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 1jg5_1_E DATA FIRST_RESID 1 DATA SEQUENCE PYLLISTQIR MEVGPTMVGD EHSDPELMQQ LGASKRRVLG NNFYEYYVND DATA SEQUENCE PPRIVLDKLE CRGFRVLSMT GVGQTLVWCL HKE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.167 177.300 -0.221 0.000 1.155 1 P CA 0.000 62.995 63.100 -0.174 0.000 0.800 1 P CB 0.000 31.677 31.700 -0.039 0.000 0.726 2 Y N 0.424 120.836 120.300 0.186 0.000 2.457 2 Y HA 0.729 5.279 4.550 0.001 0.000 0.333 2 Y C 0.084 176.067 175.900 0.139 0.000 1.119 2 Y CA -0.880 57.346 58.100 0.210 0.000 1.143 2 Y CB 1.737 40.303 38.460 0.177 0.000 1.230 2 Y HN 0.272 nan 8.280 nan 0.000 0.469 3 L N 2.659 124.034 121.223 0.253 0.000 2.422 3 L HA 0.630 4.971 4.340 0.001 0.000 0.264 3 L C -1.731 175.185 176.870 0.077 0.000 0.984 3 L CA -0.672 54.181 54.840 0.021 0.000 0.819 3 L CB 1.880 43.724 42.059 -0.358 0.000 1.330 3 L HN 0.535 nan 8.230 nan 0.000 0.410 4 L N 6.061 127.316 121.223 0.053 0.000 2.372 4 L HA 0.628 4.968 4.340 0.001 0.000 0.274 4 L C -0.537 176.384 176.870 0.086 0.000 0.988 4 L CA -0.522 54.370 54.840 0.087 0.000 0.833 4 L CB 1.622 43.724 42.059 0.072 0.000 1.236 4 L HN 0.602 nan 8.230 nan 0.000 0.410 5 I N 0.726 121.382 120.570 0.144 0.000 2.846 5 I HA 0.928 5.098 4.170 0.001 0.000 0.307 5 I C -0.191 176.101 176.117 0.291 0.000 1.053 5 I CA -0.323 61.074 61.300 0.162 0.000 1.050 5 I CB 2.370 40.422 38.000 0.087 0.000 1.239 5 I HN 0.605 nan 8.210 nan 0.000 0.439 6 S N 2.116 117.977 115.700 0.267 0.000 2.656 6 S HA 0.823 5.293 4.470 0.001 0.000 0.273 6 S C -0.641 174.131 174.600 0.287 0.000 1.168 6 S CA -0.614 57.767 58.200 0.302 0.000 0.817 6 S CB 1.968 65.263 63.200 0.158 0.000 1.146 6 S HN 1.002 nan 8.310 nan 0.000 0.475 7 T N 0.237 114.946 114.554 0.259 0.000 2.786 7 T HA 0.449 4.799 4.350 0.001 0.000 0.316 7 T C -2.074 172.700 174.700 0.124 0.000 1.503 7 T CA -0.554 61.666 62.100 0.201 0.000 1.019 7 T CB 1.736 70.767 68.868 0.270 0.000 1.415 7 T HN 0.643 nan 8.240 nan 0.000 0.496 8 Q N 1.998 121.850 119.800 0.087 0.000 2.214 8 Q HA 0.507 4.848 4.340 0.001 0.000 0.251 8 Q C 0.386 176.419 176.000 0.055 0.000 0.936 8 Q CA -0.717 55.116 55.803 0.050 0.000 0.894 8 Q CB 1.465 30.222 28.738 0.031 0.000 1.252 8 Q HN 0.809 nan 8.270 nan 0.000 0.448 9 I N -0.925 119.666 120.570 0.035 0.000 2.754 9 I HA 0.205 4.376 4.170 0.001 0.000 0.285 9 I C 0.204 176.341 176.117 0.034 0.000 1.166 9 I CA -0.618 60.705 61.300 0.038 0.000 1.417 9 I CB 0.389 38.401 38.000 0.020 0.000 1.382 9 I HN 0.129 nan 8.210 nan 0.000 0.588 10 R N 6.160 126.682 120.500 0.038 0.000 2.491 10 R HA 0.147 4.487 4.340 0.001 0.000 0.283 10 R C 1.027 177.370 176.300 0.072 0.000 1.072 10 R CA -0.318 55.810 56.100 0.047 0.000 1.048 10 R CB 1.098 31.421 30.300 0.038 0.000 0.983 10 R HN 0.913 nan 8.270 nan 0.000 0.450 11 M N 0.520 120.176 