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 1z3u_1_A DATA FIRST_RESID 280 DATA SEQUENCE SFRDcAEVFK SGHTTNGIYT LTFPNSTEEI KAYcDMEAGG GGWTIIQRRE DATA SEQUENCE DGSVDFQRTW KEYKVGFGNP SGEYWLGNEF VSQLTNQQRY VLKIHLKDWE DATA SEQUENCE GNEAYSLYEH FYLSSEELNY RIHLKGLTGT AGKISSISQP GNDFSTKDGD DATA SEQUENCE NDKCICKcSQ MLTGGWWFDA cGPSNLNGMY YPQRQNTNKA NGIKWAAWKG DATA SEQUENCE SGYSLKATTM MIRPAD 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 280 S HA 0.000 nan 4.470 nan 0.000 0.327 280 S C 0.000 174.320 174.600 -0.467 0.000 1.055 280 S CA 0.000 57.975 58.200 -0.375 0.000 1.107 280 S CB 0.000 63.127 63.200 -0.122 0.000 0.593 281 F N 2.226 122.194 119.950 0.030 0.000 2.480 281 F HA 0.681 5.207 4.527 -0.002 0.000 0.329 281 F C 1.620 177.469 175.800 0.082 0.000 1.091 281 F CA -1.125 56.892 58.000 0.029 0.000 0.972 281 F CB 2.049 41.041 39.000 -0.014 0.000 1.150 281 F HN 0.890 nan 8.300 nan 0.000 0.467 282 R N -0.280 120.390 120.500 0.283 0.000 2.223 282 R HA 0.213 4.552 4.340 -0.002 0.000 0.198 282 R C -0.880 175.589 176.300 0.282 0.000 0.984 282 R CA 0.643 56.896 56.100 0.255 0.000 1.018 282 R CB -0.144 30.255 30.300 0.166 0.000 0.945 282 R HN 0.671 nan 8.270 nan 0.000 0.479 283 D N -1.761 118.777 120.400 0.229 0.000 2.677 283 D HA 0.125 4.764 4.640 -0.002 0.000 0.298 283 D C -0.140 176.197 176.300 0.063 0.000 1.250 283 D CA -0.898 53.211 54.000 0.182 0.000 0.888 283 D CB 0.565 41.485 40.800 0.201 0.000 1.397 283 D HN -0.089 nan 8.370 nan 0.000 0.461 284 c N -0.066 118.552 118.600 0.030 0.000 2.472 284 c HA 0.391 4.960 4.570 -0.002 0.000 0.278 284 c C 2.356 176.368 174.090 -0.131 0.000 1.447 284 c CA 0.973 57.248 56.329 -0.091 0.000 1.773 284 c CB -1.650 40.852 42.510 -0.015 0.000 1.793 284 c HN 0.673 nan 8.230 nan 0.000 0.544 285 A N 0.536 123.306 122.820 -0.084 0.000 1.874 285 A HA -0.131 4.188 4.320 -0.002 0.000 0.214 285 A C 2.086 179.644 177.584 -0.044 0.000 1.189 285 A CA 1.360 53.338 52.037 -0.098 0.000 0.615 285 A CB -0.564 18.360 19.000 -0.128 0.000 0.830 285 A HN 0.585 nan 8.150 nan 0.000 0.443 286 E N -0.140 120.041 120.200 -0.031 0.000 2.085 286 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 286 E C 1.840 178.307 176.600 -0.222 0.000 0.994 286 E CA 1.571 57.988 56.400 0.028 0.000 0.801 286 E CB -0.133 29.689 29.700 0.204 0.000 0.743 286 E HN 0.325 nan 8.360 nan 0.000 0.453 287 V N 0.472 120.029 119.914 -0.594 0.000 2.358 287 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 287 V C 1.989 177.742 176.094 -0.569 0.000 1.047 287 V CA 1.870 63.464 62.300 -1.178 0.000 1.035 287 V CB -0.595 30.541 31.823 -1.146 0.000 0.658 287 V HN 0.346 nan 8.190 nan 0.000 0.452 288 F N 1.256 120.948 119.950 -0.429 0.000 2.113 288 F HA -0.133 4.393 4.527 -0.002 0.000 0.297 288 F C 2.215 177.923 175.800 -0.155 0.000 1.103 288 F CA 1.689 59.540 58.000 -0.249 0.000 1.248 288 F CB -0.130 38.748 39.000 -0.203 0.000 0.999 288 F HN -0.028 nan 8.300 nan 0.000 0.475 289 K N -0.132 120.290 120.400 0.037 0.000 2.589 289 K HA -0.036 4.283 4.320 -0.002 0.000 0.192 289 K C 1.228 177.805 176.600 -0.037 0.000 1.029 289 K CA 0.822 57.107 56.287 -0.003 0.000 1.031 289 K CB -0.304 32.231 32.500 0.058 0.000 0.821 289 K HN 0.325 nan 8.250 nan 0.000 0.502 290 S N -1.966 113.695 115.700 -0.065 0.000 2.650 290 S HA 0.268 4.737 4.470 -0.002 0.000 0.240 290 S C 1.078 175.710 174.600 0.054 0.000 1.007 290 S CA 0.117 58.346 58.200 0.048 0.000 0.984 290 S CB 0.923 64.243 63.200 0.199 0.000 0.910 290 S HN 0.355 nan 8.310 nan 0.000 0.509 291 G N 1.217 109.963 108.800 -0.090 0.000 2.339 291 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.209 291 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.209 291 G C -0.286 174.502 174.900 -0.186 0.000 1.015 291 G CA -0.308 44.714 45.100 -0.131 0.000 0.635 291 G HN 0.630 nan 8.290 nan 0.000 0.499 292 H N 1.396 120.315 119.070 -0.251 0.000 3.157 292 H HA 0.555 5.109 4.556 -0.002 0.000 0.260 292 H C 0.875 176.062 175.328 -0.235 0.000 1.232 292 H CA 1.051 56.984 56.048 -0.190 0.000 1.488 292 H CB 1.201 30.847 29.762 -0.193 0.000 1.548 292 H HN 0.132 nan 8.280 nan 0.000 0.487 293 T N 2.170 116.658 114.554 -0.110 0.000 3.269 293 T HA 0.114 4.462 4.350 -0.002 0.000 0.269 293 T C 0.145 174.914 174.700 0.116 0.000 0.993 293 T CA -0.376 61.701 62.100 -0.039 0.000 0.909 293 T CB -0.289 68.447 68.868 -0.220 0.000 1.115 293 T HN 0.606 nan 8.240 nan 0.000 0.543 294 T N 1.473 116.114 114.554 0.145 0.000 2.841 294 T HA 0.473 4.821 4.350 -0.002 0.000 0.283 294 T C -0.297 174.522 174.700 0.199 0.000 1.000 294 T CA -0.783 61.408 62.100 0.152 0.000 0.977 294 T CB 0.641 69.573 68.868 0.107 0.000 0.979 294 T HN 0.196 nan 8.240 nan 0.000 0.446 295 N N 2.377 121.169 118.700 0.153 0.000 2.412 295 N HA 0.499 5.238 4.740 -0.002 0.000 0.254 295 N C 0.402 175.894 175.510 -0.031 0.000 1.232 295 N CA 0.903 54.026 53.050 0.121 0.000 0.880 295 N CB 0.860 39.473 38.487 0.211 0.000 1.076 295 N HN 1.066 nan 8.380 nan 0.000 0.458 296 G N 0.240 108.808 108.800 -0.388 0.000 2.321 296 G HA2 0.185 4.143 3.960 -0.002 0.000 0.298 296 G HA3 0.185 4.143 3.960 -0.002 0.000 0.298 296 G C -1.112 173.338 174.900 -0.749 0.000 1.385 296 G CA -0.945 43.795 45.100 -0.600 0.000 0.856 296 G HN 0.402 nan 8.290 nan 0.000 0.584 297 I N 0.627 120.841 120.570 -0.593 0.000 2.441 297 I HA 0.421 4.590 4.170 -0.002 0.000 0.287 297 I C -0.440 175.376 176.117 -0.502 0.000 1.049 297 I CA -0.179 60.898 61.300 -0.372 0.000 1.381 297 I CB 0.632 38.505 38.000 -0.213 0.000 1.409 297 I HN 0.420 nan 8.210 nan 0.000 0.523 298 Y N 2.741 122.963 120.300 -0.130 0.000 2.570 298 Y HA 0.359 4.908 4.550 -0.002 0.000 0.345 298 Y C 0.231 176.101 175.900 -0.051 0.000 1.014 298 Y CA -0.838 57.211 58.100 -0.086 0.000 1.063 298 Y CB 2.106 40.499 38.460 -0.111 0.000 1.272 298 Y HN 0.324 nan 8.280 nan 0.000 0.477 299 T N 4.163 118.806 114.554 0.148 0.000 2.738 299 T HA 0.521 4.870 4.350 -0.002 0.000 0.298 299 T C -0.332 174.453 174.700 0.142 0.000 0.962 299 T CA -0.479 61.674 62.100 0.089 0.000 0.972 299 T CB -0.222 68.684 68.868 0.064 0.000 0.928 299 T HN 0.282 nan 8.240 nan 0.000 0.474 300 L N 2.868 124.133 121.223 0.070 0.000 2.358 300 L HA 0.777 5.116 4.340 -0.002 0.000 0.268 300 L C 0.795 177.714 176.870 0.080 0.000 1.032 300 L CA -1.016 53.892 54.840 0.113 0.000 0.805 300 L CB 1.629 43.738 42.059 0.083 0.000 1.253 300 L HN 0.605 nan 8.230 nan 0.000 0.452 301 T N -1.969 112.695 114.554 0.184 0.000 2.893 301 T HA 0.511 4.860 4.350 -0.002 0.000 0.293 301 T C -0.411 174.540 174.700 0.419 0.000 1.027 301 T CA -0.604 61.648 62.100 0.252 0.000 0.988 301 T CB 0.789 69.757 68.868 0.166 0.000 1.043 301 T HN 0.193 nan 8.240 nan 0.000 0.461 302 F N 3.230 123.331 119.950 0.251 0.000 2.628 302 F HA 0.187 4.713 4.527 -0.002 0.000 0.362 302 F C -0.835 175.076 175.800 0.185 0.000 1.148 302 F CA -1.165 57.032 58.000 0.329 0.000 1.352 302 F CB -0.090 39.052 39.000 0.237 0.000 1.081 302 F HN 0.529 nan 8.300 nan 0.000 0.605 303 P HA -0.323 nan 4.420 nan 0.000 0.241 303 P C 0.334 177.716 177.300 0.137 0.000 0.841 303 P CA 1.657 64.849 63.100 0.153 0.000 1.115 303 P CB 0.114 31.879 31.700 0.109 0.000 0.725 304 N N -1.093 117.675 118.700 0.113 0.000 2.375 304 N HA 0.087 4.826 4.740 -0.002 0.000 0.220 304 N C 0.318 175.879 175.510 0.086 0.000 1.170 304 N CA 0.334 53.432 53.050 0.080 0.000 0.833 304 N CB -0.276 38.245 38.487 0.056 0.000 1.069 304 N HN 0.106 nan 8.380 nan 0.000 0.479 305 S N -1.203 114.574 115.700 0.127 0.000 2.767 305 S HA 0.335 4.804 4.470 -0.002 0.000 0.300 305 S C 1.217 175.867 174.600 0.082 0.000 1.123 305 S CA -0.411 57.850 58.200 0.102 0.000 0.992 305 S CB 1.678 64.954 63.200 0.128 0.000 1.138 305 S HN 0.136 nan 8.310 