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 3jv4_1_C DATA FIRST_RESID 278 DATA SEQUENCE TSELRICRIN KESGPCTGGE ELYLLCDKVQ KEDISVVFST ASWEGRADFS DATA SEQUENCE QADVHRQIAI VFKTPPYEDL EISEPVTVNV FLQRLTDGVC SEPLPFTYLP DATA SEQUENCE R 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 278 T HA 0.000 nan 4.350 nan 0.000 0.228 278 T C 0.000 174.700 174.700 0.001 0.000 1.109 278 T CA 0.000 62.100 62.100 0.001 0.000 1.349 278 T CB 0.000 68.869 68.868 0.002 0.000 0.612 279 S N 1.082 116.783 115.700 0.001 0.000 2.617 279 S HA 0.253 4.723 4.470 -0.000 0.000 0.269 279 S C 1.344 175.947 174.600 0.004 0.000 1.292 279 S CA -0.624 57.577 58.200 0.001 0.000 1.010 279 S CB 1.294 64.494 63.200 -0.001 0.000 0.944 279 S HN 0.814 nan 8.310 nan 0.000 0.536 280 E N 0.659 120.862 120.200 0.005 0.000 2.086 280 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 280 E C 0.462 177.068 176.600 0.010 0.000 1.012 280 E CA 1.272 57.676 56.400 0.007 0.000 0.812 280 E CB -0.309 29.395 29.700 0.007 0.000 0.743 280 E HN 0.604 nan 8.360 nan 0.000 0.453 281 L N -0.814 120.418 121.223 0.014 0.000 2.329 281 L HA 0.654 4.994 4.340 -0.000 0.000 0.279 281 L C -0.142 176.739 176.870 0.019 0.000 1.014 281 L CA -1.034 53.816 54.840 0.017 0.000 0.814 281 L CB 1.991 44.064 42.059 0.024 0.000 1.257 281 L HN -0.136 nan 8.230 nan 0.000 0.424 282 R N 3.064 123.572 120.500 0.015 0.000 2.799 282 R HA 0.780 5.120 4.340 -0.000 0.000 0.270 282 R C -1.678 174.628 176.300 0.010 0.000 1.010 282 R CA -0.965 55.145 56.100 0.015 0.000 0.916 282 R CB 2.011 32.319 30.300 0.013 0.000 1.228 282 R HN 0.751 nan 8.270 nan 0.000 0.469 283 I N 1.730 122.307 120.570 0.011 0.000 2.382 283 I HA 0.264 4.434 4.170 -0.000 0.000 0.285 283 I C 0.584 176.710 176.117 0.016 0.000 1.007 283 I CA -1.050 60.254 61.300 0.007 0.000 1.142 283 I CB 1.624 39.621 38.000 -0.004 0.000 1.289 283 I HN 0.697 nan 8.210 nan 0.000 0.453 284 C N 4.407 123.719 119.300 0.020 0.000 2.450 284 C HA 0.027 4.487 4.460 -0.000 0.000 0.279 284 C C 1.291 176.298 174.990 0.028 0.000 1.335 284 C CA 0.539 59.571 59.018 0.023 0.000 1.749 284 C CB -1.080 26.675 27.740 0.025 0.000 1.963 284 C HN 0.867 nan 8.230 nan 0.000 0.501 285 R N -0.958 119.564 120.500 0.036 0.000 2.829 285 R HA 0.545 4.885 4.340 -0.000 0.000 0.283 285 R C -2.083 174.255 176.300 0.063 0.000 1.013 285 R CA -0.702 55.424 56.100 0.043 0.000 0.848 285 R CB 0.355 30.678 30.300 0.039 0.000 1.291 285 R HN 0.211 nan 8.270 nan 0.000 0.496 286 I N 1.543 122.155 120.570 0.070 0.000 2.619 286 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 286 I C 0.663 176.824 176.117 0.074 0.000 1.100 286 I CA -1.215 60.144 61.300 0.098 0.000 1.043 286 I CB 2.229 40.303 38.000 0.122 0.000 1.239 286 I HN 0.826 nan 8.210 nan 0.000 0.420 287 N N 3.878 122.614 118.700 0.059 0.000 2.519 287 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 287 N C -0.025 175.489 175.510 0.006 0.000 1.062 287 N CA 1.031 54.083 53.050 0.004 0.000 0.910 287 N CB 0.172 38.617 38.487 -0.070 0.000 0.958 287 N HN 0.503 nan 8.380 nan 0.000 0.445 288 K N -0.238 120.198 120.400 0.060 0.000 2.527 288 K HA 0.142 4.462 4.320 -0.000 0.000 0.260 288 K C -0.265 176.431 176.600 0.159 0.000 0.937 288 K CA -0.325 56.012 56.287 0.085 0.000 0.826 288 K CB 2.110 34.670 32.500 0.100 0.000 1.359 288 K HN 0.253 nan 8.250 nan 0.000 0.434 289 E N -0.552 119.673 120.200 0.041 0.000 2.526 289 E HA 0.099 4.449 4.350 -0.000 0.000 0.208 289 E C -0.274 176.078 176.600 -0.412 0.000 0.997 289 E CA -0.276 56.091 56.400 -0.054 0.000 0.961 