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 2avy_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.069 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.681 32.600 0.135 0.000 1.302 2 R N 0.201 120.750 120.500 0.082 0.000 2.599 2 R HA 0.595 4.935 4.340 0.000 0.000 0.295 2 R C -1.163 175.135 176.300 -0.005 0.000 0.963 2 R CA -0.508 55.550 56.100 -0.069 0.000 0.883 2 R CB 1.337 31.537 30.300 -0.166 0.000 1.171 2 R HN 0.752 nan 8.270 nan 0.000 0.450 3 H N 1.584 120.581 119.070 -0.122 0.000 2.660 3 H HA 0.186 4.743 4.556 0.000 0.000 0.374 3 H C -0.677 174.466 175.328 -0.308 0.000 1.291 3 H CA -0.036 55.989 56.048 -0.038 0.000 1.437 3 H CB 0.613 30.405 29.762 0.050 0.000 1.509 3 H HN 0.442 nan 8.280 nan 0.000 0.614 4 Y N -1.242 119.192 120.300 0.222 0.000 2.900 4 Y HA 0.214 4.764 4.550 0.000 0.000 0.318 4 Y C -0.787 175.172 175.900 0.099 0.000 1.457 4 Y CA -0.898 57.277 58.100 0.124 0.000 1.082 4 Y CB 1.962 40.471 38.460 0.082 0.000 1.419 4 Y HN 0.650 nan 8.280 nan 0.000 0.459 5 E N 1.747 122.123 120.200 0.293 0.000 2.647 5 E HA 0.299 4.650 4.350 0.000 0.000 0.387 5 E C -2.259 174.405 176.600 0.107 0.000 0.996 5 E CA -0.269 56.225 56.400 0.158 0.000 0.735 5 E CB 0.961 30.736 29.700 0.125 0.000 1.559 5 E HN 0.499 nan 8.360 nan 0.000 0.385 6 I N 4.036 124.653 120.570 0.079 0.000 2.378 6 I HA 0.427 4.598 4.170 0.000 0.000 0.291 6 I C -1.639 174.464 176.117 -0.024 0.000 0.992 6 I CA -0.771 60.553 61.300 0.041 0.000 1.154 6 I CB 1.662 39.720 38.000 0.096 0.000 1.315 6 I HN 0.236 nan 8.210 nan 0.000 0.448 7 V N 9.411 129.245 119.914 -0.133 0.000 2.325 7 V HA 0.556 4.676 4.120 0.000 0.000 0.280 7 V C -1.111 174.772 176.094 -0.352 0.000 1.016 7 V CA -0.490 61.612 62.300 -0.330 0.000 0.818 7 V CB 0.619 32.216 31.823 -0.376 0.000 1.019 7 V HN 0.584 nan 8.190 nan 0.000 0.434 8 F N 5.733 125.500 119.950 -0.305 0.000 2.421 8 F HA 0.803 5.330 4.527 0.000 0.000 0.337 8 F C -0.200 175.415 175.800 -0.308 0.000 1.105 8 F CA -1.311 56.473 58.000 -0.360 0.000 1.049 8 F CB 1.431 40.263 39.000 -0.279 0.000 1.139 8 F HN 0.467 nan 8.300 nan 0.000 0.479 9 M N 4.400 123.866 119.600 -0.224 0.000 2.044 9 M HA 0.669 5.149 4.480 0.000 0.000 0.333 9 M C -1.497 174.811 176.300 0.014 0.000 1.004 9 M CA -0.839 54.303 55.300 -0.264 0.000 0.954 9 M CB 1.250 33.465 32.600 -0.641 0.000 1.468 9 M HN 0.412 nan 8.290 nan 0.000 0.414 10 V N 1.595 121.611 119.914 0.169 0.000 2.686 10 V HA 0.189 4.309 4.120 0.000 0.000 0.295 10 V C 0.891 177.100 176.094 0.191 0.000 1.057 10 V CA -0.654 61.764 62.300 0.196 0.000 1.012 10 V CB 0.870 32.817 31.823 0.206 0.000 1.006 10 V HN 0.789 nan 8.190 nan 0.000 0.477 11 H N 6.760 125.880 119.070 0.083 0.000 3.134 11 H HA -0.043 4.513 4.556 0.000 0.000 0.326 11 H C -1.434 173.950 175.328 0.093 0.000 1.017 11 H CA -0.494 55.594 56.048 0.066 0.000 1.359 11 H CB 1.331 31.119 29.762 0.044 0.000 1.300 11 H HN 0.424 nan 8.280 nan 0.000 0.596 12 P HA -0.142 nan 4.420 nan 0.000 0.216 12 P C 0.408 177.865 177.300 0.262 0.000 1.150 12 P CA 1.189 64.377 63.100 0.148 0.000 0.837 12 P CB 0.381 32.071 31.700 -0.018 0.000 0.786 13 D N -0.388 120.286 120.400 0.456 0.000 2.413 13 D HA 0.061 4.702 4.640 0.000 0.000 0.237 13 D C 1.112 177.480 176.300 0.114 0.000 1.171 13 D CA 0.419 54.553 54.000 0.224 0.000 0.839 13 D CB -0.010 40.884 40.800 0.157 0.000 0.950 13 D HN 0.237 nan 8.370 nan 0.000 0.499 14 Q N -0.934 