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 1i1a_1_C DATA FIRST_RESID 239 DATA SEQUENCE SVFIFPPKTK DVLTITLTPK VTcVVVDISQ NDPEVRFSWF IDDVEVHTAQ DATA SEQUENCE THAPEKQSNS TLRSVSELPI VHRDWLNGKT FKcKVNSGAF PAPIEKSISK DATA SEQUENCE PEGTPRGPQV YTMAPPKEEM TQSQVSITcM VKGFYPPDIY TEWKMNGQPQ DATA SEQUENCE ENYKNTPPTM DTDGSYFLYS KLNVKKETWQ QGNTFTcSVL HEGLHNHHTE DATA SEQUENCE KSLSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 239 S HA 0.000 nan 4.470 nan 0.000 0.327 239 S C 0.000 174.329 174.600 -0.452 0.000 1.055 239 S CA 0.000 58.024 58.200 -0.293 0.000 1.107 239 S CB 0.000 63.097 63.200 -0.171 0.000 0.593 240 V N 4.175 123.653 119.914 -0.728 0.000 2.715 240 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 240 V C -1.279 174.175 176.094 -1.066 0.000 1.054 240 V CA -0.503 61.412 62.300 -0.641 0.000 0.928 240 V CB 1.588 33.217 31.823 -0.324 0.000 1.007 240 V HN 0.764 nan 8.190 nan 0.000 0.437 241 F N 3.500 123.427 119.950 -0.039 0.000 2.569 241 F HA 0.665 5.192 4.527 -0.000 0.000 0.312 241 F C -0.467 175.108 175.800 -0.374 0.000 1.109 241 F CA -0.740 57.117 58.000 -0.238 0.000 0.919 241 F CB 1.877 40.747 39.000 -0.218 0.000 1.211 241 F HN 0.291 nan 8.300 nan 0.000 0.446 242 I N 3.399 123.760 120.570 -0.349 0.000 2.378 242 I HA 0.634 4.803 4.170 -0.000 0.000 0.291 242 I C -1.664 174.158 176.117 -0.492 0.000 0.992 242 I CA -0.536 60.613 61.300 -0.252 0.000 1.154 242 I CB 0.473 38.436 38.000 -0.062 0.000 1.315 242 I HN 0.348 nan 8.210 nan 0.000 0.448 243 F N 8.342 128.384 119.950 0.154 0.000 2.540 243 F HA 0.661 5.188 4.527 -0.000 0.000 0.317 243 F C -2.180 173.632 175.800 0.020 0.000 1.104 243 F CA -2.002 56.048 58.000 0.085 0.000 0.913 243 F CB 1.494 40.526 39.000 0.053 0.000 1.170 243 F HN 0.321 nan 8.300 nan 0.000 0.450 244 P HA 0.324 nan 4.420 nan 0.000 0.277 244 P C -2.788 174.347 177.300 -0.276 0.000 1.271 244 P CA -1.624 61.399 63.100 -0.128 0.000 0.795 244 P CB 0.485 32.178 31.700 -0.011 0.000 1.101 245 P HA 0.293 nan 4.420 nan 0.000 0.276 245 P C -0.544 176.534 177.300 -0.371 0.000 1.244 245 P CA -0.279 62.510 63.100 -0.519 0.000 0.801 245 P CB 0.259 31.496 31.700 -0.771 0.000 1.006 246 K N 0.429 120.679 120.400 -0.251 0.000 2.382 246 K HA 0.118 4.438 4.320 -0.000 0.000 0.275 246 K C 1.423 177.918 176.600 -0.175 0.000 1.009 246 K CA 0.516 56.711 56.287 -0.154 0.000 0.970 246 K CB -0.463 31.971 32.500 -0.110 0.000 0.934 246 K HN 0.360 nan 8.250 nan 0.000 0.479 247 T N 1.817 116.313 114.554 -0.097 0.000 2.833 247 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 247 T C 1.594 176.230 174.700 -0.106 0.000 1.054 247 T CA 1.239 63.288 62.100 -0.084 0.000 1.135 247 T CB -0.025 68.843 68.868 -0.000 0.000 0.869 247 T HN 0.494 nan 8.240 nan 0.000 0.466 248 K N 0.787 121.099 120.400 -0.146 0.000 1.985 248 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 248 K C 1.860 178.359 176.600 -0.168 0.000 1.047 248 K CA 1.800 57.918 56.287 -0.280 0.000 0.932 248 K CB -0.141 32.050 32.500 -0.514 0.000 0.716 248 K HN 0.180 nan 8.250 nan 0.000 0.439 249 D N 0.340 120.648 120.400 -0.153 0.000 2.149 249 D HA -0.144 4.495 4.640 -0.000 0.000 0.198 249 D C 1.909 178.189 176.300 -0.034 0.000 0.990 249 D CA 0.862 54.800 54.000 -0.104 0.000 0.839 249 D CB -0.213 40.485 40.800 -0.169 0.000 0.948 249 D HN 0.048 nan 8.370 nan 0.000 0.460 250 V N 0.627 120.479 119.914 -0.104 0.000 2.548 250 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 250 V C 2.305 178.495 176.094 0.161 0.000 1.055 250 V CA 0.956 63.245 62.300 -0.018 0.000 1.065 250 V CB -0.189 31.518 31.823 -0.193 0.000 0.681 250 V HN 0.220 nan 8.190 nan 0.000 0.462 251 L N -0.281 120.968 121.223 0.043 0.000 2.509 251 L HA 0.113 4.453 4.340 -0.000 0.000 0.222 251 L C 1.097 178.089 176.870 0.203 0.000 1.123 251 L CA 0.698 55.585 54.840 0.080 0.000 0.856 251 L CB 0.058 42.103 42.059 -0.023 0.000 0.985 251 L HN 0.406 nan 8.230 nan 0.000 0.456 252 T N -2.075 112.526 114.554 0.078 0.000 2.833 252 T HA 0.275 4.625 4.350 -0.000 0.000 0.297 252 T C 0.940 175.577 174.700 -0.104 0.000 1.015 252 T CA -0.515 61.580 62.100 -0.009 0.000 0.963 252 T CB 1.611 70.454 68.868 -0.043 0.000 0.955 252 T HN 0.043 nan 8.240 nan 0.000 0.449 253 I N 3.796 124.179 120.570 -0.311 0.000 2.335 253 I HA -0.125 4.044 4.170 -0.000 0.000 0.251 253 I C 2.458 178.439 176.117 -0.227 0.000 1.129 253 I CA 1.383 62.311 61.300 -0.620 0.000 1.402 253 I CB 0.086 37.847 38.000 -0.399 0.000 1.069 253 I HN 0.700 nan 8.210 nan 0.000 0.424 254 T N 1.212 115.708 114.554 -0.096 0.000 3.007 254 T HA 0.023 4.373 4.350 -0.000 0.000 0.270 254 T C 0.805 175.521 174.700 0.026 0.000 1.107 254 T CA 0.533 62.617 62.100 -0.028 0.000 1.118 254 T CB -0.119 68.723 68.868 -0.045 0.000 0.889 254 T HN 0.078 nan 8.240 nan 0.000 0.506 255 L N 0.225 121.492 121.223 0.073 0.000 2.400 255 L HA 0.422 4.762 4.340 -0.000 0.000 0.264 255 L C 0.195 177.111 176.870 0.077 0.000 1.061 255 L CA -0.714 54.161 54.840 0.058 0.000 0.799 255 L CB 1.260 43.324 42.059 0.008 0.000 1.240 255 L HN -0.178 nan 8.230 nan 0.000 0.461 256 T N 2.219 116.746 114.554 -0.046 0.000 2.893 256 T HA 0.303 4.653 4.350 -0.000 0.000 0.324 256 T C -2.501 172.064 174.700 -0.225 0.000 1.082 256 T CA -1.066 60.949 62.100 -0.142 0.000 0.983 256 T CB 1.050 69.853 68.868 -0.108 0.000 1.005 256 T HN 0.319 nan 8.240 nan 0.000 0.475 257 P HA 0.268 nan 4.420 nan 0.000 0.271 257 P C -0.739 176.336 177.300 -0.374 0.000 1.226 257 P CA -0.391 62.473 63.100 -0.392 0.000 0.765 257 P CB 0.900 32.289 31.700 -0.519 0.000 0.835 258 K N 1.855 122.050 120.400 -0.340 0.000 2.371 258 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 258 K C -0.802 175.593 176.600 -0.342 0.000 0.934 258 K CA -1.169 54.921 56.287 -0.329 0.000 0.798 258 K CB 2.494 34.847 32.500 -0.246 0.000 1.204 258 K HN 0.145 nan 8.250 nan 0.000 0.427 259 V N 2.392 122.082 119.914 -0.373 0.000 2.439 259 V HA 0.262 4.382 4.120 -0.000 0.000 0.282 259 V C -0.341 175.710 176.094 -0.072 0.000 1.039 259 V CA -0.265 61.893 62.300 -0.236 0.000 0.913 259 V CB 1.646 33.344 31.823 -0.208 0.000 0.983 259 V HN 0.793 nan 8.190 nan 0.000 0.460 260 T N 3.681 118.321 114.554 0.143 0.000 2.855 260 T HA 0.418 4.768 4.350 -0.000 0.000 0.281 260 T C -0.654 174.305 174.700 0.432 0.000 1.007 260 T CA -0.375 61.892 62.100 0.278 0.000 1.009 260 T CB 1.374 70.397 68.868 0.258 0.000 0.983 260 T HN 0.655 nan 8.240 nan 0.000 0.455 261 c N 3.478 122.332 118.600 0.423 0.000 2.346 261 c HA 0.716 5.286 4.570 -0.000 0.000 0.326 261 c C -0.433 173.844 174.090 0.311 0.000 1.224 261 c CA -0.383 56.122 56.329 0.293 0.000 1.408 261 c CB -0.320 42.261 42.510 0.118 0.000 2.089 261 c HN 0.766 nan 8.230 nan 0.000 0.456 262 V N 5.924 126.060 119.914 0.370 0.000 2.555 262 V HA 0.624 4.744 4.120 -0.000 0.000 0.302 262 V C -0.428 175.875 176.094 0.348 0.000 1.038 262 V CA -0.505 62.043 62.300 0.414 0.000 0.887 262 V CB 1.859 33.998 31.823 0.527 0.000 0.991 262 V HN 0.606 nan 8.190 nan 0.000 0.434 263 V N 5.171 125.280 119.914 0.325 0.000 2.378 263 V HA 0.606 4.726 4.120 -0.000 0.000 0.288 263 V C 0.032 176.259 176.094 0.223 0.000 1.016 263 V CA -0.546 61.883 62.300 0.215 0.000 0.840 263 V CB 1.482 