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 2qy0_1_C DATA FIRST_RESID 290 DATA SEQUENCE QAcPQPKTLD EFTIIQNLQP QYQFRDYFIA TcKQGYQLIE GNQVLHSFTA DATA SEQUENCE VcQDDGTWHR AMPRcKIKDc GQPRNLPNGD FRYTTTMGVN TYKARIQYYc DATA SEQUENCE HEPYYKMQTR XXXXESEQGV YTcTAQGIWK NEQKGEKIPR cLPVCGKPVN DATA SEQUENCE PVEQRQR 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 290 Q HA 0.000 nan 4.340 nan 0.000 0.214 290 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 290 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 290 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 291 A N 1.018 123.830 122.820 -0.013 0.000 2.294 291 A HA 0.760 5.080 4.320 -0.000 0.000 0.330 291 A C -0.657 176.892 177.584 -0.057 0.000 1.133 291 A CA -0.438 51.593 52.037 -0.010 0.000 0.836 291 A CB 1.192 20.202 19.000 0.018 0.000 1.190 291 A HN 0.739 nan 8.150 nan 0.000 0.492 292 c N 1.614 120.151 118.600 -0.106 0.000 2.364 292 c HA 0.595 5.165 4.570 -0.000 0.000 0.356 292 c C -2.045 172.032 174.090 -0.023 0.000 1.201 292 c CA -0.751 55.409 56.329 -0.281 0.000 2.227 292 c CB 0.528 42.514 42.510 -0.873 0.000 2.387 292 c HN 0.709 nan 8.230 nan 0.000 0.546 293 P HA 0.101 nan 4.420 nan 0.000 0.268 293 P C -0.787 176.757 177.300 0.406 0.000 1.208 293 P CA 0.014 63.251 63.100 0.228 0.000 0.777 293 P CB 0.376 32.225 31.700 0.249 0.000 0.875 294 Q N 3.361 123.324 119.800 0.272 0.000 2.337 294 Q HA 0.169 4.509 4.340 -0.000 0.000 0.270 294 Q C -2.144 173.930 176.000 0.123 0.000 1.002 294 Q CA -1.178 54.773 55.803 0.247 0.000 0.888 294 Q CB -0.685 28.137 28.738 0.139 0.000 1.222 294 Q HN 0.288 nan 8.270 nan 0.000 0.400 295 P HA 0.049 nan 4.420 nan 0.000 0.269 295 P C -1.367 175.772 177.300 -0.270 0.000 1.215 295 P CA 0.045 62.873 63.100 -0.454 0.000 0.780 295 P CB 0.415 31.418 31.700 -1.161 0.000 0.898 296 K N 0.691 120.941 120.400 -0.251 0.000 2.579 296 K HA 0.311 4.631 4.320 -0.000 0.000 0.225 296 K C -0.733 175.794 176.600 -0.122 0.000 0.992 296 K CA -0.323 55.888 56.287 -0.127 0.000 1.018 296 K CB -0.275 32.190 32.500 -0.060 0.000 1.249 296 K HN 0.137 nan 8.250 nan 0.000 0.489 297 T N 3.026 117.510 114.554 -0.116 0.000 2.919 297 T HA 0.231 4.581 4.350 -0.000 0.000 0.302 297 T C 1.186 175.841 174.700 -0.075 0.000 1.031 297 T CA -0.133 61.908 62.100 -0.098 0.000 1.127 297 T CB 0.303 69.113 68.868 -0.096 0.000 0.952 297 T HN 0.536 nan 8.240 nan 0.000 0.540 298 L N 2.365 123.547 121.223 -0.068 0.000 2.701 298 L HA 0.331 4.671 4.340 -0.000 0.000 0.238 298 L C 0.247 177.094 176.870 -0.038 0.000 1.106 298 L CA -0.174 54.637 54.840 -0.050 0.000 0.898 298 L CB 0.163 42.194 42.059 -0.047 0.000 1.188 298 L HN 0.685 nan 8.230 nan 0.000 0.508 299 D N -2.934 117.438 120.400 -0.047 0.000 2.643 299 D HA 0.088 4.728 4.640 -0.000 0.000 0.283 299 D C 0.015 176.231 176.300 -0.139 0.000 1.242 299 D CA -0.727 53.245 54.000 -0.047 0.000 0.863 299 D CB 0.517 41.347 40.800 0.049 0.000 1.382 299 D HN -0.022 nan 8.370 nan 0.000 0.444 300 E N -0.641 119.381 120.200 -0.296 0.000 2.478 300 E HA 0.049 4.399 4.350 -0.000 0.000 0.198 300 E C 0.279 176.466 176.600 -0.689 0.000 1.046 300 E CA 0.624 56.697 56.400 -0.546 0.000 0.870 300 E CB -0.323 28.910 29.700 -0.778 0.000 0.818 300 E HN 0.402 nan 8.360 nan 0.000 0.527 301 F N 0.725 120.549 119.950 -0.209 0.000 2.682 301 F HA 0.186 4.713 4.527 -0.000 0.000 0.308 301 F C 0.591 176.278 175.800 -0.189 0.000 1.093 301 F CA -0.251 57.557 58.000 -0.320 0.000 1.244 301 F CB 0.969 39.595 39.000 -0.624 0.000 1.052 301 F HN -0.243 nan 8.300 nan 0.000 0.573 302 T N 2.688 117.238 114.554 -0.007 0.000 2.837 302 T HA 0.544 4.894 4.350 -0.000 0.000 0.285 302 T C -0.115 174.572 174.700 -0.023 0.000 0.984 302 T CA -0.104 61.993 62.100 -0.006 0.000 1.049 302 T CB 1.458 70.309 68.868 -0.028 0.000 0.947 302 T HN -0.091 nan 8.240 nan 0.000 0.472 303 I N 3.082 123.656 120.570 0.007 0.000 2.474 303 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 303 I C -0.521 175.623 176.117 0.043 0.000 1.005 303 I CA -0.913 60.395 61.300 0.013 0.000 1.113 303 I CB 1.907 39.922 38.000 0.025 0.000 1.289 303 I HN 0.448 nan 8.210 nan 0.000 0.436 304 I N 5.590 126.178 120.570 0.030 0.000 2.354 304 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 304 I C -0.187 175.978 176.117 0.080 0.000 1.007 304 I CA -0.517 60.823 61.300 0.067 0.000 1.167 304 I CB 1.266 39.239 38.000 -0.045 0.000 1.320 304 I HN 0.485 nan 8.210 nan 0.000 0.458 305 Q N 6.174 126.050 119.800 0.128 0.000 2.313 305 Q HA 0.163 4.503 4.340 -0.000 0.000 0.266 305 Q C -0.083 175.982 176.000 0.108 0.000 0.989 305 Q CA -0.176 55.691 55.803 0.107 0.000 0.890 305 Q CB 0.483 29.294 28.738 0.121 0.000 1.200 305 Q HN 0.514 nan 8.270 nan 0.000 0.396 306 N N 1.399 120.141 118.700 0.070 0.000 2.714 306 N HA -0.218 4.521 4.740 -0.000 0.000 0.253 306 N C -0.698 174.852 175.510 0.066 0.000 1.024 306 N CA 0.305 53.386 53.050 0.051 0.000 0.726 306 N CB -1.094 37.418 38.487 0.041 0.000 0.908 306 N HN 0.483 nan 8.380 nan 0.000 0.542 307 L N 1.017 122.278 121.223 0.065 0.000 2.628 307 L HA -0.075 4.265 4.340 -0.000 0.000 0.274 307 L C 0.638 177.509 176.870 0.001 0.000 1.209 307 L CA 1.003 55.895 54.840 0.086 0.000 0.930 307 L CB 0.496 42.575 42.059 0.033 0.000 1.183 307 L HN 0.094 nan 8.230 nan 0.000 0.492 308 Q N 6.606 126.338 119.800 -0.113 0.000 