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 1z5x_1_U DATA FIRST_RESID 300 DATA SEQUENCE VSDICQAADR QLYQLIEWAK HIPHFTELPV EDQVILLKSG WNELLIAGFS DATA SEQUENCE HRSMSVKDGI MLATGLVVHR NCAHQAGVGA IFDRVLTELV AKMREMKMDK DATA SEQUENCE TELGCLRSIV LFNPEAKGLK STQQVENLRE KVYAILEEYC RQTYPDQSGR DATA SEQUENCE FAKLLLRLPA LRSIGLKCLE HLFFFKLVGN TSIDSFLLSM LES 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 300 V HA 0.000 nan 4.120 nan 0.000 0.244 300 V C 0.000 176.086 176.094 -0.014 0.000 1.182 300 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 300 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 301 S N 3.499 119.192 115.700 -0.012 0.000 2.572 301 S HA 0.024 4.494 4.470 0.000 0.000 0.262 301 S C 0.903 175.493 174.600 -0.017 0.000 1.375 301 S CA 1.308 59.502 58.200 -0.011 0.000 0.996 301 S CB 0.923 64.119 63.200 -0.007 0.000 0.892 301 S HN 1.029 nan 8.310 nan 0.000 0.562 302 D N 0.426 120.817 120.400 -0.016 0.000 2.091 302 D HA -0.035 4.605 4.640 0.000 0.000 0.199 302 D C 1.683 177.962 176.300 -0.036 0.000 0.980 302 D CA 1.093 55.079 54.000 -0.023 0.000 0.831 302 D CB -0.173 40.617 40.800 -0.017 0.000 0.987 302 D HN 0.462 nan 8.370 nan 0.000 0.460 303 I N -0.095 120.457 120.570 -0.031 0.000 2.546 303 I HA -0.125 4.045 4.170 0.000 0.000 0.255 303 I C 1.902 177.988 176.117 -0.051 0.000 1.163 303 I CA 0.856 62.129 61.300 -0.045 0.000 1.457 303 I CB -0.443 37.549 38.000 -0.015 0.000 1.092 303 I HN 0.150 nan 8.210 nan 0.000 0.434 304 C N 1.028 120.311 119.300 -0.027 0.000 2.453 304 C HA -0.172 4.288 4.460 0.000 0.000 0.277 304 C C 2.836 177.802 174.990 -0.041 0.000 1.262 304 C CA 1.335 60.340 59.018 -0.023 0.000 1.718 304 C CB -1.154 26.579 27.740 -0.013 0.000 2.031 304 C HN 0.683 nan 8.230 nan 0.000 0.480 305 Q N 0.597 120.372 119.800 -0.041 0.000 2.297 305 Q HA 0.007 4.347 4.340 0.000 0.000 0.204 305 Q C 1.974 177.939 176.000 -0.059 0.000 0.962 305 Q CA 1.534 57.313 55.803 -0.040 0.000 0.879 305 Q CB -0.328 28.390 28.738 -0.032 0.000 0.947 305 Q HN 0.596 nan 8.270 nan 0.000 0.462 306 A N 1.741 124.506 122.820 -0.091 0.000 1.898 306 A HA 0.046 4.367 4.320 0.000 0.000 0.216 306 A C 2.434 179.889 177.584 -0.215 0.000 1.181 306 A CA 1.454 53.406 52.037 -0.141 0.000 0.620 306 A CB -0.879 18.018 19.000 -0.171 0.000 0.819 306 A HN 0.519 nan 8.150 nan 0.000 0.442 307 A N -0.024 122.651 122.820 -0.242 0.000 1.902 307 A HA -0.190 4.130 4.320 0.000 0.000 0.217 307 A C 1.830 179.369 177.584 -0.075 0.000 1.181 307 A CA 1.736 53.609 52.037 -0.274 0.000 0.623 307 A CB -0.610 18.337 19.000 -0.089 0.000 0.818 307 A HN 0.514 nan 8.150 nan 0.000 0.443 308 D N -0.897 119.485 120.400 -0.031 0.000 2.123 308 D HA -0.171 4.469 4.640 0.000 0.000 0.196 308 D C 2.154 178.504 176.300 0.085 0.000 0.992 308 D CA 1.450 55.468 54.000 0.030 0.000 0.833 308 D CB -0.210 40.594 40.800 0.006 0.000 0.954 308 D HN 0.488 nan 8.370 nan 0.000 0.455 309 R N 0.685 121.212 120.500 0.044 0.000 2.073 309 R HA -0.135 4.206 4.340 0.000 0.000 0.229 309 R C 2.271 178.627 176.300 0.093 0.000 1.120 309 R CA 1.145 57.308 56.100 0.105 0.000 0.967 309 R CB -0.039 30.288 30.300 0.046 0.000 0.862 309 R HN 0.009 nan 8.270 nan 0.000 0.436 310 Q N 0.454 120.245 119.800 -0.014 0.000 2.135 310 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 310 Q C 1.905 177.894 176.000 -0.017 0.000 0.981 310 Q CA 1.684 57.456 55.803 -0.052 0.000 0.856 310 Q CB -0.028 28.598 28.738 -0.187 0.000 0.902 310 Q HN 0.412 nan 8.270 nan 0.000 0.425 311 L N -1.374 119.877 121.223 0.046 0.000 2.102 311 L HA -0.084 4.256 4.340 0.000 0.000 0.202 311 L C 2.152 179.079 176.870 0.095 0.000 1.076 311 L CA 0.908 55.773 54.840 0.042 0.000 0.761 311 L CB -0.635 41.550 42.059 0.209 0.000 0.921 311 L HN 0.306 nan 8.230 nan 0.000 0.444 312 Y N 1.335 121.686 120.300 0.086 0.000 2.151 312 Y HA -0.349 4.201 4.550 0.000 0.000 0.284 312 Y C 2.611 178.536 175.900 0.042 0.000 1.166 312 Y CA 1.783 59.928 58.100 0.076 0.000 1.163 312 Y CB -0.378 38.124 38.460 0.071 0.000 0.974 312 Y HN 0.203 nan 8.280 nan 0.000 0.511 313 Q N -0.715 118.996 119.800 -0.148 0.000 2.119 313 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 313 Q C 2.224 178.138 176.000 -0.142 0.000 0.972 313 Q CA 1.489 57.168 55.803 -0.206 0.000 0.847 313 Q CB -0.343 28.353 28.738 -0.071 0.000 0.903 313 Q HN 0.525 nan 8.270 nan 0.000 0.433 314 L N 0.836 121.988 121.223 -0.119 0.000 1.961 314 L HA -0.188 4.152 4.340 0.000 0.000 0.210 314 L C 2.033 178.896 176.870 -0.011 0.000 1.072 314 L CA 1.703 56.491 54.840 -0.086 0.000 0.749 314 L CB -0.458 41.480 42.059 -0.201 0.000 0.889 314 L HN 0.163 nan 8.230 nan 0.000 0.432 315 I N -0.473 120.036 120.570 -0.102 0.000 2.248 315 I HA -0.284 3.886 4.170 0.000 0.000 0.248 315 I C 2.435 178.476 176.117 -0.126 0.000 1.107 315 I CA 1.424 62.658 61.300 -0.110 0.000 1.373 315 I CB -0.403 37.533 38.000 -0.106 0.000 1.055 315 I HN 0.351 nan 8.210 nan 0.000 0.418 316 E N 0.186 120.270 120.200 -0.194 0.000 2.150 316 E HA -0.244 4.107 4.350 0.000 0.000 0.193 316 E C 1.711 178.341 176.600 0.049 0.000 0.985 316 E CA 1.002 57.319 56.400 -0.138 0.000 0.814 316 E CB -0.318 29.150 29.700 -0.388 0.000 0.752 316 E HN 0.527 nan 8.360 nan 0.000 0.466 317 W N 0.944 122.142 121.300 -0.171 0.000 2.333 317 W HA -0.190 4.470 4.660 0.000 0.000 0.316 317 W C 2.115 178.529 176.519 -0.175 0.000 1.215 317 W CA 2.641 59.898 57.345 -0.148 0.000 1.278 317 W CB -0.796 28.544 29.460 -0.200 0.000 1.154 317 W HN 0.062 nan 8.180 nan 0.000 0.486 318 A N 0.678 123.163 122.820 -0.559 0.000 1.933 318 A HA -0.195 4.125 4.320 0.000 0.000 0.218 318 A C 1.989 179.116 177.584 -0.762 0.000 1.175 318 A CA 1.936 53.280 52.037 -1.155 0.000 0.628 318 A CB -0.794 17.501 19.000 -1.175 0.000 0.814 318 A HN 0.407 nan 8.150 nan 0.000 0.444 319 K N -1.048 119.134 120.400 -0.364 0.000 2.113 319 K HA -0.196 4.124 4.320 0.000 0.000 0.208 319 K C 1.097 177.478 176.600 -0.365 0.000 1.047 319 K CA 1.780 57.938 56.287 -0.216 0.000 0.928 319 K CB -0.285 32.055 32.500 -0.267 0.000 0.716 319 K HN 0.715 nan 8.250 nan 0.000 0.446 320 H N -0.523 118.401 119.070 -0.243 0.000 2.538 320 H HA 0.140 4.696 4.556 0.000 0.000 0.286 320 H C -0.326 174.832 175.328 -0.284 0.000 1.035 320 H CA -0.166 55.751 56.048 -0.217 0.000 1.169 320 H CB 0.229 29.885 29.762 -0.176 0.000 1.417 320 H HN -0.043 nan 8.280 nan 0.000 0.567 321 I N 2.294 122.678 120.570 -0.311 0.000 2.342 321 I HA 0.154 4.324 4.170 0.000 0.000 0.291 321 I C -2.067 174.010 176.117 -0.067 0.000 1.010 321 I CA -3.492 57.642 61.300 -0.278 0.000 1.308 321 I CB 0.962 38.679 38.000 -0.472 0.000 1.400 321 I HN -0.080 nan 8.210 nan 0.000 0.488 322 P HA -0.045 nan 4.420 nan 0.000 0.253 322 P C 0.029 177.178 177.300 -0.251 0.000 1.159 322 P CA 1.030 63.966 63.100 -0.273 0.000 0.779 322 P CB 0.018 31.536 31.700 -0.304 0.000 0.745 323 H N -0.015 119.087 