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 2wdg_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.285 176.300 -0.026 0.000 2.045 5 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 5 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 6 F N 1.696 121.649 119.950 0.004 0.000 2.080 6 F HA 0.216 4.743 4.527 -0.000 0.000 0.258 6 F C 2.467 178.268 175.800 0.000 0.000 1.131 6 F CA 0.077 58.078 58.000 0.002 0.000 1.242 6 F CB 0.062 39.063 39.000 0.001 0.000 1.701 6 F HN -0.112 nan 8.300 nan 0.000 0.494 7 E N 0.336 120.686 120.200 0.251 0.000 2.051 7 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 7 E C -0.183 176.472 176.600 0.090 0.000 0.979 7 E CA 0.979 57.451 56.400 0.121 0.000 0.803 7 E CB -0.139 29.614 29.700 0.088 0.000 0.761 7 E HN 0.408 nan 8.360 nan 0.000 0.451 8 E N 0.255 120.504 120.200 0.081 0.000 3.702 8 E HA -0.259 4.091 4.350 -0.000 0.000 0.159 8 E C -1.098 175.516 176.600 0.023 0.000 1.963 8 E CA 0.449 56.874 56.400 0.042 0.000 0.824 8 E CB -0.758 28.981 29.700 0.065 0.000 1.065 8 E HN 0.135 nan 8.360 nan 0.000 0.346 9 K N 5.345 125.747 120.400 0.004 0.000 2.358 9 K HA 0.326 4.646 4.320 -0.000 0.000 0.260 9 K C 0.024 176.616 176.600 -0.014 0.000 0.956 9 K CA -0.839 55.446 56.287 -0.002 0.000 0.834 9 K CB 1.035 33.532 32.500 -0.005 0.000 1.102 9 K HN 0.443 nan 8.250 nan 0.000 0.431 10 M N 7.003 126.597 119.600 -0.010 0.000 2.233 10 M HA 0.212 4.692 4.480 -0.000 0.000 0.355 10 M C -0.593 175.691 176.300 -0.027 0.000 1.191 10 M CA 0.062 55.351 55.300 -0.019 0.000 1.101 10 M CB 0.864 33.461 32.600 -0.006 0.000 1.592 10 M HN 0.797 nan 8.290 nan 0.000 0.461 11 I N 3.124 123.666 120.570 -0.047 0.000 4.229 11 I HA 0.128 4.298 4.170 -0.000 0.000 0.228 11 I C 0.785 176.872 176.117 -0.048 0.000 0.998 11 I CA -0.237 61.033 61.300 -0.049 0.000 1.530 11 I CB -0.092 37.868 38.000 -0.065 0.000 1.406 11 I HN 0.576 nan 8.210 nan 0.000 0.449 12 L N 2.093 123.269 121.223 -0.078 0.000 2.399 12 L HA 0.551 4.891 4.340 -0.000 0.000 0.265 12 L C -0.883 175.952 176.870 -0.059 0.000 1.089 12 L CA -0.178 54.622 54.840 -0.067 0.000 0.802 12 L CB 1.639 43.645 42.059 -0.088 0.000 1.180 12 L HN 0.230 nan 8.230 nan 0.000 0.454 13 I N 3.756 124.322 120.570 -0.007 0.000 2.627 13 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 13 I C -0.691 175.475 176.117 0.081 0.000 1.202 13 I CA -0.561 60.770 61.300 0.052 0.000 1.050 13 I CB 2.096 40.141 38.000 0.075 0.000 1.264 13 I HN 0.663 nan 8.210 nan 0.000 0.429 14 R N 4.613 125.180 120.500 0.112 0.000 2.888 14 R HA 0.684 5.024 4.340 -0.000 0.000 0.264 14 R C -0.757 175.567 176.300 0.039 0.000 1.045 14 R CA -1.109 55.039 56.100 0.079 0.000 0.962 14 R CB 2.059 32.398 30.300 0.065 0.000 1.210 14 R HN 0.532 nan 8.270 nan 0.000 0.479 15 R N 1.793 122.248 120.500 -0.075 0.000 3.194 15 R HA 0.124 4.464 4.340 -0.000 0.000 0.306 15 R C -0.288 175.935 176.300 -0.129 0.000 1.347 15 R CA -0.090 55.813 56.100 -0.328 0.000 1.540 15 R CB 0.336 30.364 30.300 -0.453 0.000 1.352 15 R HN 0.916 nan 8.270 nan 0.000 0.621 16 T N -1.244 113.270 114.554 -0.067 0.000 2.533 16 T HA 0.332 4.682 4.350 -0.000 0.000 0.366 16 T C 0.450 175.124 174.700 -0.043 0.000 1.055 16 T CA 0.038 62.123 62.100 -0.025 0.000 1.043 16 T CB 0.928 69.792 68.868 -0.007 0.000 1.044 16 T HN 0.451 nan 8.240 nan 0.000 0.535 17 A N 0.390 123.161 122.820 -0.081 0.000 2.540 17 A HA 0.755 5.075 4.320 -0.000 0.000 0.291 17 A C -0.758 176.730 177.584 -0.161 0.000 1.083 17 A CA -1.283 50.643 52.037 -0.185 0.000 0.650 17 A CB 1.052 19.854 19.000 -0.330 0.000 1.292 17 A HN 1.207 nan 8.150 nan 0.000 0.435 18 R N -0.628 119.748 120.500 -0.206 0.000 2.906 18 R HA 0.907 5.247 4.340 -0.000 0.000 0.258 18 R C -1.036 175.163 176.300 -0.168 0.000 1.156 18 R CA -0.949 55.064 56.100 -0.145 0.000 0.996 18 R CB 0.830 31.068 30.300 -0.103 0.000 1.259 18 R HN 0.528 nan 8.270 nan 0.000 0.462 19 M N 0.558 120.088 119.600 -0.116 0.000 2.644 19 M HA 0.478 4.958 4.480 -0.000 0.000 0.304 19 M C -1.172 175.083 176.300 -0.076 0.000 1.215 19 M CA -0.520 54.718 55.300 -0.104 0.000 0.871 19 M CB 2.185 34.736 32.600 -0.081 0.000 1.740 19 M HN 0.740 nan 8.290 nan 0.000 0.464 20 Q N 0.882 120.643 119.800 -0.066 0.000 2.686 20 Q HA 0.509 4.849 4.340 -0.000 0.000 