2.230 308 Q HA 0.329 4.669 4.340 -0.000 0.000 0.248 308 Q C -1.744 174.056 176.000 -0.334 0.000 0.915 308 Q CA -1.895 53.663 55.803 -0.408 0.000 0.900 308 Q CB 1.031 29.209 28.738 -0.933 0.000 1.229 308 Q HN 0.450 nan 8.270 nan 0.000 0.439 309 P HA -0.104 nan 4.420 nan 0.000 0.214 309 P C 0.023 177.252 177.300 -0.118 0.000 1.162 309 P CA 1.527 64.555 63.100 -0.120 0.000 0.874 309 P CB 0.339 31.988 31.700 -0.086 0.000 0.784 310 Q N -0.810 118.883 119.800 -0.177 0.000 2.257 310 Q HA 0.555 4.895 4.340 -0.000 0.000 0.262 310 Q C -1.385 174.467 176.000 -0.247 0.000 0.997 310 Q CA -0.616 55.122 55.803 -0.108 0.000 0.873 310 Q CB 0.458 29.161 28.738 -0.058 0.000 1.312 310 Q HN 0.183 nan 8.270 nan 0.000 0.450 311 Y N 0.082 120.428 120.300 0.076 0.000 2.338 311 Y HA 0.517 5.067 4.550 -0.000 0.000 0.333 311 Y C 0.242 176.138 175.900 -0.007 0.000 0.968 311 Y CA -0.467 57.686 58.100 0.089 0.000 1.123 311 Y CB 2.764 41.372 38.460 0.246 0.000 1.165 311 Y HN 0.692 nan 8.280 nan 0.000 0.452 312 Q N 1.981 121.866 119.800 0.142 0.000 2.418 312 Q HA 0.406 4.746 4.340 -0.000 0.000 0.276 312 Q C -0.928 175.147 176.000 0.125 0.000 1.081 312 Q CA -1.198 54.660 55.803 0.092 0.000 0.864 312 Q CB 2.489 31.270 28.738 0.072 0.000 1.384 312 Q HN 0.554 nan 8.270 nan 0.000 0.467 313 F N 1.834 121.769 119.950 -0.026 0.000 2.623 313 F HA 0.127 4.654 4.527 -0.000 0.000 0.383 313 F C 1.317 177.128 175.800 0.019 0.000 1.077 313 F CA 0.633 58.619 58.000 -0.024 0.000 1.268 313 F CB -0.104 38.880 39.000 -0.026 0.000 1.053 313 F HN 0.768 nan 8.300 nan 0.000 0.571 314 R N 0.783 121.106 120.500 -0.296 0.000 3.489 314 R HA -0.193 4.147 4.340 -0.000 0.000 0.489 314 R C -0.375 175.924 176.300 -0.001 0.000 0.770 314 R CA 1.159 57.055 56.100 -0.339 0.000 1.404 314 R CB -1.954 28.000 30.300 -0.577 0.000 2.091 314 R HN 0.578 nan 8.270 nan 0.000 0.456 315 D N 0.090 120.556 120.400 0.110 0.000 2.377 315 D HA 0.381 5.020 4.640 -0.000 0.000 0.245 315 D C 0.099 176.651 176.300 0.419 0.000 1.196 315 D CA 0.511 54.660 54.000 0.248 0.000 0.962 315 D CB 0.391 41.388 40.800 0.328 0.000 1.127 315 D HN 0.192 nan 8.370 nan 0.000 0.471 316 Y N -1.488 119.032 120.300 0.366 0.000 2.609 316 Y HA 0.603 5.153 4.550 -0.000 0.000 0.336 316 Y C -1.670 174.439 175.900 0.348 0.000 1.129 316 Y CA -1.620 56.669 58.100 0.315 0.000 1.040 316 Y CB 0.809 39.330 38.460 0.100 0.000 1.310 316 Y HN 0.295 nan 8.280 nan 0.000 0.460 317 F N 1.179 121.215 119.950 0.143 0.000 2.576 317 F HA 0.881 5.408 4.527 0.000 0.000 0.313 317 F C -1.708 174.191 175.800 0.166 0.000 1.078 317 F CA -1.800 56.219 58.000 0.033 0.000 0.921 317 F CB 1.472 40.344 39.000 -0.213 0.000 1.232 317 F HN 0.473 nan 8.300 nan 0.000 0.459 318 I N 2.854 123.608 120.570 0.306 0.000 2.392 318 I HA 0.675 4.845 4.170 -0.000 0.000 0.295 318 I C -0.182 176.132 176.117 0.328 0.000 0.985 318 I CA -1.122 60.311 61.300 0.220 0.000 1.221 318 I CB 1.725 39.857 38.000 0.220 0.000 1.366 318 I HN 0.926 nan 8.210 nan 0.000 0.467 319 A N 4.429 127.445 122.820 0.327 0.000 2.330 319 A HA 0.837 5.157 4.320 -0.000 0.000 0.327 319 A C -0.077 177.611 177.584 0.174 0.000 1.155 319 A CA -0.365 51.833 52.037 0.268 0.000 0.803 319 A CB 1.176 20.319 19.000 0.238 0.000 1.208 319 A HN 0.794 nan 8.150 nan 0.000 0.477 320 T N -1.755 112.869 114.554 0.117 0.000 2.693 320 T HA 0.733 5.083 4.350 -0.000 0.000 0.278 320 T C -0.120 174.618 174.700 0.062 0.000 0.994 320 T CA -0.654 61.497 62.100 0.085 0.000 1.033 320 T CB 0.936 69.850 68.868 0.077 0.000 1.342 320 T HN 0.847 nan 8.240 nan 0.000 0.538 321 c N 0.173 118.808 118.600 0.058 0.000 2.913 321 c HA 0.841 5.411 4.570 -0.000 0.000 0.322 321 c C 0.303 174.427 174.090 0.057 0.000 1.292 321 c CA -0.981 55.387 56.329 0.065 0.000 1.649 321 c CB 1.842 44.412 42.510 0.099 0.000 2.139 321 c HN 0.972 nan 8.230 nan 0.000 0.475 322 K N 0.354 120.790 120.400 0.060 0.000 2.258 322 K HA 0.168 4.488 4.320 -0.000 0.000 0.264 322 K C 0.044 176.692 176.600 0.079 0.000 1.007 322 K CA -0.370 55.955 56.287 0.062 0.000 0.941 322 K CB 0.400 32.943 32.500 0.071 0.000 0.966 322 K HN 0.795 nan 8.250 nan 0.000 0.480 323 Q N 0.199 120.023 119.800 0.040 0.000 3.042 323 Q HA -0.074 4.266 4.340 -0.000 0.000 0.358 323 Q C 1.062 176.864 176.000 -0.330 0.000 1.064 323 Q CA 1.639 57.399 55.803 -0.071 0.000 1.188 323 Q CB -0.415 28.334 28.738 0.019 0.000 0.967 323 Q HN 1.073 nan 8.270 nan 0.000 0.414 324 G N 2.712 111.191 108.800 -0.535 0.000 2.179 324 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 324 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 324 G C -0.766 173.737 174.900 -0.663 0.000 0.990 324 G CA -0.451 43.981 45.100 -1.113 0.000 0.646 324 G HN 0.546 nan 8.290 nan 0.000 0.517 325 Y N 0.874 120.962 120.300 -0.354 0.000 2.509 325 Y HA 0.681 5.231 4.550 -0.000 0.000 0.341 325 Y C 0.439 176.251 175.900 -0.147 0.000 1.038 325 Y CA -0.604 57.353 58.100 -0.238 0.000 1.089 325 Y CB 1.633 39.960 38.460 -0.221 0.000 1.241 325 Y HN 0.418 nan 8.280 nan 0.000 0.468 326 Q N 1.493 121.300 119.800 0.012 0.000 2.413 326 Q HA 0.659 4.999 4.340 -0.000 0.000 0.276 326 Q C -1.734 174.282 176.000 0.027 0.000 1.099 326 Q CA -1.081 54.728 55.803 0.010 0.000 0.814 326 Q CB 2.159 30.884 28.738 -0.023 0.000 1.379 326 Q HN 0.657 nan 8.270 nan 0.000 0.436 327 L N 1.684 122.924 121.223 