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 1fqj_1_E DATA FIRST_RESID 277 DATA SEQUENCE FWDLNAKLVD IPTKMRVERW AFNFSELIRD PKGRQSFQHF LRKEFSGENL DATA SEQUENCE GFWEACEDLK YGDQSKVKEK AEEIYKLFLA PGARRWINID GKTMDITVKG DATA SEQUENCE LKHPHRYVLD AAQTHIYMLM KKDSYARYLK SPIYKEMLAK A 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 277 F HA 0.000 nan 4.527 nan 0.000 0.279 277 F C 0.000 175.636 175.800 -0.274 0.000 0.967 277 F CA 0.000 57.940 58.000 -0.100 0.000 1.383 277 F CB 0.000 39.029 39.000 0.048 0.000 1.145 278 W N 3.604 125.060 121.300 0.259 0.000 2.587 278 W HA 0.404 5.064 4.660 -0.000 0.000 0.324 278 W C -0.738 175.834 176.519 0.088 0.000 1.008 278 W CA -0.787 56.651 57.345 0.155 0.000 1.265 278 W CB 0.729 30.265 29.460 0.126 0.000 1.328 278 W HN -0.190 nan 8.180 nan 0.000 0.432 279 D N 2.810 123.354 120.400 0.241 0.000 2.400 279 D HA 0.103 4.743 4.640 -0.000 0.000 0.238 279 D C 0.106 176.504 176.300 0.163 0.000 1.157 279 D CA 0.298 54.392 54.000 0.156 0.000 0.889 279 D CB 1.298 42.157 40.800 0.098 0.000 1.199 279 D HN 0.223 nan 8.370 nan 0.000 0.436 280 L N 2.015 123.305 121.223 0.113 0.000 2.350 280 L HA 0.085 4.425 4.340 -0.000 0.000 0.275 280 L C 1.070 177.984 176.870 0.074 0.000 1.099 280 L CA -0.674 54.219 54.840 0.089 0.000 0.808 280 L CB 0.549 42.648 42.059 0.067 0.000 1.149 280 L HN 0.279 nan 8.230 nan 0.000 0.442 281 N N 1.840 120.578 118.700 0.063 0.000 2.414 281 N HA -0.026 4.714 4.740 -0.000 0.000 0.268 281 N C 0.413 175.951 175.510 0.046 0.000 1.286 281 N CA 0.378 53.460 53.050 0.053 0.000 0.896 281 N CB 1.525 40.037 38.487 0.041 0.000 1.093 281 N HN 0.754 nan 8.380 nan 0.000 0.480 282 A N 4.709 127.557 122.820 0.045 0.000 2.081 282 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 282 A C 1.561 179.168 177.584 0.038 0.000 1.158 282 A CA 0.582 52.644 52.037 0.041 0.000 0.724 282 A CB 0.074 19.098 19.000 0.040 0.000 0.826 282 A HN 0.731 nan 8.150 nan 0.000 0.463 283 K N 0.112 120.534 120.400 0.036 0.000 2.522 283 K HA 0.228 4.548 4.320 -0.000 0.000 0.194 283 K C -0.436 176.182 176.600 0.031 0.000 1.026 283 K CA -0.048 56.258 56.287 0.033 0.000 1.119 283 K CB -0.154 32.365 32.500 0.031 0.000 0.856 283 K HN 0.401 nan 8.250 nan 0.000 0.513 284 L N 2.014 123.256 121.223 0.032 0.000 2.331 284 L HA 0.107 4.447 4.340 -0.000 0.000 0.278 284 L C 0.209 177.099 176.870 0.032 0.000 1.106 284 L CA -0.614 54.243 54.840 0.029 0.000 0.824 284 L CB 0.996 43.071 42.059 0.027 0.000 1.142 284 L HN -0.152 nan 8.230 nan 0.000 0.443 285 V N 2.115 122.046 119.914 0.030 0.000 2.655 285 V HA -0.062 4.058 4.120 -0.000 0.000 0.300 285 V C 0.224 176.341 176.094 0.039 0.000 1.044 285 V CA -0.056 62.265 62.300 0.034 0.000 1.095 285 V CB 1.056 32.896 31.823 0.030 0.000 0.952 285 V HN 0.654 nan 8.190 nan 0.000 0.485 286 D N 4.732 125.163 120.400 0.051 0.000 2.380 286 D HA 0.330 4.970 4.640 -0.000 0.000 0.230 286 D C -0.330 176.011 176.300 0.067 0.000 1.154 286 D CA -0.194 53.842 54.000 0.061 0.000 0.859 286 D CB 0.366 41.213 40.800 0.077 0.000 1.045 286 D HN 0.432 nan 8.370 nan 0.000 0.495 287 I N 5.493 126.091 120.570 0.047 0.000 2.330 287 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 287 I C -1.832 174.299 176.117 0.023 0.000 1.025 287 I CA -1.952 59.370 61.300 0.037 0.000 1.197 287 I CB 1.135 39.145 38.000 0.017 0.000 1.358 287 I HN 0.191 nan 8.210 nan 0.000 0.467 288 P HA 0.075 nan 4.420 nan 0.000 0.268 288 P C 0.122 177.370 177.300 -0.086 0.000 1.205 288 P CA -0.165 62.920 63.100 -0.026 0.000 0.771 288 P CB 0.402 32.065 31.700 -0.061 0.000 0.858 289 T N -1.052 113.444 114.554 -0.097 0.000 2.828 289 T HA 0.175 4.525 4.350 -0.000 0.000 0.290 289 T C 1.184 175.787 174.700 -0.160 0.000 1.019 289 T CA -0.619 61.420 62.100 -0.102 0.000 1.031 289 T CB 1.005 69.827 68.868 -0.078 0.000 1.001 289 T HN 0.334 nan 8.240 nan 0.000 0.531 290 K N 0.142 120.460 120.400 -0.137 0.000 2.026 290 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 290 K C 2.282 178.780 176.600 -0.169 0.000 1.048 290 K CA 1.478 57.670 56.287 -0.158 0.000 0.929 290 K CB -0.309 32.123 32.500 -0.114 0.000 0.713 290 K HN 0.777 nan 8.250 nan 0.000 0.439 291 M N 0.634 120.156 119.600 -0.129 0.000 2.202 291 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 291 M C 2.186 178.392 176.300 -0.157 0.000 1.063 291 M CA 1.577 56.808 55.300 -0.115 0.000 1.097 291 M CB -0.096 32.453 32.600 -0.085 0.000 1.382 291 M HN 0.097 nan 8.290 nan 0.000 0.413 292 R N -0.406 119.970 120.500 -0.206 0.000 2.073 292 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 292 R C 1.782 177.687 176.300 -0.659 0.000 1.120 292 R CA 1.603 57.537 56.100 -0.276 0.000 0.967 292 R CB -0.235 29.947 30.300 -0.196 0.000 0.862 292 R HN 0.356 nan 8.270 nan 0.000 0.436 293 V N 1.494 120.954 119.914 -0.757 0.000 2.515 293 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 293 V C 1.850 177.709 176.094 -0.393 0.000 1.058 293 V CA 1.847 63.510 62.300 -1.062 0.000 1.064 293 V CB -0.349 31.062 31.823 -0.686 0.000 0.675 293 V HN 0.414 nan 8.190 nan 0.000 0.461 294 E N -0.309 119.770 120.200 -0.203 0.000 2.107 294 