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 2giu_1_A DATA FIRST_RESID 260 DATA SEQUENCE LDALSPEQLV LTLLEAEPPH VLISRPXXXX XXASMMMSLT KLADKELVHM DATA SEQUENCE ISWAKKIPGF VELSLFDQVR LLESCWMEVL MMGLMWRSID HPGKLIFAPD DATA SEQUENCE LVLDRDEGKC XEGILEIFDM LLATTSRFRE LKLQHKEYLC VKAMILLNSS DATA SEQUENCE MYPLVXXXXX ADSSRKLAHL LNAVTDALVW VIAKSGISSQ QQSMRLANLL DATA SEQUENCE MLLSHVRHAS NKGMEHLLNM XXXXVVPVYD LLLEMLNAHV L 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 260 L HA 0.000 nan 4.340 nan 0.000 0.249 260 L C 0.000 176.862 176.870 -0.013 0.000 1.165 260 L CA 0.000 54.856 54.840 0.026 0.000 0.813 260 L CB 0.000 42.068 42.059 0.016 0.000 0.961 261 D N 1.535 121.922 120.400 -0.022 0.000 2.116 261 D HA -0.172 4.468 4.640 0.000 0.000 0.193 261 D C 1.843 178.108 176.300 -0.058 0.000 0.998 261 D CA 1.954 55.929 54.000 -0.041 0.000 0.836 261 D CB -0.169 40.612 40.800 -0.032 0.000 0.951 261 D HN 0.451 nan 8.370 nan 0.000 0.449 262 A N 0.182 122.976 122.820 -0.044 0.000 2.076 262 A HA -0.100 4.220 4.320 0.000 0.000 0.220 262 A C 2.122 179.665 177.584 -0.069 0.000 1.160 262 A CA 0.844 52.851 52.037 -0.051 0.000 0.653 262 A CB -0.482 18.498 19.000 -0.033 0.000 0.801 262 A HN 0.276 nan 8.150 nan 0.000 0.455 263 L N -0.199 120.982 121.223 -0.070 0.000 2.607 263 L HA 0.109 4.449 4.340 0.000 0.000 0.228 263 L C 1.118 177.908 176.870 -0.134 0.000 1.123 263 L CA 0.030 54.813 54.840 -0.094 0.000 0.890 263 L CB 0.017 42.026 42.059 -0.084 0.000 1.103 263 L HN 0.389 nan 8.230 nan 0.000 0.468 264 S N 0.349 115.962 115.700 -0.144 0.000 2.548 264 S HA 0.200 4.670 4.470 0.000 0.000 0.277 264 S C -1.451 172.964 174.600 -0.308 0.000 1.315 264 S CA -1.112 56.966 58.200 -0.203 0.000 1.050 264 S CB 1.410 64.508 63.200 -0.169 0.000 0.918 264 S HN -0.109 nan 8.310 nan 0.000 0.497 265 P HA -0.191 nan 4.420 nan 0.000 0.214 265 P C 1.202 177.997 177.300 -0.842 0.000 1.172 265 P CA 1.744 64.400 63.100 -0.739 0.000 0.925 265 P CB 0.056 30.928 31.700 -1.380 0.000 0.793 266 E N -1.085 118.548 120.200 -0.945 0.000 2.077 266 E HA -0.251 4.099 4.350 0.000 0.000 0.193 266 E C 2.263 178.713 176.600 -0.250 0.000 0.989 266 E CA 1.084 57.156 56.400 -0.546 0.000 0.800 266 E CB -0.263 29.264 29.700 -0.288 0.000 0.746 266 E HN 0.295 nan 8.360 nan 0.000 0.452 267 Q N 0.308 119.973 119.800 -0.224 0.000 2.083 267 Q HA -0.164 4.176 4.340 0.000 0.000 0.198 267 Q C 2.212 178.141 176.000 -0.118 0.000 0.969 267 Q CA 0.829 56.553 55.803 -0.131 0.000 0.838 267 Q CB -0.040 28.631 28.738 -0.111 0.000 0.900 267 Q HN 0.193 nan 8.270 nan 0.000 0.436 268 L N 0.168 121.300 121.223 -0.152 0.000 2.042 268 L HA -0.148 4.192 4.340 0.000 0.000 0.210 268 L C 2.071 178.888 176.870 -0.089 0.000 1.076 268 L CA 1.578 56.346 54.840 -0.119 0.000 0.749 268 L CB -0.748 41.229 42.059 -0.137 0.000 0.893 268 L HN 0.155 nan 8.230 nan 0.000 0.432 269 V N -0.743 119.116 119.914 -0.092 0.000 2.548 269 V HA -0.225 3.896 4.120 0.000 0.000 0.249 269 V C 2.443 178.530 176.094 -0.011 0.000 1.055 269 V CA 1.589 63.870 62.300 -0.032 0.000 1.065 269 V CB -0.335 31.498 31.823 0.016 0.000 0.681 269 V HN 0.417 nan 8.190 nan 0.000 0.462 270 L N -0.987 120.222 121.223 -0.023 0.000 2.270 270 L HA -0.045 4.295 4.340 0.000 0.000 0.210 270 L C 2.525 179.391 176.870 -0.007 0.000 1.104 270 L CA 1.052 55.890 54.840 -0.003 0.000 0.804 270 L CB -0.655 41.402 42.059 -0.004 0.000 0.937 270 L HN 0.276 nan 8.230 nan 0.000 0.450 271 T N 0.487 115.026 114.554 -0.025 0.000 2.746 271 T HA -0.151 4.199 4.350 0.000 0.000 0.267 271 T C 1.961 176.653 174.700 -0.013 0.000 1.039 271 T CA 1.276 63.362 62.100 -0.024 0.000 1.142 271 T CB -0.193 68.648 68.868 -0.044 0.000 0.866 271 T HN 0.180 nan 8.240 nan 0.000 0.444 272 L N 0.466 121.679 121.223 -0.017 0.000 2.046 272 L HA -0.077 4.263 4.340 0.000 0.000 0.208 272 L C 2.463 179.365 176.870 0.053 0.000 1.077 272 L CA 0.718 55.566 54.840 0.013 0.000 0.747 272 L CB -0.629 41.428 42.059 -0.003 0.000 0.896 272 L HN 0.235 nan 8.230 nan 0.000 0.432 273 L N 0.150 121.396 121.223 0.038 0.000 1.990 273 L HA -0.234 4.106 4.340 0.000 0.000 0.213 273 L C 2.505 179.412 176.870 0.062 0.000 1.072 273 L CA 1.902 56.776 54.840 0.056 0.000 0.755 273 L CB -0.680 41.409 42.059 0.049 0.000 0.889 273 L HN 0.226 nan 8.230 nan 0.000 0.432 274 E N -0.192 120.036 120.200 0.047 0.000 2.409 274 E HA -0.047 4.303 4.350 0.000 0.000 0.198 274 E C 1.855 178.494 176.600 0.065 0.000 1.024 274 E CA 0.930 57.358 56.400 0.047 0.000 0.861 274 E CB -0.274 29.445 29.700 0.031 0.000 0.788 274 E HN 0.649 nan 8.360 nan 0.000 0.521 275 A N 1.054 123.928 122.820 0.090 0.000 2.275 275 A HA -0.001 4.319 4.320 0.000 0.000 0.212 275 A C 0.767 178.505 177.584 0.256 0.000 1.201 275 A CA -0.110 52.015 52.037 0.147 0.000 0.843 275 A CB 0.111 19.171 19.000 0.101 0.000 0.873 275 A HN -0.078 nan 8.150 nan 0.000 0.492 276 E N 2.026 122.319 120.200 0.154 0.000 2.384 276 E HA 0.186 4.536 4.350 0.000 0.000 0.266 276 E C -2.169 174.438 176.600 0.012 0.000 1.012 276 E CA -1.394 55.049 56.400 0.071 0.000 0.901 276 E CB 0.494 30.224 29.700 0.050 0.000 0.967 276 E HN 0.327 nan 8.360 nan 0.000 0.435 277 P HA 0.167 nan 4.420 nan 0.000 0.272 277 P C -2.314 174.886 177.300 -0.167 0.000 1.230 277 P CA -0.990 62.038 63.100 -0.119 0.000 0.788 277 P CB -0.392 31.229 31.700 -0.131 0.000 0.949 278 P HA 0.156 nan 4.420 nan 0.000 0.274 278 P C -0.415 176.792 177.300 -0.155 0.000 1.256 278 P CA -0.241 62.743 63.100 -0.193 0.000 0.795 278 P CB 0.148 31.708 31.700 -0.234 0.000 1.038 279 H N -1.177 117.852 119.070 -0.069 0.000 3.157 279 H HA 0.137 4.693 4.556 0.000 0.000 0.299 279 H C -0.115 175.198 175.328 -0.025 0.000 0.961 279 H CA 0.310 56.338 56.048 -0.033 0.000 1.428 279 H CB -0.333 29.420 29.762 -0.014 0.000 1.459 279 H HN -0.018 nan 8.280 nan 0.000 0.566 280 V N 6.409 126.395 119.914 0.119 0.000 2.370 280 V HA 0.119 4.239 4.120 0.000 0.000 0.279 280 V C 0.288 176.448 176.094 0.109 0.000 1.029 280 V CA -0.659 61.710 62.300 0.116 0.000 0.870 280 V CB 1.107 33.010 31.823 0.132 0.000 0.984 280 V HN 0.580 nan 8.190 nan 0.000 0.451 281 L N 5.459 126.735 121.223 0.089 0.000 2.313 281 L HA 0.349 4.689 4.340 0.000 0.000 0.282 281 L C 1.416 178.323 176.870 0.060 0.000 1.092 281 L CA -0.291 54.587 54.840 0.064 0.000 0.831 281 L CB 1.135 43.218 42.059 0.041 0.000 1.159 281 L HN 0.616 nan 8.230 nan 0.000 0.442 282 I N 1.096 121.699 120.570 0.056 0.000 2.179 282 I HA -0.225 3.945 4.170 0.000 0.000 0.242 282 I C 0.945 177.082 176.117 0.034 0.000 1.088 282 I CA 0.894 62.221 61.300 0.046 0.000 1.357 282 I CB -0.100 37.922 38.000 0.038 0.000 1.051 282 I HN 0.816 nan 8.210 nan 0.000 0.409 283 S N 0.237 115.953 115.700 0.028 0.000 4.051 283 S HA -0.130 4.340 4.470 0.000 0.000 0.447 283 S C 0.237 174.847 174.600 0.015 0.000 0.867 283 S CA 0.506 58.719 58.200 0.021 0.000 1.246 283 S CB -1.281 61.933 63.200 0.023 0.000 0.825 283 S HN 0.654 nan 8.310 nan 0.000 0.579 284 R N 1.366 121.874 120.500 0.013 0.000 2.265 284 R HA 0.738 5.078 4.340 0.000 0.000 0.314 284 R C -0.996 175.308 176.300 0.007 0.000 1.053 284 R CA -0.731 55.374 56.100 0.009 0.000 0.931 284 R CB -0.773 29.531 30.300 0.007 0.000 1.024 284 R HN 0.413 nan 8.270 nan 0.000 0.457 293 S N -0.566 115.136 115.700 0.004 0.000 2.427 293 S HA 0.022 4.492 4.470 0.000 0.000 0.224 293 S C 1.928 176.521 174.600 -0.011 0.000 1.047 293 S CA 1.274 59.473 58.200 -0.002 0.000 0.953 293 S CB -0.358 62.841 63.200 -0.003 0.000 0.824 293 S HN 0.519 nan 8.310 nan 0.000 0.502 294 M N 0.920 120.511 119.600 -0.014 0.000 2.065 294 M HA -0.079 4.401 4.480 0.000 0.000 0.259 294 M C 1.919 178.196 176.300 -0.038 0.000 1.069 294 M CA 1.778 57.056 