nan 0.000 0.550 306 T N 0.275 114.849 114.554 0.033 0.000 3.037 306 T HA 0.207 4.556 4.350 -0.002 0.000 0.252 306 T C 0.508 175.213 174.700 0.009 0.000 1.073 306 T CA 0.193 62.304 62.100 0.018 0.000 1.091 306 T CB -0.444 68.422 68.868 -0.004 0.000 0.935 306 T HN 0.683 nan 8.240 nan 0.000 0.488 307 E N 1.523 121.694 120.200 -0.049 0.000 2.442 307 E HA 0.048 4.396 4.350 -0.002 0.000 0.262 307 E C -0.426 176.219 176.600 0.074 0.000 1.004 307 E CA 0.319 56.641 56.400 -0.130 0.000 0.928 307 E CB 0.474 29.853 29.700 -0.535 0.000 0.937 307 E HN 0.506 nan 8.360 nan 0.000 0.446 308 E N 2.920 123.159 120.200 0.066 0.000 2.264 308 E HA 0.672 5.021 4.350 -0.002 0.000 0.260 308 E C -0.720 175.947 176.600 0.112 0.000 0.961 308 E CA -1.024 55.447 56.400 0.118 0.000 0.834 308 E CB 2.038 31.766 29.700 0.047 0.000 1.230 308 E HN 0.479 nan 8.360 nan 0.000 0.412 309 I N 0.367 120.926 120.570 -0.018 0.000 2.753 309 I HA 0.212 4.381 4.170 -0.002 0.000 0.291 309 I C -1.779 174.232 176.117 -0.176 0.000 1.425 309 I CA -0.517 60.697 61.300 -0.143 0.000 1.039 309 I CB 1.499 39.247 38.000 -0.419 0.000 1.349 309 I HN 0.315 nan 8.210 nan 0.000 0.430 310 K N 6.036 126.358 120.400 -0.130 0.000 2.211 310 K HA 0.781 5.100 4.320 -0.002 0.000 0.275 310 K C -0.798 175.731 176.600 -0.119 0.000 1.024 310 K CA -0.474 55.749 56.287 -0.108 0.000 0.887 310 K CB 1.851 34.289 32.500 -0.103 0.000 1.084 310 K HN 0.583 nan 8.250 nan 0.000 0.463 311 A N 2.857 125.652 122.820 -0.042 0.000 2.423 311 A HA 0.398 4.717 4.320 -0.002 0.000 0.304 311 A C -1.768 175.893 177.584 0.129 0.000 1.104 311 A CA -0.672 51.407 52.037 0.069 0.000 0.757 311 A CB 0.750 19.833 19.000 0.138 0.000 1.313 311 A HN 0.708 nan 8.150 nan 0.000 0.423 312 Y N 0.473 120.857 120.300 0.140 0.000 2.316 312 Y HA 0.450 4.999 4.550 -0.002 0.000 0.331 312 Y C -0.233 175.799 175.900 0.221 0.000 1.083 312 Y CA -0.435 57.759 58.100 0.157 0.000 1.206 312 Y CB 0.925 39.491 38.460 0.177 0.000 1.195 312 Y HN 0.658 nan 8.280 nan 0.000 0.497 313 c N 6.297 124.906 118.600 0.016 0.000 2.264 313 c HA 0.202 4.771 4.570 -0.002 0.000 0.324 313 c C -0.339 173.876 174.090 0.208 0.000 1.267 313 c CA -1.000 55.417 56.329 0.146 0.000 1.618 313 c CB -0.105 42.433 42.510 0.046 0.000 2.278 313 c HN 0.704 nan 8.230 nan 0.000 0.499 314 D N 3.975 124.576 120.400 0.336 0.000 2.411 314 D HA 0.243 4.882 4.640 -0.002 0.000 0.225 314 D C 0.578 177.031 176.300 0.255 0.000 1.156 314 D CA -0.092 54.105 54.000 0.328 0.000 0.874 314 D CB 0.730 41.688 40.800 0.263 0.000 1.034 314 D HN 0.420 nan 8.370 nan 0.000 0.502 315 M N 2.011 121.731 119.600 0.200 0.000 2.421 315 M HA 0.107 4.586 4.480 -0.002 0.000 0.258 315 M C 0.524 176.930 176.300 0.176 0.000 1.122 315 M CA 0.310 55.714 55.300 0.172 0.000 1.078 315 M CB 0.054 32.811 32.600 0.261 0.000 1.380 315 M HN 0.308 nan 8.290 nan 0.000 0.499 316 E N 1.171 121.468 120.200 0.161 0.000 2.405 316 E HA 0.516 4.865 4.350 -0.002 0.000 0.214 316 E C -0.400 176.250 176.600 0.082 0.000 1.101 316 E CA -0.320 56.155 56.400 0.126 0.000 1.254 316 E CB 0.380 30.150 29.700 0.117 0.000 1.240 316 E HN 0.277 nan 8.360 nan 0.000 0.439 317 A N -1.000 121.869 122.820 0.082 0.000 2.582 317 A HA 0.554 4.873 4.320 -0.002 0.000 0.297 317 A C 0.617 178.254 177.584 0.088 0.000 1.059 317 A CA -0.206 51.847 52.037 0.027 0.000 0.705 317 A CB 0.739 19.709 19.000 -0.049 0.000 1.279 317 A HN 0.229 nan 8.150 nan 0.000 0.404 318 G N 0.133 108.955 108.800 0.036 0.000 2.186 318 G HA2 0.174 4.133 3.960 -0.002 0.000 0.266 318 G HA3 0.174 4.133 3.960 -0.002 0.000 0.266 318 G C 1.709 176.697 174.900 0.146 0.000 0.982 318 G CA 1.809 46.987 45.100 0.131 0.000 0.670 318 G HN 3.000 nan 8.290 nan 0.000 0.533 319 G N -2.119 106.700 108.800 0.032 0.000 2.201 319 G HA2 0.435 4.394 3.960 -0.002 0.000 0.212 319 G HA3 0.435 4.394 3.960 -0.002 0.000 0.212 319 G C 1.528 176.191 174.900 -0.394 0.000 0.994 319 G CA 0.604 45.631 45.100 -0.121 0.000 0.644 319 G HN 2.832 nan 8.290 nan 0.000 0.508 320 G N -0.652 108.019 108.800 -0.215 0.000 2.698 320 G HA2 0.430 4.389 3.960 -0.002 0.000 0.233 320 G HA3 0.430 4.389 3.960 -0.002 0.000 0.233 320 G C 1.587 176.050 174.900 -0.729 0.000 1.352 320 G CA 1.502 46.373 45.100 -0.382 0.000 0.879 320 G HN 2.485 nan 8.290 nan 0.000 0.567 321 G N -2.383 106.038 108.800 -0.631 0.000 2.143 321 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.248 321 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.248 321 G C 0.373 175.053 174.900 -0.366 0.000 0.991 321 G CA 1.081 45.882 45.100 -0.499 0.000 0.689 321 G HN 1.499 nan 8.290 nan 0.000 0.522 322 W N 0.774 122.005 121.300 -0.115 0.000 2.322 322 W HA 0.571 5.230 4.660 -0.002 0.000 0.307 322 W C 0.538 177.073 176.519 0.027 0.000 1.220 322 W CA -0.348 56.976 57.345 -0.034 0.000 1.210 322 W CB 1.119 30.557 29.460 -0.037 0.000 1.223 322 W HN 0.030 nan 8.180 nan 0.000 0.511 323 T N 5.470 120.190 114.554 0.278 0.000 2.733 323 T HA 0.399 4.748 4.350 -0.002 0.000 0.294 323 T C 0.083 174.908 174.700 0.209 0.000 0.956 323 T CA -0.546 61.684 62.100 0.218 0.000 0.987 323 T CB 0.297 69.263 68.868 0.163 0.000 0.920 323 T HN 0.120 nan 8.240 nan 0.000 0.470 324 I N 4.748 125.456 120.570 0.231 0.000 2.396 324 I HA 0.213 4.382 4.170 -0.002 0.000 0.289 324 I C 1.520 177.623 176.117 -0.024 0.000 1.056 324 I CA -0.179 61.194 61.300 0.122 0.000 1.365 324 I CB 0.887 39.007 38.000 0.201 0.000 1.407 324 I HN 0.726 nan 8.210 nan 0.000 0.509 325 I N 3.195 123.644 120.570 -0.203 0.000 3.968 325 I HA 0.223 4.392 4.170 -0.002 0.000 0.328 325 I C 0.086 175.799 176.117 -0.674 0.000 1.290 325 I CA -0.035 61.021 61.300 -0.407 0.000 1.163 325 I CB 0.253 38.011 38.000 -0.403 0.000 1.024 325 I HN 0.695 nan 8.210 nan 0.000 0.413 326 Q N 1.094 120.570 119.800 -0.540 0.000 2.617 326 Q HA 0.522 4.861 4.340 -0.002 0.000 0.270 326 Q C -1.316 174.525 176.000 -0.264 0.000 0.967 326 Q CA -0.763 54.812 55.803 -0.381 0.000 0.887 326 Q CB 1.379 30.162 28.738 0.074 0.000 1.516 326 Q HN 0.295 nan 8.270 nan 0.000 0.395 327 R N 1.475 121.879 120.500 -0.159 0.000 2.604 327 R HA 0.643 4.982 4.340 -0.002 0.000 0.270 327 R C -1.420 174.905 176.300 0.043 0.000 1.052 327 R CA -0.712 55.354 56.100 -0.058 0.000 0.902 327 R CB 1.436 31.712 30.300 -0.041 0.000 1.233 327 R HN 0.828 nan 8.270 nan 0.000 0.455 328 R N 2.474 122.975 120.500 0.002 0.000 2.575 328 R HA 0.261 4.600 4.340 -0.002 0.000 0.293 328 R C -0.098 176.224 176.300 0.037 0.000 0.983 328 R CA -0.571 55.547 56.100 0.031 0.000 0.887 328 R CB 1.892 32.191 30.300 -0.002 0.000 1.184 328 R HN 0.942 nan 8.270 nan 0.000 0.445 329 E N 0.640 120.862 120.200 0.037 0.000 2.652 329 E HA 0.005 4.353 4.350 -0.002 0.000 0.197 329 E C -1.239 175.335 176.600 -0.043 0.000 0.936 329 E CA 0.073 56.471 56.400 -0.003 0.000 1.638 329 E CB 0.715 30.394 29.700 -0.034 0.000 1.884 329 E HN 0.570 nan 8.360 nan 0.000 1.005 330 D N -1.521 118.791 120.400 -0.147 0.000 3.244 330 D HA -0.020 4.619 4.640 -0.002 0.000 0.213 330 D C -0.428 175.772 176.300 -0.166 0.000 1.229 330 D CA 0.937 54.719 54.000 -0.364 0.000 0.619 330 D CB -0.871 39.486 40.800 -0.739 0.000 0.406 330 D HN 0.328 nan 8.370 nan 0.000 0.172 331 G N 1.398 110.142 108.800 -0.093 0.000 4.530 331 G HA2 0.366 4.325 3.960 -0.002 0.000 0.284 331 G HA3 0.366 4.325 3.960 -0.002 0.000 0.284 331 G C -0.064 174.832 174.900 -0.007 0.000 1.008 331 G CA 0.349 45.432 45.100 -0.029 0.000 0.770 331 G HN 0.653 nan 8.290 nan 0.000 0.424 332 S N -0.351 115.318 115.700 -0.052 0.000 4.536 332 S HA -0.154 4.314 4.470 -0.002 0.000 0.236 332 S C 1.322 175.969 174.600 0.078 0.000 0.535 332 S CA 0.548 58.751 58.200 0.004 0.000 1.258 332 S CB 0.021 63.200 63.200 -0.034 0.000 2.224 332 S HN 0.312 