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 3lpy_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKRVLYVGGL AEEVDDKVLH AAFIPFGDIT DIQIPLDYET EKHRGFAFVE DATA SEQUENCE FELAEDAAAA IDNMNESELF GRTIRVNLA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.608 174.600 0.014 0.000 1.055 4 S CA 0.000 58.204 58.200 0.007 0.000 1.107 4 S CB 0.000 63.208 63.200 0.013 0.000 0.593 5 K N -0.101 120.312 120.400 0.023 0.000 2.934 5 K HA 0.432 4.708 4.320 -0.074 0.000 0.210 5 K C 0.671 177.298 176.600 0.046 0.000 1.122 5 K CA -0.175 56.128 56.287 0.028 0.000 1.033 5 K CB 0.515 33.024 32.500 0.015 0.000 0.779 5 K HN 0.429 nan 8.250 nan 0.000 0.459 6 R N -0.137 120.402 120.500 0.065 0.000 2.335 6 R HA 0.182 4.478 4.340 -0.074 0.000 0.210 6 R C -0.076 176.316 176.300 0.154 0.000 0.892 6 R CA 0.083 56.251 56.100 0.113 0.000 1.048 6 R CB 1.001 31.362 30.300 0.102 0.000 1.067 6 R HN -0.085 nan 8.270 nan 0.000 0.524 7 V N 2.229 122.207 119.914 0.105 0.000 2.427 7 V HA 0.276 4.351 4.120 -0.074 0.000 0.286 7 V C -0.552 175.634 176.094 0.153 0.000 1.034 7 V CA -0.739 61.628 62.300 0.111 0.000 0.893 7 V CB 1.670 33.523 31.823 0.051 0.000 0.982 7 V HN -0.014 nan 8.190 nan 0.000 0.452 8 L N 4.600 125.923 121.223 0.167 0.000 2.325 8 L HA 0.500 4.795 4.340 -0.074 0.000 0.278 8 L C -0.598 176.404 176.870 0.221 0.000 1.023 8 L CA -0.497 54.437 54.840 0.157 0.000 0.811 8 L CB 1.341 43.439 42.059 0.066 0.000 1.249 8 L HN 0.672 nan 8.230 nan 0.000 0.431 9 Y N 2.858 123.228 120.300 0.117 0.000 2.320 9 Y HA 0.670 5.184 4.550 -0.060 0.000 0.334 9 Y C -0.866 174.991 175.900 -0.071 0.000 1.055 9 Y CA -0.754 57.362 58.100 0.026 0.000 1.143 9 Y CB 1.282 39.785 38.460 0.071 0.000 1.193 9 Y HN 0.251 nan 8.280 nan 0.000 0.477 10 V N 6.853 126.231 119.914 -0.894 0.000 2.409 10 V HA 0.639 4.714 4.120 -0.074 0.000 0.290 10 V C 0.262 175.876 176.094 -0.801 0.000 1.017 10 V CA -0.390 61.535 62.300 -0.624 0.000 0.841 10 V CB 1.013 32.620 31.823 -0.360 0.000 1.003 10 V HN 1.045 nan 8.190 nan 0.000 0.426 11 G N 1.935 110.383 108.800 -0.586 0.000 2.537 11 G HA2 0.618 4.533 3.960 -0.074 0.000 0.323 11 G HA3 0.618 4.533 3.960 -0.074 0.000 0.323 11 G C 0.631 175.495 174.900 -0.059 0.000 1.207 11 G CA -0.273 44.669 45.100 -0.263 0.000 0.976 11 G HN 1.676 nan 8.290 nan 0.000 0.487 12 G N -1.192 107.615 108.800 0.012 0.000 2.142 12 G HA2 -0.191 3.724 3.960 -0.074 0.000 0.225 12 G HA3 -0.191 3.724 3.960 -0.074 0.000 0.225 12 G C 0.148 175.060 174.900 0.020 0.000 1.015 12 G CA 0.109 45.230 45.100 0.036 0.000 0.716 12 G HN 0.696 nan 8.290 nan 0.000 0.508 13 L N 0.639 121.853 121.223 -0.014 0.000 2.290 13 L HA 0.645 4.941 4.340 -0.074 0.000 0.284 13 L C 1.255 178.173 176.870 0.079 0.000 1.078 13 L