55.300 -0.037 0.000 1.110 294 M CB -0.205 32.377 32.600 -0.031 0.000 1.328 294 M HN 0.322 nan 8.290 nan 0.000 0.405 295 M N -1.032 118.569 119.600 0.002 0.000 2.374 295 M HA -0.157 4.323 4.480 0.000 0.000 0.264 295 M C 2.105 178.414 176.300 0.015 0.000 1.067 295 M CA 1.524 56.840 55.300 0.026 0.000 1.103 295 M CB -1.128 31.508 32.600 0.060 0.000 1.402 295 M HN 0.453 nan 8.290 nan 0.000 0.444 296 M N -0.317 119.286 119.600 0.005 0.000 2.160 296 M HA -0.118 4.363 4.480 0.000 0.000 0.264 296 M C 2.233 178.531 176.300 -0.002 0.000 1.073 296 M CA 1.382 56.684 55.300 0.004 0.000 1.142 296 M CB 0.037 32.638 32.600 0.003 0.000 1.358 296 M HN 0.147 nan 8.290 nan 0.000 0.422 297 S N 0.845 116.536 115.700 -0.016 0.000 2.365 297 S HA -0.179 4.291 4.470 0.000 0.000 0.225 297 S C 1.785 176.367 174.600 -0.030 0.000 1.039 297 S CA 1.430 59.615 58.200 -0.024 0.000 1.033 297 S CB -0.733 62.441 63.200 -0.043 0.000 0.887 297 S HN 0.433 nan 8.310 nan 0.000 0.447 298 L N 1.259 122.449 121.223 -0.055 0.000 2.017 298 L HA -0.124 4.216 4.340 0.000 0.000 0.208 298 L C 2.900 179.782 176.870 0.021 0.000 1.073 298 L CA 1.638 56.443 54.840 -0.059 0.000 0.745 298 L CB -1.417 40.587 42.059 -0.092 0.000 0.894 298 L HN 0.469 nan 8.230 nan 0.000 0.432 299 T N -3.064 111.511 114.554 0.035 0.000 2.904 299 T HA -0.177 4.173 4.350 0.000 0.000 0.267 299 T C 1.955 176.676 174.700 0.036 0.000 1.059 299 T CA 1.282 63.415 62.100 0.055 0.000 1.137 299 T CB -0.250 68.647 68.868 0.050 0.000 0.879 299 T HN 0.128 nan 8.240 nan 0.000 0.467 300 K N 1.018 121.432 120.400 0.022 0.000 2.057 300 K HA 0.077 4.397 4.320 0.000 0.000 0.206 300 K C 2.304 178.921 176.600 0.029 0.000 1.050 300 K CA 0.912 57.210 56.287 0.017 0.000 0.935 300 K CB -1.129 31.379 32.500 0.013 0.000 0.715 300 K HN 0.405 nan 8.250 nan 0.000 0.439 301 L N 1.070 122.317 121.223 0.040 0.000 1.990 301 L HA 0.008 4.348 4.340 0.000 0.000 0.213 301 L C 2.562 179.481 176.870 0.080 0.000 1.072 301 L CA 2.616 57.495 54.840 0.065 0.000 0.755 301 L CB -1.243 40.859 42.059 0.073 0.000 0.889 301 L HN 0.390 nan 8.230 nan 0.000 0.432 302 A N -0.927 121.949 122.820 0.093 0.000 1.908 302 A HA -0.275 4.045 4.320 0.000 0.000 0.218 302 A C 1.955 179.553 177.584 0.023 0.000 1.181 302 A CA 2.049 54.151 52.037 0.110 0.000 0.627 302 A CB -1.084 18.024 19.000 0.180 0.000 0.818 302 A HN 0.573 nan 8.150 nan 0.000 0.445 303 D N -0.334 120.059 120.400 -0.011 0.000 2.116 303 D HA -0.161 4.479 4.640 0.000 0.000 0.193 303 D C 2.053 178.327 176.300 -0.044 0.000 0.998 303 D CA 1.757 55.724 54.000 -0.056 0.000 0.836 303 D CB -0.082 40.691 40.800 -0.044 0.000 0.951 303 D HN 0.521 nan 8.370 nan 0.000 0.449 304 K N 0.481 120.879 120.400 -0.002 0.000 1.985 304 K HA -0.123 4.197 4.320 0.000 0.000 0.210 304 K C 2.095 178.723 176.600 0.046 0.000 1.047 304 K CA 1.108 57.404 56.287 0.014 0.000 0.932 304 K CB -0.185 32.350 32.500 0.059 0.000 0.716 304 K HN 0.236 nan 8.250 nan 0.000 0.439 305 E N 1.013 121.271 120.200 0.096 0.000 2.160 305 E HA -0.182 4.168 4.350 0.000 0.000 0.195 305 E C 2.086 178.739 176.600 0.089 0.000 0.991 305 E CA 0.831 57.312 56.400 0.135 0.000 0.810 305 E CB -0.152 29.624 29.700 0.127 0.000 0.742 305 E HN 0.257 nan 8.360 nan 0.000 0.466 306 L N 0.405 121.639 121.223 0.017 0.000 2.093 306 L HA -0.162 4.178 4.340 0.000 0.000 0.208 306 L C 2.438 179.284 176.870 -0.041 0.000 1.085 306 L CA 0.541 55.368 54.840 -0.020 0.000 0.755 306 L CB -0.281 41.697 42.059 -0.136 0.000 0.904 306 L HN 0.038 nan 8.230 nan 0.000 0.435 307 V N -0.606 119.248 119.914 -0.102 0.000 2.252 307 V HA -0.361 3.759 4.120 0.000 0.000 0.249 307 V C 2.526 178.543 176.094 -0.128 0.000 1.056 307 V CA 1.884 64.086 62.300 -0.163 0.000 1.022 307 V CB -0.847 30.812 31.823 -0.273 0.000 0.641 307 V HN 0.474 nan 8.190 nan 0.000 0.445 308 H N -0.946 118.138 119.070 0.022 0.000 2.387 308 H HA -0.135 4.421 4.556 0.000 0.000 0.299 308 H C 2.216 177.593 175.328 0.081 0.000 1.090 308 H CA 2.005 58.080 56.048 0.044 0.000 1.332 308 H CB -0.359 29.423 29.762 0.033 0.000 1.386 308 H HN 0.430 nan 8.280 nan 0.000 0.516 309 M N 0.461 120.167 119.600 0.177 0.000 2.108 309 M HA -0.150 4.330 4.480 0.000 0.000 0.261 309 M C 1.934 178.376 176.300 0.237 0.000 1.066 309 M CA 1.574 56.998 55.300 0.207 0.000 1.107 309 M CB -0.131 32.559 32.600 0.150 0.000 1.356 309 M HN 0.100 nan 8.290 nan 0.000 0.406 310 I N -0.171 120.446 120.570 0.079 0.000 2.315 310 I HA -0.248 3.922 4.170 0.000 0.000 0.248 310 I C 2.272 178.373 176.117 -0.027 0.000 1.117 310 I CA 1.122 62.400 61.300 -0.038 0.000 1.404 310 I CB -0.376 37.538 38.000 -0.144 0.000 1.071 310 I HN 0.315 nan 8.210 nan 0.000 0.419 311 S N 0.218 115.948 115.700 0.050 0.000 2.368 311 S HA -0.253 4.217 4.470 0.000 0.000 0.225 311 S C 1.559 176.208 174.600 0.082 0.000 1.030 311 S CA 1.544 59.788 58.200 0.072 0.000 0.999 311 S CB -0.603 62.675 63.200 0.129 0.000 0.844 311 S HN 0.650 nan 8.310 nan 0.000 0.459 312 W N 2.836 124.105 121.300 -0.051 0.000 2.333 312 W HA -0.189 4.471 4.660 0.000 0.000 0.316 312 W C 2.425 178.846 176.519 -0.162 0.000 1.215 312 W CA 1.434 58.729 57.345 -0.083 0.000 1.278 312 W CB -0.867 28.548 29.460 -0.074 0.000 1.154 312 W HN 0.227 nan 8.180 nan 0.000 0.486 313 A N 0.745 123.229 122.820 -0.560 0.000 1.978 313 A HA -0.228 4.092 4.320 0.000 0.000 0.220 313 A C 1.972 179.104 177.584 -0.753 0.000 1.170 313 A CA 1.961 53.338 52.037 -1.101 0.000 0.636 313 A CB -0.748 17.608 19.000 -1.072 0.000 0.810 313 A HN 0.433 nan 8.150 nan 0.000 0.448 314 K N -0.479 119.736 120.400 -0.308 0.000 2.432 314 K HA -0.010 4.311 4.320 0.000 0.000 0.196 314 K C 1.102 177.656 176.600 -0.076 0.000 1.038 314 K CA 0.821 57.077 56.287 -0.052 0.000 0.986 314 K CB 0.007 32.534 32.500 0.044 0.000 0.782 314 K HN 0.469 nan 8.250 nan 0.000 0.485 315 K N 0.475 120.766 120.400 -0.183 0.000 2.374 315 K HA 0.180 4.500 4.320 0.000 0.000 0.196 315 K C 0.354 176.842 176.600 -0.187 0.000 1.023 315 K CA 0.004 56.209 56.287 -0.137 0.000 1.103 315 K CB 0.441 32.885 32.500 -0.094 0.000 0.848 315 K HN 0.030 nan 8.250 nan 0.000 0.528 316 I N 3.857 124.245 120.570 -0.303 0.000 2.421 316 I HA 0.060 4.230 4.170 0.000 0.000 0.291 316 I C -2.276 173.783 176.117 -0.097 0.000 1.089 316 I CA -2.262 58.877 61.300 -0.268 0.000 1.354 316 I CB 0.385 38.124 38.000 -0.435 0.000 1.413 316 I HN -0.237 nan 8.210 nan 0.000 0.513 317 P HA -0.023 nan 4.420 nan 0.000 0.260 317 P C 0.872 178.180 177.300 0.014 0.000 1.172 317 P CA 0.794 63.881 63.100 -0.022 0.000 0.760 317 P CB 0.496 32.176 31.700 -0.034 0.000 0.773 318 G N 2.618 111.439 108.800 0.035 0.000 2.199 318 G HA2 -0.368 3.592 3.960 0.000 0.000 0.254 318 G HA3 -0.368 3.592 3.960 0.000 0.000 0.254 318 G C 0.730 175.666 174.900 0.060 0.000 0.982 318 G CA 0.188 45.314 45.100 0.043 0.000 0.632 318 G HN 0.513 nan 8.290 nan 0.000 0.529 319 F N 1.998 121.911 119.950 -0.062 0.000 2.163 319 F HA 0.070 4.597 4.527 0.000 0.000 0.297 319 F C 2.582 178.366 175.800 -0.026 0.000 1.094 319 F CA 2.588 60.551 58.000 -0.062 0.000 1.290 319 F CB -0.124 38.804 39.000 -0.120 0.000 1.017 319 F HN 0.406 nan 8.300 nan 0.000 0.483 320 V N -1.863 118.089 119.914 0.064 0.000 3.141 320 V HA -0.089 4.031 4.120 0.000 0.000 0.265 320 V C 1.436 177.486 176.094 -0.074 0.000 1.126 320 V CA 1.608 63.905 62.300 -0.006 0.000 1.141 320 V CB -0.869 31.004 31.823 0.083 0.000 0.743 320 V HN 0.389 nan 8.190 nan 0.000 0.492 321 E N 0.801 120.961 120.200 -0.067 0.000 2.489 321 E HA 0.243 4.593 4.350 0.000 0.000 0.193 321 E C 0.752 177.298 176.600 -0.090 0.000 1.057 321 E CA -0.121 56.242 56.400 -0.061 0.000 0.866 321 E CB 0.175 29.856 29.700 -0.031 0.000 0.916 321 E HN 