0.266 20 Q C -1.648 174.330 176.000 -0.037 0.000 0.965 20 Q CA -0.433 55.343 55.803 -0.045 0.000 0.894 20 Q CB 1.840 30.553 28.738 -0.042 0.000 1.583 20 Q HN 0.926 nan 8.270 nan 0.000 0.405 21 A N 0.933 123.738 122.820 -0.025 0.000 2.639 21 A HA 0.342 4.662 4.320 -0.000 0.000 0.229 21 A C 1.316 178.891 177.584 -0.016 0.000 1.062 21 A CA 2.058 54.084 52.037 -0.018 0.000 0.761 21 A CB -0.849 18.144 19.000 -0.012 0.000 0.988 21 A HN 1.940 nan 8.150 nan 0.000 0.510 22 G N 0.281 109.074 108.800 -0.011 0.000 2.498 22 G HA2 0.222 4.182 3.960 -0.000 0.000 0.229 22 G HA3 0.222 4.182 3.960 -0.000 0.000 0.229 22 G C 1.478 176.374 174.900 -0.006 0.000 1.156 22 G CA 1.040 46.137 45.100 -0.005 0.000 0.680 22 G HN 3.010 nan 8.290 nan 0.000 0.512 23 G N -0.745 108.042 108.800 -0.022 0.000 2.367 23 G HA2 0.623 4.583 3.960 -0.000 0.000 0.272 23 G HA3 0.623 4.583 3.960 -0.000 0.000 0.272 23 G C -0.721 174.130 174.900 -0.081 0.000 1.271 23 G CA 0.406 45.486 45.100 -0.033 0.000 0.893 23 G HN 1.271 nan 8.290 nan 0.000 0.485 24 R N -0.367 120.052 120.500 -0.135 0.000 2.720 24 R HA 0.871 5.211 4.340 -0.000 0.000 0.272 24 R C -0.758 175.299 176.300 -0.404 0.000 0.991 24 R CA -0.932 54.997 56.100 -0.286 0.000 1.010 24 R CB 1.827 31.898 30.300 -0.382 0.000 1.141 24 R HN 0.501 nan 8.270 nan 0.000 0.494 25 R N 1.731 121.949 120.500 -0.470 0.000 2.532 25 R HA 0.339 4.679 4.340 -0.000 0.000 0.297 25 R C -0.981 175.057 176.300 -0.437 0.000 0.984 25 R CA -0.614 55.277 56.100 -0.348 0.000 0.884 25 R CB 1.416 31.653 30.300 -0.105 0.000 1.182 25 R HN 0.410 nan 8.270 nan 0.000 0.442 26 F N 1.312 121.243 119.950 -0.031 0.000 2.348 26 F HA 0.574 5.101 4.527 -0.000 0.000 0.308 26 F C 0.726 176.491 175.800 -0.058 0.000 1.175 26 F CA -0.635 57.298 58.000 -0.112 0.000 1.080 26 F CB 0.608 39.467 39.000 -0.236 0.000 1.341 26 F HN 0.273 nan 8.300 nan 0.000 0.518 27 R N 0.081 120.598 120.500 0.030 0.000 2.725 27 R HA 0.435 4.774 4.340 -0.000 0.000 0.254 27 R C -2.396 173.900 176.300 -0.006 0.000 1.076 27 R CA -0.587 55.605 56.100 0.154 0.000 0.940 27 R CB 0.891 31.259 30.300 0.114 0.000 1.260 27 R HN 0.436 nan 8.270 nan 0.000 0.466 28 F N 0.785 120.811 119.950 0.126 0.000 2.523 28 F HA 0.791 5.318 4.527 -0.000 0.000 0.329 28 F C 0.924 176.820 175.800 0.159 0.000 1.061 28 F CA -0.719 57.357 58.000 0.127 0.000 0.967 28 F CB 2.261 41.318 39.000 0.095 0.000 1.218 28 F HN 0.590 nan 8.300 nan 0.000 0.480 29 G N -0.286 108.738 108.800 0.373 0.000 2.519 29 G HA2 0.745 4.705 3.960 -0.000 0.000 0.307 29 G HA3 0.745 4.705 3.960 -0.000 0.000 0.307 29 G C -2.025 173.031 174.900 0.259 0.000 1.266 29 G CA -1.029 44.331 45.100 0.433 0.000 0.970 29 G HN 0.883 nan 8.290 nan 0.000 0.481 30 A N 1.477 124.408 122.820 0.185 0.000 2.398 30 A HA 0.662 4.982 4.320 -0.000 0.000 0.301 30 A C -1.173 176.311 177.584 -0.168 0.000 1.041 30 A CA -0.534 51.508 52.037 0.009 0.000 0.711 30 A CB 1.754 20.799 19.000 0.076 0.000 1.240 30 A HN 0.743 nan 8.150 nan 0.000 0.420 31 L N 4.233 125.290 121.223 -0.276 0.000 2.264 31 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 31 L C -1.071 175.719 176.870 -0.133 0.000 1.039 31 L CA -0.158 54.491 54.840 -0.317 0.000 0.829 31 L CB 0.804 42.635 42.059 -0.380 0.000 1.211 31 L HN 0.479 nan 8.230 nan 0.000 0.427 32 V N 5.812 125.683 119.914 -0.072 0.000 2.417 32 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 32 V C 0.141 176.203 176.094 -0.052 0.000 1.024 32 V CA -0.724 61.553 62.300 -0.039 0.000 0.861 32 V CB 2.195 34.021 31.823 0.004 0.000 0.985 32 V HN 0.418 nan 8.190 nan 0.000 0.436 33 V N 5.708 125.587 119.914 -0.058 0.000 2.427 33 V HA 0.557 4.677 4.120 -0.000 0.000 0.286 33 V C -0.142 175.907 176.094 -0.075 0.000 1.034 33 V CA -0.428 61.826 62.300 -0.076 0.000 0.893 33 V CB 1.853 33.634 31.823 -0.070 0.000 0.982 33 V HN 0.614 nan 8.190 nan 0.000 0.452 34 V N 3.340 123.182 119.914 -0.121 0.000 2.656 34 V HA 0.976 5.096 4.120 -0.000 0.000 0.307 34 V C 0.358 176.316 176.094 -0.227 0.000 1.051 34 V CA -0.100 62.108 62.300 -0.153 0.000 0.893 34 V CB 1.879 33.574 31.823 -0.213 0.000 0.999 34 V HN 1.060 nan 8.190 nan 0.000 0.426 35 G N 1.959 110.688 108.800 -0.117 0.000 2.677 35 G HA2 0.556 4.516 3.960 -0.000 0.000 0.291 35 G HA3 0.556 4.516 3.960 -0.000 0.000 0.291 35 G C -0.568 174.484 174.900 0.253 0.000 1.435 35 G CA -0.057 45.017 45.100 -0.042 0.000 0.826 35 G HN 0.659 nan 8.290 nan 0.000 0.491 36 D N -1.296 119.321 120.400 0.362 0.000 2.369 36 D HA 0.037 4.677 4.640 -0.000 0.000 0.211 36 D C 1.033 177.419 176.300 0.144 0.000 1.077 36 D CA -0.457 53.752 54.000 0.348 0.000 0.842 36 D CB 0.067 41.090 40.800 0.373 0.000 0.947 36 D HN 0.564 nan 8.370 nan 0.000 0.509 37 R N -0.630 119.932 120.500 0.103 0.000 3.651 37 R HA -0.144 4.196 4.340 -0.000 0.000 0.292 37 R C 0.002 176.330 176.300 0.047 0.000 1.161 37 R CA 0.712 56.845 56.100 0.056 0.000 0.787 37 R CB -1.840 28.487 30.300 0.044 0.000 1.249 37 R HN 0.229 nan 8.270 nan 0.000 0.476 38 Q N -1.154 118.681 119.800 0.059 0.000 2.103 38 Q HA 0.212 4.552 4.340 -0.000 0.000 0.219 38 Q C 1.078 177.103 176.000 0.042 0.000 0.784 38 Q CA 0.894 56.724 55.803 0.046 0.000 1.014 38 Q CB 1.910 30.677 28.738 0.049 0.000 1.183 38 Q HN 0.559 nan 8.270 nan 0.000 0.469 39 G N 1.575 110.399 108.800 0.039 0.000 2.175 39 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.182 39 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.182 39 G C -0.036 174.878 174.900 0.024 0.000 1.003 39 G CA -0.604 44.511 45.100 0.025 0.000 0.666 39 G HN 0.125 nan 8.290 nan 0.000 0.506 40 R N 0.154 120.679 120.500 0.042 0.000 2.451 40 R HA 0.654 4.994 4.340 -0.000 0.000 0.307 40 R C -0.331 175.937 176.300 -0.053 0.000 0.965 40 R CA -0.430 55.683 56.100 0.023 0.000 0.865 40 R CB 2.542 32.908 30.300 0.110 0.000 1.174 40 R HN 0.540 nan 8.270 nan 0.000 0.455 41 V N -1.207 118.640 119.914 -0.113 0.000 3.078 41 V HA 0.971 5.091 4.120 -0.000 0.000 0.311 41 V C -0.144 175.829 176.094 -0.202 0.000 1.138 41 V CA -1.082 61.113 62.300 -0.175 0.000 1.007 41 V CB 2.264 34.018 31.823 -0.115 0.000 1.045 41 V HN 0.805 nan 8.190 nan 0.000 0.432 42 G N 1.148 109.809 108.800 -0.231 0.000 2.701 42 G HA2 0.649 4.609 3.960 -0.000 0.000 0.300 42 G HA3 0.649 4.609 3.960 -0.000 0.000 0.300 42 G C -2.135 172.662 174.900 -0.171 0.000 1.410 42 G CA -0.728 44.250 45.100 -0.204 0.000 1.014 42 G HN 0.967 nan 8.290 nan 0.000 0.509 43 L N 1.938 123.060 121.223 -0.169 0.000 2.313 43 L HA 0.891 5.231 4.340 -0.000 0.000 0.283 43 L C 0.264 177.054 176.870 -0.132 0.000 1.013 43 L CA -0.596 54.146 54.840 -0.163 0.000 0.816 43 L CB 1.574 43.496 42.059 -0.228 0.000 1.236 43 L HN 0.735 nan 8.230 nan 0.000 0.419 44 G N 3.594 112.361 108.800 -0.054 0.000 2.617 44 G HA2 0.494 4.454 3.960 -0.000 0.000 0.306 44 G HA3 0.494 4.454 3.960 -0.000 0.000 0.306 44 G C -1.965 173.014 174.900 0.132 0.000 1.360 44 G CA -0.364 44.765 45.100 0.048 0.000 0.983 44 G HN 0.344 nan 8.290 nan 0.000 0.496 45 F N 2.272 122.227 119.950 0.008 0.000 2.411 45 F HA 0.700 5.227 4.527 -0.000 0.000 0.352 45 F C 0.436 176.230 175.800 -0.010 0.000 1.123 45 F CA -1.678 56.338 58.000 0.027 0.000 1.044 45 F CB 1.948 40.984 39.000 0.060 0.000 1.135 45 F HN 0.520 nan 8.300 nan 0.000 0.461 46 G N 5.600 114.749 108.800 0.581 0.000 2.603 46 G HA2 0.467 4.427 3.960 -0.000 0.000 0.324 46 G HA3 0.467 4.427 3.960 -0.000 0.000 0.324 46 G C -1.184 173.937 174.900 0.368 0.000 1.178 46 G CA -0.756 44.588 45.100 0.406 0.000 1.023 46 G HN 0.468 nan 8.290 nan 0.000 0.482 47 K N 1.227 121.742 120.400 0.191 0.000 2.234 47 K HA 0.738 5.057 4.320 -0.000 0.000 0.277 47 K C 0.038 176.736 176.600 0.164 0.000 1.038 47 K CA -0.113 56.263 56.287 0.147 0.000 0.888 47 K CB 2.024 34.500 32.500 -0.040 0.000 1.091 47 K HN 0.623 nan 8.250 nan 0.000 0.467 48 A N 3.617 126.560 122.820 0.205 0.000 2.612 48 A HA 0.510 4.830 4.320 -0.000 0.000 0.293 48 A C -2.338 175.379 177.584 0.222 0.000 1.075 48 A CA -1.442 50.705 52.037 0.184 0.000 0.680 48 A CB 0.989 20.089 19.000 0.167 0.000 1.279 48 A HN 0.434 nan 8.150 nan 0.000 0.411 49 P HA -0.122 nan 4.420 nan 0.000 0.219 49 P C 0.234 177.652 177.300 0.198 0.000 1.145 49 P CA 1.927 65.151 63.100 0.206 0.000 0.813 49 P CB 0.387 32.164 31.700 0.129 0.000 0.771 50 E N -3.118 117.110 120.200 0.047 0.000 2.433 50 E HA 0.214 4.564 4.350 -0.000 0.000 0.278 50 E C 0.775 177.187 176.600 -0.312 0.000 0.976 50 E CA -0.594 55.648 56.400 -0.264 0.000 0.793 50 E CB 0.768 30.364 29.700 -0.173 0.000 1.311 50 E HN -0.357 nan 8.360 nan 0.000 