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 2oj5_1_A DATA FIRST_RESID 294 DATA SEQUENCE PNLRYPIADV SGGIGMSPNY RFRQSMWIGI VSYSGSGLNW RVQVNSDIFI DATA SEQUENCE VDDYIHICLP AFDGFSIADG GDLSLNFVTG LLPPLLTGDT EPAFHNDVVT DATA SEQUENCE YGAQTVAIGL SSGGTPQYMS KNLWVEQWQD GVLRLRVEGG GSITHSNSKW DATA SEQUENCE PAMTVSYPRS FT 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 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P C 0.000 177.298 177.300 -0.003 0.000 1.155 294 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 294 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 295 N N 1.049 119.747 118.700 -0.003 0.000 2.508 295 N HA 0.238 4.973 4.740 -0.009 0.000 0.253 295 N C -0.461 175.046 175.510 -0.003 0.000 1.145 295 N CA 0.122 53.172 53.050 -0.001 0.000 0.973 295 N CB 0.171 38.658 38.487 -0.001 0.000 1.305 295 N HN 0.300 nan 8.380 nan 0.000 0.506 296 L N 2.170 123.393 121.223 -0.001 0.000 2.350 296 L HA 0.409 4.743 4.340 -0.009 0.000 0.275 296 L C 0.479 177.352 176.870 0.006 0.000 1.099 296 L CA -0.604 54.233 54.840 -0.006 0.000 0.808 296 L CB 0.839 42.894 42.059 -0.007 0.000 1.149 296 L HN 0.104 nan 8.230 nan 0.000 0.442 297 R N 1.990 122.485 120.500 -0.007 0.000 2.409 297 R HA 0.251 4.586 4.340 -0.009 0.000 0.313 297 R C -0.924 175.380 176.300 0.007 0.000 0.953 297 R CA -0.698 55.411 56.100 0.015 0.000 0.849 297 R CB 0.829 31.130 30.300 0.001 0.000 1.171 297 R HN 0.313 nan 8.270 nan 0.000 0.458 298 Y N 5.307 125.571 120.300 -0.060 0.000 2.969 298 Y HA -0.072 4.475 4.550 -0.006 0.000 0.339 298 Y C -0.990 174.823 175.900 -0.145 0.000 1.272 298 Y CA -0.407 57.645 58.100 -0.080 0.000 1.577 298 Y CB 0.764 39.203 38.460 -0.036 0.000 1.234 298 Y HN 0.602 nan 8.280 nan 0.000 0.590 299 P HA 0.027 nan 4.420 nan 0.000 0.245 299 P C -0.285 176.634 177.300 -0.634 0.000 1.206 299 P CA 0.408 62.698 63.100 -1.350 0.000 0.781 299 P CB 0.181 30.904 31.700 -1.627 0.000 0.994 300 I N 1.276 121.614 120.570 -0.387 0.000 2.618 300 I HA 0.311 4.475 4.170 -0.009 0.000 0.284 300 I C 0.831 176.882 176.117 -0.111 0.000 1.146 300 I CA -0.542 60.630 61.300 -0.212 0.000 1.425 300 I CB -0.316 37.591 38.000 -0.154 0.000 1.383 300 I HN 0.000 nan 8.210 nan 0.000 0.562 301 A N 4.806 127.586 122.820 -0.067 0.000 2.610 301 A HA 0.427 4.741 4.320 -0.009 0.000 0.291 301 A C -0.926 176.657 177.584 -0.003 0.000 1.086 301 A CA -0.813 51.220 52.037 -0.006 0.000 0.677 301 A CB 1.005 20.028 19.000 0.037 0.000 1.278 301 A HN 0.633 nan 8.150 nan 0.000 0.414 302 D N 0.180 120.588 120.400 0.012 0.000 2.450 302 D HA 0.385 5.019 4.640 -0.009 0.000 0.247 302 D C -0.621 175.688 176.300 0.015 0.000 1.162 302 D CA 0.806 54.812 54.000 0.011 0.000 0.879 302 D CB 0.503 41.311 40.800 0.014 0.000 1.163 302 D HN 0.308 nan 8.370 nan 0.000 0.472 303 V N 3.568 123.488 119.914 0.010 0.000 2.483 303 V HA 0.217 4.331 4.120 -0.009 0.000 0.297 303 V C 0.406 176.507 176.094 0.011 0.000 1.027 303 V CA -0.960 61.348 62.300 0.014 0.000 0.855 303 V CB 1.486 33.316 31.823 0.013 0.000 0.995 303 V HN 0.792 nan 8.190 nan 0.000 0.424 304 S N 4.006 119.714 115.700 0.014 0.000 3.425 304 S HA -0.230 4.235 4.470 -0.009 0.000 0.377 304 S C 1.505 176.110 174.600 0.008 0.000 0.989 304 S CA 1.657 59.864 58.200 0.011 0.000 1.183 304 S CB -1.155 62.052 63.200 0.011 0.000 0.908 304 S HN 2.192 nan 8.310 nan 0.000 0.472 305 G N -1.525 107.280 108.800 0.008 0.000 2.176 305 G HA2 -0.135 3.820 3.960 -0.009 0.000 0.253 305 G HA3 -0.135 3.820 3.960 -0.009 0.000 0.253 305 G C 0.336 175.238 174.900 0.002 0.000 0.979 305 G CA 0.203 45.306 45.100 0.005 0.000 0.641 305 G HN 1.436 nan 8.290 nan 0.000 0.530 306 G N -0.943 107.858 108.800 0.002 0.000 2.685 306 G HA2 0.673 4.627 3.960 -0.009 0.000 0.298 306 G HA3 0.673 4.627 3.960 -0.009 0.000 0.298 306 G C -0.243 174.654 174.900 -0.005 0.000 1.277 306 G CA -1.058 44.041 45.100 -0.002 0.000 0.986 306 G HN 0.602 nan 8.290 nan 0.000 0.487 307 I N 1.621 122.185 120.570 -0.011 0.000 2.363 307 I HA 0.422 4.586 4.170 -0.009 0.000 0.292 307 I C 1.010 177.114 176.117 -0.022 0.000 1.075 307 I CA 0.159 61.448 61.300 -0.018 0.000 1.333 307 I CB 0.635 38.621 38.000 -0.023 0.000 1.415 307 I HN 0.540 nan 8.210 nan 0.000 0.502 308 G N 5.863 114.648 108.800 -0.025 0.000 3.243 308 G HA2 0.644 4.598 3.960 -0.009 0.000 0.248 308 G HA3 0.644 4.598 3.960 -0.009 0.000 0.248 308 G C -1.183 173.688 174.900 -0.049 0.000 1.267 308 G CA -0.781 44.303 45.100 -0.026 0.000 0.906 308 G HN 0.445 nan 8.290 nan 0.000 0.592 309 M N 1.250 120.828 119.600 -0.037 0.000 2.268 309 M HA 0.511 4.986 4.480 -0.009 0.000 0.344 309 M C 0.325 176.617 176.300 -0.013 0.000 1.106 309 M CA -0.545 54.718 55.300 -0.060 0.000 1.010 309 M CB 1.699 34.289 32.600 -0.016 0.000 1.649 309 M HN 0.525 nan 8.290 nan 0.000 0.443 310 S N 6.184 121.853 115.700 -0.052 0.000 2.546 310 S HA 0.147 4.612 4.470 -0.009 0.000 0.290 310 S C -1.574 173.101 174.600 0.125 0.000 1.262 310 S CA -1.105 57.121 58.200 0.043 0.000 1.083 310 S CB 0.494 63.728 63.200 0.056 0.000 0.859 310 S HN 0.621 nan 8.310 nan 0.000 0.495 311 P HA -0.152 nan 4.420 nan 0.000 0.217 311 P C 1.154 178.560 177.300 0.177 0.000 1.148 311 P CA 1.253 64.438 63.100 0.141 0.000 0.828 311 P CB -0.087 31.683 31.700 0.116 0.000 0.783 312 N N -0.822 117.997 118.700 0.197 0.000 2.166 312 N HA -0.224 4.511 4.740 -0.009 0.000 0.186 312 N C 1.875 177.534 175.510 0.247 0.000 1.019 312 N CA 0.881 54.057 53.050 0.210 0.000 0.856 312 N CB -0.870 37.759 38.487 0.238 0.000 0.993 312 N HN 0.057 nan 8.380 nan 0.000 0.426 313 Y N 0.947 121.327 120.300 0.134 0.000 2.200 313 Y HA -0.008 4.540 4.550 -0.004 0.000 0.290 313 Y C 1.996 177.933 175.900 0.061 0.000 1.137 313 Y CA 1.482 59.611 58.100 