0.582 nan 8.360 nan 0.000 0.500 322 L N 1.356 122.483 121.223 -0.161 0.000 2.475 322 L HA 0.045 4.385 4.340 0.000 0.000 0.250 322 L C 1.091 177.881 176.870 -0.133 0.000 1.224 322 L CA -0.363 54.381 54.840 -0.160 0.000 0.821 322 L CB 0.166 42.069 42.059 -0.260 0.000 1.141 322 L HN -0.040 nan 8.230 nan 0.000 0.494 323 S N -0.063 115.595 115.700 -0.070 0.000 2.572 323 S HA 0.133 4.603 4.470 0.000 0.000 0.279 323 S C 0.896 175.467 174.600 -0.048 0.000 1.341 323 S CA -0.514 57.677 58.200 -0.015 0.000 1.043 323 S CB 0.555 63.815 63.200 0.100 0.000 0.887 323 S HN 0.490 nan 8.310 nan 0.000 0.516 324 L N 2.643 123.849 121.223 -0.028 0.000 2.201 324 L HA 0.067 4.407 4.340 0.000 0.000 0.212 324 L C 2.119 178.998 176.870 0.015 0.000 1.105 324 L CA 1.052 55.859 54.840 -0.054 0.000 0.775 324 L CB -0.680 41.330 42.059 -0.081 0.000 0.913 324 L HN 0.873 nan 8.230 nan 0.000 0.440 325 F N 0.609 120.528 119.950 -0.051 0.000 2.269 325 F HA -0.197 4.330 4.527 0.000 0.000 0.301 325 F C 1.892 177.690 175.800 -0.002 0.000 1.082 325 F CA 1.498 59.487 58.000 -0.019 0.000 1.360 325 F CB -0.090 38.899 39.000 -0.017 0.000 1.041 325 F HN 0.080 nan 8.300 nan 0.000 0.512 326 D N -0.409 119.878 120.400 -0.187 0.000 2.259 326 D HA -0.065 4.575 4.640 0.000 0.000 0.216 326 D C 2.209 178.391 176.300 -0.197 0.000 0.961 326 D CA 0.783 54.617 54.000 -0.277 0.000 0.878 326 D CB -0.195 40.532 40.800 -0.122 0.000 1.009 326 D HN 0.390 nan 8.370 nan 0.000 0.490 327 Q N 0.340 120.019 119.800 -0.202 0.000 2.077 327 Q HA -0.121 4.220 4.340 0.000 0.000 0.206 327 Q C 2.243 178.318 176.000 0.124 0.000 0.989 327 Q CA 1.128 56.846 55.803 -0.141 0.000 0.853 327 Q CB -0.135 28.512 28.738 -0.151 0.000 0.907 327 Q HN 0.144 nan 8.270 nan 0.000 0.418 328 V N 0.370 120.326 119.914 0.069 0.000 2.427 328 V HA -0.252 3.868 4.120 0.000 0.000 0.248 328 V C 2.482 178.610 176.094 0.058 0.000 1.051 328 V CA 1.748 64.109 62.300 0.102 0.000 1.048 328 V CB -0.432 31.429 31.823 0.063 0.000 0.666 328 V HN 0.203 nan 8.190 nan 0.000 0.456 329 R N -0.586 119.880 120.500 -0.057 0.000 2.073 329 R HA -0.048 4.292 4.340 0.000 0.000 0.234 329 R C 2.199 178.532 176.300 0.055 0.000 1.134 329 R CA 1.709 57.776 56.100 -0.055 0.000 0.952 329 R CB -0.848 29.305 30.300 -0.246 0.000 0.850 329 R HN 0.673 nan 8.270 nan 0.000 0.433 330 L N -0.063 121.207 121.223 0.079 0.000 2.027 330 L HA -0.051 4.289 4.340 0.000 0.000 0.206 330 L C 2.638 179.627 176.870 0.197 0.000 1.074 330 L CA 1.561 56.490 54.840 0.149 0.000 0.745 330 L CB -0.540 41.647 42.059 0.214 0.000 0.898 330 L HN 0.216 nan 8.230 nan 0.000 0.433 331 L N -0.403 120.959 121.223 0.231 0.000 2.083 331 L HA -0.182 4.158 4.340 0.000 0.000 0.209 331 L C 2.778 179.818 176.870 0.284 0.000 1.083 331 L CA 1.031 56.011 54.840 0.234 0.000 0.752 331 L CB -0.513 41.660 42.059 0.189 0.000 0.899 331 L HN 0.343 nan 8.230 nan 0.000 0.433 332 E N 0.262 120.613 120.200 0.252 0.000 2.106 332 E HA -0.180 4.171 4.350 0.000 0.000 0.192 332 E C 2.082 178.926 176.600 0.406 0.000 0.984 332 E CA 1.695 58.297 56.400 0.337 0.000 0.806 332 E CB 0.175 30.020 29.700 0.242 0.000 0.750 332 E HN 0.538 nan 8.360 nan 0.000 0.458 333 S N -0.132 115.719 115.700 0.252 0.000 2.446 333 S HA -0.079 4.391 4.470 0.000 0.000 0.225 333 S C 2.285 176.939 174.600 0.090 0.000 1.016 333 S CA 0.664 58.964 58.200 0.167 0.000 0.943 333 S CB -0.310 62.959 63.200 0.114 0.000 0.786 333 S HN 0.521 nan 8.310 nan 0.000 0.508 334 C N 1.616 120.996 119.300 0.134 0.000 3.038 334 C HA 0.406 4.866 4.460 0.000 0.000 0.279 334 C C 2.296 177.347 174.990 0.102 0.000 1.276 334 C CA -1.039 58.028 59.018 0.081 0.000 1.697 334 C CB -1.698 26.116 27.740 0.123 0.000 2.032 334 C HN 0.781 nan 8.230 nan 0.000 0.636 335 W N 1.333 122.688 121.300 0.090 0.000 2.354 335 W HA -0.131 4.529 4.660 0.000 0.000 0.315 335 W C 2.032 178.586 176.519 0.058 0.000 1.206 335 W CA 1.274 58.666 57.345 0.078 0.000 1.290 335 W CB -1.414 28.101 29.460 0.091 0.000 1.152 335 W HN 0.349 nan 8.180 nan 0.000 0.489 336 M N 2.235 121.427 119.600 -0.679 0.000 2.159 336 M HA -0.155 4.325 4.480 0.000 0.000 0.263 336 M C 2.060 178.233 176.300 -0.213 0.000 1.063 336 M CA 2.169 57.136 55.300 -0.555 0.000 1.110 336 M CB -0.648 31.409 32.600 -0.904 0.000 1.374 336 M HN 0.099 nan 8.290 nan 0.000 0.411 337 E N -1.161 118.940 120.200 -0.164 0.000 2.110 337 E HA -0.159 4.191 4.350 0.000 0.000 0.193 337 E C 1.898 178.479 176.600 -0.032 0.000 0.988 337 E CA 1.534 57.894 56.400 -0.066 0.000 0.804 337 E CB -0.362 29.317 29.700 -0.035 0.000 0.745 337 E HN 0.390 nan 8.360 nan 0.000 0.458 338 V N 1.403 121.304 119.914 -0.022 0.000 2.548 338 V HA -0.178 3.942 4.120 0.000 0.000 0.249 338 V C 2.115 178.166 176.094 -0.071 0.000 1.055 338 V CA 1.220 63.481 62.300 -0.064 0.000 1.065 338 V CB -0.337 31.447 31.823 -0.065 0.000 0.681 338 V HN 0.251 nan 8.190 nan 0.000 0.462 339 L N -1.442 119.784 121.223 0.005 0.000 2.240 339 L HA -0.040 4.300 4.340 0.000 0.000 0.211 339 L C 2.365 179.250 176.870 0.025 0.000 1.106 339 L CA 1.177 56.041 54.840 0.040 0.000 0.793 339 L CB -0.383 41.762 42.059 0.143 0.000 0.927 339 L HN 0.289 nan 8.230 nan 0.000 0.446 340 M N -1.313 118.290 119.600 0.006 0.000 2.236 340 M HA -0.135 4.345 4.480 0.000 0.000 0.266 340 M C 2.277 178.578 176.300 0.001 0.000 1.070 340 M CA 1.323 56.622 55.300 -0.001 0.000 1.137 340 M CB -0.138 32.459 32.600 -0.005 0.000 1.378 340 M HN 0.212 nan 8.290 nan 0.000 0.426 341 M N 0.773 120.379 119.600 0.009 0.000 2.080 341 M HA -0.069 4.411 4.480 0.000 0.000 0.260 341 M C 2.067 178.414 176.300 0.077 0.000 1.068 341 M CA 1.959 57.276 55.300 0.028 0.000 1.109 341 M CB -1.350 31.247 32.600 -0.005 0.000 1.342 341 M HN 0.271 nan 8.290 nan 0.000 0.405 342 G N -0.224 108.608 108.800 0.053 0.000 2.440 342 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 342 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 342 G C 1.478 176.386 174.900 0.013 0.000 1.154 342 G CA 1.196 46.346 45.100 0.084 0.000 0.767 342 G HN 0.512 nan 8.290 nan 0.000 0.552 343 L N 0.329 121.527 121.223 -0.041 0.000 2.017 343 L HA 0.062 4.402 4.340 0.000 0.000 0.208 343 L C 2.849 179.618 176.870 -0.169 0.000 1.073 343 L CA 1.839 56.595 54.840 -0.139 0.000 0.745 343 L CB -0.400 41.547 42.059 -0.187 0.000 0.894 343 L HN 0.257 nan 8.230 nan 0.000 0.432 344 M N -1.789 117.749 119.600 -0.103 0.000 2.108 344 M HA -0.268 4.212 4.480 0.000 0.000 0.261 344 M C 2.228 178.467 176.300 -0.102 0.000 1.066 344 M CA 2.227 57.478 55.300 -0.082 0.000 1.107 344 M CB -0.821 31.793 32.600 0.022 0.000 1.356 344 M HN 0.582 nan 8.290 nan 0.000 0.406 345 W N 1.616 122.712 121.300 -0.339 0.000 2.363 345 W HA -0.164 4.496 4.660 0.000 0.000 0.296 345 W C 1.961 178.238 176.519 -0.405 0.000 1.212 345 W CA 1.343 58.364 57.345 -0.539 0.000 1.260 345 W CB -0.225 28.574 29.460 -1.100 0.000 1.131 345 W HN 0.177 nan 8.180 nan 0.000 0.530 346 R N -0.044 120.272 120.500 -0.308 0.000 2.148 346 R HA -0.069 4.271 4.340 0.000 0.000 0.223 346 R C 1.966 178.106 176.300 -0.266 0.000 1.088 346 R CA 1.575 57.484 56.100 -0.318 0.000 0.985 346 R CB -0.275 29.913 30.300 -0.187 0.000 0.880 346 R HN 0.024 nan 8.270 nan 0.000 0.451 347 S N 0.367 115.925 115.700 -0.237 0.000 2.540 347 S HA 0.093 4.563 4.470 0.000 0.000 0.218 347 S C 1.474 175.985 174.600 -0.148 0.000 0.977 347 S CA -0.237 57.873 58.200 -0.149 0.000 0.918 347 S CB 0.209 63.298 63.200 -0.185 0.000 0.806 347 S HN 0.227 nan 8.310 nan 0.000 0.496 348 I N 2.081 122.495 120.570 -0.260 0.000 2.423 348 I HA -0.217 3.953 4.170 0.000 0.000 0.254 348 I C 0.792 176.761 176.117 -0.247 0.000 1.151 348 I CA 1.373 62.528 61.300 -0.241 0.000 1.421 348 I CB 0.125 37.919 