CA -0.294 54.519 54.840 -0.045 0.000 0.815 13 L CB 1.167 43.084 42.059 -0.237 0.000 1.162 13 L HN 0.375 nan 8.230 nan 0.000 0.435 14 A N 2.529 125.381 122.820 0.053 0.000 2.448 14 A HA 0.013 4.288 4.320 -0.074 0.000 0.239 14 A C 1.293 178.957 177.584 0.132 0.000 1.080 14 A CA -0.067 52.036 52.037 0.111 0.000 0.779 14 A CB 0.224 19.340 19.000 0.192 0.000 1.026 14 A HN 0.947 nan 8.150 nan 0.000 0.499 15 E N -0.092 120.141 120.200 0.055 0.000 2.118 15 E HA -0.197 4.108 4.350 -0.074 0.000 0.195 15 E C 0.808 177.367 176.600 -0.069 0.000 0.992 15 E CA 1.556 57.873 56.400 -0.138 0.000 0.804 15 E CB 0.065 29.689 29.700 -0.128 0.000 0.741 15 E HN 0.670 nan 8.360 nan 0.000 0.458 16 E N 0.140 120.371 120.200 0.051 0.000 2.489 16 E HA 0.034 4.339 4.350 -0.074 0.000 0.193 16 E C -0.208 176.345 176.600 -0.079 0.000 1.057 16 E CA 0.009 56.456 56.400 0.078 0.000 0.866 16 E CB 0.525 30.380 29.700 0.259 0.000 0.916 16 E HN 0.069 nan 8.360 nan 0.000 0.500 17 V N 3.706 123.459 119.914 -0.268 0.000 2.521 17 V HA -0.007 4.068 4.120 -0.074 0.000 0.286 17 V C 0.402 176.405 176.094 -0.151 0.000 1.034 17 V CA 0.110 62.117 62.300 -0.487 0.000 1.045 17 V CB 0.770 32.303 31.823 -0.483 0.000 0.974 17 V HN 0.201 nan 8.190 nan 0.000 0.480 18 D N 2.989 123.312 120.400 -0.130 0.000 2.758 18 D HA 0.201 4.796 4.640 -0.074 0.000 0.262 18 D C 0.868 177.135 176.300 -0.056 0.000 1.113 18 D CA -0.241 53.728 54.000 -0.051 0.000 1.114 18 D CB 0.361 41.157 40.800 -0.005 0.000 1.363 18 D HN 0.457 nan 8.370 nan 0.000 0.617 19 D N 0.054 120.435 120.400 -0.032 0.000 2.144 19 D HA -0.209 4.386 4.640 -0.074 0.000 0.199 19 D C 1.206 177.525 176.300 0.031 0.000 0.984 19 D CA 1.000 54.991 54.000 -0.015 0.000 0.834 19 D CB -0.005 40.782 40.800 -0.021 0.000 0.955 19 D HN 0.368 nan 8.370 nan 0.000 0.465 20 K N 0.545 120.960 120.400 0.025 0.000 2.057 20 K HA -0.037 4.239 4.320 -0.074 0.000 0.206 20 K C 2.496 179.152 176.600 0.094 0.000 1.050 20 K CA 0.754 57.073 56.287 0.054 0.000 0.935 20 K CB -0.007 32.515 32.500 0.036 0.000 0.715 20 K HN 0.019 nan 8.250 nan 0.000 0.439 21 V N 2.132 122.080 119.914 0.056 0.000 2.295 21 V HA -0.241 3.834 4.120 -0.074 0.000 0.246 21 V C 2.278 178.421 176.094 0.082 0.000 1.049 21 V CA 1.613 63.945 62.300 0.053 0.000 1.024 21 V CB -0.425 31.349 31.823 -0.080 0.000 0.648 21 V HN 0.272 nan 8.190 nan 0.000 0.447 22 L N -0.654 120.613 121.223 0.073 0.000 2.046 22 L HA -0.225 4.070 4.340 -0.074 0.000 0.208 22 L C 2.659 179.689 176.870 0.267 0.000 1.077 22 L CA 1.979 56.925 54.840 0.177 0.000 0.747 22 L CB -0.880 41.210 42.059 0.052 0.000 0.896 22 L HN 0.486 nan 8.230 nan 0.000 0.432 23 H N 0.303 119.432 119.070 0.098 0.000 2.353 23 H HA -0.143 4.356 4.556 -0.094 0.000 0.300 23 