289 E CB 0.718 30.382 29.700 -0.059 0.000 1.030 289 E HN 0.410 nan 8.360 nan 0.000 0.483 290 S N -0.638 114.819 115.700 -0.404 0.000 2.537 290 S HA 0.763 5.233 4.470 -0.000 0.000 0.271 290 S C -0.261 174.173 174.600 -0.277 0.000 1.148 290 S CA -0.454 57.384 58.200 -0.603 0.000 0.868 290 S CB 1.898 64.903 63.200 -0.324 0.000 1.115 290 S HN 0.258 nan 8.310 nan 0.000 0.461 291 G N 0.502 109.164 108.800 -0.230 0.000 2.645 291 G HA2 0.785 4.745 3.960 -0.000 0.000 0.292 291 G HA3 0.785 4.745 3.960 -0.000 0.000 0.292 291 G C -3.520 171.417 174.900 0.063 0.000 1.415 291 G CA -1.365 43.763 45.100 0.047 0.000 0.785 291 G HN 0.614 nan 8.290 nan 0.000 0.483 292 P HA 0.164 nan 4.420 nan 0.000 0.276 292 P C 1.494 178.950 177.300 0.260 0.000 1.235 292 P CA -0.174 63.003 63.100 0.128 0.000 0.772 292 P CB 1.173 32.927 31.700 0.091 0.000 0.871 293 C N 1.239 120.712 119.300 0.289 0.000 2.421 293 C HA -0.075 4.385 4.460 -0.000 0.000 0.296 293 C C 2.176 177.328 174.990 0.270 0.000 1.470 293 C CA 1.061 60.322 59.018 0.406 0.000 1.779 293 C CB -2.609 25.195 27.740 0.106 0.000 1.715 293 C HN 0.654 nan 8.230 nan 0.000 0.564 294 T N -2.060 112.613 114.554 0.198 0.000 3.023 294 T HA 0.390 4.740 4.350 -0.000 0.000 0.266 294 T C 1.292 176.085 174.700 0.155 0.000 1.093 294 T CA 0.996 63.175 62.100 0.132 0.000 1.129 294 T CB -0.829 68.091 68.868 0.087 0.000 0.899 294 T HN 1.966 nan 8.240 nan 0.000 0.491 295 G N 0.077 109.007 108.800 0.217 0.000 2.880 295 G HA2 0.310 4.270 3.960 -0.000 0.000 0.617 295 G HA3 0.310 4.270 3.960 -0.000 0.000 0.617 295 G C 0.617 175.574 174.900 0.094 0.000 1.493 295 G CA -0.187 45.020 45.100 0.179 0.000 0.916 295 G HN 1.690 nan 8.290 nan 0.000 0.553 296 G N -0.991 107.843 108.800 0.057 0.000 2.192 296 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.193 296 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.193 296 G C 0.264 175.175 174.900 0.017 0.000 0.999 296 G CA 1.152 46.275 45.100 0.038 0.000 0.659 296 G HN 1.342 nan 8.290 nan 0.000 0.503 297 E N 0.856 121.063 120.200 0.010 0.000 2.354 297 E HA 0.447 4.797 4.350 -0.000 0.000 0.269 297 E C 0.051 176.600 176.600 -0.084 0.000 1.036 297 E CA -0.417 55.974 56.400 -0.016 0.000 0.876 297 E CB 0.504 30.213 29.700 0.016 0.000 1.009 297 E HN 0.363 nan 8.360 nan 0.000 0.416 298 E N 4.827 124.973 120.200 -0.091 0.000 2.227 298 E HA 0.308 4.657 4.350 -0.000 0.000 0.282 298 E C -0.924 175.546 176.600 -0.215 0.000 1.015 298 E CA -0.421 55.894 56.400 -0.142 0.000 0.823 298 E CB 0.618 30.292 29.700 -0.045 0.000 1.081 298 E HN 0.411 nan 8.360 nan 0.000 0.396 299 L N 3.412 124.378 121.223 -0.427 0.000 2.303 299 L HA 0.539 4.879 4.340 -0.000 0.000 0.256 299 L C -0.869 175.910 176.870 -0.152 0.000 1.034 299 L CA -1.205 53.396 54.840 -0.398 0.000 0.832 299 L CB 1.639 43.322 42.059 -0.627 0.000 1.403 299 L HN 0.623 nan 8.230 nan 0.000 0.419 300 Y N 1.617 121.763 120.300 -0.257 0.000 2.446 300 Y HA 0.633 5.183 4.550 -0.000 0.000 0.345 300 Y C -0.615 175.303 175.900 0.030 0.000 0.984 300 Y CA -1.221 56.822 58.100 -0.094 0.000 1.058 300 Y CB 2.707 41.129 38.460 -0.064 0.000 1.220 300 Y HN 0.351 nan 8.280 nan 0.000 0.455 301 L N 3.229 124.589 121.223 0.228 0.000 2.431 301 L HA 0.668 5.008 4.340 -0.000 0.000 0.266 301 L C -2.116 174.808 176.870 0.089 0.000 0.978 301 L CA -1.002 53.942 54.840 0.172 0.000 0.822 301 L CB 1.520 43.696 42.059 0.196 0.000 1.310 301 L HN 0.511 nan 8.230 nan 0.000 0.409 302 L N 4.025 125.292 121.223 0.074 0.000 2.309 302 L HA 0.873 5.213 4.340 -0.000 0.000 0.282 302 L C -0.152 176.738 176.870 0.033 0.000 1.036 302 L CA -0.548 54.325 54.840 0.055 0.000 0.806 302 L CB 1.571 43.667 42.059 0.062 0.000 1.220 302 L HN 1.051 nan 8.230 nan 0.000 0.429 303 C N -1.262 118.052 119.300 0.023 0.000 3.332 303 C HA 0.556 5.016 4.460 -0.000 0.000 0.329 303 C C -0.882 174.115 174.990 0.011 0.000 1.434 303 C CA -1.162 57.862 59.018 0.011 0.000 1.314 303 C CB 1.565 29.302 27.740 -0.005 0.000 1.664 303 C HN 0.659 nan 8.230 nan 0.000 0.457 304 D N 0.953 121.358 120.400 0.008 0.000 2.339 304 D HA 0.281 4.921 4.640 -0.000 0.000 0.245 304 D C -0.041 176.262 176.300 0.005 0.000 1.115 304 D CA 0.154 54.158 54.000 0.007 0.000 0.917 304 D CB 0.681 41.486 40.800 0.008 0.000 1.192 304 D HN 0.756 nan 8.370 nan 0.000 0.428 305 K N 0.472 120.873 120.400 0.002 0.000 2.490 305 K HA -0.045 4.275 4.320 -0.000 0.000 0.264 305 K C -1.164 175.438 176.600 0.004 0.000 1.027 305 K CA 0.554 56.840 56.287 -0.001 0.000 1.139 305 K CB 0.007 32.505 32.500 -0.003 0.000 0.792 305 K HN 0.172 nan 8.250 nan 0.000 0.479 306 V N 3.356 123.273 119.914 0.006 0.000 2.888 306 V HA 0.154 4.274 4.120 -0.000 0.000 0.309 306 V C -0.861 175.243 176.094 0.017 0.000 1.114 306 V CA -1.090 61.219 62.300 0.015 0.000 0.940 306 V CB 1.776 33.613 31.823 0.024 0.000 1.021 306 V HN 0.661 nan 8.190 nan 0.000 0.426 307 Q N 2.739 122.550 119.800 0.018 0.000 2.323 307 Q HA 0.235 4.575 4.340 -0.000 0.000 0.257 307 Q C 1.392 177.407 176.000 0.026 0.000 1.022 307 Q CA 0.059 55.871 55.803 0.015 0.000 0.919 307 Q CB 1.139 29.882 28.738 0.009 0.000 1.220 307 Q HN 0.809 nan 8.270 nan 0.000 0.427 308 K N 3.559 123.977 120.400 0.029 0.000 2.242 308 K HA -0.299 4.021 4.320 -0.000 0.000 0.206 308 K C 0.792 177.406 176.600 0.024 0.000 1.045 308 K CA 2.028 58.342 56.287 0.045 0.000 0.930 308 K CB 0.126 32.647 32.500 0.035 0.000 0.726 308 K HN 0.660 nan 8.250 nan 0.000 0.462 309 E N 0.979 121.182 120.200 0.006 0.000 2.030 309 E HA -0.134 4.216 4.350 -0.000 0.000 0.189 309 E C 0.280 176.871 176.600 -0.015 0.000 0.974 309 E CA 0.768 57.159 56.400 -0.014 0.000 0.807 309 E CB -0.694 28.998 29.700 -0.014 0.000 0.771 309 E HN 0.279 nan 8.360 nan 0.000 0.451 310 D N 0.950 121.350 120.400 -0.000 0.000 2.483 310 D HA 0.412 5.052 4.640 -0.000 0.000 0.220 310 D C -0.860 175.453 176.300 0.022 0.000 1.173 310 D CA -0.307 53.695 54.000 0.004 0.000 0.964 310 D CB -0.424 40.379 40.800 0.005 0.000 1.046 310 D HN 0.114 nan 8.370 nan 0.000 0.517 311 I N 1.478 122.065 120.570 0.028 0.000 2.558 311 I HA 0.230 4.400 4.170 -0.000 0.000 0.301 311 I C -1.944 174.238 176.117 0.108 0.000 1.879 311 I CA -0.146 61.195 61.300 0.067 0.000 0.959 311 I CB 1.181 39.237 38.000 0.094 0.000 1.541 311 I HN 0.270 nan 8.210 nan 0.000 0.576 312 S N 4.981 120.753 115.700 0.121 0.000 2.548 312 S HA 0.783 5.253 4.470 -0.000 0.000 0.278 312 S C -1.406 173.212 174.600 0.030 0.000 1.150 312 S CA -0.819 57.482 58.200 0.168 0.000 0.907 312 S CB 1.281 64.505 63.200 0.040 0.000 1.108 312 S HN 0.693 nan 8.310 nan 0.000 0.459 313 V N 2.531 122.443 119.914 -0.004 0.000 2.546 313 V HA 0.668 4.788 4.120 -0.000 0.000 0.284 313 V C -0.210 175.693 176.094 -0.319 0.000 1.050 313 V CA -0.377 61.716 62.300 -0.345 0.000 0.981 313 V CB 1.152 32.520 31.823 -0.760 0.000 0.990 313 V HN 0.835 nan 8.190 nan 0.000 0.474 314 V N 4.577 124.128 119.914 -0.605 0.000 2.841 314 V HA 0.538 4.658 4.120 -0.000 0.000 0.310 314 V C -0.974 174.823 176.094 -0.495 0.000 1.090 314 V CA -0.636 61.319 62.300 -0.576 0.000 0.930 314 V CB 2.039 33.371 31.823 -0.818 0.000 1.014 