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 3ih6_1_A DATA FIRST_RESID 255 DATA SEQUENCE SNAYTVEPXX XXXXXXXXXX XGGTPLVAAX YHLPAAGSPD FVGLDLAATI DATA SEQUENCE LADTPSSRLY HALVPTKLAS GVFGFTXDQL DPGLAXFGAQ LQPGXDQDKA DATA SEQUENCE LQTLTATLES LSSKPFSQEE LERARSKWLT AWQQTYADPE KVGVALSEAI DATA SEQUENCE ASGDWRLFFL QRDRVREAKL DDVQRAAVAY LVRSNRTEGR YIP 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 255 S HA 0.000 nan 4.470 nan 0.000 0.327 255 S C 0.000 174.650 174.600 0.083 0.000 1.055 255 S CA 0.000 58.249 58.200 0.082 0.000 1.107 255 S CB 0.000 63.265 63.200 0.109 0.000 0.593 256 N N 0.579 119.317 118.700 0.063 0.000 2.352 256 N HA 0.728 5.468 4.740 0.001 0.000 0.291 256 N C -1.301 174.166 175.510 -0.071 0.000 1.040 256 N CA -0.418 52.681 53.050 0.082 0.000 0.864 256 N CB 2.117 40.789 38.487 0.309 0.000 1.440 256 N HN 1.098 nan 8.380 nan 0.000 0.483 257 A N 2.171 124.777 122.820 -0.357 0.000 2.427 257 A HA 0.615 4.936 4.320 0.001 0.000 0.298 257 A C -1.988 175.531 177.584 -0.108 0.000 1.036 257 A CA -0.557 51.386 52.037 -0.156 0.000 0.701 257 A CB 1.438 20.375 19.000 -0.105 0.000 1.250 257 A HN 0.709 nan 8.150 nan 0.000 0.412 258 Y N 1.546 121.853 120.300 0.011 0.000 2.332 258 Y HA 0.510 5.060 4.550 0.001 0.000 0.325 258 Y C -0.605 175.381 175.900 0.143 0.000 1.054 258 Y CA -0.278 57.907 58.100 0.141 0.000 1.119 258 Y CB 2.142 40.726 38.460 0.206 0.000 1.168 258 Y HN 0.626 nan 8.280 nan 0.000 0.439 259 T N 5.521 120.368 114.554 0.488 0.000 2.847 259 T HA 0.500 4.850 4.350 0.001 0.000 0.291 259 T C -1.005 173.974 174.700 0.465 0.000 0.998 259 T CA -0.559 61.762 62.100 0.368 0.000 0.967 259 T CB 1.315 70.334 68.868 0.251 0.000 0.954 259 T HN 0.290 nan 8.240 nan 0.000 0.441 260 V N 3.447 123.588 119.914 0.378 0.000 2.667 260 V HA 0.440 4.561 4.120 0.001 0.000 0.308 260 V C 0.310 176.599 176.094 0.324 0.000 1.048 260 V CA -1.220 61.274 62.300 0.324 0.000 0.928 260 V CB 1.936 33.888 31.823 0.215 0.000 1.004 260 V HN 0.975 nan 8.190 nan 0.000 0.444 261 E N 4.754 125.113 120.200 0.266 0.000 2.390 261 E HA 0.401 4.751 4.350 0.001 0.000 0.261 261 E C -2.253 174.429 176.600 0.136 0.000 1.076 261 E CA -1.299 55.240 56.400 0.232 0.000 0.905 261 E CB -0.144 29.638 29.700 0.137 0.000 0.984 261 E HN 0.480 nan 8.360 nan 0.000 0.427 277 G N 0.116 108.903 108.800 -0.022 0.000 2.992 277 G HA2 0.421 4.381 3.960 0.001 0.000 0.195 277 G HA3 0.421 4.381 3.960 0.001 0.000 0.195 277 G C -0.090 174.826 174.900 0.027 0.000 2.032 277 G CA 1.101 46.208 45.100 0.012 0.000 0.831 277 G HN 0.537 nan 8.290 nan 0.000 0.647 278 T N 3.480 118.070 114.554 0.060 0.000 2.853 278 T HA 0.503 4.853 4.350 0.001 0.000 0.317 278 T C -2.551 172.206 174.700 0.094 0.000 1.059 278 T CA -0.860 61.294 62.100 0.089 0.000 0.954 278 T CB 1.861 70.808 68.868 0.133 0.000 0.994 278 T HN 0.181 nan 8.240 nan 0.000 0.479 279 P HA 0.498 nan 4.420 nan 0.000 0.274 279 P C -1.035 176.351 177.300 0.143 0.000 1.231 279 P CA -0.620 62.492 63.100 0.021 0.000 0.790 279 P CB 1.003 32.690 31.700 -0.022 0.000 0.951 280 L N 1.274 122.628 121.223 0.218 0.000 2.393 280 L HA 0.577 4.918 4.340 0.001 0.000 0.260 280 L C 0.008 177.004 176.870 0.210 0.000 1.002 280 L CA -0.968 54.024 54.840 0.254 0.000 0.818 280 L CB 2.130 44.420 42.059 0.385 0.000 1.369 280 L HN 0.247 nan 8.230 nan 0.000 0.412 281 V N -1.084 118.921 119.914 0.152 0.000 2.864 281 V HA 1.077 5.197 4.120 0.001 0.000 0.314 281 V C -0.511 175.651 176.094 0.114 0.000 1.073 281 V CA -0.660 61.708 62.300 0.113 0.000 0.956 281 V CB 1.570 33.424 31.823 0.053 0.000 1.023 281 V HN 0.961 nan 8.190 nan 0.000 0.435 282 A N 1.817 124.714 122.820 0.128 0.000 2.556 282 A HA 1.079 5.399 4.320 0.001 0.000 0.294 282 A C -0.325 177.333 177.584 0.124 0.000 1.091 282 A CA -0.232 51.896 52.037 0.152 0.000 0.704 282 A CB 1.745 20.907 19.000 0.270 0.000 1.300 282 A HN 2.379 nan 8.150 nan 0.000 0.406 286 H N 3.378 122.616 119.070 0.280 0.000 2.803 286 H HA 0.329 4.885 4.556 0.001 0.000 0.330 286 H C -0.318 175.149 175.328 0.232 0.000 1.057 286 H CA -0.415 55.766 56.048 0.222 0.000 1.458 286 H CB 0.932 30.810 29.762 0.193 0.000 1.470 286 H HN 0.334 nan 8.280 nan 0.000 0.560 287 L N 5.567 126.919 121.223 0.215 0.000 2.453 287 L HA 0.184 4.524 4.340 0.001 0.000 0.261 287 L C -1.605 175.280 176.870 0.025 0.000 1.179 287 L CA -1.940 52.930 54.840 0.049 0.000 0.813 287 L CB 0.244 42.358 42.059 0.092 0.000 1.110 287 L HN 0.507 nan 8.230 nan 0.000 0.466 288 P HA 0.109 nan 4.420 nan 0.000 0.274 288 P C -0.863 176.517 177.300 0.132 0.000 1.256 288 P CA -0.555 62.503 63.100 -0.069 0.000 0.795 288 P CB 0.489 32.001 31.700 -0.312 0.000 1.038 289 A N 0.781 123.665 122.820 0.106 0.000 2.587 289 A HA 0.218 4.539 4.320 0.001 0.000 0.233 289 A C 1.760 179.323 177.584 -0.034 0.000 1.049 289 A CA 0.524 52.586 52.037 0.041 0.000 0.754 289 A CB -0.718 18.300 19.000 0.030 0.000 0.977 289 A HN 0.609 nan 8.150 nan 0.000 0.509 290 A N 2.381 125.025 122.820 -0.293 0.000 2.024 290 A HA 0.077 4.397 4.320 0.001 0.000 0.220 290 A C 1.947 179.316 177.584 -0.358 0.000 1.164 290 A CA 2.101 53.673 52.037 -0.773 0.000 0.643 290 A CB -0.621 17.933 19.000 -0.743 0.000 0.806 290 A HN 1.518 nan 8.150 nan 0.000 0.451 291 G N -1.088 107.616 108.800 -0.160 0.000 3.088 291 G HA2 0.269 4.229 3.960 0.001 0.000 0.217 291 G HA3 0.269 4.229 3.960 0.001 0.000 0.217 291 G C 0.725 175.611 174.900 -0.024 0.000 1.159 291 G CA 0.727 45.778 45.100 -0.083 0.000 0.760 291 G HN 0.575 nan 8.290 nan 0.000 0.550 292 S N 1.435 117.142 115.700 0.011 0.000 2.562 292 S HA 0.258 4.728 4.470 0.001 0.000 0.281 292 S C -0.729 173.911 174.600 0.067 0.000 1.333 292 S CA -0.904 57.329 58.200 0.055 0.000 1.052 292 S CB 1.622 64.876 63.200 0.091 0.000 0.884 292 S HN 0.057 nan 8.310 nan 0.000 0.506 293 P HA 0.077 nan 4.420 nan 0.000 0.242 