nan 8.310 nan 0.000 0.323 333 V N 2.224 122.243 119.914 0.175 0.000 3.523 333 V HA 0.135 4.253 4.120 -0.002 0.000 0.255 333 V C 0.404 176.542 176.094 0.073 0.000 1.226 333 V CA 0.781 63.151 62.300 0.118 0.000 1.092 333 V CB -0.320 31.559 31.823 0.093 0.000 0.817 333 V HN 1.065 nan 8.190 nan 0.000 0.458 334 D N -0.771 119.746 120.400 0.196 0.000 5.989 334 D HA -0.215 4.423 4.640 -0.002 0.000 0.236 334 D C -0.301 176.051 176.300 0.087 0.000 1.693 334 D CA 0.356 54.446 54.000 0.149 0.000 1.470 334 D CB -1.323 39.485 40.800 0.014 0.000 0.653 334 D HN 0.277 nan 8.370 nan 0.000 0.358 335 F N 1.554 121.583 119.950 0.132 0.000 2.695 335 F HA 0.165 4.691 4.527 -0.002 0.000 0.303 335 F C 1.689 177.555 175.800 0.110 0.000 1.091 335 F CA -0.216 57.911 58.000 0.212 0.000 1.300 335 F CB 0.390 39.599 39.000 0.348 0.000 1.071 335 F HN 0.298 nan 8.300 nan 0.000 0.578 336 Q N 2.220 122.108 119.800 0.147 0.000 3.004 336 Q HA 0.116 4.455 4.340 -0.002 0.000 0.256 336 Q C -0.109 175.876 176.000 -0.025 0.000 1.387 336 Q CA -0.015 55.849 55.803 0.102 0.000 0.962 336 Q CB 0.097 28.877 28.738 0.069 0.000 1.676 336 Q HN 0.123 nan 8.270 nan 0.000 0.568 337 R N 0.097 120.559 120.500 -0.063 0.000 2.856 337 R HA 0.413 4.751 4.340 -0.002 0.000 0.258 337 R C 0.539 176.863 176.300 0.040 0.000 1.066 337 R CA -0.576 55.373 56.100 -0.253 0.000 1.045 337 R CB 0.344 30.064 30.300 -0.968 0.000 1.178 337 R HN 0.325 nan 8.270 nan 0.000 0.499 338 T N -2.674 111.882 114.554 0.003 0.000 2.788 338 T HA 0.019 4.367 4.350 -0.002 0.000 0.287 338 T C 1.236 176.127 174.700 0.319 0.000 1.007 338 T CA -0.704 61.497 62.100 0.168 0.000 1.005 338 T CB 0.870 69.810 68.868 0.120 0.000 1.012 338 T HN 0.663 nan 8.240 nan 0.000 0.530 339 W N 1.714 123.141 121.300 0.212 0.000 2.318 339 W HA -0.185 4.473 4.660 -0.002 0.000 0.313 339 W C 1.805 178.490 176.519 0.277 0.000 1.221 339 W CA 1.697 59.209 57.345 0.278 0.000 1.266 339 W CB -0.261 29.326 29.460 0.212 0.000 1.150 339 W HN 0.793 nan 8.180 nan 0.000 0.496 340 K N 0.116 120.712 120.400 0.326 0.000 2.097 340 K HA -0.194 4.125 4.320 -0.002 0.000 0.206 340 K C 1.808 178.475 176.600 0.112 0.000 1.049 340 K CA 1.836 58.249 56.287 0.211 0.000 0.933 340 K CB -0.371 32.255 32.500 0.211 0.000 0.717 340 K HN 0.265 nan 8.250 nan 0.000 0.442 341 E N -0.338 119.901 120.200 0.064 0.000 2.152 341 E HA -0.149 4.199 4.350 -0.002 0.000 0.192 341 E C 1.564 178.221 176.600 0.095 0.000 0.983 341 E CA 0.906 57.308 56.400 0.003 0.000 0.818 341 E CB -0.003 29.549 29.700 -0.246 0.000 0.758 341 E HN 0.323 nan 8.360 nan 0.000 0.467 342 Y N 1.158 121.492 120.300 0.058 0.000 2.395 342 Y HA -0.071 4.478 4.550 -0.002 0.000 0.293 342 Y C 2.302 178.177 175.900 -0.043 0.000 1.123 342 Y CA 0.938 59.035 58.100 -0.005 0.000 1.227 342 Y CB 0.142 38.463 38.460 -0.232 0.000 1.012 342 Y HN -0.123 nan 8.280 nan 0.000 0.552 343 K N -0.578 119.809 120.400 -0.020 0.000 2.062 343 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 343 K C 1.992 178.648 176.600 0.095 0.000 1.051 343 K CA 1.372 57.625 56.287 -0.057 0.000 0.941 343 K CB -0.274 32.252 32.500 0.043 0.000 0.719 343 K HN 0.201 nan 8.250 nan 0.000 0.440 344 V N -0.029 119.978 119.914 0.154 0.000 3.307 344 V HA 0.243 4.362 4.120 -0.002 0.000 0.253 344 V C 0.245 176.453 176.094 0.191 0.000 1.149 344 V CA 1.088 63.498 62.300 0.182 0.000 1.112 344 V CB -0.043 31.871 31.823 0.152 0.000 0.777 344 V HN 0.657 nan 8.190 nan 0.000 0.464 345 G N 0.467 109.421 108.800 0.256 0.000 2.663 345 G HA2 0.073 4.032 3.960 -0.002 0.000 0.686 345 G HA3 0.073 4.032 3.960 -0.002 0.000 0.686 345 G C -0.867 174.198 174.900 0.276 0.000 1.246 345 G CA -0.304 44.952 45.100 0.260 0.000 0.795 345 G HN 1.484 nan 8.290 nan 0.000 0.627 346 F N -1.387 118.607 119.950 0.073 0.000 2.741 346 F HA 0.912 5.438 4.527 -0.002 0.000 0.313 346 F C 0.631 176.438 175.800 0.012 0.000 1.153 346 F CA -0.129 57.853 58.000 -0.030 0.000 0.931 346 F CB 1.091 39.985 39.000 -0.176 0.000 1.335 346 F HN 2.572 nan 8.300 nan 0.000 0.460 347 G N 1.323 110.205 108.800 0.136 0.000 2.685 347 G HA2 0.036 3.995 3.960 -0.002 0.000 0.387 347 G HA3 0.036 3.995 3.960 -0.002 0.000 0.387 347 G C -1.958 172.956 174.900 0.024 0.000 1.324 347 G CA -0.567 44.576 45.100 0.071 0.000 0.878 347 G HN 1.164 nan 8.290 nan 0.000 0.527 348 N N 0.621 119.327 118.700 0.010 0.000 2.408 348 N HA 0.535 5.274 4.740 -0.002 0.000 0.280 348 N C -1.381 173.978 175.510 -0.252 0.000 1.002 348 N CA -2.016 50.980 53.050 -0.090 0.000 0.907 348 N CB 2.101 40.566 38.487 -0.036 0.000 1.161 348 N HN 0.068 nan 8.380 nan 0.000 0.488 349 P HA -0.107 nan 4.420 nan 0.000 0.222 349 P C 0.847 178.024 177.300 -0.205 0.000 1.142 349 P CA 1.243 63.846 63.100 -0.828 0.000 0.788 349 P CB 0.281 31.678 31.700 -0.505 0.000 0.767 350 S N -3.027 112.641 115.700 -0.053 0.000 2.524 350 S HA 0.289 4.758 4.470 -0.002 0.000 0.216 350 S C 1.234 175.837 174.600 0.004 0.000 0.987 350 S CA 0.404 58.648 58.200 0.073 0.000 0.909 350 S CB -0.244 62.997 63.200 0.069 0.000 0.781 350 S HN 0.180 nan 8.310 nan 0.000 0.521 351 G N 0.765 109.581 108.800 0.026 0.000 3.302 351 G HA2 0.484 4.442 3.960 -0.002 0.000 0.170 351 G HA3 0.484 4.442 3.960 -0.002 0.000 0.170 351 G C -1.268 173.742 174.900 0.182 0.000 1.119 351 G CA -0.788 44.348 45.100 0.059 0.000 0.826 351 G HN 0.334 nan 8.290 nan 0.000 0.646 352 E N 0.363 120.679 120.200 0.194 0.000 2.316 352 E HA 0.467 4.816 4.350 -0.002 0.000 0.275 352 E C -1.123 175.717 176.600 0.399 0.000 1.029 352 E CA 0.179 56.765 56.400 0.310 0.000 0.871 352 E CB 1.045 30.949 29.700 0.341 0.000 1.022 352 E HN 0.502 nan 8.360 nan 0.000 0.418 353 Y N 0.175 120.585 120.300 0.183 0.000 2.779 353 Y HA 0.433 4.982 4.550 -0.002 0.000 0.340 353 Y C -2.179 173.735 175.900 0.023 0.000 1.252 353 Y CA -1.485 56.587 58.100 -0.047 0.000 1.072 353 Y CB 1.040 39.452 38.460 -0.080 0.000 1.343 353 Y HN 0.607 nan 8.280 nan 0.000 0.450 354 W N 4.952 125.934 121.300 -0.530 0.000 2.554 354 W HA 0.380 5.039 4.660 -0.002 0.000 0.324 354 W C -0.434 175.963 176.519 -0.204 0.000 1.018 354 W CA -0.952 56.112 57.345 -0.468 0.000 1.243 354 W CB 2.236 31.265 29.460 -0.719 0.000 1.345 354 W HN 0.882 nan 8.180 nan 0.000 0.441 355 L N 5.167 126.133 121.223 -0.429 0.000 2.012 355 L HA 0.160 4.499 4.340 -0.002 0.000 0.210 355 L C 0.866 177.674 176.870 -0.103 0.000 1.073 355 L CA 2.822 57.589 54.840 -0.123 0.000 0.748 355 L CB -0.793 41.191 42.059 -0.125 0.000 0.891 355 L HN 0.662 nan 8.230 nan 0.000 0.431 356 G N -1.724 106.914 108.800 -0.270 0.000 2.760 356 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.540 356 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.540 356 G C -0.035 174.806 174.900 -0.097 0.000 1.476 356 G CA -0.103 45.010 45.100 0.021 0.000 0.949 356 G HN 0.082 nan 8.290 nan 0.000 0.633 357 N N 0.409 119.029 118.700 -0.134 0.000 2.166 357 N HA -0.091 4.648 4.740 -0.002 0.000 0.186 357 N C 1.985 177.131 175.510 -0.607 0.000 1.019 357 N CA 1.498 54.211 53.050 -0.562 0.000 0.856 357 N CB 0.017 37.750 38.487 -1.257 0.000 0.993 357 N HN 0.744 nan 8.380 nan 0.000 0.426 358 E N 0.682 120.698 120.200 -0.307 0.000 2.031 358 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 358 E C 1.757 178.401 176.600 0.073 0.000 0.994 358 E CA 0.846 57.281 56.400 0.058 0.000 0.800 358 E CB -0.583 29.312 29.700 0.325 0.000 0.752 358 E HN 0.276 nan 8.360 nan 0.000 0.447 359 F N 0.225 120.083 119.950 -0.153 0.000 2.126 359 F HA -0.164 4.362 4.527 -0.002 0.000 0.299 359 F C 2.063 177.649 175.800 -0.356 0.000 1.096 359 F CA 1.393 59.088 58.000 -0.508 0.000 1.255 359 F CB -0.496 38.097 39.000 -0.678 0.000 0.997 359 F HN -0.032 nan 8.300 nan 0.000 0.479 360 V N -0.907 118.805 119.914 -0.336 0.000 2.427 360 V HA -0.269 3.849 4.120 -0.002 0.000 0.248 360 V C 2.654 178.533 176.094 -0.358 0.000 1.051 360 V CA 1.967 64.030 62.300 -0.395 0.000 1.048 360 V CB -0.878 30.816 31.823 -0.216 0.000 0.666 360 V HN 0.480 nan 8.190 nan 0.000 0.456 361 S N -0.893 114.674 115.700 -0.220 0.000 2.368 361 S HA -0.245 4.224 4.470 -0.002 0.000 0.225 361 S C 2.027 176.566 174.600 -0.102 0.000 1.030 361 S CA 1.757 59.907 58.200 -0.082 0.000 0.999 361 S CB -0.152 63.133 63.200 0.142 0.000 0.844 361 S HN 0.705 nan 8.310 nan 0.000 0.459 362 Q N 0.231 119.945 119.800 -0.144 0.000 2.079 362 Q HA -0.002 4.336 4.340 -0.002 0.000 0.200 362 Q C 2.308 178.173 176.000 -0.225 0.000 0.974 362 Q CA 1.182 56.911 55.803 -0.124 0.000 0.840 362 Q CB -0.275 28.426 28.738 -0.062 0.000 0.898 362 Q HN 0.494 nan 8.270 nan 0.000 0.430 363 L N 0.621 121.570 121.223 -0.457 0.000 1.994 363 L HA -0.168 4.170 4.340 -0.002 0.000 0.208 363 L C 2.689 179.421 176.870 -0.230 0.000 1.071 363 L CA 1.796 56.373 54.840 -0.439 0.000 0.745 363 L CB -0.970 40.603 42.059 -0.810 0.000 0.892 363 L HN 0.407 nan 8.230 nan 0.000 0.431 364 T N -4.164 110.189 114.554 -0.335 0.000 3.051 364 T HA -0.114 4.235 4.350 -0.002 0.000 0.269 364 T C 1.260 175.932 174.700 -0.047 0.000 1.127 364 T CA 1.358 63.370 62.100 -0.146 0.000 1.107 364 T CB -0.445 68.227 68.868 -0.326 0.000 0.898 364 T HN 0.316 nan 8.240 nan 0.000 0.517 365 N N 0.128 118.781 118.700 -0.078 0.000 2.299 365 N HA 0.172 4.911 4.740 -0.002 0.000 0.187 365 N C 1.731 177.206 175.510 -0.059 0.000 1.099 365 N CA -0.068 52.922 53.050 -0.099 0.000 0.867 365 N CB 0.069 38.516 38.487 -0.068 0.000 0.974 365 N HN 0.324 nan 8.380 nan 0.000 0.477 366 Q N 0.777 120.571 119.800 -0.010 0.000 2.008 366 Q HA 0.028 4.367 4.340 -0.002 0.000 0.196 366 Q C 0.159 176.161 176.000 0.003 0.000 0.973 366 Q CA 1.170 56.976 55.803 0.006 0.000 0.826 366 Q CB 0.323 29.081 28.738 0.033 0.000 0.894 366 Q HN 0.433 nan 8.270 nan 0.000 0.439 367 Q N -1.585 118.246 119.800 0.051 0.000 2.615 367 Q HA 0.505 4.844 4.340 -0.002 0.000 0.298 367 Q C -1.163 174.848 176.000 0.018 0.000 1.023 367 Q CA -1.102 54.683 55.803 -0.030 0.000 0.768 367 Q CB 1.140 29.802 28.738 -0.127 0.000 1.500 367 Q HN -0.091 nan 8.270 nan 0.000 0.441 368 R N 0.548 121.010 120.500 -0.064 0.000 2.442 368 R HA 0.319 4.658 4.340 -0.002 0.000 0.291 368 R C -1.144 175.136 176.300 -0.033 0.000 1.069 368 R CA 0.312 56.442 56.100 0.050 0.000 1.022 368 R CB 0.308 30.551 30.300 -0.096 0.000 0.976 368 R HN 0.485 nan 8.270 nan 0.000 0.443 369 Y N 0.526 120.943 120.300 0.195 0.000 2.499 369 Y HA 0.359 4.908 4.550 -0.002 0.000 0.347 369 Y C -0.057 175.997 175.900 0.258 0.000 0.987 369 Y CA -0.863 57.333 58.100 0.159 0.000 1.044 369 Y CB 1.966 40.511 38.460 0.143 0.000 1.245 369 Y HN 0.266 nan 8.280 nan 0.000 0.461 370 V N 4.062 124.197 119.914 0.368 0.000 2.837 370 V HA 0.631 4.750 4.120 -0.002 0.000 0.310 370 V C -1.396 174.924 176.094 0.377 0.000 1.059 370 V CA -0.673 61.836 62.300 0.349 0.000 1.004 370 V CB 1.691 33.672 31.823 0.262 0.000 1.045 370 V HN 0.613 nan 8.190 nan 0.000 0.465 371 L N 5.258 126.667 121.223 0.310 0.000 2.356 371 L HA 0.634 4.972 4.340 -0.002 0.000 0.277 371 L C -0.669 176.311 176.870 0.182 0.000 0.996 371 L CA -0.198 54.701 54.840 0.098 0.000 0.822 371 L CB 1.458 43.309 42.059 -0.346 0.000 1.256 371 L HN 0.767 nan 8.230 nan 0.000 0.413 372 K N 6.012 126.457 120.400 0.074 0.000 2.413 372 K HA 0.597 4.916 4.320 -0.002 0.000 0.257 372 K C -1.534 174.979 176.600 -0.145 0.000 0.946 372 K CA -0.511 55.741 56.287 -0.058 0.000 0.823 372 K CB 1.105 33.393 32.500 -0.353 0.000 1.109 372 K HN 0.739 nan 8.250 nan 0.000 0.427 373 I N 4.400 124.891 120.570 -0.131 0.000 2.330 373 I HA 0.200 4.369 4.170 -0.002 0.000 0.289 373 I C -0.275 175.708 176.117 -0.223 0.000 1.001 373 I CA -0.739 60.425 61.300 -0.227 0.000 1.193 373 I CB 1.213 38.976 38.000 -0.395 0.000 1.345 373 I HN 0.613 nan 8.210 nan 0.000 0.461 374 H N 7.359 126.239 119.070 -0.317 0.000 2.459 374 H HA 0.652 5.207 4.556 -0.002 0.000 0.332 374 H C -1.254 173.894 175.328 -0.300 0.000 1.094 374 H CA -0.741 55.124 56.048 -0.305 0.000 1.224 374 H CB 1.379 30.969 29.762 -0.287 0.000 1.449 374 H HN 0.462 nan 8.280 nan 0.000 0.484 375 L N 4.035 125.025 121.223 -0.388 0.000 2.333 375 L HA 0.504 4.842 4.340 -0.002 0.000 0.263 375 L C -0.687 176.006 176.870 -0.294 0.000 1.014 375 L CA -0.889 53.754 54.840 -0.328 0.000 0.820 375 L CB 2.338 44.260 42.059 -0.229 0.000 1.352 375 L HN 0.493 nan 8.230 nan 0.000 0.421 376 K N 1.064 121.436 120.400 -0.046 0.000 2.501 376 K HA 0.376 4.695 4.320 -0.002 0.000 0.252 376 K C -1.774 174.881 176.600 0.090 0.000 0.934 376 K CA -0.587 55.715 56.287 0.025 0.000 0.797 376 K CB 2.280 34.675 32.500 -0.175 0.000 1.270 376 K HN 0.716 nan 8.250 nan 0.000 0.431 377 D N 1.145 121.618 120.400 0.122 0.000 2.564 377 D HA 0.191 4.829 4.640 -0.002 0.000 0.273 377 D C 0.275 176.552 176.300 -0.039 0.000 1.192 377 D CA -0.396 53.614 54.000 0.017 0.000 1.080 377 D CB 0.138 40.803 40.800 -0.226 0.000 1.160 377 D HN 0.623 nan 8.370 nan 0.000 0.607 378 W N -1.213 120.202 121.300 0.193 0.000 3.290 378 W HA 0.236 4.894 4.660 -0.002 0.000 0.287 378 W C 1.045 177.614 176.519 0.083 0.000 1.288 378 W CA -0.151 57.262 57.345 0.112 0.000 1.725 378 W CB 0.257 29.758 29.460 0.069 0.000 1.103 378 W HN 0.339 nan 8.180 nan 0.000 0.670 379 E N -0.440 119.904 120.200 0.240 0.000 2.474 379 E HA 0.217 4.566 4.350 -0.002 0.000 0.195 379 E C 1.804 178.467 176.600 0.104 0.000 1.039 379 E CA 0.714 57.204 56.400 0.149 0.000 0.881 379 E CB 0.242 29.998 29.700 0.095 0.000 0.970 379 E HN 0.099 nan 8.360 nan 0.000 0.486 380 G N 0.444 109.302 108.800 0.097 0.000 2.179 380 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.220 380 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.220 380 G C -0.059 174.892 174.900 0.085 0.000 0.990 380 G CA -0.377 44.768 45.100 0.074 0.000 0.646 380 G HN 0.164 nan 8.290 nan 0.000 0.517 381 N N 0.815 119.590 118.700 0.126 0.000 2.508 381 N HA 0.569 5.307 4.740 -0.002 0.000 0.285 381 N C -0.397 175.301 175.510 0.313 0.000 1.144 381 N CA 0.055 53.240 53.050 0.224 0.000 0.978 381 N CB 1.441 40.106 38.487 0.296 0.000 1.180 381 N HN 0.487 nan 8.380 nan 0.000 0.484 382 E N -0.148 120.175 120.200 0.204 0.000 2.308 382 E HA 0.686 5.035 4.350 -0.002 0.000 0.275 382 E C -1.297 175.156 176.600 -0.246 0.000 0.890 382 E CA -0.748 55.630 56.400 -0.038 0.000 0.754 382 E CB 2.211 31.896 29.700 -0.025 0.000 1.207 382 E HN 0.673 nan 8.360 nan 0.000 0.426 383 A N 2.134 124.513 122.820 -0.736 0.000 2.530 383 A HA 0.841 5.160 4.320 -0.002 0.000 0.288 383 A C -1.920 175.422 177.584 -0.403 0.000 1.172 383 A CA -0.652 50.951 52.037 -0.722 0.000 0.733 383 A CB 1.118 19.166 19.000 -1.587 0.000 1.320 383 A HN 0.594 nan 8.150 nan 0.000 0.419 384 Y N -1.698 118.327 120.300 -0.460 0.000 2.571 384 Y HA 0.818 5.367 4.550 -0.002 0.000 0.341 384 Y C -0.726 174.983 175.900 -0.318 0.000 1.076 384 Y CA -1.076 56.801 58.100 -0.371 0.000 1.029 384 Y CB 1.108 39.365 38.460 -0.339 0.000 1.308 384 Y HN 0.489 nan 8.280 nan 0.000 0.461 385 S N 2.707 118.196 115.700 -0.352 0.000 2.500 385 S HA 0.738 5.206 4.470 -0.002 0.000 0.301 385 S C -1.745 172.743 174.600 -0.186 0.000 1.092 385 S CA -0.612 57.382 58.200 -0.344 0.000 1.030 385 S CB 1.581 64.696 63.200 -0.141 0.000 1.031 385 S HN 0.757 nan 8.310 nan 0.000 0.483 386 L N 3.291 124.362 121.223 -0.255 0.000 2.408 386 L HA 0.636 4.975 4.340 -0.002 0.000 0.268 386 L C -2.108 174.622 176.870 -0.233 0.000 0.986 386 L CA -0.385 54.416 54.840 -0.064 0.000 0.820 386 L CB 1.186 43.326 42.059 0.134 0.000 1.303 386 L HN 0.667 nan 8.230 nan 0.000 