314 V HN 0.614 nan 8.190 nan 0.000 0.425 315 F N 2.486 122.217 119.950 -0.365 0.000 2.421 315 F HA 0.793 5.320 4.527 -0.000 0.000 0.337 315 F C 0.615 176.376 175.800 -0.065 0.000 1.105 315 F CA -0.604 57.369 58.000 -0.046 0.000 1.049 315 F CB 2.008 41.169 39.000 0.268 0.000 1.139 315 F HN 0.596 nan 8.300 nan 0.000 0.479 316 S N 0.391 116.299 115.700 0.347 0.000 2.607 316 S HA 0.935 5.405 4.470 -0.000 0.000 0.273 316 S C -0.484 174.355 174.600 0.397 0.000 1.148 316 S CA -0.384 57.974 58.200 0.263 0.000 0.833 316 S CB 2.346 65.740 63.200 0.323 0.000 1.130 316 S HN 0.719 nan 8.310 nan 0.000 0.470 317 T N -2.105 112.673 114.554 0.374 0.000 2.564 317 T HA 0.798 5.148 4.350 -0.000 0.000 0.265 317 T C 1.397 176.237 174.700 0.233 0.000 0.908 317 T CA -0.141 62.174 62.100 0.358 0.000 1.166 317 T CB 0.266 69.430 68.868 0.493 0.000 1.497 317 T HN 1.123 nan 8.240 nan 0.000 0.484 318 A N 1.197 124.144 122.820 0.211 0.000 1.835 318 A HA 0.109 4.429 4.320 -0.000 0.000 0.215 318 A C 2.307 179.972 177.584 0.135 0.000 1.199 318 A CA 2.450 54.572 52.037 0.142 0.000 0.615 318 A CB -1.294 17.779 19.000 0.123 0.000 0.838 318 A HN 1.384 nan 8.150 nan 0.000 0.444 319 S N -4.002 111.799 115.700 0.168 0.000 2.554 319 S HA 0.295 4.765 4.470 -0.000 0.000 0.226 319 S C -0.322 174.416 174.600 0.229 0.000 0.980 319 S CA -0.352 57.939 58.200 0.152 0.000 0.939 319 S CB -0.232 63.038 63.200 0.118 0.000 0.832 319 S HN 0.605 nan 8.310 nan 0.000 0.486 320 W N 1.362 122.699 121.300 0.062 0.000 2.864 320 W HA 0.738 5.398 4.660 -0.000 0.000 0.343 320 W C -1.287 175.306 176.519 0.123 0.000 1.109 320 W CA -0.726 56.651 57.345 0.054 0.000 1.192 320 W CB 1.453 30.905 29.460 -0.013 0.000 1.426 320 W HN 0.105 nan 8.180 nan 0.000 0.529 321 E N 2.334 121.748 120.200 -1.309 0.000 2.290 321 E HA 0.603 4.953 4.350 -0.000 0.000 0.274 321 E C -0.988 174.718 176.600 -1.491 0.000 0.889 321 E CA -0.814 54.897 56.400 -1.148 0.000 0.760 321 E CB 1.740 31.200 29.700 -0.400 0.000 1.206 321 E HN 0.679 nan 8.360 nan 0.000 0.419 322 G N 3.221 111.311 108.800 -1.183 0.000 2.687 322 G HA2 0.352 4.312 3.960 -0.000 0.000 0.301 322 G HA3 0.352 4.312 3.960 -0.000 0.000 0.301 322 G C -1.125 173.661 174.900 -0.189 0.000 1.416 322 G CA -0.642 44.184 45.100 -0.457 0.000 1.005 322 G HN 0.336 nan 8.290 nan 0.000 0.509 323 R N 1.443 121.886 120.500 -0.094 0.000 2.265 323 R HA 0.538 4.878 4.340 -0.000 0.000 0.314 323 R C 0.601 176.879 176.300 -0.036 0.000 1.053 323 R CA -0.262 55.798 56.100 -0.068 0.000 0.931 323 R CB 1.331 31.605 30.300 -0.043 0.000 1.024 323 R HN 0.660 nan 8.270 nan 0.000 0.457 324 A N 2.796 125.594 122.820 -0.036 0.000 2.406 324 A HA 0.022 4.342 4.320 -0.000 0.000 0.243 324 A C -0.184 177.517 177.584 0.194 0.000 1.082 324 A CA -0.258 51.792 52.037 0.022 0.000 0.786 324 A CB 0.401 19.403 19.000 0.003 0.000 1.029 324 A HN 0.704 nan 8.150 nan 0.000 0.495 325 D N 0.165 120.707 120.400 0.236 0.000 2.232 325 D HA 0.595 5.235 4.640 -0.000 0.000 0.242 325 D C -0.771 175.786 176.300 0.428 0.000 1.093 325 D CA -0.031 54.107 54.000 0.230 0.000 0.845 325 D CB 0.357 41.231 40.800 0.124 0.000 1.124 325 D HN 0.555 nan 8.370 nan 0.000 0.467 326 F N 0.152 120.136 119.950 0.056 0.000 2.829 326 F HA 0.463 4.990 4.527 -0.000 0.000 0.319 326 F C -1.588 174.229 175.800 0.028 0.000 1.153 326 F CA -1.141 56.896 58.000 0.062 0.000 0.912 326 F CB 0.169 39.237 39.000 0.113 0.000 1.292 326 F HN 0.211 nan 8.300 nan 0.000 0.447 327 S N 0.386 116.089 115.700 0.005 0.000 2.648 327 S HA 0.418 4.888 4.470 -0.000 0.000 