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 294 E C 2.391 179.052 176.600 0.102 0.000 0.982 294 E CA 0.542 56.951 56.400 0.016 0.000 0.809 294 E CB -0.119 29.569 29.700 -0.019 0.000 0.756 294 E HN 0.380 nan 8.360 nan 0.000 0.459 295 R N 0.296 120.810 120.500 0.023 0.000 2.189 295 R HA -0.110 4.230 4.340 -0.000 0.000 0.223 295 R C 1.646 178.163 176.300 0.361 0.000 1.092 295 R CA 0.663 56.846 56.100 0.138 0.000 0.989 295 R CB -0.380 29.952 30.300 0.052 0.000 0.876 295 R HN 0.354 nan 8.270 nan 0.000 0.457 296 W N 0.585 121.992 121.300 0.179 0.000 2.421 296 W HA 0.005 4.665 4.660 -0.000 0.000 0.270 296 W C 1.888 178.521 176.519 0.190 0.000 1.233 296 W CA 0.583 58.025 57.345 0.162 0.000 1.226 296 W CB -0.694 28.892 29.460 0.211 0.000 1.121 296 W HN 0.095 nan 8.180 nan 0.000 0.579 297 A N -1.578 121.476 122.820 0.389 0.000 2.275 297 A HA 0.048 4.368 4.320 -0.000 0.000 0.212 297 A C 1.546 179.313 177.584 0.305 0.000 1.201 297 A CA 0.019 52.194 52.037 0.230 0.000 0.843 297 A CB -0.948 18.125 19.000 0.122 0.000 0.873 297 A HN 0.133 nan 8.150 nan 0.000 0.492 298 F N 1.595 121.661 119.950 0.193 0.000 2.234 298 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 298 F C 0.449 176.346 175.800 0.161 0.000 1.087 298 F CA 1.402 59.487 58.000 0.142 0.000 1.340 298 F CB 0.044 39.109 39.000 0.108 0.000 1.031 298 F HN 0.561 nan 8.300 nan 0.000 0.500 299 N N -3.929 114.912 118.700 0.235 0.000 4.455 299 N HA -0.011 4.729 4.740 -0.000 0.000 0.204 299 N C -0.135 175.257 175.510 -0.197 0.000 1.182 299 N CA -0.440 52.645 53.050 0.057 0.000 0.916 299 N CB -0.640 37.810 38.487 -0.062 0.000 1.543 299 N HN -0.150 nan 8.380 nan 0.000 0.536 300 F N 1.238 120.614 119.950 -0.956 0.000 2.147 300 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 300 F C 2.417 177.857 175.800 -0.600 0.000 1.084 300 F CA 2.403 59.625 58.000 -1.297 0.000 1.268 300 F CB -0.470 37.800 39.000 -1.217 0.000 1.009 300 F HN 0.707 nan 8.300 nan 0.000 0.486 301 S N -0.333 115.203 115.700 -0.273 0.000 2.383 301 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 301 S C 2.044 176.513 174.600 -0.219 0.000 1.030 301 S CA 1.545 59.638 58.200 -0.177 0.000 1.002 301 S CB -0.370 62.843 63.200 0.022 0.000 0.829 301 S HN 0.466 nan 8.310 nan 0.000 0.467 302 E N 0.715 120.847 120.200 -0.114 0.000 2.106 302 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 302 E C 2.035 178.548 176.600 -0.145 0.000 0.984 302 E CA 0.716 57.114 56.400 -0.003 0.000 0.806 302 E CB -0.570 29.249 29.700 0.198 0.000 0.750 302 E HN 0.512 nan 8.360 nan 0.000 0.458 303 L N 0.902 121.902 121.223 -0.372 0.000 2.007 303 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 303 L C 2.275 178.634 176.870 -0.851 0.000 1.073 303 L CA 1.333 55.742 54.840 -0.718 0.000 0.744 303 L CB -0.481 41.175 42.059 -0.672 0.000 0.898 303 L HN 0.050 nan 8.230 nan 0.000 0.435 304 I N -0.619 119.332 120.570 -1.033 0.000 2.614 304 I HA -0.190 3.980 4.170 -0.000 0.000 0.258 304 I C 1.477 177.229 176.117 -0.608 0.000 1.189 304 I CA 0.809 61.509 61.300 -0.999 0.000 1.462 304 I CB -0.138 36.960 38.000 -1.503 0.000 1.092 304 I HN 0.309 nan 8.210 nan 0.000 0.442 305 R N 0.453 120.720 120.500 -0.389 0.000 2.480 305 R HA 0.116 4.456 4.340 -0.000 0.000 0.277 305 R C -0.329 175.923 176.300 -0.080 0.000 1.008 305 R CA -0.002 56.023 56.100 -0.126 0.000 1.090 305 R CB -0.186 30.087 30.300 -0.045 0.000 1.234 305 R HN 0.212 nan 8.270 nan 0.000 0.549 306 D N 0.366 120.665 120.400 -0.168 0.000 2.492 306 D HA 0.186 4.826 4.640 -0.000 0.000 0.248 306 D C -2.099 174.143 176.300 -0.098 0.000 1.101 306 D CA -2.329 51.628 54.000 -0.071 0.000 0.840 306 D CB 2.503 43.289 40.800 -0.023 0.000 1.209 306 D HN -0.239 nan 8.370 nan 0.000 0.524 307 P HA -0.165 nan 4.420 nan 0.000 0.216 307 P C 1.128 178.436 177.300 0.014 0.000 1.154 307 P CA 1.280 64.395 63.100 0.024 0.000 0.865 307 P CB 0.446 32.183 31.700 0.061 0.000 0.789 308 K N -1.141 119.303 120.400 0.074 0.000 2.167 308 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 308 K C 2.275 178.796 176.600 -0.132 0.000 1.052 308 K CA 1.296 57.663 56.287 0.134 0.000 0.956 308 K CB -1.221 31.507 32.500 0.379 0.000 0.735 308 K HN 0.174 nan 8.250 nan 0.000 0.451 309 G N 1.671 110.110 108.800 -0.603 0.000 2.421 309 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 309 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 309 G C 1.686 176.188 174.900 -0.664 0.000 1.171 309 G CA 0.375 44.597 45.100 -1.464 0.000 0.775 309 G HN 0.238 nan 8.290 nan 0.000 0.543 310 R N -0.068 120.195 120.500 -0.395 0.000 2.083 310 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 310 R C 2.696 178.977 176.300 -0.032 0.000 1.137 310 R CA 1.572 57.570 56.100 -0.170 0.000 0.951 310 R CB -0.492 29.751 30.300 -0.094 0.000 0.851 310 R HN 0.526 nan 8.270 nan 0.000 0.434 311 Q N 0.256 120.044 119.800 -0.019 0.000 2.096 311 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 311 Q C 2.113 178.177 176.000 0.107 0.000 0.982 311 Q CA 2.094 57.928 55.803 0.053 0.000 0.850 311 Q CB -0.087 28.689 28.738 0.063 0.000 0.901 311 Q HN 0.196 nan 8.270 nan 0.000 0.422 312 S N -0.687 