119.600 0.093 0.000 2.460 11 M HA -0.043 4.438 4.480 0.001 0.000 0.263 11 M C 0.255 176.620 176.300 0.107 0.000 1.071 11 M CA 1.587 56.974 55.300 0.146 0.000 1.096 11 M CB -0.088 32.631 32.600 0.198 0.000 1.408 11 M HN 0.327 nan 8.290 nan 0.000 0.463 12 E N 1.571 121.814 120.200 0.072 0.000 2.347 12 E HA 0.019 4.369 4.350 0.001 0.000 0.196 12 E C 0.827 177.450 176.600 0.039 0.000 1.008 12 E CA 0.786 57.216 56.400 0.049 0.000 0.852 12 E CB -0.006 29.717 29.700 0.039 0.000 0.783 12 E HN 0.664 nan 8.360 nan 0.000 0.505 13 V N -3.583 116.358 119.914 0.046 0.000 3.113 13 V HA 0.829 4.950 4.120 0.001 0.000 0.316 13 V C 0.682 176.807 176.094 0.050 0.000 1.125 13 V CA -0.797 61.527 62.300 0.040 0.000 1.026 13 V CB 1.343 33.186 31.823 0.035 0.000 1.080 13 V HN 0.001 nan 8.190 nan 0.000 0.444 14 G N 0.361 109.191 108.800 0.050 0.000 2.510 14 G HA2 0.658 4.618 3.960 0.001 0.000 0.280 14 G HA3 0.658 4.618 3.960 0.001 0.000 0.280 14 G C -2.390 172.551 174.900 0.068 0.000 1.386 14 G CA -1.127 44.014 45.100 0.067 0.000 1.047 14 G HN 0.824 nan 8.290 nan 0.000 0.527 15 P HA 0.316 nan 4.420 nan 0.000 0.276 15 P C -0.859 176.520 177.300 0.133 0.000 1.252 15 P CA -0.065 63.118 63.100 0.139 0.000 0.802 15 P CB 1.312 33.117 31.700 0.175 0.000 1.035 16 T N 1.842 116.488 114.554 0.153 0.000 2.792 16 T HA 0.418 4.769 4.350 0.001 0.000 0.280 16 T C 0.049 174.852 174.700 0.172 0.000 0.990 16 T CA -0.361 61.818 62.100 0.131 0.000 0.960 16 T CB 0.538 69.443 68.868 0.061 0.000 0.939 16 T HN 0.195 nan 8.240 nan 0.000 0.439 17 M N 3.582 123.285 119.600 0.172 0.000 2.120 17 M HA 0.223 4.704 4.480 0.001 0.000 0.354 17 M C 0.994 177.385 176.300 0.153 0.000 1.287 17 M CA -0.614 54.803 55.300 0.194 0.000 1.103 17 M CB 0.735 33.437 32.600 0.170 0.000 1.623 17 M HN 0.516 nan 8.290 nan 0.000 0.471 18 V N 0.605 120.611 119.914 0.153 0.000 3.376 18 V HA 0.803 4.923 4.120 0.001 0.000 0.313 18 V C 0.526 176.662 176.094 0.069 0.000 1.393 18 V CA 0.226 62.570 62.300 0.073 0.000 1.125 18 V CB -0.890 30.938 31.823 0.009 0.000 1.037 18 V HN 0.896 nan 8.190 nan 0.000 0.440 19 G N 0.409 109.307 108.800 0.163 0.000 2.358 19 G HA2 0.314 4.274 3.960 0.001 0.000 0.301 19 G HA3 0.314 4.274 3.960 0.001 0.000 0.301 19 G C -1.458 173.612 174.900 0.283 0.000 1.539 19 G CA -0.162 45.038 45.100 0.167 0.000 0.893 19 G HN 0.371 nan 8.290 nan 0.000 0.636 20 D N -0.689 119.819 120.400 0.181 0.000 2.478 20 D HA 0.186 4.826 4.640 0.001 0.000 0.269 20 D C 1.100 177.533 176.300 0.221 0.000 1.232 20 D CA -0.009 54.060 54.000 0.116 0.000 1.059 20 D CB 1.144 41.897 40.800 -0.079 0.000 1.104 20 D HN 0.649 nan 8.370 nan 0.000 0.566 21 E N -0.880 119.358 120.200 0.063 0.000 2.478 21 E HA -0.157 4.193 4.350 0.001 0.000 0.198 21 E C 0.709 177.442 176.600 0.222 0.000 1.046 21 E CA 0.785 57.274 56.400 0.149 0.000 0.870 21 E