293 P C -0.006 177.324 177.300 0.049 0.000 1.197 293 P CA 0.530 63.653 63.100 0.037 0.000 0.765 293 P CB 0.064 31.778 31.700 0.023 0.000 0.936 294 D N -1.600 118.845 120.400 0.075 0.000 2.389 294 D HA 0.025 4.666 4.640 0.001 0.000 0.206 294 D C 1.455 177.746 176.300 -0.016 0.000 1.055 294 D CA -0.019 54.011 54.000 0.050 0.000 0.856 294 D CB -0.398 40.475 40.800 0.121 0.000 0.957 294 D HN 0.102 nan 8.370 nan 0.000 0.509 295 F N 1.912 121.805 119.950 -0.096 0.000 2.069 295 F HA -0.236 4.291 4.527 0.001 0.000 0.298 295 F C 2.220 177.983 175.800 -0.062 0.000 1.113 295 F CA 1.233 59.179 58.000 -0.091 0.000 1.214 295 F CB -0.270 38.699 39.000 -0.051 0.000 0.978 295 F HN -0.255 nan 8.300 nan 0.000 0.474 296 V N 0.460 120.414 119.914 0.067 0.000 2.332 296 V HA -0.295 3.825 4.120 0.001 0.000 0.248 296 V C 2.704 178.692 176.094 -0.176 0.000 1.055 296 V CA 1.998 64.243 62.300 -0.092 0.000 1.038 296 V CB -1.571 30.158 31.823 -0.157 0.000 0.651 296 V HN 0.601 nan 8.190 nan 0.000 0.450 297 G N -0.466 108.263 108.800 -0.118 0.000 2.491 297 G HA2 -0.289 3.672 3.960 0.001 0.000 0.218 297 G HA3 -0.289 3.672 3.960 0.001 0.000 0.218 297 G C 1.582 176.434 174.900 -0.079 0.000 1.180 297 G CA 1.317 46.371 45.100 -0.077 0.000 0.774 297 G HN 0.481 nan 8.290 nan 0.000 0.562 298 L N 0.128 121.267 121.223 -0.140 0.000 2.156 298 L HA 0.008 4.349 4.340 0.001 0.000 0.208 298 L C 2.552 179.335 176.870 -0.146 0.000 1.095 298 L CA 1.050 55.814 54.840 -0.127 0.000 0.770 298 L CB -0.230 41.703 42.059 -0.209 0.000 0.914 298 L HN 0.154 nan 8.230 nan 0.000 0.439 299 D N 0.253 120.501 120.400 -0.253 0.000 2.104 299 D HA -0.202 4.439 4.640 0.001 0.000 0.194 299 D C 2.218 178.521 176.300 0.005 0.000 0.994 299 D CA 1.559 55.496 54.000 -0.106 0.000 0.830 299 D CB 0.059 40.849 40.800 -0.017 0.000 0.959 299 D HN 0.253 nan 8.370 nan 0.000 0.452 300 L N 0.251 121.436 121.223 -0.064 0.000 2.072 300 L HA -0.061 4.279 4.340 0.001 0.000 0.205 300 L C 2.748 179.539 176.870 -0.132 0.000 1.079 300 L CA 1.008 55.801 54.840 -0.078 0.000 0.752 300 L CB -0.436 41.529 42.059 -0.157 0.000 0.906 300 L HN -0.024 nan 8.230 nan 0.000 0.436 301 A N 0.242 122.986 122.820 -0.126 0.000 1.940 301 A HA -0.195 4.125 4.320 0.001 0.000 0.219 301 A C 2.544 180.113 177.584 -0.025 0.000 1.176 301 A CA 1.750 53.685 52.037 -0.169 0.000 0.631 301 A CB -0.679 18.396 19.000 0.125 0.000 0.814 301 A HN 0.401 nan 8.150 nan 0.000 0.446 302 A N -0.874 122.013 122.820 0.110 0.000 1.902 302 A HA -0.105 4.215 4.320 0.001 0.000 0.217 302 A C 2.304 179.961 177.584 0.121 0.000 1.181 302 A CA 2.342 54.533 52.037 0.256 0.000 0.623 302 A CB -1.324 17.753 19.000 0.128 0.000 0.818 302 A HN 0.444 nan 8.150 nan 0.000 0.443 303 T N 0.630 115.200 114.554 0.027 0.000 2.652 303 T HA -0.159 4.192 4.350 0.001 0.000 0.267 303 T C 1.782 176.458 174.700 -0.040 0.000 1.039 303 T CA 1.728 63.826 62.100 -0.003 0.000 1.153 303 T CB -0.498 68.373 68.868 0.005 0.000 0.863 303 T HN 0.467 nan 8.240 nan 0.000 0.428 304 I N 0.581 121.070 120.570 -0.135 0.000 2.286 304 I HA -0.113 4.057 4.170 0.001 0.000 0.248 304 I C 2.192 178.270 176.117 -0.066 0.000 1.115 304 I CA 1.156 62.346 61.300 -0.183 0.000 1.392 304 I CB -0.428 37.261 38.000 -0.519 0.000 1.065 304 I HN 0.188 nan 8.210 nan 0.000 0.418 305 L N 0.132 121.344 121.223 -0.019 0.000 2.179 305 L HA -0.035 4.305 4.340 0.001 0.000 0.208 305 L C 2.224 179.128 176.870 0.056 0.000 1.096 305 L CA 1.168 56.021 54.840 0.022 0.000 0.779 305 L CB -0.270 41.756 42.059 -0.056 0.000 0.922 305 L HN 0.247 nan 8.230 nan 0.000 0.443 306 A N -2.413 120.462 122.820 0.091 0.000 2.427 306 A HA 0.098 4.419 4.320 0.001 0.000 0.225 306 A C 0.047 177.671 177.584 0.067 0.000 1.257 306 A CA -0.246 51.848 52.037 0.095 0.000 0.985 306 A CB 0.240 19.311 19.000 0.118 0.000 1.136 306 A HN 0.183 nan 8.150 nan 0.000 0.538 307 D N 1.681 122.102 120.400 0.035 0.000 2.249 307 D HA 0.480 5.120 4.640 0.001 0.000 0.246 307 D C 0.268 176.561 176.300 -0.011 0.000 1.114 307 D CA 1.651 55.662 54.000 0.018 0.000 0.854 307 D CB 0.506 41.310 40.800 0.007 0.000 1.132 307 D HN 0.681 nan 8.370 nan 0.000 0.461 308 T N 0.713 115.242 114.554 -0.042 0.000 0.541 308 T HA -0.123 4.228 4.350 0.001 0.000 0.774 308 T C -2.121 172.385 174.700 -0.323 0.000 0.992 308 T CA -0.409 61.610 62.100 -0.136 0.000 4.077 308 T CB -1.394 67.420 68.868 -0.090 0.000 2.303 308 T HN 0.287 nan 8.240 nan 0.000 0.398 309 P HA -0.018 nan 4.420 nan 0.000 0.221 309 P C 1.656 178.787 177.300 -0.281 0.000 1.145 309 P CA 1.562 64.090 63.100 -0.952 0.000 0.795 309 P CB -0.197 31.107 31.700 -0.660 0.000 0.775 310 S N -1.944 113.693 115.700 -0.105 0.000 2.603 310 S HA 0.041 4.511 4.470 0.001 0.000 0.220 310 S C 0.932 175.575 174.600 0.072 0.000 0.967 310 S CA -0.280 57.946 58.200 0.042 0.000 0.920 310 S CB -1.170 62.038 63.200 0.014 0.000 0.773 310 S HN 0.182 nan 8.310 nan 0.000 0.529 311 S N 1.684 117.419 115.700 0.059 0.000 2.579 311 S HA 0.323 4.793 4.470 0.001 0.000 0.275 311 S C 1.244 175.931 174.600 0.145 0.000 1.345 311 S CA -0.865 57.384 58.200 0.082 0.000 1.031 311 S CB 0.748 64.000 63.200 0.087 0.000 0.892 311 S HN 0.197 nan 8.310 nan 0.000 0.529 312 R N 1.456 122.015 120.500 0.099 0.000 2.083 312 R HA -0.031 4.310 4.340 0.001 0.000 0.237 312 R C 2.113 178.471 176.300 0.095 0.000 1.137 312 R CA 1.552 57.705 56.100 0.088 0.000 0.951 312 R CB -1.745 28.589 30.300 0.056 0.000 0.851 312 R HN 0.777 nan 8.270 nan 0.000 0.434 313 L N -0.887 120.375 121.223 0.065 0.000 2.093 313 L HA -0.157 4.183 4.340 0.001 0.000 0.208 313 L C 2.470 179.391 176.870 0.084 0.000 1.085 313 L CA 1.207 56.069 54.840 0.036 0.000 0.755 313 L CB -0.562 41.489 42.059 -0.013 0.000 0.904 313 L HN 0.100 nan 8.230 nan 0.000 0.435 314 Y N -0.471 119.846 120.300 0.028 0.000 2.181 314 Y HA -0.307 4.243 4.550 0.001 