.079 0.000 0.966 382 D HN 0.224 nan 8.370 nan 0.000 0.456 383 L N 0.334 121.531 121.223 -0.042 0.000 2.201 383 L HA -0.085 4.254 4.340 -0.003 0.000 0.212 383 L C 2.366 179.298 176.870 0.104 0.000 1.105 383 L CA 0.268 55.143 54.840 0.059 0.000 0.775 383 L CB -0.312 41.763 42.059 0.027 0.000 0.913 383 L HN 0.043 nan 8.230 nan 0.000 0.440 384 V N 0.183 120.123 119.914 0.045 0.000 2.626 384 V HA -0.226 3.893 4.120 -0.003 0.000 0.252 384 V C 2.636 178.823 176.094 0.154 0.000 1.067 384 V CA 2.296 64.677 62.300 0.136 0.000 1.081 384 V CB -0.273 31.589 31.823 0.064 0.000 0.686 384 V HN 0.728 nan 8.190 nan 0.000 0.468 385 T N -2.203 112.358 114.554 0.011 0.000 2.904 385 T HA 0.024 4.372 4.350 -0.003 0.000 0.267 385 T C -0.089 174.614 174.700 0.005 0.000 1.059 385 T CA 1.066 63.197 62.100 0.051 0.000 1.137 385 T CB -1.396 67.358 68.868 -0.189 0.000 0.879 385 T HN 0.436 nan 8.240 nan 0.000 0.467 386 P HA 0.034 nan 4.420 nan 0.000 0.218 386 P C 0.884 178.103 177.300 -0.136 0.000 1.149 386 P CA 0.776 63.629 63.100 -0.411 0.000 0.817 386 P CB -0.208 30.749 31.700 -1.239 0.000 0.785 387 F N -1.969 117.991 119.950 0.017 0.000 2.098 387 F HA -0.041 4.484 4.527 -0.003 0.000 0.294 387 F C 2.256 177.782 175.800 -0.456 0.000 1.107 387 F CA 0.782 58.578 58.000 -0.339 0.000 1.234 387 F CB -1.616 37.222 39.000 -0.270 0.000 1.002 387 F HN -0.175 nan 8.300 nan 0.000 0.472 388 F N 1.251 121.210 119.950 0.015 0.000 2.043 388 F HA -0.303 4.223 4.527 -0.003 0.000 0.297 388 F C 2.613 178.457 175.800 0.074 0.000 1.118 388 F CA 2.418 60.465 58.000 0.077 0.000 1.202 388 F CB -0.640 38.447 39.000 0.145 0.000 0.965 388 F HN 0.120 nan 8.300 nan 0.000 0.482 389 E N -1.096 119.184 120.200 0.134 0.000 2.072 389 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 389 E C 2.067 178.621 176.600 -0.076 0.000 0.985 389 E CA 1.665 58.080 56.400 0.025 0.000 0.801 389 E CB -0.203 29.586 29.700 0.149 0.000 0.750 389 E HN 0.410 nan 8.360 nan 0.000 0.452 390 T N 0.791 115.257 114.554 -0.147 0.000 2.746 390 T HA -0.132 4.216 4.350 -0.003 0.000 0.267 390 T C 1.387 176.124 174.700 0.062 0.000 1.039 390 T CA 1.175 63.145 62.100 -0.216 0.000 1.142 390 T CB -0.298 68.183 68.868 -0.644 0.000 0.866 390 T HN 0.171 nan 8.240 nan 0.000 0.444 391 F N 1.181 121.112 119.950 -0.031 0.000 2.216 391 F HA 0.101 4.627 4.527 -0.003 0.000 0.300 391 F C 2.132 177.972 175.800 0.068 0.000 1.085 391 F CA -0.165 57.857 58.000 0.036 0.000 1.326 391 F CB -1.375 37.695 39.000 0.118 0.000 1.027 391 F HN 0.141 nan 8.300 nan 0.000 0.497 392 L N -0.006 121.297 121.223 0.132 0.000 2.127 392 L HA -0.238 4.101 4.340 -0.003 0.000 0.211 392 L C 2.531 179.537 176.870 0.226 0.000 1.089 392 L CA 1.908 56.829 54.840 0.134 0.000 0.757 392 L CB -0.964 41.049 42.059 -0.076 0.000 0.899 392 L HN 0.280 nan 8.230 nan 0.000 0.434 393 T N -4.000 110.606 114.554 0.086 0.000 2.962 393 T HA -0.223 4.126 4.350 -0.003 0.000 0.270 393 T C 1.586 176.277 174.700 -0.014 0.000 1.088 393 T CA 1.083 63.187 62.100 0.006 0.000 1.127 393 T CB -0.199 68.628 68.868 -0.068 0.000 0.883 393 T HN 0.369 nan 8.240 nan 0.000 0.493 394 E N 0.039 120.229 120.200 -0.017 0.000 2.204 394 E HA -0.133 4.215 4.350 -0.003 0.000 0.195 394 E C 0.875 177.334 176.600 -0.235 0.000 0.990 394 E CA 0.873 57.168 56.400 -0.174 0.000 0.821 394 E CB -0.196 29.326 29.700 -0.297 0.000 0.750 394 E HN 0.769 nan 8.360 nan 0.000 0.477 395 Y N -0.250 120.074 120.300 0.039 0.000 2.490 395 Y HA 0.207 4.756 4.550 -0.003 0.000 0.281 395 Y C 0.229 176.159 175.900 0.049 0.000 1.174 395 Y CA 0.069 58.225 58.100 0.093 0.000 1.295 395 Y CB 0.400 38.972 38.460 0.187 0.000 1.062 395 Y HN -0.058 nan 8.280 nan 0.000 0.522 396 L N 1.733 122.971 121.223 0.025 0.000 2.334 396 L HA 0.442 4.780 4.340 -0.003 0.000 0.273 396 L C -2.239 174.565 176.870 -0.110 0.000 1.013 396 L CA -2.399 52.357 54.840 -0.139 0.000 0.816 396 L CB 1.563 43.470 42.059 -0.253 0.000 1.278 396 L HN -0.168 nan 8.230 nan 0.000 0.431 397 P HA 0.097 nan 4.420 nan 0.000 0.269 397 P C -2.315 174.922 177.300 -0.106 0.000 1.209 397 P CA -1.247 61.797 63.100 -0.093 0.000 0.776 397 P CB 0.110 31.760 31.700 -0.083 0.000 0.876 398 P HA -0.197 nan 4.420 nan 0.000 0.217 398 P C 1.516 178.759 177.300 -0.096 0.000 1.148 398 P CA 1.887 64.924 63.100 -0.106 0.000 0.834 398 P CB -0.297 31.342 31.700 -0.102 0.000 0.783 399 S N -1.864 113.785 115.700 -0.084 0.000 2.562 399 S HA -0.037 4.432 4.470 -0.003 0.000 0.221 399 S C 1.556 176.108 174.600 -0.081 0.000 0.975 399 S CA 0.406 58.562 58.200 -0.073 0.000 0.918 399 S CB -0.716 62.449 63.200 -0.059 0.000 0.772 399 S HN 0.238 nan 8.310 nan 0.000 0.531 400 Q N -0.050 119.687 119.800 -0.104 0.000 2.247 400 Q HA 0.411 4.749 4.340 -0.003 0.000 0.211 400 Q C 1.342 177.262 176.000 -0.133 0.000 0.861 400 Q CA -0.182 55.546 55.803 -0.124 0.000 0.949 400 Q CB 0.019 28.657 28.738 -0.167 0.000 1.115 400 Q HN 0.540 nan 8.270 nan 0.000 0.507 401 I N 1.346 121.844 120.570 -0.119 0.000 2.194 401 I HA -0.303 3.865 4.170 -0.003 0.000 0.246 401 I C 1.203 177.267 176.117 -0.089 0.000 1.093 401 I CA 1.218 62.451 61.300 -0.112 0.000 1.355 401 I CB -0.110 37.823 38.000 -0.111 0.000 1.046 401 I HN 0.183 nan 8.210 nan 0.000 0.413 402 D N 0.736 121.090 120.400 -0.075 0.000 2.309 402 D HA -0.151 4.487 4.640 -0.003 0.000 0.212 402 D C 1.284 177.559 176.300 -0.041 0.000 0.968 402 D CA 1.038 55.006 54.000 -0.053 0.000 0.882 402 D CB -0.319 40.455 40.800 -0.044 0.000 0.918 402 D HN 0.396 nan 8.370 nan 0.000 0.503 403 D N -0.368 119.999 120.400 -0.056 0.000 2.339 403 D HA -0.026 4.613 4.640 -0.003 0.000 0.217 403 D C 1.982 178.267 176.300 -0.025 0.000 1.050 403 D CA -0.079 53.898 54.000 -0.039 0.000 0.856 403 D CB 0.238 41.003 40.800 -0.059 0.000 0.922 403 D HN 0.008 nan 8.370 nan 0.000 0.518 404 V N 1.164 121.055 119.914 -0.039 0.000 2.453 404 V HA -0.289 3.829 4.120 -0.003 0.000 0.252 404 V C 1.781 177.903 176.094 0.048 0.000 1.068 404 V CA 1.846 64.143 62.300 -0.004 0.000 1.070 404 V CB -0.214 31.598 31.823 -0.018 0.000 0.664 404 V HN 0.137 nan 8.190 nan 0.000 0.461 405 K N -0.184 120.244 120.400 0.047 0.000 2.432 405 K HA 0.075 4.393 4.320 -0.003 0.000 0.196 405 K C 1.628 178.295 176.600 0.111 0.000 1.038 405 K CA 1.517 57.849 56.287 0.074 0.000 0.986 405 K CB -0.039 32.504 32.500 0.071 0.000 0.782 405 K HN 0.776 nan 8.250 nan 0.000 0.485 406 I N -3.070 117.575 120.570 0.125 0.000 4.288 406 I HA 0.159 4.327 4.170 -0.003 0.000 0.331 406 I C -0.405 175.884 176.117 0.285 0.000 1.322 406 I CA -0.479 60.931 61.300 0.183 0.000 1.149 406 I CB 0.445 38.510 38.000 0.109 0.000 1.112 406 I HN -0.228 nan 8.210 nan 0.000 0.403 407 K N 2.557 123.071 120.400 0.190 0.000 2.143 407 K HA 0.236 4.555 4.320 -0.003 0.000 0.272 407 K C -0.606 175.951 176.600 -0.073 0.000 1.001 407 K CA -0.677 55.676 