33.422 31.823 0.195 0.000 0.994 263 V HN 0.776 nan 8.190 nan 0.000 0.431 264 V N 0.753 120.795 119.914 0.214 0.000 3.267 264 V HA 0.787 4.907 4.120 -0.000 0.000 0.317 264 V C -0.426 175.767 176.094 0.166 0.000 1.131 264 V CA -0.898 61.529 62.300 0.211 0.000 1.031 264 V CB 1.549 33.536 31.823 0.272 0.000 1.159 264 V HN 0.805 nan 8.190 nan 0.000 0.454 265 D N 0.324 120.809 120.400 0.142 0.000 3.908 265 D HA -0.136 4.504 4.640 -0.000 0.000 0.237 265 D C -0.755 175.614 176.300 0.115 0.000 1.091 265 D CA 1.393 55.463 54.000 0.117 0.000 1.147 265 D CB -1.012 39.857 40.800 0.115 0.000 0.857 265 D HN 0.763 nan 8.370 nan 0.000 0.410 266 I N 1.036 121.655 120.570 0.081 0.000 2.603 266 I HA 0.055 4.225 4.170 -0.000 0.000 0.276 266 I C 0.711 176.845 176.117 0.028 0.000 1.133 266 I CA -0.578 60.750 61.300 0.046 0.000 1.070 266 I CB 1.495 39.509 38.000 0.023 0.000 1.215 266 I HN 0.169 nan 8.210 nan 0.000 0.487 267 S N 4.342 120.057 115.700 0.025 0.000 3.048 267 S HA 0.103 4.573 4.470 -0.000 0.000 0.254 267 S C 0.419 175.021 174.600 0.003 0.000 1.084 267 S CA -0.218 57.993 58.200 0.018 0.000 1.195 267 S CB -0.434 62.779 63.200 0.021 0.000 0.870 267 S HN 0.721 nan 8.310 nan 0.000 0.483 268 Q N -0.037 119.760 119.800 -0.005 0.000 2.407 268 Q HA -0.126 4.214 4.340 -0.000 0.000 0.323 268 Q C -0.351 175.628 176.000 -0.035 0.000 1.421 268 Q CA 0.230 56.023 55.803 -0.017 0.000 0.799 268 Q CB -1.648 27.086 28.738 -0.008 0.000 1.073 268 Q HN 0.649 nan 8.270 nan 0.000 0.345 269 N N 1.237 119.898 118.700 -0.064 0.000 1.784 269 N HA 0.099 4.839 4.740 -0.000 0.000 0.206 269 N C 0.241 175.692 175.510 -0.098 0.000 1.201 269 N CA 0.419 53.415 53.050 -0.090 0.000 1.029 269 N CB 0.244 38.641 38.487 -0.150 0.000 1.344 269 N HN 0.496 nan 8.380 nan 0.000 0.412 270 D N 1.299 121.611 120.400 -0.146 0.000 2.863 270 D HA 0.164 4.803 4.640 -0.000 0.000 0.323 270 D C -2.078 174.135 176.300 -0.144 0.000 1.286 270 D CA -1.267 52.657 54.000 -0.127 0.000 0.921 270 D CB 0.903 41.623 40.800 -0.134 0.000 1.024 270 D HN 0.187 nan 8.370 nan 0.000 0.505 271 P HA -0.193 nan 4.420 nan 0.000 0.229 271 P C 0.497 177.756 177.300 -0.068 0.000 1.147 271 P CA 0.745 63.794 63.100 -0.086 0.000 0.766 271 P CB 0.120 31.797 31.700 -0.038 0.000 0.775 272 E N -0.091 120.065 120.200 -0.073 0.000 2.505 272 E HA 0.042 4.392 4.350 -0.000 0.000 0.197 272 E C 0.152 176.703 176.600 -0.081 0.000 1.111 272 E CA -0.328 56.044 56.400 -0.047 0.000 0.887 272 E CB -0.373 29.303 29.700 -0.040 0.000 0.913 272 E HN 0.058 nan 8.360 nan 0.000 0.517 273 V N 3.217 123.042 119.914 -0.149 0.000 3.036 273 V HA -0.270 3.850 4.120 -0.000 0.000 0.283 273 V C 0.861 176.776 176.094 -0.299 0.000 1.064 273 V CA 1.076 63.218 62.300 -0.263 0.000 1.222 273 V CB -1.070 30.566 31.823 -0.311 0.000 0.785 273 V HN 0.297 nan 8.190 nan 0.000 0.433 274 R N 3.686 124.052 120.500 -0.224 0.000 2.827 274 R HA 0.447 4.787 4.340 -0.000 0.000 0.269 274 R C -0.674 175.473 176.300 -0.256 0.000 1.048 274 R CA 0.024 56.050 56.100 -0.124 0.000 1.173 274 R CB 0.383 30.654 30.300 -0.049 0.000 1.070 274 R HN 0.491 nan 8.270 nan 0.000 0.498 275 F N -0.631 119.343 119.950 0.040 0.000 2.573 275 F HA 0.258 4.785 4.527 -0.000 0.000 0.316 275 F C -0.608 175.191 175.800 -0.001 0.000 1.148 275 F CA -0.467 57.541 58.000 0.014 0.000 0.940 275 F CB 2.329 41.388 39.000 0.100 0.000 1.214 275 F HN 0.329 nan 8.300 nan 0.000 0.448 276 S N 2.803 118.570 115.700 0.112 0.000 2.519 276 S HA 0.568 5.038 4.470 -0.000 0.000 0.309 276 S C -1.461 172.955 174.600 -0.306 0.000 1.100 276 S CA -0.635 57.529 58.200 -0.061 0.000 1.059 276 S CB 0.963 64.195 63.200 0.053 0.000 1.008 276 S HN 0.506 nan 8.310 nan 0.000 0.478 277 W N 2.101 123.118 121.300 -0.473 0.000 2.719 277 W HA 0.775 5.435 4.660 -0.000 0.000 0.352 277 W C -1.086 174.963 176.519 -0.785 0.000 1.085 277 W CA -0.644 56.492 57.345 -0.348 0.000 1.187 277 W CB 1.029 30.399 29.460 -0.150 0.000 1.417 277 W HN 0.498 nan 8.180 nan 0.000 0.557 278 F N 2.120 122.234 119.950 0.272 0.000 2.628 278 F HA 0.515 5.042 4.527 -0.000 0.000 0.309 278 F C -0.548 175.308 175.800 0.093 0.000 1.108 278 F CA -1.222 56.850 58.000 0.120 0.000 0.971 278 F CB 1.080 40.105 39.000 0.043 0.000 1.279 278 F HN -0.063 nan 8.300 nan 0.000 0.441 279 I N 2.524 123.190 120.570 0.160 0.000 2.382 279 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 279 I C -0.812 175.255 176.117 -0.084 0.000 1.007 279 I CA -0.558 60.699 61.300 -0.071 0.000 1.142 279 I CB 1.375 39.338 38.000 -0.061 0.000 1.289 279 I HN 0.612 nan 8.210 nan 0.000 0.453 280 D N 4.706 125.009 120.400 -0.162 0.000 2.699 280 D HA -0.191 4.449 4.640 -0.000 0.000 0.239 280 D C -0.102 176.177 176.300 -0.035 0.000 1.136 280 D CA 1.052 54.985 54.000 -0.112 0.000 0.668 280 D CB -0.804 39.929 40.800 -0.111 0.000 1.060 280 D HN 0.728 nan 8.370 nan 0.000 0.429 281 D N -2.112 118.287 120.400 -0.001 0.000 2.772 281 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 281 D C -0.381 175.989 176.300 0.116 0.000 1.143 281 D CA 0.935 54.934 54.000 -0.002 0.000 0.700 281 D CB -0.936 39.815 40.800 -0.081 0.000 1.076 281 D HN 0.295 nan 8.370 nan 0.000 0.430 282 V N 0.608 120.655 119.914 0.221 0.000 2.483 282 V HA 0.202 4.322 4.120 -0.000 0.000 0.297 282 V C 0.583 176.819 176.094 0.238 0.000 1.027 282 V CA -0.898 61.529 62.300 0.212 0.000 0.855 282 V CB 2.115 33.992 31.823 0.090 0.000 0.995 282 V HN 0.080 nan 8.190 nan 0.000 0.424 283 E N 3.482 123.810 120.200 0.214 0.000 2.436 283 E HA 0.383 4.733 4.350 -0.000 0.000 0.262 283 E C -0.724 175.667 176.600 -0.348 0.000 1.063 283 E CA -0.086 56.145 56.400 -0.281 0.000 0.944 283 E CB 1.036 30.606 29.700 -0.218 0.000 0.950 283 E HN 0.644 nan 8.360 nan 0.000 0.444 284 V N 1.299 120.873 119.914 -0.567 0.000 3.012 284 V HA 0.346 4.466 4.120 -0.000 0.000 0.307 284 V C -0.802 174.889 176.094 -0.672 0.000 1.166 284 V CA -0.938 61.048 62.300 -0.523 0.000 0.974 284 V CB 1.950 33.658 31.823 -0.192 0.000 1.040 284 V HN 0.804 nan 8.190 nan 0.000 0.428 285 H N 1.271 120.324 119.070 -0.028 0.000 2.500 285 H HA 0.411 4.967 4.556 -0.000 0.000 0.243 285 H C 0.169 175.471 175.328 -0.042 0.000 1.318 285 H CA -0.029 56.007 56.048 -0.020 0.000 1.077 285 H CB 1.037 30.794 29.762 -0.009 0.000 1.748 285 H HN 0.772 nan 8.280 nan 0.000 0.556 286 T N -0.403 114.121 114.554 -0.050 0.000 2.971 286 T HA 0.217 4.566 4.350 -0.000 0.000 0.252 286 T C 1.475 176.073 174.700 -0.170 0.000 1.022 286 T CA 0.216 62.264 62.100 -0.088 0.000 0.980 286 T CB 0.497 69.302 68.868 -0.106 0.000 1.044 286 T HN 0.552 nan 8.240 nan 0.000 0.501 287 A N 1.591 124.251 122.820 -0.268 0.000 2.552 287 A HA 0.171 4.491 4.320 -0.000 0.000 0.241 287 A C 0.067 177.503 177.584 -0.246 0.000 1.103 287 A CA 0.444 52.241 52.037 -0.400 0.000 0.789 287 A CB 0.074 18.777 19.000 -0.494 0.000 1.050 287 A HN 0.484 nan 8.150 nan 0.000 0.515 288 Q N 0.016 119.630 119.800 -0.310 0.000 2.490 288 Q HA 0.334 4.674 4.340 -0.000 0.000 0.255 288 Q C -1.134 174.567 176.000 -0.498 0.000 0.997 288 Q CA -0.202 55.423 55.803 -0.297 0.000 0.709 288 Q CB 1.792 30.382 28.738 -0.246 0.000 1.255 288 Q HN 0.726 nan 8.270 nan 0.000 0.486 289 T N 2.052 116.410 114.554 -0.326 