H C 2.096 177.494 175.328 0.117 0.000 1.090 23 H CA 1.615 57.718 56.048 0.092 0.000 1.327 23 H CB 0.350 30.130 29.762 0.031 0.000 1.383 23 H HN 0.330 nan 8.280 nan 0.000 0.508 24 A N 0.841 123.773 122.820 0.187 0.000 1.933 24 A HA -0.028 4.248 4.320 -0.074 0.000 0.218 24 A C 2.634 180.235 177.584 0.029 0.000 1.175 24 A CA 1.536 53.639 52.037 0.110 0.000 0.628 24 A CB -0.809 18.259 19.000 0.114 0.000 0.814 24 A HN 0.541 nan 8.150 nan 0.000 0.444 25 A N -2.016 120.827 122.820 0.040 0.000 2.016 25 A HA 0.239 4.515 4.320 -0.074 0.000 0.217 25 A C 1.677 179.136 177.584 -0.208 0.000 1.162 25 A CA 1.103 53.080 52.037 -0.101 0.000 0.662 25 A CB -0.418 18.493 19.000 -0.149 0.000 0.812 25 A HN 0.470 nan 8.150 nan 0.000 0.450 26 F N -2.066 117.950 119.950 0.108 0.000 2.717 26 F HA 0.220 4.685 4.527 -0.104 0.000 0.297 26 F C 1.624 177.582 175.800 0.262 0.000 1.113 26 F CA -0.143 58.044 58.000 0.312 0.000 1.319 26 F CB 0.133 39.279 39.000 0.243 0.000 1.097 26 F HN 0.180 nan 8.300 nan 0.000 0.595 27 I N 2.033 122.632 120.570 0.049 0.000 2.423 27 I HA -0.117 4.009 4.170 -0.074 0.000 0.254 27 I C -0.988 175.136 176.117 0.012 0.000 1.151 27 I CA 1.236 62.499 61.300 -0.062 0.000 1.421 27 I CB -1.144 36.662 38.000 -0.324 0.000 1.079 27 I HN -0.110 nan 8.210 nan 0.000 0.431 28 P HA -0.138 nan 4.420 nan 0.000 0.221 28 P C 1.230 178.304 177.300 -0.376 0.000 1.145 28 P CA 1.479 64.383 63.100 -0.327 0.000 0.795 28 P CB -0.163 31.202 31.700 -0.559 0.000 0.775 29 F N -1.312 118.697 119.950 0.098 0.000 2.743 29 F HA 0.368 4.844 4.527 -0.084 0.000 0.297 29 F C 1.592 177.416 175.800 0.040 0.000 1.131 29 F CA 0.756 58.768 58.000 0.020 0.000 1.426 29 F CB -0.294 38.650 39.000 -0.093 0.000 1.116 29 F HN -0.096 nan 8.300 nan 0.000 0.583 30 G N -0.733 108.257 108.800 0.316 0.000 2.359 30 G HA2 -0.035 3.880 3.960 -0.074 0.000 0.314 30 G HA3 -0.035 3.880 3.960 -0.074 0.000 0.314 30 G C -1.782 173.342 174.900 0.373 0.000 1.364 30 G CA -1.320 43.953 45.100 0.289 0.000 0.978 30 G HN -0.193 nan 8.290 nan 0.000 0.615 31 D N 0.062 120.615 120.400 0.255 0.000 2.493 31 D HA 0.215 4.811 4.640 -0.074 0.000 0.240 31 D C 0.466 176.858 176.300 0.154 0.000 1.142 31 D CA 0.851 54.960 54.000 0.181 0.000 0.872 31 D CB 1.062 41.941 40.800 0.132 0.000 1.173 31 D HN 0.371 nan 8.370 nan 0.000 0.467 32 I N 1.680 122.258 120.570 0.012 0.000 2.336 32 I HA 0.018 4.143 4.170 -0.074 0.000 0.292 32 I C 1.613 177.700 176.117 -0.049 0.000 0.991 32 I CA -0.342 60.851 61.300 -0.179 0.000 1.227 32 I CB 1.696 39.535 38.000 -0.269 0.000 1.366 32 I HN 0.257 nan 8.210 nan 0.000 0.466 33 T N 2.976 117.488 114.554 -0.069 0.000 2.937 33 T HA 0.014 4.320 4.350 -0.074 0.000 0.260 33 T C 0.087 174.769 174.700 -0.031 0.000 