119.070 0.053 0.000 4.059 323 H HA -0.200 4.356 4.556 0.000 0.000 0.139 323 H C 1.133 176.520 175.328 0.099 0.000 0.756 323 H CA 1.009 57.076 56.048 0.031 0.000 1.257 323 H CB -2.192 27.540 29.762 -0.050 0.000 0.775 323 H HN 0.410 nan 8.280 nan 0.000 0.511 324 F N 2.904 122.955 119.950 0.167 0.000 2.043 324 F HA -0.228 4.299 4.527 0.000 0.000 0.297 324 F C 2.669 178.494 175.800 0.043 0.000 1.118 324 F CA 2.994 61.083 58.000 0.149 0.000 1.202 324 F CB -0.391 38.578 39.000 -0.052 0.000 0.965 324 F HN 0.305 nan 8.300 nan 0.000 0.482 325 T N -2.365 112.144 114.554 -0.074 0.000 3.163 325 T HA -0.035 4.316 4.350 0.000 0.000 0.260 325 T C 1.234 175.852 174.700 -0.136 0.000 1.156 325 T CA 0.955 62.954 62.100 -0.170 0.000 1.072 325 T CB -0.552 68.279 68.868 -0.062 0.000 0.937 325 T HN 0.504 nan 8.240 nan 0.000 0.528 326 E N 0.329 120.478 120.200 -0.086 0.000 2.479 326 E HA 0.260 4.610 4.350 0.000 0.000 0.193 326 E C 0.212 176.754 176.600 -0.096 0.000 1.049 326 E CA -0.186 56.182 56.400 -0.054 0.000 0.870 326 E CB 0.162 29.875 29.700 0.022 0.000 0.944 326 E HN 0.529 nan 8.360 nan 0.000 0.492 327 L N 1.611 122.734 121.223 -0.168 0.000 2.439 327 L HA 0.252 4.592 4.340 0.000 0.000 0.259 327 L C -2.206 174.562 176.870 -0.170 0.000 1.129 327 L CA -2.248 52.490 54.840 -0.170 0.000 0.803 327 L CB 0.172 42.096 42.059 -0.225 0.000 1.161 327 L HN -0.249 nan 8.230 nan 0.000 0.462 328 P HA -0.028 nan 4.420 nan 0.000 0.263 328 P C 0.837 178.067 177.300 -0.117 0.000 1.195 328 P CA -0.164 62.877 63.100 -0.097 0.000 0.762 328 P CB 0.556 32.217 31.700 -0.067 0.000 0.799 329 V N 3.341 123.194 119.914 -0.101 0.000 2.363 329 V HA -0.325 3.795 4.120 0.000 0.000 0.254 329 V C 1.806 177.858 176.094 -0.070 0.000 1.074 329 V CA 2.133 64.375 62.300 -0.096 0.000 1.069 329 V CB -1.339 30.447 31.823 -0.061 0.000 0.659 329 V HN 0.544 nan 8.190 nan 0.000 0.455 330 E N 0.437 120.608 120.200 -0.049 0.000 2.110 330 E HA -0.184 4.166 4.350 0.000 0.000 0.193 330 E C 1.859 178.446 176.600 -0.022 0.000 0.988 330 E CA 1.407 57.792 56.400 -0.026 0.000 0.804 330 E CB -0.485 29.204 29.700 -0.019 0.000 0.745 330 E HN 0.590 nan 8.360 nan 0.000 0.458 331 D N 0.403 120.776 120.400 -0.044 0.000 2.178 331 D HA -0.100 4.541 4.640 0.000 0.000 0.202 331 D C 1.821 178.097 176.300 -0.040 0.000 0.974 331 D CA 0.779 54.760 54.000 -0.033 0.000 0.841 331 D CB -0.121 40.649 40.800 -0.049 0.000 0.953 331 D HN 0.234 nan 8.370 nan 0.000 0.478 332 Q N -0.051 119.670 119.800 -0.133 0.000 2.084 332 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 332 Q C 2.247 178.313 176.000 0.110 0.000 0.978 332 Q CA 0.910 56.612 55.803 -0.168 0.000 0.844 332 Q CB 0.093 28.629 28.738 -0.336 0.000 0.898 332 Q HN 0.188 nan 8.270 nan 0.000 0.426 333 V N 1.041 120.990 119.914 0.058 0.000 2.307 333 V HA -0.260 3.860 4.120 0.000 0.000 0.245 333 V C 2.175 178.333 176.094 0.107 0.000 1.045 333 V CA 1.495 63.847 62.300 0.088 0.000 1.024 333 V CB -0.496 31.353 31.823 0.043 0.000 0.651 333 V HN 0.349 nan 8.190 nan 0.000 0.449 334 I N -0.320 120.296 120.570 0.076 0.000 2.118 334 I HA -0.309 3.861 4.170 0.000 0.000 0.241 334 I C 2.419 178.609 176.117 0.123 0.000 1.070 334 I CA 1.833 63.182 61.300 0.081 0.000 1.327 334 I CB -0.393 37.640 38.000 0.056 0.000 1.034 334 I HN 0.264 nan 8.210 nan 0.000 0.405 335 L N 0.015 121.327 121.223 0.148 0.000 2.079 335 L HA -0.242 4.098 4.340 0.000 0.000 0.210 335 L C 2.503 179.487 176.870 0.189 0.000 1.081 335 L CA 1.363 56.312 54.840 0.182 0.000 0.752 335 L CB -0.354 41.862 42.059 0.262 0.000 0.896 335 L HN 0.299 nan 8.230 nan 0.000 0.433 336 L N -0.606 120.753 121.223 0.227 0.000 2.095 336 L HA -0.166 4.175 4.340 0.000 0.000 0.204 336 L C 2.634 179.702 176.870 0.330 0.000 1.080 336 L CA 0.956 55.931 54.840 0.225 0.000 0.759 336 L CB -0.295 41.892 42.059 0.213 0.000 0.914 336 L HN 0.182 nan 8.230 nan 0.000 0.439 337 K N -0.688 119.884 120.400 0.286 0.000 2.147 337 K HA -0.202 4.118 4.320 0.000 0.000 0.205 337 K C 2.291 179.089 176.600 0.331 0.000 1.049 337 K CA 1.642 58.099 56.287 0.283 0.000 0.936 337 K CB 0.029 32.583 32.500 0.089 0.000 0.722 337 K HN 0.154 nan 8.250 nan 0.000 0.446 338 S N -0.868 114.969 115.700 0.228 0.000 2.404 338 S HA 0.021 4.492 4.470 0.000 0.000 0.223 338 S C 1.932 176.624 174.600 0.153 0.000 1.040 338 S CA 0.887 59.186 58.200 0.165 0.000 0.957 338 S CB -0.105 63.162 63.200 0.112 0.000 0.826 338 S HN 0.493 nan 8.310 nan 0.000 0.491 339 G N 0.772 109.670 108.800 0.162 0.000 2.534 339 G HA2 -0.111 3.850 3.960 0.000 0.000 0.217 339 G HA3 -0.111 3.850 3.960 0.000 0.000 0.217 339 G C 1.137 176.130 174.900 0.155 0.000 1.128 339 G CA 0.450 45.620 45.100 0.116 0.000 0.784 339 G HN 0.566 nan 8.290 nan 0.000 0.542 340 W N 2.268 123.591 121.300 0.039 0.000 2.300 340 W HA -0.319 4.341 4.660 0.000 0.000 0.346 340 W C 1.880 178.391 176.519 -0.013 0.000 1.405 340 W CA 2.308 59.691 57.345 0.063 0.000 1.281 340 W CB -0.926 28.657 29.460 0.206 0.000 1.097 340 W HN 0.241 nan 8.180 nan 0.000 0.470 341 N N 0.246 119.182 118.700 0.394 0.000 2.043 341 N HA -0.202 4.538 4.740 0.000 0.000 0.193 341 N C 1.678 177.193 175.510 0.008 0.000 1.037 341 N CA 2.384 55.548 53.050 0.190 0.000 0.851 341 N CB -1.068 37.439 38.487 0.034 0.000 1.027 341 N HN 0.425 nan 8.380 nan 0.000 0.422 342 E N 0.353 120.540 120.200 -0.021 0.000 2.160 342 E HA -0.119 4.231 4.350 0.000 0.000 0.195 342 E C 2.002 178.508 176.600 -0.156 0.000 0.991 342 E CA 0.548 56.897 56.400 -0.086 0.000 0.810 342 E CB -0.115 29.552 29.700 -0.055 0.000 0.742 342 E HN 0.329 nan 8.360 nan 0.000 0.466 343 L N 0.386 121.523 121.223 -0.143 0.000 2.044 343 L HA -0.167 4.173 4.340 0.000 0.000 0.205 343 L C 2.423 179.089 176.870 -0.340 0.000 1.075 343 L CA 0.840 55.526 54.840 -0.257 0.000 0.747 343 L CB -0.307 41.615 42.059 -0.229 0.000 0.903 343 L HN 0.158 nan 8.230 nan 0.000 0.435 344 L N -0.497 120.568 121.223 -0.264 0.000 2.083 344 L HA -0.235 4.105 4.340 0.000 0.000 0.209 344 L C 2.480 178.986 176.870 -0.607 0.000 1.083 344 L CA 1.300 56.001 54.840 -0.232 0.000 0.752 344 L CB -0.427 41.666 42.059 0.056 0.000 0.899 344 L HN 0.230 nan 8.230 nan 0.000 0.433 345 I N 0.028 120.186 120.570 -0.687 0.000 2.142 345 I HA -0.296 3.875 4.170 0.000 0.000 0.240 345 I C 2.849 178.401 176.117 -0.941 0.000 1.078 345 I CA 1.282 61.879 61.300 -1.171 0.000 1.343 345 I CB -0.478 37.244 38.000 -0.463 0.000 1.046 345 I HN 0.204 nan 8.210 nan 0.000 0.405 346 A N 0.914 123.428 122.820 -0.510 0.000 1.940 346 A HA -0.158 4.162 4.320 0.000 0.000 0.219 346 A C 2.377 179.762 177.584 -0.331 0.000 1.176 346 A CA 2.045 53.876 52.037 -0.343 0.000 0.631 346 A CB -1.444 17.395 19.000 -0.268 0.000 0.814 346 A HN 0.498 nan 8.150 nan 0.000 0.446 347 G N 0.103 108.658 108.800 -0.409 0.000 2.484 347 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 347 