0.028 0.000 2.410 327 L HA 0.342 4.682 4.340 -0.000 0.000 0.273 327 L C -0.572 176.291 176.870 -0.011 0.000 1.152 327 L CA -0.271 54.572 54.840 0.005 0.000 0.855 327 L CB 0.541 42.613 42.059 0.022 0.000 1.129 327 L HN 0.495 nan 8.230 nan 0.000 0.463 328 I N 2.021 122.570 120.570 -0.035 0.000 2.647 328 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 328 I C -0.239 175.846 176.117 -0.053 0.000 1.078 328 I CA -0.761 60.519 61.300 -0.033 0.000 1.048 328 I CB 1.821 39.808 38.000 -0.022 0.000 1.239 328 I HN 0.780 nan 8.210 nan 0.000 0.421 329 E N 3.043 123.221 120.200 -0.037 0.000 2.302 329 E HA 0.562 4.912 4.350 -0.000 0.000 0.263 329 E C 0.454 177.043 176.600 -0.018 0.000 0.897 329 E CA 0.345 56.724 56.400 -0.034 0.000 0.809 329 E CB 1.538 31.228 29.700 -0.017 0.000 1.270 329 E HN 1.312 nan 8.360 nan 0.000 0.410 330 G N 3.603 112.392 108.800 -0.017 0.000 2.583 330 G HA2 -0.472 3.488 3.960 -0.000 0.000 0.292 330 G HA3 -0.472 3.488 3.960 -0.000 0.000 0.292 330 G C 0.600 175.493 174.900 -0.012 0.000 1.203 330 G CA 0.368 45.462 45.100 -0.011 0.000 0.987 330 G HN 0.993 nan 8.290 nan 0.000 0.554 331 N N -0.344 118.351 118.700 -0.010 0.000 2.295 331 N HA 0.496 5.236 4.740 -0.000 0.000 0.221 331 N C 0.627 176.128 175.510 -0.015 0.000 1.129 331 N CA 1.640 54.684 53.050 -0.011 0.000 0.836 331 N CB 0.440 38.923 38.487 -0.007 0.000 1.040 331 N HN 0.809 nan 8.380 nan 0.000 0.494 332 Q N -0.294 119.495 119.800 -0.018 0.000 2.337 332 Q HA 0.527 4.867 4.340 -0.000 0.000 0.266 332 Q C -0.571 175.411 176.000 -0.030 0.000 1.023 332 Q CA -0.539 55.249 55.803 -0.025 0.000 0.829 332 Q CB 1.908 30.632 28.738 -0.025 0.000 1.306 332 Q HN 0.436 nan 8.270 nan 0.000 0.449 333 V N 3.902 123.793 119.914 -0.039 0.000 2.649 333 V HA 0.454 4.574 4.120 -0.000 0.000 0.292 333 V C 0.102 176.155 176.094 -0.067 0.000 1.055 333 V CA -0.099 62.178 62.300 -0.039 0.000 1.023 333 V CB 0.972 32.777 31.823 -0.030 0.000 0.992 333 V HN 0.697 nan 8.190 nan 0.000 0.480 334 L N 4.006 125.211 121.223 -0.029 0.000 2.342 334 L HA 0.529 4.868 4.340 -0.000 0.000 0.271 334 L C 0.665 177.577 176.870 0.071 0.000 1.008 334 L CA -0.887 53.940 54.840 -0.022 0.000 0.818 334 L CB 1.774 43.864 42.059 0.053 0.000 1.296 334 L HN 0.616 nan 8.230 nan 0.000 0.427 335 H N 0.170 119.257 119.070 0.029 0.000 2.448 335 H HA 0.112 4.668 4.556 -0.000 0.000 0.292 335 H C 0.640 175.988 175.328 0.033 0.000 1.035 335 H CA 0.522 56.581 56.048 0.019 0.000 1.349 335 H CB 0.535 30.303 29.762 0.009 0.000 1.425 335 H HN 0.663 nan 8.280 nan 0.000 0.539 336 S N -1.351 114.455 115.700 0.176 0.000 2.656 336 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 336 S C -1.483 173.228 174.600 0.184 0.000 1.168 336 S CA -0.990 57.294 58.200 0.139 0.000 0.817 336 S CB 2.187 65.438 63.200 0.085 0.000 1.146 336 S HN 0.051 nan 8.310 nan 0.000 0.475 337 F N 0.691 120.632 119.950 -0.014 0.000 2.630 337 F HA 0.619 5.146 4.527 -0.000 0.000 0.325 337 F C -1.132 174.602 175.800 -0.109 0.000 1.184 337 F CA 0.129 58.093 58.000 -0.060 0.000 1.011 337 F CB 1.993 40.954 39.000 -0.065 0.000 1.268 337 F HN 0.787 nan 8.300 nan 0.000 0.480 338 T N 4.991 119.085 114.554 -0.766 0.000 2.841 338 T HA 0.828 5.178 4.350 -0.000 0.000 0.283 338 T C -0.834 173.289 174.700 -0.962 0.000 1.000 338 T CA -0.572 61.136 62.100 -0.654 0.000 0.977 338 T CB 1.583 70.233 68.868 -0.362 0.000 0.979 338 T HN 0.751 nan 8.240 nan 0.000 0.446 339 A N 2.414 124.705 122.820 -0.880 0.000 2.350 339 A HA 0.819 5.139 4.320 -0.000 0.000 0.324 339 A C -0.786 176.852 177.584 0.089 0.000 1.118 339 A CA -0.642 51.089 52.037 -0.511 0.000 0.783 339 A CB 1.041 19.441 19.000 -1.000 0.000 1.236 339 A HN 0.666 nan 8.150 nan 0.000 0.457 340 V N 1.566 121.809 119.914 0.549 0.000 2.444 340 V HA 0.242 4.362 4.120 -0.000 0.000 0.294 340 V C 0.010 176.389 176.094 0.476 0.000 1.022 340 V CA -0.760 61.783 62.300 0.405 0.000 0.850 340 V CB 1.272 33.091 31.823 -0.008 0.000 0.992 340 V HN 1.032 nan 8.190 nan 0.000 0.426 341 c N 6.638 125.416 118.600 0.296 0.000 2.610 341 c HA 0.315 4.885 4.570 -0.000 0.000 0.382 341 c C 0.771 174.939 174.090 0.129 0.000 1.287 341 c CA -0.307 55.948 56.329 -0.123 0.000 1.640 341 c CB -1.188 41.110 42.510 -0.354 0.000 2.335 341 c HN 0.951 nan 8.230 nan 0.000 0.577 342 Q N 2.869 122.735 119.800 0.109 0.000 2.407 342 Q HA 0.136 4.476 4.340 -0.000 0.000 0.214 342 Q C 1.222 177.214 176.000 -0.013 0.000 1.043 342 Q CA 0.022 55.923 55.803 0.163 0.000 0.983 342 Q CB 0.775 29.562 28.738 0.081 0.000 1.211 342 Q HN 0.823 nan 8.270 nan 0.000 0.564 343 D N -0.154 120.005 120.400 -0.402 0.000 2.309 343 D HA -0.177 4.462 4.640 -0.000 0.000 0.212 343 D C 0.455 176.484 176.300 -0.452 0.000 0.968 343 D CA 1.070 54.459 54.000 -1.019 0.000 0.882 343 D CB -0.143 39.931 40.800 -1.210 0.000 0.918 343 D HN 0.554 nan 8.370 nan 0.000 0.503 344 D N -1.499 118.753 120.400 -0.248 0.000 2.358 344 D HA 0.243 4.883 4.640 -0.000 0.000 0.224 344 D C 1.608 177.838 176.300 -0.117 0.000 1.123 344 D CA 0.080 53.988 54.000 -0.154 0.000 0.833 344 D CB -0.162 40.575 40.800 -0.104 0.000 0.946 344 D HN 0.283 nan 8.370 nan 0.000 0.505 345 G N 0.240 108.959 108.800 -0.135 0.000 2.179 345 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 345 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 345 G C 0.436 