0.000 2.889 289 T HA 0.290 4.640 4.350 -0.000 0.000 0.291 289 T C -0.481 174.068 174.700 -0.253 0.000 0.995 289 T CA -0.446 61.483 62.100 -0.286 0.000 1.092 289 T CB 0.485 69.360 68.868 0.011 0.000 0.954 289 T HN 0.327 nan 8.240 nan 0.000 0.506 290 H N 1.360 120.467 119.070 0.062 0.000 2.595 290 H HA 0.497 5.053 4.556 -0.000 0.000 0.313 290 H C 0.368 175.752 175.328 0.095 0.000 1.023 290 H CA -0.982 55.105 56.048 0.064 0.000 1.218 290 H CB 0.561 30.348 29.762 0.042 0.000 1.403 290 H HN 0.914 nan 8.280 nan 0.000 0.477 291 A N 6.504 129.448 122.820 0.207 0.000 2.608 291 A HA -0.063 4.256 4.320 -0.000 0.000 0.247 291 A C -1.564 176.104 177.584 0.140 0.000 0.972 291 A CA -0.532 51.592 52.037 0.144 0.000 0.838 291 A CB -0.587 18.475 19.000 0.102 0.000 0.856 291 A HN 0.490 nan 8.150 nan 0.000 0.478 292 P HA 0.063 nan 4.420 nan 0.000 0.271 292 P C -0.387 176.967 177.300 0.090 0.000 1.212 292 P CA 0.530 63.698 63.100 0.113 0.000 0.788 292 P CB 0.386 32.136 31.700 0.084 0.000 0.865 293 E N -0.387 119.865 120.200 0.086 0.000 2.291 293 E HA 0.262 4.612 4.350 -0.000 0.000 0.276 293 E C -0.769 175.868 176.600 0.061 0.000 0.896 293 E CA -0.860 55.580 56.400 0.066 0.000 0.774 293 E CB 2.106 31.845 29.700 0.066 0.000 1.227 293 E HN 0.291 nan 8.360 nan 0.000 0.413 294 K N 2.536 122.964 120.400 0.047 0.000 2.276 294 K HA 0.137 4.457 4.320 -0.000 0.000 0.283 294 K C -0.113 176.510 176.600 0.039 0.000 1.044 294 K CA -0.238 56.074 56.287 0.042 0.000 0.944 294 K CB 0.828 33.347 32.500 0.033 0.000 1.012 294 K HN 0.348 nan 8.250 nan 0.000 0.472 295 Q N 0.593 120.418 119.800 0.043 0.000 2.298 295 Q HA 0.168 4.508 4.340 -0.000 0.000 0.181 295 Q C -0.132 175.886 176.000 0.030 0.000 1.004 295 Q CA 0.002 55.828 55.803 0.038 0.000 1.050 295 Q CB 1.392 30.157 28.738 0.046 0.000 1.254 295 Q HN 0.751 nan 8.270 nan 0.000 0.531 296 S N 0.825 116.541 115.700 0.027 0.000 2.994 296 S HA 0.116 4.586 4.470 -0.000 0.000 0.247 296 S C -0.075 174.540 174.600 0.024 0.000 1.323 296 S CA -0.008 58.205 58.200 0.022 0.000 1.246 296 S CB -1.057 62.153 63.200 0.017 0.000 0.994 296 S HN 0.572 nan 8.310 nan 0.000 0.484 297 N N -1.291 117.426 118.700 0.028 0.000 1.958 297 N HA 0.100 4.840 4.740 -0.000 0.000 0.223 297 N C 0.055 175.583 175.510 0.031 0.000 1.395 297 N CA 0.104 53.172 53.050 0.030 0.000 0.737 297 N CB -0.223 38.286 38.487 0.036 0.000 1.155 297 N HN 0.160 nan 8.380 nan 0.000 0.529 298 S N -1.030 114.688 115.700 0.029 0.000 3.261 298 S HA -0.189 4.281 4.470 -0.000 0.000 0.287 298 S C 0.170 174.790 174.600 0.033 0.000 1.281 298 S CA 1.359 59.575 58.200 0.028 0.000 1.053 298 S CB -2.350 60.864 63.200 0.023 0.000 1.251 298 S HN 0.945 nan 8.310 nan 0.000 0.659 299 T N -0.130 114.449 114.554 0.042 0.000 2.824 299 T HA 0.739 5.089 4.350 -0.000 0.000 0.280 299 T C -0.252 174.483 174.700 0.058 0.000 0.995 299 T CA -0.906 61.226 62.100 0.052 0.000 1.009 299 T CB 1.695 70.602 68.868 0.064 0.000 0.955 299 T HN 0.150 nan 8.240 nan 0.000 0.452 300 L N 2.472 123.730 121.223 0.058 0.000 2.375 300 L HA 0.619 4.958 4.340 -0.000 0.000 0.271 300 L C 0.428 177.352 176.870 0.090 0.000 1.107 300 L CA -0.218 54.660 54.840 0.063 0.000 0.806 300 L CB 0.908 42.994 42.059 0.045 0.000 1.146 300 L HN 0.792 nan 8.230 nan 0.000 0.447 301 R N 1.713 122.274 120.500 0.102 0.000 2.795 301 R HA 0.769 5.109 4.340 -0.000 0.000 0.275 301 R C -1.518 174.876 176.300 0.156 0.000 0.981 301 R CA -0.289 55.894 56.100 0.138 0.000 0.917 301 R CB 2.039 32.421 30.300 0.137 0.000 1.202 301 R HN 0.869 nan 8.270 nan 0.000 0.469 302 S N 0.386 116.211 115.700 0.208 0.000 2.579 302 S HA 0.704 5.174 4.470 -0.000 0.000 0.272 302 S C -1.301 173.486 174.600 0.312 0.000 1.141 302 S CA -0.718 57.636 58.200 0.257 0.000 0.843 302 S CB 2.184 65.554 63.200 0.283 0.000 1.122 302 S HN 0.261 nan 8.310 nan 0.000 0.468 303 V N 0.988 121.073 119.914 0.284 0.000 2.808 303 V HA 0.814 4.933 4.120 -0.000 0.000 0.308 303 V C -0.672 175.404 176.094 -0.030 0.000 1.099 303 V CA -0.570 61.848 62.300 0.197 0.000 0.920 303 V CB 1.988 33.932 31.823 0.202 0.000 1.014 303 V HN 1.025 nan 8.190 nan 0.000 0.425 304 S N 3.007 118.594 115.700 -0.188 0.000 2.707 304 S HA 0.530 4.999 4.470 -0.000 0.000 0.303 304 S C -0.815 173.703 174.600 -0.136 0.000 1.132 304 S CA -0.569 57.397 58.200 -0.389 0.000 1.046 304 S CB 0.906 63.509 63.200 -0.995 0.000 1.004 304 S HN 0.780 nan 8.310 nan 0.000 0.483 305 E N 2.725 122.752 120.200 -0.288 0.000 2.175 305 E HA 0.404 4.754 4.350 -0.000 0.000 0.278 305 E C -1.088 175.190 176.600 -0.536 0.000 0.969 305 E CA -0.747 55.475 56.400 -0.296 0.000 0.796 305 E CB 1.709 31.292 29.700 -0.195 0.000 1.104 305 E HN 0.435 nan 8.360 nan 0.000 0.395 306 L N 5.698 126.486 121.223 -0.726 0.000 2.316 306 L HA 0.401 4.741 4.340 -0.000 0.000 0.280 306 L C -2.587 173.974 176.870 -0.515 0.000 1.006 306 L CA -2.276 52.044 54.840 -0.867 0.000 0.836 306 L CB 1.148 42.294 42.059 -1.522 0.000 1.221 306 L HN 0.279 nan 8.230 nan 0.000 0.418 307 P HA 0.196 nan 4.420 nan 0.000 0.271 307 P C -0.868 176.286 177.300 -0.243 0.000 1.216 307 P CA -0.018 62.921 63.100 -0.268 0.000 0.771 307 P CB 1.481 33.064 31.700 -0.194 0.000 0.864 308 I N 3.354 123.774 120.570 -0.250 0.000 2.689 308 I HA 0.185 4.355 4.170 -0.000 0.000 0.299 308 I C -0.369 175.658 176.117 -0.151 0.000 1.059 308 I CA -1.071 60.120 61.300 -0.183 0.000 1.055 308 I CB 2.401 40.202 38.000 -0.331 0.000 1.243 308 I HN 0.032 nan 8.210 nan 0.000 0.425 309 V N 7.112 127.024 119.914 -0.004 0.000 2.455 309 V HA 0.036 4.156 4.120 -0.000 0.000 0.273 309 V C 1.010 177.159 176.094 0.090 0.000 1.045 309 V CA 0.127 62.454 62.300 0.045 0.000 0.976 309 V CB 0.414 32.303 31.823 0.110 0.000 0.993 309 V HN 0.772 nan 8.190 nan 0.000 0.475 310 H N 3.118 122.227 119.070 0.064 0.000 2.330 310 H HA -0.222 4.333 4.556 -0.000 0.000 0.290 310 H C 2.253 177.675 175.328 0.157 0.000 1.111 310 H CA 2.632 58.734 56.048 0.089 0.000 1.226 310 H CB -0.024 29.777 29.762 0.066 0.000 1.355 310 H HN 0.498 nan 8.280 nan 0.000 0.485 311 R N 0.141 120.799 120.500 0.264 0.000 2.090 311 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 311 R C 1.553 177.981 176.300 0.214 0.000 1.110 311 R CA 1.124 57.347 56.100 0.206 0.000 0.973 311 R CB 0.032 30.419 30.300 0.144 0.000 0.869 311 R HN 0.399 nan 8.270 nan 0.000 0.440 312 D N -0.092 120.455 120.400 0.245 0.000 2.172 312 D HA -0.264 4.376 4.640 -0.000 0.000 0.196 312 D C 1.379 177.934 176.300 0.425 0.000 0.999 312 D CA 0.918 55.096 54.000 0.296 0.000 0.856 312 D CB -0.209 40.825 40.800 0.390 0.000 0.934 312 D HN 0.369 nan 8.370 nan 0.000 0.453 313 W N 1.198 122.654 121.300 0.260 0.000 2.423 313 W HA -0.089 4.570 4.660 -0.001 0.000 0.321 313 W C 2.017 178.617 176.519 0.134 0.000 1.180 313 W CA 0.508 57.979 57.345 0.211 0.000 1.322 313 W CB -0.662 28.805 29.460 0.013 0.000 1.174 313 W HN -0.076 nan 8.180 nan 0.000 0.470 314 L N 1.110 122.473 121.223 0.233 0.000 2.197 314 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 314 L C 1.650 178.521 176.870 0.001 0.000 1.095 314 L CA 1.781 56.672 54.840 0.084 0.000 0.764 314 L CB -0.968 41.173 42.059 0.136 0.000 0.897 314 L HN 0.180 nan 8.230 nan 0.000 