56.287 0.110 0.000 0.915 407 K CB 1.277 33.843 32.500 0.110 0.000 1.047 407 K HN -0.017 nan 8.250 nan 0.000 0.458 408 D N 3.102 123.150 120.400 -0.587 0.000 2.343 408 D HA 0.069 4.708 4.640 -0.003 0.000 0.255 408 D C -1.801 174.199 176.300 -0.500 0.000 1.187 408 D CA -2.284 51.051 54.000 -1.108 0.000 0.875 408 D CB 1.329 41.331 40.800 -1.330 0.000 1.136 408 D HN 0.155 nan 8.370 nan 0.000 0.469 409 P HA -0.146 nan 4.420 nan 0.000 0.217 409 P C 1.303 178.145 177.300 -0.763 0.000 1.151 409 P CA 1.046 63.663 63.100 -0.805 0.000 0.849 409 P CB 0.273 31.700 31.700 -0.455 0.000 0.787 410 S N -1.304 114.126 115.700 -0.451 0.000 2.440 410 S HA -0.148 4.320 4.470 -0.003 0.000 0.240 410 S C 1.753 176.208 174.600 -0.242 0.000 1.014 410 S CA 1.828 59.846 58.200 -0.303 0.000 0.980 410 S CB -1.167 61.901 63.200 -0.220 0.000 0.775 410 S HN 0.441 nan 8.310 nan 0.000 0.499 411 T N -1.350 113.067 114.554 -0.227 0.000 3.081 411 T HA 0.075 4.423 4.350 -0.003 0.000 0.250 411 T C 1.072 175.809 174.700 0.062 0.000 1.100 411 T CA 0.266 62.329 62.100 -0.062 0.000 1.038 411 T CB -0.302 68.559 68.868 -0.013 0.000 0.962 411 T HN 0.701 nan 8.240 nan 0.000 0.516 412 Y N -0.847 119.398 120.300 -0.092 0.000 2.666 412 Y HA 0.665 5.213 4.550 -0.003 0.000 0.260 412 Y C 0.007 175.874 175.900 -0.056 0.000 1.089 412 Y CA -1.380 56.685 58.100 -0.058 0.000 1.246 412 Y CB 0.278 38.712 38.460 -0.044 0.000 1.353 412 Y HN 0.048 nan 8.280 nan 0.000 0.558 413 M N 2.323 121.728 119.600 -0.325 0.000 2.464 413 M HA 0.524 5.002 4.480 -0.003 0.000 0.308 413 M C -0.486 175.693 176.300 -0.203 0.000 1.127 413 M CA -1.383 53.753 55.300 -0.274 0.000 0.913 413 M CB 3.078 35.375 32.600 -0.505 0.000 1.689 413 M HN 0.047 nan 8.290 nan 0.000 0.445 414 V N -1.124 118.718 119.914 -0.120 0.000 3.003 414 V HA 0.214 4.332 4.120 -0.003 0.000 0.305 414 V C 0.502 176.535 176.094 -0.101 0.000 1.078 414 V CA -0.181 62.068 62.300 -0.085 0.000 1.083 414 V CB 0.607 32.409 31.823 -0.035 0.000 1.039 414 V HN 0.867 nan 8.190 nan 0.000 0.481 415 D N 1.219 121.578 120.400 -0.070 0.000 2.133 415 D HA -0.154 4.485 4.640 -0.003 0.000 0.195 415 D C 1.959 178.241 176.300 -0.031 0.000 0.997 415 D CA 1.876 55.844 54.000 -0.053 0.000 0.840 415 D CB -0.052 40.731 40.800 -0.028 0.000 0.947 415 D HN 0.783 nan 8.370 nan 0.000 0.452 416 E N 0.560 120.752 120.200 -0.013 0.000 2.153 416 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 416 E C 2.101 178.705 176.600 0.007 0.000 0.988 416 E CA 0.673 57.084 56.400 0.017 0.000 0.811 416 E CB -0.177 29.542 29.700 0.030 0.000 0.746 416 E HN 0.530 nan 8.360 nan 0.000 0.466 417 Q N -0.105 119.662 119.800 -0.054 0.000 2.123 417 Q HA -0.012 4.326 4.340 -0.003 0.000 0.199 417 Q C 2.358 178.218 176.000 -0.233 0.000 0.966 417 Q CA 0.666 56.390 55.803 -0.132 0.000 0.845 417 Q CB 0.028 28.627 28.738 -0.231 0.000 0.907 417 Q HN 0.304 nan 8.270 nan 0.000 0.439 418 I N 0.201 120.654 120.570 -0.196 0.000 2.252 418 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 418 I C 2.054 178.170 176.117 -0.001 0.000 1.102 418 I CA 1.109 62.323 61.300 -0.143 0.000 1.385 418 I CB -0.321 37.612 38.000 -0.111 0.000 1.064 418 I HN 0.195 nan 8.210 nan 0.000 0.414 419 T N 0.121 114.706 114.554 0.051 0.000 2.746 419 T HA -0.164 4.185 4.350 -0.003 0.000 0.267 419 T C 1.488 176.271 174.700 0.138 0.000 1.039 419 T CA 1.431 63.624 62.100 0.156 0.000 1.142 419 T CB -0.290 68.684 68.868 0.178 0.000 0.866 419 T HN 0.301 nan 8.240 nan 0.000 0.444 420 D N 1.070 121.534 120.400 0.106 0.000 2.123 420 D HA -0.059 4.579 4.640 -0.003 0.000 0.196 420 D C 2.076 178.457 176.300 0.134 0.000 0.992 420 D CA 0.701 54.785 54.000 0.141 0.000 0.833 420 D CB -0.465 40.436 40.800 0.168 0.000 0.954 420 D HN 0.292 nan 8.370 nan 0.000 0.455 421 L N 0.976 122.253 121.223 0.091 0.000 2.093 421 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 421 L C 1.990 178.944 176.870 0.140 0.000 1.085 421 L CA 1.538 56.462 54.840 0.140 0.000 0.755 421 L CB -0.170 41.901 42.059 0.019 0.000 0.904 421 L HN -0.093 nan 8.230 nan 0.000 0.435 422 E N 0.229 120.471 120.200 0.069 0.000 2.058 422 E HA -0.275 4.073 4.350 -0.003 0.000 0.194 422 E C 2.243 178.565 176.600 -0.464 0.000 0.997 422 E CA 1.286 57.658 56.400 -0.046 0.000 0.801 422 E CB -0.404 29.300 29.700 0.006 0.000 0.746 422 E HN 0.712 nan 8.360 nan 0.000 0.450 423 A N 1.894 124.328 122.820 -0.643 0.000 1.873 423 A HA -0.290 4.029 4.320 -0.003 0.000 0.218 423 A C 1.779 179.366 177.584 0.006 0.000 1.193 423 A CA 2.214 53.943 52.037 -0.512 0.000 0.629 423 A CB -0.650 18.393 19.000 0.072 0.000 0.826 423 A HN 0.136 nan 8.150 nan 0.000 0.447 424 D N -0.663 119.820 120.400 0.137 0.000 2.097 424 D HA -0.092 4.546 4.640 -0.003 0.000 0.195 424 D C 2.110 178.483 176.300 0.120 0.000 0.989 424 D CA 1.896 55.951 54.000 0.091 0.000 0.827 424 D CB -0.892 39.994 40.800 0.145 0.000 0.966 424 D HN 0.454 nan 8.370 nan 0.000 0.456 425 T N 0.615 115.339 114.554 0.283 0.000 2.720 425 T HA -0.175 4.174 4.350 -0.003 0.000 0.268 425 T C 1.735 176.458 174.700 0.038 0.000 1.037 425 T CA 0.911 63.154 62.100 0.238 0.000 1.144 425 T CB -0.515 68.560 68.868 0.345 0.000 0.864 425 T HN 0.153 nan 8.240 nan 0.000 0.444 426 F N 0.316 120.163 119.950 -0.172 0.000 2.102 426 F HA -0.035 4.490 4.527 -0.003 0.000 0.298 426 F C 1.862 177.532 175.800 -0.217 0.000 1.105 426 F CA 0.894 58.756 58.000 -0.230 0.000 1.239 426 F CB -0.572 38.183 39.000 -0.409 0.000 0.991 426 F HN 0.193 nan 8.300 nan 0.000 0.474 427 W N -0.693 120.441 121.300 -0.276 0.000 2.436 427 W HA -0.100 4.558 4.660 -0.003 0.000 0.284 427 W C 2.559 178.818 176.519 -0.433 0.000 1.225 427 W CA 0.892 58.000 57.345 -0.394 0.000 1.271 427 W CB -0.831 28.464 29.460 -0.276 0.000 1.114 427 W HN 0.032 nan 8.180 nan 0.000 0.559 428 C N -0.825 118.280 119.300 -0.326 0.000 2.475 428 C HA -0.095 4.364 4.460 -0.003 0.000 0.279 428 C C 2.659 177.281 174.990 -0.613 0.000 1.322 428 C CA 0.435 59.151 59.018 -0.504 0.000 1.734 428 C CB -1.358 25.990 27.740 -0.653 0.000 2.005 428 C HN 0.351 nan 8.230 nan 0.000 0.495 429 L N 1.377 122.305 121.223 -0.491 0.000 2.017 429 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 429 L C 2.480 179.187 176.870 -0.273 0.000 1.073 429 L CA 2.280 56.976 54.840 -0.241 0.000 0.745 429 L CB -1.204 40.745 42.059 -0.183 0.000 0.894 429 L HN 0.283 nan 8.230 nan 0.000 0.432 430 T N 0.031 114.428 114.554 -0.261 0.000 2.665 430 T HA -0.216 4.132 4.350 -0.003 0.000 0.268 430 T C 1.884 176.606 174.700 0.037 0.000 1.035 430 T CA 1.816 63.891 62.100 -0.041 0.000 1.151 430 T CB -0.247 68.593 68.868 -0.047 0.000 0.862 430 T HN 0.327 nan 8.240 nan 0.000 0.438 431 K N 0.668 121.077 120.400 0.015 0.000 2.057 431 K HA -0.002 4.317 4.320 -0.003 0.000 0.207 431 K C 2.306 178.916 176.600 0.016 0.000 1.049 431 K CA 0.781 57.096 