115.081 115.700 0.113 0.000 2.371 312 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 312 S C 1.605 176.399 174.600 0.324 0.000 1.029 312 S CA 0.864 59.233 58.200 0.281 0.000 0.978 312 S CB -0.473 62.975 63.200 0.414 0.000 0.833 312 S HN 0.555 nan 8.310 nan 0.000 0.466 313 F N 3.096 122.939 119.950 -0.179 0.000 2.134 313 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 313 F C 2.472 178.286 175.800 0.023 0.000 1.097 313 F CA 2.088 59.881 58.000 -0.345 0.000 1.264 313 F CB -1.064 37.613 39.000 -0.538 0.000 1.001 313 F HN 0.503 nan 8.300 nan 0.000 0.479 314 Q N -1.487 118.320 119.800 0.011 0.000 2.226 314 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 314 Q C 1.976 177.997 176.000 0.034 0.000 0.975 314 Q CA 1.977 57.752 55.803 -0.046 0.000 0.866 314 Q CB -1.006 27.753 28.738 0.034 0.000 0.915 314 Q HN 0.562 nan 8.270 nan 0.000 0.440 315 H N -0.125 118.975 119.070 0.051 0.000 2.421 315 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 315 H C 1.350 176.733 175.328 0.093 0.000 1.087 315 H CA 1.689 57.785 56.048 0.079 0.000 1.330 315 H CB -0.280 29.572 29.762 0.150 0.000 1.388 315 H HN 0.433 nan 8.280 nan 0.000 0.526 316 F N -0.190 119.726 119.950 -0.057 0.000 2.098 316 F HA -0.056 4.471 4.527 -0.000 0.000 0.294 316 F C 1.865 177.522 175.800 -0.239 0.000 1.107 316 F CA 0.724 58.665 58.000 -0.099 0.000 1.234 316 F CB -0.612 38.486 39.000 0.163 0.000 1.002 316 F HN 0.151 nan 8.300 nan 0.000 0.472 317 L N 0.923 121.944 121.223 -0.338 0.000 2.013 317 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 317 L C 2.558 179.195 176.870 -0.388 0.000 1.073 317 L CA 1.750 56.323 54.840 -0.445 0.000 0.753 317 L CB -1.127 40.683 42.059 -0.414 0.000 0.890 317 L HN 0.087 nan 8.230 nan 0.000 0.432 318 R N -0.631 119.684 120.500 -0.309 0.000 2.105 318 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 318 R C 2.126 178.072 176.300 -0.590 0.000 1.135 318 R CA 1.189 57.087 56.100 -0.338 0.000 0.967 318 R CB -0.241 29.942 30.300 -0.195 0.000 0.861 318 R HN 0.352 nan 8.270 nan 0.000 0.442 319 K N 0.308 120.376 120.400 -0.554 0.000 2.362 319 K HA -0.105 4.215 4.320 -0.000 0.000 0.200 319 K C 0.986 177.184 176.600 -0.669 0.000 1.046 319 K CA 0.878 56.804 56.287 -0.602 0.000 0.952 319 K CB 0.201 32.441 32.500 -0.433 0.000 0.753 319 K HN 0.277 nan 8.250 nan 0.000 0.466 320 E N -0.194 119.644 120.200 -0.605 0.000 2.501 320 E HA 0.060 4.410 4.350 -0.000 0.000 0.200 320 E C -0.806 175.726 176.600 -0.113 0.000 1.016 320 E CA -0.259 55.936 56.400 -0.343 0.000 0.921 320 E CB 0.193 29.649 29.700 -0.406 0.000 1.034 320 E HN 0.139 nan 8.360 nan 0.000 0.468 321 F N 1.057 120.921 119.950 -0.144 0.000 3.027 321 F HA -0.251 4.276 4.527 -0.000 0.000 0.276 321 F C 0.716 176.470 175.800 -0.077 0.000 0.967 321 F CA 0.895 58.842 58.000 -0.088 0.000 0.929 321 F CB -2.295 36.665 39.000 -0.066 0.000 0.873 321 F HN 0.049 nan 8.300 nan 0.000 0.787 322 S N -2.157 113.525 115.700 -0.030 0.000 3.021 322 S HA 0.452 4.922 4.470 -0.000 0.000 0.252 322 S C 1.448 176.036 174.600 -0.020 0.000 0.996 322 S CA -0.028 58.166 58.200 -0.010 0.000 1.084 322 S CB 0.630 63.802 63.200 -0.046 0.000 1.021 322 S HN 0.528 nan 8.310 nan 0.000 0.566 323 G N 3.025 111.812 108.800 -0.021 0.000 2.471 323 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 323 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 323 G C 1.460 176.433 174.900 0.123 0.000 1.125 323 G CA 0.942 46.046 45.100 0.005 0.000 0.775 323 G HN 0.702 nan 8.290 nan 0.000 0.548 324 E N 1.583 121.888 120.200 0.175 0.000 2.204 324 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 324 E C 1.643 178.442 176.600 0.331 0.000 0.990 324 E CA 0.990 57.586 56.400 0.328 0.000 0.821 324 E CB -0.557 29.332 29.700 0.315 0.000 0.750 324 E HN 0.312 nan 8.360 nan 0.000 0.477 325 N N 0.875 119.706 118.700 0.218 0.000 2.142 325 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 325 N C 1.925 177.608 175.510 0.288 0.000 1.023 325 N CA 1.007 54.199 53.050 0.237 0.000 0.852 325 N CB -0.370 38.219 38.487 0.171 0.000 0.998 325 N HN 0.199 nan 8.380 nan 0.000 0.424 326 L N 0.959 122.316 121.223 0.224 0.000 2.179 326 L HA 0.146 4.486 4.340 -0.000 0.000 0.208 326 L C 2.028 179.056 176.870 0.263 0.000 1.096 326 L CA 1.200 56.185 54.840 0.241 0.000 0.779 326 L CB -0.933 41.218 42.059 0.154 0.000 0.922 326 L HN 0.099 nan 8.230 nan 0.000 0.443 327 G N -1.215 107.740 108.800 0.257 0.000 2.408 327 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 327 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 327 G C 1.538 176.467 174.900 0.049 0.000 1.150 327 G CA 0.762 46.034 45.100 0.287 0.000 0.776 327 G HN 0.438 nan 8.290 nan 0.000 0.542 328 F N -0.130 119.591 119.950 -0.382 0.000 2.186 328 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 328 F C 2.197 177.823 175.800 -0.289 0.000 1.090 328 F CA 0.938 58.386 58.000 -0.921 0.000 1.307 328 F CB -0.250 38.319 39.000 -0.718 0.000 1.019 328 F HN 0.255 nan 8.300 nan 0.000 0.489 329 W N 1.791 122.956 121.300 -0.226 0.000 2.379 329 W HA -0.135 4.525 4.660 -0.000 0.000 0.307 329 W C 2.256 178.640 176.519 -0.226 0.000 