0.048 0.000 1.163 313 Y CB -0.117 38.207 38.460 -0.226 0.000 0.988 313 Y HN 0.023 nan 8.280 nan 0.000 0.518 314 R N -1.227 119.307 120.500 0.055 0.000 2.092 314 R HA -0.015 4.320 4.340 -0.009 0.000 0.231 314 R C -0.509 175.865 176.300 0.124 0.000 1.119 314 R CA 1.189 57.297 56.100 0.013 0.000 0.970 314 R CB -0.154 30.219 30.300 0.121 0.000 0.864 314 R HN 0.296 nan 8.270 nan 0.000 0.440 315 F N 0.169 120.117 119.950 -0.002 0.000 2.622 315 F HA 0.383 4.903 4.527 -0.011 0.000 0.318 315 F C -1.460 174.380 175.800 0.066 0.000 1.135 315 F CA -1.069 56.953 58.000 0.037 0.000 1.015 315 F CB 1.464 40.492 39.000 0.046 0.000 1.275 315 F HN -0.300 nan 8.300 nan 0.000 0.457 316 R N 5.209 125.300 120.500 -0.681 0.000 2.564 316 R HA 0.427 4.762 4.340 -0.009 0.000 0.284 316 R C -1.971 173.871 176.300 -0.762 0.000 1.031 316 R CA -0.607 55.159 56.100 -0.558 0.000 0.904 316 R CB 2.168 32.328 30.300 -0.232 0.000 1.199 316 R HN 0.864 nan 8.270 nan 0.000 0.443 317 Q N 2.726 122.163 119.800 -0.606 0.000 2.333 317 Q HA 0.484 4.819 4.340 -0.009 0.000 0.267 317 Q C -1.485 174.340 176.000 -0.291 0.000 1.012 317 Q CA -0.366 55.162 55.803 -0.459 0.000 0.824 317 Q CB 2.196 30.810 28.738 -0.207 0.000 1.290 317 Q HN 0.628 nan 8.270 nan 0.000 0.449 318 S N 2.955 118.461 115.700 -0.324 0.000 2.998 318 S HA 0.761 5.226 4.470 -0.009 0.000 0.321 318 S C -1.412 173.085 174.600 -0.172 0.000 1.171 318 S CA -0.660 57.425 58.200 -0.191 0.000 0.882 318 S CB 1.334 64.449 63.200 -0.143 0.000 1.301 318 S HN 0.710 nan 8.310 nan 0.000 0.629 319 M N 1.165 120.731 119.600 -0.057 0.000 2.470 319 M HA 0.378 4.853 4.480 -0.009 0.000 0.285 319 M C -2.221 174.180 176.300 0.168 0.000 1.213 319 M CA -0.332 54.980 55.300 0.021 0.000 0.901 319 M CB 2.494 35.098 32.600 0.007 0.000 1.718 319 M HN 0.745 nan 8.290 nan 0.000 0.469 320 W N 4.866 126.178 121.300 0.021 0.000 2.475 320 W HA 0.653 5.308 4.660 -0.007 0.000 0.320 320 W C -2.029 174.528 176.519 0.063 0.000 1.022 320 W CA -0.619 56.779 57.345 0.089 0.000 1.240 320 W CB 0.743 30.342 29.460 0.233 0.000 1.328 320 W HN 0.457 nan 8.180 nan 0.000 0.439 321 I N 8.139 128.522 120.570 -0.312 0.000 2.337 321 I HA 0.639 4.804 4.170 -0.009 0.000 0.285 321 I C 0.685 176.370 176.117 -0.720 0.000 1.041 321 I CA -0.315 60.715 61.300 -0.450 0.000 1.199 321 I CB 0.142 38.022 38.000 -0.200 0.000 1.370 321 I HN 0.600 nan 8.210 nan 0.000 0.470 322 G N 6.619 114.717 108.800 -1.168 0.000 2.706 322 G HA2 0.594 4.548 3.960 -0.009 0.000 0.307 322 G HA3 0.594 4.548 3.960 -0.009 0.000 0.307 322 G C -1.321 173.086 174.900 -0.822 0.000 1.307 322 G CA -0.489 43.946 45.100 -1.109 0.000 0.790 322 G HN 0.160 nan 8.290 nan 0.000 0.503 323 I N 1.305 121.636 120.570 -0.398 0.000 2.362 323 I HA 0.433 4.598 4.170 -0.009 0.000 0.289 323 I C -0.233 175.844 176.117 -0.068 0.000 0.994 323 I CA -0.908 60.272 61.300 -0.201 0.000 1.158 323 I CB 0.966 38.910 38.000 -0.093 0.000 1.315 323 I HN 0.065 nan 8.210 nan 0.000 0.451 324 V N 5.625 125.439 119.914 -0.166 0.000 2.394 324 V HA 0.406 4.521 4.120 -0.009 0.000 0.282 324 V C 0.324 176.272 176.094 -0.244 0.000 1.031 324 V CA -0.283 61.910 62.300 -0.180 0.000 0.881 324 V CB 1.659 33.268 31.823 -0.357 0.000 0.982 324 V HN 0.811 nan 8.190 nan 0.000 0.451 325 S N 4.176 119.730 115.700 -0.244 0.000 2.478 325 S HA 0.553 5.018 4.470 -0.009 0.000 0.312 325 S C -1.014 173.335 174.600 -0.418 0.000 1.094 325 S CA -0.447 57.578 58.200 -0.290 0.000 1.081 325 S CB 1.130 64.210 63.200 -0.201 0.000 1.007 325 S HN 0.645 nan 8.310 nan 0.000 0.475 326 Y N 2.491 122.281 120.300 -0.850 0.000 2.323 326 Y HA 0.589 5.133 4.550 -0.009 0.000 0.331 326 Y C 0.050 175.615 175.900 -0.558 0.000 1.092 326 Y CA -0.111 57.473 58.100 -0.861 0.000 1.150 326 Y CB 1.096 38.650 38.460 -1.511 0.000 1.200 326 Y HN 0.581 nan 8.280 nan 0.000 0.472 327 S N 3.998 119.069 115.700 -1.050 0.000 2.614 327 S HA 0.848 5.313 4.470 -0.009 0.000 0.288 327 S C -0.896 173.197 174.600 -0.844 0.000 1.137 327 S CA -0.028 57.747 58.200 -0.709 0.000 0.992 327 S CB 0.897 63.869 63.200 -0.380 0.000 1.026 327 S HN 1.234 nan 8.310 nan 0.000 0.486 328 G N 1.528 110.091 108.800 -0.394 0.000 2.715 328 G HA2 0.480 4.435 3.960 -0.009 0.000 0.297 328 G HA3 0.480 4.435 3.960 -0.009 0.000 0.297 328 G C -0.272 174.663 174.900 0.058 0.000 1.386 328 G CA -0.234 44.787 45.100 -0.131 0.000 1.157 328 G HN 1.310 nan 8.290 nan 0.000 0.585 329 S N -0.289 115.429 115.700 0.029 0.000 3.614 329 S HA -0.055 4.409 4.470 -0.009 0.000 0.360 329 S C 1.941 176.576 174.600 0.059 0.000 1.023 329 S CA 2.119 60.350 58.200 0.052 0.000 1.114 329 S CB -1.243 62.005 63.200 0.082 0.000 0.907 329 S HN 2.857 nan 8.310 nan 0.000 0.470 330 G N -0.968 107.854 108.800 0.036 0.000 2.205 330 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.261 330 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.261 330 G C -0.022 174.923 174.900 0.074 0.000 0.980 330 G CA 0.278 45.402 45.100 0.040 0.000 0.632 330 G HN 0.723 nan 8.290 nan 0.000 0.533 331 L N 1.087 122.387 121.223 0.128 0.000 2.305 331 L HA 0.537 4.871 4.340 -0.009 0.000 0.281 331 L C -0.123 176.861 176.870 0.190 0.000 1.085 331 L CA -0.678 54.298 54.840 0.228 0.000 0.813 331 L CB 1.041 43.331 42.059 0.384 0.000 1.157 331 L HN 0.086 nan 8.230 nan 0.000 0.436 332 N N 4.620 123.446 118.700 0.211 0.000 2.397 332 N HA 0.501 5.235 4.740 -0.009 0.000 0.291 332 N C -1.659 174.007 175.510 0.260 0.000 1.065 332 N CA -0.484 52.622 53.050 0.094 0.000 0.884 332 N CB 2.707 41.211 38.487 0.029 0.000 1.551 332 N HN 0.616 nan 8.380 nan 0.000 0.487 333 W N 0.882 122.296 121.300 0.191 0.000 3.066 333 W HA 0.535 5.190 4.660 -0.009 0.000 0.330 333 W C -1.373 175.219 176.519 0.122 0.000 1.253 