118.960 119.800 0.156 0.000 2.023 14 Q HA 0.056 4.397 4.340 0.000 0.000 0.211 14 Q C 1.379 177.428 176.000 0.080 0.000 0.787 14 Q CA -0.011 55.837 55.803 0.075 0.000 1.035 14 Q CB 0.873 29.640 28.738 0.048 0.000 1.221 14 Q HN 0.047 nan 8.270 nan 0.000 0.443 15 S N 2.198 117.978 115.700 0.134 0.000 2.380 15 S HA -0.207 4.263 4.470 0.000 0.000 0.229 15 S C 1.743 176.365 174.600 0.037 0.000 1.043 15 S CA 2.083 60.367 58.200 0.141 0.000 1.038 15 S CB 0.110 63.510 63.200 0.333 0.000 0.872 15 S HN 0.540 nan 8.310 nan 0.000 0.456 16 E N 0.914 121.146 120.200 0.053 0.000 2.273 16 E HA -0.272 4.078 4.350 0.000 0.000 0.198 16 E C 1.901 178.497 176.600 -0.008 0.000 1.002 16 E CA 1.577 57.992 56.400 0.026 0.000 0.828 16 E CB -0.639 29.076 29.700 0.025 0.000 0.747 16 E HN 0.848 nan 8.360 nan 0.000 0.491 17 Q N 0.789 120.576 119.800 -0.021 0.000 2.354 17 Q HA -0.006 4.334 4.340 0.000 0.000 0.203 17 Q C 2.189 178.148 176.000 -0.068 0.000 0.933 17 Q CA 0.549 56.325 55.803 -0.044 0.000 0.901 17 Q CB 0.266 28.982 28.738 -0.036 0.000 1.007 17 Q HN 0.171 nan 8.270 nan 0.000 0.495 18 V N 2.931 122.791 119.914 -0.089 0.000 2.250 18 V HA -0.230 3.890 4.120 0.000 0.000 0.250 18 V C -0.643 175.425 176.094 -0.043 0.000 1.060 18 V CA 2.446 64.684 62.300 -0.103 0.000 1.030 18 V CB -1.632 29.918 31.823 -0.455 0.000 0.643 18 V HN 0.466 nan 8.190 nan 0.000 0.445 19 P HA -0.144 nan 4.420 nan 0.000 0.216 19 P C 1.734 179.005 177.300 -0.048 0.000 1.150 19 P CA 2.238 65.332 63.100 -0.011 0.000 0.837 19 P CB -0.286 31.418 31.700 0.006 0.000 0.786 20 G N -0.189 108.564 108.800 -0.078 0.000 2.408 20 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 20 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 20 G C 1.693 176.463 174.900 -0.218 0.000 1.150 20 G CA 0.730 45.759 45.100 -0.118 0.000 0.776 20 G HN 0.174 nan 8.290 nan 0.000 0.542 21 M N 0.119 119.559 119.600 -0.266 0.000 2.108 21 M HA 0.007 4.487 4.480 0.000 0.000 0.261 21 M C 2.503 178.373 176.300 -0.717 0.000 1.066 21 M CA 1.213 56.175 55.300 -0.564 0.000 1.107 21 M CB -0.391 31.952 32.600 -0.428 0.000 1.356 21 M HN 0.214 nan 8.290 nan 0.000 0.406 22 I N -0.119 120.305 120.570 -0.244 0.000 2.127 22 I HA -0.303 3.867 4.170 0.000 0.000 0.241 22 I C 2.281 178.331 176.117 -0.112 0.000 1.075 22 I CA 1.538 62.809 61.300 -0.049 0.000 1.334 22 I CB -0.665 37.386 38.000 0.084 0.000 1.040 22 I HN 0.336 nan 8.210 nan 0.000 0.405 23 E N 0.626 120.751 120.200 -0.124 0.000 2.070 23 E HA -0.279 4.071 4.350 0.000 0.000 0.197 23 E C 2.343 178.864 176.600 -0.131 0.000 1.004 23 E CA 1.464 57.806 56.400 -0.098 0.000 0.805 23 E CB -0.080 29.569 29.700 -0.085 0.000 0.744 23 E HN 0.354 nan 8.360 nan 0.000 0.451 24 R N -0.011 120.340 120.500 -0.249 0.000 2.088 24 R HA -0.163 4.177 4.340 0.000 0.000 0.232 24 R C 2.258 178.487 176.300 -0.119 0.000 1.136 24 R CA 1.941 57.899 56.100 -0.236 0.000 0.926 24 R CB -0.675 29.399 30.300 -0.377 0.000 0.837 24 R HN 0.341 nan 8.270 nan 0.000 0.429 25 Y N 0.359 120.568 120.300 -0.152 0.000 2.030 25 Y HA -0.332 4.218 4.550 0.000 0.000 0.274 25 Y C 2.871 178.716 175.900 -0.092 0.000 1.153 25 Y CA 1.229 59.231 58.100 -0.162 0.000 1.115 25 Y CB -1.078 37.263 38.460 -0.199 0.000 0.969 25 Y HN 0.332 nan 8.280 nan 0.000 0.488 26 T N -1.018 113.602 114.554 0.111 0.000 2.624 26 T HA -0.343 4.007 4.350 0.000 0.000 0.268 26 T C 2.012 176.725 174.700 0.021 0.000 1.041 26 