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 347 G C 1.315 176.141 174.900 -0.124 0.000 1.219 347 G CA 1.217 46.141 45.100 -0.294 0.000 0.791 347 G HN 0.821 nan 8.290 nan 0.000 0.550 348 F N 1.187 121.105 119.950 -0.052 0.000 2.546 348 F HA 0.218 4.745 4.527 0.000 0.000 0.298 348 F C 2.371 178.154 175.800 -0.028 0.000 1.120 348 F CA 0.633 58.617 58.000 -0.027 0.000 1.456 348 F CB -0.798 38.206 39.000 0.006 0.000 1.088 348 F HN 0.072 nan 8.300 nan 0.000 0.572 349 S N -0.234 115.502 115.700 0.060 0.000 2.345 349 S HA -0.188 4.283 4.470 0.000 0.000 0.219 349 S C 2.073 176.705 174.600 0.053 0.000 1.031 349 S CA 1.122 59.363 58.200 0.068 0.000 0.984 349 S CB -0.736 62.421 63.200 -0.073 0.000 0.874 349 S HN 0.665 nan 8.310 nan 0.000 0.451 350 H N 1.486 120.521 119.070 -0.059 0.000 2.357 350 H HA 0.077 4.633 4.556 0.000 0.000 0.301 350 H C 2.333 177.647 175.328 -0.024 0.000 1.082 350 H CA 1.446 57.464 56.048 -0.049 0.000 1.342 350 H CB -0.119 29.598 29.762 -0.076 0.000 1.389 350 H HN 0.221 nan 8.280 nan 0.000 0.511 351 R N 0.940 121.486 120.500 0.076 0.000 2.241 351 R HA -0.061 4.279 4.340 0.000 0.000 0.224 351 R C 0.945 177.232 176.300 -0.022 0.000 1.101 351 R CA 1.264 57.382 56.100 0.030 0.000 0.995 351 R CB 0.038 30.378 30.300 0.068 0.000 0.870 351 R HN 0.289 nan 8.270 nan 0.000 0.463 352 S N -0.953 114.740 115.700 -0.013 0.000 2.506 352 S HA 0.167 4.637 4.470 0.000 0.000 0.245 352 S C 1.096 175.661 174.600 -0.058 0.000 1.088 352 S CA -0.578 57.606 58.200 -0.026 0.000 1.099 352 S CB 0.392 63.592 63.200 -0.001 0.000 0.805 352 S HN 0.206 nan 8.310 nan 0.000 0.461 353 M N 1.714 121.247 119.600 -0.111 0.000 2.200 353 M HA -0.072 4.408 4.480 0.000 0.000 0.265 353 M C 2.404 178.660 176.300 -0.075 0.000 1.066 353 M CA 1.539 56.770 55.300 -0.116 0.000 1.127 353 M CB -0.320 32.162 32.600 -0.197 0.000 1.379 353 M HN 0.659 nan 8.290 nan 0.000 0.420 354 S N -0.617 115.043 115.700 -0.067 0.000 2.395 354 S HA 0.051 4.521 4.470 0.000 0.000 0.225 354 S C 0.887 175.477 174.600 -0.016 0.000 1.027 354 S CA -0.180 57.997 58.200 -0.037 0.000 0.965 354 S CB -0.858 62.322 63.200 -0.033 0.000 0.812 354 S HN 0.189 nan 8.310 nan 0.000 0.482 355 V N 3.347 123.252 119.914 -0.016 0.000 2.694 355 V HA 0.063 4.183 4.120 0.000 0.000 0.306 355 V C 0.469 176.577 176.094 0.023 0.000 1.054 355 V CA 0.261 62.564 62.300 0.005 0.000 1.161 355 V CB 0.402 32.218 31.823 -0.012 0.000 0.916 355 V HN 0.452 nan 8.190 nan 0.000 0.490 356 K N 4.148 124.584 120.400 0.059 0.000 2.201 356 K HA 0.153 4.473 4.320 0.000 0.000 0.278 356 K C 0.054 176.734 176.600 0.134 0.000 1.027 356 K CA -0.525 55.806 56.287 0.073 0.000 0.909 356 K CB 0.461 33.001 32.500 0.066 0.000 1.062 356 K HN 0.811 nan 8.250 nan 0.000 0.465 357 D N 2.068 122.539 120.400 0.118 0.000 2.740 357 D HA -0.191 4.449 4.640 0.000 0.000 0.231 357 D C -0.231 176.253 176.300 0.306 0.000 1.194 357 D CA 1.630 55.743 54.000 0.189 0.000 0.673 357 D CB -0.678 40.238 40.800 0.193 0.000 0.995 357 D HN 0.895 nan 8.370 nan 0.000 0.411 358 G N -0.855 108.033 108.800 0.145 0.000 2.441 358 G HA2 0.521 4.481 3.960 0.000 0.000 0.294 358 G HA3 0.521 4.481 3.960 0.000 0.000 0.294 358 G C -1.241 173.617 174.900 -0.070 0.000 1.393 358 G CA -0.901 44.265 45.100 0.110 0.000 0.796 358 G HN 0.138 nan 8.290 nan 0.000 0.494 359 I N 1.155 121.685 120.570 -0.068 0.000 2.418 359 I HA 0.420 4.590 4.170 0.000 0.000 0.287 359 I C 0.252 176.304 176.117 -0.109 0.000 1.008 359 I CA -0.562 60.670 61.300 -0.112 0.000 1.104 359 I CB 1.973 39.851 38.000 -0.204 0.000 1.264 359 I HN 0.558 nan 8.210 nan 0.000 0.438 360 M N 7.181 126.739 119.600 -0.070 0.000 2.291 360 M HA 0.603 5.083 4.480 0.000 0.000 0.324 360 M C -1.647 174.606 176.300 -0.080 0.000 1.148 360 M CA -0.127 55.131 55.300 -0.071 0.000 1.104 360 M CB 1.220 33.799 32.600 -0.035 0.000 1.483 360 M HN 0.475 nan 8.290 nan 0.000 0.467 361 L N 4.152 125.317 121.223 -0.096 0.000 2.528 361 L HA 0.507 4.847 4.340 0.000 0.000 0.267 361 L C -0.113 176.696 176.870 -0.101 0.000 0.961 361 L CA -0.847 53.920 54.840 -0.122 0.000 0.866 361 L CB 1.787 43.708 42.059 -0.231 0.000 1.248 361 L HN 1.013 nan 8.230 nan 0.000 0.404 362 A N 2.528 125.307 122.820 -0.069 0.000 2.203 362 A HA -0.152 4.168 4.320 0.000 0.000 0.279 362 A C 0.550 178.110 177.584 -0.040 0.000 1.396 362 A CA 1.248 53.254 52.037 -0.053 0.000 0.747 362 A CB -1.693 17.263 19.000 -0.073 0.000 1.151 362 A HN 0.963 nan 8.150 nan 0.000 0.345 363 T N -1.878 112.660 114.554 -0.027 0.000 0.546 363 T HA 0.332 4.682 4.350 0.000 0.000 0.773 363 T C 2.105 176.789 174.700 -0.027 0.000 0.992 363 T CA 2.229 64.317 62.100 -0.020 0.000 4.074 363 T CB -0.793 68.068 68.868 -0.011 0.000 2.301 363 T HN 3.072 nan 8.240 nan 0.000 0.397 364 G N 2.686 111.472 108.800 -0.023 0.000 2.682 364 G HA2 0.104 4.064 3.960 0.000 0.000 0.256 364 G HA3 0.104 4.064 3.960 0.000 0.000 0.256 364 G C 0.017 174.892 174.900 -0.042 0.000 1.333 364 G CA -0.056 45.029 45.100 -0.025 0.000 0.904 364 G HN 2.338 nan 8.290 nan 0.000 0.569 365 L N -2.869 118.329 121.223 -0.042 0.000 3.571 365 L HA -0.102 4.238 4.340 0.000 0.000 0.630 365 L C 0.543 177.361 176.870 -0.087 0.000 1.265 365 L CA 0.882 55.688 54.840 -0.058 0.000 0.998 365 L CB -1.072 40.945 42.059 -0.069 0.000 1.574 365 L HN 1.320 nan 8.230 nan 0.000 0.867 366 V N 3.799 123.652 119.914 -0.102 0.000 2.322 366 V HA 0.239 4.359 4.120 0.000 0.000 0.258 366 V C 0.750 176.660 176.094 -0.307 0.000 1.074 366 V CA -0.384 61.805 62.300 -0.185 0.000 0.909 366 V CB 1.186 32.897 31.823 -0.187 0.000 1.090 366 V HN 0.292 nan 8.190 nan 0.000 0.486 367 V N 6.271 126.068 119.914 -0.194 0.000 2.585 367 V HA 0.122 4.242 4.120 0.000 0.000 0.296 367 V C 0.478 176.470 176.094 -0.171 0.000 1.035 367 V CA 0.037 62.262 62.300 -0.124 0.000 1.084 367 V CB -0.024 31.798 31.823 -0.001 0.000 0.953 367 V HN 0.727 nan 8.190 nan 0.000 0.483 368 H N 3.870 122.958 119.070 0.030 0.000 2.651 368 H HA 0.371 4.927 4.556 0.000 0.000 0.353 368 H C 1.009 176.106 175.328 -0.384 0.000 1.178 368 H CA -0.788 55.258 56.048 -0.003 0.000 1.224 368 H CB 1.499 31.258 29.762 -0.005 0.000 1.702 368 H HN 0.486 nan 8.280 nan 0.000 0.550 369 R N 1.242 121.467 120.500 -0.459 0.000 2.154 369 R HA -0.165 4.175 4.340 0.000 0.000 0.248 369 R C 1.303 177.354 176.300 -0.415 0.000 1.155 369 R CA 1.671 57.231 56.100 -0.901 0.000 0.979 369 R CB -0.086 29.976 30.300 -0.397 0.000 0.869 369 R HN 0.645 nan 8.270 nan 0.000 0.452 370 N N 0.391 118.985 118.700 -0.177 0.000 2.666 370 N HA -0.123 4.617 4.740 0.000 0.000 0.194 370 N C 0.306 175.768 175.510 -0.079 0.000 1.220 370 N CA 1.121 54.112 53.050 -0.098 0.000 0.928 370 N CB -0.248 38.211 38.487 -0.047 0.000 0.997 370 N HN 0.482 nan 8.380 nan 0.000 0.447 371 C N -3.937 115.293 119.300 -0.116 0.000 3.647 371 C HA 0.685 5.145 4.460 0.000 0.000 0.349 371 C C 1.446 176.394 174.990 -0.071 