0.460 51 V N 1.669 121.246 119.914 -0.562 0.000 2.220 51 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 51 V C -1.219 174.810 176.094 -0.107 0.000 1.049 51 V CA 1.972 64.095 62.300 -0.296 0.000 1.003 51 V CB -1.717 29.932 31.823 -0.289 0.000 0.634 51 V HN 0.618 nan 8.190 nan 0.000 0.444 52 P HA -0.174 nan 4.420 nan 0.000 0.214 52 P C 1.881 179.176 177.300 -0.008 0.000 1.172 52 P CA 1.543 64.616 63.100 -0.045 0.000 0.925 52 P CB -0.253 31.415 31.700 -0.052 0.000 0.793 53 L N -0.793 120.424 121.223 -0.010 0.000 2.051 53 L HA -0.249 4.091 4.340 -0.000 0.000 0.214 53 L C 2.507 179.422 176.870 0.076 0.000 1.076 53 L CA 2.503 57.360 54.840 0.029 0.000 0.758 53 L CB -2.060 40.016 42.059 0.029 0.000 0.890 53 L HN -0.050 nan 8.230 nan 0.000 0.433 54 A N -0.561 122.308 122.820 0.082 0.000 1.858 54 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 54 A C 2.351 180.024 177.584 0.149 0.000 1.190 54 A CA 2.040 54.166 52.037 0.149 0.000 0.617 54 A CB -1.037 18.065 19.000 0.169 0.000 0.827 54 A HN 0.217 nan 8.150 nan 0.000 0.443 55 V N -0.089 119.882 119.914 0.095 0.000 2.295 55 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 55 V C 2.720 178.868 176.094 0.088 0.000 1.049 55 V CA 2.120 64.468 62.300 0.081 0.000 1.024 55 V CB -0.999 30.849 31.823 0.042 0.000 0.648 55 V HN 0.587 nan 8.190 nan 0.000 0.447 56 Q N 0.910 120.753 119.800 0.072 0.000 2.030 56 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 56 Q C 2.372 178.432 176.000 0.100 0.000 0.986 56 Q CA 2.299 58.140 55.803 0.064 0.000 0.843 56 Q CB -0.402 28.358 28.738 0.037 0.000 0.904 56 Q HN 0.667 nan 8.270 nan 0.000 0.420 57 K N -0.464 120.016 120.400 0.133 0.000 2.074 57 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 57 K C 1.932 178.705 176.600 0.289 0.000 1.048 57 K CA 1.430 57.832 56.287 0.193 0.000 0.926 57 K CB -0.177 32.496 32.500 0.289 0.000 0.713 57 K HN 0.230 nan 8.250 nan 0.000 0.444 58 A N 0.507 123.500 122.820 0.288 0.000 1.902 58 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 58 A C 2.353 180.050 177.584 0.188 0.000 1.181 58 A CA 1.877 54.086 52.037 0.287 0.000 0.623 58 A CB -1.216 17.894 19.000 0.185 0.000 0.818 58 A HN 0.541 nan 8.150 nan 0.000 0.443 59 G N -1.490 107.390 108.800 0.132 0.000 2.440 59 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 59 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 59 G C 1.563 176.535 174.900 0.119 0.000 1.154 59 G CA 1.413 46.573 45.100 0.099 0.000 0.767 59 G HN 0.555 nan 8.290 nan 0.000 0.552 60 Y N 0.760 121.031 120.300 -0.050 0.000 2.133 60 Y HA -0.080 4.470 4.550 -0.000 0.000 0.287 60 Y C 2.593 178.416 175.900 -0.129 0.000 1.134 60 Y CA 0.870 58.887 58.100 -0.138 0.000 1.133 60 Y CB -0.761 37.533 38.460 -0.277 0.000 0.987 60 Y HN 0.279 nan 8.280 nan 0.000 0.502 61 Y N 0.069 120.267 120.300 -0.170 0.000 2.256 61 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 61 Y C 2.660 178.453 175.900 -0.179 0.000 1.155 61 Y CA 1.078 59.023 58.100 -0.259 0.000 1.203 61 Y CB -1.278 37.127 38.460 -0.091 0.000 0.980 61 Y HN 0.222 nan 8.280 nan 0.000 0.530 62 A N 0.838 123.682 122.820 0.041 0.000 1.827 62 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 62 A C 2.290 179.815 177.584 -0.098 0.000 1.212 62 A CA 2.100 54.117 52.037 -0.033 0.000 0.624 62 A CB -0.901 18.081 19.000 -0.030 0.000 0.853 62 A HN 0.414 nan 8.150 nan 0.000 0.450 63 R N -1.012 119.435 120.500 -0.087 0.000 2.153 63 R HA -0.202 4.138 4.340 -0.000 0.000 0.252 63 R C 2.128 178.382 176.300 -0.078 0.000 1.158 63 R CA 1.741 57.788 56.100 -0.089 0.000 0.975 63 R CB -0.374 29.954 30.300 0.047 0.000 0.871 63 R HN 0.427 nan 8.270 nan 0.000 0.450 64 R N 1.495 121.919 120.500 -0.126 0.000 2.395 64 R HA -0.055 4.285 4.340 -0.000 0.000 0.202 64 R C -0.834 175.403 176.300 -0.105 0.000 1.088 64 R CA 0.625 56.624 56.100 -0.169 0.000 1.090 64 R CB -0.491 29.560 30.300 -0.415 0.000 0.876 64 R HN 0.204 nan 8.270 nan 0.000 0.477 65 N N -1.006 117.636 118.700 -0.097 0.000 2.929 65 N HA 0.183 4.923 4.740 -0.000 0.000 0.245 65 N C -1.295 174.145 175.510 -0.118 0.000 1.081 65 N CA -0.483 52.512 53.050 -0.092 0.000 1.048 65 N CB 0.720 39.151 38.487 -0.093 0.000 1.629 65 N HN -0.051 nan 8.380 nan 0.000 0.598 66 M N 1.312 120.850 119.600 -0.103 