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 3puf_1_L DATA FIRST_RESID 10 DATA SEQUENCE ERHRVHLRXX XXRDAVPATL HLLPCEVAVD GPAPVGRFFT PAIRQGPEGL DATA SEQUENCE EVSFRGRCLR GEEVAVPPGL VGYVMVTEXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX IGATANFSRF TLWGLETIPG PDAKVRGALT WPSLAAAIHA DATA SEQUENCE QV 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.379 176.600 -0.369 0.000 1.382 10 E CA 0.000 56.188 56.400 -0.353 0.000 0.976 10 E CB 0.000 29.421 29.700 -0.465 0.000 0.812 11 R N 1.985 122.234 120.500 -0.419 0.000 2.299 11 R HA 0.023 4.363 4.340 -0.000 0.000 0.197 11 R C 1.567 177.776 176.300 -0.153 0.000 0.971 11 R CA 1.717 57.694 56.100 -0.205 0.000 1.030 11 R CB -1.179 29.066 30.300 -0.091 0.000 0.932 11 R HN 0.740 nan 8.270 nan 0.000 0.477 12 H N -1.362 117.711 119.070 0.006 0.000 2.544 12 H HA 0.245 4.801 4.556 -0.000 0.000 0.269 12 H C 0.121 175.444 175.328 -0.008 0.000 0.970 12 H CA -0.147 55.900 56.048 -0.002 0.000 1.219 12 H CB 0.351 30.111 29.762 -0.004 0.000 1.421 12 H HN 0.247 nan 8.280 nan 0.000 0.555 13 R N 1.455 121.962 120.500 0.012 0.000 2.338 13 R HA 0.475 4.815 4.340 -0.000 0.000 0.317 13 R C -1.181 175.118 176.300 -0.001 0.000 0.968 13 R CA -0.584 55.522 56.100 0.010 0.000 0.849 13 R CB 2.594 32.910 30.300 0.027 0.000 1.128 13 R HN -0.063 nan 8.270 nan 0.000 0.448 14 V N 3.933 123.827 119.914 -0.033 0.000 2.326 14 V HA 0.209 4.329 4.120 -0.000 0.000 0.281 14 V C -0.216 175.848 176.094 -0.051 0.000 1.015 14 V CA -0.854 61.441 62.300 -0.009 0.000 0.823 14 V CB 0.980 32.798 31.823 -0.008 0.000 1.009 14 V HN 0.760 nan 8.190 nan 0.000 0.436 15 H N 3.625 122.685 119.070 -0.018 0.000 2.660 15 H HA 0.400 4.956 4.556 -0.000 0.000 0.374 15 H C 0.618 175.931 175.328 -0.024 0.000 1.291 15 H CA -0.324 55.713 56.048 -0.020 0.000 1.437 15 H CB 0.673 30.424 29.762 -0.018 0.000 1.509 15 H HN 0.597 nan 8.280 nan 0.000 0.614 16 L N -1.274 120.018 121.223 0.114 0.000 2.416 16 L HA 0.364 4.704 4.340 -0.000 0.000 0.212 16 L C 1.084 177.978 176.870 0.040 0.000 1.200 16 L CA -0.572 54.291 54.840 0.039 0.000 0.841 16 L CB -1.111 40.959 42.059 0.019 0.000 1.299 16 L HN 0.708 nan 8.230 nan 0.000 0.538 23 D N 1.336 121.754 120.400 0.030 0.000 2.358 23 D HA 0.553 5.193 4.640 -0.000 0.000 0.258 23 D C -0.142 176.171 176.300 0.022 0.000 1.223 23 D CA 1.084 55.098 54.000 0.023 0.000 0.886 23 D CB 1.149 41.959 40.800 0.017 0.000 1.120 23 D HN 0.696 nan 8.370 nan 0.000 0.482 24 A N 3.364 126.197 122.820 0.021 0.000 2.524 24 A HA 0.421 4.741 4.320 -0.000 0.000 0.286 24 A C -0.743 176.853 177.584 0.019 0.000 1.203 24 A CA -0.697 51.353 52.037 0.023 0.000 0.736 24 A CB 1.371 20.389 19.000 0.030 0.000 1.322 24 A HN 0.381 nan 8.150 nan 0.000 0.424 25 V N 1.640 121.568 119.914 0.023 0.000 2.655 25 V HA 0.355 4.475 4.120 -0.000 0.000 0.300 25 V C -2.110 174.003 176.094 0.031 0.000 1.044 25 V CA -1.241 61.074 62.300 0.025 0.000 1.095 25 V CB 0.499 32.338 31.823 0.027 0.000 0.952 25 V HN 0.731 nan 8.190 nan 0.000 0.485 26 P HA 0.230 nan 4.420 nan 0.000 0.264 26 P C -0.472 176.870 177.300 0.071 0.000 1.193 26 P CA 0.123 63.253 63.100 0.049 0.000 0.763 26 P CB 0.415 32.140 31.700 0.042 0.000 0.810 27 A N 3.298 126.179 122.820 0.102 0.000 2.498 27 A HA 0.369 4.689 4.320 -0.000 0.000 0.239 27 A C 0.508 178.122 177.584 0.051 0.000 1.068 27 A CA 0.101 52.186 52.037 0.079 0.000 0.766 27 A CB -0.414 18.641 19.000 0.092 0.000 1.003 27 A HN 0.596 nan 8.150 nan 0.000 0.497 28 T N 1.866 116.421 114.554 0.002 0.000 2.781 28 T HA 0.597 4.947 4.350 -0.000 0.000 0.305 28 T C -0.248 174.364 174.700 -0.148 0.000 1.001 28 T CA -0.465 61.607 62.100 -0.047 0.000 0.950 28 T CB -0.013 68.861 68.868 0.011 0.000 0.955 28 T HN 0.412 nan 8.240 nan 0.000 0.471 29 L N 3.886 124.964 121.223 -0.242 0.000 2.331 29 L HA 0.588 4.928 4.340 -0.000 0.000 0.275 29 L C 0.059 176.746 