CB -0.615 29.123 29.700 0.064 0.000 0.818 21 E HN 0.564 nan 8.360 nan 0.000 0.527 22 H N 0.335 119.497 119.070 0.153 0.000 2.549 22 H HA 0.251 4.808 4.556 0.001 0.000 0.279 22 H C 0.094 175.468 175.328 0.078 0.000 1.018 22 H CA -0.726 55.380 56.048 0.097 0.000 1.175 22 H CB 0.715 30.513 29.762 0.061 0.000 1.485 22 H HN -0.037 nan 8.280 nan 0.000 0.543 23 S N 1.340 117.148 115.700 0.179 0.000 2.579 23 S HA -0.076 4.394 4.470 0.001 0.000 0.275 23 S C 0.310 174.888 174.600 -0.037 0.000 1.345 23 S CA -0.450 57.768 58.200 0.030 0.000 1.031 23 S CB 0.591 63.736 63.200 -0.092 0.000 0.892 23 S HN 0.385 nan 8.310 nan 0.000 0.529 24 D N 3.030 123.397 120.400 -0.055 0.000 2.389 24 D HA 0.038 4.679 4.640 0.001 0.000 0.263 24 D C -1.002 175.221 176.300 -0.128 0.000 1.255 24 D CA -1.736 52.233 54.000 -0.051 0.000 0.914 24 D CB 0.881 41.669 40.800 -0.021 0.000 1.116 24 D HN 0.152 nan 8.370 nan 0.000 0.502 25 P HA -0.168 nan 4.420 nan 0.000 0.218 25 P C 1.180 178.433 177.300 -0.078 0.000 1.149 25 P CA 0.909 63.953 63.100 -0.094 0.000 0.817 25 P CB 0.422 32.126 31.700 0.005 0.000 0.785 26 E N -0.040 120.130 120.200 -0.049 0.000 2.047 26 E HA -0.126 4.224 4.350 0.001 0.000 0.191 26 E C 2.206 178.777 176.600 -0.048 0.000 0.987 26 E CA 0.567 56.947 56.400 -0.034 0.000 0.799 26 E CB -0.503 29.188 29.700 -0.016 0.000 0.752 26 E HN 0.089 nan 8.360 nan 0.000 0.449 27 L N 0.399 121.588 121.223 -0.058 0.000 2.042 27 L HA -0.203 4.137 4.340 0.001 0.000 0.210 27 L C 2.378 179.178 176.870 -0.116 0.000 1.076 27 L CA 1.097 55.900 54.840 -0.062 0.000 0.749 27 L CB -0.214 41.813 42.059 -0.054 0.000 0.893 27 L HN 0.364 nan 8.230 nan 0.000 0.432 28 M N -0.840 118.641 119.600 -0.198 0.000 2.117 28 M HA -0.237 4.243 4.480 0.001 0.000 0.262 28 M C 2.140 178.368 176.300 -0.120 0.000 1.065 28 M CA 1.604 56.751 55.300 -0.256 0.000 1.114 28 M CB -1.351 30.900 32.600 -0.582 0.000 1.361 28 M HN 0.284 nan 8.290 nan 0.000 0.408 29 Q N 1.158 120.909 119.800 -0.082 0.000 2.077 29 Q HA -0.197 4.143 4.340 0.001 0.000 0.206 29 Q C 1.897 177.876 176.000 -0.036 0.000 0.989 29 Q CA 2.058 57.840 55.803 -0.035 0.000 0.853 29 Q CB -0.384 28.340 28.738 -0.022 0.000 0.907 29 Q HN 0.621 nan 8.270 nan 0.000 0.418 30 Q N -0.484 119.292 119.800 -0.040 0.000 2.170 30 Q HA -0.094 4.247 4.340 0.001 0.000 0.203 30 Q C 1.846 177.824 176.000 -0.038 0.000 0.976 30 Q CA 1.298 57.083 55.803 -0.031 0.000 0.858 30 Q CB -0.058 28.667 28.738 -0.022 0.000 0.907 30 Q HN 0.438 nan 8.270 nan 0.000 0.433 31 L N -0.710 120.481 121.223 -0.054 0.000 2.591 31 L HA 0.189 4.529 4.340 0.001 0.000 0.228 31 L C 1.061 177.898 176.870 -0.055 0.000 1.133 31 L CA 0.278 55.083 54.840 -0.057 0.000 0.880 31 L CB -0.155 41.859 42.059 -0.075 0.000 1.033 31 L HN 0.324 nan 8.230 nan 0.000 0.450 32 G N 0.979 109.750 108.800 -0.049 0.000 2.221 32 G