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 2bje_1_E DATA FIRST_RESID 5 DATA SEQUENCE MLKRMYARVY GLVQGVGFRK FVQIHAIRLG IKGYAKNLPD GSVEVVAEGY DATA SEQUENCE EEALSKLLER IKQGPPAAEV EKVDYSFSEY KGEFEDFETY 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.373 176.300 0.122 0.000 1.140 5 M CA 0.000 55.350 55.300 0.083 0.000 0.988 5 M CB 0.000 32.623 32.600 0.039 0.000 1.302 6 L N 4.672 125.883 121.223 -0.020 0.000 2.309 6 L HA 0.674 5.015 4.340 0.001 0.000 0.282 6 L C -0.353 176.512 176.870 -0.009 0.000 1.036 6 L CA -0.530 54.191 54.840 -0.198 0.000 0.806 6 L CB 1.734 43.307 42.059 -0.810 0.000 1.220 6 L HN 0.611 nan 8.230 nan 0.000 0.429 7 K N 2.293 122.777 120.400 0.140 0.000 2.495 7 K HA 0.534 4.855 4.320 0.001 0.000 0.268 7 K C -1.319 175.511 176.600 0.383 0.000 1.008 7 K CA -1.025 55.435 56.287 0.289 0.000 0.882 7 K CB 3.133 35.810 32.500 0.295 0.000 1.443 7 K HN 0.450 nan 8.250 nan 0.000 0.447 8 R N 1.410 122.118 120.500 0.348 0.000 2.664 8 R HA 0.543 4.884 4.340 0.001 0.000 0.286 8 R C -1.129 175.295 176.300 0.207 0.000 0.967 8 R CA -0.502 55.761 56.100 0.271 0.000 0.933 8 R CB 1.536 31.954 30.300 0.197 0.000 1.146 8 R HN 0.695 nan 8.270 nan 0.000 0.468 9 M N 3.957 123.595 119.600 0.063 0.000 2.327 9 M HA 0.302 4.782 4.480 0.001 0.000 0.298 9 M C -2.016 174.247 176.300 -0.062 0.000 1.065 9 M CA -0.883 54.278 55.300 -0.231 0.000 0.916 9 M CB 1.801 34.126 32.600 -0.459 0.000 1.630 9 M HN 0.721 nan 8.290 nan 0.000 0.442 10 Y N 3.544 123.732 120.300 -0.187 0.000 2.342 10 Y HA 0.796 5.348 4.550 0.003 0.000 0.334 10 Y C -1.365 174.496 175.900 -0.065 0.000 1.067 10 Y CA -0.553 57.482 58.100 -0.108 0.000 1.128 10 Y CB 1.470 39.895 38.460 -0.058 0.000 1.200 10 Y HN 0.783 nan 8.280 nan 0.000 0.464 11 A N 5.989 128.374 122.820 -0.725 0.000 2.449 11 A HA 0.773 5.093 4.320 0.001 0.000 0.302 11 A C -1.540 175.593 177.584 -0.752 0.000 1.048 11 A CA -0.967 50.751 52.037 -0.531 0.000 0.708 11 A CB 1.436 20.323 19.000 -0.189 0.000 1.274 11 A HN 0.774 nan 8.150 nan 0.000 0.410 12 R N 1.380 121.586 120.500 -0.490 0.000 2.439 12 R HA 0.629 4.969 4.340 0.001 0.000 0.310 12 R C -1.795 174.329 176.300 -0.293 0.000 0.955 12 R CA -0.174 55.688 56.100 -0.397 0.000 0.853 12 R CB 1.456 31.593 30.300 -0.272 0.000 1.171 12 R HN 0.515 nan 8.270 nan 0.000 0.449 13 V N 5.711 125.400 119.914 -0.376 0.000 2.417 13 V HA 0.472 4.593 4.120 0.001 0.000 0.291 13 V C -0.874 174.967 176.094 -0.421 0.000 1.024 13 V CA -0.703 61.427 62.300 -0.284 0.000 0.861 13 V CB 1.061 32.685 31.823 -0.333 0.000 0.985 13 V HN 0.650 nan 8.190 nan 0.000 0.436 14 Y N 2.376 122.599 120.300 -0.129 0.000 2.487 14 Y HA 0.916 5.466 4.550 0.000 0.000 0.337 14 Y C 0.843 176.666 175.900 -0.128 0.000 1.076 14 Y CA 0.441 58.474 58.100 -0.112 0.000 1.115 14 Y CB 2.240 40.663 38.460 -0.062 0.000 1.235 14 Y HN 0.972 nan 8.280 nan 0.000 0.468 15 G N 0.550 109.380 108.800 0.049 0.000 2.247 15 G HA2 0.031 3.992 3.960 0.001 0.000 0.229 15 G HA3 0.031 3.992 3.960 0.001 0.000 0.229 15 G C -2.117 172.753 174.900 -0.050 0.000 1.345 15 G CA -1.027 44.070 45.100 -0.005 