176.870 -0.305 0.000 1.022 29 L CA -1.119 53.556 54.840 -0.276 0.000 0.812 29 L CB 1.411 43.218 42.059 -0.420 0.000 1.257 29 L HN 0.637 nan 8.230 nan 0.000 0.435 30 H N 2.959 122.064 119.070 0.058 0.000 2.667 30 H HA 0.331 4.887 4.556 -0.000 0.000 0.353 30 H C -1.205 174.197 175.328 0.123 0.000 1.072 30 H CA -0.688 55.490 56.048 0.217 0.000 1.214 30 H CB 3.127 32.992 29.762 0.171 0.000 1.600 30 H HN 0.290 nan 8.280 nan 0.000 0.527 31 L N 4.818 126.262 121.223 0.368 0.000 2.297 31 L HA 0.304 4.644 4.340 -0.000 0.000 0.277 31 L C -0.879 176.156 176.870 0.275 0.000 1.040 31 L CA -0.321 54.639 54.840 0.201 0.000 0.867 31 L CB 0.018 42.170 42.059 0.154 0.000 1.244 31 L HN 0.408 nan 8.230 nan 0.000 0.433 32 L N 6.380 127.671 121.223 0.114 0.000 2.417 32 L HA 0.401 4.741 4.340 -0.000 0.000 0.268 32 L C -1.193 175.718 176.870 0.069 0.000 1.158 32 L CA -1.303 53.566 54.840 0.047 0.000 0.819 32 L CB 0.225 42.143 42.059 -0.235 0.000 1.112 32 L HN 0.500 nan 8.230 nan 0.000 0.458 33 P HA 0.081 nan 4.420 nan 0.000 0.255 33 P C -0.664 176.674 177.300 0.062 0.000 1.427 33 P CA -0.111 63.045 63.100 0.094 0.000 0.863 33 P CB -0.178 31.599 31.700 0.129 0.000 1.444 34 C N -2.556 116.764 119.300 0.032 0.000 2.994 34 C HA 0.731 5.191 4.460 -0.000 0.000 0.305 34 C C -0.282 174.713 174.990 0.007 0.000 1.251 34 C CA -1.283 57.759 59.018 0.039 0.000 1.478 34 C CB 1.438 29.235 27.740 0.095 0.000 1.922 34 C HN 0.065 nan 8.230 nan 0.000 0.472 35 E N 0.858 121.070 120.200 0.021 0.000 2.259 35 E HA 0.596 4.946 4.350 -0.000 0.000 0.281 35 E C -0.964 175.649 176.600 0.021 0.000 1.027 35 E CA -0.315 56.088 56.400 0.006 0.000 0.838 35 E CB 1.045 30.750 29.700 0.009 0.000 1.066 35 E HN 0.654 nan 8.360 nan 0.000 0.401 36 V N 5.555 125.468 119.914 -0.003 0.000 2.349 36 V HA 0.376 4.496 4.120 -0.000 0.000 0.284 36 V C 1.077 177.171 176.094 -0.001 0.000 1.014 36 V CA -0.015 62.294 62.300 0.015 0.000 0.826 36 V CB 0.759 32.575 31.823 -0.012 0.000 1.009 36 V HN 0.933 nan 8.190 nan 0.000 0.431 37 A N 4.517 127.341 122.820 0.007 0.000 1.903 37 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 37 A C 1.386 178.966 177.584 -0.007 0.000 1.191 37 A CA 1.937 53.973 52.037 -0.001 0.000 0.638 37 A CB -0.191 18.809 19.000 0.000 0.000 0.823 37 A HN 0.751 nan 8.150 nan 0.000 0.451 38 V N 1.162 121.073 119.914 -0.005 0.000 2.872 38 V HA 0.189 4.309 4.120 -0.000 0.000 0.307 38 V C -0.955 175.129 176.094 -0.016 0.000 1.072 38 V CA 0.098 62.393 62.300 -0.009 0.000 1.148 38 V CB 0.731 32.550 31.823 -0.006 0.000 0.954 38 V HN 0.491 nan 8.190 nan 0.000 0.490 39 D N 4.406 124.798 120.400 -0.014 0.000 2.542 39 D HA 0.695 5.335 4.640 -0.000 0.000 0.252 39 D C 0.059 176.352 176.300 -0.012 0.000 1.222 39 D CA 0.765 54.755 54.000 -0.017 0.000 0.895 39 D CB 1.436 42.227 40.800 -0.015 0.000 1.207 39 D HN 1.044 nan 8.370 nan 0.000 0.558 40 G N 2.262 111.054 108.800 -0.013 0.000 2.352 40 G HA2 0.215 4.175 3.960 -0.000 0.000 0.283 40 G HA3 0.215 4.175 3.960 -0.000 0.000 0.283 40 G C -2.622 172.276 174.900 -0.004 0.000 1.308 40 G CA -0.869 44.227 45.100 -0.005 0.000 0.892 40 G HN 0.351 nan 8.290 nan 0.000 0.504 41 P HA 0.650 nan 4.420 nan 0.000 0.272 41 P C -0.426 176.884 177.300 0.017 0.000 1.230 41 P CA 0.397 63.504 63.100 0.013 0.000 0.788 41 P CB 1.385 33.097 31.700 0.020 0.000 0.949 42 A N 1.998 124.835 122.820 0.029 0.000 2.540 42 A HA 0.516 4.836 4.320 -0.000 0.000 0.297 42 A C -2.707 174.930 177.584 0.089 0.000 1.056 42 A CA -0.923 51.141 52.037 0.046 0.000 0.700 42 A CB 1.141 20.150 19.000 0.014 0.000 1.280 42 A HN 0.502 nan 8.150 nan 0.000 0.398 43 P HA 0.213 nan 4.420 nan 0.000 0.230 43 P C 0.903 178.357 177.300 0.256 0.000 1.791 43 P CA -0.034 63.189 63.100 0.205 0.000 1.020 43 P CB -0.025 31.835 31.700 0.266 0.000 1.977 44 V N 1.524 121.540 119.914 0.169 0.000 2.332 44 