HA2 -0.256 3.705 3.960 0.001 0.000 0.265 32 G HA3 -0.256 3.705 3.960 0.001 0.000 0.265 32 G C 0.358 175.215 174.900 -0.072 0.000 1.041 32 G CA 0.165 45.236 45.100 -0.049 0.000 0.807 32 G HN 0.516 nan 8.290 nan 0.000 0.502 33 A N -0.541 122.244 122.820 -0.058 0.000 2.332 33 A HA 0.827 5.147 4.320 0.001 0.000 0.258 33 A C 0.731 178.294 177.584 -0.035 0.000 1.087 33 A CA 0.753 52.750 52.037 -0.066 0.000 0.802 33 A CB 0.812 19.826 19.000 0.024 0.000 1.042 33 A HN 1.078 nan 8.150 nan 0.000 0.489 34 S N -0.227 115.357 115.700 -0.193 0.000 2.566 34 S HA 0.541 5.011 4.470 0.001 0.000 0.298 34 S C -0.363 174.241 174.600 0.006 0.000 1.083 34 S CA -0.692 57.429 58.200 -0.133 0.000 0.978 34 S CB 1.562 64.578 63.200 -0.307 0.000 1.073 34 S HN 0.705 nan 8.310 nan 0.000 0.491 35 K N 1.731 122.142 120.400 0.019 0.000 2.159 35 K HA 0.627 4.947 4.320 0.001 0.000 0.266 35 K C -0.479 176.204 176.600 0.138 0.000 0.975 35 K CA -0.660 55.585 56.287 -0.071 0.000 0.865 35 K CB 0.681 33.027 32.500 -0.257 0.000 1.087 35 K HN 0.788 nan 8.250 nan 0.000 0.446 36 R N 1.821 122.382 120.500 0.102 0.000 2.690 36 R HA 0.348 4.688 4.340 0.001 0.000 0.269 36 R C -1.731 174.326 176.300 -0.404 0.000 1.037 36 R CA -1.192 54.868 56.100 -0.067 0.000 0.877 36 R CB 1.062 31.349 30.300 -0.022 0.000 1.255 36 R HN 0.586 nan 8.270 nan 0.000 0.467 37 R N 2.227 122.334 120.500 -0.654 0.000 2.494 37 R HA 0.500 4.840 4.340 0.001 0.000 0.305 37 R C -1.280 174.736 176.300 -0.473 0.000 0.959 37 R CA -0.642 54.995 56.100 -0.771 0.000 0.864 37 R CB 2.062 31.728 30.300 -1.057 0.000 1.159 37 R HN 0.456 nan 8.270 nan 0.000 0.446 38 V N 5.100 124.751 119.914 -0.438 0.000 2.539 38 V HA 0.230 4.351 4.120 0.001 0.000 0.292 38 V C 0.095 176.021 176.094 -0.280 0.000 1.045 38 V CA -0.968 61.140 62.300 -0.320 0.000 0.945 38 V CB 1.457 33.111 31.823 -0.283 0.000 0.993 38 V HN 0.666 nan 8.190 nan 0.000 0.464 39 L N 4.619 125.720 121.223 -0.203 0.000 2.654 39 L HA 0.410 4.750 4.340 0.001 0.000 0.271 39 L C 1.198 177.980 176.870 -0.147 0.000 1.169 39 L CA 1.883 56.628 54.840 -0.158 0.000 0.947 39 L CB -0.381 41.608 42.059 -0.116 0.000 1.232 39 L HN 1.035 nan 8.230 nan 0.000 0.486 40 G N 1.983 110.694 108.800 -0.148 0.000 2.705 40 G HA2 -0.187 3.773 3.960 0.001 0.000 0.193 40 G HA3 -0.187 3.773 3.960 0.001 0.000 0.193 40 G C 0.540 175.353 174.900 -0.146 0.000 1.015 40 G CA -0.136 44.893 45.100 -0.119 0.000 0.743 40 G HN 0.557 nan 8.290 nan 0.000 0.476 41 N N 0.646 119.193 118.700 -0.256 0.000 2.443 41 N HA 0.480 5.220 4.740 0.001 0.000 0.294 41 N C 0.665 176.000 175.510 -0.292 0.000 1.289 41 N CA 0.067 52.877 53.050 -0.400 0.000 0.966 41 N CB 0.212 38.190 38.487 -0.848 0.000 1.122 41 N HN 0.397 nan 8.380 nan 0.000 0.569 42 N N -0.353 118.157 118.700 -0.316 0.000 1.926 42 N HA 0.010 4.750 4.740 0.001 0.000 0.221 42 N C -1.254 174.271 175.510 0.025 0.000 1.410 42 N CA -0.162 52.831 53.050 -0.096 0.000 0.711 42 N CB -0.024 38.478 38.487 0.024 0.000 1.126 42 N HN 0.360 nan 8.380 nan 0.000 0.546 43 F N -0.362 119.583 119.950 -0.008 0.000 2.620 43 F HA 0.768 5.295 4.527 0.001 0.000 0.320 43 F C -0.992 174.812 175.800 0.006 0.000 1.069 43 F CA -1.578 56.464 58.000 0.070 0.000 0.953 43 F CB 0.487 39.506 39.000 0.032 0.000 1.322 43 F HN -0.289 nan 8.300 nan 0.000 0.479 44 Y N 0.749 121.162 120.300 0.188 0.000 2.354 44 Y HA 0.493 5.043 4.550 0.001 0.000 0.322 44 Y C 0.030 176.031 175.900 0.168 0.000 1.253 44 Y CA -0.862 57.265 58.100 0.046 0.000 1.272 44 Y CB 1.275 39.703 38.460 -0.054 0.000 1.255 44 Y HN 0.721 nan 8.280 nan 0.000 0.500 45 E N 0.506 120.788 120.200 0.136 0.000 2.340 45 E HA 0.436 4.786 4.350 0.001 0.000 0.273 45 E C -2.106 174.568 176.600 0.123 0.000 0.891 45 E CA -0.958 55.553 56.400 0.185 0.000 0.757 45 E CB 1.575 31.390 29.700 0.191 0.000 1.231 45 E HN 0.508 nan 8.360 nan 0.000 0.439 46 Y N 1.418 121.852 120.300 0.223 0.000 2.334 46 Y HA 0.445 4.996 4.550 0.001 0.000 0.328 46 Y C -0.405 175.647 175.900 0.253 0.000 1.130 46 Y CA -0.150 58.067 58.100 0.196 0.000 1.163 46 Y CB 1.312 39.829 38.460 0.095 0.000 1.207 46 Y HN 0.598 nan 8.280 nan 0.000 0.471 47 Y N 0.273 120.686 120.300 0.188 0.000 2.656 47 Y HA 0.739 5.289 4.550 0.001 0.000 0.334 47 Y C -1.873 174.075 175.900 0.079 0.000 1.179 47 Y CA -1.752 56.413 58.100 0.108 0.000 1.050 47 Y CB 0.737 39.238 38.460 0.068 0.000 1.308 47 Y HN 0.439 nan 8.280 nan 0.000 0.456 48 V N -0.937 118.961 119.914 -0.027 0.000 3.078 48 V HA 0.568 4.688 4.120 0.001 0.000 0.311 48 V C -0.863 175.280 176.094 0.080 0.000 1.138 48 V CA -0.896 61.337 62.300 -0.110 0.000 1.007 48 V CB 2.118 33.903 31.823 -0.064 0.000 1.045 48 V HN 0.949 nan 8.190 nan 0.000 0.432 49 N N 0.287 119.017 118.700 0.051 0.000 2.353 49 N HA 0.121 4.861 4.740 0.001 0.000 0.185 49 N C -0.225 175.316 175.510 0.053 0.000 1.098 49 N CA -0.010 53.100 53.050 0.100 0.000 0.872 49 N CB 0.054 38.597 38.487 0.093 0.000 0.970 49 N HN 0.756 nan 8.380 nan 0.000 0.467 50 D N 1.650 122.063 120.400 0.021 0.000 2.382 50 D HA 0.065 4.705 4.640 0.001 0.000 0.240 50 D C -2.133 174.169 176.300 0.003 0.000 1.146 50 D CA -1.116 52.885 54.000 0.002 0.000 0.897 50 D CB 0.531 41.318 40.800 -0.021 0.000 1.197 50 D HN 0.127 nan 8.370 nan 0.000 0.432 51 P HA 0.166 nan 4.420 nan 0.000 0.277 51 P C -2.158 175.103 177.300 -0.064 0.000 1.240 51 P CA -1.430 61.665 63.100 -0.008 0.000 0.798 51 P CB 0.748 32.449 31.700 0.002 0.000 0.979 52 P HA -0.210 nan 4.420 nan 0.000 0.220 52 P C 1.797 178.894 177.300 -0.339 0.000 1.155 52 P CA 1.808 64.723 63.100 -0.308 0.000 0.880 52 P CB -0.134 31.303 31.700 -0.438 0.000 0.790 53 R N -0.853 119.523 120.500 -0.207 0.000 2.083 53 R HA -0.166 4.175 