T CA 1.435 63.568 62.100 0.055 0.000 1.159 26 T CB -1.030 67.863 68.868 0.041 0.000 0.863 26 T HN 0.420 nan 8.240 nan 0.000 0.434 27 A N 2.351 125.172 122.820 0.001 0.000 1.883 27 A HA 0.182 4.502 4.320 0.000 0.000 0.217 27 A C 2.914 180.496 177.584 -0.004 0.000 1.186 27 A CA 2.565 54.597 52.037 -0.008 0.000 0.624 27 A CB -1.573 17.412 19.000 -0.025 0.000 0.822 27 A HN 0.877 nan 8.150 nan 0.000 0.444 28 A N -0.047 122.773 122.820 -0.000 0.000 1.865 28 A HA -0.158 4.162 4.320 0.000 0.000 0.217 28 A C 2.142 179.725 177.584 -0.003 0.000 1.191 28 A CA 1.691 53.726 52.037 -0.004 0.000 0.623 28 A CB -0.758 18.241 19.000 -0.002 0.000 0.826 28 A HN 0.511 nan 8.150 nan 0.000 0.444 29 I N -0.344 120.227 120.570 0.001 0.000 2.145 29 I HA -0.302 3.868 4.170 0.000 0.000 0.244 29 I C 2.617 178.738 176.117 0.006 0.000 1.075 29 I CA 2.005 63.305 61.300 -0.000 0.000 1.332 29 I CB -0.625 37.375 38.000 -0.001 0.000 1.033 29 I HN 0.304 nan 8.210 nan 0.000 0.410 30 T N 0.017 114.574 114.554 0.005 0.000 2.788 30 T HA -0.108 4.242 4.350 0.000 0.000 0.268 30 T C 1.671 176.376 174.700 0.009 0.000 1.044 30 T CA 1.428 63.533 62.100 0.008 0.000 1.139 30 T CB -0.557 68.314 68.868 0.006 0.000 0.867 30 T HN 0.591 nan 8.240 nan 0.000 0.454 31 G N 0.134 108.937 108.800 0.004 0.000 3.026 31 G HA2 0.344 4.304 3.960 0.000 0.000 0.208 31 G HA3 0.344 4.304 3.960 0.000 0.000 0.208 31 G C 0.885 175.787 174.900 0.005 0.000 1.169 31 G CA 0.406 45.508 45.100 0.003 0.000 0.788 31 G HN 0.547 nan 8.290 nan 0.000 0.533 32 A N 0.099 122.924 122.820 0.009 0.000 2.594 32 A HA 0.491 4.811 4.320 0.000 0.000 0.287 32 A C 0.943 178.542 177.584 0.024 0.000 1.227 32 A CA 0.101 52.146 52.037 0.012 0.000 0.952 32 A CB 0.073 19.077 19.000 0.007 0.000 1.161 32 A HN 0.160 nan 8.150 nan 0.000 0.524 33 E N -1.308 118.907 120.200 0.025 0.000 2.971 33 E HA -0.185 4.165 4.350 0.000 0.000 0.278 33 E C 0.645 177.273 176.600 0.047 0.000 1.009 33 E CA 0.996 57.416 56.400 0.033 0.000 0.862 33 E CB -2.043 27.677 29.700 0.033 0.000 1.436 33 E HN 0.798 nan 8.360 nan 0.000 0.434 34 G N -0.186 108.641 108.800 0.044 0.000 2.671 34 G HA2 0.635 4.596 3.960 0.000 0.000 0.275 34 G HA3 0.635 4.596 3.960 0.000 0.000 0.275 34 G C -0.172 174.758 174.900 0.051 0.000 1.368 34 G CA -0.525 44.610 45.100 0.059 0.000 1.044 34 G HN -0.035 nan 8.290 nan 0.000 0.543 35 K N -1.178 119.245 120.400 0.038 0.000 2.512 35 K HA 0.539 4.860 4.320 0.000 0.000 0.263 35 K C -1.446 175.007 176.600 -0.246 0.000 0.966 35 K CA -0.653 55.629 56.287 -0.008 0.000 0.851 35 K CB 2.781 35.392 32.500 0.185 0.000 1.395 35 K HN 0.299 nan 8.250 nan 0.000 0.440 36 I N 2.521 122.926 120.570 -0.275 0.000 2.521 36 I HA 0.205 4.375 4.170 0.000 0.000 0.277 36 I C -0.714 175.236 176.117 -0.278 0.000 1.054 36 I CA -0.628 60.475 61.300 -0.329 0.000 1.117 36 I CB 0.866 38.802 38.000 -0.107 0.000 1.217 36 I HN 0.671 nan 8.210 nan 0.000 0.469 37 H N 3.739 122.813 119.070 0.007 0.000 2.507 37 H HA 0.696 5.253 4.556 0.000 0.000 0.281 37 H C -0.067 175.269 175.328 0.013 0.000 1.160 37 H CA -0.800 55.246 56.048 -0.003 0.000 0.981 37 H CB 0.170 29.907 29.762 -0.041 0.000 1.665 37 H HN 0.511 nan 8.280 nan 0.000 0.554 38 R N 0.941 121.469 120.500 0.047 0.000 3.329 38 R HA 0.453 4.793 4.340 0.000 0.000 0.251 38 R C -2.583 173.748 176.300 0.051 0.000 1.023 38 R CA -0.643 55.498 56.100 0.068 0.000 1.009 38 R CB 0.907 31.260 30.300 0.088 