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 44 V C 2.685 178.907 176.094 0.213 0.000 1.055 44 V CA 2.540 64.945 62.300 0.175 0.000 1.038 44 V CB -1.489 30.385 31.823 0.085 0.000 0.651 44 V HN 0.429 nan 8.190 nan 0.000 0.450 45 G N -0.964 107.927 108.800 0.152 0.000 2.509 45 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 45 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 45 G C 1.783 176.725 174.900 0.071 0.000 1.124 45 G CA 0.388 45.558 45.100 0.116 0.000 0.776 45 G HN 0.446 nan 8.290 nan 0.000 0.547 46 R N -1.536 118.998 120.500 0.058 0.000 2.123 46 R HA 0.270 4.610 4.340 -0.000 0.000 0.209 46 R C 1.853 178.042 176.300 -0.184 0.000 1.078 46 R CA 0.375 56.419 56.100 -0.093 0.000 1.028 46 R CB -0.060 30.140 30.300 -0.166 0.000 0.939 46 R HN 0.375 nan 8.270 nan 0.000 0.463 47 F N -1.057 118.937 119.950 0.074 0.000 2.289 47 F HA 0.090 4.617 4.527 0.000 0.000 0.280 47 F C 1.860 177.718 175.800 0.097 0.000 1.045 47 F CA 0.479 58.527 58.000 0.080 0.000 1.236 47 F CB -0.681 38.380 39.000 0.102 0.000 1.116 47 F HN -0.165 nan 8.300 nan 0.000 0.550 48 F N 1.344 121.399 119.950 0.175 0.000 2.000 48 F HA -0.207 4.320 4.527 -0.000 0.000 0.295 48 F C 2.609 178.401 175.800 -0.013 0.000 1.159 48 F CA 2.404 60.411 58.000 0.012 0.000 1.171 48 F CB -0.989 37.954 39.000 -0.095 0.000 0.971 48 F HN -0.097 nan 8.300 nan 0.000 0.479 49 T N 1.294 115.972 114.554 0.207 0.000 2.624 49 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 49 T C -0.541 174.177 174.700 0.031 0.000 1.050 49 T CA 2.203 64.383 62.100 0.133 0.000 1.163 49 T CB -1.845 67.134 68.868 0.186 0.000 0.861 49 T HN 0.245 nan 8.240 nan 0.000 0.443 50 P HA 0.289 nan 4.420 nan 0.000 0.233 50 P C 0.869 178.145 177.300 -0.041 0.000 1.167 50 P CA 0.613 63.707 63.100 -0.011 0.000 0.770 50 P CB -0.133 31.556 31.700 -0.019 0.000 0.837 51 A N -0.582 122.188 122.820 -0.083 0.000 2.275 51 A HA 0.158 4.478 4.320 -0.000 0.000 0.212 51 A C 0.971 178.459 177.584 -0.160 0.000 1.201 51 A CA -0.173 51.795 52.037 -0.114 0.000 0.843 51 A CB -0.800 18.128 19.000 -0.120 0.000 0.873 51 A HN 0.113 nan 8.150 nan 0.000 0.492 52 I N 1.645 122.113 120.570 -0.170 0.000 2.505 52 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 52 I C 1.000 177.110 176.117 -0.012 0.000 1.104 52 I CA -0.178 61.056 61.300 -0.111 0.000 1.387 52 I CB 0.403 38.379 38.000 -0.040 0.000 1.404 52 I HN 0.330 nan 8.210 nan 0.000 0.528 53 R N 4.332 124.839 120.500 0.011 0.000 2.265 53 R HA 0.320 4.660 4.340 -0.000 0.000 0.319 53 R C 0.232 176.562 176.300 0.050 0.000 1.006 53 R CA -0.607 55.507 56.100 0.024 0.000 0.880 53 R CB 0.344 30.654 30.300 0.016 0.000 1.077 53 R HN 0.668 nan 8.270 nan 0.000 0.454 54 Q N 0.996 120.819 119.800 0.038 0.000 2.415 54 Q HA 0.143 4.483 4.340 -0.000 0.000 0.206 54 Q C 1.253 177.268 176.000 0.025 0.000 0.946 54 Q CA 0.789 56.613 55.803 0.035 0.000 0.951 54 Q CB 0.470 29.225 28.738 0.028 0.000 1.026 54 Q HN 0.982 nan 8.270 nan 0.000 0.510 55 G N 1.674 110.489 108.800 0.026 0.000 2.720 55 G HA2 0.172 4.132 3.960 -0.000 0.000 0.237 55 G HA3 0.172 4.132 3.960 -0.000 0.000 0.237 55 G C -2.242 172.668 174.900 0.017 0.000 1.239 55 G CA -0.879 44.233 45.100 0.020 0.000 0.847 55 G HN 0.093 nan 8.290 nan 0.000 0.593 56 P HA 0.358 nan 4.420 nan 0.000 0.274 56 P C 0.098 177.404 177.300 0.011 0.000 1.256 56 P CA -0.193 62.911 63.100 0.007 0.000 0.795 56 P CB 0.587 32.289 31.700 0.004 0.000 1.038 57 E N -2.183 118.020 120.200 0.006 0.000 3.303 57 E HA 0.016 4.366 4.350 -0.000 0.000 0.302 57 E C 0.466 177.072 176.600 0.010 0.000 0.902 57 E CA 0.932 57.337 56.400 0.009 0.000 1.042 57 E CB -2.130 27.579 29.700 0.016 0.000 1.528 57 E HN 1.273 nan 8.360 nan 0.000 0.424 58 G N -1.503 107.297 108.800 -0.001 0.000 2.619 58 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.686 58 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.686 