1.051 33 T CA 0.873 62.960 62.100 -0.023 0.000 1.141 33 T CB -0.066 68.797 68.868 -0.009 0.000 0.879 33 T HN 0.639 nan 8.240 nan 0.000 0.459 34 D N -1.310 119.053 120.400 -0.061 0.000 2.694 34 D HA 0.411 5.007 4.640 -0.074 0.000 0.260 34 D C -1.965 174.294 176.300 -0.069 0.000 1.250 34 D CA -0.589 53.383 54.000 -0.045 0.000 0.763 34 D CB 1.121 41.903 40.800 -0.030 0.000 1.311 34 D HN 0.004 nan 8.370 nan 0.000 0.420 35 I N 1.743 122.286 120.570 -0.046 0.000 2.499 35 I HA 0.317 4.443 4.170 -0.074 0.000 0.288 35 I C -0.713 175.390 176.117 -0.024 0.000 1.048 35 I CA -0.580 60.686 61.300 -0.057 0.000 1.062 35 I CB 2.023 39.986 38.000 -0.061 0.000 1.238 35 I HN 0.175 nan 8.210 nan 0.000 0.426 36 Q N 6.684 126.493 119.800 0.016 0.000 2.333 36 Q HA 0.658 4.953 4.340 -0.074 0.000 0.267 36 Q C -1.003 174.990 176.000 -0.010 0.000 1.012 36 Q CA -0.552 55.282 55.803 0.051 0.000 0.824 36 Q CB 3.116 31.946 28.738 0.154 0.000 1.290 36 Q HN 0.543 nan 8.270 nan 0.000 0.449 37 I N 3.439 123.966 120.570 -0.072 0.000 2.537 37 I HA 0.305 4.430 4.170 -0.074 0.000 0.276 37 I C -2.331 173.685 176.117 -0.170 0.000 1.063 37 I CA -2.121 59.058 61.300 -0.202 0.000 1.144 37 I CB 1.197 39.081 38.000 -0.193 0.000 1.252 37 I HN 0.289 nan 8.210 nan 0.000 0.480 38 P HA 0.158 nan 4.420 nan 0.000 0.264 38 P C -0.700 176.529 177.300 -0.118 0.000 1.183 38 P CA 0.334 63.362 63.100 -0.121 0.000 0.763 38 P CB 0.604 32.247 31.700 -0.095 0.000 0.807 39 L N 1.900 123.118 121.223 -0.008 0.000 2.319 39 L HA 0.431 4.726 4.340 -0.074 0.000 0.267 39 L C 0.519 177.438 176.870 0.081 0.000 1.011 39 L CA -0.969 53.886 54.840 0.026 0.000 0.818 39 L CB 1.460 43.538 42.059 0.031 0.000 1.316 39 L HN 0.316 nan 8.230 nan 0.000 0.432 40 D N 0.415 120.861 120.400 0.078 0.000 2.312 40 D HA 0.004 4.599 4.640 -0.074 0.000 0.252 40 D C 0.358 176.740 176.300 0.136 0.000 1.150 40 D CA -0.156 53.919 54.000 0.124 0.000 0.870 40 D CB 1.356 42.188 40.800 0.054 0.000 1.153 40 D HN 0.488 nan 8.370 nan 0.000 0.457 41 Y N 3.538 123.847 120.300 0.015 0.000 2.200 41 Y HA -0.022 4.482 4.550 -0.076 0.000 0.290 41 Y C 1.832 177.735 175.900 0.006 0.000 1.137 41 Y CA 1.033 59.139 58.100 0.010 0.000 1.163 41 Y CB -0.636 37.833 38.460 0.014 0.000 0.988 41 Y HN 0.410 nan 8.280 nan 0.000 0.518 42 E N 0.651 120.277 120.200 -0.956 0.000 2.038 42 E HA -0.129 4.177 4.350 -0.074 0.000 0.195 42 E C 0.972 177.402 176.600 -0.283 0.000 1.000 42 E CA 1.807 57.791 56.400 -0.693 0.000 0.803 42 E CB -0.328 29.011 29.700 -0.602 0.000 0.750 42 E HN 0.661 nan 8.360 nan 0.000 0.448 43 T N -0.991 113.451 114.554 -0.187 0.000 2.824 43 T HA 0.089 4.394 4.350 -0.074 0.000 0.277 43 T C 1.042 175.700 174.700 -0.070 0.000 0.975 43 T CA -0.604 61.434 62.100 -0.105 0.000 0.966 43 T CB 1.263 70.084 68.868 -0.079 0.000 1.054 43 T HN 0.106 nan 8.240 nan 0.000 0.533 44 E N 0.152 120.317 120.200 -0.058 0.000 2.250 44 E HA 0.060 4.366 4.350 -0.074 0.000 0.192 44 E C 0.056 176.625 176.600 -0.051 0.000 0.986 44 E CA 0.232 56.605 56.400 -0.044 0.000 0.849 44 E CB -0.067 29.608 29.700 -0.041 0.000 0.797 44 E HN 0.457 nan 8.360 nan 0.000 0.482 45 K N 1.553 121.903 120.400 -0.083 0.000 2.120 45 K HA 0.166 4.441 4.320 -0.074 0.000 0.245 45 K C 0.166 176.693 176.600 -0.120 0.000 1.024 45 K CA -0.353 55.846 56.287 -0.148 0.000 0.906 45 K CB 0.196 32.557 32.500 -0.230 0.000 1.051 45 K HN 0.215 nan 8.250 nan 0.000 0.491 46 H N -1.244 117.781 119.070 -0.076 0.000 2.509 46 H HA 0.337 4.834 4.556 -0.098 0.000 0.360 46 H C -0.098 175.167 175.328 -0.105 0.000 1.398 46 H CA -0.563 55.408 56.048 -0.127 0.000 1.429 46 H CB 0.565 30.211 29.762 -0.193 0.000 1.611 46 H HN 0.428 nan 8.280 nan 0.000 0.606 47 R N -0.594 119.995 120.500 0.149 0.000 2.359 47 R HA 0.272 4.568 4.340 -0.074 0.000 0.231 47 R C 0.722 177.194 176.300 0.287 0.000 0.913 47 R CA 0.489 56.699 56.100 0.182 0.000 1.075 47 R CB 0.439 30.872 30.300 0.222 0.000 1.087 47 R HN 1.040 nan 8.270 nan 0.000 0.515 48 G N 0.369 109.390 108.800 0.369 0.000 2.159 48 G HA2 -0.253 3.662 3.960 -0.074 0.000 0.227 48 G HA3 -0.253 3.662 3.960 -0.074 0.000 0.227 48 G C -0.085 174.833 174.900 0.031 0.000 0.986 48 G CA 0.103 45.314 45.100 0.186 0.000 0.651 48 G HN 0.355 nan 8.290 nan 0.000 0.523 49 F N -1.531 118.254 119.950 -0.276 0.000 2.662 49 F HA 0.930 5.418 4.527 -0.065 0.000 0.312 49 F C -0.302 175.166 175.800 -0.553 0.000 1.113 49 F CA -0.951 56.774 58.000 -0.459 0.000 0.951 49 F CB 1.059 39.823 39.000 -0.394 0.000 1.344 49 F HN 0.995 nan 8.300 nan 0.000 0.462 50 A N 0.856 123.314 122.820 -0.604 0.000 2.581 50 A HA 0.833 5.108 4.320 -0.074 0.000 0.290 50 A C -2.426 174.730 177.584 -0.712 0.000 1.119 50 A CA -0.783 50.874 52.037 -0.634 0.000 0.670 50 A CB 1.169 19.891 19.000 -0.463 0.000 1.280 50 A HN 0.714 nan 8.150 nan 0.000 0.425 51 F N -0.032 119.846 119.950 -0.122 0.000 2.507 51 F HA 0.603 5.088 4.527 -0.069 0.000 0.325 51 F C -0.150 175.539 175.800 -0.186 0.000 1.116 51 F CA -0.697 57.247 58.000 -0.094 0.000 0.930 51 F CB 2.436 41.438 39.000 0.003 0.000 1.146 51 F HN 0.265 nan 8.300 nan 0.000 0.447 52 V N 2.529 122.390 119.914 -0.089 0.000 2.407 52 V HA 0.328 4.404 4.120 -0.074 0.000 0.291 52 V C -0.453 175.522 176.094 -0.197 0.000 1.018 52 V CA -0.869 61.265 62.300 -0.275 0.000 0.842 52 V CB 1.563 33.017 31.823 -0.616 0.000 0.996 52 V HN 0.765 nan 8.190 nan 0.000 0.426 53 E N 4.490 124.573 120.200 -0.194 0.000 2.134 53 E HA 0.511 4.816 4.350 -0.074 0.000 0.278 53 E C -1.424 175.056 176.600 -0.199 0.000 0.959 53 E CA -0.499 55.840 56.400 -0.101 0.000 0.783 53 E CB 0.925 30.601 29.700 -0.041 0.000 1.095 53 E HN 0.476 nan 8.360 nan 0.000 0.399 54 F N 2.435 122.393 119.950 0.012 0.000 2.399 54 F HA 0.171 4.655 4.527 -0.071 0.000 0.328 54 F C 1.691 177.509 175.800 0.030 0.000 1.084 54 F CA -0.373 57.646 58.000 0.031 0.000 1.053 54 F CB 1.407 40.432 39.000 0.041 0.000 1.209 54 F HN 0.635 nan 8.300 nan 0.000 0.502 55 E N 1.441 121.783 120.200 0.237 0.000 2.106 55 E HA -0.059 4.247 4.350 -0.074 0.000 0.192 55 E C -0.274 176.406 176.600 0.134 0.000 0.984 55 E CA 0.916 57.402 56.400 0.143 0.000 0.806 55 E CB 0.208 29.981 29.700 0.121 0.000 0.750 55 E HN 0.442 nan 8.360 nan 0.000 0.458 56 L N 0.053 121.373 121.223 0.162 0.000 2.341 56 L HA 0.361 4.656 4.340 -0.074 0.000 0.278 56 L C 0.909 177.819 176.870 0.067 0.000 1.005 56 L CA -0.427 54.469 54.840 0.094 0.000 0.818 56 L CB 1.808 43.907 42.059 0.068 0.000 1.259 56 L HN -0.020 nan 8.230 nan 0.000 0.418 57 A N 2.007 124.852 122.820 0.041 0.000 1.978 57 A HA -0.176 4.099 4.320 -0.074 0.000 0.220 57 A C 1.862 179.426 177.584 -0.034 0.000 1.170 57 A CA 1.631 53.676 52.037 0.015 0.000 0.636 57 A CB -0.278 18.731 19.000 0.014 0.000 0.810 57 A HN 0.892 nan 8.150 nan 0.000 0.448 58 E N 0.702 120.884 120.200 -0.029 0.000 2.110 58 E HA -0.148 4.158 4.350 -0.074 0.000 0.193 58 E C 1.383 177.922 176.600 -0.102 0.000 0.988 58 E CA 1.367 57.739 56.400 -0.047 0.000 0.804 58 E CB -0.261 29.427 29.700 -0.019 0.000 0.745 58 E HN 0.581 nan 8.360 nan 0.000 0.458 59 D N 0.335 120.653 120.400 -0.136 0.000 2.149 59 D HA -0.046 4.549 4.640 -0.074 0.000 0.201 59 D C 1.901 177.821 176.300 -0.633 0.000 0.972 59 D CA 1.364 55.194 54.000 -0.283 0.000 0.835 59 D CB -0.348 40.321 40.800 -0.217 0.000 0.966 59 D HN 0.211 nan 8.370 nan 0.000 0.476 60 A N 1.328 123.807 122.820 -0.568 0.000 1.908 60 A HA -0.101 4.174 4.320 -0.074 0.000 0.218 60 A C 2.340 179.731 177.584 -0.320 0.000 1.181 60 A CA 2.332 54.069 52.037 -0.499 0.000 0.627 60 A CB -0.764 18.194 19.000 -0.070 0.000 0.818 60 A HN 0.235 nan 8.150 nan 0.000 0.445 61 A N -0.101 122.594 122.820 -0.209 0.000 1.883 61 A HA 0.101 4.377 4.320 -0.074 0.000 0.217 61 A C 2.542 180.009 177.584 -0.195 0.000 1.186 61 A CA 2.375 54.324 52.037 -0.147 0.000 0.624 61 A CB -1.141 17.805 19.000 -0.090 0.000 0.822 61 A HN 1.145 nan 8.150 nan 0.000 0.444 62 A N -0.253 122.434 122.820 -0.222 0.000 1.902 62 A HA 0.135 4.411 4.320 -0.074 0.000 0.217 62 A C 2.512 179.772 177.584 -0.539 0.000 1.181 62 A CA 2.213 54.124 52.037 -0.210 0.000 0.623 62 A CB -1.039 17.939 19.000 -0.037 0.000 0.818 62 A HN 1.106 nan 8.150 nan 0.000 0.443 63 A N 0.033 122.339 122.820 -0.857 0.000 