0.000 1.250 38 R HN 0.204 nan 8.270 nan 0.000 0.518 39 L N 3.112 124.377 121.223 0.071 0.000 2.731 39 L HA 0.510 4.850 4.340 0.000 0.000 0.256 39 L C -1.747 175.182 176.870 0.099 0.000 0.947 39 L CA -0.146 54.733 54.840 0.066 0.000 0.914 39 L CB 2.049 44.144 42.059 0.059 0.000 1.470 39 L HN 0.981 nan 8.230 nan 0.000 0.421 40 E N 0.900 121.157 120.200 0.096 0.000 2.431 40 E HA 0.318 4.668 4.350 0.000 0.000 0.287 40 E C -1.894 174.800 176.600 0.156 0.000 1.032 40 E CA -0.782 55.729 56.400 0.185 0.000 0.839 40 E CB 2.053 31.966 29.700 0.356 0.000 1.218 40 E HN 0.402 nan 8.360 nan 0.000 0.424 41 D N 2.179 122.721 120.400 0.237 0.000 2.392 41 D HA 0.297 4.937 4.640 0.000 0.000 0.228 41 D C -0.441 176.100 176.300 0.401 0.000 1.074 41 D CA -0.443 53.703 54.000 0.243 0.000 0.838 41 D CB 0.518 41.448 40.800 0.218 0.000 1.067 41 D HN 0.410 nan 8.370 nan 0.000 0.511 42 W N 3.669 124.984 121.300 0.026 0.000 3.003 42 W HA 0.321 4.981 4.660 0.000 0.000 0.257 42 W C 1.502 177.921 176.519 -0.168 0.000 1.308 42 W CA 0.233 57.550 57.345 -0.046 0.000 1.529 42 W CB -0.953 28.500 29.460 -0.012 0.000 1.115 42 W HN 0.670 nan 8.180 nan 0.000 0.659 43 G N 1.086 109.809 108.800 -0.129 0.000 2.564 43 G HA2 -0.326 3.634 3.960 0.000 0.000 0.273 43 G HA3 -0.326 3.634 3.960 0.000 0.000 0.273 43 G C 0.096 174.669 174.900 -0.546 0.000 1.242 43 G CA -0.195 44.476 45.100 -0.715 0.000 0.951 43 G HN 0.169 nan 8.290 nan 0.000 0.564 44 R N 0.288 120.594 120.500 -0.323 0.000 2.500 44 R HA 0.728 5.068 4.340 0.000 0.000 0.277 44 R C 0.690 176.919 176.300 -0.118 0.000 1.026 44 R CA -0.134 55.887 56.100 -0.131 0.000 1.058 44 R CB 1.322 31.590 30.300 -0.053 0.000 1.078 44 R HN 0.837 nan 8.270 nan 0.000 0.509 45 R N 1.347 121.779 120.500 -0.113 0.000 2.687 45 R HA 0.030 4.370 4.340 0.000 0.000 0.265 45 R C -1.512 174.720 176.300 -0.112 0.000 1.048 45 R CA -0.792 55.220 56.100 -0.146 0.000 0.884 45 R CB 1.223 31.369 30.300 -0.256 0.000 1.258 45 R HN 0.776 nan 8.270 nan 0.000 0.469 46 Q N 2.972 122.726 119.800 -0.077 0.000 2.479 46 Q HA 0.255 4.595 4.340 0.000 0.000 0.267 46 Q C -1.012 174.955 176.000 -0.054 0.000 1.071 46 Q CA 0.141 55.925 55.803 -0.032 0.000 0.935 46 Q CB 0.657 29.383 28.738 -0.020 0.000 1.295 46 Q HN 0.475 nan 8.270 nan 0.000 0.476 47 L N 1.290 122.502 121.223 -0.018 0.000 2.322 47 L HA 0.579 4.919 4.340 0.000 0.000 0.269 47 L C 0.846 177.704 176.870 -0.020 0.000 1.012 47 L CA -0.621 54.190 54.840 -0.049 0.000 0.815 47 L CB 1.445 43.444 42.059 -0.100 0.000 1.295 47 L HN 0.975 nan 8.230 nan 0.000 0.438 48 A N 1.074 123.887 122.820 -0.013 0.000 1.898 48 A HA -0.026 4.294 4.320 0.000 0.000 0.216 48 A C 0.274 177.992 177.584 0.223 0.000 1.181 48 A CA 1.443 53.560 52.037 0.133 0.000 0.620 48 A CB -0.299 18.867 19.000 0.276 0.000 0.819 48 A HN 0.665 nan 8.150 nan 0.000 0.442 49 Y N -4.080 116.251 120.300 0.051 0.000 2.581 49 Y HA 0.638 5.188 4.550 0.000 0.000 0.345 49 Y C -2.938 172.998 175.900 0.060 0.000 1.036 49 Y CA -3.659 54.470 58.100 0.048 0.000 1.042 49 Y CB 0.559 39.041 38.460 0.037 0.000 1.289 49 Y HN -0.120 nan 8.280 nan 0.000 0.471 50 P HA 0.063 nan 4.420 nan 0.000 0.246 50 P C 0.031 177.355 177.300 0.041 0.000 1.675 50 P CA 0.334 63.476 63.100 0.071 0.000 0.908 50 P CB -0.379 31.397 31.700 0.126 0.000 1.890 51 I N 1.058 121.569 120.570 -0.099 0.000 2.943 51 I HA -0.185 3.986 4.170 0.000 0.000 0.296 51 I C 0.600 176.703 