0.000 1.100 15 G HN 0.595 nan 8.290 nan 0.000 0.473 16 L N 1.769 122.955 121.223 -0.063 0.000 2.358 16 L HA 0.629 4.970 4.340 0.001 0.000 0.274 16 L C 1.183 177.987 176.870 -0.110 0.000 1.136 16 L CA 0.395 55.196 54.840 -0.064 0.000 0.970 16 L CB 0.469 42.505 42.059 -0.038 0.000 1.314 16 L HN 1.321 nan 8.230 nan 0.000 0.427 17 V N 0.630 120.447 119.914 -0.163 0.000 3.398 17 V HA 0.403 4.523 4.120 0.001 0.000 0.298 17 V C 0.508 176.510 176.094 -0.153 0.000 1.496 17 V CA -0.197 61.924 62.300 -0.298 0.000 1.044 17 V CB -0.636 30.811 31.823 -0.627 0.000 0.880 17 V HN 0.650 nan 8.190 nan 0.000 0.443 18 Q N 0.788 120.549 119.800 -0.065 0.000 2.309 18 Q HA 0.650 4.991 4.340 0.001 0.000 0.264 18 Q C 0.898 176.910 176.000 0.020 0.000 1.008 18 Q CA -0.144 55.658 55.803 -0.001 0.000 0.853 18 Q CB 1.780 30.515 28.738 -0.004 0.000 1.314 18 Q HN 0.584 nan 8.270 nan 0.000 0.448 19 G N 0.683 109.511 108.800 0.046 0.000 2.176 19 G HA2 -0.272 3.689 3.960 0.001 0.000 0.253 19 G HA3 -0.272 3.689 3.960 0.001 0.000 0.253 19 G C 0.398 175.323 174.900 0.043 0.000 0.979 19 G CA 0.475 45.599 45.100 0.039 0.000 0.641 19 G HN 0.797 nan 8.290 nan 0.000 0.530 20 V N -3.375 116.575 119.914 0.059 0.000 3.253 20 V HA 0.703 4.824 4.120 0.001 0.000 0.320 20 V C 1.526 177.664 176.094 0.073 0.000 1.442 20 V CA 1.030 63.360 62.300 0.050 0.000 1.097 20 V CB 0.075 31.917 31.823 0.031 0.000 1.008 20 V HN 2.135 nan 8.190 nan 0.000 0.463 21 G N 0.373 109.234 108.800 0.101 0.000 2.157 21 G HA2 -0.348 3.613 3.960 0.001 0.000 0.239 21 G HA3 -0.348 3.613 3.960 0.001 0.000 0.239 21 G C 0.324 175.320 174.900 0.160 0.000 0.982 21 G CA 0.474 45.637 45.100 0.106 0.000 0.650 21 G HN 0.627 nan 8.290 nan 0.000 0.527 22 F N 1.119 121.091 119.950 0.038 0.000 2.128 22 F HA 0.146 4.673 4.527 -0.001 0.000 0.295 22 F C 2.729 178.621 175.800 0.153 0.000 1.100 22 F CA 2.123 60.163 58.000 0.067 0.000 1.260 22 F CB -0.084 38.921 39.000 0.008 0.000 1.009 22 F HN 0.157 nan 8.300 nan 0.000 0.476 23 R N 0.280 120.939 120.500 0.265 0.000 2.092 23 R HA -0.123 4.218 4.340 0.001 0.000 0.231 23 R C 2.101 178.439 176.300 0.064 0.000 1.119 23 R CA 1.613 57.813 56.100 0.167 0.000 0.970 23 R CB -0.317 30.089 30.300 0.176 0.000 0.864 23 R HN 0.256 nan 8.270 nan 0.000 0.440 24 K N -0.189 120.251 120.400 0.067 0.000 2.217 24 K HA -0.109 4.211 4.320 0.001 0.000 0.202 24 K C 1.720 178.310 176.600 -0.015 0.000 1.051 24 K CA 0.971 57.268 56.287 0.018 0.000 0.952 24 K CB -0.101 32.417 32.500 0.029 0.000 0.736 24 K HN 0.103 nan 8.250 nan 0.000 0.453 25 F N 1.057 120.915 119.950 -0.153 0.000 2.084 25 F HA -0.211 4.317 4.527 0.001 0.000 0.296 25 F C 1.816 177.486 175.800 -0.215 0.000 1.111 25 F CA 1.113 59.013 58.000 -0.167 0.000 1.224 25 F CB -0.261 38.631 39.000 -0.180 0.000 0.991 25 F HN -0.297 nan 8.300 nan 0.000 0.471 26 V N 1.040 120.795 119.914 -0.264 0.000 2.332 26 V HA -0.361 3.760 4.120 0.001 0.000 0.248 26 V C 2.472 178.195 176.094 -0.619 0.000 1.055 26 V CA 2.389 64.415 62.300 -0.457 0.000 1.038 26 V CB -1.016 30.597 31.823 -0.350 0.000 0.651 26 V HN 0.551 nan 8.190 nan 0.000 