56.287 0.047 0.000 0.931 431 K CB -0.724 31.806 32.500 0.050 0.000 0.714 431 K HN 0.255 nan 8.250 nan 0.000 0.440 432 L N 1.525 122.738 121.223 -0.017 0.000 1.994 432 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 432 L C 2.130 178.977 176.870 -0.038 0.000 1.071 432 L CA 1.503 56.328 54.840 -0.025 0.000 0.745 432 L CB -0.454 41.616 42.059 0.019 0.000 0.892 432 L HN 0.063 nan 8.230 nan 0.000 0.431 433 L N -0.828 120.353 121.223 -0.070 0.000 2.201 433 L HA -0.155 4.183 4.340 -0.003 0.000 0.212 433 L C 2.398 179.330 176.870 0.102 0.000 1.105 433 L CA 0.989 55.803 54.840 -0.043 0.000 0.775 433 L CB -0.605 41.279 42.059 -0.292 0.000 0.913 433 L HN 0.357 nan 8.230 nan 0.000 0.440 434 E N 0.023 120.293 120.200 0.118 0.000 2.267 434 E HA -0.255 4.093 4.350 -0.003 0.000 0.197 434 E C 2.031 178.690 176.600 0.099 0.000 0.998 434 E CA 0.877 57.362 56.400 0.142 0.000 0.830 434 E CB -0.010 29.776 29.700 0.144 0.000 0.751 434 E HN 0.583 nan 8.360 nan 0.000 0.491 435 Q N -0.171 119.666 119.800 0.062 0.000 2.378 435 Q HA 0.006 4.344 4.340 -0.003 0.000 0.205 435 Q C 1.311 177.336 176.000 0.042 0.000 0.954 435 Q CA 0.681 56.508 55.803 0.040 0.000 0.901 435 Q CB 0.262 29.004 28.738 0.007 0.000 0.981 435 Q HN 0.432 nan 8.270 nan 0.000 0.483 436 I N -4.806 115.800 120.570 0.060 0.000 3.114 436 I HA 0.300 4.468 4.170 -0.003 0.000 0.326 436 I C 0.577 176.744 176.117 0.083 0.000 1.510 436 I CA -0.348 60.977 61.300 0.041 0.000 0.918 436 I CB 0.450 38.457 38.000 0.012 0.000 1.561 436 I HN -0.235 nan 8.210 nan 0.000 0.565 437 T N 0.594 115.224 114.554 0.126 0.000 2.607 437 T HA -0.197 4.152 4.350 -0.003 0.000 0.267 437 T C 1.282 176.064 174.700 0.136 0.000 1.049 437 T CA 2.499 64.712 62.100 0.187 0.000 1.162 437 T CB -0.292 68.680 68.868 0.174 0.000 0.863 437 T HN 0.446 nan 8.240 nan 0.000 0.424 438 D N 0.837 121.273 120.400 0.060 0.000 2.322 438 D HA -0.076 4.563 4.640 -0.003 0.000 0.210 438 D C 1.911 178.165 176.300 -0.078 0.000 0.983 438 D CA 0.604 54.613 54.000 0.016 0.000 0.902 438 D CB -0.548 40.256 40.800 0.007 0.000 0.905 438 D HN 0.503 nan 8.370 nan 0.000 0.483 439 N N -1.062 117.511 118.700 -0.212 0.000 2.309 439 N HA -0.146 4.593 4.740 -0.003 0.000 0.182 439 N C 0.411 175.522 175.510 -0.666 0.000 1.018 439 N CA 0.648 53.359 53.050 -0.565 0.000 0.876 439 N CB 0.132 38.070 38.487 -0.915 0.000 0.972 439 N HN 0.326 nan 8.380 nan 0.000 0.434 440 Y N 0.216 120.543 120.300 0.045 0.000 2.588 440 Y HA 0.319 4.867 4.550 -0.003 0.000 0.247 440 Y C 0.842 176.802 175.900 0.101 0.000 1.157 440 Y CA -0.755 57.385 58.100 0.066 0.000 1.215 440 Y CB -0.016 38.492 38.460 0.080 0.000 1.245 440 Y HN -0.029 nan 8.280 nan 0.000 0.534 441 I N -2.068 118.616 120.570 0.189 0.000 3.211 441 I HA 0.238 4.406 4.170 -0.003 0.000 0.297 441 I C 0.830 177.039 176.117 0.154 0.000 1.095 441 I CA -0.987 60.419 61.300 0.177 0.000 1.239 441 I CB 0.466 38.556 38.000 0.150 0.000 1.455 441 I HN 0.081 nan 8.210 nan 0.000 0.630 442 H N 1.316 120.443 119.070 0.095 0.000 3.125 442 H HA 0.274 4.829 4.556 -0.003 0.000 0.310 442 H C 1.030 176.400 175.328 0.071 0.000 0.980 442 H CA 1.336 57.433 56.048 0.082 0.000 1.422 442 H CB 0.267 30.069 29.762 0.067 0.000 1.432 442 H HN 0.949 nan 8.280 nan 0.000 0.577 443 G N 3.188 111.643 108.800 -0.574 0.000 2.225 443 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.254 443 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.254 443 G C 0.352 175.192 174.900 -0.101 0.000 0.988 443 G CA 0.229 45.112 45.100 -0.362 0.000 0.625 443 G HN 0.888 nan 8.290 nan 0.000 0.527 444 Q N -1.028 118.747 119.800 -0.041 0.000 2.423 444 Q HA -0.211 4.127 4.340 -0.003 0.000 0.332 444 Q C -0.805 175.177 176.000 -0.031 0.000 1.355 444 Q CA 0.807 56.600 55.803 -0.017 0.000 0.947 444 Q CB -0.882 27.887 28.738 0.053 0.000 1.189 444 Q HN 0.613 nan 8.270 nan 0.000 0.418 445 P HA -0.182 nan 4.420 nan 0.000 0.218 445 P C 1.515 178.794 177.300 -0.034 0.000 1.149 445 P CA 1.763 64.855 63.100 -0.013 0.000 0.817 445 P CB -0.044 31.660 31.700 0.007 0.000 0.785 446 G N 0.914 109.676 108.800 -0.063 0.000 2.476 446 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.218 446 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.218 446 G C 1.687 176.517 174.900 -0.116 0.000 1.164 446 G CA 0.705 45.751 45.100 -0.091 0.000 0.768 446 G HN 0.253 nan 8.290 nan 0.000 0.560 447 I N 0.316 120.783 120.570 -0.171 0.000 2.252 447 I HA -0.076 4.093 4.170 -0.003 0.000 0.245 447 I C 2.717 178.780 176.117 -0.089 0.000 1.102 447 I CA 0.568 61.748 61.300 -0.200 0.000 1.385 447 I CB -0.225 37.540 38.000 -0.391 0.000 1.064 447 I HN 0.146 nan 8.210 nan 0.000 0.414 448 L N 0.171 121.376 121.223 -0.031 0.000 2.056 448 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 448 L C 2.780 179.642 176.870 -0.014 0.000 1.078 448 L CA 1.345 56.189 54.840 0.007 0.000 0.749 448 L CB -0.690 41.384 42.059 0.024 0.000 0.901 448 L HN 0.191 nan 8.230 nan 0.000 0.433 449 R N -0.039 120.449 120.500 -0.021 0.000 2.080 449 R HA -0.213 4.125 4.340 -0.003 0.000 0.236 449 R C 2.360 178.643 176.300 -0.029 0.000 1.137 449 R CA 1.704 57.791 56.100 -0.021 0.000 0.943 449 R CB -0.425 29.866 30.300 -0.014 0.000 0.846 449 R HN 0.453 nan 8.270 nan 0.000 0.431 450 Q N 0.020 119.805 119.800 -0.025 0.000 2.112 450 Q HA -0.189 4.150 4.340 -0.003 0.000 0.206 450 Q C 2.214 178.200 176.000 -0.024 0.000 0.987 450 Q CA 1.880 57.676 55.803 -0.012 0.000 0.858 450 Q CB -0.164 28.584 28.738 0.016 0.000 0.905 450 Q HN 0.213 nan 8.270 nan 0.000 0.420 451 V N 1.105 121.001 119.914 -0.030 0.000 2.358 451 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 451 V C 2.074 178.107 176.094 -0.103 0.000 1.047 451 V CA 1.749 64.024 62.300 -0.042 0.000 1.035 451 V CB -0.434 31.374 31.823 -0.024 0.000 0.658 451 V HN 0.304 nan 8.190 nan 0.000 0.452 452 K N 0.341 120.691 120.400 -0.083 0.000 2.026 452 K HA -0.177 4.141 4.320 -0.003 0.000 0.208 452 K C 1.973 178.481 176.600 -0.152 0.000 1.048 452 K CA 1.905 58.126 56.287 -0.109 0.000 0.929 452 K CB -0.402 32.061 32.500 -0.062 0.000 0.713 452 K HN 0.584 nan 8.250 nan 0.000 0.439 453 N N 1.003 119.632 118.700 -0.118 0.000 2.094 453 N HA -0.203 4.535 4.740 -0.003 0.000 0.191 453 N C 1.815 177.205 175.510 -0.199 0.000 1.023 453 N CA 0.820 53.789 53.050 -0.135 0.000 0.857 453 N CB -0.117 38.315 38.487 -0.091 0.000 1.013 453 N HN 0.035 nan 8.380 nan 0.000 0.426 454 L N 0.753 121.865 121.223 -0.186 0.000 2.056 454 L HA -0.073 4.265 4.340 -0.003 0.000 0.207 454 L C 2.364 178.998 176.870 -0.394 0.000 1.078 454 L CA 1.521 56.253 54.840 -0.180 0.000 0.749 454 L CB -0.913 41.146 42.059 -0.000 0.000 0.901 454 L HN -0.003 nan 8.230 nan 0.000 0.433 455 S N -1.094 114.186 115.700 -0.699 0.000 2.359 455 S HA -0.244 4.224 4.470 -0.003 0.000 0.223 455 S C 2.006 176.301 174.600 -0.508 0.000 1.039 455 S CA 1.566 59.123 58.200 -1.072 0.000 1.042 455 S CB -0.290 62.480 63.200 -0.717 0.000 0.915 455 S HN 0.614 nan 8.310 nan 0.000 0.439 456 Q N 0.570 120.156 119.800 -0.357 0.000 2.124 456 Q HA 0.017 4.355 4.340 -0.003 0.000 0.202 456 Q C 2.310 178.128 176.000 -0.304 0.000 0.977 456 Q CA 0.889 56.509 55.803 -0.305 0.000 0.850 456 Q CB -0.694 27.919 28.738 -0.209 0.000 0.901 456 Q HN 0.529 nan 8.270 nan 0.000 0.429 457 L N -0.025 121.027 121.223 -0.284 0.000 2.012 457 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 457 L C 2.239 178.939 176.870 -0.282 0.000 1.073 457 L CA 1.117 55.783 54.840 -0.291 0.000 0.748 457 L CB -0.242 41.623 42.059 -0.324 0.000 0.891 457 L HN 0.069 nan 8.230 nan 0.000 0.431 458 V N -0.425 119.378 119.914 -0.186 0.000 2.548 458 V HA -0.261 3.857 4.120 -0.003 0.000 0.249 458 V C 2.418 178.432 176.094 -0.133 0.000 1.055 458 V CA 1.476 63.744 62.300 -0.055 0.000 1.065 458 V CB -0.433 31.553 31.823 0.272 0.000 0.681 458 V HN 0.427 nan 8.190 nan 0.000 0.462 459 K N 0.424 120.627 120.400 -0.329 0.000 2.032 459 K HA -0.275 4.043 4.320 -0.003 0.000 0.209 459 K C 2.368 178.753 176.600 -0.358 0.000 1.048 459 K CA 1.900 57.849 56.287 -0.565 0.000 0.927 459 K CB -0.109 31.824 32.500 -0.945 0.000 0.712 459 K HN 0.262 nan 8.250 nan 0.000 0.441 460 R N 1.168 121.458 120.500 -0.351 0.000 2.061 460 R HA -0.009 4.329 4.340 -0.003 0.000 0.230 460 R C 2.000 178.043 176.300 -0.429 0.000 1.140 460 R CA 1.826 57.717 56.100 -0.348 0.000 0.940 460 R CB -0.706 29.386 30.300 -0.346 0.000 0.839 460 R HN 0.312 nan 8.270 nan 0.000 0.429 461 I N -0.426 119.811 120.570 -0.556 0.000 2.353 461 I HA -0.067 4.101 4.170 -0.003 0.000 0.248 461 I C 0.411 176.297 176.117 -0.384 0.000 1.119 461 I CA 1.230 62.115 61.300 -0.692 0.000 1.417 461 I CB -0.076 37.347 38.000 -0.962 0.000 1.078 461 I HN 0.185 nan 8.210 nan 0.000 0.421 462 D N 0.237 120.490 120.400 -0.245 0.000 2.656 462 D HA 0.341 4.980 4.640 -0.003 0.000 0.303 462 D C 0.928 177.192 176.300 -0.060 0.000 1.199 462 D CA -0.062 53.866 54.000 -0.120 0.000 0.797 462 D CB 0.931 41.692 40.800 -0.064 0.000 1.170 462 D HN 0.098 nan 8.370 nan 0.000 0.509 463 A N 1.458 124.235 122.820 -0.071 0.000 1.917 463 A HA -0.233 4.086 4.320 -0.003 0.000 0.219 463 A C 1.743 179.362 177.584 0.059 0.000 1.182 463 A CA 1.639 53.672 52.037 -0.006 0.000 0.633 463 A CB -0.152 18.825 19.000 -0.038 0.000 0.819 463 A HN 0.376 nan 8.150 nan 0.000 0.448 464 D N -0.575 119.833 120.400 0.014 0.000 2.116 464 D HA -0.160 4.478 4.640 -0.003 0.000 0.193 464 D C 1.807 178.109 176.300 0.003 0.000 0.998 464 D CA 1.464 55.472 54.000 0.014 0.000 0.836 464 D CB -0.485 40.307 40.800 -0.014 0.000 0.951 464 D HN 0.367 nan 8.370 nan 0.000 0.449 465 L N -0.258 120.932 121.223 -0.054 0.000 2.017 465 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 465 L C 2.208 178.898 176.870 -0.299 0.000 1.073 465 L CA 1.550 56.271 54.840 -0.198 0.000 0.745 465 L CB -0.936 40.974 42.059 -0.249 0.000 0.894 465 L HN 0.060 nan 8.230 nan 0.000 0.432 466 Y N 0.723 120.890 120.300 -0.223 0.000 2.128 466 Y HA -0.326 4.223 4.550 -0.002 0.000 0.284 466 Y C 2.321 178.251 175.900 0.049 0.000 1.154 466 Y CA 2.460 60.529 58.100 -0.051 0.000 1.149 466 Y CB -0.522 37.963 38.460 0.042 0.000 0.976 466 Y HN 0.440 nan 8.280 nan 0.000 0.505 467 N N -1.617 117.167 118.700 0.141 0.000 2.120 467 N HA -0.241 4.497 4.740 -0.003 0.000 0.188 467 N C 1.676 177.208 175.510 0.036 0.000 1.024 467 N CA 1.026 54.120 53.050 0.073 0.000 0.852 467 N CB -0.418 38.137 38.487 0.112 0.000 1.003 467 N HN 0.407 nan 8.380 nan 0.000 0.424 468 H N 0.133 119.183 119.070 -0.032 0.000 2.387 468 H HA -0.098 4.456 4.556 -0.003 0.000 0.299 468 H C 1.493 176.873 175.328 0.087 0.000 1.099 468 H CA 1.530 57.577 56.048 -0.001 0.000 1.315 468 H CB -0.096 29.658 29.762 -0.013 0.000 1.380 468 H HN 0.141 nan 8.280 nan 0.000 0.513 469 F N 0.655 120.506 119.950 -0.165 0.000 2.113 469 F HA -0.145 4.380 4.527 -0.003 0.000 0.297 469 F C 2.447 178.080 175.800 -0.279 0.000 1.103 469 F CA 0.993 58.844 58.000 -0.247 0.000 1.248 469 F CB -0.922 37.942 39.000 -0.226 0.000 0.999 469 F HN 0.243 nan 8.300 nan 0.000 0.475 470 Q N 0.433 120.175 119.800 -0.096 0.000 2.077 470 Q HA -0.240 4.099 4.340 -0.003 0.000 0.206 470 Q C 1.827 177.663 176.000 -0.274 0.000 0.989 470 Q CA 1.760 57.465 55.803 -0.163 0.000 0.853 470 Q CB -1.337 27.314 28.738 -0.144 0.000 0.907 470 Q HN 0.572 nan 8.270 nan 0.000 0.418 471 N N 0.117 118.663 118.700 -0.257 0.000 2.381 471 N HA -0.116 4.622 4.740 -0.003 0.000 0.182 471 N C 0.873 176.086 175.510 -0.495 0.000 1.025 471 N CA 0.588 53.449 53.050 -0.315 0.000 0.888 471 N CB 0.175 38.553 38.487 -0.181 0.000 0.965 471 N HN 0.200 nan 8.380 nan 0.000 0.438 472 E N -0.283 119.639 120.200 -0.464 0.000 2.526 472 E HA 0.051 4.399 4.350 -0.003 0.000 0.208 472 E C -0.416 176.070 176.600 -0.189 0.000 0.997 472 E CA -0.026 56.178 56.400 -0.326 0.000 0.961 472 E CB 0.241 29.794 29.700 -0.246 0.000 1.030 472 E HN 0.322 nan 8.360 nan 0.000 0.483 473 H N -1.004 118.051 119.070 -0.025 0.000 2.936 473 H HA -0.115 4.439 4.556 -0.004 0.000 0.276 473 H C -0.055 175.337 175.328 0.106 0.000 1.216 473 H CA 0.555 56.592 56.048 -0.019 0.000 1.132 473 H CB -2.458 27.229 29.762 -0.125 0.000 1.303 473 H HN -0.050 nan 8.280 nan 0.000 0.370 474 V N 1.612 121.580 119.914 0.090 0.000 2.446 474 V HA 0.021 4.139 4.120 -0.003 0.000 0.276 474 V C 1.042 177.052 176.094 -0.141 0.000 1.030 474 V CA 0.562 62.784 62.300 -0.130 0.000 1.033 474 V CB 0.908 32.303 31.823 -0.714 0.000 0.993 474 V HN 0.239 nan 8.190 nan 0.000 0.477 475 E N 3.500 123.667 120.200 -0.054 0.000 2.191 475 E HA 0.320 4.669 4.350 -0.003 0.000 0.278 475 E C 0.056 176.554 176.600 -0.170 0.000 0.972 475 E CA -0.524 55.867 56.400 -0.016 0.000 0.804 475 E CB 1.189 30.909 29.700 0.033 0.000 1.110 475 E HN 0.537 nan 8.360 nan 0.000 0.394 476 F N 1.333 121.162 119.950 -0.203 0.000 2.154 476 F HA -0.197 4.328 4.527 -0.003 0.000 0.301 476 F C 2.014 177.321 175.800 -0.821 0.000 1.087 476 F CA 0.842 58.508 58.000 -0.557 0.000 1.274 476 F CB -0.175 38.685 39.000 -0.235 0.000 1.009 476 F HN 0.522 nan 8.300 nan 0.000 0.485 477 I N 0.184 120.622 120.570 -0.222 0.000 2.614 477 I HA -0.256 3.913 4.170 -0.003 0.000 0.258 477 I C 1.977 177.954 176.117 -0.234 0.000 1.189 477 I CA 1.393 62.590 61.300 -0.173 0.000 1.462 477 I CB -0.446 37.531 38.000 -0.039 0.000 1.092 477 I HN 0.171 nan 8.210 nan 0.000 0.442 478 Q N -0.686 118.953 119.800 -0.268 0.000 2.436 478 Q HA -0.098 4.240 4.340 -0.003 0.000 0.209 478 Q C 1.231 177.141 176.000 -0.149 0.000 0.965 478 Q CA 1.480 57.189 55.803 -0.156 0.000 0.910 478 Q CB -0.057 28.641 28.738 -0.067 0.000 0.980 478 Q HN 0.769 nan 8.270 nan 0.000 0.491 479 F N -4.963 114.811 119.950 -0.293 0.000 2.883 479 F HA 0.563 5.088 4.527 -0.003 0.000 0.351 479 F C 1.493 176.893 175.800 -0.666 0.000 0.970 479 F CA -0.035 57.711 58.000 -0.424 0.000 1.130 479 F CB -0.121 38.567 39.000 -0.521 0.000 1.015 479 F HN -0.128 nan 8.300 nan 0.000 0.585 480 A N 0.206 122.341 122.820 -1.142 0.000 2.178 480 A HA 0.148 4.466 4.320 -0.003 0.000 0.211 480 A C 1.796 179.277 177.584 -0.171 0.000 1.157 480 A CA 0.331 51.912 52.037 -0.759 0.000 0.780 480 A CB -1.174 17.452 19.000 -0.623 0.000 0.828 480 A HN 0.491 nan 8.150 nan 0.000 0.476 481 F N 0.763 120.580 119.950 -0.221 0.000 2.075 481 F HA -0.144 4.382 4.527 -0.003 0.000 0.297 481 F C 2.341 178.164 175.800 0.037 0.000 1.113 481 F CA 1.996 59.953 58.000 -0.071 0.000 1.218 481 F CB -0.076 38.877 39.000 -0.080 0.000 0.984 481 F HN 0.181 nan 8.300 nan 0.000 0.472 482 R N -0.429 120.236 120.500 0.276 0.000 2.120 482 R HA -0.210 4.128 4.340 -0.003 0.000 0.234 482 R C 2.070 178.562 176.300 0.319 0.000 1.123 482 R CA 1.843 58.109 56.100 0.276 0.000 0.975 482 R CB -0.712 29.758 30.300 0.284 0.000 0.866 482 R HN 0.399 nan 8.270 nan 0.000 0.446 483 W N 0.245 121.609 121.300 0.107 0.000 2.358 483 W HA -0.131 4.528 4.660 -0.002 0.000 0.303 483 W C 2.079 178.734 176.519 0.227 0.000 1.208 483 W CA 0.672 58.119 57.345 0.170 0.000 1.274 483 W CB -0.506 29.082 29.460 0.212 0.000 1.138 483 W HN 0.080 nan 8.180 nan 0.000 0.515 484 M N -1.099 118.688 119.600 0.311 0.000 2.248 484 M HA -0.051 4.427 4.480 -0.003 0.000 0.265 484 M C 1.711 177.981 176.300 -0.050 0.000 1.079 484 M CA 1.281 56.672 55.300 0.152 0.000 1.150 484 M CB -1.982 30.602 32.600 -0.026 0.000 1.366 484 M HN 0.081 nan 8.290 nan 0.000 0.433 485 N N -0.029 118.564 118.700 -0.179 0.000 2.188 485 N HA -0.099 4.639 4.740 -0.003 0.000 0.184 485 N C 0.790 176.338 175.510 0.063 0.000 1.018 485 N CA 1.267 54.229 53.050 -0.147 0.000 0.858 485 N CB 0.221 38.570 38.487 -0.230 0.000 0.989 485 N HN 0.328 nan 8.380 nan 0.000 0.426 486 C N 0.020 119.364 119.300 0.073 0.000 2.881 486 C HA 0.420 4.879 4.460 -0.003 0.000 0.290 486 C C 0.371 175.404 174.990 0.072 0.000 1.362 486 C CA -0.711 58.352 59.018 0.075 0.000 1.757 486 C CB -1.483 26.298 27.740 0.068 0.000 2.265 486 C HN 0.503 nan 8.230 nan 0.000 0.600 487 L N 0.765 122.005 121.223 0.028 0.000 3.739 487 L HA -0.283 4.055 4.340 -0.003 0.000 0.442 487 L C 0.785 177.752 176.870 0.162 0.000 1.241 487 L CA 0.221 54.998 54.840 -0.106 0.000 0.819 487 L CB -1.457 40.505 42.059 -0.162 0.000 1.679 487 L HN 0.607 nan 8.230 nan 0.000 0.889 488 L N -3.733 117.614 121.223 0.206 0.000 4.884 488 L HA -0.379 3.960 4.340 -0.003 0.000 0.430 488 L C 1.925 178.805 176.870 0.017 0.000 1.087 488 L CA 1.356 56.216 54.840 0.034 0.000 1.033 488 L CB -1.148 40.938 42.059 0.045 0.000 2.030 488 L HN 0.490 nan 8.230 nan 0.000 0.762 489 M N -1.037 118.587 119.600 0.040 0.000 2.213 489 M HA -0.148 4.330 4.480 -0.003 0.000 0.263 489 M C 1.858 178.131 176.300 -0.045 0.000 1.062 489 M CA 1.579 56.871 55.300 -0.015 0.000 1.105 489 M CB -0.256 32.313 32.600 -0.051 0.000 1.385 489 M HN 0.262 nan 8.290 nan 0.000 0.417 490 R N 0.439 120.918 120.500 -0.034 0.000 2.313 490 R HA 0.012 4.351 4.340 -0.003 0.000 0.199 490 R C 0.734 176.966 176.300 -0.113 0.000 0.958 490 R CA 0.643 56.720 56.100 -0.038 0.000 1.047 490 R CB -0.111 30.210 30.300 0.035 0.000 0.955 490 R HN 0.383 nan 8.270 nan 0.000 0.481 491 E N -0.729 119.301 120.200 -0.285 0.000 2.526 491 E HA 0.205 4.553 4.350 -0.003 0.000 0.208 491 E C -0.287 175.796 176.600 -0.861 0.000 0.997 491 E CA 0.060 56.115 56.400 -0.575 0.000 0.961 491 E CB 0.326 29.458 29.700 -0.948 0.000 1.030 491 E HN -0.005 nan 8.360 nan 0.000 0.483 492 F N 0.631 120.433 119.950 -0.247 0.000 2.643 492 F HA 0.333 4.858 4.527 -0.002 0.000 0.314 492 F C 0.495 176.190 175.800 -0.174 0.000 1.096 492 F CA -1.179 56.665 58.000 -0.260 0.000 0.953 492 F CB 0.984 39.803 39.000 -0.301 0.000 1.345 492 F HN -0.363 nan 8.300 nan 0.000 0.468 493 Q N 1.093 120.957 119.800 0.107 0.000 2.354 493 Q HA 0.131 4.469 4.340 -0.003 0.000 0.244 493 Q C 1.153 177.144 176.000 -0.015 0.000 0.969 493 Q CA -0.309 55.512 55.803 0.029 0.000 0.885 493 Q CB 0.878 29.639 28.738 0.038 0.000 1.241 493 Q HN 0.809 nan 8.270 nan 0.000 0.461 494 M N 2.025 121.597 119.600 -0.048 0.000 2.106 494 M HA -0.121 4.358 4.480 -0.003 0.000 0.259 494 M C 1.578 177.810 176.300 -0.114 0.000 1.068 494 M CA 2.416 57.653 55.300 -0.104 0.000 1.100 494 M CB -0.966 31.593 32.600 -0.070 0.000 1.351 494 M HN 0.794 nan 8.290 nan 0.000 0.404 495 G N -1.605 107.157 108.800 -0.063 0.000 2.422 495 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.218 495 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.218 495 G C 1.399 176.251 174.900 -0.080 0.000 1.146 495 G CA 1.420 46.484 45.100 -0.061 0.000 0.769 495 G HN 0.532 nan 8.290 nan 0.000 0.547 496 T N 0.885 115.390 114.554 -0.081 0.000 2.777 496 T HA -0.086 4.263 4.350 -0.003 0.000 0.266 496 T C 2.540 177.073 174.700 -0.279 0.000 1.040 496 T CA 1.103 63.107 62.100 -0.160 0.000 1.141 496 T CB -0.266 68.495 68.868 -0.177 0.000 0.868 496 T HN 0.067 nan 8.240 nan 0.000 0.444 497 V N 1.570 121.313 119.914 -0.285 0.000 2.287 497 V HA -0.169 3.949 4.120 -0.003 0.000 0.248 497 V C 2.428 178.250 176.094 -0.453 0.000 1.053 497 V CA 1.522 63.578 62.300 -0.406 0.000 1.027 497 V CB -0.665 30.883 31.823 -0.457 0.000 0.646 497 V HN 0.469 nan 8.190 nan 0.000 0.447 498 I N -0.157 120.226 120.570 -0.311 0.000 2.163 498 I HA -0.296 3.872 4.170 -0.003 0.000 0.243 498 I C 2.762 178.953 176.117 0.124 0.000 1.085 498 I CA 1.964 63.215 61.300 -0.082 0.000 1.347 498 I CB -0.407 37.535 38.000 -0.098 0.000 1.044 498 I HN 0.269 nan 8.210 nan 0.000 0.408 499 R N 1.782 122.289 120.500 0.012 0.000 2.081 499 R HA -0.217 4.121 4.340 -0.003 0.000 0.235 499 R C 2.323 178.644 176.300 0.035 0.000 1.131 499 R CA 2.152 58.276 56.100 0.041 0.000 0.960 499 R CB -0.749 29.543 30.300 -0.014 0.000 0.856 499 R HN 0.497 nan 8.270 nan 0.000 0.436 500 M N -1.512 118.056 119.600 -0.054 0.000 2.159 500 M HA -0.093 4.386 4.480 -0.003 0.000 0.263 500 M C 1.096 177.419 176.300 0.037 0.000 1.063 500 M CA 1.606 56.867 55.300 -0.065 0.000 1.110 500 M CB -0.395 32.065 32.600 -0.232 0.000 1.374 500 M HN 0.090 nan 8.290 nan 0.000 0.411 501 W N 2.063 123.183 121.300 -0.299 0.000 2.465 501 W HA -0.048 4.611 4.660 -0.003 0.000 0.268 501 W C 1.789 178.118 176.519 -0.316 0.000 1.242 501 W CA 0.824 57.930 57.345 -0.398 0.000 1.248 501 W CB -1.026 28.048 29.460 -0.644 0.000 1.118 501 W HN 0.391 nan 8.180 nan 0.000 0.587 502 D N -0.689 119.826 120.400 0.192 0.000 2.133 502 D HA -0.168 4.470 4.640 -0.003 0.000 0.195 502 D C 1.994 178.281 176.300 -0.022 0.000 0.997 502 D CA 2.405 56.523 54.000 0.197 0.000 0.840 502 D CB -0.844 40.101 40.800 0.242 0.000 