58 G C -0.291 174.618 174.900 0.017 0.000 1.256 58 G CA -0.571 44.520 45.100 -0.015 0.000 0.826 58 G HN 0.693 nan 8.290 nan 0.000 0.619 59 L N 0.712 121.933 121.223 -0.003 0.000 2.467 59 L HA 0.581 4.921 4.340 -0.000 0.000 0.270 59 L C 1.072 178.103 176.870 0.268 0.000 1.205 59 L CA 0.747 55.647 54.840 0.100 0.000 0.828 59 L CB 0.510 42.618 42.059 0.081 0.000 1.101 59 L HN 1.194 nan 8.230 nan 0.000 0.479 60 E N 2.391 122.747 120.200 0.260 0.000 2.263 60 E HA 0.664 5.014 4.350 -0.000 0.000 0.268 60 E C -1.134 175.483 176.600 0.028 0.000 0.884 60 E CA -0.595 55.930 56.400 0.207 0.000 0.766 60 E CB 1.957 31.722 29.700 0.108 0.000 1.196 60 E HN 0.391 nan 8.360 nan 0.000 0.416 61 V N -0.828 119.001 119.914 -0.142 0.000 3.160 61 V HA 0.907 5.027 4.120 -0.000 0.000 0.310 61 V C 0.108 176.064 176.094 -0.229 0.000 1.181 61 V CA -1.115 60.964 62.300 -0.368 0.000 1.047 61 V CB 2.154 33.411 31.823 -0.943 0.000 1.068 61 V HN 0.691 nan 8.190 nan 0.000 0.441 62 S N 1.041 116.637 115.700 -0.172 0.000 2.500 62 S HA 0.804 5.274 4.470 -0.000 0.000 0.301 62 S C -1.302 173.329 174.600 0.051 0.000 1.092 62 S CA -0.257 57.914 58.200 -0.048 0.000 1.030 62 S CB 1.441 64.618 63.200 -0.037 0.000 1.031 62 S HN 0.703 nan 8.310 nan 0.000 0.483 63 F N 3.967 123.879 119.950 -0.064 0.000 2.539 63 F HA 0.484 5.011 4.527 -0.000 0.000 0.328 63 F C 0.449 176.224 175.800 -0.042 0.000 1.148 63 F CA -0.565 57.415 58.000 -0.033 0.000 0.940 63 F CB 0.673 39.664 39.000 -0.014 0.000 1.194 63 F HN 0.578 nan 8.300 nan 0.000 0.438 64 R N 4.001 124.114 120.500 -0.645 0.000 3.531 64 R HA -0.186 4.154 4.340 -0.000 0.000 0.280 64 R C 0.992 177.163 176.300 -0.214 0.000 1.130 64 R CA 0.912 56.717 56.100 -0.491 0.000 0.757 64 R CB -2.201 27.763 30.300 -0.561 0.000 1.218 64 R HN 1.625 nan 8.270 nan 0.000 0.454 65 G N -0.631 108.083 108.800 -0.144 0.000 2.184 65 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.264 65 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.264 65 G C 0.256 175.134 174.900 -0.037 0.000 0.975 65 G CA 0.681 45.737 45.100 -0.074 0.000 0.642 65 G HN 0.335 nan 8.290 nan 0.000 0.536 66 R N -0.148 120.339 120.500 -0.022 0.000 2.459 66 R HA 0.449 4.789 4.340 -0.000 0.000 0.281 66 R C 0.356 176.676 176.300 0.034 0.000 1.050 66 R CA -0.040 56.071 56.100 0.017 0.000 1.055 66 R CB 1.229 31.555 30.300 0.043 0.000 1.045 66 R HN 0.396 nan 8.270 nan 0.000 0.495 67 C N 5.639 124.962 119.300 0.039 0.000 2.394 67 C HA 0.436 4.896 4.460 -0.000 0.000 0.362 67 C C -0.004 175.035 174.990 0.081 0.000 1.268 67 C CA -0.522 58.523 59.018 0.045 0.000 1.828 67 C CB -1.290 26.475 27.740 0.042 0.000 2.442 67 C HN 0.560 nan 8.230 nan 0.000 0.549 68 L N 6.947 128.219 121.223 0.081 0.000 2.329 68 L HA 0.673 5.013 4.340 -0.000 0.000 0.279 68 L C 0.271 177.346 176.870 0.341 0.000 1.014 68 L CA -0.500 54.450 54.840 0.183 0.000 0.814 68 L CB 1.147 43.239 42.059 0.056 0.000 1.257 68 L HN 0.611 nan 8.230 nan 0.000 0.424 69 R N 1.400 122.165 120.500 0.443 0.000 2.514 69 R HA 0.718 5.058 4.340 -0.000 0.000 0.296 69 R C -0.644 175.791 176.300 0.225 0.000 1.012 69 R CA -0.531 55.788 56.100 0.366 0.000 0.897 69 R CB 2.396 32.801 30.300 0.175 0.000 1.184 69 R HN 0.870 nan 8.270 nan 0.000 0.440 70 G N 1.398 110.123 108.800 -0.126 0.000 2.708 70 G HA2 0.444 4.404 3.960 -0.000 0.000 0.289 70 G HA3 0.444 4.404 3.960 -0.000 0.000 0.289 70 G C -1.493 173.100 174.900 -0.511 0.000 1.416 70 G CA -0.678 44.106 45.100 -0.526 0.000 0.829 70 G HN 0.560 nan 8.290 nan 0.000 0.480 71 E N -0.152 119.794 120.200 -0.423 0.000 2.312 71 E HA 0.503 4.853 4.350 -0.000 0.000 0.267 71 E C -1.045 175.358 176.600 -0.328 0.000 0.894 71 E CA -0.855 55.365 56.400 -0.300 0.000 0.773 71 E CB 2.361 31.949 29.700 -0.187 0.000 1.241 71 E HN 0.222 nan 8.360 nan 0.000 0.432 72 E N 1.249 121.299 120.200 -0.250 0.000 2.344 72 E