0.450 27 Q N -0.216 119.319 119.800 -0.441 0.000 2.050 27 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 27 Q C 2.268 177.995 176.000 -0.455 0.000 0.980 27 Q CA 2.147 57.651 55.803 -0.499 0.000 0.840 27 Q CB -0.213 28.475 28.738 -0.084 0.000 0.898 27 Q HN 0.635 nan 8.270 nan 0.000 0.424 28 I N 0.547 120.887 120.570 -0.384 0.000 2.194 28 I HA -0.335 3.836 4.170 0.001 0.000 0.246 28 I C 2.371 178.159 176.117 -0.548 0.000 1.093 28 I CA 1.314 62.361 61.300 -0.423 0.000 1.355 28 I CB -0.415 37.319 38.000 -0.444 0.000 1.046 28 I HN 0.355 nan 8.210 nan 0.000 0.413 29 H N 0.230 118.987 119.070 -0.521 0.000 2.395 29 H HA 0.046 4.603 4.556 0.001 0.000 0.299 29 H C 2.352 177.434 175.328 -0.410 0.000 1.070 29 H CA 1.367 57.127 56.048 -0.480 0.000 1.356 29 H CB -0.090 29.292 29.762 -0.633 0.000 1.401 29 H HN 0.361 nan 8.280 nan 0.000 0.524 30 A N 1.209 123.754 122.820 -0.458 0.000 1.902 30 A HA -0.118 4.203 4.320 0.001 0.000 0.217 30 A C 2.608 180.030 177.584 -0.270 0.000 1.181 30 A CA 1.101 52.856 52.037 -0.471 0.000 0.623 30 A CB -0.729 17.587 19.000 -1.140 0.000 0.818 30 A HN 0.267 nan 8.150 nan 0.000 0.443 31 I N -0.906 119.502 120.570 -0.269 0.000 2.226 31 I HA -0.251 3.920 4.170 0.001 0.000 0.245 31 I C 2.649 178.704 176.117 -0.104 0.000 1.100 31 I CA 1.180 62.401 61.300 -0.132 0.000 1.374 31 I CB -0.360 37.566 38.000 -0.123 0.000 1.057 31 I HN 0.295 nan 8.210 nan 0.000 0.413 32 R N 0.543 120.955 120.500 -0.145 0.000 2.159 32 R HA -0.117 4.224 4.340 0.001 0.000 0.237 32 R C 1.771 178.039 176.300 -0.053 0.000 1.131 32 R CA 1.112 57.151 56.100 -0.103 0.000 0.982 32 R CB -0.211 30.008 30.300 -0.135 0.000 0.868 32 R HN 0.418 nan 8.270 nan 0.000 0.453 33 L N -0.681 120.511 121.223 -0.051 0.000 2.640 33 L HA 0.237 4.577 4.340 0.001 0.000 0.230 33 L C 0.875 177.765 176.870 0.034 0.000 1.123 33 L CA 0.060 54.897 54.840 -0.005 0.000 0.900 33 L CB 0.563 42.611 42.059 -0.018 0.000 1.146 33 L HN 0.320 nan 8.230 nan 0.000 0.484 34 G N 1.501 110.310 108.800 0.015 0.000 2.221 34 G HA2 -0.289 3.672 3.960 0.001 0.000 0.265 34 G HA3 -0.289 3.672 3.960 0.001 0.000 0.265 34 G C 0.087 175.012 174.900 0.042 0.000 1.041 34 G CA 0.102 45.224 45.100 0.035 0.000 0.807 34 G HN 0.318 nan 8.290 nan 0.000 0.502 35 I N -0.408 120.190 120.570 0.046 0.000 2.488 35 I HA 0.518 4.689 4.170 0.001 0.000 0.299 35 I C 0.570 176.822 176.117 0.224 0.000 0.984 35 I CA -0.514 60.849 61.300 0.104 0.000 1.250 35 I CB 1.524 39.563 38.000 0.066 0.000 1.389 35 I HN 0.003 nan 8.210 nan 0.000 0.488 36 K N 2.676 123.227 120.400 0.252 0.000 2.400 36 K HA 0.857 5.177 4.320 0.001 0.000 0.246 36 K C -0.172 176.383 176.600 -0.074 0.000 0.995 36 K CA -0.648 55.767 56.287 0.213 0.000 0.840 36 K CB 2.399 35.029 32.500 0.217 0.000 1.293 36 K HN 0.852 nan 8.250 nan 0.000 0.445 37 G N 0.254 108.650 108.800 -0.673 0.000 2.233 37 G HA2 0.066 4.027 3.960 0.001 0.000 0.162 37 G HA3 0.066 4.027 3.960 0.001 0.000 0.162 37 G C -2.069 171.895 174.900 -1.561 0.000 1.327 37 G CA -0.261 43.851 45.100 -1.646 0.000 1.187 37 G HN 0.699 nan 8.290 nan 0.000 0.479 38 Y N -2.136 117.213 