38.000 -0.344 0.000 1.079 348 I HN 0.140 nan 8.210 nan 0.000 0.431 349 D N -1.048 119.153 120.400 -0.331 0.000 2.369 349 D HA 0.087 4.727 4.640 0.000 0.000 0.211 349 D C 0.074 175.993 176.300 -0.636 0.000 1.077 349 D CA 0.365 54.089 54.000 -0.460 0.000 0.842 349 D CB 0.114 40.586 40.800 -0.546 0.000 0.947 349 D HN 0.419 nan 8.370 nan 0.000 0.509 350 H N 1.286 120.283 119.070 -0.123 0.000 2.632 350 H HA 0.274 4.830 4.556 0.000 0.000 0.258 350 H C -2.366 172.926 175.328 -0.060 0.000 1.278 350 H CA -1.804 54.194 56.048 -0.083 0.000 1.352 350 H CB 0.800 30.512 29.762 -0.084 0.000 1.418 350 H HN -0.119 nan 8.280 nan 0.000 0.513 351 P HA 0.017 nan 4.420 nan 0.000 0.264 351 P C 1.202 178.531 177.300 0.050 0.000 1.193 351 P CA 1.093 64.198 63.100 0.009 0.000 0.763 351 P CB 0.755 32.447 31.700 -0.012 0.000 0.810 352 G N 1.834 110.674 108.800 0.067 0.000 2.258 352 G HA2 -0.193 3.767 3.960 0.000 0.000 0.233 352 G HA3 -0.193 3.767 3.960 0.000 0.000 0.233 352 G C 0.062 175.058 174.900 0.160 0.000 1.006 352 G CA -0.149 45.015 45.100 0.106 0.000 0.620 352 G HN 0.573 nan 8.290 nan 0.000 0.511 353 K N 0.142 120.614 120.400 0.120 0.000 2.280 353 K HA 0.844 5.164 4.320 0.000 0.000 0.234 353 K C -0.562 176.042 176.600 0.007 0.000 1.028 353 K CA -0.853 55.511 56.287 0.127 0.000 0.882 353 K CB 1.994 34.535 32.500 0.069 0.000 1.194 353 K HN 0.222 nan 8.250 nan 0.000 0.458 354 L N 1.895 123.094 121.223 -0.041 0.000 2.376 354 L HA 0.474 4.814 4.340 0.000 0.000 0.275 354 L C -0.415 176.255 176.870 -0.334 0.000 0.987 354 L CA -0.739 53.885 54.840 -0.360 0.000 0.828 354 L CB 1.494 43.126 42.059 -0.711 0.000 1.249 354 L HN 0.471 nan 8.230 nan 0.000 0.409 355 I N 3.166 123.521 120.570 -0.359 0.000 2.317 355 I HA 0.104 4.274 4.170 0.000 0.000 0.286 355 I C 0.516 176.505 176.117 -0.212 0.000 1.119 355 I CA -0.190 60.990 61.300 -0.201 0.000 1.228 355 I CB 0.384 38.291 38.000 -0.156 0.000 1.476 355 I HN 0.558 nan 8.210 nan 0.000 0.514 356 F N 3.617 123.559 119.950 -0.014 0.000 2.186 356 F HA 0.078 4.605 4.527 0.000 0.000 0.299 356 F C 1.424 177.233 175.800 0.016 0.000 1.090 356 F CA 0.777 58.778 58.000 0.002 0.000 1.307 356 F CB 0.025 39.037 39.000 0.019 0.000 1.019 356 F HN 0.484 nan 8.300 nan 0.000 0.489 357 A N -2.220 120.713 122.820 0.188 0.000 2.567 357 A HA 0.447 4.767 4.320 0.000 0.000 0.291 357 A C -2.148 175.496 177.584 0.101 0.000 1.048 357 A CA -1.082 51.036 52.037 0.134 0.000 0.661 357 A CB -0.112 18.970 19.000 0.137 0.000 1.288 357 A HN -0.161 nan 8.150 nan 0.000 0.424 358 P HA -0.168 nan 4.420 nan 0.000 0.209 358 P C 0.236 177.554 177.300 0.030 0.000 1.167 358 P CA 1.652 64.777 63.100 0.042 0.000 0.941 358 P CB 0.152 31.855 31.700 0.005 0.000 0.787 359 D N -0.734 119.685 120.400 0.033 0.000 3.038 359 D HA 0.180 4.820 4.640 0.000 0.000 0.243 359 D C -0.392 175.937 176.300 0.048 0.000 1.245 359 D CA 0.177 54.194 54.000 0.028 0.000 0.871 359 D CB -0.680 40.130 40.800 0.017 0.000 1.089 359 D HN -0.057 nan 8.370 nan 0.000 0.464 360 L N 0.877 122.146 121.223 0.077 0.000 2.487 360 L HA 0.222 4.562 4.340 0.000 0.000 0.261 360 L C -1.522 175.468 176.870 0.199 0.000 1.223 360 L CA -0.516 54.393 54.840 0.116 0.000 0.883 360 L CB 1.124 43.251 42.059 0.113 0.000 1.065 360 L HN -0.298 nan 8.230 nan 0.000 0.488 361 V N 3.743 123.745 119.914 0.148 0.000 2.630 361 V HA 0.621 4.742 4.120 0.000 0.000 0.305 361 V C -0.008 176.211 176.094 0.208 0.000 1.046 361 V CA -0.593 61.799 62.300 0.154 0.000 0.934 361 V CB 2.062 33.910 31.823 0.043 0.000 1.003 361 V HN 0.472 nan 8.190 nan 0.000 0.451 362 L N 2.471 123.866 121.223 0.287 0.000 2.401 362 L HA 0.552 4.892 4.340 0.000 0.000 0.266 362 L C -1.025 176.036 176.870 0.318 0.000 0.991 362 L CA -0.655 54.383 54.840 0.330 0.000 0.818 362 L CB 2.541 44.938 42.059 0.563 0.000 1.321 362 L HN 0.607 nan 8.230 nan 0.000 0.413 363 D N 0.494 120.996 120.400 0.169 0.000 2.283 363 D HA 0.177 4.817 4.640 0.000 0.000 0.248 363 D C 0.931 177.148 176.300 -0.138 0.000 1.072 363 D CA -0.372 53.674 54.000 0.077 0.000 0.929 363 D CB 1.572 42.375 40.800 0.005 0.000 1.182 363 D HN 0.398 nan 8.370 nan 0.000 0.433 364 R N 1.499 121.886 120.500 -0.189 0.000 2.120 364 R HA -0.132 4.209 4.340 0.000 0.000 0.234 364 R C 0.191 176.185 176.300 -0.509 0.000 1.123 364 R CA 1.311 57.028 56.100 -0.637 0.000 0.975 364 R CB 0.076 30.263 30.300 -0.188 0.000 0.866 364 R HN 0.501 nan 8.270 nan 0.000 0.446 365 D N 0.457 120.706 120.400 -0.251 0.000 2.363 365 D HA -0.079 4.561 4.640 0.000 0.000 0.226 365 D C 0.724 176.927 176.300 -0.160 0.000 1.020 365 D CA 0.602 54.499 54.000 -0.172 0.000 0.892 365 D CB 0.207 40.950 40.800 -0.095 0.000 0.900 365 D HN 0.562 nan 8.370 nan 0.000 0.531 366 E N 0.526 120.609 120.200 -0.196 0.000 2.400 366 E HA 0.046 4.396 4.350 0.000 0.000 0.195 366 E C 1.761 178.262 176.600 -0.165 0.000 1.012 366 E CA 0.032 56.354 56.400 -0.131 0.000 0.875 366 E CB 0.212 29.873 29.700 -0.065 0.000 0.859 366 E HN 0.103 nan 8.360 nan 0.000 0.498 367 G N 1.421 110.016 108.800 -0.340 0.000 3.332 367 G HA2 -0.063 3.897 3.960 0.000 0.000 0.242 367 G HA3 -0.063 3.897 3.960 0.000 0.000 0.242 367 G C 1.100 175.886 174.900 -0.189 0.000 1.276 367 G CA -0.091 44.826 45.100 -0.305 0.000 0.988 367 G HN -0.012 nan 8.290 nan 0.000 0.517 368 K N -0.898 119.418 120.400 -0.141 0.000 2.354 368 K HA 0.268 4.588 4.320 0.000 0.000 0.194 368 K C 0.679 177.249 176.600 -0.050 0.000 1.038 368 K CA -0.072 56.161 56.287 -0.089 0.000 1.052 368 K CB 0.392 32.842 32.500 -0.083 0.000 0.861 368 K HN 0.309 nan 8.250 nan 0.000 0.535 372 G N 2.106 110.916 108.800 0.017 0.000 2.358 372 G HA2 -0.261 3.699 3.960 0.000 0.000 0.224 372 G HA3 -0.261 3.699 3.960 0.000 0.000 0.224 372 G C 1.077 175.918 174.900 -0.098 0.000 1.073 372 G CA 0.359 45.466 45.100 0.012 0.000 0.635 372 G HN 0.437 nan 8.290 nan 0.000 0.509 373 I N 1.042 121.502 120.570 -0.183 0.000 2.399 373 I HA -0.116 4.054 4.170 0.000 0.000 0.254 373 I C 2.706 178.834 176.117 0.017 0.000 1.146 373 I CA 1.918 63.118 61.300 -0.166 0.000 1.412 373 I CB -0.904 37.033 38.000 -0.105 0.000 1.076 373 I HN 0.377 nan 8.210 nan 0.000 0.432 374 L N 1.168 122.396 121.223 0.008 0.000 2.083 374 L HA -0.209 4.131 4.340 0.000 0.000 0.209 374 L C 2.558 179.483 176.870 0.090 0.000 1.083 374 L CA 1.882 56.745 54.840 0.038 0.000 0.752 374 L CB -0.645 41.401 42.059 -0.021 0.000 0.899 374 L HN 0.314 nan 8.230 nan 0.000 0.433 375 E N -0.089 120.138 120.200 0.045 0.000 2.023 375 E HA -0.272 4.079 4.350 0.000 0.000 0.196 375 E C 2.218 178.858 176.600 0.067 0.000 1.003 375 E CA 2.250 58.678 56.400 0.048 0.000 0.809 375 E CB -0.368 29.347 29.700 0.025 0.000 0.755 375 E HN 0.608 nan 8.360 nan 0.000 0.449 376 I N 0.154 120.751 120.570 0.046 0.000 2.163 376 I HA -0.244 3.926 4.170 0.000 0.000 0.243 376 I C 2.421 178.586 176.117 0.081 0.000 1.085 376 I CA 1.082 62.404 61.300 0.038 0.000 1.347 376 I CB -0.451 37.541 38.000 -0.012 0.000 1.044 376 I HN 0.180 nan 8.210 nan 0.000 0.408 377 F N 1.975 121.929 119.950 0.007 0.000 2.115 377 F HA -0.329 4.198 4.527 0.000 0.000 0.300 377 F C 2.214 178.026 175.800 0.019 0.000 1.092 377 F CA 2.007 60.027 58.000 0.033 0.000 1.245 377 F CB -0.248 38.772 39.000 0.033 0.000 0.995 377 F HN 0.150 nan 8.300 nan 0.000 0.481 378 D N -0.717 119.827 120.400 0.240 0.000 2.249 378 D HA -0.089 4.551 4.640 0.000 0.000 0.205 378 D C 2.366 178.700 176.300 0.056 0.000 0.962 378 D CA 0.875 54.963 54.000 0.147 0.000 0.860 378 D CB -0.189 40.679 40.800 0.113 0.000 0.955 378 D HN 0.352 nan 8.370 nan 0.000 0.505 379 M N 0.058 119.685 119.600 0.045 0.000 2.159 379 M HA -0.096 4.384 4.480 0.000 0.000 0.263 379 M C 2.052 178.347 176.300 -0.008 0.000 1.063 379 M CA 1.071 56.385 55.300 0.023 0.000 1.110 379 M CB -0.011 32.621 32.600 0.054 0.000 1.374 379 M HN -0.017 nan 8.290 nan 0.000 0.411 380 L N -0.668 120.528 121.223 -0.045 0.000 2.270 380 L HA -0.093 4.247 4.340 0.000 0.000 0.210 380 L C 2.177 178.987 176.870 -0.101 0.000 1.104 380 L CA 0.478 55.266 54.840 -0.088 0.000 0.804 380 L CB -0.352 41.600 42.059 -0.178 0.000 0.937 380 L HN 0.303 nan 8.230 nan 0.000 0.450 381 L N -0.482 120.682 121.223 -0.097 0.000 2.072 381 L HA -0.139 4.201 4.340 0.000 0.000 0.205 381 L C 2.881 179.734 176.870 -0.029 0.000 1.079 381 L CA 1.058 55.865 54.840 -0.055 0.000 0.752 381 L CB -0.672 41.399 42.059 0.020 0.000 0.906 381 L HN 0.241 nan 8.230 nan 0.000 0.436 382 A N 0.234 123.037 122.820 -0.029 0.000 1.841 382 A HA -0.236 4.084 4.320 0.000 0.000 0.216 382 A C 2.340 179.879 177.584 -0.076 0.000 1.199 382 A CA 2.599 54.603 52.037 -0.053 0.000 0.621 382 A CB -1.197 17.762 19.000 -0.070 0.000 0.835 382 A HN 0.393 nan 8.150 nan 0.000 0.445 383 T N 0.136 114.642 114.554 -0.081 0.000 2.653 383 T HA -0.200 4.150 4.350 0.000 0.000 0.268 383 T C 1.944 176.654 174.700 0.017 0.000 1.035 383 T CA 2.164 64.217 62.100 -0.079 0.000 1.154 383 T CB -0.936 67.939 68.868 0.012 0.000 0.862 383 T HN 0.586 nan 8.240 nan 0.000 0.441 384 T N 1.920 116.523 114.554 0.082 0.000 2.684 384 T HA -0.116 4.234 4.350 0.000 0.000 0.267 384 T C 2.426 177.178 174.700 0.086 0.000 1.036 384 T CA 1.490 63.672 62.100 0.137 0.000 1.148 384 T CB -0.535 68.346 68.868 0.023 0.000 0.863 384 T HN 0.343 nan 8.240 nan 0.000 0.436 385 S N 0.740 116.446 115.700 0.010 0.000 2.400 385 S HA -0.132 4.338 4.470 0.000 0.000 0.232 385 S C 2.135 176.723 174.600 -0.021 0.000 1.025 385 S CA 1.099 59.292 58.200 -0.012 0.000 0.993 385 S CB -0.252 62.930 63.200 -0.029 0.000 0.808 385 S HN 0.248 nan 8.310 nan 0.000 0.478 386 R N 0.991 121.451 120.500 -0.068 0.000 2.075 386 R HA 0.049 4.389 4.340 0.000 0.000 0.232 386 R C 1.627 177.866 176.300 -0.103 0.000 1.126 386 R CA 1.467 57.484 56.100 -0.139 0.000 0.963 386 R CB -1.072 29.067 30.300 -0.267 0.000 0.858 386 R HN 0.372 nan 8.270 nan 0.000 0.435 387 F N 0.398 120.355 119.950 0.012 0.000 2.186 387 F HA 0.033 4.560 4.527 0.000 0.000 0.299 387 F C 2.471 178.285 175.800 0.023 0.000 1.090 387 F CA 1.443 59.466 58.000 0.038 0.000 1.307 387 F CB -0.493 38.547 39.000 0.066 0.000 1.019 387 F HN 0.051 nan 8.300 nan 0.000 0.489 388 R N 0.650 121.246 120.500 0.161 0.000 2.082 388 R HA -0.209 4.131 4.340 0.000 0.000 0.234 388 R C 2.108 178.435 176.300 0.045 0.000 1.136 388 R CA 2.167 58.302 56.100 0.059 0.000 0.935 388 R CB -0.374 29.926 30.300 -0.000 0.000 0.842 388 R HN 0.264 nan 8.270 nan 0.000 0.430 389 E N 0.149 120.364 120.200 0.024 0.000 2.171 389 E HA -0.214 4.136 4.350 0.000 0.000 0.197 389 E C 1.907 178.523 176.600 0.026 0.000 0.997 389 E CA 1.302 57.707 56.400 0.009 0.000 0.810 389 E CB -0.084 29.608 29.700 -0.013 0.000 0.738 389 E HN 0.380 nan 8.360 nan 0.000 0.467 390 L N 0.063 121.317 121.223 0.053 0.000 2.478 390 L HA -0.001 4.339 4.340 0.000 0.000 0.223 390 L C 0.339 177.262 176.870 0.089 0.000 1.140 390 L CA 0.332 55.213 54.840 0.068 0.000 0.842 390 L CB -0.046 42.068 42.059 0.093 0.000 0.953 390 L HN 0.038 nan 8.230 nan 0.000 0.452 391 K N 0.593 121.051 120.400 0.098 0.000 3.239 391 K HA -0.182 4.138 4.320 0.000 0.000 0.270 391 K C -0.242 176.442 176.600 0.142 0.000 1.083 391 K CA -0.009 56.335 56.287 0.095 0.000 0.782 391 K CB -1.391 31.146 32.500 0.062 0.000 1.290 391 K HN 0.031 nan 8.250 nan 0.000 0.474 392 L N 2.062 123.409 121.223 0.207 0.000 2.628 392 L HA -0.084 4.256 4.340 0.000 0.000 0.274 392 L C 0.671 177.699 176.870 0.264 0.000 1.209 392 L CA 1.163 56.149 54.840 0.243 0.000 0.930 392 L CB 0.384 42.621 42.059 0.295 0.000 1.183 392 L HN 0.117 nan 8.230 nan 0.000 0.492 393 Q N 4.267 124.177 119.800 0.184 0.000 2.260 393 Q HA 0.129 4.469 4.340 0.000 0.000 0.238 393 Q C 1.124 177.211 176.000 0.145 0.000 0.948 393 Q CA -0.468 55.463 55.803 0.213 0.000 0.895 393 Q CB 0.717 29.546 28.738 0.151 0.000 1.218 393 Q HN 0.669 nan 8.270 nan 0.000 0.470 394 H N 1.249 120.410 119.070 0.152 0.000 2.319 394 H HA -0.129 4.427 4.556 0.000 0.000 0.297 394 H C 1.468 176.749 175.328 -0.079 0.000 1.097 394 H CA 1.649 57.686 56.048 -0.019 0.000 1.285 394 H CB 0.436 30.292 29.762 0.157 0.000 1.368 394 H HN 0.464 nan 8.280 nan 0.000 0.495 395 K N 0.739 121.229 120.400 0.150 0.000 2.147 395 K HA -0.145 4.175 4.320 0.000 0.000 0.205 395 K C 2.094 178.706 176.600 0.019 0.000 1.049 395 K CA 1.127 57.466 56.287 0.088 0.000 0.936 395 K CB -0.019 32.561 32.500 0.133 0.000 0.722 395 K HN 0.474 nan 8.250 nan 0.000 0.446 396 E N 0.060 120.265 120.200 0.009 0.000 2.046 396 E HA -0.198 4.152 4.350 0.000 0.000 0.190 396 E C 1.897 178.430 176.600 -0.111 0.000 0.982 396 E CA 0.997 57.389 56.400 -0.014 0.000 0.800 396 E CB -0.199 29.520 29.700 0.032 0.000 0.756 396 E HN 0.293 nan 8.360 nan 0.000 0.449 397 Y N 1.829 121.892 120.300 -0.395 0.000 2.081 397 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 397 Y C 1.896 177.534 175.900 -0.435 0.000 1.163 397 Y CA 1.554 59.272 58.100 -0.636 0.000 1.135 397 Y CB -0.460 37.127 38.460 -1.455 0.000 0.970 397 Y HN -0.059 nan 8.280 nan 0.000 0.498 398 L N -0.977 119.904 121.223 -0.569 0.000 2.042 398 L HA -0.313 4.027 4.340 0.000 0.000 0.210 398 L C 2.635 179.332 176.870 -0.289 0.000 1.076 398 L CA 1.554 56.107 54.840 -0.478 0.000 0.749 398 L CB -0.981 40.966 42.059 -0.188 0.000 0.893 398 L HN 0.359 nan 8.230 nan 0.000 0.432 399 C N -1.472 117.721 119.300 -0.178 0.000 2.457 399 C HA -0.052 4.408 4.460 0.000 0.000 0.278 399 C C 2.810 177.742 174.990 -0.097 0.000 1.309 399 C CA 0.108 59.069 59.018 -0.093 0.000 1.735 399 C CB -0.301 27.421 27.740 -0.030 0.000 1.992 399 C HN 0.331 nan 8.230 nan 0.000 0.493 400 V N 1.193 121.025 119.914 -0.136 0.000 2.358 400 V HA -0.198 3.922 4.120 0.000 0.000 0.246 400 V C 2.514 178.546 176.094 -0.103 0.000 1.047 400 V CA 1.998 64.246 62.300 -0.088 0.000 1.035 400 V CB -0.596 31.187 31.823 -0.065 0.000 0.658 400 V HN 0.567 nan 8.190 nan 0.000 0.452 401 K N 0.356 120.620 120.400 -0.226 0.000 2.147 401 K HA -0.148 4.172 4.320 0.000 0.000 0.205 401 K C 2.065 178.705 176.600 0.067 0.000 1.049 401 K CA 1.481 57.663 56.287 -0.176 0.000 0.936 401 K CB -0.263 31.962 32.500 -0.457 0.000 0.722 401 K HN 0.444 nan 8.250 nan 0.000 0.446 402 A N 0.724 123.587 122.820 0.072 0.000 1.968 402 A HA -0.079 4.242 4.320 0.000 0.000 0.217 402 A C 2.055 179.664 177.584 0.040 0.000 1.169 402 A CA 1.145 53.241 52.037 0.098 0.000 0.638 402 A CB -0.346 18.655 19.000 0.002 0.000 0.812 402 A HN 0.301 nan 8.150 nan 0.000 0.446 403 M N -0.519 119.091 119.600 0.017 0.000 2.086 403 M HA -0.116 4.364 4.480 0.000 0.000 0.261 403 M C 2.092 178.413 176.300 0.035 0.000 1.067 403 M CA 1.554 56.864 55.300 0.017 0.000 1.116 403 M CB -0.546 32.060 32.600 0.009 0.000 1.348 403 M HN 0.407 nan 8.290 nan 0.000 0.407 404 I N 0.204 120.800 120.570 0.042 0.000 2.118 404 I HA -0.336 3.834 4.170 0.000 0.000 0.241 404 I C 2.492 178.656 176.117 0.078 0.000 1.070 404 I CA 1.316 62.646 61.300 0.051 0.000 1.327 404 I CB -0.489 37.534 38.000 0.039 0.000 1.034 404 I HN 0.295 nan 8.210 nan 0.000 0.405 405 L N 0.920 122.219 121.223 0.127 0.000 1.976 405 L HA -0.202 4.138 4.340 0.000 0.000 0.209 405 L C 2.344 179.272 176.870 0.095 0.000 1.071 405 L CA 1.880 56.801 54.840 0.135 0.000 0.746 405 L CB -0.372 41.778 42.059 0.152 0.000 0.890 405 L HN 0.117 nan 8.230 nan 0.000 0.432 406 L N -0.302 120.962 121.223 0.069 0.000 2.275 406 L HA -0.115 4.225 4.340 0.000 0.000 0.215 406 L C 1.718 