0.305 327 S C 0.295 174.868 174.600 -0.044 0.000 1.094 327 S CA -0.471 57.646 58.200 -0.139 0.000 0.983 327 S CB 2.065 65.239 63.200 -0.044 0.000 1.101 327 S HN 0.889 nan 8.310 nan 0.000 0.514 328 Q N 0.505 120.253 119.800 -0.086 0.000 2.096 328 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 328 Q C 2.379 178.416 176.000 0.061 0.000 0.993 328 Q CA 2.008 57.807 55.803 -0.007 0.000 0.862 328 Q CB -0.717 28.005 28.738 -0.028 0.000 0.915 328 Q HN 0.932 nan 8.270 nan 0.000 0.416 329 A N 1.035 123.883 122.820 0.047 0.000 2.019 329 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 329 A C 1.432 179.070 177.584 0.089 0.000 1.164 329 A CA 1.473 53.544 52.037 0.058 0.000 0.644 329 A CB -0.280 18.744 19.000 0.040 0.000 0.805 329 A HN 0.275 nan 8.150 nan 0.000 0.449 330 D N -0.368 120.115 120.400 0.138 0.000 2.378 330 D HA 0.035 4.675 4.640 -0.000 0.000 0.227 330 D C -0.087 176.294 176.300 0.136 0.000 1.012 330 D CA 0.440 54.530 54.000 0.150 0.000 0.905 330 D CB 0.055 41.009 40.800 0.256 0.000 0.895 330 D HN 0.168 nan 8.370 nan 0.000 0.532 331 V N 1.334 121.344 119.914 0.160 0.000 2.364 331 V HA 0.012 4.132 4.120 -0.000 0.000 0.272 331 V C -0.046 176.108 176.094 0.100 0.000 1.036 331 V CA -0.598 61.776 62.300 0.123 0.000 0.880 331 V CB 1.051 32.962 31.823 0.147 0.000 0.991 331 V HN 0.065 nan 8.190 nan 0.000 0.460 332 H N 7.101 126.154 119.070 -0.029 0.000 2.911 332 H HA 0.315 4.871 4.556 -0.000 0.000 0.273 332 H C 0.849 176.169 175.328 -0.014 0.000 1.157 332 H CA -0.409 55.620 56.048 -0.031 0.000 1.402 332 H CB -0.158 29.567 29.762 -0.062 0.000 1.463 332 H HN 0.549 nan 8.280 nan 0.000 0.475 333 R N 4.372 124.665 120.500 -0.345 0.000 3.405 333 R HA -0.309 4.031 4.340 -0.000 0.000 0.258 333 R C 0.183 176.396 176.300 -0.144 0.000 1.030 333 R CA 1.059 56.983 56.100 -0.294 0.000 0.691 333 R CB -2.352 27.660 30.300 -0.480 0.000 1.093 333 R HN 1.031 nan 8.270 nan 0.000 0.448 334 Q N -2.476 117.282 119.800 -0.069 0.000 2.284 334 Q HA -0.263 4.077 4.340 -0.000 0.000 0.205 334 Q C 0.783 176.774 176.000 -0.015 0.000 0.682 334 Q CA 1.886 57.673 55.803 -0.027 0.000 1.401 334 Q CB -1.146 27.576 28.738 -0.027 0.000 1.643 334 Q HN 0.675 nan 8.270 nan 0.000 0.717 335 I N -4.574 115.988 120.570 -0.014 0.000 4.154 335 I HA 0.652 4.821 4.170 -0.000 0.000 0.334 335 I C 0.335 176.476 176.117 0.040 0.000 1.371 335 I CA 0.169 61.477 61.300 0.014 0.000 1.110 335 I CB 1.157 39.167 38.000 0.016 0.000 1.085 335 I HN 0.141 nan 8.210 nan 0.000 0.398 336 A N 1.019 123.868 122.820 0.047 0.000 2.594 336 A HA 0.891 5.211 4.320 -0.000 0.000 0.295 336 A C -1.350 176.227 177.584 -0.013 0.000 1.071 336 A CA -0.438 51.619 52.037 0.034 0.000 0.685 336 A CB 1.376 20.415 19.000 0.064 0.000 1.285 336 A HN 0.161 nan 8.150 nan 0.000 0.405 337 I N 1.677 122.208 120.570 -0.064 0.000 2.529 337 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 337 I C -0.900 175.153 176.117 -0.107 0.000 1.088 337 I CA -0.803 60.413 61.300 -0.139 0.000 1.062 337 I CB 1.974 39.785 38.000 -0.315 0.000 1.218 337 I HN 0.313 nan 8.210 nan 0.000 0.442 338 V N 7.280 127.073 119.914 -0.201 0.000 2.408 338 V HA 0.375 4.495 4.120 -0.000 0.000 0.267 338 V C -0.239 175.846 176.094 -0.014 0.000 1.047 338 V CA -0.065 62.094 62.300 -0.235 0.000 0.937 338 V CB 0.260 31.842 31.823 -0.401 0.000 0.999 338 V HN 0.567 nan 8.190 nan 0.000 0.472 339 F N 2.950 122.817 119.950 -0.138 0.000 2.650 339 F HA 0.763 5.290 4.527 -0.000 0.000 0.320 339 F C -0.628 175.174 175.800 0.002 0.000 1.091 339 F CA -1.470 56.481 58.000 -0.082 0.000 0.962 339 F CB 1.742 40.557 39.000 -0.308 0.000 1.363 339 F HN 0.114 nan 8.300 nan 0.000 0.482 340 K N 1.727 122.225 120.400 0.164 0.000 2.235 340 K HA 0.345 4.665 4.320 -0.000 0.000 0.266 340 K C -0.596 176.055 176.600 0.085 0.000 0.980 340 K CA -0.749 55.557 56.287 0.031 0.000 0.849 340 K CB 1.847 34.385 32.500 0.064 0.000 1.098 340 K HN 0.894 nan 8.250 nan 0.000 0.445 341 T N 1.065 115.587 114.554 -0.053 0.000 2.934 341 T HA 0.093 4.443 4.350 -0.000 0.000 0.306 341 T C -1.986 172.621 174.700 -0.156 0.000 1.042 341 T CA -1.172 60.808 62.100 -0.201 0.000 1.145 341 T CB 0.233 68.986 68.868 -0.191 0.000 0.982 341 T HN 0.341 nan 8.240 nan 0.000 0.544 342 P HA 0.292 nan 4.420 nan 0.000 0.286 342 P C -2.553 174.845 177.300 0.164 0.000 1.269 342 P CA -2.027 61.051 63.100 -0.035 0.000 0.787 342 P CB 0.290 31.954 31.700 -0.059 0.000 0.920 343 P HA -0.060 nan 4.420 nan 0.000 0.265 343 P C -0.162 177.202 177.300 0.106 0.000 1.187 343 P CA 0.304 63.499 63.100 0.158 0.000 0.766 343 P CB 0.285 32.033 31.700 0.081 0.000 0.820 344 Y N 1.978 122.123 120.300 -0.258 0.000 2.296 344 Y HA -0.017 4.533 4.550 -0.000 0.000 0.343 344 Y C 2.018 177.482 175.900 -0.726 0.000 1.292 344 Y CA -0.037 57.556 58.100 -0.843 0.000 1.490 344 Y CB 0.473 38.245 38.460 -1.147 0.000 1.359 344 Y HN 0.555 nan 8.280 nan 0.000 0.599 345 E N 0.624 119.679 120.200 -1.909 0.000 2.028 345 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 345 E C -0.060 176.060 176.600 -0.801 0.000 0.984 345 E CA 0.931 56.563 56.400 -1.280 0.000 0.800 345 E CB -0.117 28.659 29.700 -1.539 0.000 0.758 345 E HN 0.672 nan 8.360 nan 0.000 0.448 346 D N 1.126 120.962 120.400 -0.940 0.000 2.517 346 D HA 0.020 4.660 4.640 -0.000 0.000 0.220 346 D C 0.053 176.316 176.300 -0.061 0.000 1.158 346 D CA -0.191 53.620 54.000 -0.316 0.000 0.992 346 D CB 0.411 41.125 40.800 -0.143 0.000 1.058 346 D HN 0.116 nan 8.370 nan 0.000 0.516 347 L N 2.788 123.956 121.223 -0.092 0.000 2.798 347 L HA 0.001 4.341 4.340 -0.000 0.000 0.254 347 L C 1.145 178.013 176.870 -0.002 0.000 1.176 347 L CA 0.749 55.576 54.840 -0.022 0.000 0.991 347 L CB -0.104 41.936 42.059 -0.033 0.000 1.225 347 L HN 0.206 nan 8.230 nan 0.000 0.420 348 E N -1.295 118.906 120.200 0.002 0.000 2.702 348 E HA 0.190 4.540 4.350 -0.000 0.000 0.225 348 E C 0.491 177.099 176.600 0.013 0.000 0.942 348 E CA -0.213 56.189 56.400 0.003 0.000 1.210 348 E CB 0.250 29.945 29.700 -0.010 0.000 1.143 348 E HN 0.361 nan 8.360 nan 0.000 0.544 349 I N 0.016 120.604 120.570 0.030 0.000 3.110 349 I HA -0.114 4.056 4.170 -0.000 0.000 0.305 349 I C 0.719 176.843 176.117 0.011 0.000 1.232 349 I CA 1.144 62.461 61.300 0.027 0.000 1.431 349 I CB 0.823 38.834 38.000 0.017 0.000 1.320 349 I HN 0.054 nan 8.210 nan 0.000 0.583 350 S N 2.040 117.745 115.700 0.008 0.000 2.730 350 S HA 0.438 4.908 4.470 -0.000 0.000 0.244 350 S C 0.010 174.610 174.600 -0.000 0.000 1.022 350 S CA -0.534 57.668 58.200 0.004 0.000 1.014 350 S CB 0.065 63.267 63.200 0.004 0.000 0.963 350 S HN 0.805 nan 8.310 nan 0.000 0.540 351 E N 1.090 121.288 120.200 -0.004 0.000 2.388 351 E HA 0.372 4.722 4.350 -0.000 0.000 0.280 351 E C -3.302 173.286 176.600 -0.020 0.000 1.019 351 E CA -1.922 54.473 56.400 -0.009 0.000 0.806 351 E CB 1.361 31.059 29.700 -0.003 0.000 1.246 351 E HN -0.110 nan 8.360 nan 0.000 0.443 352 P HA -0.023 nan 4.420 nan 0.000 0.253 352 P C -0.495 176.784 177.300 -0.035 0.000 1.170 352 P CA 0.330 63.407 63.100 -0.038 0.000 0.806 352 P CB 0.130 31.806 31.700 -0.040 0.000 0.775 353 