0.947 502 D HN 0.102 nan 8.370 nan 0.000 0.452 503 T N 0.088 114.573 114.554 -0.114 0.000 2.770 503 T HA -0.117 4.231 4.350 -0.003 0.000 0.263 503 T C 1.820 176.318 174.700 -0.337 0.000 1.039 503 T CA 0.612 62.448 62.100 -0.440 0.000 1.142 503 T CB -0.456 68.053 68.868 -0.598 0.000 0.868 503 T HN 0.084 nan 8.240 nan 0.000 0.435 504 Y N 1.665 121.792 120.300 -0.288 0.000 2.151 504 Y HA -0.046 4.503 4.550 -0.003 0.000 0.284 504 Y C 2.226 177.946 175.900 -0.300 0.000 1.166 504 Y CA 0.422 58.375 58.100 -0.246 0.000 1.163 504 Y CB -0.875 37.403 38.460 -0.303 0.000 0.974 504 Y HN 0.163 nan 8.280 nan 0.000 0.511 505 L N -1.469 119.652 121.223 -0.170 0.000 2.156 505 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 505 L C 2.275 179.087 176.870 -0.095 0.000 1.095 505 L CA 1.250 55.985 54.840 -0.175 0.000 0.770 505 L CB -0.523 41.373 42.059 -0.272 0.000 0.914 505 L HN 0.105 nan 8.230 nan 0.000 0.439 506 S N -0.486 115.153 115.700 -0.100 0.000 2.377 506 S HA -0.161 4.307 4.470 -0.003 0.000 0.223 506 S C 1.816 176.410 174.600 -0.010 0.000 1.030 506 S CA 1.060 59.251 58.200 -0.015 0.000 0.970 506 S CB -0.086 63.136 63.200 0.037 0.000 0.830 506 S HN 0.346 nan 8.310 nan 0.000 0.473 507 E N 1.867 121.979 120.200 -0.145 0.000 2.077 507 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 507 E C 2.028 178.562 176.600 -0.111 0.000 0.989 507 E CA 1.969 58.289 56.400 -0.133 0.000 0.800 507 E CB -0.503 28.842 29.700 -0.591 0.000 0.746 507 E HN 0.598 nan 8.360 nan 0.000 0.452 508 T N -2.273 112.204 114.554 -0.128 0.000 3.107 508 T HA 0.148 4.497 4.350 -0.003 0.000 0.249 508 T C 0.932 175.612 174.700 -0.032 0.000 1.096 508 T CA 0.302 62.360 62.100 -0.069 0.000 1.012 508 T CB -0.233 68.588 68.868 -0.078 0.000 0.977 508 T HN 0.074 nan 8.240 nan 0.000 0.527 509 S N 1.800 117.486 115.700 -0.023 0.000 2.575 509 S HA 0.431 4.899 4.470 -0.003 0.000 0.295 509 S C 0.516 175.120 174.600 0.006 0.000 1.267 509 S CA 0.117 58.318 58.200 0.001 0.000 1.074 509 S CB -0.062 63.147 63.200 0.016 0.000 0.829 509 S HN 0.917 nan 8.310 nan 0.000 0.497 569 S N 0.476 116.184 115.700 0.014 0.000 2.599 569 S HA 0.892 5.360 4.470 -0.003 0.000 0.287 569 S C 0.253 174.874 174.600 0.035 0.000 1.105 569 S CA 0.299 58.520 58.200 0.035 0.000 0.899 569 S CB 1.622 64.857 63.200 0.058 0.000 1.100 569 S HN 2.029 nan 8.310 nan 0.000 0.482 570 S N 3.345 119.085 115.700 0.066 0.000 2.576 570 S HA 0.245 4.713 4.470 -0.003 0.000 0.276 570 S C 1.335 175.986 174.600 0.084 0.000 1.339 570 S CA -0.581 57.656 58.200 0.062 0.000 1.039 570 S CB 0.769 64.010 63.200 0.067 0.000 0.902 570 S HN 0.768 nan 8.310 nan 0.000 0.516 571 L N 2.921 124.170 121.223 0.043 0.000 1.978 571 L HA -0.197 4.141 4.340 -0.003 0.000 0.218 571 L C 2.223 179.154 176.870 0.101 0.000 1.075 571 L CA 2.058 56.920 54.840 0.036 0.000 0.767 571 L CB -1.591 40.460 42.059 -0.013 0.000 0.890 571 L HN 0.855 nan 8.230 nan 0.000 0.434 572 N N -0.361 118.393 118.700 0.091 0.000 2.060 572 N HA -0.292 4.446 4.740 -0.003 0.000 0.195 572 N C 1.844 177.456 175.510 0.171 0.000 1.028 572 N CA 2.026 55.148 53.050 0.119 0.000 0.861 572 N CB -0.228 38.306 38.487 0.077 0.000 1.029 572 N HN 0.623 nan 8.380 nan 0.000 0.428 573 E N -0.121 120.195 120.200 0.193 0.000 2.046 573 E HA -0.129 4.219 4.350 -0.003 0.000 0.190 573 E C 1.873 178.720 176.600 0.411 0.000 0.982 573 E CA 0.447 57.015 56.400 0.279 0.000 0.800 573 E CB -0.115 29.747 29.700 0.271 0.000 0.756 573 E HN 0.214 nan 8.360 nan 0.000 0.449 574 F N 1.060 121.113 119.950 0.171 0.000 2.146 574 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 574 F C 2.271 178.159 175.800 0.146 0.000 1.096 574 F CA 2.096 60.182 58.000 0.143 0.000 1.275 574 F CB -0.630 38.342 39.000 -0.047 0.000 1.008 574 F HN 0.173 nan 8.300 nan 0.000 0.480 575 H N -0.286 118.737 119.070 -0.079 0.000 2.352 575 H HA -0.142 4.413 4.556 -0.003 0.000 0.299 575 H C 2.162 177.513 175.328 0.038 0.000 1.097 575 H CA 2.301 58.320 56.048 -0.049 0.000 1.311 575 H CB -0.562 29.258 29.762 0.096 0.000 1.377 575 H HN 0.147 nan 8.280 nan 0.000 0.504 576 V N -0.042 119.869 119.914 -0.004 0.000 2.343 576 V HA -0.248 3.870 4.120 -0.003 0.000 0.247 576 V C 2.160 178.179 176.094 -0.126 0.000 1.051 576 V CA 1.928 64.181 62.300 -0.079 0.000 1.036 576 V CB -0.786 30.975 31.823 -0.104 0.000 0.654 576 V HN 0.336 nan 8.190 nan 0.000 0.451 577 F N -0.169 119.786 119.950 0.007 0.000 2.134 577 F HA -0.163 4.362 4.527 -0.002 0.000 0.299 577 F C 2.350 178.157 175.800 0.012 0.000 1.097 577 F CA 1.691 59.736 58.000 0.074 0.000 1.264 577 F CB -0.924 38.132 39.000 0.094 0.000 1.001 577 F HN -0.069 nan 8.300 nan 0.000 0.479 578 V N -1.088 118.783 119.914 -0.071 0.000 2.287 578 V HA -0.371 3.747 4.120 -0.003 0.000 0.248 578 V C 2.453 178.583 176.094 0.060 0.000 1.053 578 V CA 1.869 64.123 62.300 -0.078 0.000 1.027 578 V CB -1.014 30.718 31.823 -0.152 0.000 0.646 578 V HN 0.499 nan 8.190 nan 0.000 0.447 579 C N 0.069 119.370 119.300 0.001 0.000 2.425 579 C HA -0.067 4.392 4.460 -0.003 0.000 0.277 579 C C 3.072 178.329 174.990 0.445 0.000 1.280 579 C CA 0.692 59.828 59.018 0.196 0.000 1.744 579 C CB -1.396 26.505 27.740 0.268 0.000 1.989 579 C HN 0.650 nan 8.230 nan 0.000 0.491 580 A N 0.593 123.624 122.820 0.353 0.000 1.873 580 A HA 0.091 4.409 4.320 -0.003 0.000 0.215 580 A C 2.394 180.321 177.584 0.571 0.000 1.186 580 A CA 1.999 54.299 52.037 0.437 0.000 0.616 580 A CB -0.996 18.186 19.000 0.302 0.000 0.823 580 A HN 0.553 nan 8.150 nan 0.000 0.442 581 A N -1.196 121.927 122.820 0.505 0.000 1.908 581 A HA -0.094 4.225 4.320 -0.003 0.000 0.218 581 A C 2.051 179.795 177.584 0.267 0.000 1.181 581 A CA 1.784 53.969 52.037 0.248 0.000 0.627 581 A CB -0.724 18.228 19.000 -0.080 0.000 0.818 581 A HN 0.654 nan 8.150 nan 0.000 0.445 582 F N 0.047 120.079 119.950 0.136 0.000 2.113 582 F HA -0.094 4.431 4.527 -0.002 0.000 0.297 582 F C 1.858 177.760 175.800 0.171 0.000 1.103 582 F CA 1.482 59.537 58.000 0.092 0.000 1.248 582 F CB -0.506 38.487 39.000 -0.012 0.000 0.999 582 F HN 0.200 nan 8.300 nan 0.000 0.475 583 L N 0.617 122.085 121.223 0.409 0.000 2.012 583 L HA -0.186 4.153 4.340 -0.003 0.000 0.210 583 L C 2.199 179.234 176.870 0.276 0.000 1.073 583 L CA 1.954 57.080 54.840 0.476 0.000 0.748 583 L CB -0.906 41.570 42.059 0.694 0.000 0.891 583 L HN 0.223 nan 8.230 nan 0.000 0.431 584 I N -0.612 120.123 120.570 0.276 0.000 2.493 584 I HA -0.265 3.903 4.170 -0.003 0.000 0.254 584 I C 2.426 178.601 176.117 0.096 0.000 1.160 584 I CA 1.080 62.517 61.300 0.228 0.000 1.445 584 I CB -0.327 37.901 38.000 0.379 0.000 1.086 584 I HN 0.309 nan 8.210 nan 0.000 0.433 585 K N 0.939 121.301 120.400 -0.063 0.000 2.160 585 K HA -0.213 4.105 4.320 -0.003 0.000 0.206 585 K C 1.365 177.786 176.600 -0.298 0.000 1.047 585 K CA 1.890 58.000 