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 2iw5_1_B DATA FIRST_RESID 308 DATA SEQUENCE RKPPKGMFLS QEDVEAVSAN ATAATTVLRQ LDMELVSVKR QIQNIKQTNS DATA SEQUENCE ALKEKLDGGI EPYRLPEVIQ KCNARWTTEE QLLAVQAIRK YGRDFQAISD DATA SEQUENCE VIGNKSVVQV KNFFVNYRRR FNIDEVLQEW EAE 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 308 R HA 0.000 nan 4.340 nan 0.000 0.208 308 R C 0.000 176.285 176.300 -0.025 0.000 0.893 308 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 308 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 309 K N 1.672 122.053 120.400 -0.032 0.000 2.435 309 K HA 0.594 4.914 4.320 0.001 0.000 0.251 309 K C -2.442 174.124 176.600 -0.056 0.000 0.954 309 K CA -1.643 54.616 56.287 -0.047 0.000 0.820 309 K CB 2.035 34.503 32.500 -0.055 0.000 1.292 309 K HN -0.218 nan 8.250 nan 0.000 0.436 310 P HA 0.173 nan 4.420 nan 0.000 0.271 310 P C -2.560 174.683 177.300 -0.096 0.000 1.233 310 P CA -0.947 62.101 63.100 -0.086 0.000 0.789 310 P CB -0.371 31.254 31.700 -0.125 0.000 0.951 311 P HA 0.081 nan 4.420 nan 0.000 0.267 311 P C -0.532 176.699 177.300 -0.114 0.000 1.200 311 P CA 0.059 63.114 63.100 -0.075 0.000 0.772 311 P CB 0.337 32.007 31.700 -0.050 0.000 0.855 312 K N 1.530 121.873 120.400 -0.095 0.000 2.472 312 K HA 0.266 4.586 4.320 0.001 0.000 0.280 312 K C 1.395 177.929 176.600 -0.110 0.000 1.028 312 K CA 1.447 57.667 56.287 -0.111 0.000 1.045 312 K CB -0.539 31.923 32.500 -0.063 0.000 0.902 312 K HN 0.777 nan 8.250 nan 0.000 0.478 313 G N 2.575 111.263 108.800 -0.187 0.000 2.241 313 G HA2 -0.301 3.659 3.960 0.001 0.000 0.244 313 G HA3 -0.301 3.659 3.960 0.001 0.000 0.244 313 G C -0.012 174.837 174.900 -0.085 0.000 0.998 313 G CA -0.017 45.042 45.100 -0.067 0.000 0.621 313 G HN 0.515 nan 8.290 nan 0.000 0.519 314 M N 0.910 120.377 119.600 -0.223 0.000 2.216 314 M HA 0.738 5.218 4.480 0.001 0.000 0.356 314 M C -0.925 175.172 176.300 -0.338 0.000 1.205 314 M CA -0.438 54.795 55.300 -0.112 0.000 1.122 314 M CB 0.341 32.895 32.600 -0.076 0.000 1.571 314 M HN 0.040 nan 8.290 nan 0.000 0.464 315 F N 6.103 126.053 119.950 0.001 0.000 2.449 315 F HA 0.610 5.138 4.527 0.000 0.000 0.342 315 F C -1.053 174.747 175.800 0.001 0.000 1.127 315 F CA -0.561 57.440 58.000 0.001 0.000 0.975 315 F CB 1.013 40.013 39.000 0.001 0.000 1.146 315 F HN 0.335 nan 8.300 nan 0.000 0.444 316 L N 3.593 124.881 121.223 0.108 0.000 2.617 316 L HA 0.398 4.739 4.340 0.001 0.000 0.259 316 L C -0.583 176.319 176.870 0.053 0.000 0.995 316 L CA -0.539 54.343 54.840 0.069 0.000 0.899 316 L CB 1.553 43.628 42.059 0.028 0.000 1.181 316 L HN 0.535 nan 8.230 nan 0.000 0.437 317 S N -0.396 115.342 115.700 0.064 0.000 2.593 317 S HA 0.420 4.891 4.470 0.001 0.000 0.297 317 S C 0.620 175.239 174.600 0.032 0.000 1.112 317 S CA -0.670 57.558 58.200 0.047 0.000 1.043 317 S CB 2.516 65.751 63.200 0.057 0.000 1.054 317 S HN 0.582 nan 8.310 nan 0.000 0.516 318 Q N 1.145 120.959 119.800 0.023 0.000 2.045 318 Q HA -0.212 4.129 4.340 0.001 0.000 0.206 318 Q C 1.871 177.881 176.000 0.018 0.000 0.991 318 Q CA 2.391 58.204 55.803 0.017 0.000 0.851 318 Q CB -0.543 28.203 28.738 0.013 0.000 0.911 318 Q HN 0.907 nan 8.270 nan 0.000 0.418 319 E N -0.694 119.517 120.200 0.019 0.000 2.097 319 E HA -0.238 4.112 4.350 0.001 0.000 0.196 319 E C 1.205 177.816 176.600 0.018 0.000 1.000 319 E CA 1.603 58.014 56.400 0.017 0.000 0.804 319 E CB -0.069 29.642 29.700 0.018 0.000 0.740 319 E HN 0.473 nan 8.360 nan 0.000 0.454 320 D N -0.545 119.870 120.400 0.024 0.000 2.149 320 D HA -0.098 4.543 4.640 0.001 0.000 0.201 320 D C 2.000 178.313 176.300 0.021 0.000 0.972 320 D CA 0.578 54.593 54.000 0.024 0.000 0.835 320 D CB -0.064 40.758 40.800 0.035 0.000 0.966 320 D HN 0.053 nan 8.370 nan 0.000 0.476 321 V N 1.262 121.189 119.914 0.022 0.000 2.295 321 V HA -0.235 3.885 4.120 0.001 0.000 0.246 321 V C 2.221 178.323 176.094 0.013 0.000 1.049 321 V CA 1.661 63.971 62.300 0.018 0.000 1.024 321 V CB -0.463 31.370 31.823 0.017 0.000 0.648 321 V HN 0.232 nan 8.190 nan 0.000 0.447 322 E N 0.340 120.547 120.200 0.012 0.000 2.085 322 E HA -0.243 4.107 4.350 0.001 0.000 0.194 322 E C 2.332 178.937 176.600 0.008 0.000 0.994 322 E CA 1.422 57.828 56.400 0.009 0.000 0.801 322 E CB -0.352 29.353 29.700 0.009 0.000 0.743 322 E HN 0.615 nan 8.360 nan 0.000 0.453 323 A N 0.941 123.766 122.820 0.009 0.000 1.902 323 A HA -0.127 4.193 4.320 0.001 0.000 0.217 323 A C 2.461 180.050 177.584 0.007 0.000 1.181 323 A CA 1.125 53.166 52.037 0.007 0.000 0.623 323 A CB -0.560 18.444 19.000 0.007 0.000 0.818 323 A HN 0.135 nan 8.150 nan 0.000 0.443 324 V N 0.772 120.692 119.914 0.009 0.000 2.809 324 V HA -0.107 4.013 4.120 0.001 0.000 0.256 324 V