V N 5.142 125.022 119.914 -0.057 0.000 2.304 353 V HA 0.125 4.245 4.120 -0.000 0.000 0.269 353 V C 0.674 176.770 176.094 0.004 0.000 1.036 353 V CA -0.132 62.133 62.300 -0.058 0.000 0.840 353 V CB 0.835 32.528 31.823 -0.216 0.000 1.036 353 V HN 0.396 nan 8.190 nan 0.000 0.466 354 T N 5.408 119.984 114.554 0.035 0.000 2.869 354 T HA 0.487 4.837 4.350 -0.000 0.000 0.295 354 T C 0.165 174.966 174.700 0.169 0.000 0.987 354 T CA -0.051 62.089 62.100 0.066 0.000 1.109 354 T CB 1.395 70.281 68.868 0.031 0.000 0.932 354 T HN 0.683 nan 8.240 nan 0.000 0.518 355 V N 1.586 121.656 119.914 0.260 0.000 3.139 355 V HA 0.775 4.895 4.120 -0.000 0.000 0.310 355 V C -0.854 175.393 176.094 0.254 0.000 1.260 355 V CA -1.294 61.218 62.300 0.353 0.000 1.064 355 V CB 2.032 34.234 31.823 0.632 0.000 1.160 355 V HN 0.679 nan 8.190 nan 0.000 0.470 356 N N -0.322 118.535 118.700 0.261 0.000 2.362 356 N HA 0.743 5.483 4.740 -0.000 0.000 0.298 356 N C -1.164 174.405 175.510 0.098 0.000 1.048 356 N CA -0.358 52.803 53.050 0.185 0.000 0.858 356 N CB 1.926 40.546 38.487 0.221 0.000 1.218 356 N HN 0.668 nan 8.380 nan 0.000 0.488 357 V N 3.159 123.050 119.914 -0.038 0.000 2.444 357 V HA 0.639 4.759 4.120 -0.000 0.000 0.294 357 V C -1.211 174.831 176.094 -0.086 0.000 1.022 357 V CA -0.632 61.471 62.300 -0.329 0.000 0.850 357 V CB 0.070 31.544 31.823 -0.582 0.000 0.992 357 V HN 0.656 nan 8.190 nan 0.000 0.426 358 F N 4.044 123.898 119.950 -0.161 0.000 2.619 358 F HA 0.853 5.380 4.527 -0.000 0.000 0.308 358 F C -1.166 174.574 175.800 -0.100 0.000 1.097 358 F CA -1.351 56.585 58.000 -0.106 0.000 0.953 358 F CB 0.958 39.919 39.000 -0.065 0.000 1.287 358 F HN 0.239 nan 8.300 nan 0.000 0.446 359 L N 2.333 123.567 121.223 0.020 0.000 2.479 359 L HA 0.530 4.870 4.340 -0.000 0.000 0.248 359 L C -0.238 176.725 176.870 0.156 0.000 1.205 359 L CA -0.046 54.780 54.840 -0.023 0.000 0.817 359 L CB 0.550 42.603 42.059 -0.010 0.000 1.162 359 L HN 0.846 nan 8.230 nan 0.000 0.486 360 Q N 0.797 120.657 119.800 0.101 0.000 2.743 360 Q HA 0.171 4.511 4.340 -0.000 0.000 0.219 360 Q C -1.332 174.717 176.000 0.081 0.000 0.779 360 Q CA -0.645 55.248 55.803 0.149 0.000 1.089 360 Q CB 0.860 29.765 28.738 0.277 0.000 1.603 360 Q HN 0.718 nan 8.270 nan 0.000 0.511 361 R N 2.576 123.112 120.500 0.060 0.000 2.697 361 R HA 0.044 4.384 4.340 -0.000 0.000 0.265 361 R C 0.515 176.834 176.300 0.032 0.000 1.009 361 R CA -0.420 55.703 56.100 0.039 0.000 1.099 361 R CB 0.540 30.856 30.300 0.028 0.000 0.965 361 R HN 0.465 nan 8.270 nan 0.000 0.428 362 L N 1.945 123.178 121.223 0.017 0.000 2.313 362 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 362 L C 2.283 179.157 176.870 0.006 0.000 1.119 362 L CA 1.744 56.589 54.840 0.008 0.000 0.809 362 L CB -1.715 40.339 42.059 -0.008 0.000 0.933 362 L HN 0.961 nan 8.230 nan 0.000 0.449 363 T N -0.898 113.660 114.554 0.006 0.000 2.613 363 T HA -0.122 4.228 4.350 -0.000 0.000 0.248 363 T C 1.287 175.990 174.700 0.005 0.000 1.107 363 T CA 0.982 63.084 62.100 0.003 0.000 1.238 363 T CB -0.604 68.266 68.868 0.002 0.000 0.899 363 T HN 0.280 nan 8.240 nan 0.000 0.400 364 D N 0.997 121.401 120.400 0.006 0.000 2.340 364 D HA 0.243 4.883 4.640 -0.000 0.000 0.220 364 D C 1.642 177.946 176.300 0.007 0.000 1.039 364 D CA 0.607 54.610 54.000 0.005 0.000 0.866 364 D CB -0.821 39.980 40.800 0.003 0.000 0.913 364 D HN 0.837 nan 8.370 nan 0.000 0.523 365 G N -0.116 108.693 108.800 0.015 0.000 2.189 365 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 365 