0.000 3.372 66 M HA 0.657 5.137 4.480 -0.000 0.000 0.292 66 M C -1.328 174.919 176.300 -0.087 0.000 1.391 66 M CA -1.137 54.091 55.300 -0.121 0.000 0.786 66 M CB 1.580 34.096 32.600 -0.141 0.000 1.798 66 M HN 0.227 nan 8.290 nan 0.000 0.442 67 V N 0.890 120.756 119.914 -0.080 0.000 3.077 67 V HA 0.327 4.447 4.120 -0.000 0.000 0.299 67 V C -1.777 174.297 176.094 -0.033 0.000 1.276 67 V CA -0.516 61.752 62.300 -0.053 0.000 0.993 67 V CB 2.627 34.413 31.823 -0.061 0.000 1.076 67 V HN 0.877 nan 8.190 nan 0.000 0.434 68 E N 4.708 124.899 120.200 -0.015 0.000 1.963 68 E HA 0.476 4.826 4.350 -0.000 0.000 0.274 68 E C -0.804 175.796 176.600 -0.001 0.000 1.061 68 E CA -0.545 55.854 56.400 -0.000 0.000 0.847 68 E CB 1.318 31.023 29.700 0.008 0.000 1.083 68 E HN 0.402 nan 8.360 nan 0.000 0.402 69 V N 5.346 125.258 119.914 -0.004 0.000 2.397 69 V HA 0.076 4.196 4.120 -0.000 0.000 0.262 69 V C -1.666 174.431 176.094 0.006 0.000 1.047 69 V CA -1.441 60.856 62.300 -0.005 0.000 1.003 69 V CB 0.507 32.322 31.823 -0.012 0.000 1.037 69 V HN 0.667 nan 8.190 nan 0.000 0.480 70 P HA 0.010 nan 4.420 nan 0.000 0.310 70 P C 0.339 177.652 177.300 0.021 0.000 1.512 70 P CA 0.099 63.213 63.100 0.023 0.000 0.753 70 P CB -0.320 31.404 31.700 0.040 0.000 1.608 71 L N 0.366 121.597 121.223 0.013 0.000 2.877 71 L HA -0.171 4.169 4.340 -0.000 0.000 0.287 71 L C 0.953 177.832 176.870 0.015 0.000 1.112 71 L CA 0.819 55.666 54.840 0.011 0.000 0.986 71 L CB -0.358 41.706 42.059 0.010 0.000 1.384 71 L HN 0.145 nan 8.230 nan 0.000 0.460 72 Q N 5.626 125.436 119.800 0.017 0.000 2.509 72 Q HA 0.106 4.446 4.340 -0.000 0.000 0.236 72 Q C 0.207 176.215 176.000 0.014 0.000 1.073 72 Q CA -0.200 55.615 55.803 0.019 0.000 0.867 72 Q CB 0.783 29.537 28.738 0.027 0.000 1.181 72 Q HN 0.686 nan 8.270 nan 0.000 0.526 73 N N 1.490 120.197 118.700 0.011 0.000 2.756 73 N HA -0.258 4.482 4.740 -0.000 0.000 0.248 73 N C 0.624 176.138 175.510 0.007 0.000 1.062 73 N CA 0.278 53.334 53.050 0.009 0.000 0.696 73 N CB -0.626 37.866 38.487 0.009 0.000 0.946 73 N HN 0.994 nan 8.380 nan 0.000 0.548 74 G N -1.562 107.242 108.800 0.007 0.000 2.212 74 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.266 74 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.266 74 G C 0.276 175.176 174.900 0.001 0.000 0.978 74 G CA 1.337 46.440 45.100 0.004 0.000 0.632 74 G HN 0.694 nan 8.290 nan 0.000 0.537 75 T N -1.016 113.539 114.554 0.002 0.000 2.735 75 T HA 0.736 5.086 4.350 -0.000 0.000 0.262 75 T C 0.117 174.815 174.700 -0.003 0.000 0.955 75 T CA 0.012 62.111 62.100 -0.002 0.000 1.022 75 T CB 1.296 70.164 68.868 0.001 0.000 1.455 75 T HN 0.604 nan 8.240 nan 0.000 0.583 76 I N 1.958 122.522 120.570 -0.010 0.000 2.607 76 I HA 0.456 4.626 4.170 -0.000 0.000 0.305 76 I C -1.426 174.703 176.117 0.019 0.000 0.995 76 I CA -2.951 58.337 61.300 -0.019 0.000 1.148 76 I CB 2.679 40.637 38.000 -0.071 0.000 1.323 76 I HN 0.475 nan 8.210 nan 0.000 0.461 77 P HA -0.042 nan 4.420 nan 0.000 0.229 77 P C -0.546 176.922 177.300 0.280 0.000 1.160 77 P CA 1.310 64.514 63.100 0.174 0.000 0.777 77 P CB 0.064 31.901 31.700 0.228 0.000 0.814 78 H N -2.278 116.793 119.070 0.002 0.000 2.876 78 H HA 0.371 4.927 4.556 -0.000 0.000 0.284 78 H C -1.378 173.952 175.328 0.003 0.000 1.445 78 H CA -0.872 55.178 56.048 0.003 0.000 1.141 78 H CB -0.058 29.706 29.762 0.003 0.000 1.816 78 H HN -0.235 nan 8.280 nan 0.000 0.511 79 E N 1.933 122.149 120.200 0.027 0.000 2.227 79 E HA 0.572 4.922 4.350 -0.000 0.000 0.282 79 E C 0.355 176.931 176.600 -0.040 0.000 1.015 79 E CA -0.607 55.771 56.400 -0.037 0.000 0.823 79 E CB 1.556 31.266 29.700 0.017 0.000 1.081 79 E HN 0.602 nan 8.360 nan 0.000 0.396 80 I N -2.216 118.301 120.570 -0.088 0.000 3.145 80 I HA 0.663 4.833 4.170 -0.000 0.000 0.313 80 I C -0.839 175.266 176.117 -0.019 0.000 1.122 80 I CA -1.278 59.996 61.300 -0.044 0.000 0.987 80 I CB 2.462 40.407 38.000 -0.090 0.000 1.236 80 I HN 0.313 nan 8.210 nan 0.000 0.453 81 E N 2.038 122.242 120.200 0.007 0.000 2.275 81 E HA 0.654 5.004 4.350 -0.000 0.000 0.270 81 E C -1.651 174.965 176.600 0.028 0.000 0.882 81 E CA -0.867 55.542 56.400 0.015 0.000 0.758 81 E CB 3.336 33.049 29.700 0.021 0.000 1.195 81 E HN 0.420 nan 8.360 nan 0.000 