HA 0.167 4.517 4.350 -0.000 0.000 0.270 72 E C -0.763 175.662 176.600 -0.292 0.000 1.021 72 E CA -0.193 56.059 56.400 -0.246 0.000 0.887 72 E CB 1.719 31.327 29.700 -0.154 0.000 0.997 72 E HN 0.293 nan 8.360 nan 0.000 0.429 73 V N 2.897 122.535 119.914 -0.459 0.000 2.350 73 V HA 0.340 4.460 4.120 -0.000 0.000 0.285 73 V C 0.228 176.026 176.094 -0.493 0.000 1.014 73 V CA -0.791 61.174 62.300 -0.558 0.000 0.831 73 V CB 1.345 32.659 31.823 -0.848 0.000 1.000 73 V HN 0.720 nan 8.190 nan 0.000 0.433 74 A N 4.751 127.428 122.820 -0.238 0.000 2.340 74 A HA 0.654 4.974 4.320 -0.000 0.000 0.268 74 A C 0.023 177.580 177.584 -0.045 0.000 1.100 74 A CA -0.341 51.630 52.037 -0.111 0.000 0.803 74 A CB 0.722 19.677 19.000 -0.075 0.000 1.043 74 A HN 0.670 nan 8.150 nan 0.000 0.488 75 V N 4.944 124.871 119.914 0.022 0.000 2.529 75 V HA 0.148 4.268 4.120 -0.000 0.000 0.292 75 V C -1.510 174.587 176.094 0.004 0.000 1.028 75 V CA -0.773 61.556 62.300 0.048 0.000 1.074 75 V CB 0.292 32.096 31.823 -0.032 0.000 0.958 75 V HN 0.882 nan 8.190 nan 0.000 0.481 76 P HA 0.176 nan 4.420 nan 0.000 0.267 76 P C -2.659 174.631 177.300 -0.018 0.000 1.200 76 P CA -1.077 62.025 63.100 0.002 0.000 0.772 76 P CB -0.197 31.513 31.700 0.016 0.000 0.855 77 P HA 0.130 nan 4.420 nan 0.000 0.269 77 P C 0.960 178.242 177.300 -0.031 0.000 1.215 77 P CA 0.793 63.875 63.100 -0.029 0.000 0.780 77 P CB 0.075 31.760 31.700 -0.026 0.000 0.898 78 G N -0.183 108.597 108.800 -0.033 0.000 2.143 78 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.249 78 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.249 78 G C -0.421 174.459 174.900 -0.032 0.000 0.981 78 G CA -0.215 44.865 45.100 -0.033 0.000 0.665 78 G HN 0.446 nan 8.290 nan 0.000 0.528 79 L N -0.328 120.874 121.223 -0.036 0.000 2.422 79 L HA 0.789 5.129 4.340 -0.000 0.000 0.264 79 L C -0.172 176.656 176.870 -0.071 0.000 0.984 79 L CA -1.034 53.784 54.840 -0.036 0.000 0.819 79 L CB 2.572 44.615 42.059 -0.027 0.000 1.330 79 L HN 0.007 nan 8.230 nan 0.000 0.410 80 V N 1.071 120.941 119.914 -0.072 0.000 2.531 80 V HA 0.685 4.805 4.120 -0.000 0.000 0.301 80 V C 0.317 176.241 176.094 -0.283 0.000 1.034 80 V CA -0.793 61.394 62.300 -0.189 0.000 0.865 80 V CB 1.738 33.481 31.823 -0.134 0.000 0.995 80 V HN 0.811 nan 8.190 nan 0.000 0.424 81 G N 3.142 111.564 108.800 -0.629 0.000 2.333 81 G HA2 0.515 4.475 3.960 -0.000 0.000 0.290 81 G HA3 0.515 4.475 3.960 -0.000 0.000 0.290 81 G C -1.260 173.178 174.900 -0.770 0.000 1.150 81 G CA 0.043 44.517 45.100 -1.043 0.000 0.895 81 G HN 0.499 nan 8.290 nan 0.000 0.444 82 Y N 0.893 121.114 120.300 -0.131 0.000 2.485 82 Y HA 0.513 5.063 4.550 -0.000 0.000 0.345 82 Y C 0.026 176.060 175.900 0.223 0.000 0.998 82 Y CA -0.750 57.388 58.100 0.064 0.000 1.059 82 Y CB 2.847 41.319 38.460 0.021 0.000 1.234 82 Y HN 0.354 nan 8.280 nan 0.000 0.461 83 V N 5.177 125.303 119.914 0.352 0.000 2.444 83 V HA 0.501 4.621 4.120 -0.000 0.000 0.294 83 V C -0.442 175.754 176.094 0.171 0.000 1.022 83 V CA -0.745 61.691 62.300 0.226 0.000 0.850 83 V CB 1.154 33.073 31.823 0.161 0.000 0.992 83 V HN 0.696 nan 8.190 nan 0.000 0.426 84 M N 5.657 125.327 119.600 0.116 0.000 2.327 84 M HA 0.820 5.300 4.480 -0.000 0.000 0.298 84 M C -0.764 175.564 176.300 0.046 0.000 1.065 84 M CA -0.833 54.513 55.300 0.075 0.000 0.916 84 M CB 1.902 34.534 32.600 0.053 0.000 1.630 84 M HN 0.379 nan 8.290 nan 0.000 0.442 85 V N -0.223 119.713 119.914 0.037 0.000 2.716 85 V HA 0.905 5.025 4.120 -0.000 0.000 0.304 85 V C -0.297 175.808 176.094 0.018 0.000 1.053 85 V CA -0.067 62.247 62.300 0.024 0.000 0.984 85 V CB 1.532 33.369 31.823 0.023 0.000 1.021 85 V HN 1.043 nan 8.190 nan 0.000 0.467 86 T N 1.445 116.006 114.554 0.012 0.000 2.896 86 T HA 0.672 5.022 4.350 -0.000 0.000 0.297 86 T C -0.068 174.636 174.700 0.007 0.000 1.108 86 T CA 0.450 