1.200 329 W CA 2.255 59.474 57.345 -0.209 0.000 1.297 329 W CB -0.344 29.139 29.460 0.037 0.000 1.140 329 W HN 0.052 nan 8.180 nan 0.000 0.507 330 E N -0.122 120.166 120.200 0.147 0.000 2.110 330 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 330 E C 2.277 178.765 176.600 -0.187 0.000 0.988 330 E CA 1.190 57.610 56.400 0.033 0.000 0.804 330 E CB -0.503 29.302 29.700 0.174 0.000 0.745 330 E HN 0.342 nan 8.360 nan 0.000 0.458 331 A N 0.951 123.628 122.820 -0.238 0.000 1.877 331 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 331 A C 2.470 179.819 177.584 -0.392 0.000 1.186 331 A CA 1.238 53.130 52.037 -0.241 0.000 0.620 331 A CB -0.879 17.995 19.000 -0.210 0.000 0.822 331 A HN 0.354 nan 8.150 nan 0.000 0.443 332 C N -1.085 117.824 119.300 -0.652 0.000 2.413 332 C HA -0.079 4.381 4.460 -0.000 0.000 0.276 332 C C 2.692 177.323 174.990 -0.598 0.000 1.248 332 C CA 1.404 60.022 59.018 -0.667 0.000 1.742 332 C CB -1.144 26.085 27.740 -0.852 0.000 2.017 332 C HN 0.762 nan 8.230 nan 0.000 0.481 333 E N 1.132 120.926 120.200 -0.676 0.000 2.110 333 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 333 E C 1.574 177.991 176.600 -0.305 0.000 0.988 333 E CA 1.728 57.798 56.400 -0.550 0.000 0.804 333 E CB -0.307 29.014 29.700 -0.632 0.000 0.745 333 E HN 0.667 nan 8.360 nan 0.000 0.458 334 D N -0.944 119.312 120.400 -0.240 0.000 2.097 334 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 334 D C 1.933 178.125 176.300 -0.179 0.000 0.984 334 D CA 1.102 55.022 54.000 -0.133 0.000 0.826 334 D CB -0.176 40.572 40.800 -0.087 0.000 0.973 334 D HN 0.229 nan 8.370 nan 0.000 0.460 335 L N 0.904 121.984 121.223 -0.240 0.000 2.043 335 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 335 L C 1.989 178.662 176.870 -0.328 0.000 1.075 335 L CA 2.096 56.790 54.840 -0.244 0.000 0.752 335 L CB -0.545 41.361 42.059 -0.255 0.000 0.891 335 L HN 0.171 nan 8.230 nan 0.000 0.432 336 K N -3.150 116.946 120.400 -0.505 0.000 2.361 336 K HA -0.049 4.271 4.320 -0.000 0.000 0.196 336 K C 0.988 177.190 176.600 -0.664 0.000 1.039 336 K CA 0.862 56.730 56.287 -0.700 0.000 1.001 336 K CB -0.229 31.685 32.500 -0.977 0.000 0.795 336 K HN 0.306 nan 8.250 nan 0.000 0.495 337 Y N 1.320 121.506 120.300 -0.189 0.000 2.445 337 Y HA 0.350 4.900 4.550 -0.000 0.000 0.247 337 Y C 1.514 177.354 175.900 -0.099 0.000 1.129 337 Y CA -0.621 57.400 58.100 -0.131 0.000 1.251 337 Y CB 0.418 38.809 38.460 -0.116 0.000 1.176 337 Y HN 0.136 nan 8.280 nan 0.000 0.522 338 G N -0.589 108.207 108.800 -0.006 0.000 2.582 338 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.232 338 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.232 338 G C -0.691 174.195 174.900 -0.022 0.000 1.458 338 G CA -0.399 44.695 45.100 -0.010 0.000 1.062 338 G HN 0.033 nan 8.290 nan 0.000 0.566 339 D N 0.293 120.680 120.400 -0.023 0.000 2.349 339 D HA 0.038 4.678 4.640 -0.000 0.000 0.266 339 D C 1.291 177.570 176.300 -0.035 0.000 1.293 339 D CA -0.160 53.827 54.000 -0.021 0.000 0.926 339 D CB 0.884 41.675 40.800 -0.015 0.000 1.090 339 D HN 0.115 nan 8.370 nan 0.000 0.502 340 Q N 1.746 121.524 119.800 -0.035 0.000 2.439 340 Q HA -0.111 4.228 4.340 -0.000 0.000 0.211 340 Q C 1.789 177.771 176.000 -0.030 0.000 0.978 340 Q CA 0.577 56.353 55.803 -0.044 0.000 0.897 340 Q CB -0.190 28.526 28.738 -0.037 0.000 0.956 340 Q HN 0.581 nan 8.270 nan 0.000 0.483 341 S N -0.757 114.931 115.700 -0.021 0.000 2.527 341 S HA 0.041 4.511 4.470 -0.000 0.000 0.222 341 S C 1.238 175.829 174.600 -0.015 0.000 0.985 341 S CA 0.237 58.428 58.200 -0.014 0.000 0.921 341 S CB 0.149 63.343 63.200 -0.010 0.000 0.772 341 S HN 0.235 nan 8.310 nan 0.000 0.529 342 K N 0.732 121.119 120.400 -0.022 0.000 2.414 342 K HA 0.357 4.677 4.320 -0.000 0.000 0.204 342 K C 1.013 177.595 176.600 -0.029 0.000 1.026 342 K CA -0.001 56.274 56.287 -0.020 0.000 1.108 342 K CB 0.568 33.058 32.500 -0.017 0.000 0.855 342 K HN 0.117 nan 8.250 nan 0.000 0.517 343 V N 2.122 122.012 119.914 -0.040 0.000 2.282 343 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 343 V C 2.439 178.509 176.094 -0.039 0.000 1.057 343 V CA 1.990 64.255 62.300 -0.058 0.000 1.032 343 V CB -0.370 31.415 31.823 -0.063 0.000 0.645 343 V HN 0.405 nan 8.190 nan 0.000 0.447 344 K N 0.002 120.389 120.400 -0.021 0.000 2.032 344 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 344 K C 2.123 178.718 176.600 -0.009 0.000 1.048 344 K CA 2.148 58.427 56.287 -0.013 0.000 0.927 344 K CB -0.198 32.297 32.500 -0.008 0.000 0.712 344 K HN 0.619 nan 8.250 nan 0.000 0.441 345 E N 0.486 120.682 120.200 -0.006 0.000 2.051 345 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 345 E C 2.128 178.736 176.600 0.013 0.000 0.991 345 E CA 1.411 57.812 56.400 0.003 0.000 0.799 345 E CB 0.021 29.721 29.700 0.001 0.000 0.748 345 E HN 0.309 nan 8.360 nan 0.000 0.449 346 K N 0.571 120.972 120.400 0.002 0.000 2.057 346 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 346 K C 2.260 178.879 176.600 0.031 0.000 1.049 346 K CA 1.087 57.380 56.287 0.009 0.000 0.931 346 K CB -0.177 32.308 32.500 -0.026 0.000 0.714 346 K HN 