120.300 -1.586 0.000 2.677 38 Y HA 0.838 5.389 4.550 0.001 0.000 0.334 38 Y C -0.447 175.119 175.900 -0.557 0.000 1.196 38 Y CA -0.994 56.341 58.100 -1.274 0.000 1.059 38 Y CB 0.990 39.084 38.460 -0.611 0.000 1.315 38 Y HN 1.801 nan 8.280 nan 0.000 0.455 39 A N 2.282 125.133 122.820 0.051 0.000 2.343 39 A HA 0.758 5.079 4.320 0.001 0.000 0.316 39 A C -1.273 176.478 177.584 0.279 0.000 1.104 39 A CA -0.887 51.297 52.037 0.246 0.000 0.768 39 A CB 1.579 20.775 19.000 0.327 0.000 1.213 39 A HN 0.778 nan 8.150 nan 0.000 0.456 40 K N 2.542 123.138 120.400 0.327 0.000 2.427 40 K HA 0.345 4.666 4.320 0.001 0.000 0.252 40 K C -0.833 175.882 176.600 0.191 0.000 0.931 40 K CA -0.519 55.947 56.287 0.298 0.000 0.793 40 K CB 1.228 33.967 32.500 0.399 0.000 1.211 40 K HN 0.861 nan 8.250 nan 0.000 0.426 41 N N 3.183 121.970 118.700 0.145 0.000 2.492 41 N HA 0.127 4.868 4.740 0.001 0.000 0.260 41 N C -0.703 174.850 175.510 0.070 0.000 1.215 41 N CA -0.151 52.951 53.050 0.086 0.000 0.923 41 N CB 0.634 39.163 38.487 0.071 0.000 1.092 41 N HN 0.263 nan 8.380 nan 0.000 0.448 42 L N 3.274 124.517 121.223 0.033 0.000 2.344 42 L HA 0.359 4.700 4.340 0.001 0.000 0.272 42 L C -1.232 175.649 176.870 0.019 0.000 1.035 42 L CA -1.861 52.996 54.840 0.028 0.000 0.807 42 L CB 1.729 43.791 42.059 0.004 0.000 1.237 42 L HN 0.455 nan 8.230 nan 0.000 0.442 43 P HA -0.144 nan 4.420 nan 0.000 0.226 43 P C 0.490 177.801 177.300 0.020 0.000 1.153 43 P CA 0.910 64.022 63.100 0.020 0.000 0.777 43 P CB 0.033 31.745 31.700 0.021 0.000 0.794 44 D N -0.993 119.420 120.400 0.022 0.000 2.363 44 D HA 0.033 4.674 4.640 0.001 0.000 0.226 44 D C 1.489 177.803 176.300 0.023 0.000 1.020 44 D CA 0.866 54.885 54.000 0.031 0.000 0.892 44 D CB -0.721 40.114 40.800 0.057 0.000 0.900 44 D HN 0.277 nan 8.370 nan 0.000 0.531 45 G N -0.205 108.596 108.800 0.001 0.000 2.201 45 G HA2 -0.230 3.731 3.960 0.001 0.000 0.212 45 G HA3 -0.230 3.731 3.960 0.001 0.000 0.212 45 G C 0.394 175.259 174.900 -0.058 0.000 0.994 45 G CA 0.270 45.362 45.100 -0.013 0.000 0.644 45 G HN 0.772 nan 8.290 nan 0.000 0.508 46 S N -0.869 114.772 115.700 -0.098 0.000 2.730 46 S HA 0.853 5.324 4.470 0.001 0.000 0.284 46 S C -0.132 174.344 174.600 -0.206 0.000 1.153 46 S CA -0.278 57.778 58.200 -0.240 0.000 0.995 46 S CB 2.691 65.595 63.200 -0.493 0.000 1.058 46 S HN 1.025 nan 8.310 nan 0.000 0.552 47 V N 1.329 121.081 119.914 -0.271 0.000 2.735 47 V HA 0.590 4.710 4.120 0.001 0.000 0.310 47 V C -0.344 175.683 176.094 -0.112 0.000 1.061 47 V CA -0.730 61.497 62.300 -0.123 0.000 0.913 47 V CB 1.642 33.405 31.823 -0.099 0.000 1.005 47 V HN 1.061 nan 8.190 nan 0.000 0.428 48 E N 3.426 123.630 120.200 0.006 0.000 2.212 48 E HA 0.760 5.110 4.350 0.001 0.000 0.268 48 E C -1.994 174.617 176.600 0.018 0.000 0.902 48 E CA -0.632 55.744 56.400 -0.040 0.000 0.779 48 E CB 2.424 32.184 29.700 0.101 0.000 1.172 48 E HN 0.344 nan 8.360 nan 0.000 0.409 49 V N 3.162 123.010 119.914 -0.111 0.000 2.540 49 V HA 0.373 4.494 4.120 0.001 0.000 0.302 49 V C -0.628 175.345 176.094 -0.201 0.000 1.035 49 V CA -0.810 