62.556 62.100 0.009 0.000 1.004 86 T CB 1.667 70.539 68.868 0.007 0.000 1.159 86 T HN 1.497 nan 8.240 nan 0.000 0.499 121 G N 4.470 113.281 108.800 0.019 0.000 2.683 121 G HA2 0.712 4.671 3.960 -0.000 0.000 0.299 121 G HA3 0.712 4.671 3.960 -0.000 0.000 0.299 121 G C -0.602 174.320 174.900 0.037 0.000 1.432 121 G CA -0.477 44.638 45.100 0.024 0.000 0.978 121 G HN 0.770 nan 8.290 nan 0.000 0.513 122 A N 2.491 125.337 122.820 0.044 0.000 2.438 122 A HA 0.475 4.795 4.320 -0.000 0.000 0.280 122 A C 1.591 179.238 177.584 0.105 0.000 1.160 122 A CA 0.510 52.602 52.037 0.093 0.000 0.821 122 A CB 0.044 19.117 19.000 0.123 0.000 1.101 122 A HN 1.090 nan 8.150 nan 0.000 0.515 123 T N 0.637 115.251 114.554 0.100 0.000 2.851 123 T HA 0.411 4.761 4.350 -0.000 0.000 0.262 123 T C 0.804 175.559 174.700 0.091 0.000 1.043 123 T CA 1.029 63.178 62.100 0.082 0.000 1.140 123 T CB -0.172 68.733 68.868 0.062 0.000 0.872 123 T HN 1.652 nan 8.240 nan 0.000 0.446 124 A N 1.568 124.459 122.820 0.118 0.000 2.581 124 A HA 0.635 4.954 4.320 -0.000 0.000 0.290 124 A C -1.511 176.139 177.584 0.110 0.000 1.119 124 A CA -1.032 51.066 52.037 0.102 0.000 0.670 124 A CB 0.996 20.046 19.000 0.083 0.000 1.280 124 A HN 0.500 nan 8.150 nan 0.000 0.425 125 N N -0.344 118.374 118.700 0.029 0.000 2.272 125 N HA 0.752 5.492 4.740 -0.000 0.000 0.305 125 N C -1.149 174.378 175.510 0.029 0.000 1.103 125 N CA -0.330 52.651 53.050 -0.114 0.000 0.791 125 N CB 2.176 40.456 38.487 -0.345 0.000 1.356 125 N HN 0.891 nan 8.380 nan 0.000 0.486 126 F N -0.973 118.900 119.950 -0.128 0.000 2.576 126 F HA 0.576 5.103 4.527 -0.000 0.000 0.313 126 F C 0.272 176.040 175.800 -0.052 0.000 1.078 126 F CA -0.930 57.034 58.000 -0.059 0.000 0.921 126 F CB 1.687 40.680 39.000 -0.011 0.000 1.232 126 F HN 0.465 nan 8.300 nan 0.000 0.459 127 S N 0.840 116.554 115.700 0.023 0.000 2.523 127 S HA 0.401 4.871 4.470 -0.000 0.000 0.217 127 S C -0.002 174.644 174.600 0.077 0.000 0.996 127 S CA -0.256 57.916 58.200 -0.048 0.000 0.921 127 S CB -0.258 62.914 63.200 -0.047 0.000 0.829 127 S HN 0.883 nan 8.310 nan 0.000 0.495 128 R N 0.081 120.746 120.500 0.275 0.000 2.690 128 R HA 0.674 5.014 4.340 -0.000 0.000 0.269 128 R C -1.739 174.759 176.300 0.330 0.000 1.037 128 R CA -1.118 55.114 56.100 0.219 0.000 0.877 128 R CB 0.561 30.875 30.300 0.024 0.000 1.255 128 R HN 0.217 nan 8.270 nan 0.000 0.467 129 F N -1.647 118.339 119.950 0.060 0.000 2.601 129 F HA 0.642 5.168 4.527 -0.000 0.000 0.309 129 F C -1.252 174.493 175.800 -0.092 0.000 1.089 129 F CA -1.028 56.923 58.000 -0.080 0.000 0.940 129 F CB 2.253 41.175 39.000 -0.130 0.000 1.273 129 F HN 0.436 nan 8.300 nan 0.000 0.450 130 T N 4.035 118.582 114.554 -0.012 0.000 2.743 130 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 130 T C -0.435 174.231 174.700 -0.057 0.000 0.945 130 T CA -0.308 61.717 62.100 -0.125 0.000 1.030 130 T CB 1.010 69.883 68.868 0.007 0.000 0.912 130 T HN 0.722 nan 8.240 nan 0.000 0.483 131 L N 4.042 125.125 121.223 -0.233 0.000 2.276 131 L HA 0.495 4.835 4.340 -0.000 0.000 0.286 131 L C -1.106 175.589 176.870 -0.291 0.000 1.061 131 L CA -0.568 54.237 54.840 -0.058 0.000 0.807 131 L CB 0.565 42.610 42.059 -0.025 0.000 1.177 131 L HN 0.692 nan 8.230 nan 0.000 0.429 132 W N 3.331 124.719 121.300 0.147 0.000 2.606 132 W HA 0.694 5.354 4.660 0.000 0.000 0.332 132 W C 0.251 176.822 176.519 0.088 0.000 1.052 132 W CA -0.583 56.835 57.345 0.122 0.000 1.223 132 W CB 2.056 31.602 29.460 0.144 0.000 1.383 132 W HN 0.511 nan 8.180 nan 0.000 0.524 133 G N 2.009 111.021 108.800 0.354 0.000 2.591 133 G HA2 0.516 4.476 3.960 -0.000 0.000 0.306 133 G HA3 0.516 4.476 3.960 -0.000 0.000 0.306 133 G C -2.123 172.907 174.900 0.216 0.000 1.334 133 G CA -1.178 44.054 45.100 0.220 0.000 0.981 133 G HN 0.487 nan 8.290 nan 0.000 0.491 134 L N 2.095 123.411 121.223 