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 2yx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVAIPAEDD RGIKSNVSKH FGRSRYFVFV DIEGEDVKNV EVVEVPFXXX DATA SEQUENCE XXGDLPNFIK DHGAKIVLTY GIGRRAIEYF NSLGISVVTG VYGRISDVIK DATA SEQUENCE AFIGGKLKID YDWKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 R N 1.151 121.692 120.500 0.068 0.000 2.387 2 R HA 0.806 5.171 4.340 0.042 0.000 0.314 2 R C -1.822 174.518 176.300 0.067 0.000 0.958 2 R CA -0.493 55.657 56.100 0.083 0.000 0.846 2 R CB 1.513 31.873 30.300 0.101 0.000 1.147 2 R HN 0.597 nan 8.270 nan 0.000 0.447 3 V N 3.483 123.413 119.914 0.028 0.000 2.495 3 V HA 0.638 4.783 4.120 0.042 0.000 0.298 3 V C -0.183 175.868 176.094 -0.072 0.000 1.031 3 V CA -0.859 61.388 62.300 -0.088 0.000 0.871 3 V CB 1.543 33.204 31.823 -0.269 0.000 0.988 3 V HN 0.944 nan 8.190 nan 0.000 0.432 4 A N 5.650 128.401 122.820 -0.115 0.000 2.317 4 A HA 0.946 5.292 4.320 0.042 0.000 0.327 4 A C -0.904 176.585 177.584 -0.158 0.000 1.178 4 A CA -0.407 51.490 52.037 -0.232 0.000 0.817 4 A CB 0.608 19.540 19.000 -0.115 0.000 1.189 4 A HN 0.730 nan 8.150 nan 0.000 0.489 5 I N 3.518 123.990 120.570 -0.164 0.000 2.571 5 I HA 0.368 4.563 4.170 0.042 0.000 0.289 5 I C -2.493 173.418 176.117 -0.343 0.000 1.115 5 I CA -1.747 59.447 61.300 -0.176 0.000 1.045 5 I CB 2.769 40.650 38.000 -0.198 0.000 1.238 5 I HN 0.414 nan 8.210 nan 0.000 0.424 6 P HA 0.317 nan 4.420 nan 0.000 0.276 6 P C -0.948 176.056 177.300 -0.493 0.000 1.235 6 P CA -0.175 62.325 63.100 -1.000 0.000 0.772 6 P CB 1.328 32.644 31.700 -0.640 0.000 0.871 7 A N 2.648 125.219 122.820 -0.415 0.000 2.325 7 A HA 0.296 4.642 4.320 0.042 0.000 0.333 7 A C 1.194 178.721 177.584 -0.096 0.000 1.155 7 A CA -0.621 51.305 52.037 -0.185 0.000 0.814 7 A CB 0.753 19.686 19.000 -0.112 0.000 1.206 7 A HN 0.618 nan 8.150 nan 0.000 0.482 8 E N 0.303 120.459 120.200 -0.072 0.000 2.216 8 E HA -0.055 4.320 4.350 0.042 0.000 0.192 8 E C -0.533 176.082 176.600 0.024 0.000 0.988 8 E CA 0.802 57.185 56.400 -0.028 0.000 0.834 8 E CB 0.208 29.877 29.700 -0.052 0.000 0.772 8 E HN 0.732 nan 8.360 nan 0.000 0.479 9 D N -0.339 120.032 120.400 -0.049 0.000 2.566 9 D HA 0.034 4.700 4.640 0.042 0.000 0.254 9 D C -0.635 175.343 176.300 -0.537 0.000 1.090 9 D CA -0.423 53.473 54.000 -0.173 0.000 1.034 9 D CB 1.277 41.984 40.800 -0.155 0.000 1.434 9 D HN 0.017 nan 8.370 nan 0.000 0.509 10 D N -0.632 119.204 120.400 -0.940 0.000 2.413 10 D HA -0.005 4.660 4.640 0.042 0.000 0.237 10 D C 0.729 176.779 176.300 -0.417 0.000 1.171 10 D CA -0.104 53.269 54.000 -1.046 0.000 0.839 10 D CB -0.099 40.021 40.800 -1.133 0.000 0.950 10 D HN 0.083 nan 8.370 nan 0.000 0.499 11 R N 0.253 120.584 120.500 -0.281 0.000 2.325 11 R HA 0.239 4.604 4.340 0.042 0.000 0.214 11 R C 1.357 177.590 176.300 -0.112 0.000 0.961 11 R CA 0.434 56.438 56.100 -0.160 0.000 1.086 11 R CB -0.164 30.063 30.300 -0.122 0.000 1.037 11 R HN 0.342 nan 8.270 nan 0.000 0.493 12 G N 1.684 110.418 108.800 -0.110 0.000 2.574 12 G HA2 -0.385 3.600 3.960 0.042 0.000 0.286 12 G HA3 -0.385 3.600 3.960 0.042 0.000 0.286 12 G C 0.743 175.608 174.900 -0.059 0.000 1.212 12 G CA 0.311 45.376 45.100 -0.059 0.000 0.979 12 G HN 0.435 nan 8.290 nan 0.000 0.557 13 I N -0.925 119.620 120.570 -0.042 0.000 3.241 13 I HA 0.210 4.405 4.170 0.042 0.000 0.280 13 I C 1.794 177.882 176.117 -0.049 0.000 1.320 13 I CA 2.010 63.283 61.300 -0.044 0.000 1.413 13 I CB -0.311 37.672 38.000 -0.028 0.000 1.060 13 I HN 0.358 nan 8.210 nan 0.000 0.500 14 K N 0.884 121.252 120.400 -0.053 0.000 2.374 14 K HA 0.207 4.552 4.320 0.042 0.000 0.196 14 K C 0.968 177.530 176.600 -0.064 0.000 1.023 14 K CA -0.083 56.172 56.287 -0.053 0.000 1.103 14 