4.340 0.001 0.000 0.237 53 R C 2.103 178.323 176.300 -0.133 0.000 1.137 53 R CA 1.618 57.622 56.100 -0.159 0.000 0.951 53 R CB -0.864 29.392 30.300 -0.074 0.000 0.851 53 R HN 0.124 nan 8.270 nan 0.000 0.434 54 I N -0.022 120.488 120.570 -0.101 0.000 2.179 54 I HA -0.251 3.919 4.170 0.001 0.000 0.242 54 I C 2.271 178.330 176.117 -0.096 0.000 1.088 54 I CA 1.067 62.320 61.300 -0.078 0.000 1.357 54 I CB -0.392 37.576 38.000 -0.054 0.000 1.051 54 I HN -0.034 nan 8.210 nan 0.000 0.409 55 V N 0.379 120.217 119.914 -0.126 0.000 2.332 55 V HA -0.290 3.831 4.120 0.001 0.000 0.248 55 V C 2.430 178.431 176.094 -0.156 0.000 1.055 55 V CA 1.756 63.975 62.300 -0.136 0.000 1.038 55 V CB -0.638 31.094 31.823 -0.151 0.000 0.651 55 V HN 0.367 nan 8.190 nan 0.000 0.450 56 L N -0.296 120.796 121.223 -0.219 0.000 2.083 56 L HA -0.194 4.146 4.340 0.001 0.000 0.209 56 L C 2.322 179.133 176.870 -0.099 0.000 1.083 56 L CA 1.559 56.280 54.840 -0.199 0.000 0.752 56 L CB -0.708 41.181 42.059 -0.283 0.000 0.899 56 L HN 0.338 nan 8.230 nan 0.000 0.433 57 D N 0.075 120.424 120.400 -0.085 0.000 2.123 57 D HA -0.132 4.509 4.640 0.001 0.000 0.200 57 D C 2.222 178.504 176.300 -0.029 0.000 0.976 57 D CA 1.041 55.014 54.000 -0.045 0.000 0.831 57 D CB 0.016 40.790 40.800 -0.042 0.000 0.974 57 D HN 0.212 nan 8.370 nan 0.000 0.469 58 K N 0.121 120.497 120.400 -0.040 0.000 2.097 58 K HA -0.015 4.306 4.320 0.001 0.000 0.206 58 K C 2.165 178.766 176.600 0.002 0.000 1.049 58 K CA 0.552 56.825 56.287 -0.024 0.000 0.933 58 K CB -0.054 32.423 32.500 -0.039 0.000 0.717 58 K HN 0.153 nan 8.250 nan 0.000 0.442 59 L N 0.707 121.927 121.223 -0.005 0.000 2.217 59 L HA -0.127 4.214 4.340 0.001 0.000 0.211 59 L C 2.487 179.447 176.870 0.150 0.000 1.107 59 L CA 0.895 55.776 54.840 0.068 0.000 0.783 59 L CB -0.265 41.777 42.059 -0.029 0.000 0.919 59 L HN 0.296 nan 8.230 nan 0.000 0.442 60 E N -0.125 120.117 120.200 0.069 0.000 2.106 60 E HA -0.230 4.121 4.350 0.001 0.000 0.192 60 E C 2.273 178.897 176.600 0.040 0.000 0.984 60 E CA 1.422 57.857 56.400 0.059 0.000 0.806 60 E CB 0.037 29.752 29.700 0.025 0.000 0.750 60 E HN 0.531 nan 8.360 nan 0.000 0.458 61 C N 0.480 119.799 119.300 0.031 0.000 2.419 61 C HA 0.005 4.466 4.460 0.001 0.000 0.281 61 C C 2.279 177.279 174.990 0.017 0.000 1.336 61 C CA 0.425 59.452 59.018 0.015 0.000 1.770 61 C CB -1.003 26.742 27.740 0.008 0.000 1.929 61 C HN 0.298 nan 8.230 nan 0.000 0.509 62 R N 0.252 120.788 120.500 0.060 0.000 2.320 62 R HA 0.247 4.588 4.340 0.001 0.000 0.211 62 R C 1.549 177.807 176.300 -0.070 0.000 0.931 62 R CA 0.733 56.868 56.100 0.060 0.000 1.071 62 R CB -0.404 30.022 30.300 0.209 0.000 1.025 62 R HN 0.538 nan 8.270 nan 0.000 0.495 63 G N -1.027 107.722 108.800 -0.085 0.000 2.175 63 G HA2 -0.274 3.686 3.960 0.001 0.000 0.244 63 G HA3 -0.274 3.686 