0.411 387 Y N 3.012 123.378 120.300 0.109 0.000 2.328 387 Y HA 0.350 4.899 4.550 -0.002 0.000 0.336 387 Y C 1.055 177.056 175.900 0.169 0.000 0.960 387 Y CA -0.512 57.665 58.100 0.128 0.000 1.134 387 Y CB 1.828 40.361 38.460 0.122 0.000 1.166 387 Y HN 0.689 nan 8.280 nan 0.000 0.464 388 E N 0.808 121.173 120.200 0.276 0.000 2.118 388 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 388 E C -0.124 176.677 176.600 0.336 0.000 0.992 388 E CA 1.370 57.913 56.400 0.238 0.000 0.804 388 E CB 0.067 29.867 29.700 0.166 0.000 0.741 388 E HN 0.423 nan 8.360 nan 0.000 0.458 389 H N -1.564 117.656 119.070 0.249 0.000 2.667 389 H HA 0.424 4.978 4.556 -0.002 0.000 0.353 389 H C -1.864 173.666 175.328 0.337 0.000 1.072 389 H CA -1.308 54.894 56.048 0.256 0.000 1.214 389 H CB 0.714 30.592 29.762 0.194 0.000 1.600 389 H HN -0.035 nan 8.280 nan 0.000 0.527 390 F N 7.241 127.104 119.950 -0.145 0.000 2.596 390 F HA 0.520 5.046 4.527 -0.002 0.000 0.311 390 F C -2.265 173.435 175.800 -0.166 0.000 1.116 390 F CA -0.589 57.286 58.000 -0.208 0.000 0.957 390 F CB 1.037 39.963 39.000 -0.123 0.000 1.250 390 F HN 0.563 nan 8.300 nan 0.000 0.444 391 Y N 4.286 123.831 120.300 -1.259 0.000 2.656 391 Y HA 0.788 5.337 4.550 -0.002 0.000 0.334 391 Y C -2.716 172.720 175.900 -0.774 0.000 1.179 391 Y CA -1.639 55.818 58.100 -1.072 0.000 1.050 391 Y CB 0.989 39.101 38.460 -0.579 0.000 1.308 391 Y HN 0.607 nan 8.280 nan 0.000 0.456 392 L N 2.326 123.331 121.223 -0.364 0.000 2.365 392 L HA 0.623 4.961 4.340 -0.002 0.000 0.273 392 L C 0.206 177.180 176.870 0.173 0.000 1.000 392 L CA -0.328 54.448 54.840 -0.107 0.000 0.819 392 L CB 2.013 44.047 42.059 -0.041 0.000 1.284 392 L HN 0.919 nan 8.230 nan 0.000 0.418 393 S N 0.365 116.226 115.700 0.268 0.000 2.617 393 S HA 0.355 4.824 4.470 -0.002 0.000 0.255 393 S C 0.347 175.110 174.600 0.273 0.000 1.318 393 S CA -0.393 57.975 58.200 0.280 0.000 0.978 393 S CB 0.624 64.004 63.200 0.300 0.000 0.961 393 S HN 0.772 nan 8.310 nan 0.000 0.582 394 S N -0.022 115.782 115.700 0.174 0.000 2.634 394 S HA 0.178 4.647 4.470 -0.002 0.000 0.261 394 S C 0.994 175.508 174.600 -0.144 0.000 1.271 394 S CA -0.466 57.807 58.200 0.122 0.000 0.985 394 S CB 0.279 63.531 63.200 0.088 0.000 0.968 394 S HN 0.816 nan 8.310 nan 0.000 0.568 395 E N 0.064 120.052 120.200 -0.353 0.000 2.204 395 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 395 E C 1.258 177.733 176.600 -0.208 0.000 0.990 395 E CA 1.033 57.032 56.400 -0.669 0.000 0.821 395 E CB -0.132 29.399 29.700 -0.281 0.000 0.750 395 E HN 0.699 nan 8.360 nan 0.000 0.477 396 E N 0.018 120.168 120.200 -0.083 0.000 2.268 396 E HA -0.067 4.282 4.350 -0.002 0.000 0.195 396 E C 0.933 177.523 176.600 -0.017 0.000 0.995 396 E CA 0.683 57.064 56.400 -0.031 0.000 0.836 396 E CB 0.122 29.823 29.700 0.002 0.000 0.763 396 E HN 0.291 nan 8.360 nan 0.000 0.491 397 L N 0.717 121.939 121.223 -0.001 0.000 3.017 397 L HA 0.205 4.544 4.340 -0.002 0.000 0.255 397 L C -0.298 176.625 176.870 0.088 0.000 1.247 397 L CA -0.294 54.577 54.840 0.051 0.000 1.038 397 L CB -0.032 42.083 42.059 0.094 0.000 1.380 397 L HN 0.030 nan 8.230 nan 0.000 0.548 398 N N -0.032 118.700 118.700 0.053 0.000 2.708 398 N HA -0.288 4.451 4.740 -0.002 0.000 0.249 398 N C -0.375 175.418 175.510 0.471 0.000 1.097 398 N CA 0.880 54.080 53.050 0.249 0.000 0.710 398 N CB -1.494 37.127 38.487 0.224 0.000 1.032 398 N HN 0.381 nan 8.380 nan 0.000 0.551 399 Y N -2.355 118.174 120.300 0.382 0.000 3.491 399 Y HA -0.295 4.254 4.550 -0.002 0.000 0.215 399 Y C 1.128 177.251 175.900 0.372 0.000 1.219 399 Y CA 0.949 59.233 58.100 0.308 0.000 1.485 399 Y CB -2.195 36.382 38.460 0.194 0.000 1.450 399 Y HN 0.321 nan 8.280 nan 0.000 0.603 400 R N 1.297 122.008 120.500 0.353 0.000 2.504 400 R HA 0.206 4.545 4.340 -0.002 0.000 0.291 400 R C 0.578 176.743 176.300 -0.225 0.000 0.974 400 R CA -0.011 56.172 56.100 0.139 0.000 1.077 400 R CB 0.224 30.527 30.300 0.005 0.000 0.926 400 R HN 0.527 nan 8.270 nan 0.000 0.407 401 I N 4.060 124.335 120.570 -0.490 0.000 2.720 401 I HA 0.115 4.283 4.170 -0.002 0.000 0.287 401 I C -0.495 174.981 176.117 -1.069 0.000 1.090 401 I CA -0.324 60.446 61.300 -0.883 0.000 1.384 401 I CB 0.501 37.611 38.000 -1.483 0.000 1.420 401 I HN 0.705 nan 8.210 nan 0.000 0.575 402 H N 7.761 126.390 119.070 -0.735 0.000 2.823 402 H HA 0.466 5.021 4.556 -0.002 0.000 0.332 402 H C -1.211 173.853 175.328 -0.440 0.000 0.980 402 H CA -0.541 55.096 56.048 -0.685 0.000 1.286 402 H CB 1.550 30.483 29.762 -1.382 0.000 1.541 402 H HN 0.440 nan 8.280 nan 0.000 0.521 403 L N 2.869 123.986 121.223 -0.177 0.000 2.381 403 L HA 0.560 4.899 4.340 -0.002 0.000 0.268 403 L C -0.351 176.594 176.870 0.125 0.000 0.997 403 L CA -0.635 54.158 54.840 -0.079 0.000 0.818 403 L CB 2.273 44.141 42.059 -0.318 0.000 1.310 403 L HN 0.384 nan 8.230 nan 0.000 0.416 404 K N 0.865 121.427 120.400 0.270 0.000 2.551 404 K HA 0.529 4.848 4.320 -0.002 0.000 0.269 404 K C -0.470 176.307 176.600 0.296 0.000 0.949 404 K CA -0.675 55.776 56.287 0.273 0.000 0.849 404 K CB 2.235 34.891 32.500 0.259 0.000 1.411 404 K HN 0.759 nan 8.250 nan 0.000 0.432 405 G N 1.853 110.774 108.800 0.200 0.000 2.422 405 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.290 405 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.290 405 G C -0.720 174.228 174.900 0.080 0.000 1.059 405 G CA -0.065 45.116 45.100 0.136 0.000 1.242 405 G HN 0.365 nan 8.290 nan 0.000 0.520 406 L N 2.202 123.434 121.223 0.014 0.000 2.305 406 L HA 0.875 5.214 4.340 -0.002 0.000 0.281 406 L C 0.818 177.605 176.870 -0.138 0.000 1.085 406 L CA 0.841 55.577 54.840 -0.173 0.000 0.813 406 L CB 1.409 43.359 42.059 -0.181 0.000 1.157 406 L HN 0.860 nan 8.230 nan 0.000 0.436 407 T N 1.319 115.757 114.554 -0.194 0.000 2.696 407 T HA 0.975 5.324 4.350 -0.002 0.000 0.291 407 T C -0.101 174.426 174.700 -0.289 0.000 1.095 407 T CA -0.352 61.657 62.100 -0.152 0.000 1.026 407 T CB 1.156 69.990 68.868 -0.058 0.000 1.390 407 T HN 1.579 nan 8.240 nan 0.000 0.513 408 G N -0.181 108.402 108.800 -0.362 0.000 2.462 408 G HA2 0.244 4.203 3.960 -0.002 0.000 0.685 408 G HA3 0.244 4.203 3.960 -0.002 0.000 0.685 408 G C 0.271 174.806 174.900 -0.607 0.000 1.295 408 G CA 0.545 45.129 45.100 -0.860 0.000 0.941 408 G HN 1.856 nan 8.290 nan 0.000 0.554 409 T N -2.697 111.396 114.554 -0.769 0.000 3.092 409 T HA 0.587 4.935 4.350 -0.002 0.000 0.258 409 T C 1.410 175.903 174.700 -0.345 0.000 1.031 409 T CA 1.301 63.167 62.100 -0.390 0.000 0.925 409 T CB 0.823 69.526 68.868 -0.274 0.000 1.036 409 T HN 1.990 nan 8.240 nan 0.000 0.544 410 A N 0.793 123.391 122.820 -0.371 0.000 2.610 410 A HA 0.777 5.096 4.320 -0.002 0.000 0.286 410 A C 0.933 178.643 177.584 0.210 0.000 1.306 410 A CA -0.140 51.803 52.037 -0.157 0.000 0.942 410 A CB -0.616 18.212 19.000 -0.288 0.000 1.112 410 A HN 1.145 nan 8.150 nan 0.000 0.527 411 G N -0.534 108.309 108.800 0.072 0.000 2.351 411 G HA2 0.149 4.107 3.960 -0.002 0.000 0.472 411 G HA3 0.149 4.107 3.960 -0.002 0.000 0.472 411 G C -0.079 174.824 174.900 0.004 0.000 1.570 411 G CA -0.661 44.489 45.100 0.083 0.000 0.921 411 G HN -0.070 nan 8.290 nan 0.000 0.674 412 K N 0.005 120.407 120.400 0.003 0.000 2.400 412 K HA 0.250 4.569 4.320 -0.002 0.000 0.194 412 K C 0.847 177.444 176.600 -0.005 0.000 1.033 412 K CA 0.271 56.550 56.287 -0.013 0.000 1.021 412 K CB 0.402 32.899 32.500 -0.005 0.000 0.808 412 K HN 0.458 nan 8.250 nan 0.000 0.505 413 I N 0.356 120.929 120.570 0.005 0.000 2.647 413 I HA 0.126 4.295 4.170 -0.002 0.000 0.295 413 I C -0.457 175.672 176.117 0.019 0.000 1.078 413 I CA -0.902 60.406 61.300 0.013 0.000 1.048 413 I CB 2.205 40.208 38.000 0.005 0.000 