C 2.258 178.356 176.094 0.007 0.000 1.080 324 V CA 1.985 64.290 62.300 0.008 0.000 1.102 324 V CB -0.188 31.642 31.823 0.011 0.000 0.705 324 V HN 0.773 nan 8.190 nan 0.000 0.475 325 S N -0.782 114.923 115.700 0.008 0.000 2.568 325 S HA 0.332 4.802 4.470 0.001 0.000 0.232 325 S C 1.716 176.319 174.600 0.005 0.000 0.975 325 S CA 0.411 58.615 58.200 0.006 0.000 0.949 325 S CB 0.639 63.843 63.200 0.007 0.000 0.829 325 S HN 0.401 nan 8.310 nan 0.000 0.479 326 A N 2.326 125.149 122.820 0.005 0.000 1.978 326 A HA 0.082 4.402 4.320 0.001 0.000 0.220 326 A C 0.891 178.477 177.584 0.003 0.000 1.170 326 A CA 1.395 53.434 52.037 0.004 0.000 0.636 326 A CB -0.700 18.302 19.000 0.004 0.000 0.810 326 A HN 0.910 nan 8.150 nan 0.000 0.448 327 N N -5.476 113.226 118.700 0.003 0.000 3.106 327 N HA 0.526 5.266 4.740 0.001 0.000 0.253 327 N C 0.308 175.819 175.510 0.003 0.000 1.506 327 N CA -0.046 53.006 53.050 0.003 0.000 0.876 327 N CB 0.543 39.032 38.487 0.002 0.000 1.452 327 N HN 0.062 nan 8.380 nan 0.000 0.542 328 A N -0.674 122.148 122.820 0.003 0.000 1.978 328 A HA -0.077 4.243 4.320 0.001 0.000 0.220 328 A C 1.463 179.048 177.584 0.003 0.000 1.170 328 A CA 2.306 54.344 52.037 0.003 0.000 0.636 328 A CB -1.195 17.806 19.000 0.002 0.000 0.810 328 A HN 0.960 nan 8.150 nan 0.000 0.448 329 T N -4.805 109.750 114.554 0.002 0.000 3.252 329 T HA 0.620 4.971 4.350 0.001 0.000 0.286 329 T C 1.194 175.895 174.700 0.002 0.000 1.013 329 T CA 0.676 62.777 62.100 0.002 0.000 0.914 329 T CB 0.388 69.257 68.868 0.001 0.000 1.131 329 T HN 0.435 nan 8.240 nan 0.000 0.529 330 A N 1.547 124.368 122.820 0.003 0.000 1.902 330 A HA 0.359 4.679 4.320 0.001 0.000 0.217 330 A C 2.665 180.251 177.584 0.003 0.000 1.181 330 A CA 1.556 53.594 52.037 0.003 0.000 0.623 330 A CB -1.261 17.741 19.000 0.003 0.000 0.818 330 A HN 0.809 nan 8.150 nan 0.000 0.443 331 A N -0.913 121.909 122.820 0.003 0.000 1.858 331 A HA -0.121 4.199 4.320 0.001 0.000 0.216 331 A C 2.316 179.901 177.584 0.002 0.000 1.190 331 A CA 2.393 54.433 52.037 0.004 0.000 0.617 331 A CB -1.443 17.560 19.000 0.005 0.000 0.827 331 A HN 0.416 nan 8.150 nan 0.000 0.443 332 T N 0.067 114.622 114.554 0.002 0.000 2.699 332 T HA -0.148 4.202 4.350 0.001 0.000 0.268 332 T C 1.995 176.695 174.700 -0.000 0.000 1.036 332 T CA 2.066 64.166 62.100 0.001 0.000 1.147 332 T CB -0.613 68.256 68.868 0.001 0.000 0.862 332 T HN 0.626 nan 8.240 nan 0.000 0.446 333 T N 1.706 116.260 114.554 -0.000 0.000 2.708 333 T HA -0.071 4.279 4.350 0.001 0.000 0.266 333 T C 2.180 176.880 174.700 -0.002 0.000 1.037 333 T CA 0.966 63.066 62.100 -0.001 0.000 1.146 333 T CB -0.623 68.244 68.868 -0.000 0.000 0.865 333 T HN 0.158 nan 8.240 nan 0.000 0.435 334 V N 1.671 121.584 119.914 -0.001 0.000 2.287 334 V HA -0.143 3.977 4.120 0.001 0.000 0.248 334 V C 2.516 178.607 176.094 -0.005 0.000 1.053 334 V CA 1.603 63.902 62.300 -0.002 0.000 1.027 334 V CB -0.716 31.106 31.823 -0.001 0.000 0.646 334 V HN 0.434 nan 8.190 nan 0.000 0.447 335 L N -0.884 120.337 121.223 -0.004 0.000 2.141 335 L HA -0.141 4.200 4.340 0.001 0.000 0.209 335 L C 2.724 179.591 176.870 -0.006 0.000 1.094 335 L CA 1.477 56.314 54.840 -0.005 0.000 0.763 335 L CB -0.561 41.496 42.059 -0.004 0.000 0.908 335 L HN 0.222 nan 8.230 nan 0.000 0.437 336 R N -0.349 120.149 120.500 -0.004 0.000 2.073 336 R HA -0.124 4.216 4.340 0.001 0.000 0.229 336 R C 2.280 178.577 176.300 -0.005 0.000 1.120 336 R CA 0.991 57.088 56.100 -0.004 0.000 0.967 336 R CB -0.179 30.119 30.300 -0.003 0.000 0.862 336 R HN 0.354 nan 8.270 nan 0.000 0.436 337 Q N 0.373 120.170 119.800 -0.005 0.000 2.291 337 Q HA -0.076 4.264 4.340 0.001 0.000 0.206 337 Q C 1.880 177.875 176.000 -0.008 0.000 0.976 337 Q CA 1.009 56.809 55.803 -0.006 0.000 0.875 337 Q CB 0.143 28.878 28.738 -0.005 0.000 0.927 337 Q HN 0.334 nan 8.270 nan 0.000 0.450 338 L N -0.499 120.719 121.223 -0.010 0.000 2.249 338 L HA -0.086 4.255 4.340 0.001 0.000 0.207 338 L C 1.498 178.361 176.870 -0.012 0.000 1.090 338 L CA 0.418 55.251 54.840 -0.013 0.000 0.802 338 L CB -0.090 41.959 42.059 -0.016 0.000 0.947 338 L HN 0.129 nan 8.230 nan 0.000 0.453 339 D N 0.129 120.523 120.400 -0.010 0.000 2.144 339 D HA -0.161 4.479 4.640 0.001 0.000 0.199 339 D C 2.310 178.605 176.300 -0.008 0.000 0.984 339 D CA 1.352 55.347 54.000 -0.009 0.000 0.834 339 D CB 0.035 40.831 40.800 -0.007 0.000 0.955 339 D HN 0.228 nan 8.370 nan 0.000 0.465 340 M N -0.011 119.585 119.600 -0.007 0.000 2.200 340 M HA -0.091 4.389 4.480 0.001 0.000 0.265 340 M C 1.987 178.282 176.300 -0.007 0.000 1.066 340 M CA 0.881 56.178 55.300 -0.006 0.000 1.127 340 M CB 0.003 32.600 32.600 -0.005 0.000 1.379 340 M HN -0.141 nan 8.290 