0.000 2.699 371 C CA -0.665 58.323 59.018 -0.050 0.000 1.459 371 C CB -0.916 26.818 27.740 -0.010 0.000 2.643 371 C HN 0.223 nan 8.230 nan 0.000 0.467 372 A N 0.695 123.410 122.820 -0.176 0.000 1.969 372 A HA -0.109 4.211 4.320 0.000 0.000 0.218 372 A C 1.945 179.529 177.584 -0.001 0.000 1.169 372 A CA 2.233 54.183 52.037 -0.146 0.000 0.635 372 A CB -0.851 17.942 19.000 -0.345 0.000 0.810 372 A HN 0.884 nan 8.150 nan 0.000 0.445 373 H N -0.330 118.708 119.070 -0.053 0.000 2.353 373 H HA -0.123 4.433 4.556 0.000 0.000 0.300 373 H C 2.224 177.561 175.328 0.015 0.000 1.090 373 H CA 2.244 58.287 56.048 -0.008 0.000 1.327 373 H CB -0.066 29.685 29.762 -0.017 0.000 1.383 373 H HN 0.567 nan 8.280 nan 0.000 0.508 374 Q N -0.230 119.618 119.800 0.080 0.000 1.975 374 Q HA -0.206 4.134 4.340 0.000 0.000 0.205 374 Q C 2.597 178.607 176.000 0.017 0.000 0.990 374 Q CA 1.373 57.203 55.803 0.046 0.000 0.845 374 Q CB -0.391 28.375 28.738 0.045 0.000 0.913 374 Q HN 0.613 nan 8.270 nan 0.000 0.420 375 A N -0.036 122.802 122.820 0.030 0.000 1.927 375 A HA -0.171 4.149 4.320 0.000 0.000 0.220 375 A C 1.695 179.377 177.584 0.164 0.000 1.185 375 A CA 2.096 54.178 52.037 0.075 0.000 0.639 375 A CB -0.843 18.192 19.000 0.058 0.000 0.820 375 A HN 0.681 nan 8.150 nan 0.000 0.451 376 G N -3.078 105.759 108.800 0.061 0.000 2.154 376 G HA2 -0.022 3.938 3.960 0.000 0.000 0.186 376 G HA3 -0.022 3.938 3.960 0.000 0.000 0.186 376 G C 0.443 175.322 174.900 -0.036 0.000 1.000 376 G CA 0.517 45.627 45.100 0.016 0.000 0.664 376 G HN 1.803 nan 8.290 nan 0.000 0.513 377 V N -1.984 117.951 119.914 0.035 0.000 2.854 377 V HA 0.738 4.858 4.120 0.000 0.000 0.366 377 V C 1.558 177.733 176.094 0.136 0.000 1.322 377 V CA 0.938 63.282 62.300 0.075 0.000 1.243 377 V CB 0.059 31.940 31.823 0.097 0.000 1.337 377 V HN 0.703 nan 8.190 nan 0.000 0.585 378 G N 1.075 109.914 108.800 0.065 0.000 2.403 378 G HA2 0.004 3.964 3.960 0.000 0.000 0.216 378 G HA3 0.004 3.964 3.960 0.000 0.000 0.216 378 G C 1.436 176.415 174.900 0.132 0.000 1.154 378 G CA 1.030 46.194 45.100 0.107 0.000 0.784 378 G HN 0.882 nan 8.290 nan 0.000 0.538 379 A N 0.558 123.436 122.820 0.098 0.000 2.119 379 A HA 0.262 4.582 4.320 0.000 0.000 0.216 379 A C 2.177 179.823 177.584 0.103 0.000 1.152 379 A CA 1.243 53.334 52.037 0.090 0.000 0.708 379 A CB -0.306 18.729 19.000 0.058 0.000 0.805 379 A HN 0.712 nan 8.150 nan 0.000 0.460 380 I N -7.071 113.579 120.570 0.134 0.000 4.456 380 I HA 0.313 4.483 4.170 0.000 0.000 0.329 380 I C 1.873 178.087 176.117 0.161 0.000 1.313 380 I CA -0.178 61.201 61.300 0.132 0.000 1.205 380 I CB -0.176 37.901 38.000 0.129 0.000 1.179 380 I HN 0.016 nan 8.210 nan 0.000 0.419 381 F N 3.538 123.528 119.950 0.067 0.000 2.050 381 F HA -0.390 4.137 4.527 0.000 0.000 0.294 381 F C 2.183 178.019 175.800 0.060 0.000 1.113 381 F CA 2.691 60.727 58.000 0.060 0.000 1.225 381 F CB -0.292 38.734 39.000 0.043 0.000 0.953 381 F HN 0.143 nan 8.300 nan 0.000 0.501 382 D N -0.359 120.200 120.400 0.265 0.000 2.103 382 D HA -0.221 4.419 4.640 0.000 0.000 0.190 382 D C 2.473 178.785 176.300 0.020 0.000 0.997 382 D CA 1.676 55.763 54.000 0.145 0.000 0.833 382 D CB -0.609 40.286 40.800 0.158 0.000 0.961 382 D HN 0.310 nan 8.370 nan 0.000 0.447 383 R N 0.481 121.001 120.500 0.033 0.000 2.105 383 R HA -0.110 4.230 4.340 0.000 0.000 0.239 383 R C 2.428 178.716 176.300 -0.021 0.000 1.135 383 R CA 0.621 56.727 56.100 0.010 0.000 0.967 383 R CB -0.291 30.023 30.300 0.023 0.000 0.861 383 R HN 0.036 nan 8.270 nan 0.000 0.442 384 V N 1.415 121.309 119.914 -0.034 0.000 2.255 384 V HA -0.299 3.821 4.120 0.000 0.000 0.247 384 V C 2.323 178.364 176.094 -0.088 0.000 1.051 384 V CA 1.874 64.149 62.300 -0.041 0.000 1.018 384 V CB -0.385 31.443 31.823 0.008 0.000 0.641 384 V HN 0.351 nan 8.190 nan 0.000 0.445 385 L N 0.249 121.367 121.223 -0.174 0.000 2.046 385 L HA -0.181 4.159 4.340 0.000 0.000 0.208 385 L C 2.687 179.515 176.870 -0.070 0.000 1.077 385 L CA 2.222 56.973 54.840 -0.149 0.000 0.747 385 L CB -1.068 40.872 42.059 -0.199 0.000 0.896 385 L HN 0.620 nan 8.230 nan 0.000 0.432 386 T N -4.376 110.150 114.554 -0.047 0.000 2.976 386 T HA -0.005 4.345 4.350 0.000 0.000 0.257 386 T C 1.635 176.323 174.700 -0.021 0.000 1.051 386 T CA 0.344 62.430 62.100 -0.023 0.000 1.141 386 T CB 0.024 68.888 68.868 -0.007 0.000 0.881 386 T HN 0.139 nan 8.240 nan 0.000 0.461 387 E N 0.754 120.941 120.200 -0.022 0.000 2.400 387 E HA 0.332 4.682 4.350 0.000 0.000 0.195 387 E C 1.839 178.423 176.600 -0.026 0.000 1.012 387 E CA 0.316 56.703 56.400 -0.020 0.000 0.875 387 E CB 0.252 29.942 29.700 -0.016 0.000 0.859 387 E HN 0.523 nan 8.360 nan 0.000 0.498 388 L N -1.058 120.147 121.223 -0.031 0.000 2.738 388 L HA 0.104 4.444 4.340 0.000 0.000 0.175 388 L C 2.169 179.022 176.870 -0.028 0.000 1.125 388 L CA 0.136 54.957 54.840 -0.032 0.000 0.857 388 L CB -0.429 41.605 42.059 -0.042 0.000 1.300 388 L HN -0.162 nan 8.230 nan 0.000 0.499 389 V N 1.102 120.994 119.914 -0.036 0.000 2.252 389 V HA -0.341 3.780 4.120 0.000 0.000 0.249 389 V C 2.774 178.845 176.094 -0.039 0.000 1.056 389 V CA 2.322 64.597 62.300 -0.040 0.000 1.022 389 V CB -1.061 30.729 31.823 -0.055 0.000 0.641 389 V HN 0.503 nan 8.190 nan 0.000 0.445 390 A N -0.276 122.523 122.820 -0.035 0.000 1.865 390 A HA -0.218 4.102 4.320 0.000 0.000 0.217 390 A C 2.255 179.824 177.584 -0.025 0.000 1.191 390 A CA 1.878 53.898 52.037 -0.027 0.000 0.623 390 A CB -0.509 18.478 19.000 -0.021 0.000 0.826 390 A HN 0.438 nan 8.150 nan 0.000 0.444 391 K N -0.689 119.698 120.400 -0.023 0.000 2.152 391 K HA -0.077 4.243 4.320 0.000 0.000 0.206 391 K C 1.972 178.561 176.600 -0.018 0.000 1.048 391 K CA 1.428 57.703 56.287 -0.020 0.000 0.933 391 K CB -0.482 32.006 32.500 -0.020 0.000 0.721 391 K HN 0.612 nan 8.250 nan 0.000 0.447 392 M N -0.204 119.387 119.600 -0.015 0.000 2.099 392 M HA -0.138 4.342 4.480 0.000 0.000 0.262 392 M C 2.434 178.723 176.300 -0.019 0.000 1.067 392 M CA 1.450 56.750 55.300 -0.000 0.000 1.124 392 M CB -0.179 32.428 32.600 0.011 0.000 1.353 392 M HN 0.036 nan 8.290 nan 0.000 0.410 393 R N 0.544 121.021 120.500 -0.038 0.000 2.066 393 R HA -0.147 4.193 4.340 0.000 0.000 0.232 393 R C 1.860 178.141 176.300 -0.032 0.000 1.131 393 R CA 1.742 57.815 56.100 -0.044 0.000 0.955 393 R CB -0.107 30.166 30.300 -0.044 0.000 0.851 393 R HN 0.384 nan 8.270 nan 0.000 0.432 394 E N 0.375 120.558 120.200 -0.028 0.000 2.097 394 E HA -0.256 4.094 4.350 0.000 0.000 0.196 394 E C 1.848 178.428 176.600 -0.034 0.000 1.000 394 E CA 1.961 58.346 56.400 -0.026 0.000 0.804 394 E CB -0.181 29.505 29.700 -0.023 0.000 0.740 394 E HN 0.564 nan 8.360 nan 0.000 0.454 395 M N -0.891 118.686 119.600 -0.039 0.000 2.428 395 M HA 0.227 4.707 4.480 0.000 0.000 0.239 395 M C -0.236 176.015 176.300 -0.081 0.000 1.121 395 M CA 0.325 