333 W CA -0.741 56.717 57.345 0.187 0.000 1.187 333 W CB 1.182 30.853 29.460 0.351 0.000 1.434 333 W HN 0.231 nan 8.180 nan 0.000 0.572 334 R N 1.251 122.010 120.500 0.431 0.000 2.837 334 R HA 0.749 5.083 4.340 -0.009 0.000 0.271 334 R C -0.497 175.951 176.300 0.247 0.000 0.993 334 R CA -0.940 55.286 56.100 0.210 0.000 0.931 334 R CB 2.712 33.047 30.300 0.058 0.000 1.206 334 R HN 0.444 nan 8.270 nan 0.000 0.474 335 V N -1.823 118.121 119.914 0.051 0.000 3.102 335 V HA 0.494 4.608 4.120 -0.009 0.000 0.312 335 V C -0.839 175.155 176.094 -0.167 0.000 1.135 335 V CA -1.108 61.160 62.300 -0.053 0.000 1.022 335 V CB 1.940 33.686 31.823 -0.129 0.000 1.056 335 V HN 0.800 nan 8.190 nan 0.000 0.436 336 Q N 1.213 120.920 119.800 -0.154 0.000 2.241 336 Q HA 0.726 5.060 4.340 -0.009 0.000 0.254 336 Q C -0.930 174.930 176.000 -0.232 0.000 0.917 336 Q CA -0.620 55.058 55.803 -0.208 0.000 0.919 336 Q CB 1.886 30.534 28.738 -0.150 0.000 1.237 336 Q HN 1.303 nan 8.270 nan 0.000 0.434 337 V N 1.108 120.827 119.914 -0.325 0.000 2.709 337 V HA 0.603 4.717 4.120 -0.009 0.000 0.308 337 V C -1.250 174.690 176.094 -0.255 0.000 1.062 337 V CA -1.087 61.069 62.300 -0.239 0.000 0.901 337 V CB 2.038 33.740 31.823 -0.201 0.000 1.003 337 V HN 0.748 nan 8.190 nan 0.000 0.425 338 N N 2.962 121.594 118.700 -0.113 0.000 2.437 338 N HA 0.713 5.448 4.740 -0.009 0.000 0.259 338 N C -0.474 175.047 175.510 0.018 0.000 0.983 338 N CA -0.100 52.904 53.050 -0.076 0.000 0.937 338 N CB 1.650 40.112 38.487 -0.042 0.000 1.122 338 N HN 1.094 nan 8.380 nan 0.000 0.499 339 S N 0.752 116.492 115.700 0.067 0.000 2.536 339 S HA 0.499 4.964 4.470 -0.009 0.000 0.287 339 S C -1.045 173.634 174.600 0.132 0.000 1.101 339 S CA -1.066 57.233 58.200 0.165 0.000 0.950 339 S CB 1.786 65.174 63.200 0.314 0.000 1.056 339 S HN 0.195 nan 8.310 nan 0.000 0.481 340 D N 1.734 122.184 120.400 0.082 0.000 2.302 340 D HA 0.436 5.071 4.640 -0.009 0.000 0.248 340 D C -0.207 176.002 176.300 -0.153 0.000 1.094 340 D CA 0.037 53.968 54.000 -0.114 0.000 0.897 340 D CB 0.930 41.607 40.800 -0.205 0.000 1.200 340 D HN 0.560 nan 8.370 nan 0.000 0.429 341 I N 1.709 122.082 120.570 -0.328 0.000 2.404 341 I HA 0.319 4.484 4.170 -0.009 0.000 0.293 341 I C -0.709 175.078 176.117 -0.550 0.000 0.992 341 I CA -0.767 60.384 61.300 -0.248 0.000 1.149 341 I CB 1.012 38.929 38.000 -0.138 0.000 1.315 341 I HN 0.088 nan 8.210 nan 0.000 0.446 342 F N 6.342 126.307 119.950 0.024 0.000 2.493 342 F HA 0.542 5.063 4.527 -0.010 0.000 0.329 342 F C -0.058 175.738 175.800 -0.007 0.000 1.126 342 F CA -0.582 57.399 58.000 -0.032 0.000 0.937 342 F CB 1.391 40.435 39.000 0.072 0.000 1.146 342 F HN 0.119 nan 8.300 nan 0.000 0.442 343 I N 4.331 124.907 120.570 0.010 0.000 2.339 343 I HA 0.504 4.668 4.170 -0.009 0.000 0.290 343 I C -0.996 175.126 176.117 0.008 0.000 0.994 343 I CA -0.833 60.455 61.300 -0.021 0.000 1.191 343 I CB 1.489 39.422 38.000 -0.111 0.000 1.343 343 I HN 0.244 nan 8.210 nan 0.000 0.458 344 V N 5.989 125.956 119.914 0.087 0.000 2.524 344 V HA 0.310 4.424 4.120 -0.009 0.000 0.297 344 V C -0.109 175.958 176.094 -0.045 0.000 1.035 344 V CA -0.558 61.792 62.300 0.083 0.000 0.867 344 V CB 1.314 33.275 31.823 0.229 0.000 1.004 344 V HN 0.859 nan 8.190 nan 0.000 0.426 345 D N 2.830 122.992 120.400 -0.398 0.000 3.452 345 D HA -0.244 4.391 4.640 -0.009 0.000 0.164 345 D C 0.553 176.578 176.300 -0.457 0.000 1.074 345 D CA 1.632 55.149 54.000 -0.805 0.000 1.069 345 D CB -0.195 40.457 40.800 -0.248 0.000 0.527 345 D HN 0.684 nan 8.370 nan 0.000 0.558 346 D N 0.138 120.413 120.400 -0.208 0.000 2.336 346 D HA 0.081 4.715 4.640 -0.009 0.000 0.228 346 D C -0.162 175.882 176.300 -0.426 0.000 1.120 346 D CA 0.296 54.157 54.000 -0.231 0.000 0.839 346 D CB -0.078 40.599 40.800 -0.206 0.000 0.932 346 D HN 0.218 nan 8.370 nan 0.000 0.509 347 Y N 0.210 120.412 120.300 -0.164 0.000 2.446 347 Y HA 0.444 4.990 4.550 -0.007 0.000 0.338 347 Y C 0.212 175.875 175.900 -0.394 0.000 1.055 347 Y CA -0.920 57.008 58.100 -0.287 0.000 1.101 347 Y CB 2.123 40.421 38.460 -0.270 0.000 1.221 347 Y HN -0.198 nan 8.280 nan 0.000 0.460 348 I N 3.298 123.600 120.570 -0.446 0.000 2.441 348 I HA 0.396 4.561 4.170 -0.009 0.000 0.295 348 I C -1.112 174.656 176.117 -0.581 0.000 0.994 348 I CA -0.603 60.407 61.300 -0.482 0.000 1.144 348 I CB 0.811 38.453 38.000 -0.597 0.000 1.314 348 I HN 0.625 nan 8.210 nan 0.000 0.445 349 H N 7.941 126.987 119.070 -0.040 0.000 2.589 349 H HA 0.442 4.992 4.556 -0.009 0.000 0.335 349 H C -0.990 174.419 175.328 0.135 0.000 1.019 349 H CA -0.485 55.616 56.048 0.089 0.000 1.213 349 H CB 1.921 31.797 29.762 0.191 0.000 1.472 349 H HN 0.449 nan 8.280 nan 0.000 0.508 350 I N 3.099 123.829 120.570 0.266 0.000 2.328 350 I HA 0.135 4.300 4.170 -0.009 0.000 0.287 350 I C 0.007 176.323 176.117 0.332 0.000 1.012 350 I CA -0.411 61.061 61.300 0.286 0.000 1.195 350 I CB 0.835 39.031 38.000 0.328 0.000 1.350 350 I HN 0.450 nan 8.210 nan 0.000 0.464 351 C N 7.547 127.046 119.300 0.331 0.000 2.116 351 C HA 0.386 4.841 4.460 -0.009 0.000 0.367 351 C C 0.648 175.814 174.990 0.292 0.000 1.039 351 C CA -0.850 58.361 59.018 0.321 0.000 1.465 351 C CB -1.531 26.434 27.740 0.375 0.000 1.783 351 C HN 0.573 nan 8.230 nan 0.000 0.470 352 L N 5.811 127.218 121.223 0.306 0.000 2.416 352 L HA 0.282 4.617 4.340 -0.009 0.000 0.272 352 L C -1.584 175.455 176.870 0.282 0.000 1.161 352 L CA -0.911 54.116 54.840 0.312 0.000 0.845 352 L CB 0.419 42.694 42.059 0.361 0.000 1.119 352 L HN 0.317 nan 8.230 nan 0.000 0.464 353 P HA 0.207 nan 4.420 nan 0.000 0.278 353 P C -0.833 176.637 177.300 0.283 0.000 1.266 353 P CA -0.640 62.596 63.100 0.227 0.000 0.807 353 P CB 0.985 