nan 0.000 0.420 341 E N 0.762 120.957 120.200 -0.009 0.000 2.110 341 E HA -0.171 4.179 4.350 0.001 0.000 0.193 341 E C 1.936 178.530 176.600 -0.010 0.000 0.988 341 E CA 1.113 57.507 56.400 -0.009 0.000 0.804 341 E CB -0.289 29.404 29.700 -0.011 0.000 0.745 341 E HN 0.295 nan 8.360 nan 0.000 0.458 342 L N 0.187 121.403 121.223 -0.011 0.000 2.017 342 L HA -0.149 4.192 4.340 0.001 0.000 0.208 342 L C 2.380 179.245 176.870 -0.009 0.000 1.073 342 L CA 1.290 56.123 54.840 -0.011 0.000 0.745 342 L CB -0.683 41.368 42.059 -0.012 0.000 0.894 342 L HN -0.066 nan 8.230 nan 0.000 0.432 343 V N -1.463 118.447 119.914 -0.008 0.000 2.358 343 V HA -0.253 3.868 4.120 0.001 0.000 0.246 343 V C 2.725 178.816 176.094 -0.006 0.000 1.047 343 V CA 1.718 64.015 62.300 -0.006 0.000 1.035 343 V CB -0.765 31.055 31.823 -0.005 0.000 0.658 343 V HN 0.595 nan 8.190 nan 0.000 0.452 344 S N -0.435 115.262 115.700 -0.006 0.000 2.383 344 S HA -0.155 4.316 4.470 0.001 0.000 0.229 344 S C 1.882 176.479 174.600 -0.006 0.000 1.030 344 S CA 1.827 60.023 58.200 -0.005 0.000 1.002 344 S CB -0.121 63.075 63.200 -0.006 0.000 0.829 344 S HN 0.351 nan 8.310 nan 0.000 0.467 345 V N 1.027 120.937 119.914 -0.007 0.000 2.649 345 V HA 0.035 4.156 4.120 0.001 0.000 0.248 345 V C 2.419 178.509 176.094 -0.006 0.000 1.054 345 V CA 1.355 63.650 62.300 -0.007 0.000 1.073 345 V CB -0.422 31.396 31.823 -0.009 0.000 0.699 345 V HN 0.394 nan 8.190 nan 0.000 0.463 346 K N 0.608 121.004 120.400 -0.006 0.000 2.057 346 K HA -0.176 4.145 4.320 0.001 0.000 0.206 346 K C 2.328 178.926 176.600 -0.004 0.000 1.050 346 K CA 1.658 57.942 56.287 -0.005 0.000 0.935 346 K CB -0.182 32.315 32.500 -0.005 0.000 0.715 346 K HN 0.541 nan 8.250 nan 0.000 0.439 347 R N 0.775 121.273 120.500 -0.004 0.000 2.148 347 R HA -0.143 4.197 4.340 0.001 0.000 0.227 347 R C 2.084 178.382 176.300 -0.003 0.000 1.103 347 R CA 1.450 57.548 56.100 -0.003 0.000 0.983 347 R CB -0.330 29.968 30.300 -0.003 0.000 0.874 347 R HN 0.181 nan 8.270 nan 0.000 0.451 348 Q N 0.982 120.780 119.800 -0.003 0.000 2.167 348 Q HA -0.071 4.269 4.340 0.001 0.000 0.202 348 Q C 1.952 177.950 176.000 -0.003 0.000 0.970 348 Q CA 1.382 57.183 55.803 -0.003 0.000 0.855 348 Q CB 0.021 28.757 28.738 -0.004 0.000 0.911 348 Q HN 0.514 nan 8.270 nan 0.000 0.438 349 I N 0.196 120.764 120.570 -0.003 0.000 2.193 349 I HA -0.281 3.889 4.170 0.001 0.000 0.240 349 I C 2.374 178.490 176.117 -0.002 0.000 1.084 349 I CA 1.158 62.456 61.300 -0.003 0.000 1.365 349 I CB -0.174 37.825 38.000 -0.003 0.000 1.064 349 I HN 0.265 nan 8.210 nan 0.000 0.410 350 Q N 0.327 120.125 119.800 -0.002 0.000 2.135 350 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 350 Q C 2.077 178.076 176.000 -0.001 0.000 0.981 350 Q CA 1.403 57.205 55.803 -0.001 0.000 0.856 350 Q CB -0.191 28.546 28.738 -0.002 0.000 0.902 350 Q HN 0.439 nan 8.270 nan 0.000 0.425 351 N N 0.592 119.291 118.700 -0.001 0.000 2.058 351 N HA -0.132 4.609 4.740 0.001 0.000 0.191 351 N C 1.712 177.222 175.510 -0.001 0.000 1.037 351 N CA 1.200 54.249 53.050 -0.001 0.000 0.848 351 N CB -0.064 38.422 38.487 -0.001 0.000 1.021 351 N HN 0.235 nan 8.380 nan 0.000 0.422 352 I N 1.014 121.584 120.570 -0.001 0.000 2.315 352 I HA -0.217 3.953 4.170 0.001 0.000 0.248 352 I C 2.462 178.579 176.117 0.000 0.000 1.117 352 I CA 0.839 62.139 61.300 -0.000 0.000 1.404 352 I CB -0.169 37.830 38.000 -0.001 0.000 1.071 352 I HN 0.117 nan 8.210 nan 0.000 0.419 353 K N 0.643 121.044 120.400 0.000 0.000 2.063 353 K HA -0.295 4.025 4.320 0.001 0.000 0.208 353 K C 2.227 178.828 176.600 0.001 0.000 1.048 353 K CA 1.751 58.038 56.287 0.000 0.000 0.928 353 K CB -0.048 32.452 32.500 0.000 0.000 0.713 353 K HN 0.104 nan 8.250 nan 0.000 0.442 354 Q N -0.193 119.607 119.800 0.001 0.000 2.084 354 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 354 Q C 1.710 177.711 176.000 0.002 0.000 0.978 354 Q CA 2.222 58.025 55.803 0.001 0.000 0.844 354 Q CB -0.118 28.620 28.738 0.001 0.000 0.898 354 Q HN 0.267 nan 8.270 nan 0.000 0.426 355 T N 0.617 115.171 114.554 0.001 0.000 2.812 355 T HA -0.062 4.288 4.350 0.001 0.000 0.264 355 T C 1.413 176.115 174.700 0.003 0.000 1.042 355 T CA 1.200 63.301 62.100 0.002 0.000 1.140 355 T CB -0.253 68.616 68.868 0.001 0.000 0.870 355 T HN 0.309 nan 8.240 nan 0.000 0.445 356 N N 1.034 119.736 118.700 0.002 0.000 2.166 356 N HA -0.052 4.688 4.740 0.001 0.000 0.186 356 N C 2.089 177.601 175.510 0.004 0.000 1.019 356 N CA 0.983 54.035 53.050 0.003 0.000 0.856 356 N CB -0.594 37.894 38.487 0.003 0.000 0.993 356 N HN 0.287 nan 8.380 nan 0.000 0.426 357 S N 0.241 115.943 115.700 0.003 0.000 2.382 357 S HA -0.043 4.428 4.470 0.001 0.000 0.228 357 S C 1.921 