176.117 -0.022 0.000 1.220 51 I CA 0.769 62.043 61.300 -0.044 0.000 1.409 51 I CB -0.580 37.248 38.000 -0.286 0.000 1.374 51 I HN 0.150 nan 8.210 nan 0.000 0.545 52 N N 5.326 124.047 118.700 0.035 0.000 2.740 52 N HA -0.251 4.490 4.740 0.000 0.000 0.248 52 N C -0.081 175.427 175.510 -0.004 0.000 1.062 52 N CA 1.378 54.438 53.050 0.018 0.000 0.704 52 N CB -0.391 38.097 38.487 0.001 0.000 0.968 52 N HN 0.775 nan 8.380 nan 0.000 0.547 53 K N -2.083 118.325 120.400 0.012 0.000 1.292 53 K HA -0.195 4.126 4.320 0.000 0.000 0.815 53 K C 0.221 176.785 176.600 -0.061 0.000 2.082 53 K CA 0.566 56.854 56.287 0.002 0.000 1.348 53 K CB -0.825 31.678 32.500 0.006 0.000 2.536 53 K HN 0.314 nan 8.250 nan 0.000 0.273 54 L N -0.127 121.031 121.223 -0.108 0.000 3.434 54 L HA -0.303 4.037 4.340 0.000 0.000 0.332 54 L C 1.068 177.782 176.870 -0.260 0.000 1.130 54 L CA 2.379 57.014 54.840 -0.341 0.000 1.259 54 L CB -0.718 41.123 42.059 -0.363 0.000 1.246 54 L HN 1.075 nan 8.230 nan 0.000 0.520 55 H N -0.979 118.068 119.070 -0.038 0.000 3.109 55 H HA 0.505 5.062 4.556 0.000 0.000 0.248 55 H C -0.169 175.135 175.328 -0.040 0.000 1.177 55 H CA -0.182 55.845 56.048 -0.035 0.000 0.977 55 H CB 0.818 30.570 29.762 -0.016 0.000 2.165 55 H HN 0.422 nan 8.280 nan 0.000 0.693 56 K N 0.845 121.200 120.400 -0.076 0.000 2.587 56 K HA 0.729 5.049 4.320 0.000 0.000 0.276 56 K C -1.591 174.993 176.600 -0.026 0.000 0.956 56 K CA -0.411 55.859 56.287 -0.028 0.000 0.857 56 K CB 3.205 35.699 32.500 -0.010 0.000 1.431 56 K HN 0.264 nan 8.250 nan 0.000 0.420 57 A N 0.852 123.721 122.820 0.081 0.000 2.602 57 A HA 0.493 4.813 4.320 0.000 0.000 0.290 57 A C -1.965 175.804 177.584 0.308 0.000 1.114 57 A CA -0.606 51.531 52.037 0.167 0.000 0.683 57 A CB 1.343 20.453 19.000 0.183 0.000 1.281 57 A HN 0.668 nan 8.150 nan 0.000 0.416 58 H N 0.646 119.847 119.070 0.219 0.000 2.562 58 H HA 0.561 5.117 4.556 0.000 0.000 0.314 58 H C -1.559 173.930 175.328 0.269 0.000 1.079 58 H CA 0.288 56.478 56.048 0.235 0.000 1.349 58 H CB 0.412 30.267 29.762 0.155 0.000 1.432 58 H HN 0.464 nan 8.280 nan 0.000 0.479 59 Y N 2.938 123.305 120.300 0.112 0.000 2.420 59 Y HA 0.452 5.003 4.550 0.000 0.000 0.334 59 Y C -0.058 175.670 175.900 -0.287 0.000 1.094 59 Y CA -0.715 57.328 58.100 -0.095 0.000 1.126 59 Y CB 1.729 40.173 38.460 -0.027 0.000 1.217 59 Y HN 0.279 nan 8.280 nan 0.000 0.462 60 V N 3.804 123.328 119.914 -0.650 0.000 3.048 60 V HA 0.328 4.448 4.120 0.000 0.000 0.303 60 V C -0.832 174.697 176.094 -0.942 0.000 1.214 60 V CA -0.857 60.949 62.300 -0.823 0.000 0.984 60 V CB 2.538 33.748 31.823 -1.022 0.000 1.054 60 V HN 0.564 nan 8.190 nan 0.000 0.430 61 L N 1.483 122.309 121.223 -0.662 0.000 2.849 61 L HA 0.683 5.023 4.340 0.000 0.000 0.230 61 L C 0.331 177.106 176.870 -0.159 0.000 1.589 61 L CA 0.046 54.637 54.840 -0.415 0.000 1.664 61 L CB 1.699 43.598 42.059 -0.266 0.000 2.392 61 L HN 0.933 nan 8.230 nan 0.000 0.586 62 M N -1.054 118.521 119.600 -0.042 0.000 1.420 62 M HA 0.188 4.668 4.480 0.000 0.000 0.268 62 M C -1.213 175.112 176.300 0.042 0.000 2.150 62 M CA 0.167 55.488 55.300 0.035 0.000 0.611 62 M CB 0.167 32.818 32.600 0.085 0.000 2.197 62 M HN 0.514 nan 8.290 nan 0.000 0.646 63 N N 0.257 118.999 118.700 0.069 0.000 2.725 63 N HA -0.092 4.648 4.740 0.000 0.000 0.256 63 N C -0.564 174.968 175.510 0.036 0.000 1.087 63 N CA 0.626 53.734 53.050 0.097 