1.239 413 I HN -0.164 nan 8.210 nan 0.000 0.421 414 S N 3.663 119.403 115.700 0.066 0.000 2.546 414 S HA 0.063 4.532 4.470 -0.002 0.000 0.290 414 S C 1.064 175.618 174.600 -0.077 0.000 1.290 414 S CA 0.163 58.439 58.200 0.127 0.000 1.069 414 S CB 0.403 63.766 63.200 0.271 0.000 0.846 414 S HN 0.624 nan 8.310 nan 0.000 0.495 415 S N 4.046 119.515 115.700 -0.384 0.000 2.603 415 S HA 0.231 4.700 4.470 -0.002 0.000 0.220 415 S C 0.381 174.757 174.600 -0.372 0.000 0.967 415 S CA 0.059 57.820 58.200 -0.732 0.000 0.920 415 S CB -0.253 61.768 63.200 -1.965 0.000 0.773 415 S HN 0.702 nan 8.310 nan 0.000 0.529 416 I N 2.296 122.796 120.570 -0.116 0.000 2.328 416 I HA 0.162 4.331 4.170 -0.002 0.000 0.287 416 I C -0.146 175.987 176.117 0.027 0.000 1.012 416 I CA -0.428 60.914 61.300 0.070 0.000 1.195 416 I CB 1.286 39.336 38.000 0.084 0.000 1.350 416 I HN -0.059 nan 8.210 nan 0.000 0.464 417 S N 5.842 121.572 115.700 0.049 0.000 2.931 417 S HA -0.080 4.389 4.470 -0.002 0.000 0.342 417 S C 0.535 175.137 174.600 0.003 0.000 1.220 417 S CA -0.240 57.980 58.200 0.033 0.000 1.045 417 S CB -0.136 63.099 63.200 0.059 0.000 0.758 417 S HN 0.451 nan 8.310 nan 0.000 0.508 418 Q N 2.620 122.426 119.800 0.010 0.000 2.967 418 Q HA 0.141 4.479 4.340 -0.002 0.000 0.201 418 Q C -1.869 174.122 176.000 -0.015 0.000 1.148 418 Q CA -1.053 54.752 55.803 0.003 0.000 1.177 418 Q CB -0.756 27.999 28.738 0.028 0.000 1.323 418 Q HN 0.418 nan 8.270 nan 0.000 0.676 419 P HA -0.136 nan 4.420 nan 0.000 0.014 419 P C -0.622 176.641 177.300 -0.061 0.000 0.519 419 P CA 1.107 64.194 63.100 -0.023 0.000 1.035 419 P CB -1.133 30.570 31.700 0.004 0.000 1.908 420 G N 1.432 110.146 108.800 -0.144 0.000 2.187 420 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.239 420 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.239 420 G C 0.426 175.237 174.900 -0.149 0.000 1.200 420 G CA -0.165 44.798 45.100 -0.228 0.000 0.888 420 G HN 0.375 nan 8.290 nan 0.000 0.482 421 N N 0.890 119.566 118.700 -0.040 0.000 2.434 421 N HA 0.292 5.031 4.740 -0.002 0.000 0.266 421 N C -0.111 175.510 175.510 0.186 0.000 1.223 421 N CA -0.528 52.568 53.050 0.076 0.000 0.972 421 N CB 0.731 39.301 38.487 0.139 0.000 1.207 421 N HN 0.456 nan 8.380 nan 0.000 0.525 422 D N -0.171 120.353 120.400 0.206 0.000 2.357 422 D HA 0.108 4.746 4.640 -0.002 0.000 0.242 422 D C -0.735 175.809 176.300 0.407 0.000 1.153 422 D CA -0.026 54.155 54.000 0.302 0.000 0.918 422 D CB 0.372 41.298 40.800 0.209 0.000 1.181 422 D HN 0.238 nan 8.370 nan 0.000 0.435 423 F N 0.649 120.791 119.950 0.320 0.000 2.399 423 F HA 0.300 4.826 4.527 -0.002 0.000 0.342 423 F C 0.134 176.082 175.800 0.245 0.000 1.106 423 F CA 0.243 58.248 58.000 0.008 0.000 1.196 423 F CB 0.674 39.621 39.000 -0.088 0.000 1.163 423 F HN 0.010 nan 8.300 nan 0.000 0.547 424 S N 2.551 118.030 115.700 -0.368 0.000 2.538 424 S HA 0.605 5.074 4.470 -0.002 0.000 0.288 424 S C -0.579 173.954 174.600 -0.111 0.000 1.108 424 S CA -0.702 57.502 58.200 0.007 0.000 0.971 424 S CB 1.776 65.063 63.200 0.145 0.000 1.041 424 S HN 0.788 nan 8.310 nan 0.000 0.483 425 T N -1.034 113.632 114.554 0.187 0.000 2.888 425 T HA 0.449 4.798 4.350 -0.002 0.000 0.288 425 T C 1.018 175.814 174.700 0.159 0.000 1.063 425 T CA -1.096 61.105 62.100 0.169 0.000 1.010 425 T CB 1.114 70.213 68.868 0.385 0.000 1.214 425 T HN 0.556 nan 8.240 nan 0.000 0.533 426 K N 0.292 120.776 120.400 0.140 0.000 2.211 426 K HA -0.138 4.181 4.320 -0.002 0.000 0.204 426 K C 0.583 177.234 176.600 0.085 0.000 1.047 426 K CA 1.896 58.236 56.287 0.089 0.000 0.935 426 K CB -0.470 32.076 32.500 0.077 0.000 0.728 426 K HN 0.683 nan 8.250 nan 0.000 0.452 427 D N -0.105 120.373 120.400 0.129 0.000 2.462 427 D HA 0.139 4.778 4.640 -0.002 0.000 0.221 427 D C 0.082 176.424 176.300 0.071 0.000 1.173 427 D CA -0.349 53.709 54.000 0.096 0.000 0.831 427 D CB 0.672 41.538 40.800 0.110 0.000 1.001 427 D HN 0.268 nan 8.370 nan 0.000 0.499 428 G N 0.510 109.364 108.800 0.090 0.000 3.317 428 G HA2 0.147 4.106 3.960 -0.002 0.000 0.308 428 G HA3 0.147 4.106 3.960 -0.002 0.000 0.308 428 G C -1.409 173.503 174.900 0.020 0.000 1.535 428 G CA -0.686 44.405 45.100 -0.014 0.000 0.788 428 G HN -0.011 nan 8.290 nan 0.000 0.478 429 D N 1.436 121.832 120.400 -0.006 0.000 2.344 429 D HA 0.132 4.771 4.640 -0.002 0.000 0.253 429 D C 0.272 176.575 176.300 0.006 0.000 1.255 429 D CA -0.091 53.916 54.000 0.012 0.000 0.894 429 D CB 0.640 41.438 40.800 -0.003 0.000 1.067 429 D HN 0.296 nan 8.370 nan 0.000 0.492 430 N N 3.161 121.890 118.700 0.048 0.000 2.305 430 N HA 0.053 4.792 4.740 -0.002 0.000 0.248 430 N C -0.473 175.091 175.510 0.090 0.000 1.290 430 N CA -0.360 52.722 53.050 0.054 0.000 0.873 430 N CB 0.615 39.143 38.487 0.068 0.000 1.261 430 N HN 0.501 nan 8.380 nan 0.000 0.504 431 D N 0.079 120.536 120.400 0.094 0.000 2.447 431 D HA 0.174 4.813 4.640 -0.002 0.000 0.265 431 D C 0.415 176.759 176.300 0.074 0.000 1.250 431 D CA -0.205 53.865 54.000 0.117 0.000 1.046 431 D CB 0.974 41.857 40.800 0.137 0.000 1.095 431 D HN -0.204 nan 8.370 nan 0.000 0.555 432 K N -1.134 119.309 120.400 0.073 0.000 2.576 432 K HA 0.260 4.578 4.320 -0.002 0.000 0.209 432 K C -0.859 175.760 176.600 0.033 0.000 1.049 432 K CA -0.478 55.838 56.287 0.048 0.000 1.140 432 K CB 0.162 32.693 32.500 0.050 0.000 0.871 432 K HN 0.320 nan 8.250 nan 0.000 0.479 433 C N 0.738 120.054 119.300 0.025 0.000 2.391 433 C HA 0.317 4.776 4.460 -0.002 0.000 0.339 433 C C 1.906 176.894 174.990 -0.003 0.000 1.205 433 C CA -0.924 58.098 59.018 0.006 0.000 1.937 433 C CB 0.114 27.848 27.740 -0.011 0.000 2.341 433 C HN 0.405 nan 8.230 nan 0.000 0.516 434 I N 3.117 123.682 120.570 -0.007 0.000 2.493 434 I HA -0.028 4.141 4.170 -0.002 0.000 0.254 434 I C 1.657 177.763 176.117 -0.017 0.000 1.160 434 I CA 0.905 62.199 61.300 -0.009 0.000 1.445 434 I CB -1.981 36.014 38.000 -0.010 0.000 1.086 434 I HN 0.841 nan 8.210 nan 0.000 0.433 435 C N 1.617 120.902 119.300 -0.025 0.000 2.560 435 C HA 0.309 4.768 4.460 -0.002 0.000 0.334 435 C C 0.775 175.734 174.990 -0.051 0.000 1.404 435 C CA -0.956 58.038 59.018 -0.040 0.000 2.410 435 C CB 0.071 27.780 27.740 -0.051 0.000 2.268 435 C HN 0.301 nan 8.230 nan 0.000 0.673 436 K N 0.999 121.358 120.400 -0.069 0.000 2.356 436 K HA 0.312 4.630 4.320 -0.002 0.000 0.243 436 K C 0.652 177.154 176.600 -0.162 0.000 1.072 436 K CA -0.433 55.804 56.287 -0.083 0.000 1.014 436 K CB 0.464 32.929 32.500 -0.058 0.000 1.523 436 K HN 0.733 nan 8.250 nan 0.000 0.455 437 c N 0.323 118.780 118.600 -0.238 0.000 2.398 437 c HA -0.196 4.373 4.570 -0.002 0.000 0.276 437 c C 2.860 176.503 174.090 -0.743 0.000 1.222 437 c CA 1.486 57.504 56.329 -0.519 0.000 1.746 437 c CB -0.450 41.662 42.510 -0.665 0.000 2.039 437 c HN 0.888 nan 8.230 nan 0.000 0.470 438 S N -0.318 115.059 115.700 -0.538 0.000 2.383 438 S HA -0.227 4.242 4.470 -0.002 0.000 0.229 438 S C 1.934 176.440 174.600 -0.156 0.000 1.030 438 S CA 1.682 59.719 58.200 -0.272 0.000 1.002 438 S CB -0.285 62.937 63.200 0.036 0.000 0.829 438 S HN 0.741 nan 8.310 nan 0.000 0.467 439 Q N -0.280 119.443 119.800 -0.128 0.000 2.123 439 Q HA 0.021 4.359 4.340 -0.002 0.000 0.199 439 Q C 2.344 178.292 176.000 -0.087 0.000 0.966 439 Q CA 1.368 57.127 55.803 -0.072 0.000 0.845 439 Q CB -0.182 28.527 28.738 -0.049 0.000 0.907 439 Q HN 0.590 nan 8.270 nan 0.000 0.439 440 M N 0.206 119.724 119.600 -0.137 0.000 2.099 440 M HA -0.131 4.348 4.480 -0.002 0.000 0.262 440 M C 1.964 178.195 176.300 -0.113 0.000 1.067 440 M CA 1.454 56.683 55.300 -0.118 0.000 1.124 440 M CB -0.080 32.437 32.600 -0.138 0.000 1.353 440 M HN 0.172 nan 8.290 nan 0.000 0.410 441 L N -0.574 120.532 