176.524 174.600 0.005 0.000 1.027 357 S CA 1.293 59.495 58.200 0.004 0.000 0.991 357 S CB -0.168 63.034 63.200 0.003 0.000 0.823 357 S HN 0.382 nan 8.310 nan 0.000 0.469 358 A N 1.283 124.106 122.820 0.004 0.000 1.872 358 A HA 0.146 4.467 4.320 0.001 0.000 0.214 358 A C 2.199 179.787 177.584 0.007 0.000 1.187 358 A CA 1.262 53.303 52.037 0.005 0.000 0.614 358 A CB -0.790 18.213 19.000 0.004 0.000 0.826 358 A HN 0.561 nan 8.150 nan 0.000 0.442 359 L N -0.728 120.499 121.223 0.006 0.000 2.083 359 L HA -0.197 4.143 4.340 0.001 0.000 0.209 359 L C 2.529 179.405 176.870 0.010 0.000 1.083 359 L CA 1.648 56.492 54.840 0.007 0.000 0.752 359 L CB -0.365 41.698 42.059 0.006 0.000 0.899 359 L HN 0.325 nan 8.230 nan 0.000 0.433 360 K N -0.268 120.137 120.400 0.009 0.000 2.097 360 K HA -0.189 4.132 4.320 0.001 0.000 0.205 360 K C 2.061 178.668 176.600 0.012 0.000 1.050 360 K CA 1.018 57.312 56.287 0.010 0.000 0.938 360 K CB -0.038 32.467 32.500 0.008 0.000 0.718 360 K HN 0.245 nan 8.250 nan 0.000 0.442 361 E N 0.828 121.034 120.200 0.010 0.000 2.268 361 E HA -0.169 4.181 4.350 0.001 0.000 0.195 361 E C 1.357 177.966 176.600 0.015 0.000 0.995 361 E CA 1.001 57.408 56.400 0.011 0.000 0.836 361 E CB 0.251 29.957 29.700 0.009 0.000 0.763 361 E HN 0.185 nan 8.360 nan 0.000 0.491 362 K N -0.220 120.190 120.400 0.016 0.000 2.305 362 K HA 0.049 4.369 4.320 0.001 0.000 0.199 362 K C 1.632 178.249 176.600 0.029 0.000 1.047 362 K CA 0.306 56.606 56.287 0.021 0.000 0.976 362 K CB 0.283 32.793 32.500 0.017 0.000 0.765 362 K HN 0.140 nan 8.250 nan 0.000 0.474 363 L N 0.910 122.149 121.223 0.027 0.000 2.611 363 L HA 0.069 4.410 4.340 0.001 0.000 0.229 363 L C 0.100 176.990 176.870 0.034 0.000 1.137 363 L CA -0.273 54.587 54.840 0.035 0.000 0.901 363 L CB -0.252 41.824 42.059 0.028 0.000 1.098 363 L HN 0.076 nan 8.230 nan 0.000 0.456 364 D N 0.750 121.166 120.400 0.027 0.000 2.451 364 D HA 0.250 4.891 4.640 0.001 0.000 0.254 364 D C 1.252 177.565 176.300 0.022 0.000 1.204 364 D CA 1.449 55.461 54.000 0.020 0.000 0.896 364 D CB 0.514 41.323 40.800 0.015 0.000 1.136 364 D HN 0.300 nan 8.370 nan 0.000 0.499 365 G N 2.240 111.047 108.800 0.013 0.000 2.218 365 G HA2 -0.093 3.867 3.960 0.001 0.000 0.216 365 G HA3 -0.093 3.867 3.960 0.001 0.000 0.216 365 G C 0.992 175.897 174.900 0.008 0.000 0.994 365 G CA 0.196 45.296 45.100 -0.000 0.000 0.637 365 G HN 1.466 nan 8.290 nan 0.000 0.505 366 G N 0.452 109.272 108.800 0.033 0.000 2.582 366 G HA2 -0.099 3.862 3.960 0.001 0.000 0.288 366 G HA3 -0.099 3.862 3.960 0.001 0.000 0.288 366 G C 0.876 175.834 174.900 0.096 0.000 1.247 366 G CA 1.533 46.663 45.100 0.050 0.000 0.972 366 G HN 1.985 nan 8.290 nan 0.000 0.557 367 I N -2.388 118.242 120.570 0.100 0.000 3.762 367 I HA 0.483 4.653 4.170 0.001 0.000 0.333 367 I C 1.353 177.516 176.117 0.077 0.000 1.566 367 I CA 0.028 61.447 61.300 0.199 0.000 1.129 367 I CB 0.797 38.915 38.000 0.196 0.000 1.218 367 I HN 0.251 nan 8.210 nan 0.000 0.456 368 E N 2.531 122.713 120.200 -0.031 0.000 2.051 368 E HA -0.093 4.257 4.350 0.001 0.000 0.192 368 E C -0.384 176.118 176.600 -0.163 0.000 0.991 368 E CA 1.539 57.894 56.400 -0.075 0.000 0.799 368 E CB -1.678 27.982 29.700 -0.067 0.000 0.748 368 E HN 0.501 nan 8.360 nan 0.000 0.449 369 P HA -0.060 nan 4.420 nan 0.000 0.237 369 P C 0.341 177.378 177.300 -0.439 0.000 1.178 369 P CA 0.857 63.686 63.100 -0.452 0.000 0.766 369 P CB -0.175 31.141 31.700 -0.640 0.000 0.876 370 Y N -1.354 118.947 120.300 0.003 0.000 2.485 370 Y HA 0.278 4.828 4.550 0.001 0.000 0.260 370 Y C 1.171 177.073 175.900 0.003 0.000 1.173 370 Y CA -0.653 57.449 58.100 0.003 0.000 1.252 370 Y CB -0.249 38.214 38.460 0.005 0.000 1.123 370 Y HN -0.219 nan 8.280 nan 0.000 0.524 371 R N 1.142 121.692 120.500 0.083 0.000 2.410 371 R HA 0.518 4.858 4.340 0.001 0.000 0.288 371 R C -0.989 175.334 176.300 0.038 0.000 1.051 371 R CA -0.405 55.730 56.100 0.058 0.000 1.021 371 R CB 0.745 31.063 30.300 0.031 0.000 1.032 371 R HN 0.132 nan 8.270 nan 0.000 0.481 372 L N 4.452 125.696 121.223 0.035 0.000 2.329 372 L HA 0.443 4.783 4.340 0.001 0.000 0.279 372 L C -1.781 175.096 176.870 0.013 0.000 1.014 372 L CA -2.271 52.583 54.840 0.023 0.000 0.814 372 L CB 1.407 43.482 42.059 0.026 0.000 1.257 372 L HN 0.432 nan 8.230 nan 0.000 0.424 373 P HA -0.033 nan 4.420 nan 0.000 0.269 373 P C -0.671 176.629 177.300 0.001 0.000 1.205 373 P CA -0.097 63.004 63.100 0.002 0.000 0.780 373 P CB 0.476 32.175 31.700 -0.001 0.000 0.858 374 E N 0.594 120.793 120.200 -0.003 0.000 2.249 374 E HA 0.215 4.565 4.350 0.001 0.000 0.280 374 E C -0.923 175.672 176.600 -0.009 0.000 1.016 374 E CA -0.427 55.969 56.400 -0.006 0.000 0.830 374 E