32.791 31.700 0.177 0.000 1.094 354 A N 1.392 124.326 122.820 0.190 0.000 2.531 354 A HA 0.440 4.755 4.320 -0.009 0.000 0.236 354 A C -0.025 177.684 177.584 0.208 0.000 1.062 354 A CA 0.403 52.517 52.037 0.130 0.000 0.760 354 A CB -1.044 18.001 19.000 0.075 0.000 0.995 354 A HN 0.557 nan 8.150 nan 0.000 0.501 355 F N -0.745 119.281 119.950 0.126 0.000 2.662 355 F HA 0.699 5.220 4.527 -0.009 0.000 0.312 355 F C -1.160 174.685 175.800 0.075 0.000 1.113 355 F CA -1.487 56.546 58.000 0.055 0.000 0.951 355 F CB 1.329 40.327 39.000 -0.004 0.000 1.344 355 F HN 0.379 nan 8.300 nan 0.000 0.462 356 D N 0.662 121.180 120.400 0.198 0.000 2.278 356 D HA 0.571 5.206 4.640 -0.009 0.000 0.245 356 D C -0.162 176.057 176.300 -0.136 0.000 1.052 356 D CA -0.163 53.844 54.000 0.012 0.000 0.834 356 D CB 2.054 42.793 40.800 -0.102 0.000 1.194 356 D HN 0.980 nan 8.370 nan 0.000 0.481 357 G N 0.395 108.987 108.800 -0.347 0.000 3.251 357 G HA2 0.618 4.573 3.960 -0.009 0.000 0.248 357 G HA3 0.618 4.573 3.960 -0.009 0.000 0.248 357 G C -0.833 173.228 174.900 -1.399 0.000 1.320 357 G CA -0.405 43.941 45.100 -1.257 0.000 0.982 357 G HN 0.289 nan 8.290 nan 0.000 0.575 358 F N -0.265 118.694 119.950 -1.652 0.000 2.809 358 F HA 0.558 5.079 4.527 -0.009 0.000 0.347 358 F C 1.217 176.827 175.800 -0.318 0.000 1.306 358 F CA -0.559 56.958 58.000 -0.804 0.000 1.084 358 F CB 0.074 38.668 39.000 -0.677 0.000 1.761 358 F HN 0.210 nan 8.300 nan 0.000 0.485 359 S N 1.729 117.518 115.700 0.148 0.000 2.562 359 S HA 0.412 4.877 4.470 -0.009 0.000 0.281 359 S C -0.310 174.539 174.600 0.415 0.000 1.333 359 S CA -0.417 57.856 58.200 0.122 0.000 1.052 359 S CB -0.210 62.913 63.200 -0.128 0.000 0.884 359 S HN 0.413 nan 8.310 nan 0.000 0.506 360 I N -0.599 120.251 120.570 0.466 0.000 2.797 360 I HA 0.914 5.078 4.170 -0.009 0.000 0.307 360 I C -0.030 176.298 176.117 0.353 0.000 1.033 360 I CA -1.418 60.019 61.300 0.228 0.000 1.071 360 I CB 1.673 39.645 38.000 -0.046 0.000 1.255 360 I HN 0.581 nan 8.210 nan 0.000 0.445 361 A N 2.882 125.957 122.820 0.425 0.000 2.246 361 A HA 0.254 4.569 4.320 -0.009 0.000 0.291 361 A C 0.604 178.325 177.584 0.228 0.000 1.103 361 A CA -0.042 52.173 52.037 0.298 0.000 0.844 361 A CB 0.565 19.722 19.000 0.262 0.000 1.136 361 A HN 0.939 nan 8.150 nan 0.000 0.500 362 D N -0.581 119.912 120.400 0.155 0.000 2.123 362 D HA 0.063 4.697 4.640 -0.009 0.000 0.196 362 D C 0.835 177.200 176.300 0.108 0.000 0.992 362 D CA 2.119 56.184 54.000 0.108 0.000 0.833 362 D CB 0.027 40.877 40.800 0.083 0.000 0.954 362 D HN 0.699 nan 8.370 nan 0.000 0.455 363 G N -1.964 106.907 108.800 0.119 0.000 2.591 363 G HA2 0.635 4.589 3.960 -0.009 0.000 0.306 363 G HA3 0.635 4.589 3.960 -0.009 0.000 0.306 363 G C -0.492 174.467 174.900 0.097 0.000 1.334 363 G CA -0.178 44.978 45.100 0.093 0.000 0.981 363 G HN 0.338 nan 8.290 nan 0.000 0.491 364 G N 0.164 108.996 108.800 0.054 0.000 2.548 364 G HA2 0.563 4.518 3.960 -0.009 0.000 0.301 364 G HA3 0.563 4.518 3.960 -0.009 0.000 0.301 364 G C -2.111 172.668 174.900 -0.201 0.000 1.349 364 G CA -0.714 44.318 45.100 -0.114 0.000 0.792 364 G HN 0.486 nan 8.290 nan 0.000 0.481 365 D N -0.137 120.006 120.400 -0.428 0.000 2.362 365 D HA 0.538 5.173 4.640 -0.009 0.000 0.247 365 D C -0.949 175.154 176.300 -0.329 0.000 1.050 365 D CA -0.313 53.504 54.000 -0.305 0.000 0.839 365 D CB 2.740 43.379 40.800 -0.269 0.000 1.283 365 D HN 0.255 nan 8.370 nan 0.000 0.477 366 L N 1.361 122.506 121.223 -0.130 0.000 2.305 366 L HA 0.387 4.722 4.340 -0.009 0.000 0.284 366 L C -0.728 176.054 176.870 -0.147 0.000 1.013 366 L CA -0.147 54.625 54.840 -0.114 0.000 0.819 366 L CB 1.413 43.482 42.059 0.017 0.000 1.227 366 L HN 0.180 nan 8.230 nan 0.000 0.417 367 S N 5.761 121.342 115.700 -0.199 0.000 2.478 367 S HA 0.650 5.115 4.470 -0.009 0.000 0.312 367 S C -0.667 173.807 174.600 -0.211 0.000 1.094 367 S CA -0.577 57.504 58.200 -0.199 0.000 1.081 367 S CB 1.099 64.177 63.200 -0.205 0.000 1.007 367 S HN 0.456 nan 8.310 nan 0.000 0.475 368 L N 3.335 124.372 121.223 -0.311 0.000 2.265 368 L HA 0.477 4.812 4.340 -0.009 0.000 0.289 368 L C 0.111 176.572 176.870 -0.682 0.000 1.033 368 L CA -0.830 53.702 54.840 -0.513 0.000 0.814 368 L CB 0.543 42.022 42.059 -0.967 0.000 1.203 368 L HN 0.489 nan 8.230 nan 0.000 0.423 369 N N 2.767 121.313 118.700 -0.256 0.000 2.482 369 N HA 0.143 4.878 4.740 -0.009 0.000 0.242 369 N C 0.093 175.580 175.510 -0.039 0.000 1.100 369 N CA -0.182 52.791 53.050 -0.129 0.000 0.946 369 N CB 0.319 38.826 38.487 0.033 0.000 1.227 369 N HN 0.338 nan 8.380 nan 0.000 0.508 370 F N 2.067 121.945 119.950 -0.119 0.000 2.797 370 F HA 0.109 4.631 4.527 -0.008 0.000 0.302 370 F C 1.898 177.715 175.800 0.029 0.000 1.130 370 F CA -0.119 57.795 58.000 -0.144 0.000 1.387 370 F CB -0.077 38.801 39.000 -0.203 0.000 1.107 370 F HN 0.316 nan 8.300 nan 0.000 0.577 371 V N -1.078 118.941 119.914 0.175 0.000 2.490 371 V HA -0.176 3.939 4.120 -0.009 0.000 0.250 371 V C 1.294 177.479 176.094 0.153 0.000 1.061 371 V CA 1.887 64.260 62.300 0.121 0.000 1.064 371 V CB -0.587 31.262 31.823 0.043 0.000 0.670 371 V HN 0.375 nan 8.190 nan 0.000 0.461 372 T N -2.105 112.576 114.554 0.213 0.000 2.916 372 T HA 0.572 4.916 4.350 -0.009 0.000 0.292 372 T C 0.578 175.482 174.700 0.341 0.000 1.055 372 T CA 0.518 62.740 62.100 0.203 0.000 1.009 372 T CB 1.753 70.690 68.868 0.114 0.000 1.118 372 T HN 0.683 nan 8.240 nan 0.000 0.497 373 G N 1.565 110.507 108.800 0.237 0.000 2.232 373 G HA2 -0.148 3.807 3.960 -0.009 0.000 0.226 373 G HA3 -0.148 3.807 3.960 -0.009 0.000 0.226 373 G C 0.052 175.147 174.900 0.325 0.000 0.996 373 G CA -0.017 45.197 45.100 0.190 0.000 0.626 373 G HN 0.840 