175.227 174.900 -0.183 0.000 0.977 345 G CA 0.586 45.603 45.100 -0.138 0.000 0.641 345 G HN 0.828 nan 8.290 nan 0.000 0.533 346 T N -2.228 112.242 114.554 -0.141 0.000 2.895 346 T HA 0.568 4.918 4.350 -0.000 0.000 0.283 346 T C 0.125 174.773 174.700 -0.086 0.000 1.014 346 T CA -0.737 61.307 62.100 -0.095 0.000 1.037 346 T CB 1.495 70.372 68.868 0.015 0.000 1.006 346 T HN 0.366 nan 8.240 nan 0.000 0.468 347 W N 2.948 124.317 121.300 0.114 0.000 2.216 347 W HA 0.222 4.882 4.660 -0.000 0.000 0.326 347 W C 2.041 178.626 176.519 0.110 0.000 1.319 347 W CA -0.587 56.840 57.345 0.136 0.000 1.213 347 W CB 0.439 29.988 29.460 0.149 0.000 1.171 347 W HN 0.873 nan 8.180 nan 0.000 0.557 348 H N 1.516 120.762 119.070 0.293 0.000 2.559 348 H HA 0.180 4.736 4.556 -0.000 0.000 0.273 348 H C 0.112 175.522 175.328 0.136 0.000 1.000 348 H CA 0.804 56.944 56.048 0.154 0.000 1.195 348 H CB 0.312 30.129 29.762 0.091 0.000 1.368 348 H HN 0.450 nan 8.280 nan 0.000 0.592 349 R N -0.054 120.263 120.500 -0.304 0.000 2.594 349 R HA 0.548 4.888 4.340 -0.000 0.000 0.265 349 R C -1.452 174.887 176.300 0.065 0.000 1.070 349 R CA -0.253 55.679 56.100 -0.280 0.000 0.909 349 R CB 2.077 31.939 30.300 -0.731 0.000 1.243 349 R HN 0.221 nan 8.270 nan 0.000 0.455 350 A N 4.310 127.187 122.820 0.096 0.000 2.331 350 A HA 0.361 4.681 4.320 -0.000 0.000 0.283 350 A C 0.357 177.950 177.584 0.015 0.000 1.142 350 A CA -0.412 51.675 52.037 0.083 0.000 0.812 350 A CB 0.570 19.594 19.000 0.039 0.000 1.074 350 A HN 0.672 nan 8.150 nan 0.000 0.497 351 M N 3.648 123.213 119.600 -0.057 0.000 2.286 351 M HA 0.012 4.492 4.480 -0.000 0.000 0.365 351 M C -1.601 174.476 176.300 -0.372 0.000 1.443 351 M CA -0.482 54.656 55.300 -0.270 0.000 0.951 351 M CB -0.138 32.380 32.600 -0.138 0.000 1.961 351 M HN 0.582 nan 8.290 nan 0.000 0.468 352 P HA 0.394 nan 4.420 nan 0.000 0.312 352 P C -0.830 176.332 177.300 -0.230 0.000 1.308 352 P CA -0.372 62.481 63.100 -0.411 0.000 0.743 352 P CB 0.984 32.361 31.700 -0.537 0.000 1.364 353 R N -2.116 118.301 120.500 -0.138 0.000 2.888 353 R HA 0.572 4.912 4.340 -0.000 0.000 0.266 353 R C -1.090 175.201 176.300 -0.015 0.000 1.020 353 R CA -0.602 55.464 56.100 -0.058 0.000 0.963 353 R CB 1.580 31.867 30.300 -0.021 0.000 1.197 353 R HN 0.418 nan 8.270 nan 0.000 0.481 354 c N 1.928 120.559 118.600 0.051 0.000 2.271 354 c HA 0.431 5.001 4.570 -0.000 0.000 0.323 354 c C -0.286 173.915 174.090 0.185 0.000 1.245 354 c CA -0.728 55.668 56.329 0.112 0.000 1.548 354 c CB 0.136 42.727 42.510 0.135 0.000 2.214 354 c HN 0.621 nan 8.230 nan 0.000 0.477 355 K N 2.225 122.701 120.400 0.126 0.000 2.156 355 K HA 0.542 4.862 4.320 -0.000 0.000 0.250 355 K C -0.161 176.387 176.600 -0.088 0.000 0.955 355 K CA -0.589 55.744 56.287 0.076 0.000 0.855 355 K CB 1.993 34.497 32.500 0.006 0.000 1.101 355 K HN 0.666 nan 8.250 nan 0.000 0.434 356 I N 2.256 122.626 120.570 -0.333 0.000 2.775 356 I HA -0.089 4.081 4.170 -0.000 0.000 0.290 356 I C -0.168 175.679 176.117 -0.449 0.000 1.203 356 I CA 0.439 61.241 61.300 -0.830 0.000 1.433 356 I CB 0.373 37.975 38.000 -0.663 0.000 1.354 356 I HN 0.404 nan 8.210 nan 0.000 0.579 357 K N 5.929 126.048 120.400 -0.467 0.000 2.326 357 K HA 0.111 4.431 4.320 -0.000 0.000 0.275 357 K C -0.577 175.893 176.600 -0.216 0.000 1.018 357 K CA -0.209 55.912 56.287 -0.277 0.000 0.962 357 K CB 0.405 32.742 32.500 -0.273 0.000 0.953 357 K HN 0.484 nan 8.250 nan 0.000 0.475 358 D N 2.200 122.503 120.400 -0.163 0.000 2.481 358 D HA 0.131 4.771 4.640 -0.000 0.000 0.246 358 D C 0.015 176.224 176.300 -0.151 0.000 1.109 358 D CA -0.553 53.365 54.000 -0.137 0.000 0.845 358 D CB 1.297 42.052 40.800 -0.076 0.000 1.160 358 D HN 0.504 nan 8.370 nan 0.000 0.534 359 c N 3.041 121.484 118.600 -0.263 0.000 2.522 359 c HA 0.368 4.938 4.570 -0.000 0.000 0.271 359 c C 1.357 175.418 174.090 -0.048 0.000 1.425 359 c CA 0.708 56.821 56.329 -0.360 0.000 1.751 359 c CB -1.475 40.357 42.510 -1.129 0.000 1.775 359 c HN 0.858 nan 8.230 nan 0.000 0.557 360 G N 0.440 109.286 108.800 0.077 0.000 2.760 360 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.246 360 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.246 360 G C -0.539 174.567 174.900 0.342 0.000 1.359 360 G CA -0.398 44.809 45.100 0.178 0.000 0.861 360 G HN 0.425 nan 8.290 nan 0.000 0.541 361 Q N 0.688 120.623 119.800 0.225 0.000 2.300 361 Q HA 0.492 4.832 4.340 -0.000 0.000 0.280 361 Q C -1.823 174.210 176.000 0.055 0.000 1.033 361 Q CA -0.520 55.384 55.803 0.169 0.000 0.903 361 Q CB 0.449 29.256 28.738 0.114 0.000 1.195 361 Q HN 0.496 nan 8.270 nan 0.000 0.386 362 P HA -0.024 nan 4.420 nan 0.000 0.267 362 P C -0.874 176.168 177.300 -0.429 0.000 1.200 362 P CA 0.224 62.822 63.100 -0.836 0.000 0.772 362 P CB 0.500 31.119 31.700 -1.801 0.000 0.855 363 R N 2.296 122.626 120.500 -0.283 0.000 2.585 363 R HA 0.070 4.410 4.340 -0.000 0.000 0.275 363 R C 0.603 176.815 176.300 -0.148 0.000 1.018 363 R CA 0.040 56.043 56.100 -0.162 0.000 1.072 363 R CB -0.074 30.137 30.300 -0.149 0.000 0.953 363 R HN 0.506 nan 8.270 nan 0.000 0.419 364 N N 1.761 120.416 118.700 -0.075 0.000 2.479 364 N HA -0.008 4.732 4.740 -0.000 0.000 0.257 364 N C -0.608 174.833 175.510 -0.116 0.000 1.232 364 N CA -0.030 53.005 53.050 -0.024 0.000 0.920 364 N CB 0.701 39.184 