121.223 -0.195 0.000 2.416 441 L HA 0.139 4.478 4.340 -0.002 0.000 0.216 441 L C 0.469 177.325 176.870 -0.023 0.000 1.098 441 L CA 0.443 55.212 54.840 -0.118 0.000 0.840 441 L CB -0.961 40.990 42.059 -0.181 0.000 0.981 441 L HN 0.522 nan 8.230 nan 0.000 0.462 442 T N -2.154 112.385 114.554 -0.025 0.000 0.542 442 T HA 0.107 4.456 4.350 -0.002 0.000 0.774 442 T C 0.034 174.829 174.700 0.157 0.000 0.992 442 T CA -0.122 62.015 62.100 0.061 0.000 4.076 442 T CB -1.476 67.428 68.868 0.061 0.000 2.303 442 T HN 1.301 nan 8.240 nan 0.000 0.398 443 G N 1.408 110.325 108.800 0.196 0.000 2.712 443 G HA2 0.485 4.444 3.960 -0.002 0.000 0.683 443 G HA3 0.485 4.444 3.960 -0.002 0.000 0.683 443 G C 0.150 175.103 174.900 0.087 0.000 1.320 443 G CA 0.150 45.409 45.100 0.265 0.000 0.847 443 G HN 2.602 nan 8.290 nan 0.000 0.553 444 G N -1.082 107.503 108.800 -0.358 0.000 2.332 444 G HA2 0.634 4.593 3.960 -0.002 0.000 0.310 444 G HA3 0.634 4.593 3.960 -0.002 0.000 0.310 444 G C -0.394 173.784 174.900 -1.204 0.000 1.123 444 G CA 0.118 44.524 45.100 -1.157 0.000 0.873 444 G HN 1.134 nan 8.290 nan 0.000 0.460 445 W N 2.472 122.544 121.300 -2.047 0.000 2.937 445 W HA 0.327 4.986 4.660 -0.002 0.000 0.360 445 W C -1.198 174.272 176.519 -1.748 0.000 1.215 445 W CA -1.200 54.988 57.345 -1.929 0.000 1.183 445 W CB 1.417 29.756 29.460 -1.869 0.000 1.458 445 W HN 0.456 nan 8.180 nan 0.000 0.574 446 W N 3.919 124.565 121.300 -1.090 0.000 1.603 446 W HA 0.193 4.852 4.660 -0.002 0.000 0.392 446 W C -0.627 175.741 176.519 -0.251 0.000 0.661 446 W CA -0.430 56.603 57.345 -0.519 0.000 2.021 446 W CB -0.985 28.225 29.460 -0.416 0.000 1.759 446 W HN -0.060 nan 8.180 nan 0.000 0.334 447 F N 1.093 121.128 119.950 0.141 0.000 2.553 447 F HA -0.058 4.468 4.527 -0.002 0.000 0.356 447 F C 1.517 177.387 175.800 0.117 0.000 1.142 447 F CA 0.733 58.836 58.000 0.171 0.000 1.322 447 F CB 0.480 39.525 39.000 0.075 0.000 1.126 447 F HN 0.039 nan 8.300 nan 0.000 0.599 448 D N 1.534 122.123 120.400 0.315 0.000 2.556 448 D HA 0.253 4.892 4.640 -0.002 0.000 0.260 448 D C 0.506 176.889 176.300 0.138 0.000 1.329 448 D CA 0.465 54.572 54.000 0.179 0.000 1.088 448 D CB 0.135 41.016 40.800 0.135 0.000 0.925 448 D HN 0.403 nan 8.370 nan 0.000 0.247 449 A N -0.664 122.216 122.820 0.099 0.000 3.159 449 A HA 0.547 4.866 4.320 -0.002 0.000 0.301 449 A C 0.714 178.330 177.584 0.054 0.000 1.271 449 A CA 0.116 52.185 52.037 0.054 0.000 0.998 449 A CB -0.810 18.211 19.000 0.036 0.000 1.101 449 A HN 0.562 nan 8.150 nan 0.000 0.610 450 c N -2.357 116.306 118.600 0.105 0.000 5.886 450 c HA 0.005 4.574 4.570 -0.002 0.000 0.328 450 c C 1.652 175.909 174.090 0.280 0.000 2.431 450 c CA 0.248 56.657 56.329 0.135 0.000 2.195 450 c CB -1.374 41.118 42.510 -0.030 0.000 3.234 450 c HN 2.573 nan 8.230 nan 0.000 0.262 451 G N 0.313 109.210 108.800 0.161 0.000 2.685 451 G HA2 0.113 4.072 3.960 -0.002 0.000 0.387 451 G HA3 0.113 4.072 3.960 -0.002 0.000 0.387 451 G C -2.013 172.951 174.900 0.106 0.000 1.324 451 G CA 0.142 45.331 45.100 0.148 0.000 0.878 451 G HN 0.656 nan 8.290 nan 0.000 0.527 452 P HA 0.251 nan 4.420 nan 0.000 0.249 452 P C 0.437 177.701 177.300 -0.061 0.000 1.241 452 P CA 1.266 64.349 63.100 -0.029 0.000 0.781 452 P CB 0.149 31.789 31.700 -0.101 0.000 1.088 453 S N -1.483 114.240 115.700 0.039 0.000 2.588 453 S HA 0.663 5.132 4.470 -0.002 0.000 0.269 453 S C -1.340 173.100 174.600 -0.267 0.000 1.157 453 S CA -0.749 57.449 58.200 -0.005 0.000 0.824 453 S CB 1.443 64.704 63.200 0.102 0.000 1.126 453 S HN -0.064 nan 8.310 nan 0.000 0.464 454 N N 0.262 118.561 118.700 -0.669 0.000 4.036 454 N HA 0.187 4.925 4.740 -0.002 0.000 0.178 454 N C -1.094 173.879 175.510 -0.895 0.000 1.378 454 N CA -0.311 51.963 53.050 -1.293 0.000 0.851 454 N CB 0.263 38.530 38.487 -0.368 0.000 1.714 454 N HN 0.470 nan 8.380 nan 0.000 0.771 455 L N 1.444 121.897 121.223 -1.282 0.000 2.554 455 L HA 0.332 4.671 4.340 -0.002 0.000 0.226 455 L C 1.014 177.677 176.870 -0.345 0.000 1.137 455 L CA 0.601 55.151 54.840 -0.482 0.000 0.863 455 L CB -0.238 41.731 42.059 -0.151 0.000 0.985 455 L HN 0.485 nan 8.230 nan 0.000 0.451 456 N N -0.405 118.068 118.700 -0.379 0.000 2.279 456 N HA 0.157 4.896 4.740 -0.002 0.000 0.226 456 N C 0.834 176.299 175.510 -0.076 0.000 1.126 456 N CA 0.231 53.180 53.050 -0.169 0.000 0.846 456 N CB 0.381 38.958 38.487 0.150 0.000 1.050 456 N HN 0.195 nan 8.380 nan 0.000 0.502 457 G N -0.049 108.678 108.800 -0.122 0.000 2.588 457 G HA2 0.250 4.209 3.960 -0.002 0.000 0.278 457 G HA3 0.250 4.209 3.960 -0.002 0.000 0.278 457 G C 0.012 174.909 174.900 -0.006 0.000 1.307 457 G CA -0.543 44.546 45.100 -0.018 0.000 1.016 457 G HN 0.176 nan 8.290 nan 0.000 0.503 458 M N -0.017 119.572 119.600 -0.018 0.000 2.228 458 M HA 0.236 4.714 4.480 -0.002 0.000 0.351 458 M C -0.810 175.369 176.300 -0.202 0.000 1.233 458 M CA -0.361 54.869 55.300 -0.118 0.000 1.129 458 M CB 0.487 32.932 32.600 -0.258 0.000 1.604 458 M HN 0.497 nan 8.290 nan 0.000 0.457 459 Y N 4.579 124.744 120.300 -0.226 0.000 2.359 459 Y HA 0.242 4.791 4.550 -0.002 0.000 0.334 459 Y C -1.598 174.171 175.900 -0.220 0.000 1.058 459 Y CA 0.121 58.153 58.100 -0.113 0.000 1.244 459 Y CB 0.311 38.773 38.460 0.003 0.000 1.187 459 Y HN 0.484 nan 8.280 nan 0.000 0.510 460 Y N 7.417 127.663 120.300 -0.090 0.000 2.393 460 Y HA 0.415 4.965 4.550 -0.001 0.000 0.341 460 Y C -2.021 173.827 175.900 -0.087 0.000 0.988 460 Y CA -2.613 55.461 58.100 -0.044 0.000 1.078 460 Y CB 1.333 39.713 38.460 -0.132 0.000 1.203 460 Y HN 0.527 nan 8.280 nan 0.000 0.453 461 P HA 0.014 nan 4.420 nan 0.000 0.275 461 P C -0.854 175.922 177.300 -0.874 0.000 1.266 461 P CA -0.553 62.415 63.100 -0.221 0.000 0.793 461 P CB 0.960 32.624 31.700 -0.059 0.000 1.074 462 Q N 0.212 119.188 119.800 -1.374 0.000 2.392 462 Q HA 0.022 4.361 4.340 -0.002 0.000 0.262 462 Q C 0.225 175.851 176.000 -0.623 0.000 1.003 462 Q CA 0.173 55.183 55.803 -1.321 0.000 0.888 462 Q CB 0.093 28.302 28.738 -0.881 0.000 1.260 462 Q HN 0.337 nan 8.270 nan 0.000 0.435 463 R N 1.330 121.526 120.500 -0.507 0.000 3.936 463 R HA -0.213 4.126 4.340 -0.002 0.000 0.366 463 R C -0.050 176.079 176.300 -0.284 0.000 1.158 463 R CA 1.269 57.183 56.100 -0.310 0.000 0.969 463 R CB -1.262 28.908 30.300 -0.216 0.000 1.504 463 R HN 0.784 nan 8.270 nan 0.000 0.538 464 Q N -0.848 118.738 119.800 -0.356 0.000 1.932 464 Q HA 0.067 4.406 4.340 -0.002 0.000 0.191 464 Q C 0.491 176.237 176.000 -0.423 0.000 0.777 464 Q CA 0.183 55.802 55.803 -0.307 0.000 0.953 464 Q CB 0.581 29.222 28.738 -0.162 0.000 1.231 464 Q HN 0.578 nan 8.270 nan 0.000 0.418 465 N N -0.475 117.939 118.700 -0.478 0.000 2.280 465 N HA -0.013 4.726 4.740 -0.002 0.000 0.192 465 N C 0.406 175.601 175.510 -0.524 0.000 1.109 465 N CA 0.137 52.876 53.050 -0.518 0.000 0.855 465 N CB 0.420 38.501 38.487 -0.678 0.000 0.974 465 N HN -0.063 nan 8.380 nan 0.000 0.482 466 T N -0.965 113.345 114.554 -0.407 0.000 2.875 466 T HA 0.286 4.635 4.350 -0.002 0.000 0.284 466 T C -0.215 174.342 174.700 -0.237 0.000 0.995 466 T CA -0.717 61.217 62.100 -0.277 0.000 1.060 466 T CB 0.923 69.677 68.868 -0.188 0.000 0.967 466 T HN 0.222 nan 8.240 nan 0.000 0.476 467 N N 0.996 119.600 118.700 -0.159 0.000 2.671 467 N HA -0.137 4.602 4.740 -0.002 0.000 0.261 467 N C -1.188 174.211 175.510 -0.184 0.000 1.053 467 N CA 0.443 53.413 53.050 -0.134 0.000 0.732 467 N CB -0.776 37.642 38.487 -0.115 0.000 0.887 467 N HN 0.552 nan 8.380 nan 0.000 0.546 468 K N 0.130 120.417 120.400 -0.189 0.000 2.616 468 K HA 0.530 4.849 4.320 -0.002 0.000 0.241 468 K C 0.018 176.577 176.600 -0.069 0.000 0.961 468 K CA -0.439 55.718 56.287 -0.215 0.000 0.942 468 K