nan 8.290 nan 0.000 0.509 374 L N 1.584 123.052 121.223 0.408 0.000 2.455 374 L HA 0.342 4.676 4.340 -0.009 0.000 0.272 374 L C 1.208 178.161 176.870 0.138 0.000 1.174 374 L CA -0.463 54.549 54.840 0.286 0.000 0.869 374 L CB 0.890 43.050 42.059 0.170 0.000 1.130 374 L HN 0.176 nan 8.230 nan 0.000 0.474 375 L N 6.066 127.346 121.223 0.094 0.000 2.418 375 L HA 0.179 4.514 4.340 -0.009 0.000 0.274 375 L C -1.871 175.010 176.870 0.019 0.000 1.135 375 L CA -1.578 53.287 54.840 0.041 0.000 0.870 375 L CB 0.923 42.992 42.059 0.017 0.000 1.154 375 L HN 0.345 nan 8.230 nan 0.000 0.462 376 P HA -0.017 nan 4.420 nan 0.000 0.264 376 P C -2.102 175.192 177.300 -0.009 0.000 1.179 376 P CA -0.530 62.573 63.100 0.004 0.000 0.763 376 P CB 0.034 31.738 31.700 0.007 0.000 0.806 377 P HA 0.146 nan 4.420 nan 0.000 0.263 377 P C -0.110 177.173 177.300 -0.028 0.000 1.448 377 P CA 0.148 63.237 63.100 -0.020 0.000 0.983 377 P CB 0.376 32.062 31.700 -0.025 0.000 1.481 378 L N 0.700 121.903 121.223 -0.033 0.000 2.490 378 L HA 0.148 4.482 4.340 -0.009 0.000 0.274 378 L C 0.628 177.484 176.870 -0.023 0.000 1.201 378 L CA 0.175 54.987 54.840 -0.047 0.000 0.869 378 L CB 0.234 42.255 42.059 -0.063 0.000 1.123 378 L HN -0.051 nan 8.230 nan 0.000 0.484 379 L N 1.997 123.201 121.223 -0.032 0.000 2.303 379 L HA 0.361 4.696 4.340 -0.009 0.000 0.266 379 L C 1.416 178.288 176.870 0.005 0.000 1.011 379 L CA -0.650 54.190 54.840 -0.000 0.000 0.818 379 L CB 1.783 43.844 42.059 0.003 0.000 1.326 379 L HN 0.565 nan 8.230 nan 0.000 0.435 380 T N 0.571 115.163 114.554 0.063 0.000 2.653 380 T HA -0.202 4.142 4.350 -0.009 0.000 0.268 380 T C 1.696 176.499 174.700 0.172 0.000 1.035 380 T CA 1.979 64.159 62.100 0.132 0.000 1.154 380 T CB -0.388 68.583 68.868 0.171 0.000 0.862 380 T HN 0.939 nan 8.240 nan 0.000 0.441 381 G N 1.532 110.406 108.800 0.124 0.000 2.485 381 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.221 381 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.221 381 G C 1.217 176.061 174.900 -0.093 0.000 1.115 381 G CA 0.899 46.036 45.100 0.061 0.000 0.751 381 G HN 0.421 nan 8.290 nan 0.000 0.567 382 D N 0.133 120.474 120.400 -0.098 0.000 2.351 382 D HA -0.078 4.556 4.640 -0.009 0.000 0.216 382 D C 2.575 178.722 176.300 -0.255 0.000 0.968 382 D CA 1.521 55.422 54.000 -0.165 0.000 0.899 382 D CB -0.072 40.641 40.800 -0.145 0.000 0.907 382 D HN 0.537 nan 8.370 nan 0.000 0.514 383 T N -2.593 111.802 114.554 -0.265 0.000 3.069 383 T HA 0.061 4.406 4.350 -0.009 0.000 0.252 383 T C 0.674 175.065 174.700 -0.515 0.000 1.053 383 T CA -0.439 61.466 62.100 -0.326 0.000 0.964 383 T CB 0.424 69.035 68.868 -0.429 0.000 1.005 383 T HN -0.026 nan 8.240 nan 0.000 0.532 384 E N 3.025 122.693 120.200 -0.887 0.000 2.376 384 E HA 0.194 4.539 4.350 -0.009 0.000 0.266 384 E C -2.469 173.601 176.600 -0.883 0.000 1.009 384 E CA -2.217 53.223 56.400 -1.601 0.000 0.902 384 E CB 0.671 29.576 29.700 -1.324 0.000 0.972 384 E HN 0.218 nan 8.360 nan 0.000 0.439 385 P HA 0.028 nan 4.420 nan 0.000 0.274 385 P C -0.364 176.357 177.300 -0.965 0.000 1.246 385 P CA 0.014 62.608 63.100 -0.844 0.000 0.795 385 P CB 0.854 31.689 31.700 -1.442 0.000 1.006 386 A N 1.588 123.871 122.820 -0.896 0.000 2.015 386 A HA -0.136 4.178 4.320 -0.009 0.000 0.219 386 A C 1.349 178.466 177.584 -0.778 0.000 1.163 386 A CA 1.325 52.902 52.037 -0.767 0.000 0.646 386 A CB -1.497 17.265 19.000 -0.398 0.000 0.806 386 A HN 0.652 nan 8.150 nan 0.000 0.448 387 F N -2.136 117.581 119.950 -0.390 0.000 2.731 387 F HA 0.255 4.775 4.527 -0.011 0.000 0.304 387 F C 1.017 176.727 175.800 -0.149 0.000 1.133 387 F CA -0.437 57.427 58.000 -0.227 0.000 1.380 387 F CB -1.090 37.844 39.000 -0.110 0.000 1.079 387 F HN 0.294 nan 8.300 nan 0.000 0.550 388 H N 1.193 120.158 119.070 -0.175 0.000 1.452 388 H HA -0.307 4.243 4.556 -0.011 0.000 0.090 388 H C 0.981 176.372 175.328 0.106 0.000 0.740 388 H CA 1.752 57.733 56.048 -0.112 0.000 1.901 388 H CB -1.557 28.170 29.762 -0.059 0.000 2.257 388 H HN 0.483 nan 8.280 nan 0.000 0.961 389 N N 3.627 122.529 118.700 0.336 0.000 2.279 389 N HA 0.035 4.770 4.740 -0.009 0.000 0.226 389 N C -0.862 174.790 175.510 0.238 0.000 1.126 389 N CA 0.040 53.277 53.050 0.311 0.000 0.846 389 N CB 0.036 38.677 38.487 0.256 0.000 1.050 389 N HN 0.215 nan 8.380 nan 0.000 0.502 390 D N 0.553 121.111 120.400 0.263 0.000 2.423 390 D HA 0.049 4.683 4.640 -0.009 0.000 0.238 390 D C 0.033 176.394 176.300 0.102 0.000 1.142 390 D CA -0.086 54.009 54.000 0.158 0.000 0.884 390 D CB 1.718 42.595 40.800 0.129 0.000 1.199 390 D HN -0.122 nan 8.370 nan 0.000 0.438 391 V N 2.560 122.499 119.914 0.043 0.000 2.461 391 V HA 0.333 4.447 4.120 -0.009 0.000 0.275 391 V C 0.616 176.676 176.094 -0.055 0.000 1.047 391 V CA -0.281 62.033 62.300 0.025 0.000 0.955 391 V CB 0.953 32.801 31.823 0.042 0.000 0.988 391 V HN 0.410 nan 8.190 nan 0.000 0.471 392 V N 2.501 122.368 119.914 -0.078 0.000 3.167 392 V HA 0.730 4.845 4.120 -0.009 0.000 0.310 392 V C -0.201 175.852 176.094 -0.067 0.000 1.207 392 V CA -0.655 61.536 62.300 -0.181 0.000 1.059 392 V CB 2.378 33.881 31.823 -0.533 0.000 1.079 392 V HN 0.615 nan 8.190 nan 0.000 0.446 393 T N 1.565 116.015 114.554 -0.174 0.000 3.466 393 T HA 0.361 4.705 4.350 -0.009 0.000 0.297 393 T C -1.040 173.566 174.700 -0.157 0.000 1.640 393 T CA 0.149 62.012 62.100 -0.394 0.000 1.631 393 T CB -0.686 67.760 68.868 -0.705 0.000 0.928 393 T HN 0.690 nan 8.240 nan 0.000 0.688 394 Y N 1.161 121.455 120.300 -0.010 0.000 2.320 394 Y HA 0.481 5.025 4.550 -0.011 0.000 0.334 394 Y C 1.058 177.085 175.900 0.213 0.000 1.055 394 Y CA 0.166 58.312 58.100 0.077 0.000 1.143 394 Y CB 0.911 39.435 38.460 0.107 0.000 1.193 