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 2x89_1_E DATA FIRST_RESID 6 DATA SEQUENCE MIQVYSRHPA ENGKSNFLNc YVSGFHPSDI EVDLLKNGER IEKVEHSDLS DATA SEQUENCE FSKDWSFYLL YYTEFTPTEK DEYAcRVNHV TLSQPKIVKW D 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.509 176.300 0.348 0.000 1.140 6 M CA 0.000 55.469 55.300 0.282 0.000 0.988 6 M CB 0.000 32.719 32.600 0.199 0.000 1.302 7 I N 1.583 122.322 120.570 0.282 0.000 2.389 7 I HA 0.445 4.616 4.170 0.001 0.000 0.288 7 I C -0.914 175.353 176.117 0.251 0.000 0.999 7 I CA -0.315 61.150 61.300 0.276 0.000 1.129 7 I CB 1.616 39.721 38.000 0.175 0.000 1.288 7 I HN 0.176 nan 8.210 nan 0.000 0.444 8 Q N 5.366 125.360 119.800 0.323 0.000 2.372 8 Q HA 0.680 5.020 4.340 0.001 0.000 0.273 8 Q C -1.404 174.777 176.000 0.302 0.000 1.078 8 Q CA -0.959 55.006 55.803 0.269 0.000 0.806 8 Q CB 3.576 32.442 28.738 0.214 0.000 1.332 8 Q HN 0.368 nan 8.270 nan 0.000 0.435 9 V N 2.875 122.924 119.914 0.226 0.000 2.409 9 V HA 0.606 4.727 4.120 0.001 0.000 0.291 9 V C -1.129 175.080 176.094 0.192 0.000 1.020 9 V CA -0.701 61.671 62.300 0.120 0.000 0.848 9 V CB 0.199 32.064 31.823 0.069 0.000 0.990 9 V HN 0.755 nan 8.190 nan 0.000 0.430 10 Y N 1.873 122.206 120.300 0.055 0.000 2.638 10 Y HA 0.821 5.371 4.550 0.001 0.000 0.335 10 Y C -0.191 175.751 175.900 0.069 0.000 1.155 10 Y CA -1.164 56.965 58.100 0.050 0.000 1.046 10 Y CB 1.317 39.791 38.460 0.023 0.000 1.303 10 Y HN 0.536 nan 8.280 nan 0.000 0.460 11 S N 1.058 116.909 115.700 0.252 0.000 2.617 11 S HA 0.400 4.870 4.470 0.001 0.000 0.283 11 S C 0.807 175.561 174.600 0.258 0.000 1.189 11 S CA -0.587 57.754 58.200 0.234 0.000 1.036 11 S CB 2.053 65.431 63.200 0.297 0.000 1.014 11 S HN 1.028 nan 8.310 nan 0.000 0.522 12 R N 0.741 121.345 120.500 0.174 0.000 2.091 12 R HA -0.078 4.262 4.340 0.001 0.000 0.238 12 R C 0.163 176.255 176.300 -0.347 0.000 1.136 12 R CA 1.342 57.417 56.100 -0.041 0.000 0.959 12 R CB -0.154 30.104 30.300 -0.070 0.000 0.856 12 R HN 0.795 nan 8.270 nan 0.000 0.437 13 H N -0.885 118.277 119.070 0.154 0.000 2.771 13 H HA 0.349 4.906 4.556 0.001 0.000 0.367 13 H C -2.385 172.996 175.328 0.089 0.000 1.172 13 H CA -2.704 53.403 56.048 0.098 0.000 1.186 13 H CB 1.291 31.095 29.762 0.070 0.000 1.790 13 H HN -0.004 nan 8.280 nan 0.000 0.556 14 P HA 0.029 nan 4.420 nan 0.000 0.265 14 P C -0.602 176.760 177.300 0.103 0.000 1.193 14 P CA 0.015 63.188 63.100 0.121 0.000 0.765 14 P CB 0.327 32.080 31.700 0.088 0.000 0.823 15 A N 3.023 125.895 122.820 0.086 0.000 2.454 15 A HA 0.182 4.503 4.320 0.001 0.000 0.260 15 A C 0.244 177.838 177.584 0.016 0.000 1.106 15 A CA 0.089 52.154 52.037 0.047 0.000 0.780 15 A CB -0.326 18.714 19.000 0.066 0.000 1.044 15 A HN 0.582 nan 8.150 nan 0.000 0.498 16 E N 2.891 123.078 120.200 -0.022 0.000 2.216 16 E HA 0.185 4.536 4.350 0.001 0.000 0.260 16 E C -0.854 175.712 176.600 -0.057 0.000 0.880 16 E CA -0.862 55.522 56.400 -0.028 0.000 0.765 16 E CB 0.632 30.315 29.700 -0.028 0.000 1.174 16 E HN 0.746 nan 8.360 nan 0.000 0.417 17 N N 2.400 121.078 118.700 -0.036 0.000 2.359 17 N HA 0.017 4.758 4.740 