61.445 62.300 -0.075 0.000 0.873 49 V CB 1.777 33.618 31.823 0.030 0.000 0.992 49 V HN 0.615 nan 8.190 nan 0.000 0.428 50 V N 3.532 123.187 119.914 -0.432 0.000 2.487 50 V HA 0.918 5.039 4.120 0.001 0.000 0.298 50 V C 0.042 175.892 176.094 -0.407 0.000 1.028 50 V CA -0.373 61.694 62.300 -0.389 0.000 0.860 50 V CB 1.701 33.108 31.823 -0.694 0.000 0.991 50 V HN 1.049 nan 8.190 nan 0.000 0.427 51 A N 4.229 126.982 122.820 -0.111 0.000 2.427 51 A HA 0.843 5.164 4.320 0.001 0.000 0.298 51 A C -0.832 176.832 177.584 0.134 0.000 1.036 51 A CA -0.609 51.448 52.037 0.034 0.000 0.701 51 A CB 1.513 20.582 19.000 0.115 0.000 1.250 51 A HN 0.760 nan 8.150 nan 0.000 0.412 52 E N 0.490 120.818 120.200 0.213 0.000 2.256 52 E HA 0.735 5.086 4.350 0.001 0.000 0.267 52 E C 0.110 176.868 176.600 0.263 0.000 0.892 52 E CA -0.386 56.207 56.400 0.322 0.000 0.775 52 E CB 2.568 32.523 29.700 0.426 0.000 1.207 52 E HN 1.275 nan 8.360 nan 0.000 0.420 53 G N 0.742 109.667 108.800 0.207 0.000 2.344 53 G HA2 0.029 3.990 3.960 0.001 0.000 0.282 53 G HA3 0.029 3.990 3.960 0.001 0.000 0.282 53 G C -1.655 173.200 174.900 -0.075 0.000 1.281 53 G CA -1.024 44.064 45.100 -0.019 0.000 0.877 53 G HN 0.408 nan 8.290 nan 0.000 0.494 54 Y N 1.161 121.473 120.300 0.019 0.000 2.480 54 Y HA 0.248 4.799 4.550 0.001 0.000 0.338 54 Y C 2.017 177.935 175.900 0.030 0.000 1.220 54 Y CA 0.526 58.621 58.100 -0.007 0.000 1.430 54 Y CB 0.951 39.400 38.460 -0.019 0.000 1.311 54 Y HN 0.647 nan 8.280 nan 0.000 0.575 55 E N 1.418 121.734 120.200 0.195 0.000 2.106 55 E HA -0.225 4.125 4.350 0.001 0.000 0.192 55 E C 1.860 178.507 176.600 0.079 0.000 0.984 55 E CA 1.430 57.896 56.400 0.110 0.000 0.806 55 E CB 0.078 29.787 29.700 0.015 0.000 0.750 55 E HN 0.828 nan 8.360 nan 0.000 0.458 56 E N 0.575 120.814 120.200 0.065 0.000 2.150 56 E HA -0.129 4.222 4.350 0.001 0.000 0.193 56 E C 2.031 178.661 176.600 0.051 0.000 0.985 56 E CA 0.916 57.332 56.400 0.027 0.000 0.814 56 E CB -0.130 29.561 29.700 -0.015 0.000 0.752 56 E HN 0.128 nan 8.360 nan 0.000 0.466 57 A N 2.046 124.928 122.820 0.103 0.000 1.877 57 A HA -0.108 4.213 4.320 0.001 0.000 0.216 57 A C 2.325 179.956 177.584 0.078 0.000 1.186 57 A CA 1.273 53.365 52.037 0.093 0.000 0.620 57 A CB -0.703 18.385 19.000 0.147 0.000 0.822 57 A HN 0.273 nan 8.150 nan 0.000 0.443 58 L N -1.057 120.245 121.223 0.131 0.000 2.056 58 L HA -0.142 4.199 4.340 0.001 0.000 0.207 58 L C 2.897 179.854 176.870 0.144 0.000 1.078 58 L CA 1.371 56.310 54.840 0.165 0.000 0.749 58 L CB -0.528 41.730 42.059 0.332 0.000 0.901 58 L HN 0.460 nan 8.230 nan 0.000 0.433 59 S N 0.013 115.791 115.700 0.129 0.000 2.365 59 S HA -0.300 4.170 4.470 0.001 0.000 0.225 59 S C 2.074 176.679 174.600 0.008 0.000 1.039 59 S CA 2.044 60.282 58.200 0.063 0.000 1.033 59 S CB -0.111 63.092 63.200 0.005 0.000 0.887 59 S HN 0.306 nan 8.310 nan 0.000 0.447 60 K N 0.056 120.454 120.400 -0.003 0.000 2.057 60 K HA -0.084 4.236 4.320 0.001 0.000 0.207 60 K C 2.115 178.673 176.600 -0.069 0.000 1.049 60 K CA 1.422 57.687 56.287 -0.036 0.000 0.931 60 K CB -0.349 32.131 