394 Y HN 0.640 nan 8.280 nan 0.000 0.477 395 G N 3.891 112.466 108.800 -0.374 0.000 2.246 395 G HA2 -0.179 3.775 3.960 -0.009 0.000 0.273 395 G HA3 -0.179 3.775 3.960 -0.009 0.000 0.273 395 G C 0.071 175.046 174.900 0.125 0.000 1.055 395 G CA 0.051 45.089 45.100 -0.104 0.000 0.851 395 G HN 1.160 nan 8.290 nan 0.000 0.500 396 A N -0.264 122.619 122.820 0.104 0.000 2.520 396 A HA 0.596 4.910 4.320 -0.009 0.000 0.245 396 A C 0.630 178.312 177.584 0.163 0.000 1.072 396 A CA 1.209 53.383 52.037 0.228 0.000 0.761 396 A CB 0.247 19.317 19.000 0.116 0.000 1.004 396 A HN 1.568 nan 8.150 nan 0.000 0.499 397 Q N 0.660 120.585 119.800 0.209 0.000 2.565 397 Q HA 0.631 4.965 4.340 -0.009 0.000 0.294 397 Q C -1.066 175.020 176.000 0.143 0.000 1.005 397 Q CA -0.970 54.921 55.803 0.146 0.000 0.771 397 Q CB 0.960 29.783 28.738 0.141 0.000 1.486 397 Q HN 0.434 nan 8.270 nan 0.000 0.422 398 T N 0.860 115.474 114.554 0.100 0.000 2.856 398 T HA 0.445 4.790 4.350 -0.009 0.000 0.292 398 T C -0.775 173.969 174.700 0.074 0.000 0.980 398 T CA -0.590 61.557 62.100 0.078 0.000 1.091 398 T CB 1.277 70.175 68.868 0.049 0.000 0.936 398 T HN 0.415 nan 8.240 nan 0.000 0.503 399 V N 2.167 122.113 119.914 0.054 0.000 2.569 399 V HA 0.724 4.838 4.120 -0.009 0.000 0.301 399 V C -0.705 175.375 176.094 -0.024 0.000 1.044 399 V CA -0.860 61.462 62.300 0.036 0.000 0.874 399 V CB 1.204 33.070 31.823 0.071 0.000 1.002 399 V HN 1.124 nan 8.190 nan 0.000 0.424 400 A N 8.110 130.918 122.820 -0.020 0.000 2.276 400 A HA 0.830 5.144 4.320 -0.009 0.000 0.300 400 A C -0.531 177.029 177.584 -0.039 0.000 1.235 400 A CA -0.380 51.647 52.037 -0.017 0.000 0.867 400 A CB 0.173 19.178 19.000 0.009 0.000 1.137 400 A HN 0.841 nan 8.150 nan 0.000 0.527 401 I N 2.336 122.816 120.570 -0.151 0.000 2.433 401 I HA 0.441 4.606 4.170 -0.009 0.000 0.292 401 I C 0.799 176.697 176.117 -0.364 0.000 1.001 401 I CA -0.618 60.468 61.300 -0.357 0.000 1.119 401 I CB 2.271 39.826 38.000 -0.742 0.000 1.289 401 I HN 0.679 nan 8.210 nan 0.000 0.438 402 G N 7.267 115.790 108.800 -0.461 0.000 2.338 402 G HA2 0.575 4.530 3.960 -0.009 0.000 0.295 402 G HA3 0.575 4.530 3.960 -0.009 0.000 0.295 402 G C -0.529 174.033 174.900 -0.564 0.000 1.132 402 G CA -0.392 44.199 45.100 -0.848 0.000 0.922 402 G HN 0.436 nan 8.290 nan 0.000 0.427 403 L N 2.861 123.769 121.223 -0.525 0.000 2.282 403 L HA 0.649 4.984 4.340 -0.009 0.000 0.288 403 L C 0.508 177.224 176.870 -0.256 0.000 1.033 403 L CA -0.540 54.046 54.840 -0.424 0.000 0.807 403 L CB 1.581 43.264 42.059 -0.627 0.000 1.209 403 L HN 0.683 nan 8.230 nan 0.000 0.423 404 S N 0.662 116.290 115.700 -0.120 0.000 2.705 404 S HA 0.500 4.965 4.470 -0.009 0.000 0.280 404 S C -0.282 174.327 174.600 0.014 0.000 1.174 404 S CA -0.674 57.488 58.200 -0.064 0.000 0.823 404 S CB 2.028 65.169 63.200 -0.099 0.000 1.162 404 S HN 0.344 nan 8.310 nan 0.000 0.487 405 S N -0.145 115.557 115.700 0.003 0.000 2.711 405 S HA 0.599 5.064 4.470 -0.009 0.000 0.247 405 S C 1.006 175.607 174.600 0.002 0.000 1.079 405 S CA -0.040 58.168 58.200 0.013 0.000 1.050 405 S CB 0.077 63.285 63.200 0.013 0.000 0.885 405 S HN 1.799 nan 8.310 nan 0.000 0.498 406 G N 0.743 109.537 108.800 -0.009 0.000 2.238 406 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.217 406 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.217 406 G C 0.456 175.346 174.900 -0.017 0.000 0.996 406 G CA -0.211 44.883 45.100 -0.011 0.000 0.632 406 G HN 0.788 nan 8.290 nan 0.000 0.503 407 G N -0.384 108.404 108.800 -0.020 0.000 2.641 407 G HA2 0.526 4.481 3.960 -0.009 0.000 0.239 407 G HA3 0.526 4.481 3.960 -0.009 0.000 0.239 407 G C 0.226 175.106 174.900 -0.033 0.000 1.402 407 G CA 0.536 45.623 45.100 -0.021 0.000 1.046 407 G HN 0.666 nan 8.290 nan 0.000 0.565 408 T N 2.762 117.300 114.554 -0.027 0.000 2.831 408 T HA 0.300 4.645 4.350 -0.009 0.000 0.291 408 T C -2.086 172.570 174.700 -0.074 0.000 0.981 408 T CA -0.189 61.894 62.100 -0.029 0.000 1.174 408 T CB 0.739 69.603 68.868 -0.008 0.000 0.929 408 T HN 0.170 nan 8.240 nan 0.000 0.532 409 P HA 0.182 nan 4.420 nan 0.000 0.271 409 P C -0.466 176.644 177.300 -0.317 0.000 1.216 409 P CA -0.426 62.487 63.100 -0.312 0.000 0.776 409 P CB 0.497 31.868 31.700 -0.549 0.000 0.881 410 Q N 2.125 121.731 119.800 -0.324 0.000 2.290 410 Q HA 0.281 4.616 4.340 -0.009 0.000 0.259 410 Q C -1.230 174.562 176.000 -0.347 0.000 0.941 410 Q CA -0.625 55.044 55.803 -0.223 0.000 0.912 410 Q CB 0.421 29.084 28.738 -0.125 0.000 1.244 410 Q HN 0.372 nan 8.270 nan 0.000 0.441 411 Y N 3.535 123.773 120.300 -0.103 0.000 2.365 411 Y HA 0.239 4.783 4.550 -0.009 0.000 0.340 411 Y C 0.075 175.903 175.900 -0.120 0.000 1.016 411 Y CA -0.440 57.586 58.100 -0.123 0.000 1.196 411 Y CB 0.808 39.209 38.460 -0.099 0.000 1.167 411 Y HN 0.423 nan 8.280 nan 0.000 0.509 412 M N 2.194 121.760 119.600 -0.058 0.000 2.268 412 M HA 0.295 4.770 4.480 -0.009 0.000 0.344 412 M C -0.315 175.953 176.300 -0.055 0.000 1.106 412 M CA -0.772 54.484 55.300 -0.074 0.000 1.010 412 M CB 1.484 33.997 32.600 -0.145 0.000 1.649 412 M HN 0.414 nan 8.290 nan 0.000 0.443 413 S N 3.785 119.470 115.700 -0.025 0.000 2.485 413 S HA 0.300 4.765 4.470 -0.009 0.000 0.312 413 S C 0.264 174.856 174.600 -0.014 0.000 1.102 413 S CA -0.590 57.601 58.200 -0.014 0.000 1.066 413 S CB 0.183 63.385 63.200 0.004 0.000 1.102 413 S HN 0.410 nan 8.310 nan 0.000 0.519 414 K N 2.179 122.560 120.400 -0.033 0.000 2.132 414 K HA 0.361 4.675 4.320 -0.009 0.000 0.241 414 K C -0.252 176.371 176.600 0.038 0.000 1.000 414 K CA -0.955 55.323 56.287 -0.016 0.000 0.911 414 K CB 0.571 33.026 32.500 -0.074 0.000 1.093 414 K HN 0.268 nan 8.250 nan 0.000 0.460 415 N N 1.726 120.469 