38.487 -0.006 0.000 1.105 364 N HN 0.202 nan 8.380 nan 0.000 0.444 365 L N 5.083 126.238 121.223 -0.114 0.000 2.277 365 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 365 L C -2.293 174.439 176.870 -0.230 0.000 1.028 365 L CA -1.997 52.690 54.840 -0.255 0.000 0.835 365 L CB 0.889 42.749 42.059 -0.331 0.000 1.215 365 L HN 0.331 nan 8.230 nan 0.000 0.425 366 P HA 0.062 nan 4.420 nan 0.000 0.256 366 P C -0.325 176.777 177.300 -0.330 0.000 1.173 366 P CA 0.590 63.565 63.100 -0.208 0.000 0.768 366 P CB 0.169 31.774 31.700 -0.158 0.000 0.758 367 N N 0.640 119.111 118.700 -0.383 0.000 2.776 367 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 367 N C 0.503 175.457 175.510 -0.927 0.000 1.112 367 N CA 1.581 54.249 53.050 -0.636 0.000 0.733 367 N CB -1.497 36.269 38.487 -1.203 0.000 1.097 367 N HN 0.653 nan 8.380 nan 0.000 0.558 368 G N -1.577 106.717 108.800 -0.844 0.000 2.815 368 G HA2 0.624 4.584 3.960 -0.000 0.000 0.305 368 G HA3 0.624 4.584 3.960 -0.000 0.000 0.305 368 G C -1.389 173.132 174.900 -0.632 0.000 1.277 368 G CA 0.190 44.772 45.100 -0.863 0.000 0.795 368 G HN 0.107 nan 8.290 nan 0.000 0.528 369 D N -2.261 117.757 120.400 -0.636 0.000 2.970 369 D HA 0.588 5.228 4.640 -0.000 0.000 0.344 369 D C -1.688 174.364 176.300 -0.413 0.000 1.365 369 D CA -0.263 53.440 54.000 -0.495 0.000 0.910 369 D CB 1.760 42.218 40.800 -0.570 0.000 1.445 369 D HN 0.522 nan 8.370 nan 0.000 0.532 370 F N -0.717 118.934 119.950 -0.499 0.000 2.654 370 F HA 0.701 5.228 4.527 -0.000 0.000 0.308 370 F C -0.918 174.762 175.800 -0.199 0.000 1.108 370 F CA -1.091 56.632 58.000 -0.461 0.000 0.957 370 F CB 1.169 39.607 39.000 -0.936 0.000 1.309 370 F HN 0.290 nan 8.300 nan 0.000 0.446 371 R N 0.822 121.303 120.500 -0.032 0.000 2.803 371 R HA 0.587 4.927 4.340 -0.000 0.000 0.276 371 R C -2.141 174.115 176.300 -0.073 0.000 0.978 371 R CA -0.966 55.111 56.100 -0.037 0.000 0.939 371 R CB 1.604 31.949 30.300 0.075 0.000 1.179 371 R HN 0.758 nan 8.270 nan 0.000 0.472 372 Y N 0.829 121.159 120.300 0.050 0.000 2.359 372 Y HA 0.139 4.689 4.550 -0.000 0.000 0.334 372 Y C 1.184 177.114 175.900 0.051 0.000 1.058 372 Y CA 0.144 58.285 58.100 0.069 0.000 1.244 372 Y CB 1.862 40.366 38.460 0.073 0.000 1.187 372 Y HN 0.702 nan 8.280 nan 0.000 0.510 373 T N 0.924 115.581 114.554 0.171 0.000 3.088 373 T HA -0.000 4.350 4.350 -0.000 0.000 0.259 373 T C 0.723 175.503 174.700 0.132 0.000 1.122 373 T CA 0.890 63.063 62.100 0.121 0.000 1.095 373 T CB -0.000 68.921 68.868 0.088 0.000 0.930 373 T HN 0.570 nan 8.240 nan 0.000 0.508 374 T N 1.146 115.820 114.554 0.200 0.000 2.807 374 T HA 0.342 4.691 4.350 -0.000 0.000 0.277 374 T C -0.368 174.411 174.700 0.132 0.000 1.006 374 T CA -0.612 61.584 62.100 0.160 0.000 1.006 374 T CB 1.340 70.326 68.868 0.197 0.000 1.274 374 T HN -0.001 nan 8.240 nan 0.000 0.569 375 T N 2.835 117.422 114.554 0.056 0.000 2.866 375 T HA 0.056 4.406 4.350 -0.000 0.000 0.293 375 T C 0.415 175.011 174.700 -0.172 0.000 1.005 375 T CA -0.110 61.974 62.100 -0.026 0.000 1.162 375 T CB -0.225 68.625 68.868 -0.030 0.000 0.968 375 T HN 0.476 nan 8.240 nan 0.000 0.530 376 M N 3.908 123.382 119.600 -0.211 0.000 2.409 376 M HA 0.299 4.779 4.480 -0.000 0.000 0.376 376 M C 1.283 177.234 176.300 -0.581 0.000 1.631 376 M CA 1.141 56.181 55.300 -0.433 0.000 0.987 376 M CB -1.203 31.284 32.600 -0.189 0.000 2.090 376 M HN 0.994 nan 8.290 nan 0.000 0.474 377 G N 3.207 111.302 108.800 -1.174 0.000 2.199 377 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.254 377 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.254 377 G C -0.088 174.664 174.900 -0.247 0.000 0.982 377 G CA 0.032 44.793 45.100 -0.565 0.000 0.632 377 G HN 0.836 nan 8.290 nan 0.000 0.529 378 V N 2.226 121.999 119.914 -0.235 0.000 2.389 378 V HA 0.320 4.440 4.120 -0.000 0.000 0.264 378 V C 0.358 176.573 176.094 0.201 0.000 1.049 378 V CA -0.310 61.992 62.300 0.003 0.000 0.932 378 V CB 1.269 33.086 31.823 -0.009 0.000 1.011 378 V HN 0.338 nan 8.190 nan 0.000 0.475 379 N N 3.190 122.014 118.700 0.206 0.000 2.453 379 N HA 0.096 4.836 4.740 -0.000 0.000 0.270 379 N C 0.594 176.086 175.510 -0.031 0.000 1.195 379 N CA -0.088 53.119 53.050 0.262 0.000 0.902 379 N CB 0.767 39.456 38.487 0.336 0.000 1.186 379 N HN 0.808 nan 8.380 nan 0.000 0.510 380 T N -2.952 111.572 114.554 -0.050 0.000 2.897 380 T HA 0.225 4.575 4.350 -0.000 0.000 0.278 380 T C 0.154 174.769 174.700 -0.142 0.000 0.981 380 T CA -0.694 61.335 62.100 -0.118 0.000 0.973 380 T CB 1.080 69.890 68.868 -0.097 0.000 1.092 380 T HN 0.112 nan 8.240 nan 0.000 0.543 381 Y N 1.335 121.465 120.300 -0.284 0.000 2.805 381 Y HA 0.152 4.702 4.550 -0.000 0.000 0.331 381 Y C 1.287 177.091 175.900 -0.161 0.000 1.241 381 Y CA 0.743 58.689 58.100 -0.258 0.000 1.546 381 Y CB -0.511 37.760 38.460 -0.315 0.000 1.248 381 Y HN 0.934 nan 8.280 nan 0.000 0.559 382 K N 0.317 120.432 120.400 -0.474 0.000 3.548 382 K HA -0.184 4.136 4.320 -0.000 0.000 0.296 382 K C 0.329 176.841 176.600 -0.147 0.000 1.324 382 K CA 0.685 56.718 56.287 -0.424 0.000 0.976 382 K CB -2.482 29.684 32.500 -0.556 0.000 1.294 382 K HN 1.293 nan 8.250 nan 0.000 0.464 383 A N 0.752 123.526 122.820 -0.077 0.000 2.448 383 A HA 0.565 4.885 4.320 -0.000 0.000 0.239 383 A C 0.506 178.229 177.584 0.232 0.000 1.080 383 A