0.000 0.690 63 N CB -1.488 37.061 38.487 0.103 0.000 0.891 63 N HN 0.273 nan 8.380 nan 0.000 0.553 64 V N -0.246 119.703 119.914 0.058 0.000 4.308 64 V HA 0.331 4.451 4.120 0.000 0.000 0.265 64 V C 1.488 177.608 176.094 0.045 0.000 0.981 64 V CA 0.484 62.760 62.300 -0.039 0.000 0.740 64 V CB 0.785 32.631 31.823 0.038 0.000 1.144 64 V HN 0.605 nan 8.190 nan 0.000 0.363 65 E N -1.435 118.852 120.200 0.144 0.000 2.228 65 E HA 0.128 4.478 4.350 0.000 0.000 0.170 65 E C 0.441 177.209 176.600 0.280 0.000 0.895 65 E CA 0.511 57.091 56.400 0.301 0.000 1.342 65 E CB 0.349 30.264 29.700 0.358 0.000 2.091 65 E HN 0.763 nan 8.360 nan 0.000 0.754 66 A N 3.092 126.029 122.820 0.196 0.000 2.577 66 A HA 0.238 4.558 4.320 0.000 0.000 0.233 66 A C -2.159 175.547 177.584 0.202 0.000 1.076 66 A CA -0.319 51.804 52.037 0.145 0.000 0.767 66 A CB -0.461 18.577 19.000 0.063 0.000 1.017 66 A HN 0.105 nan 8.150 nan 0.000 0.511 67 P HA -0.005 nan 4.420 nan 0.000 0.267 67 P C 0.610 177.995 177.300 0.142 0.000 1.205 67 P CA -0.040 63.145 63.100 0.141 0.000 0.765 67 P CB 0.780 32.530 31.700 0.083 0.000 0.828 68 Q N 3.077 123.011 119.800 0.222 0.000 2.182 68 Q HA -0.286 4.054 4.340 0.000 0.000 0.213 68 Q C 1.437 177.457 176.000 0.033 0.000 1.000 68 Q CA 1.746 57.657 55.803 0.181 0.000 0.889 68 Q CB -1.088 27.783 28.738 0.222 0.000 0.932 68 Q HN 0.502 nan 8.270 nan 0.000 0.415 69 E N 1.111 121.334 120.200 0.038 0.000 2.035 69 E HA -0.193 4.157 4.350 0.000 0.000 0.204 69 E C 2.249 178.835 176.600 -0.023 0.000 1.025 69 E CA 2.461 58.865 56.400 0.008 0.000 0.835 69 E CB -0.217 29.492 29.700 0.016 0.000 0.764 69 E HN 0.422 nan 8.360 nan 0.000 0.457 70 V N 0.220 120.119 119.914 -0.024 0.000 2.594 70 V HA -0.219 3.901 4.120 0.000 0.000 0.253 70 V C 2.609 178.644 176.094 -0.099 0.000 1.069 70 V CA 1.837 64.108 62.300 -0.048 0.000 1.082 70 V CB -1.133 30.671 31.823 -0.032 0.000 0.680 70 V HN 0.392 nan 8.190 nan 0.000 0.469 71 I N -0.025 120.460 120.570 -0.142 0.000 2.617 71 I HA 0.008 4.178 4.170 0.000 0.000 0.256 71 I C 1.892 177.889 176.117 -0.200 0.000 1.167 71 I CA 1.999 63.153 61.300 -0.244 0.000 1.469 71 I CB -0.806 36.897 38.000 -0.494 0.000 1.098 71 I HN 0.248 nan 8.210 nan 0.000 0.436 72 D N 1.023 121.342 120.400 -0.135 0.000 2.310 72 D HA -0.146 4.494 4.640 0.000 0.000 0.212 72 D C 1.934 178.184 176.300 -0.084 0.000 0.965 72 D CA 0.814 54.759 54.000 -0.091 0.000 0.879 72 D CB 0.094 40.865 40.800 -0.049 0.000 0.921 72 D HN 0.460 nan 8.370 nan 0.000 0.510 73 E N -0.191 119.953 120.200 -0.093 0.000 2.274 73 E HA -0.115 4.235 4.350 0.000 0.000 0.194 73 E C 1.896 178.418 176.600 -0.130 0.000 0.996 73 E CA 0.211 56.560 56.400 -0.086 0.000 0.840 73 E CB 0.045 29.700 29.700 -0.075 0.000 0.772 73 E HN 0.331 nan 8.360 nan 0.000 0.491 74 L N 1.628 122.738 121.223 -0.187 0.000 2.072 74 L HA -0.122 4.218 4.340 0.000 0.000 0.205 74 L C 1.880 178.650 176.870 -0.166 0.000 1.079 74 L CA 1.625 56.274 54.840 -0.318 0.000 0.752 74 L CB -0.285 41.539 42.059 -0.390 0.000 0.906 74 L HN -0.122 nan 8.230 nan 0.000 0.436 75 E N -0.821 119.356 120.200 -0.039 0.000 2.130 75 E HA -0.202 4.148 4.350 0.000 0.000 0.196 75 E C 2.039 178.609 176.600 -0.050 0.000 0.998 75 E CA 1.883 58.294 56.400 0.017 0.000 0.806 75 E CB -0.519 29.157 29.700 -0.041 0.000 0.738 75 E HN 0.624 nan 8.360 nan 0.000 0.459 76 T N -0.928 113.568 114.554 -0.096 0.000 2.668 76 T HA -0.173 