1.877 63 A HA -0.113 4.162 4.320 -0.074 0.000 0.216 63 A C 2.137 179.381 177.584 -0.566 0.000 1.186 63 A CA 1.580 52.841 52.037 -1.293 0.000 0.620 63 A CB -0.631 17.963 19.000 -0.676 0.000 0.822 63 A HN 0.506 nan 8.150 nan 0.000 0.443 64 I N -0.479 119.922 120.570 -0.281 0.000 2.127 64 I HA -0.279 3.846 4.170 -0.074 0.000 0.241 64 I C 2.317 178.366 176.117 -0.114 0.000 1.075 64 I CA 2.042 63.273 61.300 -0.114 0.000 1.334 64 I CB -0.509 37.454 38.000 -0.062 0.000 1.040 64 I HN 0.397 nan 8.210 nan 0.000 0.405 65 D N 0.697 121.016 120.400 -0.135 0.000 2.149 65 D HA -0.248 4.348 4.640 -0.074 0.000 0.198 65 D C 2.001 178.262 176.300 -0.065 0.000 0.990 65 D CA 1.375 55.327 54.000 -0.081 0.000 0.839 65 D CB -0.031 40.730 40.800 -0.067 0.000 0.948 65 D HN 0.220 nan 8.370 nan 0.000 0.460 66 N N -0.740 117.890 118.700 -0.116 0.000 2.305 66 N HA -0.060 4.636 4.740 -0.074 0.000 0.179 66 N C 1.531 177.029 175.510 -0.020 0.000 1.019 66 N CA 0.630 53.667 53.050 -0.023 0.000 0.869 66 N CB 0.041 38.604 38.487 0.127 0.000 1.000 66 N HN 0.155 nan 8.380 nan 0.000 0.431 67 M N 0.746 120.289 119.600 -0.094 0.000 2.388 67 M HA 0.031 4.466 4.480 -0.074 0.000 0.265 67 M C 0.473 176.780 176.300 0.012 0.000 1.088 67 M CA 0.144 55.415 55.300 -0.047 0.000 1.134 67 M CB -1.659 30.881 32.600 -0.099 0.000 1.384 67 M HN 0.039 nan 8.290 nan 0.000 0.447 68 N N 2.572 121.282 118.700 0.018 0.000 2.412 68 N HA -0.113 4.582 4.740 -0.074 0.000 0.254 68 N C 0.162 175.690 175.510 0.031 0.000 1.232 68 N CA 0.785 53.858 53.050 0.038 0.000 0.880 68 N CB 0.337 38.843 38.487 0.031 0.000 1.076 68 N HN 0.098 nan 8.380 nan 0.000 0.458 69 E N -0.778 119.445 120.200 0.040 0.000 2.722 69 E HA -0.214 4.091 4.350 -0.074 0.000 0.265 69 E C -0.534 176.084 176.600 0.029 0.000 1.081 69 E CA 0.980 57.400 56.400 0.034 0.000 0.781 69 E CB -2.251 27.466 29.700 0.028 0.000 1.372 69 E HN 0.682 nan 8.360 nan 0.000 0.423 70 S N -0.702 115.016 115.700 0.029 0.000 2.738 70 S HA 0.572 4.997 4.470 -0.074 0.000 0.284 70 S C 0.239 174.858 174.600 0.031 0.000 1.146 70 S CA -0.880 57.334 58.200 0.023 0.000 0.997 70 S CB 2.374 65.580 63.200 0.010 0.000 1.081 70 S HN -0.000 nan 8.310 nan 0.000 0.553 71 E N 0.017 120.236 120.200 0.032 0.000 2.204 71 E HA 0.642 4.947 4.350 -0.074 0.000 0.276 71 E C -1.288 175.350 176.600 0.064 0.000 0.974 71 E CA -0.603 55.825 56.400 0.048 0.000 0.815 71 E CB 1.718 31.444 29.700 0.043 0.000 1.119 71 E HN 0.529 nan 8.360 nan 0.000 0.393 72 L N 3.244 124.527 121.223 0.101 0.000 2.516 72 L HA 0.298 4.593 4.340 -0.074 0.000 0.267 72 L C -0.863 176.185 176.870 0.297 0.000 0.957 72 L CA -0.313 54.625 54.840 0.164 0.000 0.860 72 L CB 0.702 42.816 42.059 0.092 0.000 1.265 72 L HN 0.495 nan 8.230 nan 