0.055 nan 8.250 nan 0.000 0.440 347 A N 1.873 124.699 122.820 0.010 0.000 1.902 347 A HA -0.201 4.118 4.320 -0.000 0.000 0.217 347 A C 1.966 179.608 177.584 0.096 0.000 1.181 347 A CA 1.510 53.567 52.037 0.034 0.000 0.623 347 A CB -0.312 18.681 19.000 -0.011 0.000 0.818 347 A HN 0.204 nan 8.150 nan 0.000 0.443 348 E N -0.400 119.840 120.200 0.067 0.000 2.077 348 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 348 E C 1.948 178.635 176.600 0.145 0.000 0.989 348 E CA 1.454 57.909 56.400 0.091 0.000 0.800 348 E CB -0.352 29.372 29.700 0.041 0.000 0.746 348 E HN 0.867 nan 8.360 nan 0.000 0.452 349 E N 0.592 120.858 120.200 0.109 0.000 2.106 349 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 349 E C 2.228 178.926 176.600 0.164 0.000 0.984 349 E CA 0.483 56.946 56.400 0.105 0.000 0.806 349 E CB -0.013 29.732 29.700 0.075 0.000 0.750 349 E HN 0.175 nan 8.360 nan 0.000 0.458 350 I N 0.400 121.107 120.570 0.228 0.000 2.286 350 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 350 I C 2.277 178.636 176.117 0.403 0.000 1.115 350 I CA 1.020 62.557 61.300 0.395 0.000 1.392 350 I CB -0.333 37.850 38.000 0.305 0.000 1.065 350 I HN 0.265 nan 8.210 nan 0.000 0.418 351 Y N 2.158 122.570 120.300 0.187 0.000 2.145 351 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 351 Y C 2.438 178.384 175.900 0.076 0.000 1.145 351 Y CA 1.689 59.870 58.100 0.134 0.000 1.148 351 Y CB -0.174 38.327 38.460 0.069 0.000 0.981 351 Y HN -0.036 nan 8.280 nan 0.000 0.507 352 K N -0.584 119.824 120.400 0.013 0.000 2.211 352 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 352 K C 1.846 178.330 176.600 -0.194 0.000 1.050 352 K CA 1.328 57.540 56.287 -0.126 0.000 0.945 352 K CB -0.240 32.264 32.500 0.006 0.000 0.732 352 K HN 0.310 nan 8.250 nan 0.000 0.451 353 L N -0.649 120.486 121.223 -0.147 0.000 2.202 353 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 353 L C 1.269 177.875 176.870 -0.440 0.000 1.083 353 L CA 1.580 56.220 54.840 -0.333 0.000 0.790 353 L CB 0.113 41.898 42.059 -0.457 0.000 0.942 353 L HN -0.003 nan 8.230 nan 0.000 0.452 354 F N -2.880 117.061 119.950 -0.015 0.000 2.711 354 F HA 0.179 4.706 4.527 -0.000 0.000 0.296 354 F C 1.570 177.323 175.800 -0.078 0.000 1.096 354 F CA -0.138 57.863 58.000 0.003 0.000 1.280 354 F CB 0.048 39.112 39.000 0.107 0.000 1.060 354 F HN -0.109 nan 8.300 nan 0.000 0.608 355 L N 0.052 121.254 121.223 -0.034 0.000 2.286 355 L HA 0.375 4.715 4.340 -0.000 0.000 0.203 355 L C 1.385 178.014 176.870 -0.401 0.000 1.068 355 L CA 0.100 54.845 54.840 -0.158 0.000 0.811 355 L CB -1.260 40.737 42.059 -0.104 0.000 0.989 355 L HN -0.063 nan 8.230 nan 0.000 0.467 356 A N 0.718 123.023 122.820 -0.859 0.000 2.483 356 A HA 0.331 4.651 4.320 -0.000 0.000 0.238 356 A C -2.091 174.983 177.584 -0.849 0.000 1.070 356 A CA -0.724 50.849 52.037 -0.774 0.000 0.770 356 A CB -0.839 17.731 19.000 -0.717 0.000 1.008 356 A HN 0.055 nan 8.150 nan 0.000 0.497 357 P HA 0.218 nan 4.420 nan 0.000 0.261 357 P C 0.992 177.568 177.300 -1.206 0.000 1.183 357 P CA 2.039 64.442 63.100 -1.161 0.000 0.761 357 P CB 0.545 31.982 31.700 -0.439 0.000 0.785 358 G N 2.283 110.023 108.800 -1.767 0.000 2.159 358 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.256 358 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.256 358 G C 0.510 175.114 174.900 -0.492 0.000 0.977 358 G CA -0.046 44.613 45.100 -0.735 0.000 0.652 358 G HN 0.837 nan 8.290 nan 0.000 0.531 359 A N -0.130 122.300 122.820 -0.649 0.000 2.555 359 A HA 0.551 4.871 4.320 -0.000 0.000 0.233 359 A C 1.510 179.004 177.584 -0.152 0.000 1.060 359 A CA 1.395 53.219 52.037 -0.354 0.000 0.759 359 A CB 0.036 18.826 19.000 -0.351 0.000 0.995 359 A HN 0.830 nan 8.150 nan 0.000 0.506 360 R N 0.615 121.029 120.500 -0.144 0.000 2.103 360 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 360 R C 0.756 177.034 176.300 -0.036 0.000 1.142 360 R CA 1.955 58.004 56.100 -0.085 0.000 0.960 360 R CB -0.109 30.123 30.300 -0.113 0.000 0.858 360 R HN 0.770 nan 8.270 nan 0.000 0.439 361 R N -0.561 119.883 120.500 -0.093 0.000 2.935 361 R HA 0.040 4.380 4.340 -0.000 0.000 0.354 361 R C -0.986 175.431 176.300 0.196 0.000 1.206 361 R CA -0.659 55.445 56.100 0.006 0.000 1.082 361 R CB 0.139 30.326 30.300 -0.187 0.000 1.431 361 R HN 0.135 nan 8.270 nan 0.000 0.582 362 W N 3.890 125.171 121.300 -0.032 0.000 2.534 362 W HA -0.066 4.594 4.660 -0.000 0.000 0.340 362 W C 0.428 176.951 176.519 0.007 0.000 1.352 362 W CA -0.649 56.679 57.345 -0.028 0.000 1.305 362 W CB -0.122 29.308 29.460 -0.051 0.000 1.299 362 W HN 0.292 nan 8.180 nan 0.000 0.572 363 I N 3.554 124.259 120.570 0.225 0.000 2.677 363 I HA 0.307 4.477 4.170 -0.000 0.000 0.305 363 I C 0.458 176.467 176.117 -0.180 0.000 0.988 363 I CA -0.785 60.508 61.300 -0.012 0.000 1.260 363 I CB 1.143 39.042 38.000 -0.168 0.000 1.410 363 I HN 0.312 nan 8.210 nan 0.000 0.523 364 N N 5.628 124.245 118.700 -0.139 0.000 2.719 364 N HA 0.395 5.135 4.740 -0.000 0.000 0.243 364 N C -0.947 174.529 175.510 -0.056 0.000 1.104 364 N CA -0.383 52.575 53.050 -0.152 0.000 0.981 364 N CB -0.151 38.285 