0.001 0.000 0.261 17 N C 0.870 176.350 175.510 -0.051 0.000 1.267 17 N CA 1.679 54.705 53.050 -0.040 0.000 0.864 17 N CB 1.004 39.484 38.487 -0.011 0.000 1.063 17 N HN 0.914 nan 8.380 nan 0.000 0.474 18 G N 1.221 109.980 108.800 -0.068 0.000 2.213 18 G HA2 -0.237 3.724 3.960 0.001 0.000 0.236 18 G HA3 -0.237 3.724 3.960 0.001 0.000 0.236 18 G C 0.009 174.858 174.900 -0.085 0.000 0.991 18 G CA -0.100 44.962 45.100 -0.063 0.000 0.629 18 G HN 0.498 nan 8.290 nan 0.000 0.517 19 K N 1.144 121.476 120.400 -0.114 0.000 2.206 19 K HA 0.552 4.873 4.320 0.001 0.000 0.264 19 K C 0.055 176.555 176.600 -0.167 0.000 0.967 19 K CA -0.388 55.832 56.287 -0.113 0.000 0.844 19 K CB 1.754 34.201 32.500 -0.089 0.000 1.099 19 K HN 0.125 nan 8.250 nan 0.000 0.441 20 S N 2.469 118.089 115.700 -0.134 0.000 2.552 20 S HA 0.026 4.497 4.470 0.001 0.000 0.289 20 S C 0.023 174.544 174.600 -0.131 0.000 1.304 20 S CA 0.253 58.359 58.200 -0.157 0.000 1.063 20 S CB -0.005 63.137 63.200 -0.096 0.000 0.848 20 S HN 0.618 nan 8.310 nan 0.000 0.499 21 N N 1.736 120.313 118.700 -0.205 0.000 3.344 21 N HA 0.507 5.248 4.740 0.001 0.000 0.296 21 N C -2.057 173.476 175.510 0.039 0.000 1.571 21 N CA -0.569 52.469 53.050 -0.019 0.000 0.844 21 N CB 0.766 39.163 38.487 -0.151 0.000 1.718 21 N HN 0.488 nan 8.380 nan 0.000 0.589 22 F N 0.793 120.916 119.950 0.287 0.000 2.547 22 F HA 0.497 5.025 4.527 0.001 0.000 0.316 22 F C -0.211 175.749 175.800 0.267 0.000 1.121 22 F CA -0.748 57.431 58.000 0.298 0.000 0.911 22 F CB 1.675 40.763 39.000 0.147 0.000 1.179 22 F HN 0.231 nan 8.300 nan 0.000 0.443 23 L N 5.044 126.357 121.223 0.151 0.000 2.312 23 L HA 0.493 4.834 4.340 0.001 0.000 0.281 23 L C -0.794 176.028 176.870 -0.080 0.000 1.070 23 L CA -0.111 54.559 54.840 -0.284 0.000 0.805 23 L CB 0.583 42.030 42.059 -1.021 0.000 1.174 23 L HN 0.510 nan 8.230 nan 0.000 0.434 24 N N 3.550 122.116 118.700 -0.225 0.000 2.258 24 N HA 0.341 5.081 4.740 0.001 0.000 0.299 24 N C -1.682 173.684 175.510 -0.240 0.000 1.047 24 N CA -0.460 52.431 53.050 -0.265 0.000 0.814 24 N CB 2.059 40.084 38.487 -0.769 0.000 1.413 24 N HN 0.551 nan 8.380 nan 0.000 0.478 25 c N 3.667 122.273 118.600 0.010 0.000 2.291 25 c HA 0.413 4.984 4.570 0.001 0.000 0.322 25 c C -0.563 173.703 174.090 0.293 0.000 1.205 25 c CA -0.725 55.675 56.329 0.117 0.000 1.495 25 c CB -1.383 41.186 42.510 0.099 0.000 2.127 25 c HN 0.751 nan 8.230 nan 0.000 0.452 26 Y N 5.659 126.077 120.300 0.198 0.000 2.320 26 Y HA 0.706 5.256 4.550 0.001 0.000 0.334 26 Y C -0.814 175.257 175.900 0.287 0.000 1.055 26 Y CA -0.410 57.873 58.100 0.306 0.000 1.143 26 Y CB 1.113 39.842 38.460 0.448 0.000 1.193 26 Y HN 0.463 nan 8.280 nan 0.000 0.477 27 V N 6.192 126.154 119.914 0.080 0.000 2.524 27 V HA 0.392 4.513 4.120 0.001 0.000 0.297 27 V C -0.835 175.240 176.094 -0.030 0.000 1.035 27 V CA -0.648 61.741 62.300 0.149 0.000 0.867 27 V CB 1.405 33.359 31.823 0.218 0.000 1.004 27 V HN 0.877 nan 8.190 nan 0.000 0.426 28 S N 2.282 117.999 115.700 0.027 0.000 2.607 28 S HA 0.904 5.374 4.470 0.001 0.000 0.303 28 S C 0.802 175.313 174.600 -0.148 0.000 1.086 