CA 0.454 52.554 52.037 0.105 0.000 0.779 383 A CB 0.219 19.335 19.000 0.193 0.000 1.026 383 A HN 0.404 nan 8.150 nan 0.000 0.499 384 R N 0.039 120.723 120.500 0.307 0.000 2.574 384 R HA 0.538 4.878 4.340 -0.000 0.000 0.288 384 R C -1.103 175.299 176.300 0.170 0.000 1.004 384 R CA -0.384 55.874 56.100 0.263 0.000 0.895 384 R CB 1.668 32.055 30.300 0.146 0.000 1.191 384 R HN 0.829 nan 8.270 nan 0.000 0.444 385 I N -0.981 119.599 120.570 0.017 0.000 2.846 385 I HA 0.531 4.701 4.170 -0.000 0.000 0.307 385 I C -0.914 175.123 176.117 -0.133 0.000 1.053 385 I CA -1.037 60.113 61.300 -0.251 0.000 1.050 385 I CB 2.331 39.864 38.000 -0.778 0.000 1.239 385 I HN 0.478 nan 8.210 nan 0.000 0.439 386 Q N 3.161 122.895 119.800 -0.109 0.000 2.339 386 Q HA 0.424 4.764 4.340 -0.000 0.000 0.268 386 Q C -1.861 174.153 176.000 0.023 0.000 1.027 386 Q CA -0.615 55.200 55.803 0.021 0.000 0.759 386 Q CB 1.314 30.105 28.738 0.088 0.000 1.244 386 Q HN 0.704 nan 8.270 nan 0.000 0.464 387 Y N 2.914 123.254 120.300 0.066 0.000 2.457 387 Y HA 0.185 4.735 4.550 -0.000 0.000 0.341 387 Y C -0.224 175.734 175.900 0.097 0.000 1.240 387 Y CA 0.505 58.592 58.100 -0.022 0.000 1.437 387 Y CB 0.573 38.951 38.460 -0.136 0.000 1.328 387 Y HN 0.579 nan 8.280 nan 0.000 0.588 388 Y N -1.600 118.789 120.300 0.148 0.000 2.609 388 Y HA 0.661 5.211 4.550 -0.000 0.000 0.336 388 Y C -1.331 174.565 175.900 -0.007 0.000 1.129 388 Y CA -2.162 55.975 58.100 0.061 0.000 1.040 388 Y CB 0.124 38.607 38.460 0.038 0.000 1.310 388 Y HN 0.524 nan 8.280 nan 0.000 0.460 389 c N 1.089 119.770 118.600 0.136 0.000 2.351 389 c HA 0.320 4.890 4.570 -0.000 0.000 0.359 389 c C 0.228 174.414 174.090 0.160 0.000 1.193 389 c CA -0.540 55.790 56.329 0.001 0.000 2.270 389 c CB 0.159 42.700 42.510 0.051 0.000 2.369 389 c HN 0.978 nan 8.230 nan 0.000 0.553 390 H N 1.112 120.259 119.070 0.129 0.000 3.198 390 H HA 0.072 4.628 4.556 -0.000 0.000 0.255 390 H C 0.363 175.783 175.328 0.155 0.000 1.729 390 H CA -0.121 56.034 56.048 0.177 0.000 1.495 390 H CB -0.085 29.796 29.762 0.199 0.000 1.807 390 H HN 0.550 nan 8.280 nan 0.000 0.554 391 E N 3.154 123.448 120.200 0.158 0.000 2.390 391 E HA 0.002 4.352 4.350 -0.000 0.000 0.261 391 E C -1.325 175.089 176.600 -0.309 0.000 1.076 391 E CA -1.548 54.839 56.400 -0.021 0.000 0.905 391 E CB 0.924 30.623 29.700 -0.001 0.000 0.984 391 E HN 0.503 nan 8.360 nan 0.000 0.427 392 P HA 0.015 nan 4.420 nan 0.000 0.257 392 P C 0.381 177.576 177.300 -0.175 0.000 1.281 392 P CA 0.613 63.545 63.100 -0.280 0.000 0.826 392 P CB -0.018 31.548 31.700 -0.223 0.000 1.237 393 Y N -1.269 119.080 120.300 0.083 0.000 2.365 393 Y HA 0.038 4.587 4.550 -0.000 0.000 0.293 393 Y C 0.827 176.597 175.900 -0.217 0.000 1.119 393 Y CA -0.017 58.055 58.100 -0.046 0.000 1.203 393 Y CB -0.216 38.243 38.460 -0.001 0.000 1.026 393 Y HN -0.129 nan 8.280 nan 0.000 0.549 394 Y N 0.147 120.548 120.300 0.169 0.000 2.598 394 Y HA 0.520 5.070 4.550 -0.000 0.000 0.340 394 Y C -0.317 175.615 175.900 0.054 0.000 1.038 394 Y CA -2.023 56.138 58.100 0.101 0.000 1.100 394 Y CB 1.670 40.184 38.460 0.091 0.000 1.281 394 Y HN -0.343 nan 8.280 nan 0.000 0.488 395 K N 1.833 122.352 120.400 0.199 0.000 2.464 395 K HA 0.504 4.824 4.320 -0.000 0.000 0.253 395 K C -1.271 175.384 176.600 0.092 0.000 0.933 395 K CA -0.811 55.544 56.287 0.113 0.000 0.801 395 K CB 1.918 34.460 32.500 0.070 0.000 1.271 395 K HN 0.838 nan 8.250 nan 0.000 0.430 396 M N 3.834 123.476 119.600 0.069 0.000 2.246 396 M HA 0.035 4.515 4.480 -0.000 0.000 0.350 396 M C 0.072 176.395 176.300 0.039 0.000 1.406 396 M CA 0.250 55.577 55.300 0.046 0.000 1.089 396 M CB 0.761 33.393 32.600 0.052 0.000 1.782 396 M HN 0.681 nan 8.290 nan 0.000 0.457 397 Q N 3.113 122.929 119.800 0.026 0.000 2.395 397 Q HA 0.170 4.510 4.340 -0.000 0.000 0.271 397 Q C -0.788 175.226 176.000 0.022 0.000 1.026 397 Q CA 0.492 56.308 55.803 0.022 0.000 0.900 397 Q CB 0.682 29.427 28.738 0.012 0.000 1.266 397 Q HN 0.779 nan 8.270 nan 0.000 0.430 398 T N 0.780 115.347 114.554 0.020 0.000 2.883 398 T HA 0.656 5.006 4.350 -0.000 0.000 0.296 398 T C -1.017 173.692 174.700 0.014 0.000 1.117 398 T CA -1.135 60.977 62.100 0.020 0.000 1.006 398 T CB 1.454 70.336 68.868 0.022 0.000 1.191 398 T HN 0.806 nan 8.240 nan 0.000 0.508 405 S N 1.645 117.352 115.700 0.012 0.000 2.580 405 S HA 0.585 5.055 4.470 -0.000 0.000 0.274 405 S C 0.337 174.946 174.600 0.015 0.000 1.329 405 S CA -0.400 57.810 58.200 0.018 0.000 1.036 405 S CB 0.395 63.608 63.200 0.021 0.000 0.919 405 S HN 0.406 nan 8.310 nan 0.000 0.515 406 E N 1.405 121.616 120.200 0.019 0.000 2.259 406 E HA 0.536 4.885 4.350 -0.000 0.000 0.281 406 E C -0.104 176.513 176.600 0.029 0.000 1.027 406 E CA -0.098 56.320 56.400 0.029 0.000 0.838 406 E CB 1.155 30.875 29.700 0.032 0.000 1.066 406 E HN 0.766 nan 8.360 nan 0.000 0.401 407 Q N 1.080 120.905 119.800 0.040 0.000 3.990 407 Q HA 0.403 4.743 4.340 -0.000 0.000 0.175 407 Q C 0.319 176.371 176.000 0.086 0.000 0.875 407 Q CA -0.063 55.761 55.803 0.035 0.000 0.761 407 Q CB 0.176 28.907 28.738 -0.012 0.000 1.491 407 Q HN 0.607 nan 8.270 nan 0.000 0.457 408 G N 0.175 109.068 108.800 0.155 0.000 3.523 408 G HA2 0.453 4.413 3.960 -0.000 0.000 0.270 408 G HA3 0.453 4.413 3.960 -0.000 0.000 0.270 408 G C 0.173 175.317 174.900 