0.000 0.288 314 Y C 2.929 178.846 175.900 0.029 0.000 1.146 314 Y CA 1.752 59.868 58.100 0.027 0.000 1.164 314 Y CB -0.124 38.360 38.460 0.039 0.000 0.982 314 Y HN 0.169 nan 8.280 nan 0.000 0.515 315 H N -0.459 118.750 119.070 0.231 0.000 2.389 315 H HA -0.066 4.490 4.556 0.001 0.000 0.299 315 H C 2.143 177.497 175.328 0.042 0.000 1.081 315 H CA 1.357 57.493 56.048 0.148 0.000 1.345 315 H CB -0.103 29.726 29.762 0.111 0.000 1.393 315 H HN 0.485 nan 8.280 nan 0.000 0.520 316 A N 0.200 123.114 122.820 0.156 0.000 2.014 316 A HA 0.001 4.321 4.320 0.001 0.000 0.218 316 A C 2.506 180.084 177.584 -0.010 0.000 1.163 316 A CA 0.820 52.900 52.037 0.071 0.000 0.652 316 A CB -0.271 18.751 19.000 0.037 0.000 0.808 316 A HN 0.372 nan 8.150 nan 0.000 0.449 317 L N -1.800 119.385 121.223 -0.063 0.000 2.537 317 L HA 0.089 4.430 4.340 0.001 0.000 0.224 317 L C 2.042 178.804 176.870 -0.180 0.000 1.065 317 L CA 0.148 54.922 54.840 -0.110 0.000 0.860 317 L CB 0.238 42.229 42.059 -0.113 0.000 1.086 317 L HN 0.168 nan 8.230 nan 0.000 0.482 318 V N 0.053 119.784 119.914 -0.304 0.000 2.436 318 V HA 0.032 4.153 4.120 0.001 0.000 0.240 318 V C -0.548 175.397 176.094 -0.249 0.000 1.040 318 V CA 1.004 63.057 62.300 -0.412 0.000 1.052 318 V CB -1.049 30.169 31.823 -1.008 0.000 0.707 318 V HN 0.203 nan 8.190 nan 0.000 0.469 319 P HA -0.138 nan 4.420 nan 0.000 0.218 319 P C 1.714 178.958 177.300 -0.093 0.000 1.148 319 P CA 2.026 65.046 63.100 -0.134 0.000 0.822 319 P CB -0.213 31.373 31.700 -0.189 0.000 0.784 320 T N -4.735 109.765 114.554 -0.090 0.000 3.113 320 T HA 0.114 4.464 4.350 0.001 0.000 0.256 320 T C 0.820 175.488 174.700 -0.053 0.000 1.131 320 T CA 0.232 62.300 62.100 -0.054 0.000 1.074 320 T CB -0.684 68.161 68.868 -0.038 0.000 0.944 320 T HN -0.107 nan 8.240 nan 0.000 0.516 321 K N -0.343 120.013 120.400 -0.073 0.000 3.339 321 K HA -0.099 4.222 4.320 0.001 0.000 0.299 321 K C 0.652 177.220 176.600 -0.053 0.000 1.270 321 K CA 0.717 56.968 56.287 -0.061 0.000 0.875 321 K CB -2.400 30.076 32.500 -0.039 0.000 1.298 321 K HN 0.496 nan 8.250 nan 0.000 0.485 322 L N -1.491 119.695 121.223 -0.061 0.000 2.558 322 L HA 0.338 4.678 4.340 0.001 0.000 0.225 322 L C 0.826 177.666 176.870 -0.050 0.000 1.128 322 L CA 0.505 55.317 54.840 -0.048 0.000 0.868 322 L CB 0.041 42.074 42.059 -0.043 0.000 1.006 322 L HN 0.314 nan 8.230 nan 0.000 0.454 323 A N -1.424 121.352 122.820 -0.072 0.000 2.608 323 A HA 0.569 4.889 4.320 0.001 0.000 0.292 323 A C 0.185 177.718 177.584 -0.084 0.000 1.066 323 A CA -0.369 51.629 52.037 -0.065 0.000 0.676 323 A CB 1.159 20.111 19.000 -0.080 0.000 1.277 323 A HN -0.125 nan 8.150 nan 0.000 0.413 324 S N -0.532 115.150 115.700 -0.031 0.000 2.503 324 S HA 0.468 4.938 4.470 0.001 0.000 0.215 324 S C 0.775 175.384 174.600 0.015 0.000 1.003 324 S CA 0.683 58.877 58.200 -0.011 0.000 0.910 324 S CB 0.363 63.588 63.200 0.042 0.000 0.790 324 S HN 1.673 nan 8.310 nan 0.000 0.514 325 G N 0.732 109.560 108.800 0.046 0.000 2.623 325 G HA2 0.564 4.524 3.960 0.001 0.000 0.290 325 G HA3 0.564 4.524 3.960 0.001 0.000 0.290 325 G C -1.431 173.512 174.900 0.072 0.000 1.437 325 G CA -0.294 44.888 45.100 0.136 0.000 0.798 325 G HN 0.440 nan 8.290 nan 0.000 0.488 326 V N -1.851 118.123 119.914 0.099 0.000 3.130 326 V HA 0.988 5.108 4.120 0.001 0.000 0.310 326 V C -0.771 175.238 176.094 -0.142 0.000 1.158 326 V CA -1.272 60.965 62.300 -0.104 0.000 1.029 326 V CB 1.423 33.212 31.823 -0.057 0.000 1.057 326 V HN 1.533 nan 8.190 nan 0.000 0.436 327 F N -0.854 118.954 119.950 -0.236 0.000 2.662 327 F HA 1.047 5.575 4.527 0.000 0.000 0.312 327 F C -0.144 175.490 175.800 -0.278 0.000 1.113 327 F CA -0.498 57.252 58.000 -0.417 0.000 0.951 327 F CB 1.813 40.312 39.000 -0.835 0.000 1.344 327 F HN 1.025 nan 8.300 nan 0.000 0.462 328 G N 1.298 109.907 108.800 -0.318 0.000 2.659 328 G HA2 0.591 4.551 3.960 0.001 0.000 0.291 328 G HA3 0.591 4.551 3.960 0.001 0.000 0.291 328 G C -2.309 172.094 174.900 -0.828 0.000 1.379 328 G CA -0.703 44.153 45.100 -0.408 0.000 1.254 328 G HN 0.577 nan 8.290 nan 0.000 0.590 329 F N 1.184 120.994 119.950 -0.234 0.000 2.563 329 F HA 0.759 5.286 4.527 0.001 0.000 0.316 329 F C 0.801 176.476 175.800 -0.208 0.000 1.076 329 F CA -0.747 57.164 58.000 -0.148 0.000 0.921 329 F CB 2.910 41.858 39.000 -0.086 0.000 1.209 329 F HN 0.586 nan 8.300 nan 0.000 0.462 333 Q N 0.739 120.573 119.800 0.057 0.000 2.515 333 Q HA 0.311 4.652 4.340 0.001 0.000 0.212 333 Q C 0.941 176.944 176.000 0.006 0.000 0.970 333 Q CA 0.726 56.541 55.803 0.020 0.000 0.941 333 Q CB -0.616 28.128 28.738 0.009 0.000 0.998 333 Q HN 0.484 nan 8.270 nan 0.000 0.518 334 L N 0.215 121.444 121.223 0.010 0.000 2.375 334 L HA 0.500 4.841 4.340 0.001 0.000 0.268 334 L C -0.710 176.150 176.870 -0.017 0.000 1.058 334 L CA -0.969 53.866 54.840 -0.008 0.000 0.803 334 L CB 1.882 43.934 42.059 -0.012 0.000 1.212 334 L HN 0.168 nan 8.230 nan 0.000 0.451 335 D N 2.253 122.636 120.400 -0.027 0.000 2.440 335 D HA 0.381 5.021 4.640 0.001 0.000 0.252 335 D C -2.235 174.031 176.300 -0.057 0.000 1.180 335 D CA -1.002 52.975 54.000 -0.038 0.000 0.894 335 D CB 1.182 41.971 40.800 -0.019 0.000 1.111 335 D HN 0.235 nan 8.370 nan 0.000 0.544 336 P HA 0.465 nan 4.420 nan 0.000 0.286 336 P C 0.340 177.532 177.300 -0.179 0.000 1.261 336 P CA -0.595 62.381 63.100 -0.206 0.000 0.821 336 P CB 1.080 32.486 31.700 -0.490 0.000 1.013 337 G N 1.590 110.346 108.800 -0.074 0.000 2.414 337 G HA2 0.409 4.369 3.960 0.001 0.000 0.236 337 G HA3 0.409 4.369 3.960 0.001 0.000 0.236 337 G C -0.610 174.299 174.900 0.016 0.000 1.293 337 G CA -0.354 44.759 45.100 0.021 0.000 0.869 337 G HN 0.481 nan 8.290 nan 0.000 0.556 338 L N 0.940 122.202 121.223 0.064 0.000 2.388 338 L HA 0.698 5.038 4.340 0.001 0.000 0.264 338 L C 0.508 177.433 