38.487 -0.086 0.000 1.290 364 N HN 0.701 nan 8.380 nan 0.000 0.513 365 I N -1.290 119.182 120.570 -0.163 0.000 2.892 365 I HA 0.608 4.778 4.170 -0.000 0.000 0.306 365 I C -0.250 175.698 176.117 -0.281 0.000 1.078 365 I CA -1.305 59.791 61.300 -0.340 0.000 1.032 365 I CB 1.846 39.639 38.000 -0.343 0.000 1.229 365 I HN 0.147 nan 8.210 nan 0.000 0.435 366 D N 2.449 122.624 120.400 -0.376 0.000 2.358 366 D HA 0.311 4.951 4.640 -0.000 0.000 0.244 366 D C 1.337 177.575 176.300 -0.102 0.000 1.163 366 D CA -0.354 53.547 54.000 -0.165 0.000 0.945 366 D CB 1.155 41.892 40.800 -0.106 0.000 1.152 366 D HN 0.761 nan 8.370 nan 0.000 0.451 367 G N 0.053 108.828 108.800 -0.042 0.000 2.442 367 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 367 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 367 G C 1.252 176.151 174.900 -0.003 0.000 1.141 367 G CA 0.600 45.695 45.100 -0.007 0.000 0.763 367 G HN 0.499 nan 8.290 nan 0.000 0.554 368 K N -0.141 120.254 120.400 -0.009 0.000 2.026 368 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 368 K C 2.769 179.372 176.600 0.004 0.000 1.048 368 K CA 1.718 58.008 56.287 0.005 0.000 0.929 368 K CB -0.423 32.084 32.500 0.011 0.000 0.713 368 K HN 0.204 nan 8.250 nan 0.000 0.439 369 T N 1.280 115.816 114.554 -0.029 0.000 2.777 369 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 369 T C 1.770 176.473 174.700 0.004 0.000 1.040 369 T CA 1.421 63.507 62.100 -0.025 0.000 1.141 369 T CB -0.166 68.632 68.868 -0.118 0.000 0.868 369 T HN 0.138 nan 8.240 nan 0.000 0.444 370 M N 1.943 121.539 119.600 -0.006 0.000 2.117 370 M HA -0.078 4.402 4.480 -0.000 0.000 0.262 370 M C 1.301 177.642 176.300 0.068 0.000 1.065 370 M CA 1.591 56.918 55.300 0.045 0.000 1.114 370 M CB -0.683 31.950 32.600 0.055 0.000 1.361 370 M HN -0.003 nan 8.290 nan 0.000 0.408 371 D N -0.025 120.404 120.400 0.050 0.000 2.097 371 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 371 D C 2.014 178.346 176.300 0.053 0.000 0.989 371 D CA 1.793 55.823 54.000 0.050 0.000 0.827 371 D CB -0.322 40.501 40.800 0.038 0.000 0.966 371 D HN 0.446 nan 8.370 nan 0.000 0.456 372 I N 0.568 121.169 120.570 0.052 0.000 2.208 372 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 372 I C 2.175 178.337 176.117 0.075 0.000 1.097 372 I CA 1.145 62.481 61.300 0.060 0.000 1.363 372 I CB -0.375 37.661 38.000 0.060 0.000 1.051 372 I HN 0.038 nan 8.210 nan 0.000 0.413 373 T N 0.338 114.942 114.554 0.082 0.000 2.708 373 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 373 T C 2.022 176.775 174.700 0.088 0.000 1.037 373 T CA 1.274 63.434 62.100 0.100 0.000 1.146 373 T CB -0.328 68.617 68.868 0.128 0.000 0.865 373 T HN 0.093 nan 8.240 nan 0.000 0.435 374 V N 1.854 121.818 119.914 0.083 0.000 2.343 374 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 374 V C 2.516 178.616 176.094 0.010 0.000 1.051 374 V CA 1.893 64.213 62.300 0.033 0.000 1.036 374 V CB -0.546 31.306 31.823 0.047 0.000 0.654 374 V HN 0.401 nan 8.190 nan 0.000 0.451 375 K N 1.323 121.747 120.400 0.040 0.000 2.032 375 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 375 K C 2.009 178.657 176.600 0.080 0.000 1.048 375 K CA 2.147 58.465 56.287 0.051 0.000 0.927 375 K CB -1.132 31.403 32.500 0.057 0.000 0.712 375 K HN 0.371 nan 8.250 nan 0.000 0.441 376 G N 0.581 109.439 108.800 0.097 0.000 2.422 376 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 376 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 376 G C 1.397 176.372 174.900 0.124 0.000 1.140 376 G CA 0.777 45.969 45.100 0.153 0.000 0.775 376 G HN 0.314 nan 8.290 nan 0.000 0.545 377 L N -0.166 121.081 121.223 0.040 0.000 2.549 377 L HA 0.025 4.365 4.340 -0.000 0.000 0.229 377 L C 2.656 179.490 176.870 -0.061 0.000 1.158 377 L CA 0.517 55.344 54.840 -0.022 0.000 0.842 377 L CB -0.125 41.879 42.059 -0.090 0.000 0.952 377 L HN 0.221 nan 8.230 nan 0.000 0.452 378 K N -0.575 119.798 120.400 -0.045 0.000 2.148 378 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 378 K C 0.017 176.394 176.600 -0.370 0.000 1.050 378 K CA 1.024 57.207 56.287 -0.175 0.000 0.942 378 K CB 0.005 32.449 32.500 -0.092 0.000 0.724 378 K HN 0.375 nan 8.250 nan 0.000 0.446 379 H N -0.383 118.709 119.070 0.037 0.000 2.380 379 H HA 0.258 4.814 4.556 -0.000 0.000 0.231 379 H C -2.659 172.748 175.328 0.131 0.000 1.415 379 H CA -1.996 54.088 56.048 0.059 0.000 1.433 379 H CB 0.601 30.391 29.762 0.046 0.000 1.544 379 H HN -0.045 nan 8.280 nan 0.000 0.503 380 P HA -0.051 nan 4.420 nan 0.000 0.267 380 P C -0.291 177.114 177.300 0.175 0.000 1.195 380 P CA 0.733 63.885 63.100 0.087 0.000 0.773 380 P CB 0.569 32.272 31.700 0.006 0.000 0.837 381 H N -0.285 118.790 119.070 0.009 0.000 3.024 381 H HA 0.271 4.827 4.556 -0.000 0.000 0.324 381 H C 0.611 175.894 175.328 -0.074 0.000 1.347 381 H CA -0.942 55.102 56.048 -0.007 0.000 1.182 381 H CB 0.484 30.272 29.762 0.043 0.000 1.889 381 H HN 0.294 nan 8.280 nan 0.000 0.528 382 R N 0.239 120.675 120.500 -0.106 0.000 2.196 382 R HA -0.229 4.111 4.340 -0.000 0.000 0.259 382 R C 0.146 176.075 176.300 -0.620 0.000 1.154 382 R CA 2.673 58.523 