0.407 0.000 1.134 408 G CA 0.174 45.460 45.100 0.311 0.000 0.825 408 G HN 0.682 nan 8.290 nan 0.000 0.534 409 V N 1.038 121.070 119.914 0.195 0.000 2.461 409 V HA 0.398 4.518 4.120 -0.000 0.000 0.275 409 V C -0.833 175.303 176.094 0.069 0.000 1.047 409 V CA -0.488 61.902 62.300 0.151 0.000 0.955 409 V CB 0.463 32.317 31.823 0.052 0.000 0.988 409 V HN 0.285 nan 8.190 nan 0.000 0.471 410 Y N 2.376 122.713 120.300 0.060 0.000 2.329 410 Y HA 0.513 5.063 4.550 -0.000 0.000 0.328 410 Y C 0.548 176.596 175.900 0.246 0.000 0.992 410 Y CA -0.823 57.359 58.100 0.138 0.000 1.151 410 Y CB 2.168 40.692 38.460 0.106 0.000 1.150 410 Y HN 0.726 nan 8.280 nan 0.000 0.450 411 T N -1.215 113.535 114.554 0.327 0.000 2.929 411 T HA 0.358 4.708 4.350 -0.000 0.000 0.284 411 T C -0.379 174.443 174.700 0.203 0.000 1.014 411 T CA -0.822 61.440 62.100 0.269 0.000 1.051 411 T CB 1.417 70.342 68.868 0.096 0.000 1.028 411 T HN 0.764 nan 8.240 nan 0.000 0.485 412 c N 5.156 123.709 118.600 -0.079 0.000 2.256 412 c HA 0.618 5.188 4.570 -0.000 0.000 0.333 412 c C 1.129 175.130 174.090 -0.148 0.000 1.183 412 c CA -0.130 55.924 56.329 -0.459 0.000 1.692 412 c CB -1.902 40.015 42.510 -0.988 0.000 2.274 412 c HN 1.107 nan 8.230 nan 0.000 0.509 413 T N 2.969 117.488 114.554 -0.057 0.000 2.824 413 T HA 0.499 4.849 4.350 -0.000 0.000 0.277 413 T C 1.412 176.184 174.700 0.120 0.000 0.975 413 T CA 0.011 62.166 62.100 0.092 0.000 0.966 413 T CB 1.232 70.130 68.868 0.051 0.000 1.054 413 T HN 1.025 nan 8.240 nan 0.000 0.533 414 A N 0.197 123.094 122.820 0.130 0.000 1.997 414 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 414 A C 2.246 179.732 177.584 -0.164 0.000 1.172 414 A CA 1.867 53.796 52.037 -0.181 0.000 0.645 414 A CB -1.151 17.774 19.000 -0.124 0.000 0.813 414 A HN 0.915 nan 8.150 nan 0.000 0.454 415 Q N -1.467 118.283 119.800 -0.082 0.000 2.482 415 Q HA 0.248 4.588 4.340 -0.000 0.000 0.209 415 Q C 1.097 177.039 176.000 -0.096 0.000 0.961 415 Q CA 0.312 56.068 55.803 -0.078 0.000 0.945 415 Q CB -0.150 28.562 28.738 -0.044 0.000 1.012 415 Q HN 0.897 nan 8.270 nan 0.000 0.515 416 G N 2.101 110.823 108.800 -0.129 0.000 2.249 416 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 416 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 416 G C 0.072 174.870 174.900 -0.171 0.000 1.036 416 G CA 0.688 45.688 45.100 -0.167 0.000 0.824 416 G HN 0.499 nan 8.290 nan 0.000 0.504 417 I N -4.923 115.559 120.570 -0.147 0.000 2.647 417 I HA 0.666 4.836 4.170 -0.000 0.000 0.295 417 I C 0.050 176.121 176.117 -0.077 0.000 1.078 417 I CA -2.259 58.978 61.300 -0.105 0.000 1.048 417 I CB 1.210 39.212 38.000 0.004 0.000 1.239 417 I HN -0.011 nan 8.210 nan 0.000 0.421 418 W N 4.860 126.194 121.300 0.057 0.000 2.322 418 W HA 0.363 5.023 4.660 -0.000 0.000 0.328 418 W C 0.023 176.659 176.519 0.196 0.000 1.395 418 W CA -0.004 57.409 57.345 0.113 0.000 1.267 418 W CB 0.473 29.980 29.460 0.078 0.000 1.259 418 W HN 0.300 nan 8.180 nan 0.000 0.560 419 K N 2.712 123.367 120.400 0.425 0.000 2.498 419 K HA 0.205 4.525 4.320 -0.000 0.000 0.254 419 K C -0.935 175.638 176.600 -0.045 0.000 0.933 419 K CA -1.148 55.269 56.287 0.215 0.000 0.806 419 K CB 2.322 34.880 32.500 0.098 0.000 1.301 419 K HN 0.390 nan 8.250 nan 0.000 0.432 420 N N 1.584 120.046 118.700 -0.398 0.000 2.456 420 N HA 0.059 4.798 4.740 -0.000 0.000 0.288 420 N C 0.895 176.262 175.510 -0.239 0.000 1.059 420 N CA 0.589 53.283 53.050 -0.594 0.000 0.946 420 N CB 1.577 39.494 38.487 -0.951 0.000 1.150 420 N HN 0.780 nan 8.380 nan 0.000 0.479 421 E N 2.686 122.789 120.200 -0.162 0.000 2.019 421 E HA -0.342 4.008 4.350 -0.000 0.000 0.208 421 E C 1.923 178.478 176.600 -0.075 0.000 1.030 421 E CA 2.992 59.341 56.400 -0.084 0.000 0.856 421 E CB -1.720 27.946 29.700 -0.057 0.000 0.781 421 E HN 0.861 nan 8.360 nan 0.000 0.471 422 Q N -0.397 119.357 119.800 -0.078 0.000 1.967 422 Q HA -0.167 4.173 4.340 -0.000 0.000 0.210 422 Q C 2.687 178.653 176.000 -0.056 0.000 1.005 422 Q CA 4.119 59.889 55.803 -0.055 0.000 0.862 422 Q CB -1.488 27.224 28.738 -0.043 0.000 0.939 422 Q HN 1.078 nan 8.270 nan 0.000 0.417 423 K N -0.673 119.677 120.400 -0.083 0.000 2.228 423 K HA 0.431 4.751 4.320 -0.000 0.000 0.202 423 K C 1.996 178.590 176.600 -0.009 0.000 1.051 423 K CA 1.732 57.998 56.287 -0.034 0.000 0.960 423 K CB -0.914 31.588 32.500 0.003 0.000 0.743 423 K HN 2.046 nan 8.250 nan 0.000 0.458 424 G N -0.339 108.440 108.800 -0.035 0.000 2.481 424 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.230 424 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.230 424 G C 0.718 175.682 174.900 0.106 0.000 1.210 424 G CA 0.538 45.650 45.100 0.020 0.000 0.936 424 G HN 0.478 nan 8.290 nan 0.000 0.583 425 E N 0.611 120.882 120.200 0.120 0.000 2.216 425 E HA 0.091 4.441 4.350 -0.000 0.000 0.192 425 E C 1.058 177.764 176.600 0.177 0.000 0.988 425 E CA 1.044 57.549 56.400 0.174 0.000 0.834 425 E CB -0.044 29.721 29.700 0.108 0.000 0.772 425 E HN 0.329 nan 8.360 nan 0.000 0.479 426 K N 1.590 122.063 120.400 0.122 0.000 2.416 426 K HA 0.125 4.445 4.320 -0.000 0.000 0.283 426 K C 0.524 177.184 176.600 0.100 0.000 1.037 426 K CA 0.031 56.360 56.287 0.070 0.000 0.995 426 K CB -0.162 32.358 32.500 0.034 0.000 0.938 426 K HN 0.323 nan 8.250 nan 0.000 0.475 427 I N 0.432 120.963 