0.155 0.000 2.433 134 L HA 0.297 4.636 4.340 -0.000 0.000 0.275 134 L C 1.287 178.220 176.870 0.105 0.000 1.128 134 L CA 0.792 55.708 54.840 0.126 0.000 0.875 134 L CB -0.149 41.969 42.059 0.098 0.000 1.171 134 L HN 0.870 nan 8.230 nan 0.000 0.463 135 E N 1.084 121.348 120.200 0.106 0.000 4.908 135 E HA -0.241 4.109 4.350 -0.000 0.000 0.164 135 E C 0.369 177.021 176.600 0.088 0.000 1.196 135 E CA 1.905 58.356 56.400 0.085 0.000 2.347 135 E CB -1.515 28.222 29.700 0.061 0.000 1.786 135 E HN 0.823 nan 8.360 nan 0.000 0.456 136 T N -0.965 113.641 114.554 0.087 0.000 2.909 136 T HA 0.731 5.081 4.350 -0.000 0.000 0.299 136 T C 0.429 175.174 174.700 0.076 0.000 1.073 136 T CA -0.798 61.345 62.100 0.072 0.000 0.999 136 T CB 1.860 70.757 68.868 0.050 0.000 1.098 136 T HN 0.122 nan 8.240 nan 0.000 0.477 137 I N 2.469 123.071 120.570 0.052 0.000 2.683 137 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 137 I C -2.058 174.075 176.117 0.027 0.000 1.175 137 I CA -1.460 59.855 61.300 0.025 0.000 1.429 137 I CB -0.461 37.525 38.000 -0.023 0.000 1.371 137 I HN 0.444 nan 8.210 nan 0.000 0.569 138 P HA 0.155 nan 4.420 nan 0.000 0.271 138 P C 0.461 177.773 177.300 0.020 0.000 1.226 138 P CA -0.139 62.982 63.100 0.035 0.000 0.765 138 P CB 0.784 32.514 31.700 0.050 0.000 0.835 139 G N 4.363 113.175 108.800 0.019 0.000 2.481 139 G HA2 0.107 4.067 3.960 -0.000 0.000 0.251 139 G HA3 0.107 4.067 3.960 -0.000 0.000 0.251 139 G C -1.485 173.425 174.900 0.016 0.000 1.492 139 G CA -0.600 44.508 45.100 0.013 0.000 1.060 139 G HN 0.295 nan 8.290 nan 0.000 0.553 140 P HA 0.070 nan 4.420 nan 0.000 0.237 140 P C 0.645 177.959 177.300 0.023 0.000 1.178 140 P CA 0.864 63.975 63.100 0.018 0.000 0.766 140 P CB 0.219 31.928 31.700 0.015 0.000 0.876 141 D N -0.067 120.346 120.400 0.023 0.000 2.269 141 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 141 D C 0.615 176.932 176.300 0.029 0.000 0.963 141 D CA 0.102 54.116 54.000 0.024 0.000 0.864 141 D CB -0.305 40.508 40.800 0.022 0.000 0.936 141 D HN 0.006 nan 8.370 nan 0.000 0.505 142 A N 0.671 123.511 122.820 0.034 0.000 2.524 142 A HA 0.016 4.336 4.320 -0.000 0.000 0.250 142 A C 1.332 178.943 177.584 0.045 0.000 1.078 142 A CA -0.074 51.988 52.037 0.042 0.000 0.761 142 A CB 0.401 19.431 19.000 0.050 0.000 1.012 142 A HN 0.114 nan 8.150 nan 0.000 0.500 143 K N 2.347 122.772 120.400 0.041 0.000 2.057 143 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 143 K C 1.870 178.502 176.600 0.053 0.000 1.049 143 K CA 1.329 57.639 56.287 0.038 0.000 0.931 143 K CB -0.460 32.055 32.500 0.024 0.000 0.714 143 K HN 0.602 nan 8.250 nan 0.000 0.440 144 V N 2.247 122.201 119.914 0.067 0.000 2.469 144 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 144 V C 2.262 178.429 176.094 0.121 0.000 1.064 144 V CA 1.620 63.977 62.300 0.096 0.000 1.066 144 V CB -0.303 31.589 31.823 0.115 0.000 0.667 144 V HN 0.294 nan 8.190 nan 0.000 0.461 145 R N -0.123 120.436 120.500 0.098 0.000 2.096 145 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 145 R C 2.287 178.638 176.300 0.086 0.000 1.127 145 R CA 1.464 57.616 56.100 0.087 0.000 0.968 145 R CB -0.817 29.517 30.300 0.057 0.000 0.861 145 R HN 0.617 nan 8.270 nan 0.000 0.440 146 G N 0.045 108.893 108.800 0.080 0.000 2.623 146 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.214 146 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.214 146 G C 1.420 176.389 174.900 0.115 0.000 1.138 146 G CA 0.507 45.657 45.100 0.085 0.000 0.794 146 G HN 0.351 nan 8.290 nan 0.000 0.535 147 A N 0.674 123.562 122.820 0.113 0.000 1.929 147 A HA 0.225 4.545 4.320 -0.000 0.000 0.216 147 A C 2.251 179.957 177.584 0.203 0.000 1.176 147 A CA 0.669 52.788 52.037 0.137 0.000 0.628 147 A CB -0.300 18.756 19.000 0.093 0.000 0.816 147 A HN 0.305 nan 8.150 nan 0.000 0.444 148 L N 0.350 121.678 121.223 