28 S CA 0.081 58.191 58.200 -0.151 0.000 0.995 28 S CB 1.955 65.045 63.200 -0.183 0.000 1.084 28 S HN 2.173 nan 8.310 nan 0.000 0.507 29 G N -0.178 108.421 108.800 -0.336 0.000 2.213 29 G HA2 -0.165 3.796 3.960 0.001 0.000 0.236 29 G HA3 -0.165 3.796 3.960 0.001 0.000 0.236 29 G C -0.306 174.133 174.900 -0.769 0.000 0.991 29 G CA -0.066 44.721 45.100 -0.522 0.000 0.629 29 G HN 0.691 nan 8.290 nan 0.000 0.517 30 F N 0.810 120.672 119.950 -0.146 0.000 2.532 30 F HA 0.709 5.236 4.527 0.001 0.000 0.321 30 F C 0.606 176.112 175.800 -0.491 0.000 1.089 30 F CA -1.281 56.584 58.000 -0.224 0.000 0.926 30 F CB 1.175 40.129 39.000 -0.077 0.000 1.168 30 F HN 0.022 nan 8.300 nan 0.000 0.459 31 H N 2.619 121.330 119.070 -0.598 0.000 2.815 31 H HA 0.137 4.693 4.556 0.001 0.000 0.350 31 H C -1.718 173.508 175.328 -0.170 0.000 1.080 31 H CA -1.276 54.362 56.048 -0.683 0.000 1.433 31 H CB 0.251 29.683 29.762 -0.550 0.000 1.432 31 H HN 0.284 nan 8.280 nan 0.000 0.592 32 P HA -0.151 nan 4.420 nan 0.000 0.220 32 P C 1.136 178.469 177.300 0.054 0.000 1.148 32 P CA 1.530 64.692 63.100 0.104 0.000 0.803 32 P CB 0.217 31.991 31.700 0.124 0.000 0.782 33 S N -1.546 114.174 115.700 0.034 0.000 2.515 33 S HA -0.064 4.407 4.470 0.001 0.000 0.231 33 S C 1.350 175.913 174.600 -0.062 0.000 0.987 33 S CA 0.741 58.931 58.200 -0.017 0.000 0.936 33 S CB -0.896 62.294 63.200 -0.017 0.000 0.766 33 S HN 0.081 nan 8.310 nan 0.000 0.528 34 D N 1.663 122.038 120.400 -0.042 0.000 2.348 34 D HA 0.259 4.899 4.640 0.001 0.000 0.211 34 D C 0.760 176.988 176.300 -0.121 0.000 0.998 34 D CA 0.371 54.332 54.000 -0.066 0.000 0.873 34 D CB 0.144 40.972 40.800 0.047 0.000 0.925 34 D HN 0.684 nan 8.370 nan 0.000 0.524 35 I N -2.634 117.873 120.570 -0.105 0.000 2.969 35 I HA 0.600 4.770 4.170 0.001 0.000 0.307 35 I C -0.934 175.094 176.117 -0.149 0.000 1.149 35 I CA -1.125 60.076 61.300 -0.165 0.000 1.008 35 I CB 2.874 40.753 38.000 -0.201 0.000 1.232 35 I HN -0.413 nan 8.210 nan 0.000 0.435 36 E N 2.461 122.546 120.200 -0.191 0.000 2.272 36 E HA 0.719 5.070 4.350 0.001 0.000 0.269 36 E C -1.852 174.583 176.600 -0.275 0.000 0.877 36 E CA -0.747 55.537 56.400 -0.194 0.000 0.755 36 E CB 2.588 32.199 29.700 -0.148 0.000 1.192 36 E HN 0.571 nan 8.360 nan 0.000 0.422 37 V N 3.979 123.658 119.914 -0.392 0.000 2.588 37 V HA 0.416 4.537 4.120 0.001 0.000 0.304 37 V C -0.862 175.045 176.094 -0.311 0.000 1.042 37 V CA -0.903 61.097 62.300 -0.500 0.000 0.877 37 V CB 1.918 33.019 31.823 -1.203 0.000 0.996 37 V HN 0.683 nan 8.190 nan 0.000 0.425 38 D N 4.123 124.404 120.400 -0.198 0.000 2.252 38 D HA 0.612 5.253 4.640 0.001 0.000 0.245 38 D C -0.634 175.617 176.300 -0.083 0.000 1.009 38 D CA -0.320 53.614 54.000 -0.111 0.000 0.870 38 D CB 2.800 43.554 40.800 -0.078 0.000 1.251 38 D HN 0.276 nan 8.370 nan 0.000 0.460 39 L N 1.362 122.562 121.223 -0.037 0.000 2.325 39 L HA 0.531 4.872 4.340 0.001 0.000 0.278 39 L C -0.461 176.410 176.870 0.002 0.000 1.023 39 L CA -0.829 54.004 54.840 -0.011 0.000 0.811 39 L CB 1.072 43.134 42.059 0.005 0.000 1.249 39 L HN 0.102 nan 8.230 nan 0.000 0.431 40 L N 