CB 0.576 30.272 29.700 -0.007 0.000 1.081 374 E HN 0.072 nan 8.360 nan 0.000 0.395 375 V N 6.433 126.340 119.914 -0.012 0.000 2.153 375 V HA 0.186 4.306 4.120 0.001 0.000 0.250 375 V C 0.278 176.360 176.094 -0.020 0.000 1.334 375 V CA -0.219 62.071 62.300 -0.015 0.000 1.249 375 V CB -0.982 30.831 31.823 -0.017 0.000 1.371 375 V HN 0.572 nan 8.190 nan 0.000 0.498 376 I N 5.118 125.677 120.570 -0.018 0.000 2.406 376 I HA 0.245 4.415 4.170 0.001 0.000 0.293 376 I C 0.526 176.628 176.117 -0.024 0.000 1.101 376 I CA 0.486 61.774 61.300 -0.021 0.000 1.334 376 I CB 0.034 38.024 38.000 -0.017 0.000 1.421 376 I HN 0.726 nan 8.210 nan 0.000 0.513 377 Q N 5.493 125.275 119.800 -0.031 0.000 2.315 377 Q HA 0.523 4.864 4.340 0.001 0.000 0.273 377 Q C -1.217 174.757 176.000 -0.042 0.000 1.053 377 Q CA -1.196 54.585 55.803 -0.036 0.000 0.817 377 Q CB 2.047 30.760 28.738 -0.041 0.000 1.326 377 Q HN 0.337 nan 8.270 nan 0.000 0.423 378 K N 0.774 121.149 120.400 -0.041 0.000 2.380 378 K HA 0.099 4.420 4.320 0.001 0.000 0.267 378 K C -0.342 176.221 176.600 -0.061 0.000 0.990 378 K CA -0.247 56.014 56.287 -0.044 0.000 0.946 378 K CB 0.788 33.266 32.500 -0.038 0.000 0.937 378 K HN 0.700 nan 8.250 nan 0.000 0.491 379 C N 3.681 122.943 119.300 -0.064 0.000 2.499 379 C HA 0.157 4.617 4.460 0.001 0.000 0.386 379 C C 0.220 175.153 174.990 -0.096 0.000 1.293 379 C CA -0.583 58.383 59.018 -0.087 0.000 1.884 379 C CB -0.907 26.789 27.740 -0.073 0.000 2.509 379 C HN 0.687 nan 8.230 nan 0.000 0.566 380 N N 3.054 121.671 118.700 -0.137 0.000 2.466 380 N HA 0.473 5.213 4.740 0.001 0.000 0.294 380 N C 0.533 175.940 175.510 -0.171 0.000 1.129 380 N CA 0.240 53.207 53.050 -0.138 0.000 0.931 380 N CB 2.074 40.476 38.487 -0.142 0.000 1.193 380 N HN 0.812 nan 8.380 nan 0.000 0.500 381 A N 3.290 126.042 122.820 -0.112 0.000 1.903 381 A HA 0.087 4.408 4.320 0.001 0.000 0.213 381 A C 0.935 178.465 177.584 -0.090 0.000 1.185 381 A CA 0.696 52.685 52.037 -0.081 0.000 0.628 381 A CB 0.010 19.000 19.000 -0.017 0.000 0.830 381 A HN 0.639 nan 8.150 nan 0.000 0.446 382 R N -1.578 118.882 120.500 -0.067 0.000 2.531 382 R HA 0.232 4.573 4.340 0.001 0.000 0.273 382 R C -1.497 174.757 176.300 -0.075 0.000 1.070 382 R CA -0.306 55.801 56.100 0.012 0.000 1.112 382 R CB 0.483 30.816 30.300 0.055 0.000 1.049 382 R HN 0.480 nan 8.270 nan 0.000 0.508 383 W N 1.785 123.132 121.300 0.078 0.000 2.291 383 W HA 0.158 4.819 4.660 0.001 0.000 0.312 383 W C 0.521 177.066 176.519 0.043 0.000 1.061 383 W CA -0.324 57.056 57.345 0.058 0.000 1.296 383 W CB 1.415 30.936 29.460 0.103 0.000 1.223 383 W HN 0.533 nan 8.180 nan 0.000 0.421 384 T N -1.026 113.645 114.554 0.196 0.000 2.899 384 T HA 0.189 4.540 4.350 0.001 0.000 0.284 384 T C 1.192 175.986 174.700 0.157 0.000 1.004 384 T CA -0.419 61.763 62.100 0.137 0.000 1.043 384 T CB 1.519 70.423 68.868 0.060 0.000 1.013 384 T HN 0.380 nan 8.240 nan 0.000 0.518 385 T N 0.718 115.344 114.554 0.119 0.000 2.685 385 T HA -0.187 4.163 4.350 0.001 0.000 0.268 385 T C 1.655 176.393 174.700 0.063 0.000 1.034 385 T CA 1.944 64.105 62.100 0.101 0.000 1.149 385 T CB -0.478 68.438 68.868 0.079 0.000 0.860 385 T HN 0.875 nan 8.240 nan 0.000 0.449 386 E N 0.969 121.197 120.200 0.047 0.000 2.058 386 E HA -0.236 4.114 4.350 0.001 0.000 0.194 386 E C 2.106 178.716 176.600 0.017 0.000 0.997 386 E CA 1.532 57.943 56.400 0.018 0.000 0.801 386 E CB -0.070 29.636 29.700 0.010 0.000 0.746 386 E HN 0.609 nan 8.360 nan 0.000 0.450 387 E N 0.238 120.472 120.200 0.056 0.000 2.077 387 E HA -0.227 4.124 4.350 0.001 0.000 0.193 387 E C 2.323 179.000 176.600 0.128 0.000 0.989 387 E CA 1.482 57.938 56.400 0.093 0.000 0.800 387 E CB -0.051 29.699 29.700 0.083 0.000 0.746 387 E HN 0.356 nan 8.360 nan 0.000 0.452 388 Q N 0.423 120.298 119.800 0.124 0.000 2.030 388 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 388 Q C 2.381 178.197 176.000 -0.306 0.000 0.986 388 Q CA 1.300 57.031 55.803 -0.121 0.000 0.843 388 Q CB -0.262 28.489 28.738 0.022 0.000 0.904 388 Q HN 0.301 nan 8.270 nan 0.000 0.420 389 L N 0.347 121.442 121.223 -0.213 0.000 2.127 389 L HA -0.221 4.119 4.340 0.001 0.000 0.211 389 L C 2.320 179.089 176.870 -0.168 0.000 1.089 389 L CA 0.858 55.565 54.840 -0.221 0.000 0.757 389 L CB -0.373 41.614 42.059 -0.121 0.000 0.899 389 L HN 0.251 nan 8.230 nan 0.000 0.434 390 L N -0.759 120.397 121.223 -0.113 0.000 2.027 390 L HA -0.175 4.166 4.340 0.001 0.000 0.206 390 L C 2.888 179.694 176.870 -0.107 0.000 1.074 390 L CA 1.112 55.906 54.840 -0.077 0.000 0.745 390 L CB -0.664 41.371 42.059 -0.039 0.000 0.898 390 L HN 0.234 nan 8.230 nan 0.000 0.433 391 A N -0.152 122.556 122.820 -0.186 0.000 1.865 391 A HA -0.199 