176.870 0.091 0.000 0.998 338 L CA -1.096 53.810 54.840 0.109 0.000 0.817 338 L CB 2.103 44.224 42.059 0.104 0.000 1.338 338 L HN 0.689 nan 8.230 nan 0.000 0.414 342 G N 0.020 108.412 108.800 -0.679 0.000 2.488 342 G HA2 0.879 4.840 3.960 0.001 0.000 0.301 342 G HA3 0.879 4.840 3.960 0.001 0.000 0.301 342 G C -2.372 171.878 174.900 -1.083 0.000 1.339 342 G CA -0.229 44.231 45.100 -1.067 0.000 0.803 342 G HN 1.270 nan 8.290 nan 0.000 0.482 343 A N -0.564 121.897 122.820 -0.598 0.000 2.520 343 A HA 0.788 5.108 4.320 0.001 0.000 0.298 343 A C -0.777 176.800 177.584 -0.011 0.000 1.051 343 A CA -0.431 51.438 52.037 -0.279 0.000 0.690 343 A CB 1.984 20.891 19.000 -0.154 0.000 1.281 343 A HN 0.741 nan 8.150 nan 0.000 0.402 344 Q N 1.223 121.086 119.800 0.106 0.000 2.278 344 Q HA 0.596 4.936 4.340 0.001 0.000 0.257 344 Q C -1.562 174.506 176.000 0.112 0.000 0.928 344 Q CA -0.539 55.390 55.803 0.209 0.000 0.932 344 Q CB 0.846 29.784 28.738 0.334 0.000 1.221 344 Q HN 0.629 nan 8.270 nan 0.000 0.434 345 L N 2.328 123.610 121.223 0.099 0.000 2.303 345 L HA 0.393 4.734 4.340 0.001 0.000 0.266 345 L C -0.141 176.760 176.870 0.051 0.000 1.011 345 L CA -0.630 54.241 54.840 0.052 0.000 0.818 345 L CB 1.711 43.791 42.059 0.035 0.000 1.326 345 L HN 0.617 nan 8.230 nan 0.000 0.435 346 Q N 1.518 121.336 119.800 0.029 0.000 2.354 346 Q HA 0.259 4.599 4.340 0.001 0.000 0.244 346 Q C -1.442 174.568 176.000 0.017 0.000 0.969 346 Q CA -0.739 55.079 55.803 0.024 0.000 0.885 346 Q CB 0.072 28.818 28.738 0.014 0.000 1.241 346 Q HN 0.612 nan 8.270 nan 0.000 0.461 347 P HA -0.164 nan 4.420 nan 0.000 0.218 347 P C 0.622 177.922 177.300 -0.001 0.000 1.154 347 P CA 2.109 65.212 63.100 0.005 0.000 0.872 347 P CB -0.163 31.540 31.700 0.006 0.000 0.790 351 Q N 1.363 121.162 119.800 -0.003 0.000 2.083 351 Q HA -0.055 4.286 4.340 0.001 0.000 0.198 351 Q C 0.873 176.875 176.000 0.003 0.000 0.969 351 Q CA 1.218 57.023 55.803 0.003 0.000 0.838 351 Q CB 0.316 29.057 28.738 0.005 0.000 0.900 351 Q HN 0.505 nan 8.270 nan 0.000 0.436 352 D N 0.824 121.225 120.400 0.001 0.000 2.123 352 D HA -0.189 4.451 4.640 0.001 0.000 0.196 352 D C 1.651 177.950 176.300 -0.001 0.000 0.992 352 D CA 1.218 55.219 54.000 0.001 0.000 0.833 352 D CB -0.118 40.682 40.800 -0.000 0.000 0.954 352 D HN 0.166 nan 8.370 nan 0.000 0.455 353 K N 0.908 121.305 120.400 -0.004 0.000 2.026 353 K HA -0.099 4.222 4.320 0.001 0.000 0.208 353 K C 2.115 178.709 176.600 -0.011 0.000 1.048 353 K CA 1.344 57.627 56.287 -0.008 0.000 0.929 353 K CB -0.097 32.397 32.500 -0.009 0.000 0.713 353 K HN 0.014 nan 8.250 nan 0.000 0.439 354 A N 1.209 124.022 122.820 -0.012 0.000 1.917 354 A HA -0.185 4.136 4.320 0.001 0.000 0.219 354 A C 2.059 179.634 177.584 -0.016 0.000 1.182 354 A CA 1.583 53.609 52.037 -0.019 0.000 0.633 354 A CB -0.695 18.294 19.000 -0.019 0.000 0.819 354 A HN 0.400 nan 8.150 nan 0.000 0.448 355 L N -0.665 120.555 121.223 -0.004 0.000 2.109 355 L HA -0.054 4.286 4.340 0.001 0.000 0.207 355 L C 2.952 179.825 176.870 0.006 0.000 1.086 355 L CA 2.663 57.505 54.840 0.004 0.000 0.760 355 L CB -1.268 40.799 42.059 0.014 0.000 0.910 355 L HN 0.538 nan 8.230 nan 0.000 0.437 356 Q N -1.530 118.271 119.800 0.002 0.000 2.084 356 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 356 Q C 2.131 178.129 176.000 -0.003 0.000 0.978 356 Q CA 2.403 58.206 55.803 0.001 0.000 0.844 356 Q CB -1.766 26.971 28.738 -0.002 0.000 0.898 356 Q HN 0.616 nan 8.270 nan 0.000 0.426 357 T N 0.756 115.304 114.554 -0.010 0.000 2.812 357 T HA -0.030 4.320 4.350 0.001 0.000 0.264 357 T C 2.002 176.688 174.700 -0.023 0.000 1.042 357 T CA 1.162 63.253 62.100 -0.016 0.000 1.140 357 T CB -0.289 68.567 68.868 -0.020 0.000 0.870 357 T HN 0.467 nan 8.240 nan 0.000 0.445 358 L N 1.653 122.861 121.223 -0.024 0.000 2.017 358 L HA -0.144 4.196 4.340 0.001 0.000 0.208 358 L C 2.771 179.630 176.870 -0.019 0.000 1.073 358 L CA 2.167 56.987 54.840 -0.032 0.000 0.745 358 L CB -0.961 41.082 42.059 -0.027 0.000 0.894 358 L HN 0.408 nan 8.230 nan 0.000 0.432 359 T N -2.700 111.866 114.554 0.020 0.000 2.777 359 T HA -0.072 4.278 4.350 0.001 0.000 0.266 359 T C 1.914 176.624 174.700 0.017 0.000 1.040 359 T CA 0.933 63.069 62.100 0.060 0.000 1.141 359 T CB -0.918 67.999 68.868 0.081 0.000 0.868 359 T HN 0.405 nan 8.240 nan 0.000 0.444 360 A N 1.825 124.643 122.820 -0.004 0.000 1.902 360 A HA -0.056 4.264 4.320 0.001 0.000 0.217 360 A C 2.645 180.201 177.584 -0.048 0.000 1.181 360 A CA 2.278 54.302 52.037 -0.021 0.000 0.623 360 A CB -1.629 17.360 19.000 -0.018 0.000 0.818 360 A HN 0.563 nan 8.150 nan 0.000 0.443 361 T N 0.754 115.274 114.554 -0.057 0.000 2.607 361 T HA -0.180 4.170 4.350 0.001 0.000 0.267 361 T C 1.815 176.435 174.700 -0.133 0.000 1.049 361 T CA 1.737 63.788 62.100 -0.082 0.000 1.162 361 T CB -0.533 68.291 68.868 -0.074 0.000 0.863 361 T HN 0.374 nan 8.240 nan 0.000 0.424 362 L N 0.495 121.615 121.223 -0.173 0.000 2.127 362 L HA -0.097 4.244 4.340 0.001 0.000 0.211 362 L C 2.258 178.994 176.870 -0.224 0.000 1.089 362 L CA 1.426 56.096 54.840 -0.283 0.000 0.757 362 L CB -0.475 41.352 42.059 -0.387 0.000 0.899 362 L HN 0.349 nan 8.230 nan 0.000 0.434 363 E N -1.473 118.654 120.200 -0.122 0.000 2.463 363 E HA 0.068 4.418 4.350 0.001 0.000 0.193 363 E C 0.969 177.517 176.600 -0.087 0.000 1.041 363 E CA -0.118 56.232 56.400 -0.083 0.000 0.879 363 E CB 0.490 30.190 29.700 -0.000 0.000 0.997 363 E HN 0.166 nan 8.360 nan 0.000 0.478 364 S N 0.228 115.863 115.700 -0.109 0.000 2.749 364 S HA 0.209 4.679 4.470 0.001 0.000 0.246 364 S C 1.275 175.791 174.600 -0.140 0.000 1.023 364 S CA -0.269 57.870 58.200 -0.102 0.000 1.012 364 S CB 0.324 63.477 63.200 -0.079 0.000 0.942 364 S HN 0.187 nan 8.310 nan 0.000 0.531 365 L N 0.864 121.970 121.223 -0.195 0.000 