3.235 124.466 121.223 0.013 0.000 2.386 40 L HA 0.542 4.883 4.340 0.001 0.000 0.271 40 L C -0.476 176.370 176.870 -0.040 0.000 0.993 40 L CA -0.500 54.331 54.840 -0.015 0.000 0.819 40 L CB 2.159 44.198 42.059 -0.034 0.000 1.294 40 L HN 0.473 nan 8.230 nan 0.000 0.414 41 K N 2.400 122.729 120.400 -0.117 0.000 2.358 41 K HA 0.397 4.717 4.320 0.001 0.000 0.260 41 K C -0.205 176.234 176.600 -0.268 0.000 0.956 41 K CA -0.427 55.645 56.287 -0.359 0.000 0.834 41 K CB 0.664 33.026 32.500 -0.229 0.000 1.102 41 K HN 0.677 nan 8.250 nan 0.000 0.431 42 N N 3.273 121.787 118.700 -0.310 0.000 2.710 42 N HA -0.261 4.480 4.740 0.001 0.000 0.249 42 N C 0.476 175.924 175.510 -0.103 0.000 1.059 42 N CA 0.782 53.731 53.050 -0.168 0.000 0.720 42 N CB -0.963 37.441 38.487 -0.138 0.000 0.983 42 N HN 1.059 nan 8.380 nan 0.000 0.544 43 G N -1.743 107.000 108.800 -0.095 0.000 2.179 43 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 43 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 43 G C -0.338 174.530 174.900 -0.052 0.000 0.977 43 G CA 0.583 45.647 45.100 -0.061 0.000 0.641 43 G HN 0.461 nan 8.290 nan 0.000 0.533 44 E N -0.076 120.089 120.200 -0.059 0.000 2.212 44 E HA 0.431 4.782 4.350 0.001 0.000 0.268 44 E C 0.120 176.699 176.600 -0.035 0.000 0.902 44 E CA -1.062 55.312 56.400 -0.043 0.000 0.779 44 E CB 1.606 31.283 29.700 -0.038 0.000 1.172 44 E HN 0.344 nan 8.360 nan 0.000 0.409 45 R N 2.413 122.897 120.500 -0.026 0.000 2.449 45 R HA 0.151 4.492 4.340 0.001 0.000 0.296 45 R C 0.003 176.300 176.300 -0.005 0.000 1.047 45 R CA -0.051 56.038 56.100 -0.018 0.000 1.018 45 R CB 0.113 30.401 30.300 -0.021 0.000 0.962 45 R HN 0.464 nan 8.270 nan 0.000 0.428 46 I N 4.334 124.908 120.570 0.007 0.000 2.474 46 I HA -0.017 4.154 4.170 0.001 0.000 0.287 46 I C 1.082 177.211 176.117 0.020 0.000 1.048 46 I CA 0.288 61.603 61.300 0.025 0.000 1.383 46 I CB 1.466 39.494 38.000 0.048 0.000 1.412 46 I HN 0.717 nan 8.210 nan 0.000 0.531 47 E N 3.794 124.007 120.200 0.021 0.000 2.340 47 E HA -0.079 4.272 4.350 0.001 0.000 0.194 47 E C 1.443 178.057 176.600 0.023 0.000 0.996 47 E CA 0.040 56.451 56.400 0.019 0.000 0.869 47 E CB 0.258 29.966 29.700 0.015 0.000 0.835 47 E HN 0.415 nan 8.360 nan 0.000 0.493 48 K N 0.533 120.949 120.400 0.027 0.000 2.137 48 K HA -0.179 4.142 4.320 0.001 0.000 0.216 48 K C 0.765 177.374 176.600 0.015 0.000 1.052 48 K CA 0.834 57.136 56.287 0.025 0.000 0.939 48 K CB -1.342 31.177 32.500 0.031 0.000 0.724 48 K HN 0.062 nan 8.250 nan 0.000 0.465 49 V N 3.636 123.563 119.914 0.022 0.000 2.557 49 V HA -0.082 4.039 4.120 0.001 0.000 0.301 49 V C 0.875 176.942 176.094 -0.046 0.000 1.026 49 V CA 0.204 62.509 62.300 0.009 0.000 1.137 49 V CB 0.213 32.073 31.823 0.063 0.000 0.917 49 V HN 0.172 nan 8.190 nan 0.000 0.484 50 E N 4.855 124.892 120.200 -0.270 0.000 2.283 50 E HA 0.443 4.794 4.350 0.001 0.000 0.271 50 E C -0.362 175.856 176.600 -0.637 0.000 1.031 50 E CA -0.403 55.663 56.400 -0.557 0.000 0.868 50 E CB 1.585 30.702 29.700 -0.972 0.000 1.094 50 E HN 0.915 nan 8.360 nan 0.000 0.401 51 H N -2.030 116.756 119.070 -0.473 0.000 2.928 