4.122 4.320 0.001 0.000 0.217 391 A C 2.315 179.755 177.584 -0.240 0.000 1.191 391 A CA 2.102 53.966 52.037 -0.288 0.000 0.623 391 A CB -1.047 17.491 19.000 -0.769 0.000 0.826 391 A HN 0.181 nan 8.150 nan 0.000 0.444 392 V N 0.065 119.802 119.914 -0.295 0.000 2.324 392 V HA -0.380 3.740 4.120 0.001 0.000 0.250 392 V C 2.666 178.679 176.094 -0.135 0.000 1.060 392 V CA 2.496 64.654 62.300 -0.237 0.000 1.042 392 V CB -1.013 30.577 31.823 -0.388 0.000 0.650 392 V HN 0.675 nan 8.190 nan 0.000 0.450 393 Q N -0.598 119.132 119.800 -0.116 0.000 2.172 393 Q HA -0.064 4.276 4.340 0.001 0.000 0.200 393 Q C 2.416 178.401 176.000 -0.025 0.000 0.964 393 Q CA 1.414 57.180 55.803 -0.062 0.000 0.855 393 Q CB -0.357 28.349 28.738 -0.052 0.000 0.918 393 Q HN 0.689 nan 8.270 nan 0.000 0.444 394 A N 0.992 123.819 122.820 0.011 0.000 1.902 394 A HA -0.165 4.155 4.320 0.001 0.000 0.217 394 A C 2.022 179.684 177.584 0.131 0.000 1.181 394 A CA 1.082 53.207 52.037 0.146 0.000 0.623 394 A CB -0.556 18.530 19.000 0.143 0.000 0.818 394 A HN 0.292 nan 8.150 nan 0.000 0.443 395 I N -0.968 119.623 120.570 0.035 0.000 2.286 395 I HA -0.233 3.938 4.170 0.001 0.000 0.248 395 I C 2.628 178.734 176.117 -0.017 0.000 1.115 395 I CA 1.606 62.919 61.300 0.021 0.000 1.392 395 I CB -0.186 37.782 38.000 -0.053 0.000 1.065 395 I HN 0.293 nan 8.210 nan 0.000 0.418 396 R N 1.484 121.981 120.500 -0.005 0.000 2.096 396 R HA -0.170 4.171 4.340 0.001 0.000 0.235 396 R C 2.110 178.440 176.300 0.050 0.000 1.127 396 R CA 1.716 57.838 56.100 0.037 0.000 0.968 396 R CB -0.289 30.019 30.300 0.012 0.000 0.861 396 R HN 0.228 nan 8.270 nan 0.000 0.440 397 K N -1.664 118.677 120.400 -0.097 0.000 2.128 397 K HA -0.040 4.281 4.320 0.001 0.000 0.202 397 K C 1.255 177.619 176.600 -0.392 0.000 1.050 397 K CA 0.963 57.087 56.287 -0.271 0.000 0.966 397 K CB 0.060 32.206 32.500 -0.590 0.000 0.759 397 K HN 0.188 nan 8.250 nan 0.000 0.454 398 Y N -0.681 119.524 120.300 -0.158 0.000 2.441 398 Y HA 0.208 4.759 4.550 0.000 0.000 0.288 398 Y C 1.572 176.832 175.900 -1.066 0.000 1.118 398 Y CA 0.561 58.453 58.100 -0.345 0.000 1.215 398 Y CB 0.280 38.621 38.460 -0.198 0.000 1.118 398 Y HN 0.329 nan 8.280 nan 0.000 0.547 399 G N 0.467 108.720 108.800 -0.912 0.000 2.848 399 G HA2 -0.291 3.669 3.960 0.001 0.000 0.246 399 G HA3 -0.291 3.669 3.960 0.001 0.000 0.246 399 G C 0.778 175.352 174.900 -0.543 0.000 1.374 399 G CA 0.076 44.474 45.100 -1.169 0.000 0.982 399 G HN 0.218 nan 8.290 nan 0.000 0.563 400 R N 1.178 121.235 120.500 -0.739 0.000 2.388 400 R HA 0.217 4.557 4.340 0.001 0.000 0.247 400 R C 0.069 175.660 176.300 -1.182 0.000 0.931 400 R CA 0.211 55.775 56.100 -0.894 0.000 1.082 400 R CB 0.217 30.098 30.300 -0.698 0.000 1.135 400 R HN 0.335 nan 8.270 nan 0.000 0.525 401 D N 0.458 120.455 120.400 -0.672 0.000 2.551 401 D HA -0.041 4.599 4.640 0.001 0.000 0.223 401 D C 0.532 176.640 176.300 -0.320 0.000 1.144 401 D CA -0.152 53.581 54.000 -0.446 0.000 1.025 401 D CB -0.015 40.644 40.800 -0.235 0.000 1.085 401 D HN 0.015 nan 8.370 nan 0.000 0.506 402 F N 1.124 121.027 119.950 -0.077 0.000 2.192 402 F HA -0.187 4.340 4.527 0.000 0.000 0.301 402 F C 2.432 178.208 175.800 -0.040 0.000 1.079 402 F CA 0.649 58.634 58.000 -0.025 0.000 1.303 402 F CB -0.787 38.192 39.000 -0.036 0.000 1.024 402 F HN 0.311 nan 8.300 nan 0.000 0.494 403 Q N 1.005 120.849 119.800 0.073 0.000 2.050 403 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 403 Q C 2.251 178.200 176.000 -0.085 0.000 0.980 403 Q CA 2.083 57.888 55.803 0.003 0.000 0.840 403 Q CB -0.722 28.003 28.738 -0.022 0.000 0.898 403 Q HN 0.322 nan 8.270 nan 0.000 0.424 404 A N -0.066 122.635 122.820 -0.198 0.000 1.902 404 A HA -0.120 4.201 4.320 0.001 0.000 0.217 404 A C 2.187 179.554 177.584 -0.362 0.000 1.181 404 A CA 1.489 53.273 52.037 -0.423 0.000 0.623 404 A CB -0.736 17.772 19.000 -0.820 0.000 0.818 404 A HN 0.458 nan 8.150 nan 0.000 0.443 405 I N -0.491 119.972 120.570 -0.179 0.000 2.226 405 I HA -0.232 3.938 4.170 0.001 0.000 0.245 405 I C 2.872 178.992 176.117 0.004 0.000 1.100 405 I CA 1.553 62.844 61.300 -0.014 0.000 1.374 405 I CB -0.190 37.904 38.000 0.155 0.000 1.057 405 I HN 0.425 nan 8.210 nan 0.000 0.413 406 S N 0.549 116.265 115.700 0.026 0.000 2.356 406 S HA -0.240 4.231 4.470 0.001 0.000 0.223 406 S C 1.834 176.412 174.600 -0.038 0.000 1.032 406 S CA 1.895 60.102 58.200 0.013 0.000 1.005 406 S CB -0.348 62.869 63.200 0.029 0.000 0.867 406 S HN 0.367 nan 8.310 nan 0.000 0.449 407 D N 0.787 121.148 120.400 -0.064 0.000 2.104 407 D HA -0.084 4.557 4.640 0.001 0.000 0.194 407 D C 2.141 178.402 176.300 -0.065 0.000 0.994 407 D CA 1.294 55.251 54.000 -0.072 0.000 0.830 407 D