32.500 -0.034 0.000 0.714 60 K HN 0.341 nan 8.250 nan 0.000 0.440 61 L N 0.992 122.179 121.223 -0.059 0.000 2.083 61 L HA -0.112 4.229 4.340 0.001 0.000 0.209 61 L C 2.008 178.821 176.870 -0.096 0.000 1.083 61 L CA 1.229 56.005 54.840 -0.106 0.000 0.752 61 L CB -0.492 41.509 42.059 -0.097 0.000 0.899 61 L HN 0.254 nan 8.230 nan 0.000 0.433 62 L N -0.516 120.663 121.223 -0.074 0.000 2.046 62 L HA -0.168 4.173 4.340 0.001 0.000 0.208 62 L C 2.335 179.157 176.870 -0.080 0.000 1.077 62 L CA 1.671 56.443 54.840 -0.112 0.000 0.747 62 L CB -0.812 41.133 42.059 -0.191 0.000 0.896 62 L HN 0.243 nan 8.230 nan 0.000 0.432 63 E N -0.516 119.644 120.200 -0.067 0.000 2.153 63 E HA -0.166 4.185 4.350 0.001 0.000 0.194 63 E C 2.312 178.898 176.600 -0.024 0.000 0.988 63 E CA 0.696 57.072 56.400 -0.041 0.000 0.811 63 E CB -0.179 29.497 29.700 -0.040 0.000 0.746 63 E HN 0.235 nan 8.360 nan 0.000 0.466 64 R N 0.118 120.583 120.500 -0.058 0.000 2.073 64 R HA 0.084 4.425 4.340 0.001 0.000 0.229 64 R C 2.356 178.749 176.300 0.154 0.000 1.120 64 R CA 0.670 56.761 56.100 -0.015 0.000 0.967 64 R CB -0.752 29.380 30.300 -0.279 0.000 0.862 64 R HN 0.243 nan 8.270 nan 0.000 0.436 65 I N 0.809 121.436 120.570 0.095 0.000 2.264 65 I HA -0.324 3.847 4.170 0.001 0.000 0.248 65 I C 1.665 177.927 176.117 0.242 0.000 1.111 65 I CA 1.460 62.884 61.300 0.206 0.000 1.382 65 I CB -0.205 37.883 38.000 0.147 0.000 1.060 65 I HN 0.141 nan 8.210 nan 0.000 0.418 66 K N 0.252 120.723 120.400 0.118 0.000 2.360 66 K HA -0.182 4.138 4.320 0.001 0.000 0.201 66 K C 1.790 178.438 176.600 0.080 0.000 1.046 66 K CA 1.014 57.356 56.287 0.092 0.000 0.945 66 K CB -0.046 32.486 32.500 0.054 0.000 0.750 66 K HN 0.534 nan 8.250 nan 0.000 0.464 67 Q N -0.658 119.190 119.800 0.079 0.000 2.431 67 Q HA 0.149 4.490 4.340 0.001 0.000 0.244 67 Q C 0.668 176.645 176.000 -0.038 0.000 0.880 67 Q CA 0.239 56.056 55.803 0.022 0.000 0.954 67 Q CB 0.990 29.734 28.738 0.009 0.000 1.105 67 Q HN 0.303 nan 8.270 nan 0.000 0.558 68 G N 2.662 111.421 108.800 -0.068 0.000 2.877 68 G HA2 -0.204 3.756 3.960 0.001 0.000 0.279 68 G HA3 -0.204 3.756 3.960 0.001 0.000 0.279 68 G C -2.660 171.611 174.900 -1.048 0.000 1.431 68 G CA -0.513 44.357 45.100 -0.383 0.000 0.883 68 G HN 0.066 nan 8.290 nan 0.000 0.547 69 P HA 0.244 nan 4.420 nan 0.000 0.274 69 P C -1.837 175.283 177.300 -0.298 0.000 1.260 69 P CA -0.749 61.885 63.100 -0.777 0.000 0.793 69 P CB 0.240 31.690 31.700 -0.417 0.000 1.048 70 P HA -0.110 nan 4.420 nan 0.000 0.216 70 P C 1.300 178.565 177.300 -0.059 0.000 1.150 70 P CA 1.948 65.004 63.100 -0.073 0.000 0.837 70 P CB -0.524 31.159 31.700 -0.029 0.000 0.786 71 A N -1.138 121.652 122.820 -0.051 0.000 2.178 71 A HA 0.400 4.721 4.320 0.001 0.000 0.211 71 A C 1.312 178.879 177.584 -0.030 0.000 1.157 71 A CA 0.375 52.395 52.037 -0.029 0.000 0.780 71 A CB -0.931 18.061 19.000 -0.013 0.000 0.828 71 A HN 0.239 nan 8.150 nan 0.000 0.476 72 A N 0.129 122.925 122.820 -0.040 0.000 2.346 72 A HA 0.486 4.807 4.320 0.001 0.000 0.252 72 A C -0.067 177.494 177.584 -0.039 0.000 1.089 72 A CA -0.128 51.892 52.037 -0.028 0.000 0.797 72 A CB 0.118 19.127 19.000 0.016 0.000 1.047 72 A HN 0.437 nan 8.150 nan 0.000 0.494 73 E N 0.570 120.742 120.200 -0.046 0.000 2.437 73 E HA 0.360 4.711 4.350 0.001 0.000 0.238 73 E C -1.463 175.106 176.600 -0.052 0.000 0.969 73 E CA -0.432 55.945 56.400 -0.038 0.000 0.759 73 E CB 1.630 31.313 29.700 -0.028 0.000 1.283 73 E HN 0.347 nan 8.360 nan 0.000 0.416 74 V N 3.568 123.455 119.914 -0.044 0.000 2.427 74 V HA 0.014 4.134 4.120 0.001 0.000 0.268 74 V C 0.927 177.019 176.094 -0.004 0.000 1.046 74 V CA 0.475 62.748 62.300 -0.045 0.000 0.970 74 V CB 0.774 32.595 31.823 -0.003 0.000 1.001 74 V HN 0.711 nan 8.190 nan 0.000 0.476 75 E N 3.353 123.558 120.200 0.008 0.000 2.389 75 E HA 0.161 4.512 4.350 0.001 0.000 0.199 75 E C 0.552 177.171 176.600 0.032 0.000 0.978 75 E CA 0.114 56.524 56.400 0.016 0.000 0.912 75 E CB 0.723 30.428 29.700 0.009 0.000 0.907 75 E HN 0.633 nan 8.360 nan 0.000 0.494 76 K N 0.467 120.911 120.400 0.074 0.000 2.569 76 K HA 0.332 4.653 4.320 0.001 0.000 0.259 76 K C -1.996 174.720 176.600 0.194 0.000 0.932 76 K CA -0.472 55.873 56.287 0.096 0.000 0.833 76 K CB 2.088 34.591 32.500 0.006 0.000 1.340 76 K HN -0.163 nan 8.250 nan 0.000 0.429 77 V N 3.103 123.125 119.914 0.180 0.000 2.483 77 V HA 0.385 4.506 4.120 0.001 0.000 0.297 77 V C -1.266 174.967 176.094 0.231 0.000 1.027 77 V CA -0.834 61.589 62.300 0.206 0.000 0.855 77 V CB 1.805 33.742 31.823 0.190 0.000 0.995 77 V HN 0.792 nan 8.190 nan 0.000 0.424 78 D N 4.378 124.904 120.400 0.210 0.000 2.256 78 D HA 0.614 5.255 4.640 0.001 0.000 0.240 78 D C -0.729 175.637 176.300 0.111 0.000 1.062 78 D CA 0.126 54.202 54.000 0.127 0.000 0.832 78 D CB 1.827 42.732 40.800 0.174 0.000 1.135 78 D HN 0.601 nan 8.370 nan 0.000 0.484 79 Y N -1.190 119.120 120.300 0.016 0.000 2.644 79 Y HA 0.749 5.300 4.550 0.001 0.000 0.338 79 Y C -0.797 175.107 175.900 0.006 0.000 1.119 79 Y CA -1.162 56.904 58.100 -0.058 0.000 1.060 79 Y CB 1.302 39.691 38.460 -0.118 0.000 1.294 79 Y HN 0.276 nan 8.280 nan 0.000 0.472 80 S N 0.155 115.925 115.700 0.116 0.000 2.567 80 S HA 0.723 5.194 4.470 0.001 0.000 0.270 80 S C -1.788 172.769 174.600 -0.072 0.000 1.152 80 S CA -0.911 57.350 58.200 0.101 0.000 0.835 80 S CB 1.324 64.594 63.200 0.117 0.000 1.115 80 S HN 0.596 nan 8.310 nan 0.000 0.459 81 F N 1.506 121.582 119.950 0.210 0.000 2.483 81 F HA 0.863 5.391 4.527 0.001 0.000 0.329 81 F C 1.021 176.902 175.800 0.136 0.000 1.064 81 F CA 0.064 58.171 58.000 0.178 0.000 0.986 81 F CB 2.350 41.446 39.000 0.160 0.000 1.218 81 F HN 1.037 nan 8.300 nan 0.000 0.484 82 S N -0.996 114.876 115.700 0.287 0.000 2.757 82 S HA 0.401 4.872 4.470 0.001 0.000 0.285 82 S C -1.391 173.327 174.600 0.196 0.000 1.196 82 S CA -1.358 56.962 58.200 0.199 0.000 0.856 82 S CB 1.169 64.444 63.200 0.125 0.000 1.212 82 S HN 0.615 nan 8.310 nan 0.000 0.516 83 E N 0.460 120.745 120.200 0.142 0.000 2.376 83 E HA 0.206 4.557 4.350 0.001 0.000 0.266 83 E C -0.893 175.802 176.600 0.159 0.000 1.009 83 E CA -0.620 55.867 56.400 0.146 0.000 0.902 83 E CB 0.113 29.871 