178.620 176.870 0.052 0.000 1.119 406 L CA 1.128 56.011 54.840 0.071 0.000 0.790 406 L CB -0.718 41.371 42.059 0.051 0.000 0.919 406 L HN 0.421 nan 8.230 nan 0.000 0.443 407 N N -0.329 118.395 118.700 0.040 0.000 2.322 407 N HA -0.079 4.661 4.740 0.000 0.000 0.194 407 N C 1.763 177.282 175.510 0.016 0.000 1.126 407 N CA 0.637 53.700 53.050 0.022 0.000 0.845 407 N CB 0.161 38.656 38.487 0.014 0.000 0.976 407 N HN 0.213 nan 8.380 nan 0.000 0.475 408 S N -2.364 113.357 115.700 0.034 0.000 2.442 408 S HA 0.043 4.513 4.470 0.000 0.000 0.236 408 S C 0.872 175.476 174.600 0.007 0.000 1.007 408 S CA 0.157 58.374 58.200 0.029 0.000 0.965 408 S CB -0.082 63.156 63.200 0.063 0.000 0.773 408 S HN 0.110 nan 8.310 nan 0.000 0.504 409 S N -1.173 114.526 115.700 -0.002 0.000 2.595 409 S HA 0.687 5.157 4.470 0.000 0.000 0.281 409 S C -0.058 174.494 174.600 -0.080 0.000 1.117 409 S CA -0.737 57.434 58.200 -0.048 0.000 0.873 409 S CB 1.795 65.001 63.200 0.010 0.000 1.108 409 S HN 0.319 nan 8.310 nan 0.000 0.477 410 M N 1.110 120.592 119.600 -0.197 0.000 2.538 410 M HA 0.219 4.699 4.480 0.000 0.000 0.259 410 M C 0.520 176.777 176.300 -0.072 0.000 1.217 410 M CA 0.345 55.555 55.300 -0.149 0.000 1.131 410 M CB 0.038 32.524 32.600 -0.190 0.000 1.382 410 M HN 0.820 nan 8.290 nan 0.000 0.520 411 Y N 1.055 121.379 120.300 0.040 0.000 2.081 411 Y HA -0.177 4.373 4.550 0.000 0.000 0.280 411 Y C -0.561 175.385 175.900 0.077 0.000 1.163 411 Y CA 1.446 59.585 58.100 0.065 0.000 1.135 411 Y CB -2.732 35.771 38.460 0.071 0.000 0.970 411 Y HN 0.247 nan 8.280 nan 0.000 0.498 412 P HA -0.097 nan 4.420 nan 0.000 0.231 412 P C 0.867 178.233 177.300 0.109 0.000 1.158 412 P CA 1.291 64.449 63.100 0.096 0.000 0.763 412 P CB 0.176 31.853 31.700 -0.038 0.000 0.805 413 L N -1.063 120.215 121.223 0.091 0.000 3.168 413 L HA 0.226 4.566 4.340 0.000 0.000 0.277 413 L C 0.459 177.373 176.870 0.073 0.000 1.245 413 L CA -0.632 54.251 54.840 0.072 0.000 1.035 413 L CB 0.017 42.102 42.059 0.043 0.000 1.399 413 L HN -0.357 nan 8.230 nan 0.000 0.580 421 D N -0.139 120.260 120.400 -0.001 0.000 2.259 421 D HA 0.041 4.681 4.640 0.000 0.000 0.216 421 D C 2.020 178.319 176.300 -0.002 0.000 0.961 421 D CA 1.648 55.643 54.000 -0.009 0.000 0.878 421 D CB 0.137 40.925 40.800 -0.019 0.000 1.009 421 D HN 0.308 nan 8.370 nan 0.000 0.490 422 S N -0.491 115.214 115.700 0.008 0.000 2.419 422 S HA -0.139 4.331 4.470 0.000 0.000 0.235 422 S C 1.933 176.548 174.600 0.024 0.000 1.019 422 S CA 1.596 59.803 58.200 0.012 0.000 0.982 422 S CB -0.123 63.096 63.200 0.032 0.000 0.789 422 S HN 0.063 nan 8.310 nan 0.000 0.490 423 S N 1.000 116.723 115.700 0.038 0.000 2.345 423 S HA 0.086 4.556 4.470 0.000 0.000 0.219 423 S C 1.939 176.560 174.600 0.035 0.000 1.031 423 S CA 0.559 58.786 58.200 0.045 0.000 0.984 423 S CB -0.359 62.872 63.200 0.053 0.000 0.874 423 S HN 0.503 nan 8.310 nan 0.000 0.451 424 R N 1.149 121.663 120.500 0.023 0.000 2.119 424 R HA -0.149 4.191 4.340 0.000 0.000 0.246 424 R C 2.315 178.632 176.300 0.029 0.000 1.146 424 R CA 1.616 57.726 56.100 0.016 0.000 0.962 424 R CB -0.213 30.081 30.300 -0.010 0.000 0.863 424 R HN 0.299 nan 8.270 nan 0.000 0.442 425 K N 0.114 120.524 120.400 0.016 0.000 2.002 425 K HA -0.175 4.145 4.320 0.000 0.000 0.209 425 K C 2.024 178.665 176.600 0.069 0.000 1.048 425 K CA 1.273 57.579 56.287 0.032 0.000 0.930 425 K CB -0.322 32.178 32.500 0.000 0.000 0.714 425 K HN 0.013 nan 8.250 nan 0.000 0.438 426 L N 1.012 122.261 121.223 0.043 0.000 2.012 426 L HA -0.201 4.139 4.340 0.000 0.000 0.210 426 L C 2.138 179.043 176.870 0.058 0.000 1.073 426 L CA 2.112 56.978 54.840 0.044 0.000 0.748 426 L CB -0.817 41.262 42.059 0.033 0.000 0.891 426 L HN 0.200 nan 8.230 nan 0.000 0.431 427 A N -1.559 121.299 122.820 0.063 0.000 1.902 427 A HA -0.318 4.003 4.320 0.000 0.000 0.217 427 A C 2.291 179.923 177.584 0.079 0.000 1.181 427 A CA 1.831 53.904 52.037 0.061 0.000 0.623 427 A CB -1.119 17.916 19.000 0.058 0.000 0.818 427 A HN 0.726 nan 8.150 nan 0.000 0.443 428 H N -0.816 118.254 119.070 0.001 0.000 2.352 428 H HA -0.123 4.433 4.556 0.000 0.000 0.299 428 H C 1.713 177.037 175.328 -0.006 0.000 1.097 428 H CA 1.885 57.931 56.048 -0.004 0.000 1.311 428 H CB -0.116 29.642 29.762 -0.007 0.000 1.377 428 H HN 0.342 nan 8.280 nan 0.000 0.504 429 L N -0.403 120.847 121.223 0.045 0.000 2.240 429 L HA 0.030 4.370 4.340 0.000 0.000 0.211 429 L C 1.906 178.758 176.870 -0.030 0.000 1.106 429 L CA 1.080 55.916 54.840 -0.007 0.000 0.793 429 L CB -0.679 41.411 42.059 0.051 0.000 0.927 429 L HN 0.400 nan 8.230 nan 0.000 0.446 430 L N -0.505 120.713 121.223 -0.009 0.000 2.209 430 L HA 0.011 4.351 4.340 0.000 0.000 0.207 430 L C 2.086 178.937 176.870 -0.031 0.000 1.094 430 L CA 1.315 56.149 54.840 -0.010 0.000 0.790 430 L CB -0.857 41.207 42.059 0.009 0.000 0.932 430 L HN 0.265 nan 8.230 nan 0.000 0.447 431 N N 0.240 118.911 118.700 -0.048 0.000 2.142 431 N HA -0.075 4.665 4.740 0.000 0.000 0.186 431 N C 1.862 177.315 175.510 -0.094 0.000 1.023 431 N CA 1.410 54.423 53.050 -0.061 0.000 0.852 431 N CB -0.345 38.105 38.487 -0.062 0.000 0.998 431 N HN 0.457 nan 8.380 nan 0.000 0.424 432 A N 0.766 123.493 122.820 -0.155 0.000 1.883 432 A HA -0.111 4.209 4.320 0.000 0.000 0.217 432 A C 2.475 180.002 177.584 -0.095 0.000 1.186 432 A CA 1.507 53.450 52.037 -0.157 0.000 0.624 432 A CB -0.842 18.033 19.000 -0.209 0.000 0.822 432 A HN 0.111 nan 8.150 nan 0.000 0.444 433 V N -0.172 119.699 119.914 -0.072 0.000 2.427 433 V HA -0.211 3.909 4.120 0.000 0.000 0.248 433 V C 2.707 178.788 176.094 -0.021 0.000 1.051 433 V CA 2.382 64.654 62.300 -0.047 0.000 1.048 433 V CB -1.274 30.526 31.823 -0.039 0.000 0.666 433 V HN 0.631 nan 8.190 nan 0.000 0.456 434 T N -0.577 113.967 114.554 -0.017 0.000 2.788 434 T HA -0.184 4.166 4.350 0.000 0.000 0.268 434 T C 1.644 176.355 174.700 0.018 0.000 1.044 434 T CA 1.545 63.647 62.100 0.003 0.000 1.139 434 T CB -0.348 68.520 68.868 -0.000 0.000 0.867 434 T HN 0.434 nan 8.240 nan 0.000 0.454 435 D N 1.294 121.694 120.400 -0.000 0.000 2.117 435 D HA 0.004 4.644 4.640 0.000 0.000 0.197 435 D C 2.363 178.702 176.300 0.064 0.000 0.987 435 D CA 1.227 55.239 54.000 0.019 0.000 0.829 435 D CB -0.407 40.377 40.800 -0.026 0.000 0.961 435 D HN 0.409 nan 8.370 nan 0.000 0.460 436 A N 0.614 123.448 122.820 0.023 0.000 1.898 436 A HA -0.117 4.203 4.320 0.000 0.000 0.216 436 A C 2.155 179.855 177.584 0.193 0.000 1.181 436 A CA 0.912 52.987 52.037 0.064 0.000 0.620 436 A CB -0.721 18.263 19.000 -0.026 0.000 0.819 436 A HN 0.245 nan 8.150 nan 0.000 0.442 437 L N 0.107 121.396 121.223 0.111 0.000 2.012 437 L HA -0.136 4.204 4.340 0.000 0.000 0.210 437 L C 2.373 179.317 176.870 0.124 0.000 1.073 437 L CA 2.023 56.928 54.840 0.107 0.000 0.748 437 L CB -0.585 41.509 42.059 0.057 0.000 0.891 437 L HN 0.154 nan 8.230 nan 0.000 0.431 438 V N -1.183 118.800 119.914 0.115 0.000 2.332 438 V HA -0.320 3.800 4.120 0.000 0.000 0.248 438 V C 2.162 178.333 176.094 0.128 0.000 1.055 438 V CA 2.091 64.450 62.300 0.098 0.000 1.038 438 V CB -1.034 30.838 31.823 0.082 0.000 0.651 438 V HN 0.801 nan 8.190 nan 0.000 0.450 439 W N 0.526 121.822 121.300 -0.006 0.000 2.333 439 W HA -0.227 4.433 4.660 0.000 0.000 0.316 439 W C 2.314 178.833 176.519 0.000 0.000 1.215 439 W CA 2.299 59.641 57.345 -0.004 0.000 1.278 439 W CB -0.526 28.929 29.460 -0.009 0.000 1.154 439 W HN 0.037 nan 8.180 nan 0.000 0.486 440 V N 1.339 121.332 119.914 0.132 0.000 2.287 440 V HA -0.348 3.772 4.120 0.000 0.000 0.248 440 V C 2.223 178.215 176.094 -0.170 0.000 1.053 440 V CA 2.311 64.558 62.300 -0.089 0.000 1.027 440 V CB -0.875 31.020 