51 H HA 0.617 5.173 4.556 0.001 0.000 0.371 51 H C -1.026 174.212 175.328 -0.150 0.000 1.186 51 H CA -1.028 54.763 56.048 -0.428 0.000 1.134 51 H CB 1.655 31.059 29.762 -0.597 0.000 1.824 51 H HN 0.430 nan 8.280 nan 0.000 0.554 52 S N 1.235 116.923 115.700 -0.021 0.000 2.536 52 S HA 0.224 4.695 4.470 0.001 0.000 0.271 52 S C -1.432 173.181 174.600 0.022 0.000 1.134 52 S CA -0.948 57.273 58.200 0.035 0.000 0.897 52 S CB 2.552 65.824 63.200 0.120 0.000 1.094 52 S HN 0.688 nan 8.310 nan 0.000 0.473 53 D N 2.101 122.530 120.400 0.048 0.000 2.329 53 D HA 0.374 5.014 4.640 0.001 0.000 0.232 53 D C 0.224 176.572 176.300 0.080 0.000 1.088 53 D CA -0.594 53.452 54.000 0.076 0.000 0.835 53 D CB 1.034 41.896 40.800 0.103 0.000 1.078 53 D HN 0.636 nan 8.370 nan 0.000 0.495 54 L N 2.187 123.471 121.223 0.101 0.000 2.741 54 L HA 0.201 4.541 4.340 0.001 0.000 0.237 54 L C 0.664 177.615 176.870 0.135 0.000 1.178 54 L CA -0.287 54.606 54.840 0.089 0.000 0.973 54 L CB 0.144 42.239 42.059 0.060 0.000 1.255 54 L HN 0.119 nan 8.230 nan 0.000 0.498 55 S N 0.476 116.268 115.700 0.153 0.000 2.580 55 S HA 0.239 4.709 4.470 0.001 0.000 0.274 55 S C -0.488 174.176 174.600 0.107 0.000 1.329 55 S CA -0.314 57.954 58.200 0.113 0.000 1.036 55 S CB 1.033 64.218 63.200 -0.026 0.000 0.919 55 S HN 0.153 nan 8.310 nan 0.000 0.515 56 F N 2.692 122.573 119.950 -0.115 0.000 2.303 56 F HA 0.489 5.017 4.527 0.001 0.000 0.368 56 F C 0.602 176.260 175.800 -0.236 0.000 1.105 56 F CA -1.475 56.447 58.000 -0.129 0.000 1.153 56 F CB -0.565 38.384 39.000 -0.086 0.000 1.362 56 F HN 0.642 nan 8.300 nan 0.000 0.511 57 S N 4.818 120.249 115.700 -0.449 0.000 2.519 57 S HA 0.491 4.962 4.470 0.001 0.000 0.320 57 S C 0.887 175.120 174.600 -0.611 0.000 1.179 57 S CA 0.509 58.428 58.200 -0.468 0.000 1.173 57 S CB -0.554 nan 63.200 nan 0.000 1.224 57 S HN 1.438 nan 8.310 nan 0.000 0.542 58 K N -0.603 119.415 120.400 -0.636 0.000 2.266 58 K HA 0.290 4.611 4.320 0.001 0.000 0.136 58 K C 0.201 176.457 176.600 -0.573 0.000 1.347 58 K CA 1.475 57.447 56.287 -0.525 0.000 0.486 58 K CB -2.161 nan 32.500 nan 0.000 3.097 58 K HN 1.601 nan 8.250 nan 0.000 0.659 59 D N -2.780 117.297 120.400 -0.539 0.000 2.516 59 D HA 0.412 5.053 4.640 0.001 0.000 0.241 59 D C 1.628 177.830 176.300 -0.164 0.000 1.246 59 D CA 1.418 55.288 54.000 -0.216 0.000 0.808 59 D CB -1.068 nan 40.800 nan 0.000 1.147 59 D HN 2.227 nan 8.370 nan 0.000 0.527 60 W N 0.157 121.282 121.300 -0.292 0.000 5.121 60 W HA -0.056 4.605 4.660 0.001 0.000 0.372 60 W C 0.391 176.722 176.519 -0.314 0.000 1.394 60 W CA 0.078 57.262 57.345 -0.269 0.000 0.885 60 W CB -2.631 26.802 29.460 -0.045 0.000 2.520 60 W HN 0.732 nan 8.180 nan 0.000 1.455 61 S N 1.159 116.592 115.700 -0.446 0.000 2.505 61 S HA 0.671 5.141 4.470 0.001 0.000 0.280 61 S C -0.471 173.879 174.600 -0.417 0.000 1.197 61 S CA -0.364 57.750 58.200 -0.143 0.000 1.138 61 S CB -0.354 62.974 63.200 0.214 0.000 1.010 61 S HN 0.429 nan 8.310 nan 0.000 0.480 62 F N 2.973 122.698 119.950 -0.376 0.000 2.404 62 F HA 0.542 5.070 4.527 0.001 0.000 0.354 62 F C -0.371 175.005 175.800 -0.706 0.000 1.122 62 F CA -0.735 57.029 58.000 -0.392 0.000 1.080 62 F CB 0.857 39.633 39.000 -0.372 0.000 1.131 62 F HN 0.397 nan 8.300 nan 0.000 0.471 63 Y N 3.853 124.212 120.300 0.098 0.000 2.287 63 Y HA 0.490 5.041 4.550 0.001 0.000 0.321 63 Y C -1.060 174.817 175.900 -0.037 0.000 1.173 63 Y CA -0.873 57.183 58.100 -0.073 0.000 1.124 63 Y CB 1.276 39.682 38.460 -0.090 0.000 1.201 63 Y HN 0.345 nan 8.280 nan 0.000 0.421 64 L N 4.635 125.898 121.223 0.066 0.000 2.346 64 L HA 0.667 5.008 4.340 0.001 0.000 0.276 64 L C -1.169 175.747 176.870 0.077 0.000 1.006 64 L CA -1.024 53.867 54.840 0.085 0.000 0.817 64 L CB 2.058 44.248 42.059 0.219 0.000 1.272 64 L HN 0.426 nan 8.230 nan 0.000 0.421 65 L N 3.382 124.614 121.223 0.016 0.000 2.349 65 L HA 0.516 4.857 4.340 0.001 0.000 0.278 65 L C -1.288 175.594 176.870 0.019 0.000 0.996 65 L CA -0.023 54.907 54.840 0.149 0.000 0.825 65 L CB 1.207 43.376 42.059 0.184 0.000 1.243 65 L HN 0.280 nan 8.230 nan 0.000 0.412 66 Y N 5.281 125.708 120.300 0.212 0.000 2.352 66 Y HA 0.626 5.176 4.550 0.001 0.000 0.339 66 Y C -0.702 175.298 175.900 0.167 0.000 0.992 66 Y CA -0.602 57.578 58.100 0.133 0.000 1.100 66 Y CB 1.394 39.890 38.460 0.059 0.000 1.192 66 Y HN 0.570 nan 8.280 nan 0.000 0.458 67 Y N -0.586 119.805 120.300 0.151 0.000 2.571 67 Y HA 0.804 5.355 4.550 0.001 0.000 0.341 67 Y C -0.984 175.024 175.900 0.180 0.000 1.076 67 Y CA -1.194 56.980 58.100 0.123 0.000 1.029 67 Y CB 2.004 40.521 38.460 0.096 0.000 1.308 67 Y HN 0.528 nan 8.280 nan 0.000 0.461 68 T N 1.118 115.875 114.554 0.338 0.000 2.932 68 T HA 0.232 4.583 4.350 0.001 0.000 0.318 68 T C -1.676 173.097 174.700 0.121 0.000 1.265 68 T CA -0.675 61.558 62.100 0.222 0.000 1.036 68 T CB 1.698 70.595 68.868 0.049 0.000 1.209 68 T HN 0.899 nan 8.240 nan 0.000 0.484 69 E N 2.716 122.795 120.200 -0.202 0.000 2.360 69 E HA 0.492 4.843 4.350 0.001 0.000 0.269 69 E C -0.919 175.604 176.600 -0.129 0.000 1.022 69 E CA -0.270 55.676 56.400 -0.757 0.000 0.887 69 E CB 0.364 29.550 29.700 -0.857 0.000 0.990 69 E HN 0.451 nan 8.360 nan 0.000 0.426 70 F N 0.020 119.747 119.950 -0.371 0.000 2.711 70 F HA 0.453 4.980 4.527 0.001 0.000 0.313 70 F C -1.460 174.237 175.800 -0.170 0.000 1.141 70 F CA -1.271 56.604 58.000 -0.209 0.000 0.941 70 F CB 1.165 40.025 39.000 -0.233 0.000 1.349 70 F HN 0.072 nan 8.300 nan 0.000 0.464 71 T N 3.867 118.211 114.554 -0.351 0.000 2.842 71 T HA 0.464 4.815 4.350 0.001 0.000 0.308 71 T C -2.795 171.655 174.700 -0.416 0.000 1.041 71 T CA -1.101 60.739 62.100 -0.433 0.000 0.964 71 T CB 1.082 69.845 68.868 -0.175 0.000 0.972 71 T HN 0.486 nan 8.240 nan 0.000 0.460 72 P HA 0.261 nan 4.420 nan 0.000 0.271 72 P C -0.206 177.060 177.300 -0.056 0.000 1.218 72 P CA -0.194 62.752 63.100 -0.256 0.000 0.780 72 P CB 0.798 32.321 31.700 -0.295 0.000 0.901 73 T N -2.555 112.047 114.554 0.080 0.000 2.888 73 T HA 0.242 4.593 4.350 0.001 0.000 0.288 73 T C 1.031 175.779 174.700 0.079 0.000 1.063 73 T CA -0.692 61.443 62.100 0.059 0.000 1.010 73 T CB 1.686 70.595 68.868 0.068 0.000 1.214 73 T HN 0.402 nan 8.240 nan 0.000 0.533 74 E N 