2.265 365 L HA -0.072 4.268 4.340 0.001 0.000 0.215 365 L C 2.267 178.982 176.870 -0.258 0.000 1.117 365 L CA 0.770 55.438 54.840 -0.286 0.000 0.782 365 L CB -0.513 41.277 42.059 -0.449 0.000 0.914 365 L HN 0.270 nan 8.230 nan 0.000 0.441 366 S N -0.848 114.741 115.700 -0.186 0.000 2.387 366 S HA -0.243 4.227 4.470 0.001 0.000 0.230 366 S C 2.196 176.724 174.600 -0.121 0.000 1.035 366 S CA 1.856 59.972 58.200 -0.141 0.000 1.014 366 S CB -0.212 62.927 63.200 -0.102 0.000 0.836 366 S HN 0.431 nan 8.310 nan 0.000 0.466 367 S N 0.270 115.902 115.700 -0.113 0.000 2.470 367 S HA 0.134 4.604 4.470 0.001 0.000 0.225 367 S C 0.867 175.412 174.600 -0.091 0.000 1.006 367 S CA 1.135 59.282 58.200 -0.088 0.000 0.934 367 S CB -0.045 63.110 63.200 -0.074 0.000 0.778 367 S HN 0.554 nan 8.310 nan 0.000 0.517 368 K N 1.775 122.103 120.400 -0.120 0.000 3.098 368 K HA 0.559 4.879 4.320 0.001 0.000 0.170 368 K C -3.117 173.396 176.600 -0.145 0.000 1.106 368 K CA -1.634 54.589 56.287 -0.106 0.000 0.864 368 K CB 0.059 32.507 32.500 -0.086 0.000 1.047 368 K HN 0.216 nan 8.250 nan 0.000 0.609 369 P HA 0.081 nan 4.420 nan 0.000 0.266 369 P C -0.133 177.124 177.300 -0.072 0.000 1.186 369 P CA -0.280 62.705 63.100 -0.192 0.000 0.767 369 P CB 0.108 31.746 31.700 -0.103 0.000 0.820 370 F N 0.664 120.586 119.950 -0.048 0.000 2.607 370 F HA 0.047 4.574 4.527 0.001 0.000 0.374 370 F C 1.658 177.434 175.800 -0.039 0.000 1.104 370 F CA -0.119 57.855 58.000 -0.045 0.000 1.296 370 F CB -0.626 38.348 39.000 -0.043 0.000 1.085 370 F HN 0.214 nan 8.300 nan 0.000 0.584 371 S N 2.037 117.836 115.700 0.165 0.000 2.669 371 S HA 0.221 4.692 4.470 0.001 0.000 0.270 371 S C 0.888 175.515 174.600 0.046 0.000 1.225 371 S CA -0.595 57.648 58.200 0.071 0.000 0.991 371 S CB 1.432 64.653 63.200 0.036 0.000 0.987 371 S HN 0.598 nan 8.310 nan 0.000 0.552 372 Q N 0.394 120.206 119.800 0.020 0.000 2.123 372 Q HA -0.035 4.305 4.340 0.001 0.000 0.199 372 Q C 1.871 177.864 176.000 -0.012 0.000 0.966 372 Q CA 1.968 57.773 55.803 0.003 0.000 0.845 372 Q CB -0.546 28.191 28.738 -0.002 0.000 0.907 372 Q HN 0.869 nan 8.270 nan 0.000 0.439 373 E N 0.601 120.796 120.200 -0.009 0.000 2.038 373 E HA -0.213 4.138 4.350 0.001 0.000 0.195 373 E C 1.726 178.310 176.600 -0.028 0.000 1.000 373 E CA 1.793 58.184 56.400 -0.015 0.000 0.803 373 E CB -0.118 29.577 29.700 -0.009 0.000 0.750 373 E HN 0.504 nan 8.360 nan 0.000 0.448 374 E N -0.461 119.720 120.200 -0.032 0.000 2.086 374 E HA -0.245 4.105 4.350 0.001 0.000 0.200 374 E C 2.012 178.543 176.600 -0.115 0.000 1.012 374 E CA 1.314 57.671 56.400 -0.073 0.000 0.812 374 E CB -0.260 29.393 29.700 -0.079 0.000 0.743 374 E HN 0.171 nan 8.360 nan 0.000 0.453 375 L N 1.294 122.454 121.223 -0.105 0.000 2.083 375 L HA -0.163 4.177 4.340 0.001 0.000 0.209 375 L C 1.902 178.725 176.870 -0.078 0.000 1.083 375 L CA 1.791 56.562 54.840 -0.115 0.000 0.752 375 L CB -0.226 41.786 42.059 -0.078 0.000 0.899 375 L HN -0.023 nan 8.230 nan 0.000 0.433 376 E N -0.333 119.836 120.200 -0.051 0.000 2.107 376 E HA -0.189 4.161 4.350 0.001 0.000 0.191 376 E C 2.397 178.983 176.600 -0.024 0.000 0.982 376 E CA 0.854 57.234 56.400 -0.034 0.000 0.809 376 E CB -0.248 29.438 29.700 -0.024 0.000 0.756 376 E HN 0.468 nan 8.360 nan 0.000 0.459 377 R N 0.419 120.902 120.500 -0.028 0.000 2.081 377 R HA -0.055 4.286 4.340 0.001 0.000 0.235 377 R C 2.212 178.508 176.300 -0.008 0.000 1.131 377 R CA 1.308 57.398 56.100 -0.017 0.000 0.960 377 R CB -0.152 30.133 30.300 -0.025 0.000 0.856 377 R HN 0.149 nan 8.270 nan 0.000 0.436 378 A N 0.693 123.493 122.820 -0.033 0.000 1.877 378 A HA -0.183 4.137 4.320 0.001 0.000 0.216 378 A C 2.132 179.744 177.584 0.047 0.000 1.186 378 A CA 1.383 53.411 52.037 -0.015 0.000 0.620 378 A CB -0.552 18.394 19.000 -0.090 0.000 0.822 378 A HN 0.293 nan 8.150 nan 0.000 0.443 379 R N -0.384 120.117 120.500 0.002 0.000 2.073 379 R HA -0.131 4.210 4.340 0.001 0.000 0.234 379 R C 2.562 178.917 176.300 0.091 0.000 1.134 379 R CA 1.842 57.950 56.100 0.013 0.000 0.952 379 R CB -0.401 29.867 30.300 -0.054 0.000 0.850 379 R HN 0.533 nan 8.270 nan 0.000 0.433 380 S N 0.531 116.267 115.700 0.060 0.000 2.359 380 S HA -0.197 4.273 4.470 0.001 0.000 0.224 380 S C 1.962 176.628 174.600 0.109 0.000 1.035 380 S CA 1.691 59.934 58.200 0.073 0.000 1.018 380 S CB -0.219 63.006 63.200 0.041 0.000 0.876 380 S HN 0.382 nan 8.310 nan 0.000 0.448 381 K N -0.835 119.627 120.400 0.103 0.000 2.044 381 K HA -0.204 4.116 4.320 0.001 0.000 0.210 381 K C 1.972 178.665 176.600 0.155 0.000 1.049 381 K CA 1.827 58.177 56.287 0.104 0.000 0.927 381 K CB -0.476 32.071 32.500 0.079 0.000 0.713 381 K HN 0.624 nan 8.250 nan 0.000 0.443 382 W N 1.350 122.664 121.300 0.022 0.000 2.353 382 W HA -0.203 4.458 4.660 0.001 0.000 0.319 382 W C 1.817 178.387 176.519 0.085 0.000 1.207 382 W CA 1.615 58.987 57.345 0.045 0.000 1.291 382 W CB -0.342 29.125 29.460 0.011 0.000 1.159 382 W HN 0.024 nan 8.180 nan 0.000 0.478 383 L N -0.350 121.182 121.223 0.516 0.000 2.079 383 L HA -0.268 4.073 4.340 0.001 0.000 0.210 383 L C 2.385 179.417 176.870 0.271 0.000 1.081 383 L CA 1.743 56.817 54.840 0.392 0.000 0.752 383 L CB -1.498 40.687 42.059 0.210 0.000 0.896 383 L HN -0.042 nan 8.230 nan 0.000 0.433 384 T N 0.081 114.745 114.554 0.183 0.000 2.665 384 T HA -0.264 4.086 4.350 0.001 0.000 0.268 384 T C 1.991 176.758 174.700 0.112 0.000 1.035 384 T CA 1.658 63.837 62.100 0.131 0.000 1.151 384 T CB -0.291 68.630 68.868 0.088 0.000 0.862 384 T HN 0.496 nan 8.240 nan 0.000 0.438 385 A N -0.274 122.582 122.820 0.060 0.000 1.969 385 A HA -0.042 4.279 4.320 0.001 0.000 0.218 385 A C 2.029 179.612 177.584 -0.001 0.000 1.169 385 A CA 1.179 53.204 52.037 -0.019 0.000 0.635 385 A CB -0.997 17.926 19.000 -0.128 0.000 0.810 385 A HN 0.716 nan 