K CB 0.297 32.768 32.500 -0.047 0.000 0.848 14 K HN 0.336 nan 8.250 nan 0.000 0.528 15 S N 0.743 116.396 115.700 -0.079 0.000 2.669 15 S HA 0.215 4.710 4.470 0.042 0.000 0.270 15 S C -0.079 174.472 174.600 -0.081 0.000 1.225 15 S CA -0.792 57.355 58.200 -0.088 0.000 0.991 15 S CB 0.580 63.713 63.200 -0.112 0.000 0.987 15 S HN 0.096 nan 8.310 nan 0.000 0.552 16 N N 0.670 119.322 118.700 -0.080 0.000 2.489 16 N HA 0.288 5.053 4.740 0.042 0.000 0.284 16 N C -0.859 174.594 175.510 -0.096 0.000 1.158 16 N CA -0.449 52.554 53.050 -0.079 0.000 0.965 16 N CB 1.147 39.592 38.487 -0.069 0.000 1.195 16 N HN 0.410 nan 8.380 nan 0.000 0.506 17 V N 1.445 121.302 119.914 -0.096 0.000 2.557 17 V HA -0.060 4.085 4.120 0.042 0.000 0.301 17 V C 1.019 177.050 176.094 -0.106 0.000 1.026 17 V CA -0.202 62.035 62.300 -0.105 0.000 1.137 17 V CB -0.100 31.681 31.823 -0.071 0.000 0.917 17 V HN 0.777 nan 8.190 nan 0.000 0.484 18 S N 5.011 120.639 115.700 -0.119 0.000 2.537 18 S HA 0.149 4.644 4.470 0.042 0.000 0.286 18 S C 0.820 175.379 174.600 -0.068 0.000 1.299 18 S CA -0.440 57.702 58.200 -0.096 0.000 1.067 18 S CB 0.545 63.678 63.200 -0.111 0.000 0.864 18 S HN 0.715 nan 8.310 nan 0.000 0.494 19 K N 1.133 121.464 120.400 -0.114 0.000 2.283 19 K HA -0.024 4.321 4.320 0.042 0.000 0.202 19 K C 0.067 176.583 176.600 -0.140 0.000 1.048 19 K CA 0.850 57.045 56.287 -0.153 0.000 0.948 19 K CB -0.136 32.160 32.500 -0.341 0.000 0.742 19 K HN 0.696 nan 8.250 nan 0.000 0.458 20 H N -0.298 118.840 119.070 0.113 0.000 2.762 20 H HA 0.087 4.668 4.556 0.041 0.000 0.310 20 H C -0.904 174.487 175.328 0.105 0.000 1.004 20 H CA -1.059 55.069 56.048 0.134 0.000 1.267 20 H CB 0.185 30.007 29.762 0.099 0.000 1.437 20 H HN -0.028 nan 8.280 nan 0.000 0.498 21 F N 2.014 122.048 119.950 0.140 0.000 2.553 21 F HA 0.279 4.842 4.527 0.061 0.000 0.356 21 F C 1.368 177.274 175.800 0.176 0.000 1.142 21 F CA 1.945 60.026 58.000 0.135 0.000 1.322 21 F CB 0.521 39.609 39.000 0.147 0.000 1.126 21 F HN 0.804 nan 8.300 nan 0.000 0.599 22 G N 4.381 112.760 108.800 -0.702 0.000 2.659 22 G HA2 -0.337 3.648 3.960 0.042 0.000 0.212 22 G HA3 -0.337 3.648 3.960 0.042 0.000 0.212 22 G C 1.080 175.883 174.900 -0.162 0.000 1.226 22 G CA 0.253 45.167 45.100 -0.309 0.000 0.739 22 G HN 0.621 nan 8.290 nan 0.000 0.528 23 R N 1.778 122.236 120.500 -0.070 0.000 2.297 23 R HA 0.374 4.739 4.340 0.042 0.000 0.197 23 R C 1.743 177.995 176.300 -0.081 0.000 0.943 23 R CA 0.888 56.952 56.100 -0.061 0.000 1.038 23 R CB -0.050 30.234 30.300 -0.028 0.000 0.957 23 R HN 0.765 nan 8.270 nan 0.000 0.484 24 S N 0.122 115.747 115.700 -0.124 0.000 2.572 24 S HA 0.132 4.627 4.470 0.042 0.000 0.279 24 S C 0.758 175.264 174.600 -0.157 0.000 1.341 24 S CA -0.348 57.758 58.200 -0.156 0.000 1.043 24 S CB 1.209 64.236 63.200 -0.288 0.000 0.887 24 S HN 0.097 nan 8.310 nan 0.000 0.516 25 R N 0.922 121.311 120.500 -0.186 0.000 2.446 25 R HA 0.238 4.603 4.340 0.042 0.000 0.254 25 R C -0.932 175.050 176.300 -0.530 0.000 0.918 25 R CA 0.241 56.131 56.100 -0.349 0.000 1.069 25 R CB 0.076 30.115 30.300 -0.436 0.000 1.194 25 R HN 0.751 nan 8.270 nan 0.000 0.534 26 Y N -0.906 119.366 120.300 -0.047 0.000 2.512 26 Y HA 0.480 5.053 4.550 0.039 0.000 0.348 26 Y C -0.466 175.376 175.900 -0.096 0.000 0.990 26 Y CA -1.045 57.058 58.100 0.005 0.000 1.033 26 Y CB 1.704 40.142 38.460 -0.037 0.000 1.259 26 Y HN -0.256 nan 8.280 nan 0.000 0.461 27 F N 0.836 120.862 119.950 0.127 0.000 2.576 27 F HA 0.714 5.260 4.527 0.031 0.000 0.313 27 F C -0.864 174.868 175.800 -0.114 0.000 1.078 27 F CA -1.111 56.856 58.000 -0.056 0.000 0.921 27 F CB 1.919 40.861 39.000 -0.098 0.000 1.232 27 F HN 0.068 nan 8.300 nan 0.000 0.459 28 V N 3.509 