55.587 55.300 -0.063 0.000 1.019 395 M CB 0.239 32.803 32.600 -0.059 0.000 1.485 395 M HN -0.258 nan 8.290 nan 0.000 0.484 396 K N 2.383 122.755 120.400 -0.046 0.000 3.244 396 K HA -0.127 4.193 4.320 0.000 0.000 0.270 396 K C -0.262 176.336 176.600 -0.003 0.000 1.016 396 K CA 0.553 56.823 56.287 -0.027 0.000 0.754 396 K CB -1.548 30.929 32.500 -0.038 0.000 1.326 396 K HN 0.690 nan 8.250 nan 0.000 0.465 397 M N 2.608 122.234 119.600 0.043 0.000 2.307 397 M HA 0.004 4.484 4.480 0.000 0.000 0.346 397 M C 0.448 176.895 176.300 0.244 0.000 1.552 397 M CA 0.224 55.590 55.300 0.110 0.000 1.116 397 M CB 0.236 32.909 32.600 0.123 0.000 1.889 397 M HN 0.268 nan 8.290 nan 0.000 0.460 398 D N 4.538 125.077 120.400 0.232 0.000 2.411 398 D HA 0.172 4.812 4.640 0.000 0.000 0.251 398 D C 0.411 176.763 176.300 0.085 0.000 1.201 398 D CA -0.372 53.781 54.000 0.255 0.000 0.996 398 D CB 0.682 41.658 40.800 0.293 0.000 1.101 398 D HN 0.586 nan 8.370 nan 0.000 0.504 399 K N -0.870 119.560 120.400 0.050 0.000 2.103 399 K HA -0.127 4.193 4.320 0.000 0.000 0.207 399 K C 1.963 178.478 176.600 -0.142 0.000 1.048 399 K CA 1.685 57.904 56.287 -0.114 0.000 0.930 399 K CB -0.363 32.133 32.500 -0.007 0.000 0.716 399 K HN 0.446 nan 8.250 nan 0.000 0.444 400 T N 1.369 115.850 114.554 -0.122 0.000 2.708 400 T HA -0.140 4.210 4.350 0.000 0.000 0.266 400 T C 1.603 176.144 174.700 -0.265 0.000 1.037 400 T CA 1.416 63.355 62.100 -0.269 0.000 1.146 400 T CB -0.172 68.329 68.868 -0.612 0.000 0.865 400 T HN 0.335 nan 8.240 nan 0.000 0.435 401 E N 0.677 120.766 120.200 -0.184 0.000 2.058 401 E HA -0.121 4.230 4.350 0.000 0.000 0.194 401 E C 2.193 178.747 176.600 -0.076 0.000 0.997 401 E CA 0.879 57.245 56.400 -0.057 0.000 0.801 401 E CB -0.329 29.425 29.700 0.089 0.000 0.746 401 E HN 0.211 nan 8.360 nan 0.000 0.450 402 L N 1.041 122.160 121.223 -0.173 0.000 1.971 402 L HA -0.147 4.193 4.340 0.000 0.000 0.215 402 L C 2.366 179.133 176.870 -0.172 0.000 1.072 402 L CA 2.427 57.114 54.840 -0.255 0.000 0.758 402 L CB -1.025 40.697 42.059 -0.562 0.000 0.889 402 L HN 0.157 nan 8.230 nan 0.000 0.433 403 G N -1.404 107.312 108.800 -0.140 0.000 2.505 403 G HA2 -0.335 3.625 3.960 0.000 0.000 0.220 403 G HA3 -0.335 3.625 3.960 0.000 0.000 0.220 403 G C 1.637 176.588 174.900 0.085 0.000 1.145 403 G CA 1.169 46.273 45.100 0.007 0.000 0.761 403 G HN 0.568 nan 8.290 nan 0.000 0.571 404 C N 0.033 119.349 119.300 0.027 0.000 2.436 404 C HA 0.032 4.492 4.460 0.000 0.000 0.277 404 C C 2.971 178.026 174.990 0.109 0.000 1.241 404 C CA 0.852 59.916 59.018 0.078 0.000 1.721 404 C CB -1.091 26.688 27.740 0.064 0.000 2.043 404 C HN 0.468 nan 8.230 nan 0.000 0.472 405 L N -0.060 121.201 121.223 0.064 0.000 2.046 405 L HA -0.158 4.182 4.340 0.000 0.000 0.208 405 L C 2.853 179.747 176.870 0.041 0.000 1.077 405 L CA 1.476 56.352 54.840 0.060 0.000 0.747 405 L CB -0.725 41.340 42.059 0.010 0.000 0.896 405 L HN 0.310 nan 8.230 nan 0.000 0.432 406 R N -0.446 120.048 120.500 -0.010 0.000 2.127 406 R HA -0.151 4.189 4.340 0.000 0.000 0.238 406 R C 2.447 178.849 176.300 0.170 0.000 1.134 406 R CA 1.674 57.745 56.100 -0.050 0.000 0.975 406 R CB -0.174 29.939 30.300 -0.311 0.000 0.865 406 R HN 0.303 nan 8.270 nan 0.000 0.447 407 S N 0.434 116.281 115.700 0.244 0.000 2.406 407 S HA 0.004 4.474 4.470 0.000 0.000 0.228 407 S C 1.837 176.525 174.600 0.146 0.000 1.020 407 S CA 0.664 58.973 58.200 0.181 0.000 0.965 407 S CB 0.009 63.332 63.200 0.206 0.000 0.798 407 S HN 0.256 nan 8.310 nan 0.000 0.488 408 I N 1.252 121.911 120.570 0.150 0.000 2.361 408 I HA -0.122 4.048 4.170 0.000 0.000 0.251 408 I C 2.020 178.202 176.117 0.108 0.000 1.133 408 I CA 0.873 62.251 61.300 0.128 0.000 1.413 408 I CB -0.427 37.672 38.000 0.166 0.000 1.073 408 I HN 0.171 nan 8.210 nan 0.000 0.424 409 V N 0.729 120.689 119.914 0.077 0.000 2.323 409 V HA -0.246 3.875 4.120 0.000 0.000 0.244 409 V C 2.374 178.489 176.094 0.035 0.000 1.041 409 V CA 1.466 63.794 62.300 0.047 0.000 1.025 409 V CB -0.480 31.346 31.823 0.005 0.000 0.656 409 V HN 0.346 nan 8.190 nan 0.000 0.451 410 L N -0.725 120.494 121.223 -0.006 0.000 2.046 410 L HA -0.028 4.312 4.340 0.000 0.000 0.208 410 L C 1.170 177.949 176.870 -0.152 0.000 1.077 410 L CA 1.824 56.583 54.840 -0.134 0.000 0.747 410 L CB -0.345 41.495 42.059 -0.365 0.000 0.896 410 L HN 0.240 nan 8.230 nan 0.000 0.432 411 F N 0.905 120.904 119.950 0.083 0.000 2.606 411 F HA 0.271 4.798 4.527 0.000 0.000 0.347 411 F C 0.357 176.176 175.800 0.033 0.000 1.207 411 F CA -0.911 57.125 58.000 0.061 0.000 1.306 411 F CB -1.141 37.870 39.000 0.018 0.000 1.657 411 F HN 0.146 nan 8.300 nan 0.000 0.606 412 N N 3.355 122.166 118.700 0.185 0.000 2.485 412 N HA 0.262 5.002 4.740 0.000 0.000 0.243 412 N C -1.719 173.859 175.510 0.113 0.000 0.987 412 N CA -2.349 50.777 53.050 0.126 0.000 0.940 412 N CB 1.458 40.002 38.487 0.095 0.000 1.122 412 N HN -0.028 nan 8.380 nan 0.000 0.509 413 P HA -0.067 nan 4.420 nan 0.000 0.223 413 P C -0.119 177.215 177.300 0.057 0.000 1.151 413 P CA 1.018 64.159 63.100 0.069 0.000 0.787 413 P CB 0.428 32.160 31.700 0.052 0.000 0.788 414 E N 0.034 120.268 120.200 0.057 0.000 2.463 414 E HA 0.190 4.540 4.350 0.000 0.000 0.191 414 E C 0.917 177.545 176.600 0.047 0.000 1.083 414 E CA -0.231 56.197 56.400 0.047 0.000 0.872 414 E CB -0.430 29.296 29.700 0.044 0.000 0.966 414 E HN 0.191 nan 8.360 nan 0.000 0.491 415 A N 1.879 124.733 122.820 0.058 0.000 2.498 415 A HA 0.077 4.397 4.320 0.000 0.000 0.239 415 A C 0.014 177.626 177.584 0.046 0.000 1.068 415 A CA -0.352 51.721 52.037 0.059 0.000 0.766 415 A CB 0.124 19.169 19.000 0.077 0.000 1.003 415 A HN -0.076 nan 8.150 nan 0.000 0.497 416 K N 1.710 122.135 120.400 0.042 0.000 2.419 416 K HA 0.424 4.744 4.320 0.000 0.000 0.282 416 K C 1.151 177.768 176.600 0.029 0.000 1.056 416 K CA 0.814 57.120 56.287 0.032 0.000 1.035 416 K CB -0.316 32.201 32.500 0.029 0.000 0.921 416 K HN 1.591 nan 8.250 nan 0.000 0.472 417 G N 1.552 110.366 108.800 0.023 0.000 2.184 417 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 417 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 417 G C -0.066 174.845 174.900 0.019 0.000 0.975 417 G CA 0.120 45.231 45.100 0.018 0.000 0.642 417 G HN 0.558 nan 8.290 nan 0.000 0.536 418 L N 0.768 122.007 121.223 0.026 0.000 2.559 418 L HA 0.394 4.734 4.340 0.000 0.000 0.282 418 L C 1.580 178.459 176.870 0.015 0.000 1.232 418 L CA 1.609 56.466 54.840 0.027 0.000 0.885 418 L CB 0.549 42.633 42.059 0.042 0.000 1.131 418 L HN 0.244 nan 8.230 nan 0.000 0.498 419 K N 1.708 122.111 120.400 0.006 0.000 2.078 419 K HA 0.074 4.394 4.320 0.000 0.000 0.203 419 K C 0.693 177.290 176.600 -0.005 0.000 1.043 419 K CA 0.924 57.209 56.287 -0.002 0.000 0.960 419 K CB 0.188 32.682 32.500 -0.010 0.000 0.761 419 K HN 0.810 nan 8.250 nan 0.000 0.448 420 S N 2.144 