0.110 120.343 120.200 0.054 0.000 2.085 74 E HA -0.137 4.213 4.350 0.001 0.000 0.194 74 E C 1.422 178.062 176.600 0.065 0.000 0.994 74 E CA 1.175 57.607 56.400 0.053 0.000 0.801 74 E CB 0.072 29.793 29.700 0.034 0.000 0.743 74 E HN 0.519 nan 8.360 nan 0.000 0.453 75 K N 0.064 120.500 120.400 0.060 0.000 2.360 75 K HA 0.070 4.391 4.320 0.001 0.000 0.196 75 K C -0.186 176.436 176.600 0.038 0.000 1.049 75 K CA -0.175 56.139 56.287 0.045 0.000 1.049 75 K CB 0.631 33.145 32.500 0.025 0.000 0.881 75 K HN 0.024 nan 8.250 nan 0.000 0.542 76 D N 2.783 123.219 120.400 0.061 0.000 2.425 76 D HA 0.025 4.665 4.640 0.001 0.000 0.247 76 D C 0.040 176.314 176.300 -0.043 0.000 1.147 76 D CA 0.781 54.770 54.000 -0.019 0.000 0.879 76 D CB 0.978 41.806 40.800 0.046 0.000 1.179 76 D HN -0.024 nan 8.370 nan 0.000 0.456 77 E N 1.781 121.858 120.200 -0.204 0.000 2.202 77 E HA 0.368 4.719 4.350 0.001 0.000 0.272 77 E C -0.657 175.727 176.600 -0.360 0.000 0.951 77 E CA -0.585 55.745 56.400 -0.116 0.000 0.813 77 E CB 1.433 31.091 29.700 -0.071 0.000 1.151 77 E HN 0.346 nan 8.360 nan 0.000 0.398 78 Y N -0.450 119.858 120.300 0.013 0.000 2.576 78 Y HA 0.683 5.233 4.550 0.001 0.000 0.346 78 Y C 0.039 175.919 175.900 -0.035 0.000 1.018 78 Y CA -0.824 57.253 58.100 -0.038 0.000 1.050 78 Y CB 2.355 40.749 38.460 -0.109 0.000 1.280 78 Y HN 0.600 nan 8.280 nan 0.000 0.474 79 A N 0.382 123.269 122.820 0.111 0.000 2.601 79 A HA 0.671 4.992 4.320 0.001 0.000 0.291 79 A C -1.963 175.634 177.584 0.022 0.000 1.075 79 A CA -0.744 51.321 52.037 0.047 0.000 0.671 79 A CB 1.128 20.136 19.000 0.013 0.000 1.277 79 A HN 0.844 nan 8.150 nan 0.000 0.417 80 c N 0.641 119.245 118.600 0.007 0.000 2.455 80 c HA 0.869 5.440 4.570 0.001 0.000 0.320 80 c C -0.079 173.989 174.090 -0.037 0.000 1.226 80 c CA -0.461 55.857 56.329 -0.019 0.000 1.569 80 c CB 0.839 43.347 42.510 -0.004 0.000 2.200 80 c HN 0.938 nan 8.230 nan 0.000 0.491 81 R N 4.442 124.900 120.500 -0.070 0.000 2.393 81 R HA 0.710 5.051 4.340 0.001 0.000 0.315 81 R C -1.715 174.508 176.300 -0.127 0.000 0.952 81 R CA -0.334 55.718 56.100 -0.080 0.000 0.842 81 R CB 1.274 31.531 30.300 -0.072 0.000 1.163 81 R HN 0.642 nan 8.270 nan 0.000 0.450 82 V N 5.261 125.101 119.914 -0.123 0.000 2.347 82 V HA 0.311 4.432 4.120 0.001 0.000 0.280 82 V C -0.299 175.700 176.094 -0.158 0.000 1.021 82 V CA -0.926 61.270 62.300 -0.173 0.000 0.847 82 V CB 1.340 33.062 31.823 -0.170 0.000 0.990 82 V HN 0.767 nan 8.190 nan 0.000 0.444 83 N N 2.062 120.663 118.700 -0.165 0.000 2.473 83 N HA 0.251 4.992 4.740 0.001 0.000 0.291 83 N C -0.412 175.011 175.510 -0.145 0.000 1.083 83 N CA -0.506 52.465 53.050 -0.131 0.000 0.951 83 N CB 1.508 39.924 38.487 -0.118 0.000 1.164 83 N HN 0.822 nan 8.380 nan 0.000 0.480 84 H N 0.814 119.767 119.070 -0.196 0.000 2.803 84 H HA 0.190 4.746 4.556 0.001 0.000 0.330 84 H C -0.676 174.573 175.328 -0.132 0.000 1.057 84 H CA -0.057 55.875 56.048 -0.193 0.000 1.458 84 H CB 0.456 30.120 29.762 -0.163 0.000 1.470 84 H HN 0.069 nan 8.280 nan 0.000 0.560 85 V N 6.160 125.690 119.914 -0.639 0.000 2.432 85 V HA 0.187 4.308 