0.436 315 N N -0.990 117.725 118.700 0.025 0.000 2.412 315 N HA 0.055 4.794 4.740 -0.000 0.000 0.184 315 N C 1.154 176.633 175.510 -0.052 0.000 1.101 315 N CA 0.491 53.540 53.050 -0.001 0.000 0.881 315 N CB 0.541 39.044 38.487 0.028 0.000 0.969 315 N HN 0.422 nan 8.380 nan 0.000 0.459 316 G N 1.214 109.948 108.800 -0.111 0.000 2.163 316 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.213 316 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.213 316 G C -0.156 174.650 174.900 -0.156 0.000 0.991 316 G CA -0.505 44.499 45.100 -0.159 0.000 0.653 316 G HN 0.156 nan 8.290 nan 0.000 0.518 317 K N 1.117 121.436 120.400 -0.135 0.000 2.414 317 K HA 0.379 4.699 4.320 -0.000 0.000 0.272 317 K C 0.036 176.350 176.600 -0.476 0.000 0.993 317 K CA 0.704 56.804 56.287 -0.311 0.000 0.964 317 K CB 0.416 32.679 32.500 -0.395 0.000 0.925 317 K HN 0.167 nan 8.250 nan 0.000 0.487 318 T N 3.375 117.649 114.554 -0.467 0.000 2.749 318 T HA 0.374 4.724 4.350 -0.000 0.000 0.287 318 T C -0.511 173.965 174.700 -0.372 0.000 0.970 318 T CA -0.604 61.334 62.100 -0.269 0.000 0.980 318 T CB 0.057 68.857 68.868 -0.114 0.000 0.924 318 T HN 0.191 nan 8.240 nan 0.000 0.456 319 F N 2.404 122.460 119.950 0.177 0.000 2.404 319 F HA 0.540 5.067 4.527 -0.000 0.000 0.354 319 F C 0.743 176.699 175.800 0.259 0.000 1.122 319 F CA -1.116 57.051 58.000 0.279 0.000 1.080 319 F CB 1.087 40.309 39.000 0.369 0.000 1.131 319 F HN 0.227 nan 8.300 nan 0.000 0.471 320 K N 2.461 123.093 120.400 0.386 0.000 2.259 320 K HA 0.691 5.011 4.320 -0.000 0.000 0.252 320 K C -1.311 175.368 176.600 0.132 0.000 0.936 320 K CA -0.811 55.608 56.287 0.220 0.000 0.810 320 K CB 2.249 34.816 32.500 0.112 0.000 1.143 320 K HN 0.797 nan 8.250 nan 0.000 0.427 321 c N 3.177 121.652 118.600 -0.209 0.000 2.381 321 c HA 0.513 5.082 4.570 -0.000 0.000 0.328 321 c C -0.938 173.000 174.090 -0.254 0.000 1.190 321 c CA -0.885 55.048 56.329 -0.660 0.000 1.369 321 c CB 0.573 42.177 42.510 -1.511 0.000 2.029 321 c HN 0.806 nan 8.230 nan 0.000 0.448 322 K N 5.440 125.793 120.400 -0.079 0.000 2.265 322 K HA 0.621 4.941 4.320 -0.000 0.000 0.267 322 K C -1.273 175.320 176.600 -0.011 0.000 0.994 322 K CA -0.198 56.085 56.287 -0.005 0.000 0.860 322 K CB 1.628 34.188 32.500 0.100 0.000 1.099 322 K HN 0.700 nan 8.250 nan 0.000 0.448 323 V N 4.472 124.355 119.914 -0.052 0.000 2.472 323 V HA 0.351 4.471 4.120 -0.000 0.000 0.290 323 V C 0.239 176.331 176.094 -0.003 0.000 1.037 323 V CA -0.923 61.305 62.300 -0.120 0.000 0.908 323 V CB 1.379 33.119 31.823 -0.139 0.000 0.985 323 V HN 0.800 nan 8.190 nan 0.000 0.454 324 N N 2.165 120.837 118.700 -0.046 0.000 2.265 324 N HA 0.674 5.414 4.740 -0.000 0.000 0.300 324 N C -1.289 174.176 175.510 -0.075 0.000 1.148 324 N CA -0.119 52.949 53.050 0.030 0.000 0.772 324 N CB 2.345 40.832 38.487 0.001 0.000 1.434 324 N HN 0.747 nan 8.380 nan 0.000 0.481 325 S N 0.068 115.718 115.700 -0.083 0.000 2.580 325 S HA 0.394 4.864 4.470 -0.000 0.000 0.281 325 S C 0.764 175.257 174.600 -0.177 0.000 1.129 325 S CA -0.005 58.017 58.200 -0.297 0.000 0.862 325 S CB 0.427 63.112 63.200 -0.857 0.000 1.090 325 S HN 0.641 nan 8.310 nan 0.000 0.451 326 G N 2.566 111.271 108.800 -0.158 0.000 2.459 326 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 326 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 326 G C 1.706 176.562 174.900 -0.073 0.000 1.183 326 G CA 1.351 46.400 45.100 -0.086 0.000 0.776 326 G HN 1.348 nan 8.290 nan 0.000 0.552 327 A N 0.742 123.474 122.820 -0.146 0.000 1.884 327 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 327 A C 1.235 178.860 177.584 0.068 0.000 1.197 327 A CA 0.599 52.583 52.037 -0.088 0.000 0.637 327 A CB -0.809 18.079 19.000 -0.187 0.000 0.827 327 A HN 0.350 nan 8.150 nan 0.000 0.450 328 F N 0.124 120.047 119.950 -0.045 0.000 2.607 328 F HA 0.063 4.590 4.527 -0.000 0.000 0.374 328 F C -0.990 174.785 175.800 -0.042 0.000 1.104 328 F CA -1.635 56.336 58.000 -0.050 0.000 1.296 328 F CB 0.326 39.285 39.000 -0.067 0.000 1.085 328 F HN 0.159 nan 8.300 nan 0.000 0.584 329 P HA -0.085 nan 4.420 nan 0.000 0.205 329 P C -0.417 176.913 177.300 0.051 0.000 1.203 329 P CA 0.908 64.046 63.100 0.063 0.000 0.926 329 P CB 0.158 31.871 31.700 0.023 0.000 0.767 330 A N -1.029 121.802 122.820 0.020 0.000 2.311 330 A HA 0.612 4.932 4.320 -0.000 0.000 0.334 330 A C -2.512 175.071 177.584 -0.002 0.000 1.139 330 A CA -1.840 50.199 52.037 0.003 0.000 0.830 330 A CB -0.401 18.584 19.000 -0.024 0.000 1.234 330 A HN 0.002 nan 8.150 nan 0.000 0.483 331 P HA 0.177 nan 4.420 nan 0.000 0.266 331 P C -0.731 176.522 177.300 -0.079 0.000 1.195 331 P CA 0.148 63.247 63.100 -0.002 0.000 0.768 331 P CB 0.252 31.956 31.700 0.007 0.000 0.838 332 I N 2.270 122.762 120.570 -0.130 0.000 2.353 332 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 332 I C 0.554 176.585 176.117 -0.144 0.000 0.992 332 I CA -0.381 60.798 61.300 -0.202 0.000 1.268 332 I CB 0.622 38.407 38.000 -0.359 0.000 1.387 332 I HN 0.430 nan 8.210 nan 0.000 0.478 333 E N 5.812 125.932 120.200 -0.134 0.000 2.256 333 E HA 0.467 4.817 4.350 -0.000 0.000 0.268 333 E C -1.275 175.258 176.600 -0.111 0.000 0.877 333 E CA -0.731 55.602 56.400 -0.111 0.000 0.757 333 E CB 1.908 31.550 29.700 -0.097 0.000 1.183 333 E HN 0.356 nan 8.360 nan 0.000 0.418 334 K N 1.361 121.698 120.400 -0.105 0.000 2.340 334 K HA 0.519 4.839 4.320 -0.000 0.000 0.244 334 K C -1.010 175.571 176.600 -0.032 0.000 0.973 334 K CA -0.829 55.410 56.287 -0.080 0.000 0.828 334 K CB 1.939 34.380 32.500 -0.099 0.000 1.226 334 K HN 0.568 nan 8.250 nan 0.000 0.437 335 S N 1.299 117.004 115.700 0.008 0.000 2.536 335 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 335 S C -0.779 173.886 174.600 0.108 0.000 1.134 335 S CA -0.838 57.402 58.200 0.068 0.000 0.897 335 S CB 0.821 64.039 63.200 0.029 0.000 1.094 335 S HN 0.605 nan 8.310 nan 0.000 0.473 336 I N 0.519 121.214 120.570 0.208 0.000 2.841 336 I HA 0.859 5.029 4.170 -0.000 0.000 0.298 336 I C -0.932 175.377 176.117 0.320 0.000 1.304 336 I CA -0.541 60.895 61.300 0.228 0.000 1.019 336 I CB 1.888 40.042 38.000 0.257 0.000 1.282 336 I HN 0.901 nan 8.210 nan 0.000 0.432 337 S N 3.761 119.540 115.700 0.131 0.000 2.697 337 S HA 0.509 4.979 4.470 -0.000 0.000 0.289 337 S C -0.765 173.558 174.600 -0.461 0.000 1.149 337 S CA -0.948 57.186 58.200 -0.110 0.000 0.850 337 S CB 1.808 64.943 63.200 -0.109 0.000 1.151 337 S HN 0.987 nan 8.310 nan 0.000 0.491 338 K N 1.786 121.538 120.400 -1.080 0.000 2.489 338 K HA 0.173 4.493 4.320 -0.000 0.000 0.278 338 K C -2.089 174.356 176.600 -0.259 0.000 1.000 338 K CA -1.115 54.687 56.287 -0.808 0.000 1.012 338 K CB -0.042 31.863 32.500 -0.991 0.000 0.903 338 K HN 0.486 nan 8.250 nan 0.000 0.485 339 P HA -0.033 nan 4.420 nan 0.000 0.261 339 P C -0.605 176.691 177.300 -0.007 0.000 1.203 339 P CA 0.171 63.260 63.100 -0.019 0.000 0.767 339 P CB 0.740 32.435 31.700 -0.009 0.000 0.785 340 E N 2.365 122.576 120.200 0.017 0.000 2.468 340 E HA 0.324 4.674 4.350 -0.000 0.000 0.263 340 E C 0.537 177.234 176.600 0.162 0.000 1.192 340 E CA 1.459 57.890 56.400 0.052 0.000 1.016 340 E CB -0.021 29.706 29.700 0.046 0.000 