8.150 nan 0.000 0.445 386 W N 0.525 121.736 121.300 -0.149 0.000 2.381 386 W HA -0.157 4.503 4.660 0.001 0.000 0.301 386 W C 2.235 178.796 176.519 0.070 0.000 1.205 386 W CA 1.756 59.045 57.345 -0.094 0.000 1.285 386 W CB 0.111 29.526 29.460 -0.075 0.000 1.133 386 W HN 0.286 nan 8.180 nan 0.000 0.521 387 Q N 0.095 120.140 119.800 0.409 0.000 2.167 387 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 387 Q C 2.024 178.135 176.000 0.185 0.000 0.970 387 Q CA 1.583 57.607 55.803 0.367 0.000 0.855 387 Q CB -0.592 28.337 28.738 0.318 0.000 0.911 387 Q HN 0.573 nan 8.270 nan 0.000 0.438 388 Q N -0.522 119.338 119.800 0.099 0.000 2.083 388 Q HA -0.085 4.256 4.340 0.001 0.000 0.198 388 Q C 2.042 178.030 176.000 -0.019 0.000 0.969 388 Q CA 1.567 57.392 55.803 0.036 0.000 0.838 388 Q CB 0.039 28.789 28.738 0.020 0.000 0.900 388 Q HN 0.339 nan 8.270 nan 0.000 0.436 389 T N 0.465 114.981 114.554 -0.064 0.000 2.569 389 T HA -0.240 4.110 4.350 0.001 0.000 0.263 389 T C 1.486 176.112 174.700 -0.123 0.000 1.074 389 T CA 1.541 63.568 62.100 -0.121 0.000 1.176 389 T CB -0.766 68.005 68.868 -0.161 0.000 0.863 389 T HN 0.348 nan 8.240 nan 0.000 0.410 390 Y N 2.152 122.263 120.300 -0.315 0.000 2.219 390 Y HA -0.245 4.305 4.550 0.001 0.000 0.283 390 Y C 2.365 178.215 175.900 -0.083 0.000 1.191 390 Y CA 0.994 58.940 58.100 -0.257 0.000 1.199 390 Y CB -0.609 37.544 38.460 -0.512 0.000 0.972 390 Y HN 0.217 nan 8.280 nan 0.000 0.527 391 A N -1.038 121.726 122.820 -0.093 0.000 2.119 391 A HA -0.057 4.263 4.320 0.001 0.000 0.217 391 A C 0.664 178.163 177.584 -0.143 0.000 1.153 391 A CA 1.063 53.033 52.037 -0.113 0.000 0.692 391 A CB -0.235 18.764 19.000 -0.001 0.000 0.799 391 A HN 0.433 nan 8.150 nan 0.000 0.458 392 D N -1.186 119.127 120.400 -0.145 0.000 2.453 392 D HA 0.339 4.980 4.640 0.001 0.000 0.238 392 D C -2.248 173.960 176.300 -0.154 0.000 1.088 392 D CA -1.868 52.056 54.000 -0.126 0.000 0.854 392 D CB 1.625 42.368 40.800 -0.095 0.000 1.076 392 D HN -0.095 nan 8.370 nan 0.000 0.533 393 P HA -0.156 nan 4.420 nan 0.000 0.216 393 P C 1.135 178.353 177.300 -0.138 0.000 1.150 393 P CA 0.933 63.947 63.100 -0.144 0.000 0.843 393 P CB 0.467 32.100 31.700 -0.111 0.000 0.787 394 E N 0.001 120.130 120.200 -0.117 0.000 2.077 394 E HA -0.215 4.136 4.350 0.001 0.000 0.193 394 E C 1.804 178.321 176.600 -0.139 0.000 0.989 394 E CA 1.211 57.544 56.400 -0.111 0.000 0.800 394 E CB -0.112 29.535 29.700 -0.087 0.000 0.746 394 E HN 0.180 nan 8.360 nan 0.000 0.452 395 K N -0.016 120.294 120.400 -0.150 0.000 2.057 395 K HA -0.106 4.214 4.320 0.001 0.000 0.206 395 K C 2.178 178.618 176.600 -0.267 0.000 1.050 395 K CA 1.198 57.381 56.287 -0.173 0.000 0.935 395 K CB -0.069 32.342 32.500 -0.148 0.000 0.715 395 K HN 0.036 nan 8.250 nan 0.000 0.439 396 V N 1.048 120.768 119.914 -0.324 0.000 2.332 396 V HA -0.232 3.889 4.120 0.001 0.000 0.248 396 V C 2.362 178.170 176.094 -0.476 0.000 1.055 396 V CA 2.250 64.228 62.300 -0.536 0.000 1.038 396 V CB -0.959 30.628 31.823 -0.393 0.000 0.651 396 V HN 0.535 nan 8.190 nan 0.000 0.450 397 G N -0.403 108.229 108.800 -0.279 0.000 2.446 397 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 397 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 397 G C 1.678 176.463 174.900 -0.191 0.000 1.168 397 G CA 1.238 46.217 45.100 -0.201 0.000 0.771 397 G HN 0.389 nan 8.290 nan 0.000 0.551 398 V N 1.561 121.364 119.914 -0.185 0.000 2.287 398 V HA -0.158 3.962 4.120 0.001 0.000 0.248 398 V C 3.325 179.317 176.094 -0.170 0.000 1.053 398 V CA 2.134 64.345 62.300 -0.148 0.000 1.027 398 V CB -0.892 30.855 31.823 -0.127 0.000 0.646 398 V HN 0.487 nan 8.190 nan 0.000 0.447 399 A N -0.488 122.164 122.820 -0.279 0.000 1.930 399 A HA -0.100 4.220 4.320 0.001 0.000 0.217 399 A C 2.199 179.626 177.584 -0.261 0.000 1.175 399 A CA 1.541 53.401 52.037 -0.295 0.000 0.627 399 A CB -0.477 18.217 19.000 -0.509 0.000 0.815 399 A HN 0.508 nan 8.150 nan 0.000 0.443 400 L N -0.341 120.674 121.223 -0.347 0.000 2.093 400 L HA -0.146 4.194 4.340 0.001 0.000 0.208 400 L C 2.817 179.678 176.870 -0.016 0.000 1.085 400 L CA 1.262 56.028 54.840 -0.123 0.000 0.755 400 L CB -0.404 41.594 42.059 -0.101 0.000 0.904 400 L HN 0.324 nan 8.230 nan 0.000 0.435 401 S N -0.103 115.563 115.700 -0.056 0.000 2.359 401 S HA -0.216 4.254 4.470 0.001 0.000 0.224 401 S C 1.802 176.401 174.600 -0.002 0.000 1.035 401 S CA 1.508 59.694 58.200 -0.023 0.000 1.018 401 S CB -0.269 62.905 63.200 -0.043 0.000 0.876 401 S HN 0.482 nan 8.310 nan 0.000 0.448 402 E N 1.545 121.738 120.200 -0.013 0.000 2.085 402 E HA -0.132 4.218 4.350 0.001 0.000 0.194 402 E C 2.410 179.027 176.600 0.029 0.000 0.994 402 E CA 1.020 57.423 56.400 0.006 0.000 0.801 402 E CB -0.344 29.360 29.700 0.006 0.000 0.743 402 E HN 0.519 nan 8.360 nan 0.000 0.453 403 A N 1.734 124.588 122.820 0.056 0.000 1.892 403 A HA -0.211 4.109 4.320 0.001 0.000 0.218 403 A C 2.222 179.866 177.584 0.100 0.000 1.188 403 A CA 1.315 53.408 52.037 0.094 0.000 0.631 403 A CB -0.582 18.518 19.000 0.166 0.000 0.822 403 A HN 0.136 nan 8.150 nan 0.000 0.447 404 I N -0.311 120.330 120.570 0.118 0.000 2.179 404 I HA -0.254 3.917 4.170 0.001 0.000 0.242 404 I C 2.988 179.145 176.117 0.066 0.000 1.088 404 I CA 1.504 62.876 61.300 0.120 0.000 1.357 404 I CB -1.444 36.618 38.000 0.104 0.000 1.051 404 I HN 0.383 nan 8.210 nan 0.000 0.409 405 A N 0.603 123.447 122.820 0.039 0.000 1.902 405 A HA -0.172 4.148 4.320 0.001 0.000 0.217 405 A C 2.471 180.061 177.584 0.011 0.000 1.181 405 A CA 2.016 54.064 52.037 0.020 0.000 0.623 405 A CB -0.768 18.237 19.000 0.008 0.000 0.818 405 A HN 0.420 nan 8.150 nan 0.000 0.443 406 S N -1.679 114.025 115.700 0.006 0.000 2.500 406 S HA 0.239 4.710 4.470 0.001 0.000 0.239 406 S C 1.438 176.029 174.600 -0.016 0.000 0.989 406 S CA 1.178 