56.100 -0.417 0.000 0.976 382 R CB -0.226 29.749 30.300 -0.542 0.000 0.888 382 R HN 0.595 nan 8.270 nan 0.000 0.453 383 Y N -1.542 118.668 120.300 -0.150 0.000 2.555 383 Y HA 0.132 4.682 4.550 -0.000 0.000 0.259 383 Y C 1.445 177.165 175.900 -0.300 0.000 1.179 383 Y CA -0.266 57.735 58.100 -0.165 0.000 1.230 383 Y CB 0.598 39.075 38.460 0.029 0.000 1.146 383 Y HN -0.098 nan 8.280 nan 0.000 0.526 384 V N 0.626 120.142 119.914 -0.664 0.000 2.688 384 V HA -0.233 3.886 4.120 -0.000 0.000 0.256 384 V C 1.284 177.305 176.094 -0.121 0.000 1.084 384 V CA 1.958 63.962 62.300 -0.493 0.000 1.103 384 V CB -0.205 31.293 31.823 -0.541 0.000 0.688 384 V HN 0.540 nan 8.190 nan 0.000 0.480 385 L N -0.554 120.602 121.223 -0.112 0.000 2.700 385 L HA 0.205 4.545 4.340 -0.000 0.000 0.234 385 L C 1.620 178.499 176.870 0.015 0.000 1.156 385 L CA -0.102 54.732 54.840 -0.011 0.000 0.946 385 L CB -0.146 41.870 42.059 -0.071 0.000 1.216 385 L HN 0.220 nan 8.230 nan 0.000 0.493 386 D N 1.412 121.826 120.400 0.022 0.000 2.123 386 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 386 D C 2.226 178.584 176.300 0.096 0.000 0.992 386 D CA 1.584 55.614 54.000 0.050 0.000 0.833 386 D CB 0.225 41.076 40.800 0.084 0.000 0.954 386 D HN 0.330 nan 8.370 nan 0.000 0.455 387 A N 0.848 123.735 122.820 0.111 0.000 1.877 387 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 387 A C 2.298 179.995 177.584 0.189 0.000 1.186 387 A CA 2.298 54.415 52.037 0.132 0.000 0.620 387 A CB -0.744 18.320 19.000 0.108 0.000 0.822 387 A HN 0.240 nan 8.150 nan 0.000 0.443 388 A N -0.848 122.100 122.820 0.213 0.000 1.898 388 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 388 A C 2.213 180.075 177.584 0.463 0.000 1.181 388 A CA 1.760 53.976 52.037 0.298 0.000 0.620 388 A CB -0.624 18.575 19.000 0.331 0.000 0.819 388 A HN 0.661 nan 8.150 nan 0.000 0.442 389 Q N -0.650 119.382 119.800 0.387 0.000 2.096 389 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 389 Q C 1.941 178.170 176.000 0.381 0.000 0.982 389 Q CA 2.200 58.191 55.803 0.314 0.000 0.850 389 Q CB -0.308 28.407 28.738 -0.037 0.000 0.901 389 Q HN 0.585 nan 8.270 nan 0.000 0.422 390 T N -0.621 114.104 114.554 0.283 0.000 2.777 390 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 390 T C 1.412 176.304 174.700 0.320 0.000 1.040 390 T CA 1.520 63.783 62.100 0.273 0.000 1.141 390 T CB -0.419 68.552 68.868 0.172 0.000 0.868 390 T HN 0.533 nan 8.240 nan 0.000 0.444 391 H N 0.778 119.980 119.070 0.219 0.000 2.353 391 H HA 0.006 4.562 4.556 -0.000 0.000 0.300 391 H C 1.935 177.382 175.328 0.197 0.000 1.090 391 H CA 1.310 57.462 56.048 0.173 0.000 1.327 391 H CB -0.176 29.660 29.762 0.125 0.000 1.383 391 H HN 0.164 nan 8.280 nan 0.000 0.508 392 I N 0.024 120.822 120.570 0.380 0.000 2.439 392 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 392 I C 1.982 178.275 176.117 0.293 0.000 1.139 392 I CA 1.021 62.521 61.300 0.334 0.000 1.438 392 I CB -1.273 37.018 38.000 0.484 0.000 1.085 392 I HN 0.391 nan 8.210 nan 0.000 0.427 393 Y N 1.635 122.093 120.300 0.263 0.000 2.145 393 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 393 Y C 2.703 178.634 175.900 0.053 0.000 1.145 393 Y CA 1.807 60.040 58.100 0.222 0.000 1.148 393 Y CB -0.092 38.545 38.460 0.295 0.000 0.981 393 Y HN -0.046 nan 8.280 nan 0.000 0.507 394 M N -0.534 119.153 119.600 0.146 0.000 2.213 394 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 394 M C 2.205 178.385 176.300 -0.199 0.000 1.062 394 M CA 1.221 56.488 55.300 -0.056 0.000 1.105 394 M CB -1.329 31.266 32.600 -0.009 0.000 1.385 394 M HN 0.491 nan 8.290 nan 0.000 0.417 395 L N 0.356 121.475 121.223 -0.174 0.000 2.027 395 L HA -0.112 4.227 4.340 -0.000 0.000 0.206 395 L C 2.263 179.038 176.870 -0.159 0.000 1.074 395 L CA 1.701 56.446 54.840 -0.158 0.000 0.745 395 L CB -0.464 41.537 42.059 -0.096 0.000 0.898 395 L HN 0.204 nan 8.230 nan 0.000 0.433 396 M N -0.784 118.713 119.600 -0.171 0.000 2.132 396 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 396 M C 2.344 178.291 176.300 -0.588 0.000 1.065 396 M CA 1.813 57.005 55.300 -0.180 0.000 1.122 396 M CB -0.423 32.195 32.600 0.029 0.000 1.365 396 M HN 0.242 nan 8.290 nan 0.000 0.411 397 K N 0.620 120.383 120.400 -1.063 0.000 2.002 397 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 397 K C 1.964 178.249 176.600 -0.524 0.000 1.048 397 K CA 1.273 56.778 56.287 -1.304 0.000 0.930 397 K CB 0.114 31.938 32.500 -1.128 0.000 0.714 397 K HN 0.090 nan 8.250 nan 0.000 0.438 398 K N 0.427 120.628 120.400 -0.331 0.000 2.155 398 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 398 K C 1.555 178.090 176.600 -0.108 0.000 1.052 398 K CA 1.528 57.713 56.287 -0.171 0.000 0.948 398 K CB -0.096 32.325 32.500 -0.131 0.000 0.728 398 K HN 0.318 nan 8.250 nan 0.000 0.448 399 D N -0.735 119.605 120.400 -0.100 0.000 2.422 399 D HA 0.059 4.699 4.640 -0.000 0.000 0.218 399 D C 1.184 177.519 176.300 0.057 0.000 1.047 399 D CA 0.433 54.419 54.000 -0.023 0.000 0.885 399 D CB 0.593 41.380 40.800 -0.020 0.000 1.035 399 D HN -0.079 nan 8.370 nan 0.000 0.502 400 S N -1.137 114.623 115.700 