3.960 0.001 0.000 0.244 63 G C -0.092 174.620 174.900 -0.314 0.000 0.982 63 G CA -0.444 44.528 45.100 -0.214 0.000 0.641 63 G HN 0.215 nan 8.290 nan 0.000 0.527 64 F N 1.508 121.424 119.950 -0.056 0.000 2.394 64 F HA 0.688 5.216 4.527 0.000 0.000 0.340 64 F C 1.105 176.897 175.800 -0.013 0.000 1.105 64 F CA -0.323 57.648 58.000 -0.050 0.000 1.124 64 F CB 1.097 40.072 39.000 -0.042 0.000 1.145 64 F HN 0.364 nan 8.300 nan 0.000 0.505 65 R N 0.987 121.606 120.500 0.198 0.000 2.807 65 R HA 0.800 5.141 4.340 0.001 0.000 0.276 65 R C -1.902 174.515 176.300 0.195 0.000 0.979 65 R CA -1.066 55.127 56.100 0.154 0.000 0.928 65 R CB 1.208 31.575 30.300 0.111 0.000 1.191 65 R HN 0.333 nan 8.270 nan 0.000 0.471 66 V N 3.792 123.804 119.914 0.165 0.000 2.508 66 V HA 0.063 4.183 4.120 0.001 0.000 0.281 66 V C 1.038 177.246 176.094 0.191 0.000 1.041 66 V CA -0.091 62.329 62.300 0.201 0.000 1.016 66 V CB 0.907 32.856 31.823 0.211 0.000 0.984 66 V HN 0.743 nan 8.190 nan 0.000 0.478 67 L N 3.130 124.479 121.223 0.211 0.000 2.425 67 L HA 0.290 4.631 4.340 0.001 0.000 0.215 67 L C 0.921 177.871 176.870 0.132 0.000 1.065 67 L CA 0.712 55.655 54.840 0.170 0.000 0.842 67 L CB 0.729 42.912 42.059 0.207 0.000 1.033 67 L HN 0.726 nan 8.230 nan 0.000 0.474 68 S N -0.621 115.166 115.700 0.145 0.000 2.567 68 S HA 0.559 5.030 4.470 0.001 0.000 0.270 68 S C -1.449 173.186 174.600 0.058 0.000 1.152 68 S CA -0.579 57.672 58.200 0.084 0.000 0.835 68 S CB 1.830 65.056 63.200 0.044 0.000 1.115 68 S HN 0.081 nan 8.310 nan 0.000 0.459 69 M N 2.789 122.361 119.600 -0.047 0.000 2.433 69 M HA 0.675 5.156 4.480 0.001 0.000 0.290 69 M C -1.495 174.657 176.300 -0.246 0.000 1.173 69 M CA -0.068 55.078 55.300 -0.257 0.000 0.905 69 M CB 2.107 34.495 32.600 -0.352 0.000 1.692 69 M HN 0.721 nan 8.290 nan 0.000 0.462 70 T N 2.058 116.419 114.554 -0.321 0.000 2.840 70 T HA 0.734 5.084 4.350 0.001 0.000 0.317 70 T C -1.075 173.481 174.700 -0.240 0.000 1.401 70 T CA -0.270 61.697 62.100 -0.222 0.000 1.028 70 T CB 1.774 70.561 68.868 -0.135 0.000 1.317 70 T HN 0.944 nan 8.240 nan 0.000 0.495 71 G N 0.540 109.239 108.800 -0.169 0.000 2.400 71 G HA2 0.677 4.637 3.960 0.001 0.000 0.333 71 G HA3 0.677 4.637 3.960 0.001 0.000 0.333 71 G C -1.280 173.564 174.900 -0.094 0.000 1.143 71 G CA -0.541 44.474 45.100 -0.141 0.000 0.914 71 G HN 0.926 nan 8.290 nan 0.000 0.480 72 V N 2.227 122.096 119.914 -0.075 0.000 2.577 72 V HA 0.663 4.784 4.120 0.001 0.000 0.294 72 V C 0.755 176.827 176.094 -0.038 0.000 1.052 72 V CA 1.235 63.505 62.300 -0.051 0.000 0.891 72 V CB 0.824 32.620 31.823 -0.046 0.000 1.017 72 V HN 2.326 nan 8.190 nan 0.000 0.436 73 G N 6.159 114.941 108.800 -0.031 0.000 2.557 73 G HA2 -0.270 3.691 3.960 0.001 0.000 0.292 73 G HA3 -0.270 3.691 3.960 0.001 0.000 0.292 73 G C 0.366 175.251 174.900 -0.024 