118.700 0.073 0.000 2.417 415 N HA 0.301 5.035 4.740 -0.009 0.000 0.274 415 N C -1.698 173.876 175.510 0.106 0.000 0.987 415 N CA -0.456 52.692 53.050 0.163 0.000 0.912 415 N CB 0.678 39.332 38.487 0.279 0.000 1.177 415 N HN 0.501 nan 8.380 nan 0.000 0.490 416 L N 3.943 125.263 121.223 0.161 0.000 2.346 416 L HA 0.847 5.182 4.340 -0.009 0.000 0.274 416 L C -1.537 175.497 176.870 0.273 0.000 1.007 416 L CA -0.731 54.156 54.840 0.078 0.000 0.818 416 L CB 0.884 43.029 42.059 0.144 0.000 1.284 416 L HN 0.718 nan 8.230 nan 0.000 0.424 417 W N 3.036 124.420 121.300 0.139 0.000 3.118 417 W HA 0.637 5.292 4.660 -0.009 0.000 0.328 417 W C -1.934 174.681 176.519 0.161 0.000 1.239 417 W CA -1.220 56.210 57.345 0.142 0.000 1.176 417 W CB 0.389 29.908 29.460 0.099 0.000 1.433 417 W HN 0.189 nan 8.180 nan 0.000 0.562 418 V N 2.431 122.641 119.914 0.492 0.000 2.479 418 V HA 0.003 4.118 4.120 -0.009 0.000 0.281 418 V C 0.744 177.096 176.094 0.431 0.000 1.031 418 V CA 0.793 63.317 62.300 0.374 0.000 1.038 418 V CB 0.756 32.816 31.823 0.395 0.000 0.981 418 V HN 0.897 nan 8.190 nan 0.000 0.478 419 E N 3.873 124.244 120.200 0.285 0.000 2.152 419 E HA 0.160 4.505 4.350 -0.009 0.000 0.195 419 E C 0.656 177.361 176.600 0.175 0.000 0.934 419 E CA 0.128 56.701 56.400 0.289 0.000 0.869 419 E CB 0.587 30.409 29.700 0.203 0.000 0.842 419 E HN 0.745 nan 8.360 nan 0.000 0.472 420 Q N -0.513 119.374 119.800 0.147 0.000 2.403 420 Q HA 0.213 4.548 4.340 -0.009 0.000 0.267 420 Q C -2.276 173.827 176.000 0.172 0.000 0.991 420 Q CA -0.633 55.269 55.803 0.165 0.000 0.906 420 Q CB 1.175 29.979 28.738 0.111 0.000 1.422 420 Q HN 0.256 nan 8.270 nan 0.000 0.400 421 W N 3.604 124.912 121.300 0.014 0.000 2.478 421 W HA 0.553 5.210 4.660 -0.004 0.000 0.318 421 W C -1.053 175.471 176.519 0.008 0.000 1.062 421 W CA -0.217 57.117 57.345 -0.019 0.000 1.210 421 W CB 1.463 30.881 29.460 -0.070 0.000 1.325 421 W HN 0.597 nan 8.180 nan 0.000 0.496 422 Q N 4.878 124.431 119.800 -0.412 0.000 2.275 422 Q HA 0.148 4.482 4.340 -0.009 0.000 0.258 422 Q C -0.772 174.798 176.000 -0.716 0.000 0.960 422 Q CA -0.382 55.196 55.803 -0.375 0.000 0.801 422 Q CB 1.223 29.874 28.738 -0.146 0.000 1.302 422 Q HN 0.574 nan 8.270 nan 0.000 0.433 423 D N 3.522 123.482 120.400 -0.734 0.000 2.697 423 D HA -0.223 4.411 4.640 -0.009 0.000 0.235 423 D C 0.559 176.476 176.300 -0.639 0.000 1.167 423 D CA 1.813 55.502 54.000 -0.520 0.000 0.656 423 D CB -0.934 39.723 40.800 -0.238 0.000 1.025 423 D HN 1.126 nan 8.370 nan 0.000 0.419 424 G N -1.861 106.207 108.800 -1.220 0.000 2.162 424 G HA2 -0.303 3.652 3.960 -0.009 0.000 0.260 424 G HA3 -0.303 3.652 3.960 -0.009 0.000 0.260 424 G C 0.307 174.905 174.900 -0.503 0.000 0.976 424 G CA 0.294 45.045 45.100 -0.581 0.000 0.655 424 G HN 0.588 nan 8.290 nan 0.000 0.533 425 V N 1.059 120.522 119.914 -0.752 0.000 2.409 425 V HA 0.645 4.760 4.120 -0.009 0.000 0.291 425 V C 0.140 175.960 176.094 -0.456 0.000 1.020 425 V CA -0.878 61.136 62.300 -0.478 0.000 0.848 425 V CB 1.657 33.277 31.823 -0.337 0.000 0.990 425 V HN 0.384 nan 8.190 nan 0.000 0.430 426 L N 6.152 127.206 121.223 -0.281 0.000 2.260 426 L HA 0.509 4.844 4.340 -0.009 0.000 0.289 426 L C 0.230 177.034 176.870 -0.110 0.000 1.057 426 L CA 0.125 54.926 54.840 -0.066 0.000 0.811 426 L CB 0.744 42.887 42.059 0.140 0.000 1.184 426 L HN 0.664 nan 8.230 nan 0.000 0.429 427 R N 5.752 126.216 120.500 -0.060 0.000 2.207 427 R HA 0.561 4.896 4.340 -0.009 0.000 0.334 427 R C -1.429 174.855 176.300 -0.027 0.000 1.013 427 R CA -0.508 55.551 56.100 -0.067 0.000 0.858 427 R CB 0.468 30.727 30.300 -0.069 0.000 1.094 427 R HN 0.724 nan 8.270 nan 0.000 0.457 428 L N 3.825 125.018 121.223 -0.051 0.000 2.325 428 L HA 0.554 4.888 4.340 -0.009 0.000 0.278 428 L C 0.040 176.805 176.870 -0.175 0.000 1.023 428 L CA -1.185 53.623 54.840 -0.053 0.000 0.811 428 L CB 1.549 43.625 42.059 0.029 0.000 1.249 428 L HN 0.460 nan 8.230 nan 0.000 0.431 429 R N 1.744 121.990 120.500 -0.423 0.000 2.368 429 R HA 0.623 4.957 4.340 -0.009 0.000 0.302 429 R C -1.418 174.535 176.300 -0.579 0.000 1.002 429 R CA -0.377 55.345 56.100 -0.630 0.000 0.929 429 R CB 1.387 31.000 30.300 -1.145 0.000 1.073 429 R HN 0.407 nan 8.270 nan 0.000 0.464 430 V N 5.569 125.315 119.914 -0.280 0.000 2.419 430 V HA 0.414 4.529 4.120 -0.009 0.000 0.287 430 V C -0.686 175.376 176.094 -0.053 0.000 1.017 430 V CA -0.595 61.651 62.300 -0.090 0.000 0.844 430 V CB 0.996 32.949 31.823 0.217 0.000 1.011 430 V HN 0.967 nan 8.190 nan 0.000 0.429 431 E N 3.475 123.622 120.200 -0.088 0.000 2.458 431 E HA 0.825 5.170 4.350 -0.009 0.000 0.278 431 E C -0.023 176.608 176.600 0.052 0.000 1.004 431 E CA -0.464 55.938 56.400 0.003 0.000 0.823 431 E CB 2.303 32.009 29.700 0.011 0.000 1.396 431 E HN 1.257 nan 8.360 nan 0.000 0.463 432 G N -0.992 107.848 108.800 0.067 0.000 2.795 432 G HA2 0.229 4.184 3.960 -0.009 0.000 0.664 432 G HA3 0.229 4.184 3.960 -0.009 0.000 0.664 432 G C 0.749 175.671 174.900 0.038 0.000 1.381 432 G CA 0.443 45.585 45.100 0.070 0.000 0.853 432 G HN 1.906 nan 8.290 nan 0.000 0.545 433 G N -1.304 107.516 108.800 0.033 0.000 2.176 433 G HA2 0.453 4.407 3.960 -0.009 0.000 0.253 433 G HA3 0.453 4.407 3.960 -0.009 0.000 0.253 433 G C 1.675 176.576 174.900 0.001 0.000 0.979 433 G CA 0.722 45.829 45.100 0.012 0.000 0.641 433 G HN 3.312 nan 8.290 nan 0.000 0.530 434 G N -1.497 107.310 108.800 0.011 0.000 2.750 434 G HA2 0.307 4.261 3.960 -0.009 0.000 0.228 434 G HA3 0.307 4.261 3.960 -0.009 0.000 0.228 434 G C -0.026 174.871 174.900 -0.006 0.000 1.367 434 G CA 0.822 45.928 45.100 0.009 0.000 0.871 434 G HN 1.997 nan 8.290 nan 0.000 0.560 435 S N -1.765 113.934 115.700 -0.001 0.000 