123.342 119.914 -0.135 0.000 2.417 28 V HA 0.402 4.547 4.120 0.042 0.000 0.291 28 V C -0.925 174.985 176.094 -0.307 0.000 1.024 28 V CA -0.853 61.380 62.300 -0.112 0.000 0.861 28 V CB 1.451 33.224 31.823 -0.084 0.000 0.985 28 V HN 0.457 nan 8.190 nan 0.000 0.436 29 F N 3.545 123.538 119.950 0.072 0.000 2.426 29 F HA 0.655 5.204 4.527 0.036 0.000 0.348 29 F C -0.006 175.807 175.800 0.021 0.000 1.124 29 F CA -0.757 57.270 58.000 0.044 0.000 1.008 29 F CB 1.954 40.980 39.000 0.042 0.000 1.139 29 F HN 0.165 nan 8.300 nan 0.000 0.452 30 V N 2.757 122.748 119.914 0.128 0.000 2.444 30 V HA 0.289 4.434 4.120 0.042 0.000 0.294 30 V C -0.934 175.206 176.094 0.075 0.000 1.022 30 V CA -0.955 61.388 62.300 0.072 0.000 0.850 30 V CB 1.726 33.552 31.823 0.005 0.000 0.992 30 V HN 0.541 nan 8.190 nan 0.000 0.426 31 D N 4.775 125.221 120.400 0.076 0.000 2.316 31 D HA 0.540 5.205 4.640 0.042 0.000 0.245 31 D C -0.392 175.943 176.300 0.058 0.000 1.171 31 D CA 0.200 54.239 54.000 0.065 0.000 0.856 31 D CB 1.137 41.969 40.800 0.055 0.000 1.090 31 D HN 0.386 nan 8.370 nan 0.000 0.476 32 I N 2.625 123.235 120.570 0.066 0.000 2.404 32 I HA 0.265 4.460 4.170 0.042 0.000 0.293 32 I C -0.180 175.974 176.117 0.062 0.000 0.992 32 I CA -0.693 60.651 61.300 0.074 0.000 1.149 32 I CB 1.493 39.563 38.000 0.116 0.000 1.315 32 I HN 0.080 nan 8.210 nan 0.000 0.446 33 E N 5.264 125.492 120.200 0.048 0.000 2.325 33 E HA 0.422 4.797 4.350 0.042 0.000 0.248 33 E C 0.419 177.036 176.600 0.029 0.000 0.912 33 E CA -0.076 56.346 56.400 0.036 0.000 0.782 33 E CB 1.718 31.435 29.700 0.028 0.000 1.264 33 E HN 0.867 nan 8.360 nan 0.000 0.417 34 G N 4.349 113.165 108.800 0.026 0.000 2.596 34 G HA2 -0.401 3.584 3.960 0.042 0.000 0.304 34 G HA3 -0.401 3.584 3.960 0.042 0.000 0.304 34 G C 0.641 175.551 174.900 0.017 0.000 1.189 34 G CA 0.542 45.651 45.100 0.015 0.000 0.986 34 G HN 0.530 nan 8.290 nan 0.000 0.548 35 E N 1.379 121.586 120.200 0.012 0.000 2.489 35 E HA 0.279 4.654 4.350 0.042 0.000 0.193 35 E C -0.327 176.286 176.600 0.022 0.000 1.057 35 E CA 0.283 56.690 56.400 0.012 0.000 0.866 35 E CB 0.220 29.923 29.700 0.004 0.000 0.916 35 E HN 0.416 nan 8.360 nan 0.000 0.500 36 D N 0.080 120.495 120.400 0.026 0.000 2.278 36 D HA 0.163 4.828 4.640 0.042 0.000 0.245 36 D C -1.063 175.258 176.300 0.035 0.000 1.052 36 D CA -0.422 53.594 54.000 0.026 0.000 0.834 36 D CB 2.000 42.812 40.800 0.020 0.000 1.194 36 D HN -0.221 nan 8.370 nan 0.000 0.481 37 V N 4.943 124.876 119.914 0.033 0.000 2.353 37 V HA 0.102 4.247 4.120 0.042 0.000 0.264 37 V C 1.305 177.417 176.094 0.030 0.000 1.049 37 V CA -0.130 62.191 62.300 0.035 0.000 0.896 37 V CB 1.046 32.887 31.823 0.030 0.000 1.025 37 V HN 0.510 nan 8.190 nan 0.000 0.475 38 K N 3.000 123.420 120.400 0.033 0.000 2.314 38 K HA 0.170 4.515 4.320 0.042 0.000 0.198 38 K C 0.592 177.210 176.600 0.030 0.000 1.045 38 K CA 0.370 56.675 56.287 0.028 0.000 0.988 38 K CB 0.288 32.804 32.500 0.028 0.000 0.783 38 K HN 0.637 nan 8.250 nan 0.000 0.484 39 N N -0.120 118.603 118.700 0.038 0.000 2.516 39 N HA 0.100 4.865 4.740 0.042 0.000 0.268 39 N C -1.888 173.656 175.510 0.056 0.000 1.096 39 N CA -0.190 52.886 53.050 0.043 0.000 0.954 39 N CB 2.167 40.680 38.487 0.043 0.000 1.676 39 N HN -0.340 nan 8.380 nan 0.000 0.490 40 V N 2.018 121.967 119.914 0.057 0.000 2.604 40 V HA 0.487 4.632 4.120 0.042 0.000 0.305 40 V C -0.352 175.800 176.094 0.097 0.000 1.043 40 V CA -0.610 61.734 62.300 0.072 0.000 0.888 40 V CB 1.656 33.507 31.823 0.046 0.000 0.995 40 V HN 0.729 nan 8.190 nan 0.000 0.429 41 E N 3.504 123.797 120.200 0.155 0.000 2.246 41 E HA 0.638 5.013 4.350 0.042 0.000 0.266 41 E C -1.854 174.897 176.600 0.252 0.000 0.880 41 E CA -0.493 56.022 56.400 0.191 0.000 0.762 41 E CB 2.145 31.966 29.700 0.202 0.000 1.180 41 E HN 0.405 nan 8.360 nan 0.000 0.416 42 V N 5.999 126.031 119.914 0.196 0.000 2.304 42 V HA 0.413 4.558 4.120 0.042 0.000 0.278 42 V C -0.112 176.130 176.094 0.245 0.000 1.018 42 V CA -0.575 61.840 62.300 0.193 0.000 0.814 42 V CB 0.715 32.598 31.823 0.099 0.000 1.021 42 V HN 0.602 nan 8.190 nan 0.000 0.440 43 V N 2.247 122.369 119.914 0.347 0.000 3.113 43 V HA 0.827 4.972 4.120 0.042 0.000 0.316 43 V C -0.318 176.004 176.094 0.379 0.000 1.125 43 V CA -0.937 61.568 62.300 0.343 0.000 1.026 43 V CB 2.147 34.170 31.823 0.335 0.000 1.080 43 V HN 0.858 nan 8.190 nan 0.000 0.444 44 E N 0.778 121.138 120.200 0.266 0.000 2.227 44 E HA 0.713 5.088 4.350 0.042 0.000 0.268 44 E C -1.091 175.491 176.600 -0.031 0.000 0.990 44 E CA -1.022 55.426 56.400 0.080 0.000 0.856 44 E CB 2.003 31.655 29.700 -0.080 0.000 1.159 44 E HN 0.516 nan 8.360 nan 0.000 0.401 45 V N 2.102 121.883 119.914 -0.221 0.000 2.546 45 V HA 0.218 4.363 4.120 0.042 0.000 0.284 45 V C -1.964 173.930 176.094 -0.333 0.000 1.050 45 V CA -1.691 60.326 62.300 -0.472 0.000 0.981 45 V CB 0.408 31.974 31.823 -0.429 0.000 0.990 45 V HN 0.707 nan 8.190 nan 0.000 0.474 46 P HA 0.256 nan 4.420 nan 0.000 0.266 46 P C -0.432 176.785 177.300 -0.138 0.000 1.193 46 P CA 0.289 63.232 63.100 -0.262 0.000 0.770 46 P CB 0.076 31.589 31.700 -0.312 0.000 0.836 54 D N 0.713 120.997 120.400 -0.194 0.000 2.088 54 D HA -0.127 4.538 4.640 0.042 0.000 0.191 54 D C 2.654 178.927 176.300 -0.044 0.000 0.992 54 D CA 0.746 54.703 54.000 -0.071 0.000 0.831 54 D CB 0.200 40.986 40.800 -0.022 0.000 0.973 54 D HN 0.376 nan 8.370 nan 0.000 0.447 55 L N 0.707 121.888 121.223 -0.070 0.000 1.990 55 L HA -0.182 4.183 4.340 0.042 0.000 0.213 55 L C -0.413 176.505 176.870 0.080 0.000 1.072 55 L CA 1.607 56.460 54.840 0.021 0.000 0.755 55 L CB -1.404 40.692 42.059 0.061 0.000 0.889 55 L HN 0.060 nan 8.230 nan 0.000 0.432 56 P HA -0.130 nan 4.420 nan 0.000 0.216 56 P C 1.044 178.323 177.300 -0.034 0.000 1.150 56 P CA 1.266 64.085 63.100 -0.468 0.000 0.837 56 P CB -0.017 31.190 31.700 -0.821 0.000 0.786 57 N N -1.596 117.098 118.700 -0.009 0.000 2.216 57 N HA -0.109 4.656 4.740 0.042 0.000 0.183 57 N C 1.478 177.069 175.510 0.134 0.000 1.017 57 N CA 0.703 53.802 53.050 0.081 0.000 0.861 57 N CB -1.001 37.526 38.487 0.067 0.000 0.986 57 N HN 0.080 nan 8.380 nan 0.000 0.428 58 F N 2.177 122.136 119.950 0.015 0.000 2.065 58 F HA -0.193 4.359 4.527 0.041 0.000 0.298 58 F C 2.002 177.901 175.800 0.164 0.000 1.112 58 F CA 1.251 59.288 58.000 0.061 0.000 1.212 58 F CB -0.265 38.706 39.000 -0.048 0.000 0.975 58 F HN -0.106 nan 8.300 nan 0.000 0.476 59 I N 0.729 121.374 120.570 0.125 0.000 2.142 59 I HA -0.299 3.896 4.170 0.042 0.000 0.240 59 I C 2.474 178.686 176.117 0.159 0.000 1.078 59 I CA 1.601 63.010 61.300 0.181 0.000 1.343 59 I CB -1.552 36.712 38.000 0.440 0.000 1.046 59 I HN 0.236 nan 8.210 nan 0.000 0.405 60 K N 0.817 121.319 120.400 0.168 0.000 2.074 60 K HA -0.234 4.111 4.320 0.042 0.000 0.209 60 K C 1.604 178.212 176.600 0.013 0.000 1.048 60 K CA 1.914 58.266 56.287 0.109 0.000 0.926 60 K CB -0.036 32.535 32.500 0.118 0.000 0.713 60 K HN 0.259 nan 8.250 nan 0.000 0.444 61 D N -0.300 120.083 120.400 -0.028 0.000 2.263 61 D HA -0.125 4.540 4.640 0.042 0.000 0.208 61 D C 1.149 177.257 176.300 -0.320 0.000 0.971 61 D CA 1.166 55.084 54.000 -0.137 0.000 0.867 61 D CB -0.172 40.553 40.800 -0.126 0.000 0.929 61 D HN 0.402 nan 8.370 nan 0.000 0.492 62 H N -1.074 117.766 119.070 -0.383 0.000 2.533 62 H HA 0.307 4.886 4.556 0.039 0.000 0.271 62 H C 1.486 176.599 175.328 -0.358 0.000 1.000 62 H CA 0.571 56.283 56.048 -0.560 0.000 1.149 62 H CB 0.367 29.411 29.762 -1.197 0.000 1.375 62 H HN 0.162 nan 8.280 nan 0.000 0.582 63 G N -0.225 108.517 108.800 -0.096 0.000 2.159 63 G HA2 -0.270 3.715 3.960 0.042 0.000 0.256 63 G HA3 -0.270 3.715 3.960 0.042 0.000 0.256 63 G C 0.469 175.398 174.900 0.047 0.000 0.977 63 G CA 0.123 45.203 45.100 -0.034 0.000 0.652 63 G HN 0.673 nan 8.290 nan 0.000 0.531 64 A N -0.170 122.724 122.820 0.124 0.000 2.363 64 A HA 0.714 5.059 4.320 0.042 0.000 0.270 64 A C 1.114 178.764 177.584 0.110 0.000 1.121 64 A CA 0.591 52.734 52.037 0.177 0.000 0.800 64 A CB 0.459 19.645 19.000 0.310 0.000 1.052 64 A HN 0.316 nan 8.150 nan 0.000 0.493 65 K N 1.577 122.020 120.400 0.071 0.000 2.380 65 K HA 0.329 4.675 4.320 0.042 0.000 0.198 65 K C -0.403 176.207 176.600 0.017 0.000 1.070 65 K CA 0.475 56.794 56.287 0.054 0.000 1.040 65 K CB 0.474 33.006 32.500 0.053 0.000 0.903 65 K HN 0.709 nan 8.250 nan 0.000 0.549 66 I N 1.470 122.028 120.570 -0.019 0.000 2.647 66 I HA 0.269 4.465 4.170 0.042 0.000 0.295 66 I C -0.853 175.155 176.117 -0.182 0.000 1.078 66 I CA -1.199 60.046 61.300 -0.092 0.000 1.048 66 I CB 2.585 40.544 38.000 -0.068 0.000 1.239 66 I HN -0.343 nan 8.210 nan 0.000 0.421 67 V N 6.462 126.208 119.914 -0.279 0.000 2.487 67 V HA 0.445 4.590 4.120 0.042 0.000 0.298 67 V C -0.225 175.686 176.094 -0.305 0.000 1.028 67 V CA -0.556 61.546 62.300 -0.330 0.000 0.860 67 V CB 2.040 33.496 31.823 -0.612 0.000 0.991 67 V HN 0.443 nan 8.190 nan 0.000 0.427 68 L N 5.511 126.573 121.223 -0.268 0.000 2.272 68 L HA 0.742 5.107 4.340 0.042 0.000 0.289 68 L C 0.336 177.092 176.870 -0.190 0.000 1.032 68 L CA -0.104 54.589 54.840 -0.245 0.000 0.810 68 L CB 1.643 43.535 42.059 -0.278 0.000 1.205 68 L HN 0.847 nan 8.230 nan 0.000 0.422 69 T N -1.904 112.526 114.554 -0.208 0.000 2.887 69 T HA 0.339 4.715 4.350 0.042 0.000 0.292 69 T C 0.236 174.809 174.700 -0.211 0.000 1.087 69 T CA -0.547 61.453 62.100 -0.165 0.000 1.009 69 T CB 1.827 70.582 68.868 -0.189 0.000 1.203 69 T HN 0.437 nan 8.240 nan 0.000 0.518 70 Y N 1.790 121.926 120.300 -0.273 0.000 2.342 70 Y HA 0.513 5.089 4.550 0.042 0.000 0.259 70 Y C 1.320 176.818 175.900 -0.670 0.000 1.049 70 Y CA 0.992 58.892 58.100 -0.333 0.000 1.059 70 Y CB -0.496 37.868 38.460 -0.160 0.000 1.026 70 Y HN 0.946 nan 8.280 nan 0.000 0.473 71 G N 0.915 109.459 108.800 -0.428 0.000 2.389 71 G HA2 0.531 4.516 3.960 0.042 0.000 0.328 71 G HA3 0.531 4.516 3.960 0.042 0.000 0.328 71 G C -1.733 173.079 174.900 -0.146 0.000 1.133 71 G CA -0.457 44.358 45.100 -0.475 0.000 0.891 71 G HN 0.488 nan 8.290 nan 0.000 0.485 72 I N 0.531 121.034 120.570 -0.110 0.000 2.828 72 I HA 0.583 4.778 4.170 0.042 0.000 0.295 72 I C 0.244 176.484 176.117 0.205 0.000 1.459 72 I CA -0.908 60.448 61.300 0.093 0.000 1.015 72 I CB 1.773 39.697 38.000 -0.127 0.000 1.345 72 I HN 0.777 nan 8.210 nan 0.000 0.449 73 G N 4.248 113.188 108.800 0.234 0.000 2.539 73 G HA2 0.201 4.186 3.960 0.042 0.000 0.258 73 G HA3 0.201 4.186 3.960 0.042 0.000 0.258 73 G C 0.477 175.489 174.900 0.187 0.000 1.202 73 G CA -0.401 44.832 45.100 0.222 0.000 0.851 73 G HN 0.853 nan 8.290 nan 0.000 0.556 74 R N 0.212 120.816 120.500 0.173 0.000 2.091 74 R HA -0.124 4.241 4.340 0.042 0.000 0.238 74 R C 2.547 178.926 176.300 0.131 0.000 1.136 74 R CA 1.418 57.605 56.100 0.145 0.000 0.959 74 R CB -0.145 30.224 30.300 0.115 0.000 0.856 74 R HN 0.512 nan 8.270 nan 0.000 0.437 75 R N 0.540 121.115 120.500 0.126 0.000 2.091 75 R HA -0.077 4.288 4.340 0.042 0.000 0.238 75 R C 2.014 178.407 176.300 0.155 0.000 1.136 75 R CA 1.978 58.156 56.100 0.129 0.000 0.959 75 R CB -0.722 29.648 30.300 0.116 0.000 0.856 75 R HN 0.311 nan 8.270 nan 0.000 0.437 76 A N 