0.980 340 E HN 0.808 nan 8.360 nan 0.000 0.467 341 G N 0.769 109.661 108.800 0.153 0.000 2.885 341 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.685 341 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.685 341 G C -0.632 174.380 174.900 0.186 0.000 1.216 341 G CA -0.523 44.713 45.100 0.227 0.000 0.790 341 G HN 0.548 nan 8.290 nan 0.000 0.631 342 T N 3.768 118.380 114.554 0.098 0.000 2.871 342 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 342 T C -1.949 172.849 174.700 0.164 0.000 0.998 342 T CA 0.187 62.338 62.100 0.086 0.000 1.162 342 T CB 0.751 69.637 68.868 0.031 0.000 0.947 342 T HN 0.452 nan 8.240 nan 0.000 0.536 343 P HA 0.255 nan 4.420 nan 0.000 0.271 343 P C -0.218 177.218 177.300 0.227 0.000 1.233 343 P CA -0.228 63.001 63.100 0.215 0.000 0.764 343 P CB 0.453 32.225 31.700 0.120 0.000 0.825 344 R N 2.833 123.524 120.500 0.319 0.000 2.295 344 R HA 0.585 4.924 4.340 -0.000 0.000 0.324 344 R C 0.186 176.642 176.300 0.260 0.000 0.968 344 R CA -0.507 55.733 56.100 0.232 0.000 0.837 344 R CB 0.886 31.306 30.300 0.200 0.000 1.133 344 R HN 0.594 nan 8.270 nan 0.000 0.450 345 G N 4.344 113.257 108.800 0.189 0.000 2.420 345 G HA2 0.397 4.357 3.960 -0.000 0.000 0.284 345 G HA3 0.397 4.357 3.960 -0.000 0.000 0.284 345 G C -2.502 172.435 174.900 0.061 0.000 1.177 345 G CA -1.303 43.887 45.100 0.151 0.000 0.841 345 G HN 0.398 nan 8.290 nan 0.000 0.527 346 P HA 0.198 nan 4.420 nan 0.000 0.272 346 P C -0.657 176.636 177.300 -0.012 0.000 1.223 346 P CA -0.207 62.909 63.100 0.026 0.000 0.784 346 P CB 0.755 32.367 31.700 -0.147 0.000 0.923 347 Q N 0.384 120.189 119.800 0.008 0.000 2.307 347 Q HA 0.530 4.870 4.340 -0.000 0.000 0.262 347 Q C -0.993 174.829 176.000 -0.297 0.000 0.961 347 Q CA -0.768 54.962 55.803 -0.123 0.000 0.882 347 Q CB 1.573 30.345 28.738 0.057 0.000 1.264 347 Q HN 0.154 nan 8.270 nan 0.000 0.446 348 V N 3.202 122.783 119.914 -0.554 0.000 2.555 348 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 348 V C -1.136 174.489 176.094 -0.780 0.000 1.038 348 V CA -0.813 61.193 62.300 -0.491 0.000 0.887 348 V CB 0.898 32.557 31.823 -0.274 0.000 0.991 348 V HN 0.640 nan 8.190 nan 0.000 0.434 349 Y N 0.853 121.150 120.300 -0.005 0.000 2.524 349 Y HA 0.670 5.220 4.550 -0.000 0.000 0.347 349 Y C 0.392 176.328 175.900 0.060 0.000 1.005 349 Y CA -0.965 57.154 58.100 0.031 0.000 1.025 349 Y CB 2.334 40.819 38.460 0.042 0.000 1.275 349 Y HN 0.681 nan 8.280 nan 0.000 0.460 350 T N 0.113 114.818 114.554 0.253 0.000 2.918 350 T HA 0.847 5.197 4.350 -0.000 0.000 0.286 350 T C -0.578 174.272 174.700 0.250 0.000 1.026 350 T CA -0.911 61.349 62.100 0.268 0.000 1.031 350 T CB 1.408 70.453 68.868 0.296 0.000 1.046 350 T HN 0.560 nan 8.240 nan 0.000 0.479 351 M N 1.726 121.463 119.600 0.228 0.000 2.326 351 M HA 0.603 5.083 4.480 -0.000 0.000 0.292 351 M C -0.011 176.313 176.300 0.040 0.000 1.081 351 M CA -0.977 54.405 55.300 0.137 0.000 0.919 351 M CB 2.377 35.051 32.600 0.124 0.000 1.634 351 M HN 0.933 nan 8.290 nan 0.000 0.451 352 A N 3.286 126.113 122.820 0.012 0.000 2.346 352 A HA 0.685 5.005 4.320 -0.000 0.000 0.255 352 A C -2.488 174.921 177.584 -0.292 0.000 1.113 352 A CA -0.905 51.036 52.037 -0.160 0.000 0.798 352 A CB -0.656 18.380 19.000 0.060 0.000 1.073 352 A HN 0.488 nan 8.150 nan 0.000 0.502 353 P HA 0.244 nan 4.420 nan 0.000 0.272 353 P C -2.528 174.645 177.300 -0.212 0.000 1.230 353 P CA -0.822 62.028 63.100 -0.416 0.000 0.788 353 P CB -0.056 31.297 31.700 -0.578 0.000 0.949 354 P HA 0.061 nan 4.420 nan 0.000 0.285 354 P C 0.653 177.916 177.300 -0.061 0.000 1.259 354 P CA -0.432 62.618 63.100 -0.084 0.000 0.794 354 P CB 0.861 32.517 31.700 -0.073 0.000 0.940 355 K N 4.210 124.593 120.400 -0.028 0.000 2.090 355 K HA -0.251 4.069 4.320 -0.000 0.000 0.218 355 K C 1.031 177.622 176.600 -0.014 0.000 1.055 355 K CA 2.023 58.306 56.287 -0.006 0.000 0.941 355 K CB -1.573 30.929 32.500 0.003 0.000 0.722 355 K HN 0.510 nan 8.250 nan 0.000 0.458 356 E N 0.686 120.872 120.200 -0.023 0.000 2.396 356 E HA -0.163 4.186 4.350 -0.000 0.000 0.200 356 E C 1.922 178.503 176.600 -0.033 0.000 1.023 356 E CA 0.872 57.258 56.400 -0.024 0.000 0.857 356 E CB -0.066 29.618 29.700 -0.026 0.000 0.775 356 E HN 0.622 nan 8.360 nan 0.000 0.525 357 E N 0.243 120.414 120.200 -0.049 0.000 2.415 357 E HA -0.012 4.338 4.350 -0.000 0.000 0.197 357 E C 0.969 177.536 176.600 -0.055 0.000 1.007 357 E CA -0.130 56.232 56.400 -0.064 0.000 0.890 357 E CB 0.336 29.975 29.700 -0.101 0.000 0.891 357 E HN 0.075 nan 8.360 nan 0.000 0.496 358 M N 1.562 121.141 119.600 -0.035 0.000 2.843 358 M HA -0.027 4.453 4.480 -0.000 0.000 0.201 358 M C 1.182 177.487 176.300 0.009 0.000 1.148 358 M CA 0.901 56.199 55.300 -0.003 0.000 1.054 358 M CB -1.226 31.395 32.600 0.034 0.000 1.810 358 M HN 0.160 nan 8.290 nan 0.000 0.464 359 T N -4.330 110.220 114.554 -0.006 0.000 3.105 359 T HA 0.158 4.508 4.350 -0.000 0.000 0.257 359 T C 0.766 175.464 174.700 -0.004 0.000 0.949 359 T CA -0.262 61.838 62.100 0.001 0.000 0.959 359 T CB 0.609 69.475 68.868 -0.003 0.000 1.205 359 T HN 0.360 nan 8.240 nan 0.000 0.496 360 Q N 1.437 121.228 119.800 -0.016 0.000 2.584 360 Q HA 0.335 4.675 4.340 -0.000 0.000 0.235 360 Q C 1.489 177.482 176.000 -0.013 0.000 1.079 360 Q CA 0.305 56.097 55.803 -0.019 0.000 0.977 360 Q CB 0.538 29.257 28.738 -0.032 0.000 1.293 360 Q HN 0.335 nan 8.270 nan 0.000 0.553 361 S N 0.138 115.831 115.700 -0.011 0.000 2.368 361 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 361 S C 0.108 174.704 174.600 -0.007 0.000 1.029 361 S CA 1.200 59.397 58.200 -0.004 0.000 0.988 361 S CB 0.272 63.469 63.200 -0.004 0.000 0.838 361 S HN 0.499 nan 8.310 nan 0.000 0.462 362 Q N 0.806 120.591 119.800 -0.026 0.000 2.377 362 Q HA 0.619 4.959 4.340 -0.000 0.000 0.271 362 Q C -0.670 175.280 176.000 -0.083 0.000 1.077 362 Q CA -0.942 54.836 55.803 -0.042 0.000 0.820 362 Q CB 2.234 30.947 28.738 -0.041 0.000 1.347 362 Q HN 0.316 nan 8.270 nan 0.000 0.444 363 V N -1.917 117.917 119.914 -0.133 0.000 3.204 363 V HA 0.736 4.855 4.120 -0.000 0.000 0.316 363 V C -0.373 175.554 176.094 -0.279 0.000 1.160 363 V CA -0.854 61.314 62.300 -0.221 0.000 1.044 363 V CB 1.993 33.624 31.823 -0.320 0.000 1.136 363 V HN 0.701 nan 8.190 nan 0.000 0.455 364 S N 2.272 117.773 115.700 -0.330 0.000 2.596 364 S HA 0.648 5.118 4.470 -0.000 0.000 0.318 364 S C -0.526 173.813 174.600 -0.435 0.000 1.097 364 S CA -0.398 57.608 58.200 -0.323 0.000 1.080 364 S CB 0.768 63.847 63.200 -0.202 0.000 0.991 364 S HN 0.591 nan 8.310 nan 0.000 0.471 365 I N 3.392 123.633 120.570 -0.547 0.000 2.312 365 I HA 0.279 4.448 4.170 -0.000 0.000 0.291 365 I C 0.481 176.426 176.117 -0.287 0.000 1.031 365 I CA -0.158 60.776 61.300 -0.610 0.000 1.293 365 I CB 0.176 37.579 38.000 -0.996 0.000 1.403 365 I HN 0.374 nan 8.210 nan 0.000 0.484 366 T N 5.514 120.058 114.554 -0.016 0.000 2.867 366 T HA 0.333 4.683 4.350 -0.000 0.000 0.282 366 T C -0.365 174.603 174.700 0.446 0.000 1.000 366 T CA -0.287 61.954 62.100 0.235 0.000 1.042 366 T CB 1.725 70.688 68.868 0.158 0.000 0.973 366 T HN 0.733 nan 8.240 nan 0.000 0.465 367 c N 5.576 124.468 118.600 