CB -0.761 39.979 40.800 -0.100 0.000 0.959 407 D HN 0.317 nan 8.370 nan 0.000 0.452 408 V N 1.188 121.058 119.914 -0.074 0.000 2.295 408 V HA -0.218 3.903 4.120 0.001 0.000 0.246 408 V C 2.467 178.545 176.094 -0.026 0.000 1.049 408 V CA 1.218 63.498 62.300 -0.032 0.000 1.024 408 V CB -0.320 31.509 31.823 0.008 0.000 0.648 408 V HN 0.195 nan 8.190 nan 0.000 0.447 409 I N -0.208 120.341 120.570 -0.036 0.000 2.546 409 I HA 0.009 4.179 4.170 0.001 0.000 0.255 409 I C 2.185 178.256 176.117 -0.076 0.000 1.163 409 I CA 1.126 62.393 61.300 -0.054 0.000 1.457 409 I CB -0.677 37.285 38.000 -0.063 0.000 1.092 409 I HN 0.495 nan 8.210 nan 0.000 0.434 410 G N 1.773 110.531 108.800 -0.070 0.000 2.507 410 G HA2 -0.386 3.575 3.960 0.001 0.000 0.240 410 G HA3 -0.386 3.575 3.960 0.001 0.000 0.240 410 G C 0.754 175.601 174.900 -0.089 0.000 1.119 410 G CA 0.692 45.750 45.100 -0.070 0.000 0.664 410 G HN 0.540 nan 8.290 nan 0.000 0.516 411 N N -0.137 118.485 118.700 -0.130 0.000 2.338 411 N HA 0.253 4.993 4.740 0.001 0.000 0.251 411 N C -0.275 175.101 175.510 -0.223 0.000 1.199 411 N CA -0.050 52.907 53.050 -0.154 0.000 0.879 411 N CB 0.467 38.865 38.487 -0.148 0.000 1.159 411 N HN 0.324 nan 8.380 nan 0.000 0.514 412 K N 0.938 121.209 120.400 -0.215 0.000 2.545 412 K HA 0.228 4.549 4.320 0.001 0.000 0.252 412 K C -0.182 176.360 176.600 -0.097 0.000 0.948 412 K CA -0.386 55.754 56.287 -0.245 0.000 0.827 412 K CB 2.243 34.490 32.500 -0.421 0.000 1.128 412 K HN 0.293 nan 8.250 nan 0.000 0.429 413 S N 0.563 116.226 115.700 -0.062 0.000 2.606 413 S HA 0.080 4.550 4.470 0.001 0.000 0.257 413 S C 1.610 176.228 174.600 0.029 0.000 1.327 413 S CA -0.489 57.702 58.200 -0.015 0.000 0.984 413 S CB 0.504 63.696 63.200 -0.013 0.000 0.941 413 S HN 0.246 nan 8.310 nan 0.000 0.576 414 V N 1.255 121.188 119.914 0.032 0.000 2.287 414 V HA -0.153 3.967 4.120 0.001 0.000 0.248 414 V C 2.549 178.648 176.094 0.009 0.000 1.053 414 V CA 1.919 64.248 62.300 0.048 0.000 1.027 414 V CB -1.427 30.422 31.823 0.044 0.000 0.646 414 V HN 0.771 nan 8.190 nan 0.000 0.447 415 V N -0.310 119.605 119.914 0.002 0.000 2.295 415 V HA -0.338 3.782 4.120 0.001 0.000 0.246 415 V C 2.593 178.727 176.094 0.066 0.000 1.049 415 V CA 2.486 64.782 62.300 -0.007 0.000 1.024 415 V CB -0.420 31.403 31.823 -0.000 0.000 0.648 415 V HN 0.635 nan 8.190 nan 0.000 0.447 416 Q N -0.863 119.007 119.800 0.117 0.000 2.197 416 Q HA -0.192 4.149 4.340 0.001 0.000 0.207 416 Q C 2.180 178.444 176.000 0.440 0.000 0.984 416 Q CA 2.098 58.050 55.803 0.249 0.000 0.869 416 Q CB -0.248 28.581 28.738 0.151 0.000 0.906 416 Q HN 0.643 nan 8.270 nan 0.000 0.426 417 V N 0.892 121.008 119.914 0.336 0.000 2.379 417 V HA -0.221 3.899 4.120 0.001 0.000 0.245 417 V C 2.098 178.438 176.094 0.410 0.000 1.044 417 V CA 1.536 64.095 62.300 0.432 0.000 1.036 417 V CB -0.390 31.637 31.823 0.340 0.000 0.664 417 V HN 0.271 nan 8.190 nan 0.000 0.453 418 K N 0.191 120.615 120.400 0.040 0.000 2.063 418 K HA -0.179 4.141 4.320 0.001 0.000 0.208 418 K C 2.062 178.708 176.600 0.077 0.000 1.048 418 K CA 1.567 57.709 56.287 -0.242 0.000 0.928 418 K CB -0.372 31.828 32.500 -0.499 0.000 0.713 418 K HN 0.514 nan 8.250 nan 0.000 0.442 419 N N 0.480 119.266 118.700 0.143 0.000 2.084 419 N HA -0.183 4.558 4.740 0.001 0.000 0.190 419 N C 1.841 177.489 175.510 0.229 0.000 1.030 419 N CA 1.154 54.303 53.050 0.166 0.000 0.849 419 N CB -0.292 38.305 38.487 0.183 0.000 1.012 419 N HN 0.098 nan 8.380 nan 0.000 0.423 420 F N 1.501 121.560 119.950 0.181 0.000 2.115 420 F HA -0.245 4.283 4.527 0.001 0.000 0.300 420 F C 2.030 177.889 175.800 0.097 0.000 1.092 420 F CA 1.383 59.414 58.000 0.052 0.000 1.245 420 F CB -0.525 38.348 39.000 -0.212 0.000 0.995 420 F HN -0.088 nan 8.300 nan 0.000 0.481 421 F N -0.109 119.937 119.950 0.159 0.000 2.120 421 F HA -0.267 4.260 4.527 0.001 0.000 0.300 421 F C 2.287 178.057 175.800 -0.050 0.000 1.095 421 F CA 1.901 59.951 58.000 0.084 0.000 1.249 421 F CB -0.849 38.238 39.000 0.145 0.000 0.995 421 F HN -0.149 nan 8.300 nan 0.000 0.480 422 V N -0.102 119.891 119.914 0.132 0.000 2.273 422 V HA -0.234 3.887 4.120 0.001 0.000 0.242 422 V C 2.060 178.081 176.094 -0.121 0.000 1.035 422 V CA 1.812 64.121 62.300 0.015 0.000 1.013 422 V CB -0.678 31.153 31.823 0.013 0.000 0.652 422 V HN 0.305 nan 8.190 nan 0.000 0.452 423 N N -0.321 118.270 118.700 -0.182 0.000 2.149 423 N HA -0.195 4.545 4.740 0.001 0.000 0.188 423 N C 1.414 176.520 175.510 -0.673 0.000 1.019 423 N CA 1.766 54.583 53.050 -0.388 0.000 0.857 423 N CB -0.232 38.026 38.487 -0.382 0.000 0.997 423 N HN 0.568 nan 8.380 nan 0.000 0.426 424 Y N 0.408 120.360 120.300 -0.580 0.000 2.555 424 Y HA 0.263 4.814 