31.823 0.122 0.000 0.646 440 V HN 0.249 nan 8.190 nan 0.000 0.447 441 I N 0.194 120.724 120.570 -0.066 0.000 2.394 441 I HA -0.169 4.001 4.170 0.000 0.000 0.251 441 I C 2.463 178.521 176.117 -0.097 0.000 1.136 441 I CA 1.265 62.532 61.300 -0.055 0.000 1.425 441 I CB -0.425 37.571 38.000 -0.007 0.000 1.079 441 I HN 0.268 nan 8.210 nan 0.000 0.425 442 A N 0.300 123.038 122.820 -0.137 0.000 2.119 442 A HA -0.126 4.194 4.320 0.000 0.000 0.217 442 A C 2.166 179.631 177.584 -0.198 0.000 1.153 442 A CA 1.118 53.071 52.037 -0.141 0.000 0.692 442 A CB -0.304 18.623 19.000 -0.122 0.000 0.799 442 A HN 0.320 nan 8.150 nan 0.000 0.458 443 K N 0.397 120.616 120.400 -0.301 0.000 2.365 443 K HA -0.013 4.307 4.320 0.000 0.000 0.197 443 K C 1.812 178.302 176.600 -0.184 0.000 1.042 443 K CA 0.909 57.008 56.287 -0.314 0.000 0.987 443 K CB 0.076 32.264 32.500 -0.520 0.000 0.779 443 K HN 0.580 nan 8.250 nan 0.000 0.484 444 S N 0.284 115.903 115.700 -0.136 0.000 2.474 444 S HA -0.028 4.442 4.470 0.000 0.000 0.235 444 S C 1.450 176.012 174.600 -0.063 0.000 0.997 444 S CA 0.593 58.745 58.200 -0.080 0.000 0.949 444 S CB -0.320 62.849 63.200 -0.051 0.000 0.766 444 S HN 0.440 nan 8.310 nan 0.000 0.517 445 G N 1.806 110.562 108.800 -0.072 0.000 2.212 445 G HA2 -0.243 3.717 3.960 0.000 0.000 0.255 445 G HA3 -0.243 3.717 3.960 0.000 0.000 0.255 445 G C -0.038 174.839 174.900 -0.038 0.000 1.062 445 G CA 0.293 45.361 45.100 -0.053 0.000 0.815 445 G HN 0.869 nan 8.290 nan 0.000 0.497 446 I N -2.263 118.284 120.570 -0.037 0.000 2.924 446 I HA 0.836 5.006 4.170 0.000 0.000 0.316 446 I C 0.848 176.952 176.117 -0.023 0.000 1.014 446 I CA -0.701 60.584 61.300 -0.025 0.000 1.106 446 I CB 1.672 39.660 38.000 -0.020 0.000 1.311 446 I HN 0.213 nan 8.210 nan 0.000 0.502 447 S N 2.083 117.773 115.700 -0.016 0.000 2.552 447 S HA 0.031 4.501 4.470 0.000 0.000 0.289 447 S C 1.279 175.873 174.600 -0.011 0.000 1.304 447 S CA 0.080 58.272 58.200 -0.012 0.000 1.063 447 S CB 0.499 63.693 63.200 -0.009 0.000 0.848 447 S HN 0.787 nan 8.310 nan 0.000 0.499 448 S N 3.768 119.463 115.700 -0.009 0.000 2.413 448 S HA -0.227 4.244 4.470 0.000 0.000 0.237 448 S C 1.777 176.375 174.600 -0.004 0.000 1.044 448 S CA 1.448 59.645 58.200 -0.006 0.000 1.024 448 S CB -0.512 62.686 63.200 -0.004 0.000 0.829 448 S HN 0.848 nan 8.310 nan 0.000 0.475 449 Q N 0.661 120.459 119.800 -0.004 0.000 2.137 449 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 449 Q C 2.021 178.020 176.000 -0.003 0.000 0.960 449 Q CA 0.989 56.790 55.803 -0.003 0.000 0.847 449 Q CB -0.172 28.564 28.738 -0.003 0.000 0.915 449 Q HN 0.570 nan 8.270 nan 0.000 0.448 450 Q N 0.360 120.158 119.800 -0.004 0.000 2.119 450 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 450 Q C 2.001 178.000 176.000 -0.002 0.000 0.972 450 Q CA 1.150 56.951 55.803 -0.004 0.000 0.847 450 Q CB -0.219 28.516 28.738 -0.006 0.000 0.903 450 Q HN 0.516 nan 8.270 nan 0.000 0.433 451 Q N 0.347 120.144 119.800 -0.004 0.000 2.002 451 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 451 Q C 2.349 178.351 176.000 0.004 0.000 0.988 451 Q CA 1.715 57.516 55.803 -0.003 0.000 0.843 451 Q CB -0.126 28.608 28.738 -0.007 0.000 0.908 451 Q HN 0.250 nan 8.270 nan 0.000 0.420 452 S N 0.578 116.280 115.700 0.004 0.000 2.370 452 S HA -0.165 4.305 4.470 0.000 0.000 0.226 452 S C 1.866 176.469 174.600 0.005 0.000 1.033 452 S CA 1.218 59.421 58.200 0.005 0.000 1.011 452 S CB -0.180 63.022 63.200 0.003 0.000 0.852 452 S HN 0.294 nan 8.310 nan 0.000 0.457 453 M N 0.292 119.894 119.600 0.003 0.000 2.296 453 M HA -0.043 4.437 4.480 0.000 0.000 0.265 453 M C 2.333 178.637 176.300 0.007 0.000 1.064 453 M CA 1.052 56.354 55.300 0.003 0.000 1.109 453 M CB -0.037 32.564 32.600 0.000 0.000 1.396 453 M HN 0.171 nan 8.290 nan 0.000 0.430 454 R N -0.014 120.492 120.500 0.010 0.000 2.075 454 R HA -0.106 4.234 4.340 0.000 0.000 0.226 454 R C 2.057 178.372 176.300 0.027 0.000 1.114 454 R CA 0.921 57.033 56.100 0.019 0.000 0.972 454 R CB -0.216 30.096 30.300 0.020 0.000 0.869 454 R HN 0.278 nan 8.270 nan 0.000 0.437 455 L N 0.785 122.022 121.223 0.023 0.000 2.079 455 L HA -0.088 4.252 4.340 0.000 0.000 0.210 455 L C 2.133 179.016 176.870 0.021 0.000 1.081 455 L CA 2.163 57.019 54.840 0.026 0.000 0.752 455 L CB -0.493 41.580 42.059 0.022 0.000 0.896 455 L HN 0.210 nan 8.230 nan 0.000 0.433 456 A N -0.661 122.167 122.820 0.012 0.000 1.898 456 A HA -0.163 4.157 4.320 0.000 0.000 0.216 456 A C 2.093 179.678 177.584 0.001 0.000 1.181 456 A CA 1.577 53.617 52.037 0.004 0.000 0.620 456 A CB -0.699 18.300 19.000 -0.001 0.000 0.819 456 A HN 0.583 nan 8.150 nan 0.000 0.442 457 N N 0.213 118.915 118.700 0.005 0.000 2.188 457 N HA -0.070 4.670 4.740 0.000 0.000 0.184 457 N C 1.694 177.207 175.510 0.005 0.000 1.018 457 N CA 1.145 54.194 53.050 -0.002 0.000 0.858 457 N CB -0.401 38.086 38.487 -0.001 0.000 0.989 457 N HN 0.491 nan 8.380 nan 0.000 0.426 458 L N 0.641 121.888 121.223 0.040 0.000 2.005 458 L HA -0.071 4.269 4.340 0.000 0.000 0.207 458 L C 2.127 179.046 176.870 0.080 0.000 1.072 458 L CA 0.913 55.809 54.840 0.093 0.000 0.744 458 L CB -0.444 41.682 42.059 0.113 0.000 0.895 458 L HN 0.125 nan 8.230 nan 0.000 0.433 459 L N -1.213 120.037 121.223 0.044 0.000 2.291 459 L HA -0.161 4.179 4.340 0.000 0.000 0.214 459 L C 2.508 179.370 176.870 -0.014 0.000 1.120 459 L CA 0.769 55.624 54.840 0.025 0.000 0.799 459 L CB -0.324 41.743 42.059 0.013 0.000 0.925 459 L HN 0.355 nan 8.230 nan 0.000 0.446 460 M N -0.622 118.957 119.600 -0.035 0.000 2.296 460 M HA -0.178 4.302 4.480 0.000 0.000 0.265 460 M C 1.963 178.161 176.300 -0.169 0.000 1.064 460 M CA 1.219 56.461 55.300 -0.096 0.000 1.109 460 M CB 0.013 32.571 32.600 -0.070 0.000 1.396 460 M HN 0.194 nan 8.290 nan 0.000 0.430 461 L N 0.134 121.315 121.223 -0.071 0.000 2.362 461 L HA -0.094 4.246 4.340 0.000 0.000 0.219 461 L C 1.782 178.662 176.870 0.017 0.000 1.134 461 L CA 1.530 56.352 54.840 -0.030 0.000 0.807 461 L CB -0.657 41.306 42.059 -0.159 0.000 0.927 461 L HN 0.309 nan 8.230 nan 0.000 0.447 462 L N -2.014 119.214 121.223 0.008 0.000 2.156 462 L HA -0.127 4.213 4.340 0.000 0.000 0.208 462 L C 2.569 179.426 176.870 -0.022 0.000 1.095 462 L CA 1.026 55.889 54.840 0.038 0.000 0.770 462 L CB -0.619 41.458 42.059 0.031 0.000 0.914 462 L HN 0.222 nan 8.230 nan 0.000 0.439 463 S N -0.903 114.711 115.700 -0.143 0.000 2.383 463 S HA -0.209 4.261 4.470 0.000 0.000 0.229 463 S C 2.051 176.563 174.600 -0.147 0.000 1.030 463 S CA 1.189 59.272 58.200 -0.194 0.000 1.002 463 S CB -0.232 62.774 63.200 -0.324 0.000 0.829 463 S HN 0.464 nan 8.310 nan 0.000 0.467 464 H N 0.694 119.768 119.070 0.006 0.000 2.307 464 H HA 0.054 4.610 4.556 0.000 0.000 0.303 464 H C 2.432 177.805 175.328 0.076 0.000 1.073 464 H CA 1.570 57.628 56.048 0.016 0.000 1.338 464 H CB -1.072 28.668 29.762 -0.037 0.000 1.389 464 H HN 0.299 nan 8.280 nan 0.000 0.503 465 V N 1.387 121.417 119.914 0.193 0.000 2.231 465 V HA -0.339 3.781 4.120 0.000 0.000 0.250 465 V C 2.658 178.807 176.094 0.092 0.000 1.058 465 V CA 2.502 64.886 62.300 0.141 0.000 1.022 465 V CB -0.649 31.258 31.823 0.139 0.000 0.640 465 V HN 0.251 nan 8.190 nan 0.000 0.445 466 R N -0.551 119.992 120.500 0.071 0.000 2.127 466 R HA -0.214 4.126 4.340 0.000 0.000 0.238 466 R C 2.274 178.612 176.300 0.063 0.000 1.134 466 R CA 1.994 58.119 56.100 0.040 0.000 0.975 466 R CB -0.654 29.661 30.300 0.025 0.000 0.865 466 R HN 0.734 nan 8.270 nan 0.000 0.447 467 H N -0.404 118.676 119.070 0.015 0.000 2.293 467 H HA 0.029 4.585 4.556 0.000 0.000 0.300 467 H C 1.754 177.089 175.328 0.010 0.000 1.082 467 H CA 2.309 58.370 