29.700 0.096 0.000 0.972 83 E HN 0.566 nan 8.360 nan 0.000 0.439 84 Y N 2.908 123.253 120.300 0.075 0.000 2.610 84 Y HA -0.028 4.523 4.550 0.001 0.000 0.332 84 Y C 0.386 176.302 175.900 0.028 0.000 1.201 84 Y CA 0.621 58.758 58.100 0.063 0.000 1.465 84 Y CB 0.827 39.320 38.460 0.055 0.000 1.283 84 Y HN 0.592 nan 8.280 nan 0.000 0.563 85 K N 3.606 123.622 120.400 -0.640 0.000 2.412 85 K HA 0.229 4.550 4.320 0.001 0.000 0.202 85 K C 0.770 176.993 176.600 -0.629 0.000 1.102 85 K CA 0.430 56.434 56.287 -0.471 0.000 1.027 85 K CB 0.780 33.089 32.500 -0.318 0.000 0.931 85 K HN 1.003 nan 8.250 nan 0.000 0.557 86 G N 3.504 111.592 108.800 -1.187 0.000 2.273 86 G HA2 -0.296 3.665 3.960 0.001 0.000 0.280 86 G HA3 -0.296 3.665 3.960 0.001 0.000 0.280 86 G C 0.336 175.014 174.900 -0.370 0.000 1.047 86 G CA 0.913 45.633 45.100 -0.633 0.000 0.869 86 G HN 0.620 nan 8.290 nan 0.000 0.502 87 E N -1.222 118.665 120.200 -0.521 0.000 2.472 87 E HA 0.374 4.724 4.350 0.001 0.000 0.196 87 E C 0.369 176.632 176.600 -0.562 0.000 1.033 87 E CA -0.284 55.763 56.400 -0.588 0.000 0.886 87 E CB 0.334 29.577 29.700 -0.762 0.000 0.944 87 E HN 0.495 nan 8.360 nan 0.000 0.492 88 F N 0.521 120.449 119.950 -0.037 0.000 2.532 88 F HA 0.364 4.892 4.527 0.002 0.000 0.321 88 F C 0.618 176.431 175.800 0.021 0.000 1.089 88 F CA -1.099 56.904 58.000 0.006 0.000 0.926 88 F CB 2.232 41.238 39.000 0.010 0.000 1.168 88 F HN -0.202 nan 8.300 nan 0.000 0.459 89 E N -0.226 120.110 120.200 0.228 0.000 2.514 89 E HA 0.108 4.458 4.350 0.001 0.000 0.215 89 E C -0.575 176.102 176.600 0.128 0.000 0.946 89 E CA 0.182 56.666 56.400 0.140 0.000 1.038 89 E CB 0.599 30.354 29.700 0.092 0.000 1.069 89 E HN 0.407 nan 8.360 nan 0.000 0.503 90 D N -1.518 118.964 120.400 0.138 0.000 2.732 90 D HA 0.292 4.932 4.640 0.001 0.000 0.292 90 D C -1.431 174.914 176.300 0.076 0.000 1.135 90 D CA -0.824 53.235 54.000 0.098 0.000 1.071 90 D CB 1.241 42.081 40.800 0.067 0.000 1.457 90 D HN -0.128 nan 8.370 nan 0.000 0.547 91 F N 1.407 121.332 119.950 -0.042 0.000 2.460 91 F HA 0.355 4.884 4.527 0.003 0.000 0.341 91 F C -0.257 175.462 175.800 -0.135 0.000 1.130 91 F CA -0.402 57.536 58.000 -0.103 0.000 0.962 91 F CB 1.042 39.976 39.000 -0.110 0.000 1.171 91 F HN 0.013 nan 8.300 nan 0.000 0.436 92 E N 2.245 122.196 120.200 -0.415 0.000 2.299 92 E HA 0.516 4.867 4.350 0.001 0.000 0.260 92 E C -0.863 175.441 176.600 -0.494 0.000 0.944 92 E CA -0.725 55.439 56.400 -0.394 0.000 0.815 92 E CB 2.014 31.333 29.700 -0.636 0.000 1.252 92 E HN 0.526 nan 8.360 nan 0.000 0.418 93 T N -1.319 112.940 114.554 -0.492 0.000 2.881 93 T HA 0.682 5.033 4.350 0.001 0.000 0.290 93 T C -0.673 173.815 174.700 -0.354 0.000 1.000 93 T CA -0.651 61.260 62.100 -0.314 0.000 0.978 93 T CB 0.444 69.284 68.868 -0.047 0.000 0.997 93 T HN 0.367 nan 8.240 nan 0.000 0.443 94 Y N 0.000 120.321 120.300 0.035 0.000 2.660 94 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 94 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 94 Y CB 0.000 38.402 38.460 -0.096 0.000 1.050 94 Y HN 0.000 nan 8.280 nan 0.000 0.758