4.550 0.001 0.000 0.259 424 Y C 1.995 177.617 175.900 -0.464 0.000 1.179 424 Y CA -0.516 57.172 58.100 -0.686 0.000 1.230 424 Y CB 0.093 37.889 38.460 -1.106 0.000 1.146 424 Y HN -0.083 nan 8.280 nan 0.000 0.526 425 R N 0.911 121.279 120.500 -0.220 0.000 2.133 425 R HA -0.247 4.093 4.340 0.001 0.000 0.245 425 R C 1.968 178.221 176.300 -0.079 0.000 1.137 425 R CA 2.230 58.270 56.100 -0.100 0.000 0.947 425 R CB -0.003 30.267 30.300 -0.049 0.000 0.865 425 R HN 0.297 nan 8.270 nan 0.000 0.437 426 R N -0.553 119.875 120.500 -0.120 0.000 2.062 426 R HA -0.007 4.333 4.340 0.001 0.000 0.226 426 R C 2.516 178.753 176.300 -0.105 0.000 1.125 426 R CA 1.365 57.409 56.100 -0.095 0.000 0.966 426 R CB -0.206 30.032 30.300 -0.104 0.000 0.861 426 R HN 0.257 nan 8.270 nan 0.000 0.433 427 R N -0.349 120.030 120.500 -0.202 0.000 2.120 427 R HA -0.073 4.267 4.340 0.001 0.000 0.234 427 R C 0.840 177.016 176.300 -0.207 0.000 1.123 427 R CA 1.039 56.976 56.100 -0.270 0.000 0.975 427 R CB 0.024 30.063 30.300 -0.435 0.000 0.866 427 R HN 0.114 nan 8.270 nan 0.000 0.446 428 F N 0.575 120.503 119.950 -0.037 0.000 2.684 428 F HA 0.211 4.738 4.527 0.001 0.000 0.298 428 F C -0.042 175.737 175.800 -0.035 0.000 1.120 428 F CA -1.359 56.617 58.000 -0.039 0.000 1.332 428 F CB -0.778 38.183 39.000 -0.065 0.000 0.986 428 F HN -0.073 nan 8.300 nan 0.000 0.524 429 N N 0.705 119.479 118.700 0.123 0.000 2.702 429 N HA -0.251 4.490 4.740 0.001 0.000 0.255 429 N C 1.239 176.797 175.510 0.080 0.000 0.983 429 N CA 0.366 53.463 53.050 0.079 0.000 0.768 429 N CB -1.022 37.510 38.487 0.074 0.000 0.918 429 N HN 0.355 nan 8.380 nan 0.000 0.540 430 I N -0.825 119.787 120.570 0.071 0.000 2.423 430 I HA -0.256 3.914 4.170 0.001 0.000 0.254 430 I C 1.561 177.738 176.117 0.099 0.000 1.151 430 I CA 1.156 62.490 61.300 0.057 0.000 1.421 430 I CB -0.217 37.782 38.000 -0.002 0.000 1.079 430 I HN 0.260 nan 8.210 nan 0.000 0.431 431 D N 0.998 121.452 120.400 0.092 0.000 2.117 431 D HA -0.144 4.496 4.640 0.001 0.000 0.198 431 D C 2.144 178.501 176.300 0.096 0.000 0.982 431 D CA 1.118 55.178 54.000 0.100 0.000 0.828 431 D CB -0.101 40.743 40.800 0.074 0.000 0.967 431 D HN 0.383 nan 8.370 nan 0.000 0.464 432 E N 0.012 120.259 120.200 0.078 0.000 2.072 432 E HA -0.096 4.254 4.350 0.001 0.000 0.191 432 E C 2.220 178.871 176.600 0.085 0.000 0.985 432 E CA 0.552 56.995 56.400 0.071 0.000 0.801 432 E CB 0.174 29.908 29.700 0.057 0.000 0.750 432 E HN 0.092 nan 8.360 nan 0.000 0.452 433 V N 1.588 121.556 119.914 0.090 0.000 2.307 433 V HA -0.251 3.869 4.120 0.001 0.000 0.245 433 V C 2.349 178.536 176.094 0.155 0.000 1.045 433 V CA 1.423 63.782 62.300 0.099 0.000 1.024 433 V CB -0.468 31.395 31.823 0.066 0.000 0.651 433 V HN 0.257 nan 8.190 nan 0.000 0.449 434 L N 0.439 121.768 121.223 0.178 0.000 2.012 434 L HA -0.268 4.073 4.340 0.001 0.000 0.210 434 L C 2.860 179.885 176.870 0.259 0.000 1.073 434 L CA 2.254 57.243 54.840 0.249 0.000 0.748 434 L CB -0.752 41.458 42.059 0.252 0.000 0.891 434 L HN 0.548 nan 8.230 nan 0.000 0.431 435 Q N -0.135 119.769 119.800 0.173 0.000 2.291 435 Q HA -0.229 4.111 4.340 0.001 0.000 0.206 435 Q C 1.698 177.763 176.000 0.109 0.000 0.976 435 Q CA 1.510 57.390 55.803 0.129 0.000 0.875 435 Q CB -0.220 28.571 28.738 0.088 0.000 0.927 435 Q HN 0.540 nan 8.270 nan 0.000 0.450 436 E N -0.151 120.124 120.200 0.126 0.000 2.216 436 E HA -0.128 4.222 4.350 0.001 0.000 0.192 436 E C 1.384 178.059 176.600 0.125 0.000 0.988 436 E CA 0.666 57.124 56.400 0.097 0.000 0.834 436 E CB -0.101 29.650 29.700 0.085 0.000 0.772 436 E HN 0.567 nan 8.360 nan 0.000 0.479 437 W N 2.133 123.443 121.300 0.016 0.000 2.418 437 W HA -0.082 4.578 4.660 0.000 0.000 0.292 437 W C 1.458 177.980 176.519 0.005 0.000 1.213 437 W CA 1.106 58.456 57.345 0.007 0.000 1.283 437 W CB 0.139 29.614 29.460 0.024 0.000 1.119 437 W HN -0.037 nan 8.180 nan 0.000 0.542 438 E N 0.031 120.213 120.200 -0.029 0.000 2.268 438 E HA -0.140 4.211 4.350 0.001 0.000 0.195 438 E C 2.188 178.655 176.600 -0.220 0.000 0.995 438 E CA 1.027 57.299 56.400 -0.212 0.000 0.836 438 E CB -0.358 29.340 29.700 -0.004 0.000 0.763 438 E HN 0.304 nan 8.360 nan 0.000 0.491 439 A N 0.912 123.651 122.820 -0.136 0.000 2.168 439 A HA -0.074 4.246 4.320 0.001 0.000 0.215 439 A C 0.799 178.292 177.584 -0.152 0.000 1.152 439 A CA 0.717 52.688 52.037 -0.110 0.000 0.716 439 A CB 0.057 19.026 19.000 -0.053 0.000 0.794 439 A HN 0.118 nan 8.150 nan 0.000 0.465 440 E N 0.000 120.053 120.200 -0.244 0.000 2.725 440 E HA 0.000 4.350 4.350 0.001 0.000 0.291 440 E CA 0.000 56.255 56.400 -0.241 0.000 0.976 440 E CB 0.000 29.584 29.700 -0.193 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440