4.178 4.350 0.000 0.000 0.262 76 T C 2.120 176.776 174.700 -0.074 0.000 1.045 76 T CA 1.908 63.927 62.100 -0.135 0.000 1.152 76 T CB -1.162 67.688 68.868 -0.030 0.000 0.864 76 T HN 0.386 nan 8.240 nan 0.000 0.419 77 T N -0.182 114.344 114.554 -0.048 0.000 2.897 77 T HA -0.000 4.350 4.350 0.000 0.000 0.271 77 T C 1.690 176.376 174.700 -0.022 0.000 1.084 77 T CA 0.693 62.779 62.100 -0.024 0.000 1.123 77 T CB -0.936 67.871 68.868 -0.101 0.000 0.865 77 T HN 0.413 nan 8.240 nan 0.000 0.496 78 F N 1.169 121.044 119.950 -0.125 0.000 2.149 78 F HA 0.097 4.624 4.527 0.000 0.000 0.294 78 F C 3.023 178.752 175.800 -0.120 0.000 1.095 78 F CA 0.033 57.944 58.000 -0.148 0.000 1.276 78 F CB 0.128 39.001 39.000 -0.212 0.000 1.023 78 F HN -0.052 nan 8.300 nan 0.000 0.480 79 R N 0.318 120.825 120.500 0.011 0.000 2.061 79 R HA -0.120 4.220 4.340 0.000 0.000 0.230 79 R C 1.108 177.373 176.300 -0.058 0.000 1.140 79 R CA 1.050 57.065 56.100 -0.142 0.000 0.940 79 R CB -1.288 28.766 30.300 -0.411 0.000 0.839 79 R HN 0.159 nan 8.270 nan 0.000 0.429 80 F N 1.639 121.612 119.950 0.040 0.000 2.730 80 F HA 0.114 4.641 4.527 0.000 0.000 0.333 80 F C 0.461 176.276 175.800 0.025 0.000 1.215 80 F CA -0.417 57.596 58.000 0.023 0.000 1.388 80 F CB -0.946 38.057 39.000 0.006 0.000 1.418 80 F HN -0.078 nan 8.300 nan 0.000 0.576 81 N N 0.747 119.561 118.700 0.191 0.000 2.732 81 N HA 0.034 4.774 4.740 0.000 0.000 0.247 81 N C 0.466 176.045 175.510 0.114 0.000 1.305 81 N CA -0.137 52.994 53.050 0.135 0.000 0.762 81 N CB 0.550 39.116 38.487 0.131 0.000 1.361 81 N HN 0.124 nan 8.380 nan 0.000 0.545 82 D N 1.280 121.737 120.400 0.095 0.000 2.315 82 D HA -0.177 4.463 4.640 0.000 0.000 0.211 82 D C 1.521 177.877 176.300 0.093 0.000 0.977 82 D CA 0.918 54.968 54.000 0.083 0.000 0.894 82 D CB 0.409 41.244 40.800 0.058 0.000 0.910 82 D HN 0.628 nan 8.370 nan 0.000 0.490 83 A N 1.299 124.170 122.820 0.085 0.000 1.834 83 A HA -0.141 4.179 4.320 0.000 0.000 0.216 83 A C 1.534 179.209 177.584 0.151 0.000 1.203 83 A CA 0.815 52.915 52.037 0.105 0.000 0.621 83 A CB -0.855 18.191 19.000 0.078 0.000 0.841 83 A HN 0.197 nan 8.150 nan 0.000 0.446 84 V N 1.477 121.475 119.914 0.141 0.000 2.458 84 V HA 0.070 4.190 4.120 0.000 0.000 0.287 84 V C 1.075 177.206 176.094 0.061 0.000 1.009 84 V CA 0.341 62.714 62.300 0.122 0.000 1.091 84 V CB -0.239 31.668 31.823 0.139 0.000 0.960 84 V HN 0.457 nan 8.190 nan 0.000 0.476 85 I N 5.828 126.416 120.570 0.030 0.000 2.162 85 I HA 0.091 4.261 4.170 0.000 0.000 0.238 85 I C 1.522 177.607 176.117 -0.054 0.000 1.076 85 I CA 0.955 62.251 61.300 -0.006 0.000 1.353 85 I CB -0.074 37.902 38.000 -0.040 0.000 1.063 85 I HN 0.554 nan 8.210 nan 0.000 0.408 86 R N 0.043 120.477 120.500 -0.110 0.000 2.740 86 R HA 0.525 4.865 4.340 0.000 0.000 0.282 86 R C -1.138 175.015 176.300 -0.245 0.000 0.969 86 R CA -0.296 55.714 56.100 -0.150 0.000 0.918 86 R CB 2.349 32.566 30.300 -0.137 0.000 1.175 86 R HN 0.009 nan 8.270 nan 0.000 0.464 87 S N 2.010 117.543 115.700 -0.278 0.000 2.513 87 S HA 0.667 5.137 4.470 0.000 0.000 0.299 87 S C -1.078 173.359 174.600 -0.271 0.000 1.087 87 S CA -0.588 57.358 58.200 -0.424 0.000 1.012 87 S CB 1.084 63.933 63.200 -0.586 0.000 1.044 87 S HN 0.460 nan 8.310 nan 0.000 0.485 88 M N 5.159 124.608 119.600 -0.252 0.000 2.265 88 M HA 0.380 4.860 4.480 0.000 0.000 0.251 88 M C -2.214 174.026 176.300 -0.100 