59.365 58.200 -0.021 0.000 0.951 406 S CB -0.166 63.005 63.200 -0.049 0.000 0.759 406 S HN 1.692 nan 8.310 nan 0.000 0.523 407 G N 1.064 109.872 108.800 0.015 0.000 2.163 407 G HA2 -0.151 3.810 3.960 0.001 0.000 0.213 407 G HA3 -0.151 3.810 3.960 0.001 0.000 0.213 407 G C -0.424 174.496 174.900 0.034 0.000 0.991 407 G CA -0.041 45.073 45.100 0.023 0.000 0.653 407 G HN 0.495 nan 8.290 nan 0.000 0.518 408 D N -0.600 119.826 120.400 0.044 0.000 2.369 408 D HA 0.195 4.835 4.640 0.001 0.000 0.212 408 D C 1.301 177.626 176.300 0.041 0.000 1.326 408 D CA -0.072 53.938 54.000 0.016 0.000 0.933 408 D CB -0.477 40.282 40.800 -0.068 0.000 1.516 408 D HN 0.257 nan 8.370 nan 0.000 0.557 409 W N 4.113 125.465 121.300 0.087 0.000 2.350 409 W HA -0.128 4.533 4.660 0.001 0.000 0.289 409 W C 0.881 177.532 176.519 0.220 0.000 1.215 409 W CA 0.425 57.847 57.345 0.129 0.000 1.236 409 W CB -0.613 28.922 29.460 0.126 0.000 1.130 409 W HN 0.328 nan 8.180 nan 0.000 0.541 410 R N 0.963 121.062 120.500 -0.669 0.000 2.249 410 R HA -0.070 4.270 4.340 0.001 0.000 0.230 410 R C 2.412 178.691 176.300 -0.036 0.000 1.121 410 R CA 1.374 57.127 56.100 -0.578 0.000 0.997 410 R CB -0.482 29.335 30.300 -0.805 0.000 0.867 410 R HN 0.286 nan 8.270 nan 0.000 0.465 411 L N -0.616 120.610 121.223 0.006 0.000 2.141 411 L HA -0.166 4.174 4.340 0.001 0.000 0.209 411 L C 2.061 179.035 176.870 0.173 0.000 1.094 411 L CA 0.795 55.670 54.840 0.059 0.000 0.763 411 L CB -0.363 41.708 42.059 0.021 0.000 0.908 411 L HN 0.173 nan 8.230 nan 0.000 0.437 412 F N 0.207 120.190 119.950 0.055 0.000 2.202 412 F HA -0.253 4.274 4.527 0.001 0.000 0.301 412 F C 1.744 177.611 175.800 0.110 0.000 1.082 412 F CA 1.518 59.519 58.000 0.001 0.000 1.313 412 F CB -0.138 38.705 39.000 -0.261 0.000 1.024 412 F HN -0.076 nan 8.300 nan 0.000 0.495 413 F N -1.011 119.045 119.950 0.176 0.000 2.315 413 F HA 0.075 4.602 4.527 0.001 0.000 0.284 413 F C 2.040 177.776 175.800 -0.108 0.000 1.049 413 F CA 0.629 58.640 58.000 0.018 0.000 1.323 413 F CB -1.282 37.786 39.000 0.114 0.000 1.113 413 F HN -0.074 nan 8.300 nan 0.000 0.544 414 L N 0.645 121.937 121.223 0.116 0.000 2.043 414 L HA -0.263 4.077 4.340 0.001 0.000 0.212 414 L C 2.122 178.952 176.870 -0.066 0.000 1.075 414 L CA 1.986 56.820 54.840 -0.011 0.000 0.752 414 L CB -0.851 41.188 42.059 -0.034 0.000 0.891 414 L HN 0.221 nan 8.230 nan 0.000 0.432 415 Q N -1.036 118.753 119.800 -0.018 0.000 2.167 415 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 415 Q C 2.371 178.199 176.000 -0.288 0.000 0.970 415 Q CA 1.439 57.212 55.803 -0.051 0.000 0.855 415 Q CB -0.247 28.594 28.738 0.172 0.000 0.911 415 Q HN 0.513 nan 8.270 nan 0.000 0.438 416 R N 0.795 121.133 120.500 -0.271 0.000 2.075 416 R HA -0.153 4.188 4.340 0.001 0.000 0.232 416 R C 1.080 177.090 176.300 -0.482 0.000 1.126 416 R CA 1.568 57.335 56.100 -0.556 0.000 0.963 416 R CB 0.023 29.572 30.300 -1.253 0.000 0.858 416 R HN 0.242 nan 8.270 nan 0.000 0.435 417 D N 0.271 120.463 120.400 -0.346 0.000 2.144 417 D HA -0.146 4.494 4.640 0.001 0.000 0.199 417 D C 2.020 178.174 176.300 -0.242 0.000 0.984 417 D CA 1.080 54.925 54.000 -0.259 0.000 0.834 417 D CB -0.133 40.562 40.800 -0.175 0.000 0.955 417 D HN 0.274 nan 8.370 nan 0.000 0.465 418 R N 0.231 120.581 120.500 -0.251 0.000 2.090 418 R HA -0.033 4.308 4.340 0.001 0.000 0.228 418 R C 2.408 178.527 176.300 -0.302 0.000 1.110 418 R CA 0.462 56.424 56.100 -0.230 0.000 0.973 418 R CB -0.161 30.028 30.300 -0.184 0.000 0.869 418 R HN 0.057 nan 8.270 nan 0.000 0.440 419 V N 1.013 120.639 119.914 -0.479 0.000 2.295 419 V HA -0.255 3.865 4.120 0.001 0.000 0.246 419 V C 2.294 178.180 176.094 -0.345 0.000 1.049 419 V CA 1.674 63.642 62.300 -0.554 0.000 1.024 419 V CB -0.508 30.702 31.823 -1.021 0.000 0.648 419 V HN 0.309 nan 8.190 nan 0.000 0.447 420 R N 0.314 120.630 120.500 -0.306 0.000 2.103 420 R HA -0.197 4.143 4.340 0.001 0.000 0.242 420 R C 2.211 178.414 176.300 -0.161 0.000 1.142 420 R CA 2.016 57.991 56.100 -0.208 0.000 0.960 420 R CB -0.396 29.781 30.300 -0.205 0.000 0.858 420 R HN 0.719 nan 8.270 nan 0.000 0.439 421 E N 0.507 120.608 120.200 -0.164 0.000 2.474 421 E HA 0.322 4.673 4.350 0.001 0.000 0.195 421 E C 0.374 176.907 176.600 -0.112 0.000 1.039 421 E CA 0.383 56.710 56.400 -0.121 0.000 0.881 421 E CB 0.335 29.969 29.700 -0.110 0.000 0.970 421 E HN 0.449 nan 8.360 nan 0.000 0.486 422 A N 1.908 124.645 122.820 -0.139 0.000 2.524 422 A HA 0.440 4.760 4.320 0.001 0.000 0.250 422 A C 0.267 177.802 177.584 -0.083 0.000 1.078 422 A CA -0.170 51.796 52.037 -0.119 0.000 0.761 422 A CB 0.274 19.179 19.000 -0.159 0.000 1.012 422 A HN 0.152 nan 8.150 nan 0.000 0.500 423 K N 1.966 122.332 120.400 -0.056 0.000 2.123 423 K HA 0.282 4.603 4.320 0.001 0.000 0.248 423 K C 0.987 177.577 176.600 -0.017 0.000 0.969 423 K CA -0.871 55.394 56.287 -0.036 0.000 0.882 423 K CB 1.301 33.784 32.500 -0.028 0.000 1.080 423 K HN 0.532 nan 8.250 nan 0.000 0.441 424 L N 1.666 122.887 121.223 -0.004 0.000 1.989 424 L HA -0.188 4.153 4.340 0.001 0.000 0.211 424 L C 1.595 178.491 176.870 0.042 0.000 1.071 424 L CA 2.020 56.876 54.840 0.027 0.000 0.749 424 L CB -0.391 41.685 42.059 0.028 0.000 0.890 424 L HN 0.651 nan 8.230 nan 0.000 0.431 425 D N -0.593 119.819 120.400 0.019 0.000 2.149 425 D HA -0.190 4.451 4.640 0.001 0.000 0.198 425 D C 1.563 177.874 176.300 0.018 0.000 0.990 425 D CA 1.411 55.419 54.000 0.014 0.000 0.839 425 D CB 0.103 40.903 40.800 -0.000 0.000 0.948 425 D HN 0.488 nan 8.370 nan 0.000 0.460 426 D N 0.119 120.528 120.400 0.014 0.000 2.117 426 D HA -0.109 4.531 4.640 0.001 0.000 0.197 426 D C 2.330 178.655 176.300 0.041 0.000 0.987 426 D CA 0.436 54.447 54.000 0.018 0.000 0.829 426 D CB -0.267 40.532 40.800 -0.001 0.000 0.961 426 D HN 0.136 nan 8.370 nan 0.000 