0.000 0.403 73 F N 4.580 124.541 119.950 0.018 0.000 3.093 73 F HA -0.103 4.455 4.527 0.052 0.000 0.287 73 F C 1.505 177.317 175.800 0.020 0.000 0.882 73 F CA 1.728 59.741 58.000 0.021 0.000 1.063 73 F CB -1.505 37.514 39.000 0.031 0.000 1.097 73 F HN 0.939 nan 8.300 nan 0.000 0.604 74 G N -0.493 108.389 108.800 0.138 0.000 2.162 74 G HA2 -0.330 3.586 3.960 -0.074 0.000 0.260 74 G HA3 -0.330 3.586 3.960 -0.074 0.000 0.260 74 G C 0.317 175.269 174.900 0.087 0.000 0.976 74 G CA 0.249 45.397 45.100 0.080 0.000 0.655 74 G HN 0.462 nan 8.290 nan 0.000 0.533 75 R N 0.103 120.669 120.500 0.110 0.000 2.711 75 R HA 0.625 4.921 4.340 -0.074 0.000 0.284 75 R C -0.388 175.954 176.300 0.070 0.000 0.968 75 R CA -0.622 55.530 56.100 0.086 0.000 0.924 75 R CB 0.675 31.032 30.300 0.094 0.000 1.162 75 R HN 0.100 nan 8.270 nan 0.000 0.465 76 T N 3.716 118.304 114.554 0.056 0.000 2.749 76 T HA 0.364 4.669 4.350 -0.074 0.000 0.295 76 T C 0.834 175.564 174.700 0.050 0.000 0.936 76 T CA -0.430 61.699 62.100 0.049 0.000 1.060 76 T CB 0.015 68.908 68.868 0.042 0.000 0.904 76 T HN 0.497 nan 8.240 nan 0.000 0.500 77 I N 0.906 121.505 120.570 0.049 0.000 2.676 77 I HA 0.696 4.821 4.170 -0.074 0.000 0.309 77 I C -0.086 176.065 176.117 0.056 0.000 0.990 77 I CA -1.205 60.124 61.300 0.048 0.000 1.168 77 I CB 1.341 39.374 38.000 0.054 0.000 1.343 77 I HN 0.296 nan 8.210 nan 0.000 0.482 78 R N 3.661 124.196 120.500 0.058 0.000 2.494 78 R HA 0.711 5.006 4.340 -0.074 0.000 0.305 78 R C -1.524 174.833 176.300 0.095 0.000 0.959 78 R CA -0.876 55.278 56.100 0.089 0.000 0.864 78 R CB 2.483 32.859 30.300 0.127 0.000 1.159 78 R HN 0.559 nan 8.270 nan 0.000 0.446 79 V N 4.276 124.256 119.914 0.110 0.000 2.483 79 V HA 0.437 4.513 4.120 -0.074 0.000 0.297 79 V C -0.540 175.629 176.094 0.126 0.000 1.027 79 V CA -0.904 61.467 62.300 0.119 0.000 0.855 79 V CB 1.604 33.515 31.823 0.146 0.000 0.995 79 V HN 0.809 nan 8.190 nan 0.000 0.424 80 N N 3.540 122.345 118.700 0.175 0.000 2.647 80 N HA 0.571 5.267 4.740 -0.074 0.000 0.266 80 N C -1.088 174.511 175.510 0.148 0.000 1.373 80 N CA -0.784 52.349 53.050 0.137 0.000 0.807 80 N CB 2.206 40.769 38.487 0.127 0.000 1.513 80 N HN 0.376 nan 8.380 nan 0.000 0.505 81 L N 1.313 122.594 121.223 0.097 0.000 2.410 81 L HA 0.315 4.610 4.340 -0.074 0.000 0.273 81 L C 1.195 178.141 176.870 0.126 0.000 1.152 81 L CA -0.245 54.652 54.840 0.095 0.000 0.855 81 L CB 0.359 42.449 42.059 0.051 0.000 1.129 81 L HN 0.640 nan 8.230 nan 0.000 0.463 82 A N 0.000 122.924 122.820 0.174 0.000 2.254 82 A HA 0.000 4.275 4.320 -0.074 0.000 0.244 82 A CA 0.000 52.165 52.037 0.213 0.000 0.836 82 A CB 0.000 19.184 19.000 0.308 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486