0.175 0.000 2.275 148 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 148 L C 2.894 179.851 176.870 0.144 0.000 1.119 148 L CA 1.629 56.573 54.840 0.173 0.000 0.790 148 L CB -0.495 41.670 42.059 0.178 0.000 0.919 148 L HN 0.681 nan 8.230 nan 0.000 0.443 149 T N -3.615 111.027 114.554 0.146 0.000 2.851 149 T HA -0.251 4.099 4.350 -0.000 0.000 0.262 149 T C 1.741 176.521 174.700 0.134 0.000 1.043 149 T CA 0.498 62.667 62.100 0.116 0.000 1.140 149 T CB -0.690 68.240 68.868 0.103 0.000 0.872 149 T HN 0.550 nan 8.240 nan 0.000 0.446 150 W N 3.503 124.824 121.300 0.035 0.000 2.277 150 W HA -0.182 4.478 4.660 -0.000 0.000 0.327 150 W C -1.666 174.877 176.519 0.039 0.000 1.284 150 W CA 1.949 59.316 57.345 0.036 0.000 1.277 150 W CB -1.846 27.636 29.460 0.036 0.000 1.141 150 W HN 0.310 nan 8.180 nan 0.000 0.482 151 P HA -0.172 nan 4.420 nan 0.000 0.219 151 P C 1.866 178.929 177.300 -0.396 0.000 1.144 151 P CA 2.833 65.598 63.100 -0.558 0.000 0.806 151 P CB -0.298 31.274 31.700 -0.213 0.000 0.771 152 S N -0.582 114.975 115.700 -0.238 0.000 2.371 152 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 152 S C 1.692 176.189 174.600 -0.172 0.000 1.029 152 S CA 0.571 58.679 58.200 -0.153 0.000 0.978 152 S CB -1.018 62.138 63.200 -0.073 0.000 0.833 152 S HN 0.144 nan 8.310 nan 0.000 0.466 153 L N 1.557 122.670 121.223 -0.183 0.000 2.376 153 L HA 0.078 4.418 4.340 -0.000 0.000 0.219 153 L C 2.143 178.850 176.870 -0.271 0.000 1.133 153 L CA 1.255 56.018 54.840 -0.128 0.000 0.816 153 L CB -1.130 40.953 42.059 0.040 0.000 0.933 153 L HN 0.314 nan 8.230 nan 0.000 0.449 154 A N -0.092 122.355 122.820 -0.622 0.000 1.898 154 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 154 A C 2.394 179.861 177.584 -0.195 0.000 1.183 154 A CA 1.154 52.797 52.037 -0.657 0.000 0.622 154 A CB -0.587 17.688 19.000 -1.208 0.000 0.824 154 A HN 0.468 nan 8.150 nan 0.000 0.444 155 A N -0.397 122.301 122.820 -0.204 0.000 2.067 155 A HA 0.298 4.618 4.320 -0.000 0.000 0.219 155 A C 2.282 179.826 177.584 -0.066 0.000 1.158 155 A CA 1.711 53.689 52.037 -0.098 0.000 0.661 155 A CB -0.586 18.352 19.000 -0.104 0.000 0.801 155 A HN 0.855 nan 8.150 nan 0.000 0.452 156 A N -0.194 122.573 122.820 -0.088 0.000 1.878 156 A HA 0.146 4.466 4.320 -0.000 0.000 0.213 156 A C 2.035 179.567 177.584 -0.087 0.000 1.192 156 A CA 1.067 53.061 52.037 -0.071 0.000 0.619 156 A CB -0.411 18.550 19.000 -0.064 0.000 0.837 156 A HN 0.408 nan 8.150 nan 0.000 0.446 157 I N -0.627 119.864 120.570 -0.132 0.000 2.252 157 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 157 I C 1.525 177.420 176.117 -0.370 0.000 1.102 157 I CA 1.014 62.165 61.300 -0.248 0.000 1.385 157 I CB -0.312 37.514 38.000 -0.289 0.000 1.064 157 I HN 0.391 nan 8.210 nan 0.000 0.414 158 H N 0.654 119.703 119.070 -0.034 0.000 2.524 158 H HA 0.367 4.923 4.556 -0.000 0.000 0.280 158 H C 0.618 175.930 175.328 -0.027 0.000 1.018 158 H CA 0.028 56.062 56.048 -0.023 0.000 1.165 158 H CB -0.148 29.601 29.762 -0.022 0.000 1.411 158 H HN 0.200 nan 8.280 nan 0.000 0.569 159 A N 1.919 124.747 122.820 0.013 0.000 2.354 159 A HA 0.210 4.530 4.320 -0.000 0.000 0.269 159 A C 0.683 178.267 177.584 0.000 0.000 1.109 159 A CA -0.712 51.327 52.037 0.005 0.000 0.800 159 A CB 0.435 19.427 19.000 -0.015 0.000 1.045 159 A HN 0.457 nan 8.150 nan 0.000 0.489 160 Q N 1.590 121.393 119.800 0.005 0.000 2.361 160 Q HA 0.377 4.717 4.340 -0.000 0.000 0.276 160 Q C -0.324 175.674 176.000 -0.004 0.000 1.022 160 Q CA -0.550 55.255 55.803 0.004 0.000 0.898 160 Q CB 0.221 28.963 28.738 0.006 0.000 1.246 160 Q HN 0.372 nan 8.270 nan 0.000 0.410 161 V N 0.000 119.911 119.914 -0.004 0.000 2.409 161 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 161 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 161 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556