56.287 -0.295 0.000 0.930 585 K CB -0.231 31.929 32.500 -0.567 0.000 0.720 585 K HN 0.409 nan 8.250 nan 0.000 0.450 586 W N -0.087 121.260 121.300 0.078 0.000 3.278 586 W HA 0.250 4.908 4.660 -0.003 0.000 0.308 586 W C 2.104 178.607 176.519 -0.027 0.000 1.253 586 W CA -0.312 57.066 57.345 0.055 0.000 1.759 586 W CB 0.082 29.625 29.460 0.138 0.000 1.093 586 W HN 0.017 nan 8.180 nan 0.000 0.648 587 S N 1.310 117.099 115.700 0.148 0.000 2.378 587 S HA -0.315 4.153 4.470 -0.003 0.000 0.229 587 S C 1.505 176.103 174.600 -0.004 0.000 1.052 587 S CA 2.558 60.790 58.200 0.053 0.000 1.084 587 S CB -0.364 62.860 63.200 0.039 0.000 0.950 587 S HN 0.244 nan 8.310 nan 0.000 0.440 588 D N 0.296 120.704 120.400 0.012 0.000 2.106 588 D HA -0.133 4.506 4.640 -0.003 0.000 0.191 588 D C 2.457 178.722 176.300 -0.058 0.000 0.997 588 D CA 1.682 55.670 54.000 -0.019 0.000 0.834 588 D CB -0.202 40.604 40.800 0.011 0.000 0.956 588 D HN 0.586 nan 8.370 nan 0.000 0.448 589 Q N -0.378 119.391 119.800 -0.051 0.000 2.084 589 Q HA -0.107 4.231 4.340 -0.003 0.000 0.202 589 Q C 2.471 178.323 176.000 -0.248 0.000 0.978 589 Q CA 0.753 56.455 55.803 -0.168 0.000 0.844 589 Q CB -0.128 28.452 28.738 -0.263 0.000 0.898 589 Q HN 0.366 nan 8.270 nan 0.000 0.426 590 L N -0.008 121.088 121.223 -0.211 0.000 2.131 590 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 590 L C 2.367 179.148 176.870 -0.149 0.000 1.092 590 L CA 0.516 55.264 54.840 -0.153 0.000 0.759 590 L CB -0.313 41.747 42.059 0.002 0.000 0.903 590 L HN 0.342 nan 8.230 nan 0.000 0.435 591 M N -0.606 118.841 119.600 -0.255 0.000 2.346 591 M HA -0.154 4.324 4.480 -0.003 0.000 0.263 591 M C 1.380 177.331 176.300 -0.581 0.000 1.064 591 M CA 1.413 56.391 55.300 -0.536 0.000 1.083 591 M CB -0.688 31.723 32.600 -0.314 0.000 1.399 591 M HN 0.184 nan 8.290 nan 0.000 0.435 592 E N -0.823 119.216 120.200 -0.268 0.000 2.465 592 E HA 0.284 4.632 4.350 -0.003 0.000 0.195 592 E C 0.182 176.758 176.600 -0.041 0.000 1.028 592 E CA 0.080 56.398 56.400 -0.138 0.000 0.899 592 E CB 0.224 29.863 29.700 -0.101 0.000 1.032 592 E HN 0.447 nan 8.360 nan 0.000 0.468 593 M N 1.704 121.323 119.600 0.033 0.000 2.436 593 M HA 0.155 4.633 4.480 -0.003 0.000 0.331 593 M C -0.051 176.350 176.300 0.169 0.000 1.135 593 M CA -0.951 54.386 55.300 0.061 0.000 0.987 593 M CB 1.562 34.137 32.600 -0.042 0.000 1.687 593 M HN -0.141 nan 8.290 nan 0.000 0.445 594 D N 1.115 121.557 120.400 0.070 0.000 2.447 594 D HA 0.057 4.695 4.640 -0.003 0.000 0.265 594 D C 0.655 176.978 176.300 0.039 0.000 1.250 594 D CA -0.334 53.701 54.000 0.060 0.000 1.046 594 D CB 0.332 41.169 40.800 0.061 0.000 1.095 594 D HN 0.581 nan 8.370 nan 0.000 0.555 595 F N 0.415 120.316 119.950 -0.081 0.000 2.102 595 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 595 F C 2.446 178.196 175.800 -0.083 0.000 1.105 595 F CA 2.431 60.369 58.000 -0.103 0.000 1.239 595 F CB -0.264 38.688 39.000 -0.080 0.000 0.991 595 F HN 0.436 nan 8.300 nan 0.000 0.474 596 Q N 0.406 120.273 119.800 0.112 0.000 2.167 596 Q HA -0.177 4.162 4.340 -0.003 0.000 0.202 596 Q C 1.702 177.627 176.000 -0.125 0.000 0.970 596 Q CA 2.058 57.851 55.803 -0.017 0.000 0.855 596 Q CB -0.960 27.834 28.738 0.093 0.000 0.911 596 Q HN 0.583 nan 8.270 nan 0.000 0.438 597 E N 0.299 120.448 120.200 -0.084 0.000 2.072 597 E HA -0.126 4.222 4.350 -0.003 0.000 0.191 597 E C 1.946 178.466 176.600 -0.133 0.000 0.985 597 E CA 1.623 57.973 56.400 -0.083 0.000 0.801 597 E CB -0.080 29.583 29.700 -0.061 0.000 0.750 597 E HN 0.486 nan 8.360 nan 0.000 0.452 598 T N 1.476 115.906 114.554 -0.207 0.000 2.708 598 T HA -0.128 4.220 4.350 -0.003 0.000 0.266 598 T C 1.822 176.322 174.700 -0.333 0.000 1.037 598 T CA 0.871 62.808 62.100 -0.273 0.000 1.146 598 T CB -0.041 68.618 68.868 -0.349 0.000 0.865 598 T HN 0.063 nan 8.240 nan 0.000 0.435 599 I N 1.508 121.813 120.570 -0.442 0.000 2.286 599 I HA -0.074 4.095 4.170 -0.003 0.000 0.245 599 I C 2.625 178.611 176.117 -0.219 0.000 1.104 599 I CA 1.302 62.360 61.300 -0.404 0.000 1.397 599 I CB -1.856 35.797 38.000 -0.579 0.000 1.072 599 I HN 0.247 nan 8.210 nan 0.000 0.417 600 T N 1.335 115.788 114.554 -0.169 0.000 2.746 600 T HA -0.210 4.139 4.350 -0.003 0.000 0.267 600 T C 1.784 176.430 174.700 -0.090 0.000 1.039 600 T CA 1.511 63.551 62.100 -0.100 0.000 1.142 600 T CB -0.493 68.337 68.868 -0.065 0.000 0.866 600 T HN 0.246 nan 8.240 nan 0.000 0.444 601 F N 1.433 121.238 119.950 -0.241 0.000 2.128 601 F HA 0.098 4.624 4.527 -0.003 0.000 0.295 601 F C 1.856 177.460 175.800 -0.326 0.000 1.100 601 F CA 1.102 58.927 58.000 -0.293 0.000 1.260 601 F CB -0.292 38.519 39.000 -0.315 0.000 1.009 601 F HN 0.008 nan 8.300 nan 0.000 0.476 602 L N -0.124 121.009 121.223 -0.150 0.000 2.376 602 L HA -0.136 4.202 4.340 -0.003 0.000 0.219 602 L C 1.936 178.804 176.870 -0.003 0.000 1.133 602 L CA 0.878 55.612 54.840 -0.177 0.000 0.816 602 L CB -0.582 41.175 42.059 -0.505 0.000 0.933 602 L HN 0.300 nan 8.230 nan 0.000 0.449 603 Q N -0.369 119.391 119.800 -0.065 0.000 2.408 603 Q HA 0.092 4.430 4.340 -0.003 0.000 0.205 603 Q C 0.149 176.098 176.000 -0.086 0.000 0.919 603 Q CA 0.313 56.112 55.803 -0.007 0.000 0.932 603 Q CB 0.491 29.217 28.738 -0.019 0.000 1.058 603 Q HN 0.499 nan 8.270 nan 0.000 0.517 604 N N 1.573 120.144 118.700 -0.215 0.000 2.679 604 N HA 0.218 4.956 4.740 -0.003 0.000 0.302 604 N C -2.748 172.451 175.510 -0.519 0.000 1.941 604 N CA -0.833 52.052 53.050 -0.276 0.000 0.875 604 N CB 1.345 39.708 38.487 -0.207 0.000 1.278 604 N HN 0.112 nan 8.380 nan 0.000 0.490 605 P HA 0.169 nan 4.420 nan 0.000 0.272 605 P C -2.543 174.309 177.300 -0.745 0.000 1.230 605 P CA -0.941 61.538 63.100 -1.036 0.000 0.788 605 P CB 0.173 31.430 31.700 -0.740 0.000 0.949 606 P HA 0.094 nan 4.420 nan 0.000 0.231 606 P C 0.398 177.680 177.300 -0.031 0.000 1.811 606 P CA 0.030 62.951 63.100 -0.299 0.000 1.051 606 P CB -0.806 30.795 31.700 -0.164 0.000 1.951 607 T N -3.853 110.597 114.554 -0.172 0.000 3.085 607 T HA 0.159 4.508 4.350 -0.003 0.000 0.264 607 T C 1.732 176.419 174.700 -0.021 0.000 1.019 607 T CA 0.221 62.128 62.100 -0.322 0.000 0.910 607 T CB -0.227 68.280 68.868 -0.602 0.000 1.059 607 T HN 0.104 nan 8.240 nan 0.000 0.542 608 K N 1.935 122.351 120.400 0.027 0.000 2.211 608 K HA -0.085 4.234 4.320 -0.003 0.000 0.204 608 K C 1.569 178.252 176.600 0.138 0.000 1.047 608 K CA 1.678 57.999 56.287 0.056 0.000 0.935 608 K CB -0.832 31.678 32.500 0.017 0.000 0.728 608 K HN 0.559 nan 8.250 nan 0.000 0.452 609 D N -1.979 118.559 120.400 0.230 0.000 2.402 609 D HA 0.071 4.710 4.640 -0.003 0.000 0.216 609 D C -0.706 175.789 176.300 0.324 0.000 1.128 609 D CA -0.521 53.617 54.000 0.231 0.000 0.833 609 D CB -0.067 40.840 40.800 0.178 0.000 0.971 609 D HN 0.461 nan 8.370 nan 0.000 0.503 