4.120 0.001 0.000 0.275 85 V C 0.220 175.879 176.094 -0.724 0.000 1.043 85 V CA -0.417 61.563 62.300 -0.535 0.000 0.925 85 V CB 1.336 32.979 31.823 -0.300 0.000 0.985 85 V HN 0.952 nan 8.190 nan 0.000 0.466 86 T N 6.781 121.080 114.554 -0.426 0.000 2.767 86 T HA 0.569 4.920 4.350 0.001 0.000 0.284 86 T C -0.210 174.408 174.700 -0.137 0.000 0.973 86 T CA -0.373 61.594 62.100 -0.220 0.000 0.996 86 T CB 0.824 69.643 68.868 -0.082 0.000 0.927 86 T HN 0.338 nan 8.240 nan 0.000 0.456 87 L N 3.663 124.824 121.223 -0.103 0.000 2.292 87 L HA 0.600 4.940 4.340 0.001 0.000 0.284 87 L C 0.629 177.470 176.870 -0.048 0.000 1.065 87 L CA -0.433 54.363 54.840 -0.073 0.000 0.806 87 L CB 0.947 42.965 42.059 -0.068 0.000 1.175 87 L HN 0.793 nan 8.230 nan 0.000 0.431 88 S N 1.173 116.849 115.700 -0.040 0.000 2.651 88 S HA 0.461 4.932 4.470 0.001 0.000 0.279 88 S C -0.770 173.815 174.600 -0.024 0.000 1.148 88 S CA -0.924 57.259 58.200 -0.028 0.000 0.837 88 S CB 1.837 65.022 63.200 -0.025 0.000 1.138 88 S HN 0.642 nan 8.310 nan 0.000 0.478 89 Q N 0.273 120.062 119.800 -0.018 0.000 2.453 89 Q HA -0.095 4.246 4.340 0.001 0.000 0.330 89 Q C -2.161 173.832 176.000 -0.013 0.000 1.417 89 Q CA 0.622 56.416 55.803 -0.014 0.000 0.902 89 Q CB -1.714 27.016 28.738 -0.013 0.000 1.154 89 Q HN 0.721 nan 8.270 nan 0.000 0.395 90 P HA 0.111 nan 4.420 nan 0.000 0.271 90 P C -0.492 176.805 177.300 -0.005 0.000 1.216 90 P CA 0.352 63.446 63.100 -0.010 0.000 0.776 90 P CB 0.877 32.571 31.700 -0.010 0.000 0.881 91 K N 2.643 123.041 120.400 -0.002 0.000 2.427 91 K HA 0.601 4.922 4.320 0.001 0.000 0.252 91 K C -0.540 176.064 176.600 0.007 0.000 0.931 91 K CA -0.727 55.561 56.287 0.002 0.000 0.793 91 K CB 2.177 34.679 32.500 0.002 0.000 1.211 91 K HN 0.413 nan 8.250 nan 0.000 0.426 92 I N 2.321 122.898 120.570 0.011 0.000 2.465 92 I HA 0.360 4.530 4.170 0.001 0.000 0.291 92 I C -0.891 175.240 176.117 0.024 0.000 1.014 92 I CA -1.189 60.121 61.300 0.017 0.000 1.093 92 I CB 2.203 40.213 38.000 0.017 0.000 1.267 92 I HN 0.180 nan 8.210 nan 0.000 0.431 93 V N 6.004 125.939 119.914 0.034 0.000 2.443 93 V HA 0.346 4.467 4.120 0.001 0.000 0.293 93 V C -0.139 175.997 176.094 0.070 0.000 1.021 93 V CA -0.973 61.355 62.300 0.047 0.000 0.848 93 V CB 1.644 33.495 31.823 0.046 0.000 0.998 93 V HN 0.634 nan 8.190 nan 0.000 0.424 94 K N 2.740 123.184 120.400 0.074 0.000 2.202 94 K HA 0.251 4.572 4.320 0.001 0.000 0.264 94 K C -0.662 176.041 176.600 0.172 0.000 1.010 94 K CA -0.460 55.890 56.287 0.105 0.000 0.940 94 K CB 1.166 33.705 32.500 0.064 0.000 0.983 94 K HN 0.664 nan 8.250 nan 0.000 0.475 95 W N 3.927 125.229 121.300 0.003 0.000 2.358 95 W HA 0.125 4.786 4.660 0.001 0.000 0.307 95 W C -0.493 176.028 176.519 0.003 0.000 1.203 95 W CA -0.247 57.100 57.345 0.004 0.000 1.279 95 W CB 0.155 29.618 29.460 0.005 0.000 1.264 95 W HN 0.528 nan 8.180 nan 0.000 0.474 96 D N 0.000 120.290 120.400 -0.184 0.000 6.856 96 D HA 0.000 4.641 4.640 0.001 0.000 0.175 96 D CA 0.000 53.787 54.000 -0.354 0.000 0.868 96 D CB 0.000 40.714 40.800 -0.144 0.000 0.688 96 D HN 0.000 nan 8.370 nan 0.000 0.683