117.838 115.700 -0.010 0.000 3.811 420 S HA -0.011 4.459 4.470 0.000 0.000 0.205 420 S C 1.024 175.620 174.600 -0.006 0.000 1.445 420 S CA 0.201 58.391 58.200 -0.016 0.000 1.097 420 S CB -0.006 63.175 63.200 -0.031 0.000 1.350 420 S HN 0.468 nan 8.310 nan 0.000 0.471 421 T N -0.393 114.162 114.554 0.002 0.000 2.684 421 T HA -0.267 4.083 4.350 0.000 0.000 0.267 421 T C 1.793 176.491 174.700 -0.002 0.000 1.036 421 T CA 1.373 63.479 62.100 0.010 0.000 1.148 421 T CB -0.386 68.490 68.868 0.014 0.000 0.863 421 T HN 0.381 nan 8.240 nan 0.000 0.436 422 Q N 1.090 120.882 119.800 -0.014 0.000 2.096 422 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 422 Q C 2.450 178.422 176.000 -0.047 0.000 0.982 422 Q CA 1.990 57.778 55.803 -0.025 0.000 0.850 422 Q CB -0.721 28.002 28.738 -0.026 0.000 0.901 422 Q HN 0.631 nan 8.270 nan 0.000 0.422 423 Q N -0.317 119.449 119.800 -0.056 0.000 1.975 423 Q HA -0.097 4.243 4.340 0.000 0.000 0.205 423 Q C 2.068 177.999 176.000 -0.115 0.000 0.990 423 Q CA 2.267 58.015 55.803 -0.092 0.000 0.845 423 Q CB -0.905 27.781 28.738 -0.087 0.000 0.913 423 Q HN 0.289 nan 8.270 nan 0.000 0.420 424 V N 1.296 121.172 119.914 -0.063 0.000 2.370 424 V HA -0.295 3.825 4.120 0.000 0.000 0.252 424 V C 2.413 178.470 176.094 -0.062 0.000 1.068 424 V CA 2.293 64.579 62.300 -0.023 0.000 1.061 424 V CB -0.796 31.090 31.823 0.104 0.000 0.656 424 V HN 0.492 nan 8.190 nan 0.000 0.455 425 E N 0.868 121.039 120.200 -0.047 0.000 2.047 425 E HA -0.182 4.168 4.350 0.000 0.000 0.191 425 E C 1.965 178.501 176.600 -0.105 0.000 0.987 425 E CA 1.627 57.998 56.400 -0.049 0.000 0.799 425 E CB -0.406 29.283 29.700 -0.017 0.000 0.752 425 E HN 0.607 nan 8.360 nan 0.000 0.449 426 N N 0.288 118.916 118.700 -0.120 0.000 2.149 426 N HA -0.144 4.596 4.740 0.000 0.000 0.188 426 N C 1.906 177.291 175.510 -0.207 0.000 1.019 426 N CA 1.170 54.138 53.050 -0.137 0.000 0.857 426 N CB -0.279 38.127 38.487 -0.135 0.000 0.997 426 N HN 0.262 nan 8.380 nan 0.000 0.426 427 L N 0.662 121.693 121.223 -0.320 0.000 2.056 427 L HA -0.067 4.273 4.340 0.000 0.000 0.207 427 L C 2.666 179.292 176.870 -0.407 0.000 1.078 427 L CA 0.920 55.450 54.840 -0.517 0.000 0.749 427 L CB -0.316 41.090 42.059 -1.089 0.000 0.901 427 L HN 0.138 nan 8.230 nan 0.000 0.433 428 R N 0.574 120.897 120.500 -0.294 0.000 2.091 428 R HA -0.186 4.154 4.340 0.000 0.000 0.238 428 R C 2.017 178.028 176.300 -0.481 0.000 1.136 428 R CA 1.656 57.604 56.100 -0.255 0.000 0.959 428 R CB -0.114 30.061 30.300 -0.207 0.000 0.856 428 R HN 0.467 nan 8.270 nan 0.000 0.437 429 E N 0.051 120.051 120.200 -0.334 0.000 2.204 429 E HA -0.154 4.196 4.350 0.000 0.000 0.194 429 E C 1.887 178.449 176.600 -0.062 0.000 0.989 429 E CA 0.679 56.965 56.400 -0.190 0.000 0.824 429 E CB 0.122 29.805 29.700 -0.029 0.000 0.756 429 E HN 0.234 nan 8.360 nan 0.000 0.477 430 K N 0.743 121.087 120.400 -0.093 0.000 2.001 430 K HA -0.084 4.236 4.320 0.000 0.000 0.208 430 K C 2.329 178.940 176.600 0.018 0.000 1.048 430 K CA 0.734 57.004 56.287 -0.030 0.000 0.932 430 K CB -0.824 31.645 32.500 -0.052 0.000 0.715 430 K HN 0.044 nan 8.250 nan 0.000 0.437 431 V N 1.310 121.221 119.914 -0.005 0.000 2.370 431 V HA -0.276 3.844 4.120 0.000 0.000 0.252 431 V C 2.325 178.540 176.094 0.201 0.000 1.068 431 V CA 1.719 64.064 62.300 0.074 0.000 1.061 431 V CB -0.734 31.135 31.823 0.076 0.000 0.656 431 V HN 0.137 nan 8.190 nan 0.000 0.455 432 Y N 0.533 120.921 120.300 0.148 0.000 2.181 432 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 432 Y C 2.530 178.490 175.900 0.101 0.000 1.146 432 Y CA 0.862 59.099 58.100 0.227 0.000 1.164 432 Y CB -1.378 37.214 38.460 0.221 0.000 0.982 432 Y HN 0.227 nan 8.280 nan 0.000 0.515 433 A N 0.211 123.156 122.820 0.208 0.000 1.855 433 A HA -0.146 4.174 4.320 0.000 0.000 0.215 433 A C 2.392 179.986 177.584 0.017 0.000 1.191 433 A CA 1.675 53.751 52.037 0.065 0.000 0.613 433 A CB -1.115 17.919 19.000 0.057 0.000 0.829 433 A HN 0.381 nan 8.150 nan 0.000 0.442 434 I N -0.768 119.836 120.570 0.057 0.000 2.118 434 I HA -0.275 3.895 4.170 0.000 0.000 0.241 434 I C 2.480 178.642 176.117 0.076 0.000 1.070 434 I CA 1.629 62.963 61.300 0.058 0.000 1.327 434 I CB -0.356 37.681 38.000 0.062 0.000 1.034 434 I HN 0.411 nan 8.210 nan 0.000 0.405 435 L N 0.791 122.077 121.223 0.106 0.000 2.079 435 L HA -0.230 4.110 4.340 0.000 0.000 0.210 435 L C 2.489 179.348 176.870 -0.017 0.000 1.081 435 L CA 1.918 56.852 54.840 0.156 0.000 0.752 435 L CB -0.819 41.434 42.059 0.324 0.000 0.896 435 L HN 0.248 nan 8.230 nan 0.000 0.433 436 E N 0.193 120.133 120.200 -0.434 0.000 2.031 436 E HA -0.300 4.050 4.350 0.000 0.000 0.193 436 E C 2.068 178.474 176.600 -0.323 0.000 0.994 436 E CA 1.651 57.497 56.400 -0.924 0.000 0.800 436 E CB -0.083 28.981 29.700 -1.059 0.000 0.752 436 E HN 0.765 nan 8.360 nan 0.000 0.447 437 E N -0.327 119.777 120.200 -0.160 0.000 2.110 437 E HA -0.230 4.120 4.350 0.000 0.000 0.193 437 E C 2.238 178.830 176.600 -0.013 0.000 0.988 437 E CA 1.436 57.795 56.400 -0.069 0.000 0.804 437 E CB -0.970 28.711 29.700 -0.031 0.000 0.745 437 E HN 0.402 nan 8.360 nan 0.000 0.458 438 Y N 0.400 120.666 120.300 -0.058 0.000 2.181 438 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 438 Y C 2.091 177.987 175.900 -0.006 0.000 1.146 438 Y CA 1.853 59.940 58.100 -0.023 0.000 1.164 438 Y CB -0.549 37.920 38.460 0.016 0.000 0.982 438 Y HN 0.242 nan 8.280 nan 0.000 0.515 439 C N 0.311 119.652 119.300 0.068 0.000 2.453 439 C HA -0.103 4.357 4.460 0.000 0.000 0.277 439 C C 2.757 177.726 174.990 -0.036 0.000 1.262 439 C CA 1.268 60.339 59.018 0.089 0.000 1.718 439 C CB -1.254 26.633 27.740 0.244 0.000 2.031 439 C HN 0.554 nan 8.230 nan 0.000 0.480 440 R N 0.401 120.871 120.500 -0.050 0.000 2.096 440 R HA -0.186 4.154 4.340 0.000 0.000 0.240 440 R C 2.398 178.633 176.300 -0.109 0.000 1.139 440 R CA 1.619 57.684 56.100 -0.058 0.000 0.952 440 R CB -0.193 30.067 30.300 -0.066 0.000 0.854 440 R HN 0.537 nan 8.270 nan 0.000 0.436 441 Q N -0.774 118.923 119.800 -0.172 0.000 2.049 441 Q HA -0.075 4.265 4.340 0.000 0.000 0.198 441 Q C 2.106 177.920 176.000 -0.311 0.000 0.971 441 Q CA 2.043 57.723 55.803 -0.206 0.000 0.833 441 Q CB -0.337 28.283 28.738 -0.197 0.000 0.896 441 Q HN 0.369 nan 8.270 nan 0.000 0.434 442 T N -0.037 114.188 114.554 -0.548 0.000 2.770 442 T HA -0.092 4.258 4.350 0.000 0.000 0.263 442 T C 0.106 174.338 174.700 -0.780 0.000 1.039 442 T CA 1.078 62.695 62.100 -0.806 0.000 1.142 442 T CB -0.139 67.898 68.868 -1.384 0.000 0.868 442 T HN 0.161 nan 8.240 nan 0.000 0.435 443 Y N 0.684 120.889 120.300 -0.158 0.000 2.837 443 Y HA 0.373 4.923 4.550 0.000 0.000 0.356 443 Y C -2.205 173.664 175.900 -0.052 0.000 1.035 443 Y CA -3.008 55.050 58.100 -0.071 0.000 1.165 443 Y CB 0.975 39.417 38.460 -0.031 0.000 1.147 443 Y HN 0.119 nan 8.280 nan 