0.247 123.152 122.820 0.141 0.000 1.902 76 A HA -0.107 4.238 4.320 0.042 0.000 0.217 76 A C 2.316 180.019 177.584 0.197 0.000 1.181 76 A CA 1.655 53.758 52.037 0.111 0.000 0.623 76 A CB -0.609 18.474 19.000 0.139 0.000 0.818 76 A HN 0.366 nan 8.150 nan 0.000 0.443 77 I N -0.427 120.268 120.570 0.209 0.000 2.127 77 I HA -0.299 3.896 4.170 0.042 0.000 0.241 77 I C 2.559 178.805 176.117 0.215 0.000 1.075 77 I CA 1.887 63.319 61.300 0.219 0.000 1.334 77 I CB -0.430 37.646 38.000 0.127 0.000 1.040 77 I HN 0.430 nan 8.210 nan 0.000 0.405 78 E N -0.315 119.982 120.200 0.162 0.000 2.077 78 E HA -0.277 4.098 4.350 0.042 0.000 0.193 78 E C 2.105 178.779 176.600 0.123 0.000 0.989 78 E CA 1.438 57.912 56.400 0.122 0.000 0.800 78 E CB -0.215 29.539 29.700 0.090 0.000 0.746 78 E HN 0.512 nan 8.360 nan 0.000 0.452 79 Y N -0.134 120.176 120.300 0.017 0.000 2.224 79 Y HA -0.250 4.320 4.550 0.034 0.000 0.289 79 Y C 1.851 177.723 175.900 -0.047 0.000 1.146 79 Y CA 1.310 59.382 58.100 -0.047 0.000 1.182 79 Y CB -0.054 38.337 38.460 -0.116 0.000 0.983 79 Y HN -0.005 nan 8.280 nan 0.000 0.524 80 F N 0.258 120.343 119.950 0.225 0.000 2.102 80 F HA -0.288 4.286 4.527 0.079 0.000 0.298 80 F C 2.132 177.976 175.800 0.074 0.000 1.105 80 F CA 1.382 59.458 58.000 0.127 0.000 1.239 80 F CB -0.416 38.601 39.000 0.027 0.000 0.991 80 F HN 0.075 nan 8.300 nan 0.000 0.474 81 N N -0.054 118.792 118.700 0.242 0.000 2.166 81 N HA -0.170 4.595 4.740 0.042 0.000 0.186 81 N C 2.016 177.571 175.510 0.074 0.000 1.019 81 N CA 1.577 54.706 53.050 0.132 0.000 0.856 81 N CB -0.717 37.829 38.487 0.098 0.000 0.993 81 N HN 0.273 nan 8.380 nan 0.000 0.426 82 S N -0.023 115.696 115.700 0.030 0.000 2.447 82 S HA 0.009 4.504 4.470 0.042 0.000 0.233 82 S C 1.581 176.171 174.600 -0.018 0.000 1.006 82 S CA 0.523 58.697 58.200 -0.042 0.000 0.957 82 S CB -0.321 62.779 63.200 -0.168 0.000 0.773 82 S HN 0.266 nan 8.310 nan 0.000 0.507 83 L N 1.054 122.304 121.223 0.045 0.000 2.611 83 L HA 0.343 4.708 4.340 0.042 0.000 0.229 83 L C 1.606 178.534 176.870 0.096 0.000 1.137 83 L CA 0.248 55.136 54.840 0.079 0.000 0.901 83 L CB -0.593 41.554 42.059 0.146 0.000 1.098 83 L HN 0.593 nan 8.230 nan 0.000 0.456 84 G N 1.259 110.110 108.800 0.085 0.000 2.147 84 G HA2 -0.278 3.707 3.960 0.042 0.000 0.244 84 G HA3 -0.278 3.707 3.960 0.042 0.000 0.244 84 G C 0.067 175.021 174.900 0.090 0.000 1.005 84 G CA -0.052 45.091 45.100 0.071 0.000 0.713 84 G HN 0.338 nan 8.290 nan 0.000 0.515 85 I N 1.077 121.729 120.570 0.136 0.000 2.377 85 I HA 0.428 4.623 4.170 0.042 0.000 0.293 85 I C 0.388 176.544 176.117 0.065 0.000 0.987 85 I CA -0.671 60.705 61.300 0.126 0.000 1.185 85 I CB 1.923 40.069 38.000 0.243 0.000 1.341 85 I HN 0.061 nan 8.210 nan 0.000 0.455 86 S N 4.621 120.316 115.700 -0.008 0.000 2.578 86 S HA 0.614 5.109 4.470 0.042 0.000 0.283 86 S C -0.303 174.216 174.600 -0.135 0.000 1.195 86 S CA -0.624 57.557 58.200 -0.031 0.000 1.050 86 S CB 1.963 65.163 63.200 0.000 0.000 1.012 86 S HN 0.314 nan 8.310 nan 0.000 0.511 87 V N 2.823 122.655 119.914 -0.136 0.000 2.604 87 V HA 0.494 4.639 4.120 0.042 0.000 0.305 87 V C -0.608 175.397 176.094 -0.148 0.000 1.043 87 V CA -0.712 61.444 62.300 -0.240 0.000 0.888 87 V CB 1.958 33.613 31.823 -0.280 0.000 0.995 87 V HN 0.662 nan 8.190 nan 0.000 0.429 88 V N 3.616 123.428 119.914 -0.171 0.000 2.417 88 V HA 0.597 4.742 4.120 0.042 0.000 0.291 88 V C 0.390 176.354 176.094 -0.217 0.000 1.024 88 V CA -0.358 61.868 62.300 -0.124 0.000 0.861 88 V CB 1.889 33.678 31.823 -0.057 0.000 0.985 88 V HN 1.058 nan 8.190 nan 0.000 0.436 89 T N 0.515 114.924 114.554 -0.242 0.000 2.952 89 T HA 0.684 5.059 4.350 0.042 0.000 0.286 89 T C 0.963 175.359 174.700 -0.508 0.000 1.024 89 T CA 0.131 61.910 62.100 -0.536 0.000 1.029 89 T CB 1.644 70.128 68.868 -0.640 0.000 1.094 89 T HN 1.789 nan 8.240 nan 0.000 0.515 90 G N 0.009 108.276 108.800 -0.889 0.000 2.159 90 G HA2 -0.206 3.779 3.960 0.042 0.000 0.256 90 G HA3 -0.206 3.779 3.960 0.042 0.000 0.256 90 G C 0.013 174.945 174.900 0.053 0.000 0.977 90 G CA -0.028 44.851 45.100 -0.369 0.000 0.652 90 G HN 1.117 nan 8.290 nan 0.000 0.531 91 V N 1.284 121.199 119.914 0.001 0.000 2.498 91 V HA 0.666 4.811 4.120 0.042 0.000 0.279 91 V C 0.262 176.482 176.094 0.210 0.000 1.048 91 V CA 0.097 62.419 62.300 0.037 0.000 0.967 91 V CB 0.402 32.176 31.823 -0.083 0.000 0.988 91 V HN 0.660 nan 8.190 nan 0.000 0.473 92 Y N 1.963 122.285 120.300 0.036 0.000 2.644 92 Y HA 0.974 5.549 4.550 0.042 0.000 0.338 92 Y C 0.158 176.021 175.900 -0.063 0.000 1.119 92 Y CA -0.631 57.440 58.100 -0.048 0.000 1.060 92 Y CB 1.446 39.843 38.460 -0.106 0.000 1.294 92 Y HN 1.137 nan 8.280 nan 0.000 0.472 93 G N 0.784 109.595 108.800 0.018 0.000 2.466 93 G HA2 -0.071 3.914 3.960 0.042 0.000 0.316 93 G HA3 -0.071 3.914 3.960 0.042 0.000 0.316 93 G C -1.397 173.461 174.900 -0.069 0.000 1.270 93 G CA -0.743 44.337 45.100 -0.034 0.000 0.982 93 G HN 0.925 nan 8.290 nan 0.000 0.506 94 R N -0.375 120.085 120.500 -0.066 0.000 2.491 94 R HA 0.465 4.830 4.340 0.042 0.000 0.283 94 R C 1.687 177.941 176.300 -0.077 0.000 1.072 94 R CA -0.179 55.883 56.100 -0.063 0.000 1.048 94 R CB 0.175 30.445 30.300 -0.049 0.000 0.983 94 R HN 0.429 nan 8.270 nan 0.000 0.450 95 I N 1.962 122.486 120.570 -0.077 0.000 2.315 95 I HA -0.297 3.898 4.170 0.042 0.000 0.248 95 I C 2.276 178.353 176.117 -0.067 0.000 1.117 95 I CA 1.418 62.667 61.300 -0.085 0.000 1.404 95 I CB -0.198 37.746 38.000 -0.093 0.000 1.071 95 I HN 0.761 nan 8.210 nan 0.000 0.419 96 S N 0.543 116.212 115.700 -0.052 0.000 2.370 96 S HA -0.242 4.253 4.470 0.042 0.000 0.226 96 S C 1.632 176.213 174.600 -0.032 0.000 1.033 96 S CA 1.650 59.829 58.200 -0.035 0.000 1.011 96 S CB -0.496 62.687 63.200 -0.029 0.000 0.852 96 S HN 0.371 nan 8.310 nan 0.000 0.457 97 D N 1.301 121.675 120.400 -0.043 0.000 2.144 97 D HA 0.026 4.691 4.640 0.042 0.000 0.200 97 D C 2.152 178.423 176.300 -0.050 0.000 0.978 97 D CA 0.896 54.869 54.000 -0.045 0.000 0.833 97 D CB -0.614 40.151 40.800 -0.059 0.000 0.961 97 D HN 0.338 nan 8.370 nan 0.000 0.470 98 V N 1.034 120.906 119.914 -0.070 0.000 2.332 98 V HA -0.222 3.923 4.120 0.042 0.000 0.248 98 V C 2.453 178.552 176.094 0.008 0.000 1.055 98 V CA 1.184 63.445 62.300 -0.065 0.000 1.038 98 V CB -0.329 31.430 31.823 -0.106 0.000 0.651 98 V HN 0.176 nan 8.190 nan 0.000 0.450 99 I N -0.427 120.143 120.570 0.000 0.000 2.252 99 I HA -0.233 3.962 4.170 0.042 0.000 0.245 99 I C 2.564 178.738 176.117 0.096 0.000 1.102 99 I CA 1.648 62.976 61.300 0.048 0.000 1.385 99 I CB -0.365 37.637 38.000 0.003 0.000 1.064 99 I HN 0.236 nan 8.210 nan 0.000 0.414 100 K N 1.185 121.611 120.400 0.044 0.000 2.057 100 K HA -0.189 4.156 4.320 0.042 0.000 0.207 100 K C 2.213 178.833 176.600 0.033 0.000 1.049 100 K CA 1.487 57.793 56.287 0.032 0.000 0.931 100 K CB -0.107 32.398 32.500 0.008 0.000 0.714 100 K HN 0.291 nan 8.250 nan 0.000 0.440 101 A N 0.930 123.768 122.820 0.029 0.000 1.877 101 A HA -0.185 4.160 4.320 0.042 0.000 0.216 101 A C 2.005 179.612 177.584 0.038 0.000 1.186 101 A CA 1.444 53.490 52.037 0.016 0.000 0.620 101 A CB -0.896 18.099 19.000 -0.009 0.000 0.822 101 A HN 0.493 nan 8.150 nan 0.000 0.443 102 F N 0.783 120.700 119.950 -0.054 0.000 2.065 102 F HA -0.218 4.288 4.527 -0.035 0.000 0.298 102 F C 2.027 177.808 175.800 -0.031 0.000 1.112 102 F CA 1.997 59.970 58.000 -0.046 0.000 1.212 102 F CB -0.339 38.631 