0.487 0.000 2.396 367 c HA 0.723 5.293 4.570 -0.000 0.000 0.321 367 c C -0.237 173.967 174.090 0.190 0.000 1.233 367 c CA -0.902 55.603 56.329 0.293 0.000 1.440 367 c CB 0.001 42.532 42.510 0.035 0.000 2.110 367 c HN 0.997 nan 8.230 nan 0.000 0.473 368 M N 6.617 126.289 119.600 0.121 0.000 2.149 368 M HA 0.584 5.064 4.480 -0.000 0.000 0.342 368 M C -1.432 174.872 176.300 0.007 0.000 1.068 368 M CA -0.253 54.993 55.300 -0.090 0.000 0.991 368 M CB 1.032 33.618 32.600 -0.023 0.000 1.596 368 M HN 0.536 nan 8.290 nan 0.000 0.439 369 V N 6.200 126.100 119.914 -0.024 0.000 2.326 369 V HA 0.451 4.571 4.120 -0.000 0.000 0.281 369 V C -0.598 175.676 176.094 0.299 0.000 1.015 369 V CA -0.633 61.696 62.300 0.048 0.000 0.823 369 V CB 0.986 32.762 31.823 -0.079 0.000 1.009 369 V HN 0.875 nan 8.190 nan 0.000 0.436 370 K N 2.234 122.813 120.400 0.297 0.000 2.395 370 K HA 0.866 5.186 4.320 -0.000 0.000 0.247 370 K C 0.399 177.183 176.600 0.307 0.000 0.973 370 K CA -0.352 56.147 56.287 0.354 0.000 0.828 370 K CB 2.147 34.770 32.500 0.205 0.000 1.272 370 K HN 0.939 nan 8.250 nan 0.000 0.439 371 G N 1.407 110.319 108.800 0.187 0.000 2.248 371 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.263 371 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.263 371 G C -0.619 174.376 174.900 0.158 0.000 1.082 371 G CA 0.395 45.565 45.100 0.117 0.000 0.863 371 G HN 0.654 nan 8.290 nan 0.000 0.495 372 F N -1.634 118.345 119.950 0.048 0.000 2.556 372 F HA 0.911 5.438 4.527 -0.000 0.000 0.327 372 F C -0.379 175.501 175.800 0.134 0.000 1.059 372 F CA -2.883 55.062 58.000 -0.091 0.000 0.953 372 F CB 1.558 40.252 39.000 -0.511 0.000 1.227 372 F HN 0.258 nan 8.300 nan 0.000 0.478 373 Y N 2.173 122.589 120.300 0.193 0.000 2.465 373 Y HA 0.421 4.971 4.550 -0.000 0.000 0.323 373 Y C -2.991 173.090 175.900 0.302 0.000 1.191 373 Y CA -2.032 56.185 58.100 0.196 0.000 1.082 373 Y CB 2.368 40.913 38.460 0.142 0.000 1.334 373 Y HN 0.577 nan 8.280 nan 0.000 0.449 374 P HA 0.171 nan 4.420 nan 0.000 0.275 374 P C -2.507 174.665 177.300 -0.213 0.000 1.266 374 P CA -1.274 61.454 63.100 -0.620 0.000 0.793 374 P CB 0.656 32.106 31.700 -0.417 0.000 1.074 375 P HA 0.016 nan 4.420 nan 0.000 0.279 375 P C -0.524 176.748 177.300 -0.047 0.000 1.451 375 P CA 0.607 63.436 63.100 -0.451 0.000 0.783 375 P CB -0.254 30.774 31.700 -1.120 0.000 1.490 376 D N 1.048 121.484 120.400 0.061 0.000 2.347 376 D HA 0.396 5.035 4.640 -0.000 0.000 0.235 376 D C 0.364 176.744 176.300 0.133 0.000 1.149 376 D CA 0.092 54.131 54.000 0.066 0.000 0.850 376 D CB 1.279 42.102 40.800 0.037 0.000 1.061 376 D HN 0.193 nan 8.370 nan 0.000 0.487 377 I N 1.623 122.241 120.570 0.080 0.000 3.149 377 I HA 0.402 4.572 4.170 -0.000 0.000 0.310 377 I C -2.073 174.078 176.117 0.056 0.000 1.343 377 I CA -1.018 60.306 61.300 0.039 0.000 0.955 377 I CB 2.491 40.357 38.000 -0.223 0.000 1.309 377 I HN 0.194 nan 8.210 nan 0.000 0.478 378 Y N 2.465 122.709 120.300 -0.093 0.000 2.457 378 Y HA 0.688 5.238 4.550 -0.000 0.000 0.343 378 Y C -1.475 174.362 175.900 -0.104 0.000 0.994 378 Y CA -0.184 57.875 58.100 -0.069 0.000 1.031 378 Y CB 2.258 40.692 38.460 -0.043 0.000 1.246 378 Y HN 0.467 nan 8.280 nan 0.000 0.449 379 T N 5.860 119.997 114.554 -0.694 0.000 3.032 379 T HA 0.445 4.794 4.350 -0.000 0.000 0.312 379 T C -1.476 172.810 174.700 -0.689 0.000 1.078 379 T CA -0.947 60.831 62.100 -0.537 0.000 1.028 379 T CB 1.650 70.299 68.868 -0.365 0.000 1.091 379 T HN 0.719 nan 8.240 nan 0.000 0.457 380 E N 1.568 121.417 120.200 -0.585 0.000 2.433 380 E HA 0.598 4.948 4.350 -0.000 0.000 0.278 380 E C -1.628 174.583 176.600 -0.649 0.000 0.976 380 E CA -1.176 54.834 56.400 -0.649 0.000 0.793 380 E CB 1.551 31.183 29.700 -0.113 0.000 1.311 380 E HN 0.514 nan 8.360 nan 0.000 0.460 381 W N 0.594 121.484 121.300 -0.683 0.000 2.639 381 W HA 0.532 5.192 4.660 -0.000 0.000 0.347 381 W C -0.463 176.037 176.519 -0.030 0.000 1.067 381 W CA -0.579 56.609 57.345 -0.262 0.000 1.218 381 W CB 2.123 31.460 29.460 -0.205 0.000 1.393 381 W HN 0.340 nan 8.180 nan 0.000 0.557 382 K N 2.655 123.270 120.400 0.358 0.000 2.513 382 K HA 0.424 4.743 4.320 -0.000 0.000 0.251 382 K C -1.139 175.584 176.600 0.206 0.000 0.939 382 K CA -0.885 55.538 56.287 0.226 0.000 0.793 382 K CB 2.396 34.970 32.500 0.123 0.000 1.241 382 K HN 0.411 nan 8.250 nan 0.000 0.431 383 M N 3.535 123.191 119.600 0.093 0.000 2.180 383 M HA 0.246 4.726 4.480 -0.000 0.000 0.350 383 M C -0.534 175.701 176.300 -0.108 0.000 1.125 383 M CA 0.066 55.294 55.300 -0.120 0.000 1.031 383 M CB 0.571 33.078 32.600 -0.154 0.000 1.623 383 M HN 0.629 nan 8.290 nan 0.000 0.451 384 N N 3.799 122.407 118.700 -0.152 0.000 2.716 384 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 384 N C 0.625 176.114 175.510 -0.035 0.000 1.033 384 N CA 1.378 54.373 53.050 -0.090 0.000 0.727 384 N CB -1.729 36.698 38.487 -0.099 0.000 0.950 384 N HN 1.201 nan 8.380 nan 0.000 0.541 385 G N -0.913 107.883 108.800 -0.007 0.000 2.189 385 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 385 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 385 G C -0.115 174.800 174.900 0.025 0.000 0.975 385 G CA 0.563 45.670 45.100 0.012 0.000 0.644 385 G HN 0.569 nan 8.290 nan 0.000 0.537 386 Q N 0.883 120.702 119.800 0.031 0.000 2.390 386 Q HA 0.333 4.673 4.340 -0.000 0.000 0.249 386 Q C -2.496 173.559 176.000 0.092 0.000 0.996 386 Q CA -1.945 53.886 55.803 0.048 0.000 0.899 386 Q CB 1.348 30.105 28.738 0.033 0.000 1.216 386 Q HN 0.167 nan 8.270 nan 0.000 0.465 387 P HA -0.159 nan 4.420 nan 0.000 0.260 387 P C -0.524 176.889 177.300 0.188 0.000 1.172 387 P CA 0.697 63.892 63.100 0.159 0.000 0.760 387 P CB 0.504 32.292 31.700 0.146 0.000 0.773 388 Q N 2.502 122.466 119.800 0.273 0.000 2.180 388 Q HA 0.167 4.507 4.340 -0.000 0.000 0.241 388 Q C 1.226 177.439 176.000 0.354 0.000 0.970 388 Q CA -0.235 55.742 55.803 0.290 0.000 0.919 388 Q CB 1.200 30.137 28.738 0.331 0.000 1.222 388 Q HN 0.582 nan 8.270 nan 0.000 0.482 389 E N -0.726 119.601 120.200 0.212 0.000 2.421 389 E HA 0.051 4.400 4.350 -0.000 0.000 0.209 389 E C -0.107 176.472 176.600 -0.035 0.000 0.871 389 E CA -0.014 56.417 56.400 0.052 0.000 1.064 389 E CB 0.163 29.874 29.700 0.018 0.000 1.075 389 E HN 0.312 nan 8.360 nan 0.000 0.513 390 N N 1.193 119.937 118.700 0.073 0.000 3.050 390 N HA 0.131 4.870 4.740 -0.000 0.000 0.289 390 N C -1.677 173.897 175.510 0.107 0.000 1.209 390 N CA -0.133 52.936 53.050 0.033 0.000 1.154 390 N CB -0.148 38.357 38.487 0.029 0.000 1.444 390 N HN 0.320 nan 8.380 nan 0.000 0.529 391 Y N -1.265 119.059 120.300 0.041 0.000 2.597 391 Y HA 0.679 5.229 4.550 -0.000 0.000 0.340 391 Y C -1.342 174.601 175.900 0.072 0.000 1.097 391 Y CA -1.272 56.868 58.100 0.067 0.000 1.037 391 Y CB 1.171 39.752 38.460 0.202 0.000 1.305 391 Y HN -0.252 nan 8.280 nan 0.000 0.463 392 K N 2.168 122.743 120.400 0.291 0.000 2.464 392 K HA 0.423 4.743 4.320 -0.000 0.000 0.253 392 K C -1.658 175.107 176.600 0.276 0.000 0.933 392 K CA -0.950 55.442 56.287 0.174 0.000 0.801 392 K CB 2.179 34.724 32.500 0.074 0.000 1.271 392 K HN 0.826 nan 8.250 nan 0.000 0.430 393 N N 0.939 119.765 118.700 0.211 