56.048 0.022 0.000 1.308 467 H CB -0.400 29.399 29.762 0.062 0.000 1.375 467 H HN 0.336 nan 8.280 nan 0.000 0.495 468 A N -0.509 122.370 122.820 0.098 0.000 1.917 468 A HA -0.249 4.071 4.320 0.000 0.000 0.219 468 A C 2.642 180.198 177.584 -0.047 0.000 1.182 468 A CA 2.221 54.270 52.037 0.019 0.000 0.633 468 A CB -1.359 17.669 19.000 0.047 0.000 0.819 468 A HN 0.543 nan 8.150 nan 0.000 0.448 469 S N 0.209 115.877 115.700 -0.054 0.000 2.359 469 S HA -0.253 4.217 4.470 0.000 0.000 0.223 469 S C 1.975 176.490 174.600 -0.141 0.000 1.039 469 S CA 1.875 60.004 58.200 -0.119 0.000 1.042 469 S CB -0.654 62.471 63.200 -0.125 0.000 0.915 469 S HN 0.645 nan 8.310 nan 0.000 0.439 470 N N 1.515 120.137 118.700 -0.129 0.000 2.104 470 N HA -0.056 4.684 4.740 0.000 0.000 0.190 470 N C 1.747 177.178 175.510 -0.132 0.000 1.024 470 N CA 1.179 54.147 53.050 -0.137 0.000 0.853 470 N CB -0.331 38.066 38.487 -0.150 0.000 1.008 470 N HN 0.521 nan 8.380 nan 0.000 0.424 471 K N 0.319 120.629 120.400 -0.150 0.000 2.001 471 K HA -0.012 4.308 4.320 0.000 0.000 0.208 471 K C 2.145 178.724 176.600 -0.035 0.000 1.048 471 K CA 1.169 57.397 56.287 -0.099 0.000 0.932 471 K CB -0.857 31.580 32.500 -0.106 0.000 0.715 471 K HN 0.218 nan 8.250 nan 0.000 0.437 472 G N 1.758 110.532 108.800 -0.044 0.000 2.440 472 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 472 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 472 G C 1.533 176.436 174.900 0.006 0.000 1.154 472 G CA 0.812 45.909 45.100 -0.006 0.000 0.767 472 G HN 0.088 nan 8.290 nan 0.000 0.552 473 M N 0.421 119.975 119.600 -0.076 0.000 2.117 473 M HA 0.027 4.507 4.480 0.000 0.000 0.262 473 M C 2.191 178.473 176.300 -0.030 0.000 1.065 473 M CA 1.000 56.250 55.300 -0.083 0.000 1.114 473 M CB -1.088 31.423 32.600 -0.147 0.000 1.361 473 M HN 0.449 nan 8.290 nan 0.000 0.408 474 E N -0.814 119.373 120.200 -0.022 0.000 2.023 474 E HA -0.265 4.085 4.350 0.000 0.000 0.196 474 E C 2.195 178.817 176.600 0.037 0.000 1.003 474 E CA 1.390 57.788 56.400 -0.003 0.000 0.809 474 E CB -0.326 29.370 29.700 -0.008 0.000 0.755 474 E HN 0.550 nan 8.360 nan 0.000 0.449 475 H N 0.024 119.082 119.070 -0.019 0.000 2.394 475 H HA -0.183 4.373 4.556 0.000 0.000 0.297 475 H C 2.200 177.536 175.328 0.014 0.000 1.113 475 H CA 1.506 57.555 56.048 0.001 0.000 1.277 475 H CB 0.080 29.848 29.762 0.009 0.000 1.370 475 H HN 0.200 nan 8.280 nan 0.000 0.506 476 L N 1.039 122.272 121.223 0.016 0.000 2.109 476 L HA -0.103 4.237 4.340 0.000 0.000 0.207 476 L C 2.457 179.311 176.870 -0.027 0.000 1.086 476 L CA 1.122 55.964 54.840 0.004 0.000 0.760 476 L CB -0.630 41.495 42.059 0.109 0.000 0.910 476 L HN 0.285 nan 8.230 nan 0.000 0.437 477 L N -1.251 119.953 121.223 -0.032 0.000 2.209 477 L HA -0.064 4.276 4.340 0.000 0.000 0.207 477 L C 0.874 177.716 176.870 -0.047 0.000 1.094 477 L CA 0.474 55.295 54.840 -0.032 0.000 0.790 477 L CB -0.569 41.467 42.059 -0.039 0.000 0.932 477 L HN 0.282 nan 8.230 nan 0.000 0.447 478 N N 1.020 119.676 118.700 -0.073 0.000 3.105 478 N HA 0.125 4.865 4.740 0.000 0.000 0.309 478 N C -0.158 175.279 175.510 -0.122 0.000 1.291 478 N CA 0.023 53.024 53.050 -0.081 0.000 1.153 478 N CB 0.163 38.606 38.487 -0.073 0.000 1.447 478 N HN 0.259 nan 8.380 nan 0.000 0.555 485 V N 5.217 125.145 119.914 0.024 0.000 2.628 485 V HA 0.509 4.629 4.120 0.000 0.000 0.306 485 V C -2.025 174.083 176.094 0.024 0.000 1.045 485 V CA -1.813 60.498 62.300 0.017 0.000 0.905 485 V CB 2.723 34.553 31.823 0.010 0.000 0.997 485 V HN 0.829 nan 8.190 nan 0.000 0.436 486 P HA 0.047 nan 4.420 nan 0.000 0.238 486 P C 0.987 178.283 177.300 -0.007 0.000 1.679 486 P CA 0.289 63.400 63.100 0.018 0.000 1.080 486 P CB 0.186 31.887 31.700 0.002 0.000 1.961 487 V N 1.067 120.987 119.914 0.010 0.000 2.220 487 V HA -0.291 3.829 4.120 0.000 0.000 0.246 487 V C 2.200 178.197 176.094 -0.161 0.000 1.049 487 V CA 1.857 64.108 62.300 -0.082 0.000 1.003 487 V CB -1.675 30.123 31.823 -0.041 0.000 0.634 487 V HN 0.260 nan 8.190 nan 0.000 0.444 488 Y N 1.033 121.249 120.300 -0.140 0.000 2.403 488 Y HA -0.211 4.339 4.550 0.000 0.000 0.291 488 Y C 2.035 177.883 175.900 -0.086 0.000 1.143 488 Y CA 1.780 59.813 58.100 -0.112 0.000 1.257 488 Y CB -0.372 38.157 38.460 0.115 0.000 0.984 488 Y HN 0.416 nan 8.280 nan 0.000 0.550 489 D N -0.380 119.960 120.400 -0.100 0.000 2.087 489 D HA -0.166 4.474 4.640 0.000 0.000 0.201 489 D C 2.173 178.351 176.300 -0.203 0.000 0.980 489 D CA 1.816 55.722 54.000 -0.156 0.000 0.849 489 D CB -0.305 40.468 40.800 -0.045 0.000 1.001 489 D HN 0.288 nan 8.370 nan 0.000 0.452 490 L N 0.420 121.553 121.223 -0.150 0.000 2.089 490 L HA -0.192 4.148 4.340 0.000 0.000 0.213 490 L C 2.400 179.156 176.870 -0.189 0.000 1.079 490 L CA 0.576 55.331 54.840 -0.142 0.000 0.758 490 L CB -0.570 41.421 42.059 -0.113 0.000 0.891 490 L HN 0.223 nan 8.230 nan 0.000 0.433 491 L N -0.021 121.037 121.223 -0.276 0.000 1.989 491 L HA -0.223 4.117 4.340 0.000 0.000 0.211 491 L C 2.384 179.097 176.870 -0.262 0.000 1.071 491 L CA 1.768 56.417 54.840 -0.319 0.000 0.749 491 L CB -0.568 41.178 42.059 -0.523 0.000 0.890 491 L HN 0.081 nan 8.230 nan 0.000 0.431 492 L N -0.360 120.657 121.223 -0.343 0.000 2.021 492 L HA -0.290 4.050 4.340 0.000 0.000 0.215 492 L C 2.627 179.408 176.870 -0.148 0.000 1.074 492 L CA 1.996 56.672 54.840 -0.273 0.000 0.760 492 L CB -0.832 41.003 42.059 -0.373 0.000 0.889 492 L HN 0.419 nan 8.230 nan 0.000 0.433 493 E N -0.242 119.874 120.200 -0.140 0.000 2.058 493 E HA -0.253 4.097 4.350 0.000 0.000 0.194 493 E C 2.293 178.858 176.600 -0.058 0.000 0.997 493 E CA 1.530 57.879 56.400 -0.084 0.000 0.801 493 E CB -0.183 29.469 29.700 -0.080 0.000 0.746 493 E HN 0.481 nan 8.360 nan 0.000 0.450 494 M N 0.439 119.993 119.600 -0.077 0.000 2.213 494 M HA -0.158 4.322 4.480 0.000 0.000 0.263 494 M C 2.188 178.497 176.300 0.014 0.000 1.062 494 M CA 1.167 56.439 55.300 -0.046 0.000 1.105 494 M CB -0.284 32.264 32.600 -0.086 0.000 1.385 494 M HN 0.148 nan 8.290 nan 0.000 0.417 495 L N -0.111 121.114 121.223 0.003 0.000 2.141 495 L HA -0.200 4.140 4.340 0.000 0.000 0.209 495 L C 2.197 179.128 176.870 0.103 0.000 1.094 495 L CA 1.301 56.194 54.840 0.088 0.000 0.763 495 L CB -0.985 41.094 42.059 0.033 0.000 0.908 495 L HN 0.429 nan 8.230 nan 0.000 0.437 496 N N 0.735 119.456 118.700 0.035 0.000 2.092 496 N HA -0.139 4.601 4.740 0.000 0.000 0.189 496 N C 1.939 177.462 175.510 0.022 0.000 1.040 496 N CA 1.531 54.591 53.050 0.016 0.000 0.845 496 N CB -0.134 38.350 38.487 -0.006 0.000 1.017 496 N HN 0.167 nan 8.380 nan 0.000 0.426 497 A N -0.158 122.680 122.820 0.029 0.000 1.917 497 A HA -0.253 4.067 4.320 0.000 0.000 0.219 497 A C 2.160 179.784 177.584 0.067 0.000 1.182 497 A CA 2.147 54.204 52.037 0.033 0.000 0.633 497 A CB -1.556 17.459 19.000 0.025 0.000 0.819 497 A HN 0.737 nan 8.150 nan 0.000 0.448 498 H N -0.944 118.124 119.070 -0.003 0.000 2.489 498 H HA -0.022 4.534 4.556 0.000 0.000 0.295 498 H C 1.600 176.937 175.328 0.015 0.000 1.082 498 H CA 1.814 57.869 56.048 0.012 0.000 1.295 498 H CB -0.147 29.628 29.762 0.023 0.000 1.380 498 H HN 0.154 nan 8.280 nan 0.000 0.548 499 V N -0.400 119.433 119.914 -0.136 0.000 2.949 499 V HA 0.170 4.290 4.120 0.000 0.000 0.245 499 V C 1.207 177.246 176.094 -0.092 0.000 1.086 499 V CA 0.322 62.513 62.300 -0.181 0.000 1.097 499 V CB 0.066 31.825 31.823 -0.108 0.000 0.762 499 V HN 0.191 nan 8.190 nan 0.000 0.470 500 L N 0.000 121.196 121.223 -0.044 0.000 2.949 500 L HA 0.000 4.340 4.340 0.000 0.000 0.249 500 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 500 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502