0.000 1.162 73 G CA 0.724 45.811 45.100 -0.022 0.000 0.964 73 G HN 0.953 nan 8.290 nan 0.000 0.541 74 Q N 1.115 120.904 119.800 -0.019 0.000 2.159 74 Q HA 0.255 4.596 4.340 0.001 0.000 0.217 74 Q C 0.106 176.096 176.000 -0.016 0.000 0.818 74 Q CA 0.529 56.323 55.803 -0.016 0.000 1.008 74 Q CB 1.213 29.946 28.738 -0.007 0.000 1.148 74 Q HN 0.535 nan 8.270 nan 0.000 0.491 75 T N 1.141 115.679 114.554 -0.027 0.000 2.829 75 T HA 0.525 4.875 4.350 0.001 0.000 0.282 75 T C -0.037 174.612 174.700 -0.084 0.000 0.990 75 T CA -0.356 61.727 62.100 -0.027 0.000 1.028 75 T CB 1.467 70.329 68.868 -0.010 0.000 0.951 75 T HN 0.058 nan 8.240 nan 0.000 0.460 76 L N 3.230 124.388 121.223 -0.110 0.000 2.295 76 L HA 0.661 5.002 4.340 0.001 0.000 0.285 76 L C -0.717 175.944 176.870 -0.349 0.000 1.035 76 L CA -0.843 53.795 54.840 -0.336 0.000 0.806 76 L CB 1.455 43.249 42.059 -0.442 0.000 1.214 76 L HN 0.367 nan 8.230 nan 0.000 0.426 77 V N 1.894 121.539 119.914 -0.447 0.000 2.656 77 V HA 0.475 4.596 4.120 0.001 0.000 0.307 77 V C -0.898 174.999 176.094 -0.328 0.000 1.051 77 V CA -0.721 61.454 62.300 -0.208 0.000 0.893 77 V CB 2.223 33.990 31.823 -0.094 0.000 0.999 77 V HN 0.618 nan 8.190 nan 0.000 0.426 78 W N 2.422 123.735 121.300 0.022 0.000 2.656 78 W HA 0.510 5.171 4.660 0.001 0.000 0.327 78 W C -0.601 175.943 176.519 0.042 0.000 1.041 78 W CA -0.730 56.634 57.345 0.032 0.000 1.229 78 W CB 2.029 31.507 29.460 0.029 0.000 1.397 78 W HN 0.630 nan 8.180 nan 0.000 0.479 79 C N 6.024 125.479 119.300 0.258 0.000 2.281 79 C HA 0.743 5.203 4.460 0.001 0.000 0.323 79 C C -0.419 174.741 174.990 0.284 0.000 1.270 79 C CA -0.226 58.924 59.018 0.221 0.000 1.559 79 C CB -1.053 26.772 27.740 0.143 0.000 2.239 79 C HN 0.485 nan 8.230 nan 0.000 0.488 80 L N 6.397 127.796 121.223 0.293 0.000 2.330 80 L HA 0.653 4.993 4.340 0.001 0.000 0.271 80 L C 0.229 177.363 176.870 0.441 0.000 1.013 80 L CA -0.208 54.824 54.840 0.320 0.000 0.816 80 L CB 1.260 43.445 42.059 0.211 0.000 1.287 80 L HN 0.706 nan 8.230 nan 0.000 0.435 81 H N 2.472 121.706 119.070 0.274 0.000 2.821 81 H HA 0.574 5.131 4.556 0.001 0.000 0.373 81 H C -1.648 173.667 175.328 -0.021 0.000 1.165 81 H CA -0.820 55.257 56.048 0.049 0.000 1.154 81 H CB 2.397 32.097 29.762 -0.104 0.000 1.765 81 H HN 0.624 nan 8.280 nan 0.000 0.549 82 K N 3.294 123.022 120.400 -1.121 0.000 2.513 82 K HA 0.187 4.508 4.320 0.001 0.000 0.251 82 K C -0.489 175.564 176.600 -0.911 0.000 0.939 82 K CA -0.712 55.011 56.287 -0.940 0.000 0.793 82 K CB 1.899 33.646 32.500 -1.254 0.000 1.241 82 K HN 0.602 nan 8.250 nan 0.000 0.431 83 E N 0.000 119.915 120.200 -0.474 0.000 2.725 83 E HA 0.000 4.350 4.350 0.001 0.000 0.291 83 E CA 0.000 56.262 56.400 -0.230 0.000 0.976 83 E CB 0.000 29.625 29.700 -0.124 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440