2.643 435 S HA 0.770 5.234 4.470 -0.009 0.000 0.270 435 S C -0.535 174.067 174.600 0.004 0.000 1.166 435 S CA 0.082 58.275 58.200 -0.011 0.000 0.815 435 S CB 1.195 64.423 63.200 0.047 0.000 1.139 435 S HN 1.801 nan 8.310 nan 0.000 0.472 436 I N -1.109 119.469 120.570 0.015 0.000 3.174 436 I HA 0.654 4.819 4.170 -0.009 0.000 0.313 436 I C -0.435 175.792 176.117 0.184 0.000 1.155 436 I CA -0.824 60.507 61.300 0.053 0.000 0.977 436 I CB 1.806 39.803 38.000 -0.004 0.000 1.248 436 I HN 0.407 nan 8.210 nan 0.000 0.453 437 T N 3.536 118.165 114.554 0.126 0.000 2.870 437 T HA 0.349 4.694 4.350 -0.009 0.000 0.300 437 T C -0.460 174.338 174.700 0.163 0.000 0.989 437 T CA 0.295 62.465 62.100 0.118 0.000 1.139 437 T CB -0.427 68.468 68.868 0.045 0.000 0.920 437 T HN 0.834 nan 8.240 nan 0.000 0.537 438 H N -0.350 118.715 119.070 -0.008 0.000 3.037 438 H HA 0.369 4.919 4.556 -0.009 0.000 0.336 438 H C -0.753 174.577 175.328 0.003 0.000 1.323 438 H CA -0.897 55.139 56.048 -0.020 0.000 1.159 438 H CB 0.604 30.337 29.762 -0.048 0.000 1.882 438 H HN 0.394 nan 8.280 nan 0.000 0.535 439 S N 0.698 116.394 115.700 -0.006 0.000 2.549 439 S HA 0.177 4.642 4.470 -0.009 0.000 0.225 439 S C 0.227 174.881 174.600 0.090 0.000 1.039 439 S CA -0.278 57.909 58.200 -0.022 0.000 0.942 439 S CB 0.301 63.506 63.200 0.008 0.000 0.881 439 S HN 0.554 nan 8.310 nan 0.000 0.503 440 N N 1.701 120.473 118.700 0.120 0.000 2.229 440 N HA 0.442 5.176 4.740 -0.009 0.000 0.298 440 N C -1.451 174.065 175.510 0.010 0.000 1.114 440 N CA -0.173 52.892 53.050 0.026 0.000 0.776 440 N CB 2.359 40.825 38.487 -0.035 0.000 1.501 440 N HN 0.222 nan 8.380 nan 0.000 0.474 441 S N -0.044 115.600 115.700 -0.093 0.000 2.532 441 S HA 0.383 4.848 4.470 -0.009 0.000 0.299 441 S C -0.655 173.894 174.600 -0.084 0.000 1.105 441 S CA -0.901 57.228 58.200 -0.118 0.000 1.018 441 S CB 2.521 65.704 63.200 -0.029 0.000 1.021 441 S HN 0.433 nan 8.310 nan 0.000 0.483 442 K N 2.716 123.002 120.400 -0.189 0.000 2.334 442 K HA 0.288 4.603 4.320 -0.009 0.000 0.265 442 K C -1.618 174.885 176.600 -0.163 0.000 1.039 442 K CA -0.472 55.746 56.287 -0.114 0.000 0.920 442 K CB 0.483 32.915 32.500 -0.115 0.000 1.160 442 K HN 0.724 nan 8.250 nan 0.000 0.451 443 W N 5.633 126.692 121.300 -0.403 0.000 2.376 443 W HA 0.301 4.955 4.660 -0.010 0.000 0.322 443 W C -1.855 174.451 176.519 -0.355 0.000 1.160 443 W CA -1.891 55.153 57.345 -0.502 0.000 1.218 443 W CB 0.682 29.430 29.460 -1.186 0.000 1.205 443 W HN 0.470 nan 8.180 nan 0.000 0.559 444 P HA 0.309 nan 4.420 nan 0.000 0.278 444 P C -0.673 176.682 177.300 0.092 0.000 1.266 444 P CA -0.473 62.654 63.100 0.045 0.000 0.807 444 P CB 0.693 32.421 31.700 0.047 0.000 1.094 445 A N 2.068 124.953 122.820 0.108 0.000 2.546 445 A HA 0.352 4.667 4.320 -0.009 0.000 0.243 445 A C 0.309 177.999 177.584 0.175 0.000 1.063 445 A CA 0.451 52.582 52.037 0.157 0.000 0.757 445 A CB -0.862 18.217 19.000 0.132 0.000 0.991 445 A HN 0.494 nan 8.150 nan 0.000 0.503 446 M N 2.095 121.833 119.600 0.230 0.000 2.326 446 M HA 0.300 4.774 4.480 -0.009 0.000 0.292 446 M C -0.717 175.734 176.300 0.252 0.000 1.081 446 M CA -0.160 55.283 55.300 0.239 0.000 0.919 446 M CB 2.595 35.370 32.600 0.291 0.000 1.634 446 M HN 0.572 nan 8.290 nan 0.000 0.451 447 T N 2.514 117.207 114.554 0.230 0.000 2.795 447 T HA 0.554 4.898 4.350 -0.009 0.000 0.282 447 T C -0.446 174.424 174.700 0.284 0.000 0.980 447 T CA -0.500 61.754 62.100 0.257 0.000 1.012 447 T CB 1.278 70.279 68.868 0.223 0.000 0.936 447 T HN 0.400 nan 8.240 nan 0.000 0.457 448 V N 3.896 124.003 119.914 0.321 0.000 2.357 448 V HA 0.538 4.653 4.120 -0.009 0.000 0.284 448 V C -0.186 176.124 176.094 0.361 0.000 1.018 448 V CA -0.605 61.911 62.300 0.361 0.000 0.841 448 V CB 1.535 33.582 31.823 0.374 0.000 0.991 448 V HN 1.010 nan 8.190 nan 0.000 0.437 449 S N 4.729 120.661 115.700 0.387 0.000 2.568 449 S HA 0.957 5.421 4.470 -0.009 0.000 0.293 449 S C -1.165 173.698 174.600 0.439 0.000 1.089 449 S CA -0.759 57.574 58.200 0.221 0.000 0.945 449 S CB 1.965 65.282 63.200 0.195 0.000 1.077 449 S HN 0.813 nan 8.310 nan 0.000 0.485 450 Y N -2.140 118.225 120.300 0.108 0.000 2.662 450 Y HA 0.616 5.160 4.550 -0.010 0.000 0.334 450 Y C -3.638 172.141 175.900 -0.201 0.000 1.185 450 Y CA -2.665 55.379 58.100 -0.094 0.000 1.074 450 Y CB -0.109 38.195 38.460 -0.260 0.000 1.330 450 Y HN 0.351 nan 8.280 nan 0.000 0.458 451 P HA 0.182 nan 4.420 nan 0.000 0.267 451 P C -0.816 176.259 177.300 -0.375 0.000 1.205 451 P CA 0.011 62.877 63.100 -0.389 0.000 0.765 451 P CB 0.662 32.175 31.700 -0.311 0.000 0.828 452 R N 2.614 122.904 120.500 -0.349 0.000 2.407 452 R HA 0.394 4.729 4.340 -0.009 0.000 0.303 452 R C 0.051 176.217 176.300 -0.223 0.000 0.981 452 R CA -0.505 55.409 56.100 -0.311 0.000 0.905 452 R CB 0.705 30.840 30.300 -0.275 0.000 1.099 452 R HN 0.580 nan 8.270 nan 0.000 0.459 453 S N 3.489 118.985 115.700 -0.340 0.000 2.563 453 S HA 0.013 4.478 4.470 -0.009 0.000 0.284 453 S C 0.445 174.977 174.600 -0.113 0.000 1.331 453 S CA -0.359 57.623 58.200 -0.365 0.000 1.047 453 S CB 0.243 63.185 63.200 -0.430 0.000 0.859 453 S HN 0.668 nan 8.310 nan 0.000 0.514 454 F N -1.336 118.552 119.950 -0.104 0.000 2.798 454 F HA 0.581 5.104 4.527 -0.007 0.000 0.328 454 F C 0.384 176.179 175.800 -0.008 0.000 1.098 454 F CA -0.531 57.450 58.000 -0.032 0.000 1.172 454 F CB 0.231 39.234 39.000 0.005 0.000 1.072 454 F HN 0.703 nan 8.300 nan 0.000 0.555 455 T N 0.000 114.378 114.554 -0.293 0.000 3.816 455 T HA 0.000 4.345 4.350 -0.009 0.000 0.228 455 T CA 0.000 62.022 62.100 -0.130 0.000 1.349 455 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 455 T HN 0.000 nan 8.240 nan 0.000 0.658