0.419 82 V N 2.464 122.399 119.914 0.035 0.000 2.525 82 V HA 0.212 4.332 4.120 -0.000 0.000 0.299 82 V C -0.675 175.471 176.094 0.086 0.000 1.034 82 V CA -0.725 61.610 62.300 0.059 0.000 0.863 82 V CB 1.890 33.745 31.823 0.054 0.000 0.999 82 V HN 0.655 nan 8.190 nan 0.000 0.423 83 E N 3.836 124.094 120.200 0.097 0.000 2.035 83 E HA 0.267 4.617 4.350 -0.000 0.000 0.271 83 E C -0.936 175.764 176.600 0.167 0.000 0.953 83 E CA -0.498 55.965 56.400 0.105 0.000 0.777 83 E CB 0.993 30.727 29.700 0.057 0.000 1.104 83 E HN 0.555 nan 8.360 nan 0.000 0.408 84 F N 3.709 123.674 119.950 0.025 0.000 2.640 84 F HA 0.212 4.739 4.527 -0.000 0.000 0.354 84 F C 1.218 177.024 175.800 0.011 0.000 1.213 84 F CA 0.141 58.160 58.000 0.031 0.000 1.314 84 F CB -0.573 38.459 39.000 0.053 0.000 1.679 84 F HN 0.720 nan 8.300 nan 0.000 0.622 85 G N 2.338 111.071 108.800 -0.113 0.000 3.284 85 G HA2 -0.499 3.461 3.960 -0.000 0.000 0.351 85 G HA3 -0.499 3.461 3.960 -0.000 0.000 0.351 85 G C 1.573 176.433 174.900 -0.066 0.000 1.232 85 G CA 1.004 46.019 45.100 -0.143 0.000 1.001 85 G HN 0.950 nan 8.290 nan 0.000 0.639 86 A N 0.043 122.816 122.820 -0.079 0.000 1.842 86 A HA 0.255 4.575 4.320 -0.000 0.000 0.217 86 A C 1.963 179.565 177.584 0.030 0.000 1.206 86 A CA 2.745 54.771 52.037 -0.018 0.000 0.630 86 A CB -0.892 18.103 19.000 -0.008 0.000 0.839 86 A HN 1.464 nan 8.150 nan 0.000 0.447 87 S N -1.231 114.521 115.700 0.087 0.000 2.687 87 S HA 0.553 5.023 4.470 -0.000 0.000 0.283 87 S C -0.106 174.555 174.600 0.100 0.000 1.170 87 S CA -0.616 57.640 58.200 0.094 0.000 1.008 87 S CB 1.490 64.757 63.200 0.112 0.000 1.026 87 S HN 0.546 nan 8.310 nan 0.000 0.541 88 K N 0.471 120.913 120.400 0.070 0.000 2.444 88 K HA 0.781 5.101 4.320 -0.000 0.000 0.252 88 K C -1.719 174.909 176.600 0.046 0.000 0.993 88 K CA -0.768 55.554 56.287 0.060 0.000 0.847 88 K CB 1.658 34.181 32.500 0.040 0.000 1.340 88 K HN 0.658 nan 8.250 nan 0.000 0.446 89 I N 2.101 122.692 120.570 0.036 0.000 2.753 89 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 89 I C -1.744 174.379 176.117 0.009 0.000 1.425 89 I CA -0.846 60.465 61.300 0.020 0.000 1.039 89 I CB 1.955 39.964 38.000 0.015 0.000 1.349 89 I HN 0.450 nan 8.210 nan 0.000 0.430 90 V N 4.914 124.829 119.914 0.001 0.000 2.555 90 V HA 0.745 4.865 4.120 -0.000 0.000 0.302 90 V C -1.451 174.633 176.094 -0.018 0.000 1.038 90 V CA -0.614 61.682 62.300 -0.006 0.000 0.887 90 V CB 1.679 33.501 31.823 -0.001 0.000 0.991 90 V HN 0.527 nan 8.190 nan 0.000 0.434 91 L N 3.970 125.174 121.223 -0.031 0.000 2.406 91 L HA 0.671 5.011 4.340 -0.000 0.000 0.272 91 L C -0.173 176.667 176.870 -0.049 0.000 0.980 91 L CA -0.436 54.377 54.840 -0.045 0.000 0.831 91 L CB 1.736 43.755 42.059 -0.067 0.000 1.253 91 L HN 0.807 nan 8.230 nan 0.000 0.406 92 K N 4.866 125.245 120.400 -0.034 0.000 2.397 92 K HA 0.553 4.873 4.320 -0.000 0.000 0.253 92 K C -2.552 174.036 176.600 -0.020 0.000 0.932 92 K CA -1.812 54.461 56.287 -0.024 0.000 0.795 92 K CB 2.434 34.929 32.500 -0.010 0.000 1.159 92 K HN 0.260 nan 8.250 nan 0.000 0.424 93 P HA -0.030 nan 4.420 nan 0.000 0.266 93 P C -1.106 176.193 177.300 -0.002 0.000 1.195 93 P CA 0.071 63.167 63.100 -0.007 0.000 0.768 93 P CB 1.164 32.869 31.700 0.009 0.000 0.838 94 A N 2.765 125.584 122.820 -0.002 0.000 2.392 94 A HA 0.790 5.110 4.320 -0.000 0.000 0.283 94 A C -0.484 177.102 177.584 0.003 0.000 1.197 94 A CA -0.630 51.407 52.037 -0.000 0.000 0.895 94 A CB 1.017 20.015 19.000 -0.002 0.000 1.400 94 A HN 0.569 nan 8.150 nan 0.000 0.461 95 A N 0.286 123.108 122.820 0.003 0.000 2.306 95 A HA 0.725 5.045 4.320 -0.000 0.000 0.314 95 A C -2.676 174.909 177.584 0.003 0.000 1.164 95 A CA -1.738 50.301 52.037 0.003 0.000 0.822 95 A CB -0.162 18.840 19.000 0.004 0.000 1.130 95 A HN 0.496 nan 8.150 nan 0.000 0.496 96 P HA 0.211 nan 4.420 nan 0.000 0.264 96 P C 0.848 178.149 177.300 0.002 0.000 1.179 96 P CA 2.106 65.207 63.100 0.003 0.000 0.763 96 P CB 0.460 32.162 31.700 0.003 0.000 0.806 97 G N 1.712 110.513 108.800 0.001 0.000 2.212 97 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.255 97 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.255 97 G C 0.706 175.607 174.900 0.001 0.000 1.062 97 G CA 0.387 45.488 45.100 0.001 