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 365 G C 0.406 175.321 174.900 0.024 0.000 0.975 365 G CA 0.325 45.438 45.100 0.022 0.000 0.644 365 G HN 0.439 nan 8.290 nan 0.000 0.537 366 V N 0.497 120.422 119.914 0.019 0.000 2.752 366 V HA 0.199 4.319 4.120 -0.000 0.000 0.306 366 V C 1.570 177.688 176.094 0.040 0.000 1.099 366 V CA 0.595 62.905 62.300 0.016 0.000 1.240 366 V CB 0.422 32.254 31.823 0.015 0.000 0.887 366 V HN 0.526 nan 8.190 nan 0.000 0.499 367 C N 3.080 122.393 119.300 0.022 0.000 2.942 367 C HA 0.905 5.365 4.460 -0.000 0.000 0.353 367 C C 0.586 175.612 174.990 0.060 0.000 2.933 367 C CA 0.139 59.196 59.018 0.066 0.000 1.840 367 C CB 1.682 29.383 27.740 -0.064 0.000 2.833 367 C HN 1.050 nan 8.230 nan 0.000 0.440 368 S N -0.331 115.414 115.700 0.076 0.000 2.547 368 S HA 0.382 4.852 4.470 -0.000 0.000 0.270 368 S C -1.686 172.942 174.600 0.048 0.000 1.150 368 S CA -0.483 57.751 58.200 0.057 0.000 0.850 368 S CB 0.887 64.129 63.200 0.070 0.000 1.118 368 S HN 0.617 nan 8.310 nan 0.000 0.461 369 E N 2.738 122.952 120.200 0.024 0.000 2.708 369 E HA 0.105 4.455 4.350 -0.000 0.000 0.260 369 E C -2.063 174.566 176.600 0.048 0.000 0.937 369 E CA -0.418 55.992 56.400 0.017 0.000 0.953 369 E CB -0.030 29.678 29.700 0.013 0.000 0.915 369 E HN 0.522 nan 8.360 nan 0.000 0.487 370 P HA 0.184 nan 4.420 nan 0.000 0.277 370 P C -0.568 176.766 177.300 0.057 0.000 1.240 370 P CA -0.518 62.638 63.100 0.094 0.000 0.798 370 P CB 0.820 32.572 31.700 0.087 0.000 0.979 371 L N 4.483 125.734 121.223 0.045 0.000 2.334 371 L HA 0.520 4.860 4.340 -0.000 0.000 0.273 371 L C -2.299 174.594 176.870 0.039 0.000 1.013 371 L CA -2.352 52.505 54.840 0.028 0.000 0.816 371 L CB 1.181 43.246 42.059 0.010 0.000 1.278 371 L HN 0.231 nan 8.230 nan 0.000 0.431 372 P HA 0.215 nan 4.420 nan 0.000 0.280 372 P C -1.393 175.955 177.300 0.080 0.000 1.300 372 P CA 0.122 63.255 63.100 0.055 0.000 0.785 372 P CB 0.064 31.780 31.700 0.028 0.000 0.874 373 F N 3.444 123.351 119.950 -0.072 0.000 2.499 373 F HA 0.450 4.977 4.527 -0.000 0.000 0.333 373 F C -0.374 175.399 175.800 -0.046 0.000 1.138 373 F CA -0.509 57.430 58.000 -0.101 0.000 0.945 373 F CB 1.432 40.291 39.000 -0.236 0.000 1.181 373 F HN 0.092 nan 8.300 nan 0.000 0.435 374 T N 5.259 119.427 114.554 -0.642 0.000 2.795 374 T HA 0.445 4.795 4.350 -0.000 0.000 0.282 374 T C -0.657 173.717 174.700 -0.543 0.000 0.980 374 T CA -0.080 61.785 62.100 -0.391 0.000 1.012 374 T CB 0.308 69.040 68.868 -0.227 0.000 0.936 374 T HN 0.480 nan 8.240 nan 0.000 0.457 375 Y N 3.114 123.261 120.300 -0.255 0.000 2.298 375 Y HA 0.573 5.123 4.550 -0.000 0.000 0.329 375 Y C 0.261 176.054 175.900 -0.178 0.000 1.293 375 Y CA -0.646 57.352 58.100 -0.170 0.000 1.388 375 Y CB 0.709 39.032 38.460 -0.228 0.000 1.309 375 Y HN 0.470 nan 8.280 nan 0.000 0.544 376 L N 2.484 123.747 121.223 0.066 0.000 2.309 376 L HA 0.586 4.926 4.340 -0.000 0.000 0.261 376 L C -2.358 174.530 176.870 0.031 0.000 1.021 376 L CA -2.547 52.299 54.840 0.010 0.000 0.823 376 L CB 1.612 43.660 42.059 -0.018 0.000 1.366 376 L HN 0.388 nan 8.230 nan 0.000 0.423 377 P HA 0.329 nan 4.420 nan 0.000 0.271 377 P C -0.662 176.651 177.300 0.022 0.000 1.244 377 P CA -0.235 62.873 63.100 0.013 0.000 0.793 377 P CB 0.550 32.252 31.700 0.003 0.000 0.984 378 R N 0.000 120.512 120.500 0.020 0.000 2.786 378 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 378 R CA 0.000 56.113 56.100 0.021 0.000 0.921 378 R CB 0.000 30.312 30.300 0.020 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535