0.000 0.628 444 P HA -0.078 nan 4.420 nan 0.000 0.219 444 P C 0.467 177.792 177.300 0.041 0.000 1.150 444 P CA 1.360 64.470 63.100 0.016 0.000 0.814 444 P CB 0.469 32.158 31.700 -0.018 0.000 0.787 445 D N -0.645 119.789 120.400 0.058 0.000 2.352 445 D HA 0.030 4.671 4.640 0.000 0.000 0.236 445 D C 0.260 176.593 176.300 0.055 0.000 1.148 445 D CA 0.515 54.544 54.000 0.048 0.000 0.844 445 D CB -0.219 40.606 40.800 0.042 0.000 0.933 445 D HN 0.336 nan 8.370 nan 0.000 0.507 446 Q N 0.065 119.909 119.800 0.073 0.000 2.798 446 Q HA 0.134 4.475 4.340 0.000 0.000 0.250 446 Q C 0.935 176.975 176.000 0.067 0.000 1.006 446 Q CA -0.220 55.619 55.803 0.061 0.000 0.759 446 Q CB 1.447 30.221 28.738 0.059 0.000 1.201 446 Q HN 0.015 nan 8.270 nan 0.000 0.486 447 S N -0.152 115.579 115.700 0.051 0.000 2.442 447 S HA -0.110 4.360 4.470 0.000 0.000 0.236 447 S C 1.451 176.093 174.600 0.070 0.000 1.007 447 S CA 1.252 59.486 58.200 0.056 0.000 0.965 447 S CB 0.069 63.292 63.200 0.039 0.000 0.773 447 S HN 0.627 nan 8.310 nan 0.000 0.504 448 G N 0.658 109.492 108.800 0.057 0.000 3.126 448 G HA2 0.163 4.123 3.960 0.000 0.000 0.224 448 G HA3 0.163 4.123 3.960 0.000 0.000 0.224 448 G C 1.193 176.132 174.900 0.065 0.000 1.142 448 G CA -0.003 45.130 45.100 0.054 0.000 0.759 448 G HN 0.507 nan 8.290 nan 0.000 0.550 449 R N -0.203 120.347 120.500 0.083 0.000 2.112 449 R HA -0.195 4.145 4.340 0.000 0.000 0.242 449 R C 2.063 178.458 176.300 0.157 0.000 1.137 449 R CA 1.807 57.959 56.100 0.088 0.000 0.944 449 R CB -0.531 29.822 30.300 0.088 0.000 0.857 449 R HN 0.251 nan 8.270 nan 0.000 0.435 450 F N 1.064 121.043 119.950 0.048 0.000 2.043 450 F HA -0.226 4.301 4.527 0.000 0.000 0.297 450 F C 2.156 177.967 175.800 0.019 0.000 1.118 450 F CA 1.823 59.854 58.000 0.051 0.000 1.202 450 F CB -1.040 37.989 39.000 0.048 0.000 0.965 450 F HN 0.179 nan 8.300 nan 0.000 0.482 451 A N -0.142 122.591 122.820 -0.146 0.000 1.972 451 A HA -0.218 4.103 4.320 0.000 0.000 0.219 451 A C 2.313 179.800 177.584 -0.162 0.000 1.169 451 A CA 1.743 53.616 52.037 -0.273 0.000 0.635 451 A CB -0.877 18.037 19.000 -0.143 0.000 0.810 451 A HN 0.529 nan 8.150 nan 0.000 0.446 452 K N -0.183 120.176 120.400 -0.068 0.000 2.032 452 K HA -0.105 4.215 4.320 0.000 0.000 0.209 452 K C 1.818 178.386 176.600 -0.054 0.000 1.048 452 K CA 1.581 57.839 56.287 -0.048 0.000 0.927 452 K CB -0.333 32.154 32.500 -0.021 0.000 0.712 452 K HN 0.455 nan 8.250 nan 0.000 0.441 453 L N 0.811 122.012 121.223 -0.037 0.000 2.056 453 L HA -0.156 4.184 4.340 0.000 0.000 0.207 453 L C 2.419 179.250 176.870 -0.065 0.000 1.078 453 L CA 0.913 55.743 54.840 -0.017 0.000 0.749 453 L CB -0.289 41.806 42.059 0.059 0.000 0.901 453 L HN 0.254 nan 8.230 nan 0.000 0.433 454 L N -0.472 120.651 121.223 -0.166 0.000 2.191 454 L HA -0.199 4.141 4.340 0.000 0.000 0.212 454 L C 2.014 178.804 176.870 -0.132 0.000 1.103 454 L CA 0.950 55.668 54.840 -0.203 0.000 0.769 454 L CB -0.201 41.591 42.059 -0.445 0.000 0.908 454 L HN 0.317 nan 8.230 nan 0.000 0.438 455 L N -0.543 120.609 121.223 -0.118 0.000 2.645 455 L HA 0.001 4.341 4.340 0.000 0.000 0.235 455 L C 1.868 178.705 176.870 -0.054 0.000 1.150 455 L CA 0.027 54.817 54.840 -0.082 0.000 0.911 455 L CB -0.269 41.743 42.059 -0.078 0.000 1.077 455 L HN 0.187 nan 8.230 nan 0.000 0.438 456 R N -0.509 119.962 120.500 -0.048 0.000 2.362 456 R HA 0.179 4.519 4.340 0.000 0.000 0.227 456 R C 1.818 178.097 176.300 -0.036 0.000 0.905 456 R CA 0.106 56.184 56.100 -0.038 0.000 1.067 456 R CB 0.379 30.659 30.300 -0.033 0.000 1.078 456 R HN 0.398 nan 8.270 nan 0.000 0.516 457 L N 0.739 121.941 121.223 -0.034 0.000 2.072 457 L HA -0.063 4.277 4.340 0.000 0.000 0.205 457 L C -0.713 176.145 176.870 -0.020 0.000 1.079 457 L CA 1.409 56.235 54.840 -0.022 0.000 0.752 457 L CB -1.140 40.916 42.059 -0.005 0.000 0.906 457 L HN 0.031 nan 8.230 nan 0.000 0.436 458 P HA -0.116 nan 4.420 nan 0.000 0.214 458 P C 1.586 178.874 177.300 -0.020 0.000 1.162 458 P CA 1.615 64.705 63.100 -0.018 0.000 0.874 458 P CB -0.019 31.669 31.700 -0.021 0.000 0.784 459 A N -0.285 122.521 122.820 -0.024 0.000 1.940 459 A HA -0.250 4.070 4.320 0.000 0.000 0.221 459 A C 2.178 179.745 177.584 -0.027 0.000 1.190 459 A CA 2.124 54.146 52.037 -0.023 0.000 0.647 459 A CB -1.817 17.168 19.000 -0.026 0.000 0.821 459 A HN 0.212 nan 8.150 nan 0.000 0.457 460 L N -0.696 120.506 121.223 -0.036 0.000 2.093 460 L HA -0.076 4.264 4.340 0.000 0.000 0.208 460 L C 2.354 179.200 176.870 -0.040 0.000 1.085 460 L CA 2.468 57.279 54.840 -0.049 0.000 0.755 460 L CB -0.543 41.478 42.059 -0.062 0.000 0.904 460 L HN 0.405 nan 8.230 nan 0.000 0.435 461 R N -0.223 120.260 120.500 -0.028 0.000 2.070 461 R HA -0.111 4.229 4.340 0.000 0.000 0.232 461 R C 2.303 178.592 176.300 -0.018 0.000 1.138 461 R CA 2.161 58.249 56.100 -0.020 0.000 0.936 461 R CB -1.184 29.110 30.300 -0.011 0.000 0.839 461 R HN 0.429 nan 8.270 nan 0.000 0.429 462 S N 0.307 115.999 115.700 -0.015 0.000 2.372 462 S HA -0.139 4.331 4.470 0.000 0.000 0.227 462 S C 1.884 176.480 174.600 -0.008 0.000 1.044 462 S CA 1.692 59.886 58.200 -0.010 0.000 1.050 462 S CB -0.374 62.822 63.200 -0.007 0.000 0.901 462 S HN 0.364 nan 8.310 nan 0.000 0.447 463 I N 0.986 121.549 120.570 -0.010 0.000 2.394 463 I HA -0.116 4.054 4.170 0.000 0.000 0.251 463 I C 2.587 178.700 176.117 -0.007 0.000 1.136 463 I CA 1.006 62.304 61.300 -0.003 0.000 1.425 463 I CB -0.847 37.149 38.000 -0.006 0.000 1.079 463 I HN 0.358 nan 8.210 nan 0.000 0.425 464 G N 1.441 110.228 108.800 -0.021 0.000 2.402 464 G HA2 -0.161 3.800 3.960 0.000 0.000 0.216 464 G HA3 -0.161 3.800 3.960 0.000 0.000 0.216 464 G C 1.524 176.405 174.900 -0.032 0.000 1.162 464 G CA 0.184 45.266 45.100 -0.030 0.000 0.777 464 G HN 0.143 nan 8.290 nan 0.000 0.539 465 L N 0.593 121.802 121.223 -0.024 0.000 2.353 465 L HA 0.014 4.354 4.340 0.000 0.000 0.220 465 L C 2.417 179.278 176.870 -0.015 0.000 1.133 465 L CA 1.254 56.081 54.840 -0.022 0.000 0.798 465 L CB -0.843 41.208 42.059 -0.013 0.000 0.922 465 L HN 0.325 nan 8.230 nan 0.000 0.445 466 K N -0.997 119.400 120.400 -0.005 0.000 2.486 466 K HA 0.021 4.341 4.320 0.000 0.000 0.194 466 K C 0.557 177.160 176.600 0.004 0.000 1.033 466 K CA -0.011 56.280 56.287 0.007 0.000 1.004 466 K CB 0.004 32.516 32.500 0.021 0.000 0.798 466 K HN 0.257 nan 8.250 nan 0.000 0.495 467 C N 2.099 121.390 119.300 -0.014 0.000 2.322 467 C HA 0.231 4.691 4.460 0.000 0.000 0.343 467 C C 1.242 176.209 174.990 -0.038 0.000 1.190 467 C CA -0.720 58.282 59.018 -0.027 0.000 1.704 467 C CB -0.862 26.846 27.740 -0.053 0.000 2.293 467 C HN 0.387 nan 8.230 nan 0.000 0.523 468 L N 3.771 124.989 121.223 -0.008 0.000 2.777 468 L HA 0.154 4.494 4.340 0.000 0.000 0.244 468 L C 0.744 177.626 176.870 0.021 0.000 1.235 468 L CA 0.626 55.468 54.840 0.003 0.000 1.062 468 L