0.000 0.815 97 G HN 0.518 nan 8.290 nan 0.000 0.497 98 T N -0.768 113.786 114.554 0.000 0.000 2.969 98 T HA 0.512 4.862 4.350 -0.000 0.000 0.250 98 T C 1.594 176.293 174.700 -0.001 0.000 1.021 98 T CA 1.708 63.808 62.100 -0.000 0.000 1.003 98 T CB 0.210 69.078 68.868 -0.001 0.000 1.040 98 T HN 2.219 nan 8.240 nan 0.000 0.492 99 G N 1.048 109.847 108.800 -0.001 0.000 2.828 99 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.463 99 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.463 99 G C -0.587 174.311 174.900 -0.004 0.000 1.394 99 G CA -0.584 44.515 45.100 -0.002 0.000 0.862 99 G HN 0.363 nan 8.290 nan 0.000 0.540 100 V N 2.142 122.053 119.914 -0.005 0.000 2.294 100 V HA 0.409 4.529 4.120 -0.000 0.000 0.272 100 V C 0.952 177.042 176.094 -0.007 0.000 1.027 100 V CA -0.485 61.811 62.300 -0.007 0.000 0.823 100 V CB 1.059 32.877 31.823 -0.009 0.000 1.030 100 V HN 0.934 nan 8.190 nan 0.000 0.457 101 I N 3.042 123.608 120.570 -0.007 0.000 2.269 101 I HA 0.856 5.026 4.170 -0.000 0.000 0.293 101 I C 0.003 176.115 176.117 -0.007 0.000 1.106 101 I CA 0.059 61.356 61.300 -0.006 0.000 1.248 101 I CB 0.241 38.239 38.000 -0.004 0.000 1.444 101 I HN 0.522 nan 8.210 nan 0.000 0.497 102 A N 4.173 126.989 122.820 -0.008 0.000 2.609 102 A HA 0.832 5.152 4.320 -0.000 0.000 0.291 102 A C 0.104 177.683 177.584 -0.008 0.000 1.096 102 A CA -0.235 51.797 52.037 -0.009 0.000 0.684 102 A CB 0.915 19.908 19.000 -0.012 0.000 1.282 102 A HN 0.865 nan 8.150 nan 0.000 0.412 103 G N -0.603 108.193 108.800 -0.007 0.000 2.631 103 G HA2 0.534 4.494 3.960 -0.000 0.000 0.271 103 G HA3 0.534 4.494 3.960 -0.000 0.000 0.271 103 G C 1.230 176.125 174.900 -0.009 0.000 1.302 103 G CA 0.505 45.602 45.100 -0.006 0.000 1.002 103 G HN 1.817 nan 8.290 nan 0.000 0.519 104 A N -0.855 121.960 122.820 -0.008 0.000 1.849 104 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 104 A C 2.638 180.213 177.584 -0.016 0.000 1.225 104 A CA 2.677 54.707 52.037 -0.011 0.000 0.653 104 A CB -1.204 17.789 19.000 -0.011 0.000 0.844 104 A HN 0.740 nan 8.150 nan 0.000 0.453 105 V N 1.803 121.706 119.914 -0.018 0.000 2.220 105 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 105 V C 0.186 176.264 176.094 -0.027 0.000 1.056 105 V CA 2.842 65.127 62.300 -0.025 0.000 1.016 105 V CB -1.854 29.956 31.823 -0.023 0.000 0.639 105 V HN 0.582 nan 8.190 nan 0.000 0.446 106 P HA -0.252 nan 4.420 nan 0.000 0.217 106 P C 1.619 178.903 177.300 -0.026 0.000 1.151 106 P CA 2.056 65.141 63.100 -0.025 0.000 0.849 106 P CB -0.111 31.578 31.700 -0.018 0.000 0.787 107 R N 0.430 120.918 120.500 -0.021 0.000 2.055 107 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 107 R C 2.476 178.763 176.300 -0.021 0.000 1.143 107 R CA 1.555 57.644 56.100 -0.019 0.000 0.945 107 R CB -1.150 29.141 30.300 -0.014 0.000 0.841 107 R HN -0.000 nan 8.270 nan 0.000 0.429 108 A N 0.967 123.774 122.820 -0.022 0.000 2.104 108 A HA -0.208 4.112 4.320 -0.000 0.000 0.223 108 A C 2.046 179.611 177.584 -0.031 0.000 1.164 108 A CA 1.779 53.802 52.037 -0.024 0.000 0.659 108 A CB -0.570 18.414 19.000 -0.027 0.000 0.808 108 A HN 0.479 nan 8.150 nan 0.000 0.465 109 I N -1.330 119.218 120.570 -0.038 0.000 2.522 109 I HA -0.091 4.079 4.170 -0.000 0.000 0.240 109 I C 2.149 178.242 176.117 -0.040 0.000 1.078 109 I CA 0.594 61.865 61.300 -0.048 0.000 1.422 109 I CB -0.332 37.633 38.000 -0.059 0.000 1.188 109 I HN 0.224 nan 8.210 nan 0.000 0.442 110 L N 0.729 121.931 121.223 -0.035 0.000 2.263 110 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 110 L C 2.376 179.234 176.870 -0.019 0.000 1.111 110 L CA 1.339 56.162 54.840 -0.029 0.000 0.773 110 L CB -0.667 41.375 42.059 -0.027 0.000 0.906 110 L HN 0.337 nan 8.230 nan 0.000 0.439 111 E N 0.284 120.475 120.200 -0.016 0.000 2.028 111 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 111 E C 2.257 178.856 176.600 -0.002 0.000 0.988 111 E CA 1.087 57.482 56.400 -0.008 0.000 0.799 111 E CB -0.114 29.582 29.700 -0.006 0.000 0.755 111 E HN 0.504 nan 8.360 nan 0.000 0.447 112 L N 0.332 121.552 121.223 -0.005 0.000 2.291 112 L HA -0.004 4.336 4.340 -0.000 0.000 0.214 112 L C 2.457 179.329 176.870 0.003 0.000 1.120 112 L CA 0.508 55.351 54.840 0.005 0.000 0.799 112 L CB -0.537 