0.100 0.000 2.599 400 S HA 0.030 4.500 4.470 -0.000 0.000 0.236 400 S C 1.331 176.168 174.600 0.395 0.000 1.077 400 S CA -0.350 58.053 58.200 0.339 0.000 0.906 400 S CB -0.265 63.208 63.200 0.454 0.000 0.804 400 S HN 0.258 nan 8.310 nan 0.000 0.497 401 Y N 3.570 123.869 120.300 -0.001 0.000 2.040 401 Y HA -0.264 4.286 4.550 -0.000 0.000 0.275 401 Y C 2.503 178.380 175.900 -0.038 0.000 1.171 401 Y CA 1.394 59.425 58.100 -0.116 0.000 1.123 401 Y CB -1.052 37.173 38.460 -0.390 0.000 0.963 401 Y HN 0.225 nan 8.280 nan 0.000 0.493 402 A N 0.294 122.983 122.820 -0.219 0.000 1.908 402 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 402 A C 2.468 179.932 177.584 -0.200 0.000 1.181 402 A CA 2.006 53.864 52.037 -0.298 0.000 0.627 402 A CB -0.850 18.064 19.000 -0.144 0.000 0.818 402 A HN 0.563 nan 8.150 nan 0.000 0.445 403 R N -2.153 118.320 120.500 -0.046 0.000 2.092 403 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 403 R C 2.092 178.274 176.300 -0.196 0.000 1.119 403 R CA 1.648 57.766 56.100 0.030 0.000 0.970 403 R CB -0.454 30.021 30.300 0.293 0.000 0.864 403 R HN 0.659 nan 8.270 nan 0.000 0.440 404 Y N 1.353 121.298 120.300 -0.591 0.000 2.128 404 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 404 Y C 1.718 177.299 175.900 -0.531 0.000 1.154 404 Y CA 1.707 59.174 58.100 -1.054 0.000 1.149 404 Y CB -0.396 37.721 38.460 -0.571 0.000 0.976 404 Y HN 0.030 nan 8.280 nan 0.000 0.505 405 L N 0.230 121.082 121.223 -0.620 0.000 2.450 405 L HA -0.183 4.157 4.340 -0.000 0.000 0.224 405 L C 1.926 178.619 176.870 -0.295 0.000 1.149 405 L CA 1.103 55.542 54.840 -0.669 0.000 0.816 405 L CB -0.448 41.239 42.059 -0.620 0.000 0.932 405 L HN 0.190 nan 8.230 nan 0.000 0.449 406 K N -0.285 119.968 120.400 -0.245 0.000 2.354 406 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 406 K C 1.117 177.676 176.600 -0.069 0.000 1.038 406 K CA 0.175 56.399 56.287 -0.105 0.000 1.052 406 K CB 0.371 32.830 32.500 -0.069 0.000 0.861 406 K HN 0.316 nan 8.250 nan 0.000 0.535 407 S N 1.378 116.997 115.700 -0.136 0.000 2.584 407 S HA 0.145 4.615 4.470 -0.000 0.000 0.270 407 S C -1.936 172.661 174.600 -0.006 0.000 1.346 407 S CA -0.879 57.306 58.200 -0.025 0.000 1.018 407 S CB 1.141 64.335 63.200 -0.010 0.000 0.899 407 S HN -0.191 nan 8.310 nan 0.000 0.542 408 P HA 0.036 nan 4.420 nan 0.000 0.219 408 P C 1.379 178.713 177.300 0.058 0.000 1.150 408 P CA 0.767 63.893 63.100 0.043 0.000 0.814 408 P CB -0.079 31.658 31.700 0.061 0.000 0.787 409 I N -1.792 118.849 120.570 0.118 0.000 2.118 409 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 409 I C 2.398 178.595 176.117 0.133 0.000 1.070 409 I CA 1.805 63.226 61.300 0.202 0.000 1.327 409 I CB -0.754 37.464 38.000 0.364 0.000 1.034 409 I HN -0.041 nan 8.210 nan 0.000 0.405 410 Y N 1.621 121.805 120.300 -0.193 0.000 2.242 410 Y HA -0.228 4.322 4.550 -0.000 0.000 0.291 410 Y C 2.553 178.389 175.900 -0.107 0.000 1.137 410 Y CA 1.601 59.547 58.100 -0.256 0.000 1.181 410 Y CB -0.275 37.749 38.460 -0.727 0.000 0.989 410 Y HN -0.007 nan 8.280 nan 0.000 0.527 411 K N 0.318 120.615 120.400 -0.171 0.000 2.063 411 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 411 K C 2.195 178.677 176.600 -0.196 0.000 1.048 411 K CA 1.936 58.098 56.287 -0.208 0.000 0.928 411 K CB -0.223 32.230 32.500 -0.079 0.000 0.713 411 K HN 0.499 nan 8.250 nan 0.000 0.442 412 E N -0.075 120.065 120.200 -0.100 0.000 2.107 412 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 412 E C 1.957 178.508 176.600 -0.081 0.000 0.982 412 E CA 0.853 57.216 56.400 -0.060 0.000 0.809 412 E CB 0.005 29.709 29.700 0.007 0.000 0.756 412 E HN 0.164 nan 8.360 nan 0.000 0.459 413 M N 0.515 120.069 119.600 -0.076 0.000 2.149 413 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 413 M C 1.798 177.984 176.300 -0.190 0.000 1.064 413 M CA 1.334 56.607 55.300 -0.044 0.000 1.102 413 M CB -0.133 32.541 32.600 0.124 0.000 1.369 413 M HN 0.191 nan 8.290 nan 0.000 0.408 414 L N -1.315 119.699 121.223 -0.349 0.000 1.988 414 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 414 L C 2.445 179.194 176.870 -0.202 0.000 1.071 414 L CA 1.259 55.889 54.840 -0.349 0.000 0.744 414 L CB -0.865 40.926 42.059 -0.446 0.000 0.893 414 L HN 0.360 nan 8.230 nan 0.000 0.433 415 A N -0.046 122.677 122.820 -0.160 0.000 1.883 415 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 415 A C 1.990 179.526 177.584 -0.080 0.000 1.186 415 A CA 1.645 53.621 52.037 -0.102 0.000 0.624 415 A CB -0.428 18.526 19.000 -0.078 0.000 0.822 415 A HN 0.348 nan 8.150 nan 0.000 0.444 416 K N -0.235 120.122 120.400 -0.072 0.000 2.630 416 K HA 0.352 4.672 4.320 -0.000 0.000 0.204 416 K C 0.368 176.934 176.600 -0.056 0.000 1.024 416 K CA 0.175 56.433 56.287 -0.049 0.000 1.157 416 K CB -0.268 32.217 32.500 -0.026 0.000 0.899 416 K HN 0.508 nan 8.250 nan 0.000 0.501 417 A N 0.000 122.771 122.820 -0.082 0.000 2.254 417 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 417 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 417 A CB 0.000 18.916 19.000 -0.140 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486