CB -1.209 40.864 42.059 0.024 0.000 1.340 468 L HN 0.876 nan 8.230 nan 0.000 0.439 469 E N -2.964 117.223 120.200 -0.020 0.000 2.421 469 E HA 0.214 4.565 4.350 0.000 0.000 0.278 469 E C -1.145 175.367 176.600 -0.147 0.000 1.141 469 E CA -0.969 55.435 56.400 0.008 0.000 0.880 469 E CB 0.487 30.267 29.700 0.134 0.000 1.381 469 E HN 0.000 nan 8.360 nan 0.000 0.436 470 H N 0.740 119.601 119.070 -0.349 0.000 2.705 470 H HA 0.329 4.885 4.556 0.000 0.000 0.291 470 H C -0.266 174.934 175.328 -0.213 0.000 1.085 470 H CA -0.395 55.311 56.048 -0.570 0.000 1.357 470 H CB 0.335 29.260 29.762 -1.396 0.000 1.419 470 H HN 0.281 nan 8.280 nan 0.000 0.462 471 L N 4.047 125.312 121.223 0.072 0.000 2.667 471 L HA -0.263 4.077 4.340 0.000 0.000 0.296 471 L C 0.385 177.296 176.870 0.069 0.000 1.252 471 L CA 0.530 55.298 54.840 -0.121 0.000 0.891 471 L CB -0.222 41.636 42.059 -0.335 0.000 1.141 471 L HN 0.847 nan 8.230 nan 0.000 0.501 472 F N 0.369 120.495 119.950 0.292 0.000 2.945 472 F HA -0.361 4.167 4.527 0.000 0.000 0.334 472 F C 1.293 177.205 175.800 0.186 0.000 0.683 472 F CA 1.156 59.287 58.000 0.219 0.000 1.044 472 F CB -2.358 36.764 39.000 0.204 0.000 1.478 472 F HN 0.408 nan 8.300 nan 0.000 0.324 473 F N 0.285 120.290 119.950 0.092 0.000 2.126 473 F HA -0.125 4.402 4.527 0.000 0.000 0.299 473 F C 1.981 177.597 175.800 -0.306 0.000 1.096 473 F CA 1.827 59.700 58.000 -0.212 0.000 1.255 473 F CB -0.514 38.096 39.000 -0.651 0.000 0.997 473 F HN -0.054 nan 8.300 nan 0.000 0.479 474 F N 0.146 120.073 119.950 -0.039 0.000 2.811 474 F HA 0.122 4.649 4.527 0.000 0.000 0.301 474 F C 1.845 177.569 175.800 -0.127 0.000 1.151 474 F CA 0.433 58.337 58.000 -0.161 0.000 1.412 474 F CB -0.672 38.314 39.000 -0.023 0.000 1.113 474 F HN -0.112 nan 8.300 nan 0.000 0.579 475 K N 0.020 120.451 120.400 0.051 0.000 2.367 475 K HA 0.194 4.515 4.320 0.000 0.000 0.194 475 K C 0.542 177.116 176.600 -0.043 0.000 1.027 475 K CA 0.022 56.336 56.287 0.045 0.000 1.075 475 K CB 0.373 32.943 32.500 0.116 0.000 0.845 475 K HN 0.207 nan 8.250 nan 0.000 0.529 476 L N 1.259 122.384 121.223 -0.165 0.000 2.426 476 L HA -0.024 4.316 4.340 0.000 0.000 0.271 476 L C 1.838 178.588 176.870 -0.201 0.000 1.169 476 L CA -0.089 54.608 54.840 -0.238 0.000 0.836 476 L CB 1.022 42.778 42.059 -0.506 0.000 1.112 476 L HN -0.070 nan 8.230 nan 0.000 0.465 477 V N 3.743 123.580 119.914 -0.127 0.000 2.255 477 V HA -0.116 4.004 4.120 0.000 0.000 0.247 477 V C 1.330 177.371 176.094 -0.087 0.000 1.051 477 V CA 1.829 64.082 62.300 -0.079 0.000 1.018 477 V CB -0.488 31.312 31.823 -0.038 0.000 0.641 477 V HN 0.885 nan 8.190 nan 0.000 0.445 478 G N -0.177 108.566 108.800 -0.095 0.000 2.594 478 G HA2 0.122 4.082 3.960 0.000 0.000 0.243 478 G HA3 0.122 4.082 3.960 0.000 0.000 0.243 478 G C -0.104 174.726 174.900 -0.117 0.000 1.229 478 G CA -0.050 45.014 45.100 -0.060 0.000 0.843 478 G HN 0.634 nan 8.290 nan 0.000 0.578 479 N N -0.042 118.634 118.700 -0.040 0.000 2.886 479 N HA 0.277 5.017 4.740 0.000 0.000 0.285 479 N C 0.439 175.980 175.510 0.051 0.000 1.706 479 N CA -0.352 52.684 53.050 -0.022 0.000 0.904 479 N CB 0.579 39.068 38.487 0.002 0.000 1.224 479 N HN 0.682 nan 8.380 nan 0.000 0.488 480 T N -2.630 111.980 114.554 0.093 0.000 2.688 480 T HA 0.482 4.833 4.350 0.000 0.000 0.249 480 T C 0.470 175.329 174.700 0.266 0.000 0.944 480 T CA -0.544 61.657 62.100 0.169 0.000 1.058 480 T CB 0.854 69.840 68.868 0.198 0.000 1.673 480 T HN 0.067 nan 8.240 nan 0.000 0.565 481 S N -0.304 115.541 115.700 0.242 0.000 2.608 481 S HA 0.445 4.916 4.470 0.000 0.000 0.291 481 S C 1.487 176.186 174.600 0.164 0.000 1.146 481 S CA -1.021 57.286 58.200 0.179 0.000 1.043 481 S CB 0.398 63.643 63.200 0.075 0.000 1.037 481 S HN 0.561 nan 8.310 nan 0.000 0.520 482 I N 1.648 122.091 120.570 -0.211 0.000 2.113 482 I HA -0.259 3.911 4.170 0.000 0.000 0.242 482 I C 1.775 177.883 176.117 -0.014 0.000 1.064 482 I CA 1.977 63.011 61.300 -0.444 0.000 1.320 482 I CB -1.813 35.628 38.000 -0.931 0.000 1.028 482 I HN 0.710 nan 8.210 nan 0.000 0.406 483 D N 0.488 120.861 120.400 -0.045 0.000 2.117 483 D HA -0.172 4.468 4.640 0.000 0.000 0.197 483 D C 2.328 178.672 176.300 0.073 0.000 0.987 483 D CA 1.644 55.653 54.000 0.016 0.000 0.829 483 D CB -0.234 40.562 40.800 -0.007 0.000 0.961 483 D HN 0.270 nan 8.370 nan 0.000 0.460 484 S N -0.635 115.131 115.700 0.110 0.000 2.382 484 S HA -0.184 4.286 4.470 0.000 0.000 0.228 484 S C 1.793 176.503 174.600 0.184 0.000 1.027 484 S CA 0.583 58.860 58.200 0.128 0.000 0.991 484 S CB -0.458 62.824 63.200 0.136 0.000 0.823 484 S HN 0.300 nan 8.310 nan 0.000 0.469 485 F N 2.098 122.138 119.950 0.150 0.000 2.113 485 F HA 0.079 4.606 4.527 0.000 0.000 0.297 485 F C 1.800 177.720 175.800 0.200 0.000 1.103 485 F CA 1.380 59.505 58.000 0.208 0.000 1.248 485 F CB -0.714 38.503 39.000 0.361 0.000 0.999 485 F HN 0.207 nan 8.300 nan 0.000 0.475 486 L N -0.325 120.804 121.223 -0.156 0.000 1.976 486 L HA -0.218 4.122 4.340 0.000 0.000 0.209 486 L C 2.532 179.316 176.870 -0.145 0.000 1.071 486 L CA 1.261 55.964 54.840 -0.228 0.000 0.746 486 L CB -1.017 41.064 42.059 0.037 0.000 0.890 486 L HN 0.302 nan 8.230 nan 0.000 0.432 487 L N 0.172 121.369 121.223 -0.042 0.000 1.990 487 L HA -0.262 4.078 4.340 0.000 0.000 0.213 487 L C 2.814 179.666 176.870 -0.029 0.000 1.072 487 L CA 2.506 57.334 54.840 -0.019 0.000 0.755 487 L CB -0.928 41.136 42.059 0.008 0.000 0.889 487 L HN 0.440 nan 8.230 nan 0.000 0.432 488 S N -1.551 114.136 115.700 -0.022 0.000 2.406 488 S HA -0.230 4.241 4.470 0.000 0.000 0.228 488 S C 2.027 176.609 174.600 -0.029 0.000 1.020 488 S CA 1.259 59.457 58.200 -0.003 0.000 0.965 488 S CB -0.652 62.575 63.200 0.045 0.000 0.798 488 S HN 0.491 nan 8.310 nan 0.000 0.488 489 M N 1.086 120.610 119.600 -0.127 0.000 2.254 489 M HA 0.285 4.765 4.480 0.000 0.000 0.265 489 M C 1.827 178.091 176.300 -0.060 0.000 1.066 489 M CA 1.160 56.382 55.300 -0.130 0.000 1.123 489 M CB -0.397 31.953 32.600 -0.416 0.000 1.388 489 M HN 0.330 nan 8.290 nan 0.000 0.425 490 L N -0.422 120.762 121.223 -0.065 0.000 2.056 490 L HA -0.117 4.223 4.340 0.000 0.000 0.207 490 L C 0.352 177.218 176.870 -0.007 0.000 1.078 490 L CA 0.915 55.743 54.840 -0.019 0.000 0.749 490 L CB -0.397 41.660 42.059 -0.002 0.000 0.901 490 L HN 0.238 nan 8.230 nan 0.000 0.433 491 E N 0.134 120.330 120.200 -0.006 0.000 1.941 491 E HA 0.231 4.581 4.350 0.000 0.000 0.275 491 E C -0.354 176.256 176.600 0.017 0.000 1.113 491 E CA -0.124 56.277 56.400 0.002 0.000 0.878 491 E CB 0.891 30.591 29.700 0.001 0.000 1.070 491 E HN 0.059 nan 8.360 nan 0.000 0.399 492 S N 0.000 115.715 115.700 0.026 0.000 2.498 492 S HA 0.000 4.470 4.470 0.000 0.000 0.327 492 S CA 0.000 58.228 58.200 0.047 0.000 1.107 492 S CB 0.000 63.247 63.200 0.078 0.000 0.593 492 S HN 0.000 nan 8.310 nan 0.000 0.517