610 W N 2.875 124.242 121.300 0.110 0.000 2.193 610 W HA 0.076 4.734 4.660 -0.003 0.000 0.338 610 W C 1.431 177.978 176.519 0.045 0.000 1.310 610 W CA -0.291 57.116 57.345 0.104 0.000 1.243 610 W CB 0.338 29.897 29.460 0.165 0.000 1.165 610 W HN -0.194 nan 8.180 nan 0.000 0.566 611 T N -1.009 113.624 114.554 0.131 0.000 2.923 611 T HA 0.278 4.626 4.350 -0.003 0.000 0.281 611 T C 0.865 175.584 174.700 0.032 0.000 0.995 611 T CA -0.674 61.460 62.100 0.057 0.000 0.985 611 T CB 1.338 70.207 68.868 0.002 0.000 1.114 611 T HN 0.528 nan 8.240 nan 0.000 0.548 612 E N -0.044 120.163 120.200 0.012 0.000 2.267 612 E HA -0.118 4.231 4.350 -0.003 0.000 0.197 612 E C 1.746 178.334 176.600 -0.020 0.000 0.998 612 E CA 1.290 57.690 56.400 0.000 0.000 0.830 612 E CB -0.274 29.428 29.700 0.003 0.000 0.751 612 E HN 0.648 nan 8.360 nan 0.000 0.491 613 T N 0.844 115.372 114.554 -0.042 0.000 2.937 613 T HA -0.078 4.270 4.350 -0.003 0.000 0.260 613 T C 1.328 175.941 174.700 -0.145 0.000 1.051 613 T CA 0.562 62.622 62.100 -0.067 0.000 1.141 613 T CB -0.062 68.771 68.868 -0.059 0.000 0.879 613 T HN 0.143 nan 8.240 nan 0.000 0.459 614 D N 1.149 121.405 120.400 -0.240 0.000 2.106 614 D HA -0.114 4.524 4.640 -0.003 0.000 0.191 614 D C 2.008 178.083 176.300 -0.374 0.000 0.997 614 D CA 1.168 54.853 54.000 -0.526 0.000 0.834 614 D CB -0.151 40.135 40.800 -0.856 0.000 0.956 614 D HN 0.263 nan 8.370 nan 0.000 0.448 615 I N 1.367 121.880 120.570 -0.095 0.000 2.353 615 I HA -0.177 3.991 4.170 -0.003 0.000 0.248 615 I C 2.209 178.328 176.117 0.003 0.000 1.119 615 I CA 1.031 62.347 61.300 0.027 0.000 1.417 615 I CB -0.284 37.710 38.000 -0.010 0.000 1.078 615 I HN -0.079 nan 8.210 nan 0.000 0.421 616 E N 0.546 120.741 120.200 -0.009 0.000 2.070 616 E HA -0.292 4.056 4.350 -0.003 0.000 0.197 616 E C 2.131 178.756 176.600 0.042 0.000 1.004 616 E CA 1.916 58.336 56.400 0.033 0.000 0.805 616 E CB -0.322 29.399 29.700 0.035 0.000 0.744 616 E HN 0.516 nan 8.360 nan 0.000 0.451 617 M N -0.014 119.569 119.600 -0.029 0.000 2.159 617 M HA -0.165 4.313 4.480 -0.003 0.000 0.263 617 M C 2.532 178.813 176.300 -0.031 0.000 1.063 617 M CA 0.889 56.163 55.300 -0.044 0.000 1.110 617 M CB -0.161 32.368 32.600 -0.118 0.000 1.374 617 M HN 0.150 nan 8.290 nan 0.000 0.411 618 L N 0.514 121.728 121.223 -0.016 0.000 2.017 618 L HA -0.166 4.173 4.340 -0.003 0.000 0.208 618 L C 2.055 178.967 176.870 0.070 0.000 1.073 618 L CA 1.743 56.609 54.840 0.044 0.000 0.745 618 L CB -0.404 41.775 42.059 0.200 0.000 0.894 618 L HN 0.216 nan 8.230 nan 0.000 0.432 619 L N -0.851 120.446 121.223 0.123 0.000 2.083 619 L HA -0.189 4.150 4.340 -0.003 0.000 0.209 619 L C 2.723 179.843 176.870 0.418 0.000 1.083 619 L CA 1.470 56.449 54.840 0.231 0.000 0.752 619 L CB -0.854 41.291 42.059 0.142 0.000 0.899 619 L HN 0.510 nan 8.230 nan 0.000 0.433 620 S N -0.792 115.105 115.700 0.328 0.000 2.387 620 S HA -0.223 4.245 4.470 -0.003 0.000 0.226 620 S C 1.884 176.604 174.600 0.200 0.000 1.026 620 S CA 1.132 59.540 58.200 0.347 0.000 0.972 620 S CB -0.248 63.077 63.200 0.208 0.000 0.814 620 S HN 0.506 nan 8.310 nan 0.000 0.477 621 E N 1.619 121.821 120.200 0.004 0.000 2.051 621 E HA -0.097 4.251 4.350 -0.003 0.000 0.192 621 E C 2.215 178.595 176.600 -0.366 0.000 0.991 621 E CA 1.016 57.241 56.400 -0.292 0.000 0.799 621 E CB -0.595 28.815 29.700 -0.483 0.000 0.748 621 E HN 0.652 nan 8.360 nan 0.000 0.449 622 A N 0.885 123.643 122.820 -0.102 0.000 1.873 622 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 622 A C 2.077 179.835 177.584 0.291 0.000 1.193 622 A CA 1.760 53.870 52.037 0.123 0.000 0.629 622 A CB -1.171 17.834 19.000 0.009 0.000 0.826 622 A HN 0.553 nan 8.150 nan 0.000 0.447 623 F N 0.435 120.584 119.950 0.332 0.000 2.095 623 F HA -0.190 4.335 4.527 -0.003 0.000 0.298 623 F C 1.986 177.834 175.800 0.080 0.000 1.104 623 F CA 1.881 60.084 58.000 0.339 0.000 1.232 623 F CB -0.318 38.901 39.000 0.366 0.000 0.987 623 F HN 0.200 nan 8.300 nan 0.000 0.475 624 I N -1.093 119.529 120.570 0.087 0.000 2.127 624 I HA -0.339 3.830 4.170 -0.003 0.000 0.241 624 I C 2.142 178.278 176.117 0.031 0.000 1.075 624 I CA 1.370 62.652 61.300 -0.029 0.000 1.334 624 I CB -0.733 37.299 38.000 0.053 0.000 1.040 624 I HN 0.221 nan 8.210 nan 0.000 0.405 625 W N 1.025 122.322 121.300 -0.006 0.000 2.342 625 W HA -0.235 4.423 4.660 -0.003 0.000 0.297 625 W C 2.686 179.057 176.519 -0.246 0.000 1.213 625 W CA 1.286 58.691 57.345 0.100 0.000 1.251 625 W CB -1.201 28.550 29.460 0.485 0.000 1.136 625 W HN 0.318 nan 8.180 nan 0.000 0.526 626 Q N -0.032 119.466 119.800 -0.504 0.000 2.096 626 Q HA -0.187 4.151 4.340 -0.003 0.000 0.204 626 Q C 2.156 177.783 176.000 -0.622 0.000 0.982 626 Q CA 2.495 57.551 55.803 -1.246 0.000 0.850 626 Q CB -0.212 28.016 28.738 -0.851 0.000 0.901 626 Q HN 0.074 nan 8.270 nan 0.000 0.422 627 S N 0.236 115.640 115.700 -0.493 0.000 2.371 627 S HA -0.097 4.371 4.470 -0.003 0.000 0.224 627 S C 1.690 176.119 174.600 -0.285 0.000 1.029 627 S CA 0.757 58.728 58.200 -0.382 0.000 0.978 627 S CB -0.132 62.817 63.200 -0.418 0.000 0.833 627 S HN 0.266 nan 8.310 nan 0.000 0.466 628 L N 0.075 121.102 121.223 -0.328 0.000 2.095 628 L HA 0.135 4.474 4.340 -0.003 0.000 0.204 628 L C 0.668 177.253 176.870 -0.475 0.000 1.080 628 L CA 1.566 56.106 54.840 -0.499 0.000 0.759 628 L CB -0.508 41.030 42.059 -0.869 0.000 0.914 628 L HN 0.370 nan 8.230 nan 0.000 0.439 629 Y N -1.510 118.808 120.300 0.031 0.000 2.801 629 Y HA 0.179 4.728 4.550 -0.002 0.000 0.318 629 Y C 1.785 177.774 175.900 0.149 0.000 1.073 629 Y CA -0.262 57.891 58.100 0.089 0.000 1.360 629 Y CB -0.033 38.505 38.460 0.129 0.000 1.220 629 Y HN 0.039 nan 8.280 nan 0.000 0.536 630 K N 1.126 121.594 120.400 0.113 0.000 2.076 630 K HA -0.090 4.228 4.320 -0.003 0.000 0.204 630 K C 0.656 177.309 176.600 0.089 0.000 1.051 630 K CA 1.127 57.464 56.287 0.083 0.000 0.949 630 K CB -0.119 32.363 32.500 -0.031 0.000 0.726 630 K HN 0.484 nan 8.250 nan 0.000 0.443 631 D N 0.617 121.053 120.400 0.060 0.000 2.508 631 D HA 0.442 5.080 4.640 -0.003 0.000 0.224 631 D C -0.614 175.725 176.300 0.064 0.000 1.171 631 D CA 0.307 54.335 54.000 0.048 0.000 1.006 631 D CB 0.020 40.834 40.800 0.023 0.000 1.073 631 D HN 0.348 nan 8.370 nan 0.000 0.513 632 A N 0.991 123.852 122.820 0.069 0.000 2.483 632 A HA 0.707 5.025 4.320 -0.003 0.000 0.298 632 A C 0.248 177.858 177.584 0.043 0.000 1.052 632 A CA 0.243 52.313 52.037 0.055 0.000 0.978 632 A CB 0.474 19.525 19.000 0.084 0.000 1.506 632 A HN 1.192 nan 8.150 nan 0.000 0.388 633 T N 0.000 114.564 114.554 0.017 0.000 3.816 633 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 633 T CA 0.000 62.105 62.100 0.008 0.000 1.349 633 T CB 0.000 68.876 68.868 0.014 0.000 0.612 633 T HN 0.000 nan 8.240 nan 0.000 0.658