0.000 2.443 393 N HA 0.273 5.013 4.740 -0.000 0.000 0.295 393 N C -0.419 175.162 175.510 0.119 0.000 1.076 393 N CA -0.296 52.857 53.050 0.171 0.000 0.919 393 N CB 1.506 40.060 38.487 0.112 0.000 1.176 393 N HN 0.571 nan 8.380 nan 0.000 0.487 394 T N -1.086 113.546 114.554 0.130 0.000 2.868 394 T HA 0.460 4.809 4.350 -0.000 0.000 0.292 394 T C -2.370 172.366 174.700 0.060 0.000 1.028 394 T CA -1.293 60.868 62.100 0.101 0.000 1.059 394 T CB 0.803 69.757 68.868 0.144 0.000 0.991 394 T HN 0.166 nan 8.240 nan 0.000 0.531 395 P HA 0.332 nan 4.420 nan 0.000 0.272 395 P C -2.548 174.761 177.300 0.015 0.000 1.240 395 P CA -1.408 61.711 63.100 0.031 0.000 0.791 395 P CB -0.524 31.193 31.700 0.028 0.000 0.978 396 P HA 0.158 nan 4.420 nan 0.000 0.271 396 P C -0.764 176.569 177.300 0.055 0.000 1.216 396 P CA 0.405 63.564 63.100 0.099 0.000 0.776 396 P CB 0.362 32.160 31.700 0.163 0.000 0.881 397 T N 3.706 118.112 114.554 -0.247 0.000 2.809 397 T HA 0.373 4.723 4.350 -0.000 0.000 0.284 397 T C -0.020 174.432 174.700 -0.412 0.000 0.992 397 T CA -0.533 61.337 62.100 -0.383 0.000 0.957 397 T CB 0.493 68.957 68.868 -0.673 0.000 0.942 397 T HN 0.369 nan 8.240 nan 0.000 0.439 398 M N 4.122 123.388 119.600 -0.556 0.000 2.390 398 M HA 0.072 4.552 4.480 -0.000 0.000 0.353 398 M C 0.087 176.277 176.300 -0.184 0.000 1.623 398 M CA 0.286 55.095 55.300 -0.818 0.000 1.065 398 M CB 0.143 32.310 32.600 -0.722 0.000 2.025 398 M HN 0.488 nan 8.290 nan 0.000 0.461 399 D N 3.202 123.569 120.400 -0.055 0.000 2.440 399 D HA 0.179 4.819 4.640 -0.000 0.000 0.269 399 D C 0.772 177.052 176.300 -0.033 0.000 1.249 399 D CA 0.053 54.090 54.000 0.062 0.000 1.055 399 D CB 1.126 41.944 40.800 0.030 0.000 1.104 399 D HN 0.691 nan 8.370 nan 0.000 0.561 400 T N -0.341 114.188 114.554 -0.041 0.000 2.777 400 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 400 T C 0.747 175.422 174.700 -0.040 0.000 1.040 400 T CA 1.508 63.583 62.100 -0.041 0.000 1.141 400 T CB -0.266 68.575 68.868 -0.045 0.000 0.868 400 T HN 0.470 nan 8.240 nan 0.000 0.444 401 D N 0.195 120.571 120.400 -0.041 0.000 2.325 401 D HA 0.300 4.940 4.640 -0.000 0.000 0.234 401 D C 1.407 177.686 176.300 -0.034 0.000 1.122 401 D CA 0.553 54.532 54.000 -0.035 0.000 0.850 401 D CB -0.617 40.165 40.800 -0.030 0.000 0.921 401 D HN 0.422 nan 8.370 nan 0.000 0.513 402 G N -0.108 108.667 108.800 -0.041 0.000 2.299 402 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.237 402 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.237 402 G C 0.655 175.584 174.900 0.049 0.000 1.027 402 G CA 0.396 45.483 45.100 -0.021 0.000 0.619 402 G HN 0.831 nan 8.290 nan 0.000 0.513 403 S N -0.364 115.365 115.700 0.048 0.000 2.652 403 S HA 0.760 5.230 4.470 -0.000 0.000 0.267 403 S C -0.096 174.521 174.600 0.028 0.000 1.201 403 S CA -0.239 58.055 58.200 0.156 0.000 0.996 403 S CB 1.214 64.460 63.200 0.076 0.000 1.054 403 S HN 0.589 nan 8.310 nan 0.000 0.561 404 Y N -0.192 119.870 120.300 -0.397 0.000 2.598 404 Y HA 0.728 5.278 4.550 -0.000 0.000 0.340 404 Y C -0.176 175.232 175.900 -0.820 0.000 1.038 404 Y CA -1.308 56.422 58.100 -0.616 0.000 1.100 404 Y CB 1.633 39.583 38.460 -0.851 0.000 1.281 404 Y HN 0.827 nan 8.280 nan 0.000 0.488 405 F N 0.537 120.305 119.950 -0.303 0.000 2.692 405 F HA 0.923 5.450 4.527 -0.000 0.000 0.320 405 F C -2.015 173.907 175.800 0.203 0.000 1.123 405 F CA -1.667 56.346 58.000 0.022 0.000 0.961 405 F CB 1.371 40.357 39.000 -0.022 0.000 1.383 405 F HN 0.321 nan 8.300 nan 0.000 0.483 406 L N -0.835 120.451 121.223 0.104 0.000 2.869 406 L HA 0.654 4.994 4.340 -0.000 0.000 0.265 406 L C -2.423 174.449 176.870 0.003 0.000 1.011 406 L CA -1.475 53.358 54.840 -0.012 0.000 0.913 406 L CB 0.968 43.078 42.059 0.086 0.000 1.490 406 L HN 0.756 nan 8.230 nan 0.000 0.410 407 Y N -0.284 120.110 120.300 0.157 0.000 2.468 407 Y HA 0.805 5.354 4.550 -0.000 0.000 0.342 407 Y C 0.232 176.216 175.900 0.140 0.000 1.021 407 Y CA -0.395 57.808 58.100 0.172 0.000 1.079 407 Y CB 2.462 41.030 38.460 0.179 0.000 1.226 407 Y HN 0.795 nan 8.280 nan 0.000 0.460 408 S N 2.861 118.755 115.700 0.323 0.000 2.605 408 S HA 0.411 4.881 4.470 -0.000 0.000 0.308 408 S C -1.280 173.604 174.600 0.474 0.000 1.113 408 S CA -0.864 57.527 58.200 0.319 0.000 1.049 408 S CB 0.467 63.756 63.200 0.148 0.000 1.001 408 S HN 0.633 nan 8.310 nan 0.000 0.480 409 K N 4.908 125.523 120.400 0.359 0.000 2.316 409 K HA 0.462 4.782 4.320 -0.000 0.000 0.267 409 K C -1.022 175.620 176.600 0.070 0.000 1.025 409 K CA -0.783 55.621 56.287 0.195 0.000 0.896 409 K CB 0.786 33.342 32.500 0.095 0.000 1.124 409 K HN 0.564 nan 8.250 nan 0.000 0.451 410 L N 4.256 125.298 121.223 -0.303 0.000 2.305 410 L HA 0.375 4.715 4.340 -0.000 0.000 0.281 410 L C -0.828 175.838 176.870 -0.340 0.000 1.085 410 L CA 0.085 54.616 54.840 -0.516 0.000 0.813 410 L CB 1.013 42.224 42.059 -1.413 0.000 1.157 410 L HN 0.634 nan 8.230 nan 0.000 0.436 411 N N 3.854 122.452 118.700 -0.169 0.000 2.362 411 N HA 0.706 5.446 4.740 -0.000 0.000 0.298 411 N C -1.381 174.068 175.510 -0.101 0.000 1.048 411 N CA -0.144 52.820 53.050 -0.143 0.000 0.858 411 N CB 2.099 40.540 38.487 -0.076 0.000 1.218 411 N HN 0.558 nan 8.380 nan 0.000 0.488 412 V N -0.554 119.294 119.914 -0.110 0.000 3.216 412 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 412 V C -0.580 175.509 176.094 -0.008 0.000 1.286 412 V CA -1.164 61.121 62.300 -0.024 0.000 1.048 412 V CB 1.567 33.411 31.823 0.034 0.000 1.081 412 V HN 0.410 nan 8.190 nan 0.000 0.442 413 K N 1.391 121.818 120.400 0.044 0.000 2.379 413 K HA 0.213 4.533 4.320 -0.000 0.000 0.284 413 K C 1.002 177.652 176.600 0.083 0.000 1.044 413 K CA 0.103 56.418 56.287 0.047 0.000 0.974 413 K CB 1.133 33.666 32.500 0.055 0.000 0.962 413 K HN 0.832 nan 8.250 nan 0.000 0.474 414 K N 3.232 123.671 120.400 0.065 0.000 2.097 414 K HA -0.338 3.982 4.320 -0.000 0.000 0.214 414 K C 0.931 177.641 176.600 0.183 0.000 1.052 414 K CA 2.348 58.705 56.287 0.117 0.000 0.932 414 K CB 0.101 32.648 32.500 0.079 0.000 0.716 414 K HN 0.575 nan 8.250 nan 0.000 0.455 415 E N -0.361 119.911 120.200 0.120 0.000 2.070 415 E HA -0.200 4.149 4.350 -0.000 0.000 0.197 415 E C 2.002 178.678 176.600 0.127 0.000 1.004 415 E CA 2.239 58.700 56.400 0.101 0.000 0.805 415 E CB -0.440 29.299 29.700 0.066 0.000 0.744 415 E HN 0.391 nan 8.360 nan 0.000 0.451 416 T N 0.676 115.329 114.554 0.166 0.000 2.759 416 T HA -0.203 4.146 4.350 -0.000 0.000 0.269 416 T C 1.242 176.159 174.700 0.361 0.000 1.042 416 T CA 1.211 63.442 62.100 0.218 0.000 1.140 416 T CB -0.384 68.634 68.868 0.250 0.000 0.864 416 T HN 0.429 nan 8.240 nan 0.000 0.455 417 W N 1.921 123.322 121.300 0.167 0.000 2.378 417 W HA -0.144 4.516 4.660 -0.000 0.000 0.313 417 W C 1.863 178.467 176.519 0.142 0.000 1.197 417 W CA 1.009 58.437 57.345 0.137 0.000 1.304 417 W CB -0.246 29.161 29.460 -0.089 0.000 1.148 417 W HN 0.313 nan 8.180 nan 0.000 0.494 418 Q N 0.298 120.078 119.800 -0.033 0.000 2.224 418 Q HA -0.218 4.122 4.340 -0.000 0.000 0.203 418 Q C 2.156 178.059 176.000 -0.162 0.000 0.970 418 Q CA 1.385 57.083 55.803 -0.175 0.000 0.865 418 Q CB -0.410 28.326 28.738 -0.002 