39.000 -0.051 0.000 0.975 102 F HN 0.194 nan 8.300 nan 0.000 0.476 103 I N 0.021 120.604 120.570 0.022 0.000 2.248 103 I HA -0.271 3.924 4.170 0.042 0.000 0.248 103 I C 2.305 178.357 176.117 -0.108 0.000 1.107 103 I CA 1.606 62.876 61.300 -0.049 0.000 1.373 103 I CB -1.144 36.880 38.000 0.040 0.000 1.055 103 I HN 0.325 nan 8.210 nan 0.000 0.418 104 G N -0.452 108.300 108.800 -0.080 0.000 3.314 104 G HA2 0.290 4.275 3.960 0.042 0.000 0.238 104 G HA3 0.290 4.275 3.960 0.042 0.000 0.238 104 G C 1.285 176.129 174.900 -0.093 0.000 1.184 104 G CA 0.334 45.390 45.100 -0.073 0.000 0.806 104 G HN 0.562 nan 8.290 nan 0.000 0.536 105 G N 0.133 108.841 108.800 -0.154 0.000 2.187 105 G HA2 -0.301 3.684 3.960 0.042 0.000 0.261 105 G HA3 -0.301 3.684 3.960 0.042 0.000 0.261 105 G C 0.450 175.301 174.900 -0.082 0.000 1.000 105 G CA 0.714 45.730 45.100 -0.139 0.000 0.718 105 G HN 0.552 nan 8.290 nan 0.000 0.519 106 K N -0.359 120.004 120.400 -0.063 0.000 2.877 106 K HA 0.492 4.837 4.320 0.042 0.000 0.176 106 K C -0.233 176.352 176.600 -0.024 0.000 1.075 106 K CA -0.731 55.538 56.287 -0.030 0.000 0.939 106 K CB 0.610 33.099 32.500 -0.019 0.000 1.237 106 K HN 0.137 nan 8.250 nan 0.000 0.607 107 L N 1.541 122.751 121.223 -0.022 0.000 2.350 107 L HA 0.269 4.634 4.340 0.042 0.000 0.275 107 L C -0.336 176.511 176.870 -0.039 0.000 1.099 107 L CA 0.004 54.833 54.840 -0.019 0.000 0.808 107 L CB 0.769 42.842 42.059 0.023 0.000 1.149 107 L HN 0.158 nan 8.230 nan 0.000 0.442 108 K N 5.235 125.582 120.400 -0.089 0.000 2.263 108 K HA 0.419 4.764 4.320 0.042 0.000 0.282 108 K C -0.972 175.581 176.600 -0.079 0.000 1.089 108 K CA -0.393 55.845 56.287 -0.082 0.000 0.907 108 K CB 0.613 33.033 32.500 -0.132 0.000 1.148 108 K HN 0.336 nan 8.250 nan 0.000 0.470 109 I N 2.342 122.867 120.570 -0.075 0.000 2.377 109 I HA 0.089 4.284 4.170 0.042 0.000 0.293 109 I C 0.072 176.120 176.117 -0.115 0.000 0.987 109 I CA -0.920 60.295 61.300 -0.141 0.000 1.185 109 I CB 1.416 39.171 38.000 -0.408 0.000 1.341 109 I HN 0.527 nan 8.210 nan 0.000 0.455 110 D N 5.625 126.126 120.400 0.168 0.000 2.422 110 D HA 0.074 4.739 4.640 0.042 0.000 0.227 110 D C 0.819 177.206 176.300 0.144 0.000 1.190 110 D CA -0.112 53.991 54.000 0.171 0.000 0.905 110 D CB 0.310 41.285 40.800 0.291 0.000 1.034 110 D HN 0.297 nan 8.370 nan 0.000 0.507 111 Y N 1.159 121.573 120.300 0.191 0.000 2.315 111 Y HA -0.128 4.449 4.550 0.045 0.000 0.288 111 Y C 1.541 177.461 175.900 0.034 0.000 1.154 111 Y CA 0.809 58.988 58.100 0.131 0.000 1.229 111 Y CB 0.182 38.686 38.460 0.073 0.000 0.980 111 Y HN 0.342 nan 8.280 nan 0.000 0.540 112 D N -0.729 119.770 120.400 0.166 0.000 2.427 112 D HA -0.042 4.623 4.640 0.042 0.000 0.224 112 D C 1.488 177.768 176.300 -0.033 0.000 1.157 112 D CA -0.098 53.914 54.000 0.021 0.000 0.828 112 D CB -0.718 40.115 40.800 0.055 0.000 0.974 112 D HN 0.597 nan 8.370 nan 0.000 0.498 113 W N 0.899 122.137 121.300 -0.103 0.000 2.480 113 W HA -0.072 4.618 4.660 0.049 0.000 0.257 113 W C 0.996 177.405 176.519 -0.183 0.000 1.235 113 W CA 0.169 57.336 57.345 -0.298 0.000 1.218 113 W CB -0.338 28.628 29.460 -0.823 0.000 1.131 113 W HN -0.040 nan 8.180 nan 0.000 0.606 114 K N 1.074 121.070 120.400 -0.672 0.000 2.211 114 K HA -0.056 4.290 4.320 0.042 0.000 0.201 114 K C 1.054 177.528 176.600 -0.209 0.000 1.052 114 K CA 0.942 56.872 56.287 -0.595 0.000 0.973 114 K CB 0.142 32.173 32.500 -0.782 0.000 0.766 114 K HN 0.257 nan 8.250 nan 0.000 0.466 115 E N 0.000 120.111 120.200 -0.148 0.000 2.725 115 E HA 0.000 4.375 4.350 0.042 0.000 0.291 115 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 115 E CB 0.000 29.673 29.700 -0.046 0.000 0.812 115 E HN 0.000 nan 8.360 nan 0.000 0.440