120.570 -0.065 0.000 3.004 427 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 427 I C -2.009 173.975 176.117 -0.223 0.000 1.144 427 I CA -2.082 59.036 61.300 -0.302 0.000 1.353 427 I CB 0.172 37.825 38.000 -0.577 0.000 1.417 427 I HN 0.404 nan 8.210 nan 0.000 0.602 428 P HA 0.298 nan 4.420 nan 0.000 0.274 428 P C -1.279 175.900 177.300 -0.202 0.000 1.260 428 P CA -0.550 62.441 63.100 -0.181 0.000 0.793 428 P CB 0.413 32.017 31.700 -0.161 0.000 1.048 429 R N 0.073 120.505 120.500 -0.113 0.000 2.513 429 R HA 0.503 4.843 4.340 -0.000 0.000 0.301 429 R C -1.547 174.718 176.300 -0.059 0.000 0.968 429 R CA -0.515 55.528 56.100 -0.094 0.000 0.872 429 R CB 0.611 30.880 30.300 -0.052 0.000 1.177 429 R HN 0.482 nan 8.270 nan 0.000 0.444 430 c N 5.706 124.262 118.600 -0.072 0.000 2.330 430 c HA 0.531 5.101 4.570 -0.000 0.000 0.344 430 c C -0.157 174.003 174.090 0.117 0.000 1.273 430 c CA -0.634 55.693 56.329 -0.003 0.000 1.879 430 c CB 0.049 42.491 42.510 -0.113 0.000 2.376 430 c HN 0.644 nan 8.230 nan 0.000 0.534 431 L N 4.396 125.729 121.223 0.183 0.000 2.342 431 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 431 L C -2.338 174.650 176.870 0.196 0.000 1.008 431 L CA -1.952 52.999 54.840 0.185 0.000 0.818 431 L CB 1.483 43.594 42.059 0.087 0.000 1.296 431 L HN 0.292 nan 8.230 nan 0.000 0.427 432 P HA -0.015 nan 4.420 nan 0.000 0.266 432 P C -0.874 176.379 177.300 -0.078 0.000 1.193 432 P CA -0.022 62.991 63.100 -0.146 0.000 0.770 432 P CB 0.540 32.179 31.700 -0.102 0.000 0.836 433 V N 3.432 123.278 119.914 -0.113 0.000 2.417 433 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 433 V C 0.485 176.556 176.094 -0.039 0.000 1.024 433 V CA -0.407 61.869 62.300 -0.040 0.000 0.861 433 V CB 1.093 32.910 31.823 -0.010 0.000 0.985 433 V HN 0.818 nan 8.190 nan 0.000 0.436 434 C N 2.570 121.857 119.300 -0.021 0.000 2.365 434 C HA 0.882 5.342 4.460 -0.000 0.000 0.349 434 C C 1.429 176.415 174.990 -0.007 0.000 1.191 434 C CA 0.079 59.086 59.018 -0.019 0.000 2.114 434 C CB 0.348 28.078 27.740 -0.016 0.000 2.367 434 C HN 1.704 nan 8.230 nan 0.000 0.530 435 G N 1.902 110.698 108.800 -0.006 0.000 2.168 435 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 435 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 435 G C -0.013 174.891 174.900 0.006 0.000 0.997 435 G CA 0.594 45.694 45.100 -0.001 0.000 0.708 435 G HN 0.929 nan 8.290 nan 0.000 0.520 436 K N 0.974 121.382 120.400 0.014 0.000 2.682 436 K HA 0.307 4.627 4.320 -0.000 0.000 0.189 436 K C -2.382 174.243 176.600 0.042 0.000 1.062 436 K CA -1.412 54.890 56.287 0.025 0.000 0.997 436 K CB 1.405 33.921 32.500 0.026 0.000 1.405 436 K HN 0.176 nan 8.250 nan 0.000 0.588 437 P HA -0.031 nan 4.420 nan 0.000 0.271 437 P C 1.012 178.342 177.300 0.050 0.000 1.218 437 P CA -0.430 62.691 63.100 0.034 0.000 0.780 437 P CB 0.936 32.645 31.700 0.015 0.000 0.901 438 V N -1.014 118.943 119.914 0.071 0.000 2.788 438 V HA 0.085 4.205 4.120 -0.000 0.000 0.251 438 V C 0.771 176.893 176.094 0.046 0.000 1.068 438 V CA 1.255 63.603 62.300 0.081 0.000 1.090 438 V CB -0.811 31.096 31.823 0.140 0.000 0.710 438 V HN 0.432 nan 8.190 nan 0.000 0.467 439 N N 2.188 120.907 118.700 0.031 0.000 2.914 439 N HA 0.391 5.130 4.740 -0.000 0.000 0.304 439 N C -2.398 173.119 175.510 0.012 0.000 1.727 439 N CA -1.764 51.297 53.050 0.018 0.000 0.986 439 N CB 0.276 38.771 38.487 0.013 0.000 1.297 439 N HN 0.534 nan 8.380 nan 0.000 0.490 440 P HA 0.091 nan 4.420 nan 0.000 0.274 440 P C 0.990 178.294 177.300 0.005 0.000 1.237 440 P CA -0.406 62.699 63.100 0.008 0.000 0.793 440 P CB 1.713 33.419 31.700 0.010 0.000 0.977 441 V N 0.447 120.363 119.914 0.003 0.000 2.453 441 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 441 V C 1.275 177.370 176.094 0.002 0.000 1.048 441 V CA 1.730 64.032 62.300 0.002 0.000 1.049 441 V CB -0.801 31.023 31.823 0.000 0.000 0.672 441 V HN 0.756 nan 8.190 nan 0.000 0.457 442 E N 0.688 120.889 120.200 0.003 0.000 2.317 442 E HA 0.657 5.007 4.350 -0.000 0.000 0.270 442 E C -0.934 175.668 176.600 0.004 0.000 0.885 442 E CA -0.949 55.453 56.400 0.003 0.000 0.760 442 E CB 1.995 31.696 29.700 0.002 0.000 1.227 442 E HN 0.412 nan 8.360 nan 0.000 0.434 443 Q N 1.262 121.064 119.800 0.004 0.000 2.472 443 Q HA 0.372 4.712 4.340 -0.000 0.000 0.281 443 Q C -1.201 174.801 176.000 0.003 0.000 0.997 443 Q CA -1.233 54.573 55.803 0.004 0.000 0.828 443 Q CB 1.677 30.418 28.738 0.006 0.000 1.443 443 Q HN 0.689 nan 8.270 nan 0.000 0.390 444 R N 0.971 121.473 120.500 0.003 0.000 2.679 444 R HA 0.495 4.835 4.340 -0.000 0.000 0.269 444 R C -0.780 175.522 176.300 0.002 0.000 1.076 444 R CA -0.416 55.685 56.100 0.003 0.000 1.160 444 R CB 0.568 30.869 30.300 0.002 0.000 1.054 444 R HN 0.657 nan 8.270 nan 0.000 0.507 445 Q N 0.312 120.113 119.800 0.002 0.000 2.353 445 Q HA 0.212 4.552 4.340 -0.000 0.000 0.275 445 Q C -1.059 174.941 176.000 0.001 0.000 1.029 445 Q CA -0.846 54.958 55.803 0.002 0.000 0.848 445 Q CB 1.934 30.673 28.738 0.002 0.000 1.390 445 Q HN 0.744 nan 8.270 nan 0.000 0.401 446 R N 0.000 120.500 120.500 0.001 0.000 2.786 446 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 446 R CA 0.000 56.100 56.100 0.000 0.000 0.921 446 R CB 0.000 30.300 30.300 0.000 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535