0.000 0.922 418 Q HN 0.524 nan 8.270 nan 0.000 0.445 419 Q N -0.342 119.415 119.800 -0.072 0.000 2.439 419 Q HA -0.067 4.273 4.340 -0.000 0.000 0.211 419 Q C 0.848 176.778 176.000 -0.117 0.000 0.978 419 Q CA 0.747 56.508 55.803 -0.069 0.000 0.897 419 Q CB 0.084 28.808 28.738 -0.024 0.000 0.956 419 Q HN 0.555 nan 8.270 nan 0.000 0.483 420 G N 1.273 109.965 108.800 -0.180 0.000 2.142 420 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.225 420 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.225 420 G C -0.487 174.327 174.900 -0.144 0.000 1.015 420 G CA -0.062 44.916 45.100 -0.204 0.000 0.716 420 G HN 0.345 nan 8.290 nan 0.000 0.508 421 N N 0.271 118.898 118.700 -0.120 0.000 2.444 421 N HA 0.513 5.252 4.740 -0.000 0.000 0.255 421 N C 0.323 175.616 175.510 -0.361 0.000 1.255 421 N CA 0.598 53.494 53.050 -0.257 0.000 0.933 421 N CB 0.568 38.816 38.487 -0.399 0.000 1.143 421 N HN 0.122 nan 8.380 nan 0.000 0.453 422 T N 1.531 115.856 114.554 -0.382 0.000 2.799 422 T HA 0.413 4.762 4.350 -0.000 0.000 0.286 422 T C -0.756 173.718 174.700 -0.377 0.000 0.973 422 T CA -0.182 61.790 62.100 -0.213 0.000 1.035 422 T CB -0.075 68.750 68.868 -0.070 0.000 0.932 422 T HN 0.184 nan 8.240 nan 0.000 0.469 423 F N 1.595 121.691 119.950 0.243 0.000 2.458 423 F HA 0.503 5.030 4.527 -0.000 0.000 0.336 423 F C 0.829 176.908 175.800 0.466 0.000 1.114 423 F CA -0.852 57.370 58.000 0.369 0.000 0.987 423 F CB 1.777 40.986 39.000 0.349 0.000 1.130 423 F HN 0.336 nan 8.300 nan 0.000 0.458 424 T N 2.021 116.905 114.554 0.550 0.000 2.824 424 T HA 0.266 4.616 4.350 -0.000 0.000 0.282 424 T C -1.165 173.470 174.700 -0.108 0.000 0.993 424 T CA -0.538 61.697 62.100 0.224 0.000 0.967 424 T CB 1.407 70.337 68.868 0.104 0.000 0.960 424 T HN 0.768 nan 8.240 nan 0.000 0.441 425 c N 3.927 122.241 118.600 -0.476 0.000 2.246 425 c HA 0.717 5.287 4.570 -0.000 0.000 0.329 425 c C 0.680 174.509 174.090 -0.434 0.000 1.221 425 c CA -0.357 55.422 56.329 -0.916 0.000 1.697 425 c CB -1.124 40.808 42.510 -0.963 0.000 2.312 425 c HN 0.864 nan 8.230 nan 0.000 0.509 426 S N 4.505 119.988 115.700 -0.363 0.000 2.451 426 S HA 0.807 5.277 4.470 -0.000 0.000 0.301 426 S C -0.821 173.703 174.600 -0.127 0.000 1.116 426 S CA -0.447 57.661 58.200 -0.153 0.000 1.093 426 S CB 0.857 64.027 63.200 -0.050 0.000 1.017 426 S HN 0.758 nan 8.310 nan 0.000 0.482 427 V N 6.030 125.914 119.914 -0.050 0.000 2.638 427 V HA 0.526 4.645 4.120 -0.000 0.000 0.306 427 V C -0.778 175.360 176.094 0.072 0.000 1.052 427 V CA -0.795 61.485 62.300 -0.033 0.000 0.885 427 V CB 1.877 33.619 31.823 -0.135 0.000 0.999 427 V HN 0.780 nan 8.190 nan 0.000 0.424 428 L N 4.397 125.694 121.223 0.123 0.000 2.316 428 L HA 0.617 4.957 4.340 -0.000 0.000 0.280 428 L C -1.059 175.874 176.870 0.104 0.000 1.006 428 L CA -0.232 54.688 54.840 0.134 0.000 0.836 428 L CB 1.370 43.499 42.059 0.116 0.000 1.221 428 L HN 0.867 nan 8.230 nan 0.000 0.418 429 H N 0.900 119.964 119.070 -0.009 0.000 2.865 429 H HA 0.152 4.708 4.556 -0.000 0.000 0.362 429 H C 0.545 175.858 175.328 -0.025 0.000 1.114 429 H CA -0.545 55.472 56.048 -0.051 0.000 1.208 429 H CB 1.662 31.360 29.762 -0.106 0.000 1.727 429 H HN 0.656 nan 8.280 nan 0.000 0.534 430 E N 2.022 121.807 120.200 -0.692 0.000 2.463 430 E HA -0.042 4.308 4.350 -0.000 0.000 0.201 430 E C 1.116 177.625 176.600 -0.153 0.000 1.045 430 E CA 0.971 57.104 56.400 -0.444 0.000 0.872 430 E CB 0.141 29.589 29.700 -0.421 0.000 0.797 430 E HN 0.645 nan 8.360 nan 0.000 0.538 431 G N 0.784 109.605 108.800 0.036 0.000 3.042 431 G HA2 0.166 4.125 3.960 -0.000 0.000 0.212 431 G HA3 0.166 4.125 3.960 -0.000 0.000 0.212 431 G C 0.413 175.411 174.900 0.162 0.000 1.166 431 G CA -0.351 44.890 45.100 0.236 0.000 0.767 431 G HN 0.067 nan 8.290 nan 0.000 0.546 432 L N 0.364 121.677 121.223 0.149 0.000 2.360 432 L HA 0.351 4.691 4.340 -0.000 0.000 0.271 432 L C 0.256 177.152 176.870 0.043 0.000 1.057 432 L CA -1.291 53.591 54.840 0.069 0.000 0.803 432 L CB 1.073 43.156 42.059 0.040 0.000 1.207 432 L HN 0.055 nan 8.230 nan 0.000 0.445 433 H N 4.526 123.564 119.070 -0.053 0.000 3.145 433 H HA -0.026 4.530 4.556 -0.000 0.000 0.288 433 H C 0.373 175.602 175.328 -0.165 0.000 0.969 433 H CA 0.826 56.826 56.048 -0.081 0.000 1.444 433 H CB 0.144 29.850 29.762 -0.094 0.000 1.500 433 H HN 0.572 nan 8.280 nan 0.000 0.552 434 N N 3.368 122.095 118.700 0.046 0.000 2.776 434 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 434 N C -0.192 175.299 175.510 -0.031 0.000 1.112 434 N CA 1.029 54.030 53.050 -0.083 0.000 0.733 434 N CB -1.283 37.245 38.487 0.069 0.000 1.097 434 N HN 0.913 nan 8.380 nan 0.000 0.558 435 H N -3.123 115.966 119.070 0.031 0.000 3.141 435 H HA -0.269 4.287 4.556 -0.000 0.000 0.260 435 H C 0.378 175.749 175.328 0.070 0.000 1.132 435 H CA 1.721 57.789 56.048 0.033 0.000 1.171 435 H CB -1.743 28.043 29.762 0.039 0.000 1.274 435 H HN 0.896 nan 8.280 nan 0.000 0.329 436 H N -2.631 116.508 119.070 0.116 0.000 3.008 436 H HA 0.798 5.354 4.556 -0.000 0.000 0.354 436 H C -0.745 174.602 175.328 0.031 0.000 1.252 436 H CA -0.205 55.878 56.048 0.059 0.000 1.117 436 H CB 2.537 32.316 29.762 0.029 0.000 1.857 436 H HN 0.145 nan 8.280 nan 0.000 0.547 437 T N 0.367 114.973 114.554 0.086 0.000 2.827 437 T HA 0.505 4.855 4.350 -0.000 0.000 0.328 437 T C -1.950 172.780 174.700 0.050 0.000 1.598 437 T CA -0.766 61.352 62.100 0.030 0.000 1.043 437 T CB 1.416 70.239 68.868 -0.076 0.000 1.447 437 T HN 0.829 nan 8.240 nan 0.000 0.491 438 E N 1.845 122.056 120.200 0.018 0.000 2.372 438 E HA 0.695 5.045 4.350 -0.000 0.000 0.279 438 E C -1.492 175.086 176.600 -0.038 0.000 0.946 438 E CA -1.065 55.319 56.400 -0.026 0.000 0.769 438 E CB 1.456 31.160 29.700 0.006 0.000 1.230 438 E HN 0.232 nan 8.360 nan 0.000 0.442 439 K N 1.033 121.395 120.400 -0.063 0.000 2.471 439 K HA 0.646 4.965 4.320 -0.000 0.000 0.252 439 K C -0.860 175.770 176.600 0.050 0.000 0.938 439 K CA -0.708 55.571 56.287 -0.014 0.000 0.796 439 K CB 2.166 34.645 32.500 -0.035 0.000 1.161 439 K HN 0.538 nan 8.250 nan 0.000 0.425 440 S N 1.571 117.335 115.700 0.108 0.000 2.722 440 S HA 0.714 5.184 4.470 -0.000 0.000 0.292 440 S C -0.733 174.021 174.600 0.255 0.000 1.135 440 S CA -0.721 57.595 58.200 0.194 0.000 1.003 440 S CB 1.214 64.502 63.200 0.148 0.000 1.067 440 S HN 0.430 nan 8.310 nan 0.000 0.546 441 L N 0.289 121.729 121.223 0.360 0.000 2.506 441 L HA 0.665 5.005 4.340 -0.000 0.000 0.257 441 L C -0.179 176.945 176.870 0.424 0.000 0.964 441 L CA 0.200 55.282 54.840 0.404 0.000 0.836 441 L CB 2.075 44.440 42.059 0.511 0.000 1.384 441 L HN 0.746 nan 8.230 nan 0.000 0.410 442 S N -0.154 115.717 115.700 0.284 0.000 4.143 442 S HA 0.501 4.971 4.470 -0.000 0.000 0.215 442 S C -0.888 173.583 174.600 -0.215 0.000 1.163 442 S CA 0.239 58.461 58.200 0.036 0.000 1.458 442 S CB 0.027 63.246 63.200 0.033 0.000 1.636 442 S HN 0.926 nan 8.310 nan 0.000 0.716 443 H N 0.000 118.935 119.070 -0.225 0.000 2.539 443 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 443 H CA 0.000 55.919 56.048 -0.215 0.000 1.023 443 H CB 0.000 29.735 29.762 -0.044 0.000 1.292 443 H HN 0.000 nan 8.280 nan 0.000 0.496