0.000 1.005 88 M CA -0.428 54.788 55.300 -0.141 0.000 0.998 88 M CB 1.133 33.666 32.600 -0.111 0.000 2.070 88 M HN 0.499 nan 8.290 nan 0.000 0.476 89 V N 6.966 126.850 119.914 -0.050 0.000 2.482 89 V HA 0.588 4.708 4.120 0.000 0.000 0.295 89 V C -0.733 175.409 176.094 0.079 0.000 1.026 89 V CA -0.392 61.918 62.300 0.016 0.000 0.856 89 V CB 2.020 33.847 31.823 0.007 0.000 1.001 89 V HN 1.045 nan 8.190 nan 0.000 0.424 90 M N 5.532 125.195 119.600 0.106 0.000 2.154 90 M HA 0.582 5.062 4.480 0.000 0.000 0.251 90 M C 0.574 176.980 176.300 0.177 0.000 1.200 90 M CA -0.551 54.816 55.300 0.111 0.000 0.967 90 M CB 1.067 33.711 32.600 0.074 0.000 1.362 90 M HN 0.824 nan 8.290 nan 0.000 0.522 91 R N -0.928 119.618 120.500 0.078 0.000 2.517 91 R HA 0.295 4.635 4.340 0.000 0.000 0.250 91 R C 0.918 177.162 176.300 -0.093 0.000 1.213 91 R CA -0.163 55.907 56.100 -0.050 0.000 1.146 91 R CB -0.016 30.237 30.300 -0.078 0.000 1.279 91 R HN 0.740 nan 8.270 nan 0.000 0.597 92 T N -0.219 114.197 114.554 -0.231 0.000 2.413 92 T HA -0.220 4.131 4.350 0.000 0.000 0.244 92 T C 0.655 175.378 174.700 0.039 0.000 1.300 92 T CA 2.155 64.206 62.100 -0.083 0.000 1.251 92 T CB -0.380 68.367 68.868 -0.203 0.000 0.865 92 T HN 0.690 nan 8.240 nan 0.000 0.395 93 K N 1.304 121.695 120.400 -0.015 0.000 3.167 93 K HA -0.162 4.158 4.320 0.000 0.000 0.272 93 K C -0.276 176.405 176.600 0.136 0.000 1.137 93 K CA 1.233 57.515 56.287 -0.009 0.000 0.800 93 K CB -2.608 29.899 32.500 0.012 0.000 1.253 93 K HN 1.035 nan 8.250 nan 0.000 0.497 94 H N -2.472 116.668 119.070 0.117 0.000 4.271 94 H HA -0.160 4.396 4.556 0.000 0.000 0.260 94 H C 0.369 175.870 175.328 0.287 0.000 0.594 94 H CA 0.142 56.357 56.048 0.278 0.000 0.722 94 H CB -0.102 29.727 29.762 0.112 0.000 1.129 94 H HN 0.580 nan 8.280 nan 0.000 0.302 95 A N 3.296 126.249 122.820 0.223 0.000 2.600 95 A HA 0.239 4.559 4.320 0.000 0.000 0.244 95 A C 0.348 177.941 177.584 0.014 0.000 1.016 95 A CA 0.633 52.577 52.037 -0.156 0.000 0.778 95 A CB 0.014 18.734 19.000 -0.466 0.000 0.920 95 A HN 0.420 nan 8.150 nan 0.000 0.513 96 V N 3.468 123.424 119.914 0.071 0.000 2.459 96 V HA 0.725 4.845 4.120 0.000 0.000 0.295 96 V C 0.247 176.395 176.094 0.091 0.000 1.029 96 V CA -0.347 62.006 62.300 0.088 0.000 0.874 96 V CB 1.663 33.552 31.823 0.110 0.000 0.985 96 V HN 0.973 nan 8.190 nan 0.000 0.438 97 T N 3.051 117.647 114.554 0.069 0.000 2.956 97 T HA 0.568 4.918 4.350 0.000 0.000 0.312 97 T C -0.384 174.354 174.700 0.063 0.000 1.151 97 T CA -0.380 61.763 62.100 0.072 0.000 1.024 97 T CB 2.073 70.972 68.868 0.051 0.000 1.140 97 T HN 0.942 nan 8.240 nan 0.000 0.473 98 E N 0.588 120.829 120.200 0.069 0.000 6.260 98 E HA -0.121 4.229 4.350 0.000 0.000 0.174 98 E C 0.658 177.296 176.600 0.063 0.000 1.475 98 E CA 0.795 57.231 56.400 0.060 0.000 2.515 98 E CB -0.676 29.050 29.700 0.043 0.000 1.897 98 E HN 1.636 nan 8.360 nan 0.000 0.457 99 A N -0.845 122.003 122.820 0.047 0.000 5.471 99 A HA -0.231 4.090 4.320 0.000 0.000 0.292 99 A C 0.739 178.353 177.584 0.050 0.000 2.024 99 A CA 2.616 54.676 52.037 0.038 0.000 0.716 99 A CB -1.931 17.092 19.000 0.039 0.000 1.221 99 A HN 2.059 nan 8.150 nan 0.000 0.364 100 S N 0.000 115.734 115.700 0.056 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.247 58.200 0.079 0.000 1.107 100 S CB 0.000 63.307 63.200 0.179 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517