CB 1.562 33.785 32.500 -0.462 0.000 1.153 468 K HN 0.300 nan 8.250 nan 0.000 0.452 469 A N 2.331 125.127 122.820 -0.040 0.000 2.346 469 A HA 0.037 4.356 4.320 -0.002 0.000 0.242 469 A C 1.018 178.613 177.584 0.018 0.000 1.323 469 A CA 0.439 52.469 52.037 -0.011 0.000 0.940 469 A CB -0.641 18.345 19.000 -0.023 0.000 0.943 469 A HN 0.825 nan 8.150 nan 0.000 0.501 470 N N -1.522 117.223 118.700 0.075 0.000 2.113 470 N HA 0.123 4.862 4.740 -0.002 0.000 0.223 470 N C 0.998 176.643 175.510 0.224 0.000 1.310 470 N CA 0.398 53.531 53.050 0.139 0.000 0.896 470 N CB 0.431 39.036 38.487 0.198 0.000 1.097 470 N HN 0.403 nan 8.380 nan 0.000 0.507 471 G N 0.630 109.589 108.800 0.265 0.000 2.509 471 G HA2 0.395 4.354 3.960 -0.002 0.000 0.269 471 G HA3 0.395 4.354 3.960 -0.002 0.000 0.269 471 G C -0.185 174.769 174.900 0.090 0.000 1.416 471 G CA -0.543 44.721 45.100 0.272 0.000 1.052 471 G HN 0.122 nan 8.290 nan 0.000 0.542 472 I N 1.291 121.898 120.570 0.062 0.000 2.269 472 I HA 0.210 4.379 4.170 -0.002 0.000 0.293 472 I C 0.271 176.428 176.117 0.067 0.000 1.106 472 I CA -0.190 61.108 61.300 -0.002 0.000 1.248 472 I CB 0.196 38.176 38.000 -0.033 0.000 1.444 472 I HN 0.408 nan 8.210 nan 0.000 0.497 473 K N 5.928 126.358 120.400 0.050 0.000 2.208 473 K HA 0.473 4.791 4.320 -0.002 0.000 0.247 473 K C -1.128 175.613 176.600 0.235 0.000 0.953 473 K CA -0.845 55.523 56.287 0.136 0.000 0.837 473 K CB 2.560 35.111 32.500 0.085 0.000 1.131 473 K HN 0.548 nan 8.250 nan 0.000 0.431 474 W N 2.887 124.240 121.300 0.088 0.000 2.258 474 W HA 0.286 4.944 4.660 -0.002 0.000 0.287 474 W C -0.034 176.571 176.519 0.143 0.000 1.024 474 W CA -0.492 56.933 57.345 0.134 0.000 1.377 474 W CB 1.170 30.742 29.460 0.187 0.000 1.351 474 W HN 0.979 nan 8.180 nan 0.000 0.334 475 A N 3.414 126.176 122.820 -0.097 0.000 1.870 475 A HA -0.266 4.053 4.320 -0.002 0.000 0.219 475 A C 2.120 179.682 177.584 -0.036 0.000 1.224 475 A CA 3.400 55.396 52.037 -0.068 0.000 0.650 475 A CB -1.080 17.854 19.000 -0.109 0.000 0.836 475 A HN 0.971 nan 8.150 nan 0.000 0.454 476 A N -2.576 120.157 122.820 -0.146 0.000 2.009 476 A HA -0.237 4.082 4.320 -0.002 0.000 0.222 476 A C 1.920 179.637 177.584 0.222 0.000 1.175 476 A CA 2.162 54.197 52.037 -0.003 0.000 0.651 476 A CB -0.717 18.245 19.000 -0.063 0.000 0.815 476 A HN 0.952 nan 8.150 nan 0.000 0.459 477 W N -0.116 121.272 121.300 0.146 0.000 2.674 477 W HA 0.175 4.834 4.660 -0.001 0.000 0.298 477 W C 1.399 177.928 176.519 0.015 0.000 1.115 477 W CA 1.408 58.834 57.345 0.135 0.000 1.532 477 W CB 0.090 29.694 29.460 0.241 0.000 1.142 477 W HN 0.095 nan 8.180 nan 0.000 0.528 478 K N 0.465 120.784 120.400 -0.135 0.000 2.399 478 K HA 0.385 4.704 4.320 -0.002 0.000 0.204 478 K C 0.488 176.996 176.600 -0.154 0.000 1.023 478 K CA 0.667 56.697 56.287 -0.428 0.000 1.127 478 K CB 0.504 32.529 32.500 -0.791 0.000 0.856 478 K HN 0.212 nan 8.250 nan 0.000 0.514 479 G N 1.776 110.553 108.800 -0.038 0.000 2.814 479 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.677 479 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.677 479 G C -0.420 174.497 174.900 0.029 0.000 1.429 479 G CA -0.334 44.761 45.100 -0.008 0.000 0.868 479 G HN 0.161 nan 8.290 nan 0.000 0.553 480 S N 0.020 115.731 115.700 0.018 0.000 2.592 480 S HA 0.615 5.084 4.470 -0.002 0.000 0.271 480 S C 1.701 176.319 174.600 0.031 0.000 1.326 480 S CA 1.695 59.910 58.200 0.025 0.000 1.024 480 S CB 0.758 63.962 63.200 0.006 0.000 0.921 480 S HN 2.720 nan 8.310 nan 0.000 0.527 481 G N 2.592 111.409 108.800 0.028 0.000 2.399 481 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.216 481 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.216 481 G C 0.009 174.908 174.900 -0.001 0.000 1.096 481 G CA 0.116 45.214 45.100 -0.005 0.000 0.650 481 G HN 0.839 nan 8.290 nan 0.000 0.512 482 Y N 2.636 122.908 120.300 -0.048 0.000 2.402 482 Y HA 0.552 5.101 4.550 -0.003 0.000 0.333 482 Y C 0.616 176.521 175.900 0.008 0.000 1.076 482 Y CA 0.499 58.576 58.100 -0.039 0.000 1.299 482 Y CB 1.191 39.613 38.460 -0.063 0.000 1.197 482 Y HN 0.237 nan 8.280 nan 0.000 0.517 483 S N 7.207 122.791 115.700 -0.194 0.000 2.422 483 S HA 0.444 4.913 4.470 -0.002 0.000 0.308 483 S C -0.561 174.116 174.600 0.128 0.000 1.097 483 S CA -0.855 57.361 58.200 0.026 0.000 1.099 483 S CB -0.099 63.138 63.200 0.062 0.000 0.976 483 S HN 0.716 nan 8.310 nan 0.000 0.471 484 L N 4.774 126.125 121.223 0.214 0.000 2.482 484 L HA 0.228 4.567 4.340 -0.002 0.000 0.273 484 L C 1.860 178.630 176.870 -0.165 0.000 1.228 484 L CA -0.111 54.824 54.840 0.157 0.000 0.827 484 L CB 0.345 42.483 42.059 0.133 0.000 1.099 484 L HN 0.716 nan 8.230 nan 0.000 0.494 485 K N 0.895 120.972 120.400 -0.538 0.000 2.166 485 K HA 0.201 4.520 4.320 -0.002 0.000 0.201 485 K C 0.175 176.542 176.600 -0.388 0.000 1.052 485 K CA 0.861 56.507 56.287 -1.068 0.000 0.969 485 K CB 0.409 31.904 32.500 -1.676 0.000 0.761 485 K HN 0.731 nan 8.250 nan 0.000 0.459 486 A N 0.375 123.052 122.820 -0.239 0.000 2.604 486 A HA 0.491 4.810 4.320 -0.002 0.000 0.295 486 A C -1.001 176.509 177.584 -0.124 0.000 1.067 486 A CA -0.591 51.374 52.037 -0.119 0.000 0.683 486 A CB 1.547 20.456 19.000 -0.152 0.000 1.281 486 A HN 0.238 nan 8.150 nan 0.000 0.407 487 T N -1.760 112.733 114.554 -0.101 0.000 2.868 487 T HA 0.829 5.177 4.350 -0.002 0.000 0.306 487 T C -0.696 173.941 174.700 -0.105 0.000 1.224 487 T CA -0.100 61.930 62.100 -0.116 0.000 1.012 487 T CB 1.808 70.632 68.868 -0.073 0.000 1.221 487 T HN 2.085 nan 8.240 nan 0.000 0.499 488 T N 1.630 116.117 114.554 -0.112 0.000 3.172 488 T HA 0.566 4.915 4.350 -0.002 0.000 0.320 488 T C -1.345 173.291 174.700 -0.106 0.000 1.085 488 T CA -0.703 61.336 62.100 -0.100 0.000 1.052 488 T CB 0.948 69.758 68.868 -0.097 0.000 1.107 488 T HN 0.778 nan 8.240 nan 0.000 0.458 489 M N 6.010 125.548 119.600 -0.103 0.000 2.167 489 M HA 0.621 5.099 4.480 -0.002 0.000 0.333 489 M C -0.291 175.928 176.300 -0.134 0.000 1.030 489 M CA -0.655 54.573 55.300 -0.119 0.000 0.963 489 M CB 1.780 34.335 32.600 -0.075 0.000 1.589 489 M HN 0.711 nan 8.290 nan 0.000 0.431 490 M N 3.985 123.518 119.600 -0.110 0.000 2.593 490 M HA 0.836 5.315 4.480 -0.002 0.000 0.290 490 M C -1.178 175.228 176.300 0.177 0.000 1.244 490 M CA -1.013 54.303 55.300 0.027 0.000 0.857 490 M CB 2.476 35.099 32.600 0.039 0.000 1.738 490 M HN 0.734 nan 8.290 nan 0.000 0.461 491 I N -1.040 119.704 120.570 0.290 0.000 3.042 491 I HA 0.896 5.065 4.170 -0.002 0.000 0.310 491 I C -1.170 175.149 176.117 0.338 0.000 1.117 491 I CA -0.799 60.700 61.300 0.330 0.000 1.003 491 I CB 2.525 40.616 38.000 0.151 0.000 1.228 491 I HN 1.016 nan 8.210 nan 0.000 0.443 492 R N 3.606 124.279 120.500 0.289 0.000 2.664 492 R HA 0.485 4.824 4.340 -0.002 0.000 0.260 492 R C -3.267 172.996 176.300 -0.062 0.000 1.062 492 R CA -1.028 55.055 56.100 -0.029 0.000 0.902 492 R CB 2.860 32.670 30.300 -0.816 0.000 1.258 492 R HN 0.519 nan 8.270 nan 0.000 0.465 493 P HA 0.199 nan 4.420 nan 0.000 0.307 493 P C -0.737 176.384 177.300 -0.299 0.000 1.306 493 P CA -0.366 62.417 63.100 -0.527 0.000 0.742 493 P CB 0.582 31.842 31.700 -0.733 0.000 1.349 494 A N 0.680 123.356 122.820 -0.240 0.000 3.004 494 A HA 0.274 4.592 4.320 -0.002 0.000 0.286 494 A C 0.314 177.793 177.584 -0.174 0.000 1.632 494 A CA -0.245 51.691 52.037 -0.167 0.000 1.339 494 A CB -1.565 17.362 19.000 -0.122 0.000 1.136 494 A HN 0.520 nan 8.150 nan 0.000 0.577 495 D N 0.000 120.278 120.400 -0.204 0.000 6.856 495 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 495 D CA 0.000 53.895 54.000 -0.175 0.000 0.868 495 D CB 0.000 40.676 40.800 -0.206 0.000 0.688 495 D HN 0.000 nan 8.370 nan 0.000 0.683