0.460 427 V N 0.936 120.881 119.914 0.052 0.000 2.270 427 V HA -0.268 3.853 4.120 0.001 0.000 0.245 427 V C 2.597 178.814 176.094 0.206 0.000 1.043 427 V CA 1.639 64.000 62.300 0.103 0.000 1.014 427 V CB -0.611 31.253 31.823 0.069 0.000 0.645 427 V HN 0.089 nan 8.190 nan 0.000 0.447 428 Q N 0.637 120.557 119.800 0.201 0.000 2.047 428 Q HA -0.277 4.064 4.340 0.001 0.000 0.211 428 Q C 2.277 178.270 176.000 -0.011 0.000 1.005 428 Q CA 2.304 58.131 55.803 0.040 0.000 0.866 428 Q CB -0.373 28.351 28.738 -0.023 0.000 0.938 428 Q HN 0.550 nan 8.270 nan 0.000 0.414 429 R N -0.647 119.862 120.500 0.016 0.000 2.081 429 R HA -0.063 4.277 4.340 0.001 0.000 0.235 429 R C 2.331 178.665 176.300 0.058 0.000 1.131 429 R CA 1.080 57.188 56.100 0.013 0.000 0.960 429 R CB -0.572 29.736 30.300 0.014 0.000 0.856 429 R HN 0.387 nan 8.270 nan 0.000 0.436 430 A N 1.387 124.268 122.820 0.103 0.000 1.883 430 A HA -0.169 4.151 4.320 0.001 0.000 0.217 430 A C 2.385 180.099 177.584 0.218 0.000 1.186 430 A CA 1.875 54.023 52.037 0.185 0.000 0.624 430 A CB -0.710 18.361 19.000 0.117 0.000 0.822 430 A HN 0.411 nan 8.150 nan 0.000 0.444 431 A N -0.813 122.090 122.820 0.138 0.000 1.873 431 A HA 0.024 4.344 4.320 0.001 0.000 0.215 431 A C 2.219 179.810 177.584 0.011 0.000 1.186 431 A CA 1.698 53.795 52.037 0.102 0.000 0.616 431 A CB -0.991 18.096 19.000 0.145 0.000 0.823 431 A HN 0.412 nan 8.150 nan 0.000 0.442 432 V N -0.102 119.782 119.914 -0.050 0.000 2.490 432 V HA -0.239 3.881 4.120 0.001 0.000 0.250 432 V C 2.975 179.036 176.094 -0.055 0.000 1.061 432 V CA 1.865 64.114 62.300 -0.086 0.000 1.064 432 V CB -0.999 30.758 31.823 -0.110 0.000 0.670 432 V HN 0.618 nan 8.190 nan 0.000 0.461 433 A N -1.528 121.276 122.820 -0.026 0.000 1.929 433 A HA -0.146 4.174 4.320 0.001 0.000 0.216 433 A C 1.957 179.383 177.584 -0.263 0.000 1.176 433 A CA 1.557 53.509 52.037 -0.142 0.000 0.628 433 A CB -0.454 18.448 19.000 -0.162 0.000 0.816 433 A HN 0.596 nan 8.150 nan 0.000 0.444 434 Y N -0.971 119.336 120.300 0.010 0.000 2.503 434 Y HA 0.328 4.878 4.550 0.001 0.000 0.277 434 Y C 0.708 176.619 175.900 0.017 0.000 1.102 434 Y CA 0.048 58.176 58.100 0.047 0.000 1.261 434 Y CB 0.223 38.724 38.460 0.069 0.000 1.096 434 Y HN 0.031 nan 8.280 nan 0.000 0.546 435 L N 2.504 123.726 121.223 -0.002 0.000 2.423 435 L HA 0.265 4.606 4.340 0.001 0.000 0.249 435 L C -0.466 176.371 176.870 -0.056 0.000 1.276 435 L CA -0.496 54.190 54.840 -0.256 0.000 1.199 435 L CB -0.582 41.239 42.059 -0.397 0.000 1.407 435 L HN -0.069 nan 8.230 nan 0.000 0.410 436 V N -1.662 118.337 119.914 0.142 0.000 3.102 436 V HA 0.467 4.587 4.120 0.001 0.000 0.312 436 V C 1.117 177.326 176.094 0.192 0.000 1.135 436 V CA -1.031 61.341 62.300 0.120 0.000 1.022 436 V CB 2.040 33.885 31.823 0.036 0.000 1.056 436 V HN 0.429 nan 8.190 nan 0.000 0.436 437 R N 1.254 121.815 120.500 0.102 0.000 2.117 437 R HA -0.125 4.216 4.340 0.001 0.000 0.243 437 R C 2.258 178.580 176.300 0.037 0.000 1.143 437 R CA 1.950 58.090 56.100 0.067 0.000 0.968 437 R CB -0.503 29.815 30.300 0.030 0.000 0.863 437 R HN 1.004 nan 8.270 nan 0.000 0.444 438 S N -0.066 115.653 115.700 0.031 0.000 2.522 438 S HA -0.029 4.441 4.470 0.001 0.000 0.227 438 S C 1.396 175.994 174.600 -0.004 0.000 0.986 438 S CA 0.907 59.109 58.200 0.004 0.000 0.929 438 S CB 0.069 63.267 63.200 -0.003 0.000 0.769 438 S HN 0.203 nan 8.310 nan 0.000 0.529 439 N N 1.445 120.172 118.700 0.045 0.000 2.205 439 N HA 0.158 4.899 4.740 0.001 0.000 0.201 439 N C -0.053 175.393 175.510 -0.106 0.000 1.128 439 N CA -0.228 52.852 53.050 0.049 0.000 0.867 439 N CB 0.136 38.769 38.487 0.243 0.000 0.996 439 N HN 0.336 nan 8.380 nan 0.000 0.503 440 R N 0.756 121.135 120.500 -0.202 0.000 2.196 440 R HA 0.252 4.592 4.340 0.001 0.000 0.340 440 R C -0.972 175.148 176.300 -0.301 0.000 1.043 440 R CA 0.044 55.835 56.100 -0.515 0.000 0.883 440 R CB 0.134 30.261 30.300 -0.289 0.000 1.078 440 R HN -0.025 nan 8.270 nan 0.000 0.462 441 T N 4.518 118.889 114.554 -0.306 0.000 2.756 441 T HA 0.221 4.571 4.350 0.001 0.000 0.290 441 T C -0.366 174.268 174.700 -0.110 0.000 0.985 441 T CA -0.534 61.478 62.100 -0.147 0.000 0.955 441 T CB 1.339 70.158 68.868 -0.083 0.000 0.930 441 T HN 0.507 nan 8.240 nan 0.000 0.451 442 E N 1.372 121.536 120.200 -0.061 0.000 2.318 442 E HA 0.637 4.987 4.350 0.001 0.000 0.265 442 E C 0.241 176.854 176.600 0.020 0.000 1.069 442 E CA -0.791 55.599 56.400 -0.017 0.000 0.893 442 E CB 1.323 31.018 29.700 -0.008 0.000 1.076 442 E HN 0.723 nan 8.360 nan 0.000 0.414 443 G N 0.793 109.624 108.800 0.052 0.000 2.704 443 G HA2 0.560 4.521 3.960 0.001 0.000 0.293 443 G HA3 0.560 4.521 3.960 0.001 0.000 0.293 443 G C -1.469 173.489 174.900 0.097 0.000 1.421 443 G CA -0.920 44.225 45.100 0.075 0.000 0.870 443 G HN 0.479 nan 8.290 nan 0.000 0.492 444 R N -0.354 120.211 120.500 0.109 0.000 2.604 444 R HA 0.572 4.913 4.340 0.001 0.000 0.281 444 R C -2.069 174.346 176.300 0.192 0.000 1.020 444 R CA -1.059 55.117 56.100 0.126 0.000 0.899 444 R CB 2.233 32.577 30.300 0.073 0.000 1.205 444 R HN 0.481 nan 8.270 nan 0.000 0.450 445 Y N 3.570 123.911 120.300 0.069 0.000 2.345 445 Y HA 0.513 5.063 4.550 0.001 0.000 0.331 445 Y C -1.085 174.848 175.900 0.055 0.000 0.959 445 Y CA -1.612 56.526 58.100 0.062 0.000 1.204 445 Y CB 1.132 39.637 38.460 0.074 0.000 1.135 445 Y HN 0.739 nan 8.280 nan 0.000 0.477 446 I N 10.250 130.543 120.570 -0.463 0.000 2.420 446 I HA 0.429 4.599 4.170 0.001 0.000 0.282 446 I C -2.103 173.666 176.117 -0.580 0.000 1.019 446 I CA -2.196 58.836 61.300 -0.447 0.000 1.130 446 I CB 0.941 38.835 38.000 -0.176 0.000 1.262 446 I HN 0.583 nan 8.210 nan 0.000 0.454 447 P HA 0.000 nan 4.420 nan 0.000 0.216 447 P CA 0.000 62.857 63.100 -0.404 0.000 0.800 447 P CB 0.000 31.560 31.700 -0.233 0.000 0.726