41.518 42.059 -0.005 0.000 0.925 112 L HN 0.091 nan 8.230 nan 0.000 0.446 113 A N 0.416 123.228 122.820 -0.013 0.000 2.067 113 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 113 A C 1.646 179.232 177.584 0.002 0.000 1.158 113 A CA 1.122 53.150 52.037 -0.015 0.000 0.661 113 A CB -0.437 18.547 19.000 -0.028 0.000 0.801 113 A HN 0.557 nan 8.150 nan 0.000 0.452 114 G N -1.581 107.223 108.800 0.005 0.000 2.427 114 G HA2 0.009 3.969 3.960 -0.000 0.000 0.193 114 G HA3 0.009 3.969 3.960 -0.000 0.000 0.193 114 G C -0.358 174.544 174.900 0.003 0.000 1.086 114 G CA -0.182 44.925 45.100 0.010 0.000 0.818 114 G HN 0.896 nan 8.290 nan 0.000 0.490 115 V N 0.077 119.990 119.914 -0.002 0.000 2.495 115 V HA 0.725 4.845 4.120 -0.000 0.000 0.298 115 V C 0.933 177.025 176.094 -0.003 0.000 1.031 115 V CA 0.330 62.627 62.300 -0.005 0.000 0.871 115 V CB 1.683 33.499 31.823 -0.012 0.000 0.988 115 V HN 0.317 nan 8.190 nan 0.000 0.432 116 T N 1.162 115.715 114.554 -0.002 0.000 2.969 116 T HA 0.192 4.542 4.350 -0.000 0.000 0.250 116 T C -0.051 174.648 174.700 -0.002 0.000 1.021 116 T CA 0.282 62.381 62.100 -0.001 0.000 1.003 116 T CB 0.197 69.066 68.868 0.001 0.000 1.040 116 T HN 0.716 nan 8.240 nan 0.000 0.492 117 D N 1.103 121.500 120.400 -0.003 0.000 2.479 117 D HA 0.519 5.158 4.640 -0.000 0.000 0.246 117 D C -1.379 174.917 176.300 -0.007 0.000 1.336 117 D CA -0.295 53.702 54.000 -0.004 0.000 0.967 117 D CB 2.215 43.014 40.800 -0.001 0.000 1.275 117 D HN 0.142 nan 8.370 nan 0.000 0.577 118 I N 1.167 121.731 120.570 -0.009 0.000 2.775 118 I HA 0.347 4.517 4.170 -0.000 0.000 0.295 118 I C -2.033 174.076 176.117 -0.012 0.000 1.287 118 I CA -0.501 60.791 61.300 -0.014 0.000 1.029 118 I CB 2.264 40.252 38.000 -0.020 0.000 1.282 118 I HN 0.255 nan 8.210 nan 0.000 0.426 119 L N 6.205 127.420 121.223 -0.013 0.000 2.295 119 L HA 0.788 5.128 4.340 -0.000 0.000 0.285 119 L C -0.542 176.320 176.870 -0.013 0.000 1.035 119 L CA -0.325 54.509 54.840 -0.010 0.000 0.806 119 L CB 1.794 43.849 42.059 -0.007 0.000 1.214 119 L HN 0.788 nan 8.230 nan 0.000 0.426 120 T N -0.212 114.335 114.554 -0.011 0.000 2.923 120 T HA 0.670 5.020 4.350 -0.000 0.000 0.311 120 T C -0.952 173.745 174.700 -0.006 0.000 1.183 120 T CA -0.975 61.119 62.100 -0.011 0.000 1.020 120 T CB 2.574 71.433 68.868 -0.014 0.000 1.165 120 T HN 0.345 nan 8.240 nan 0.000 0.482 121 K N 0.774 121.172 120.400 -0.004 0.000 2.498 121 K HA 0.512 4.832 4.320 -0.000 0.000 0.254 121 K C -1.387 175.215 176.600 0.003 0.000 0.933 121 K CA -0.438 55.849 56.287 0.000 0.000 0.806 121 K CB 2.141 34.642 32.500 0.002 0.000 1.301 121 K HN 0.756 nan 8.250 nan 0.000 0.432 122 E N 3.911 124.114 120.200 0.005 0.000 2.109 122 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 122 E C -0.609 175.999 176.600 0.013 0.000 0.954 122 E CA -0.526 55.880 56.400 0.010 0.000 0.779 122 E CB 1.000 30.706 29.700 0.010 0.000 1.093 122 E HN 0.384 nan 8.360 nan 0.000 0.401 123 L N 1.770 123.003 121.223 0.017 0.000 2.303 123 L HA 0.664 5.004 4.340 -0.000 0.000 0.266 123 L C 0.881 177.764 176.870 0.021 0.000 1.011 123 L CA -0.696 54.154 54.840 0.016 0.000 0.818 123 L CB 1.632 43.700 42.059 0.015 0.000 1.326 123 L HN 0.832 nan 8.230 nan 0.000 0.435 124 G N 0.884 109.695 108.800 0.017 0.000 2.539 124 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 124 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 124 G C -0.023 174.889 174.900 0.019 0.000 1.233 124 G CA 0.019 45.130 45.100 0.017 0.000 0.936 124 G HN 0.797 nan 8.290 nan 0.000 0.571 125 S N -0.530 115.184 115.700 0.023 0.000 2.559 125 S HA 0.258 4.728 4.470 -0.000 0.000 0.282 125 S C 1.498 176.115 174.600 0.029 0.000 1.336 125 S CA 1.234 59.448 58.200 0.024 0.000 1.037 125 S CB 0.653 63.870 63.200 0.029 0.000 0.853 125 S HN 0.747 nan 8.310 nan 0.000 0.523 126 R N 1.603 122.117 120.500 0.024 0.000 2.373 126 R HA 0.161 4.501 4.340 -0.000 0.000 0.221 126 R C 0.319 176.633 176.300 0.024 0.000 0.893 126 R CA -0.260 55.853 56.100 0.022 0.000 1.049 126 R CB 0.018 30.327 30.300 0.014 0.000 1.119 126 R HN 0.748 nan 8.270 nan 0.000 0.535 127 N N 2.230 120.947 118.700 0.027 0.000 2.223 127 N HA -0.090 4.650 4.740 -0.000 0.000 0.271 127 N C -1.953 173.576 175.510 0.031 0.000 1.315 127 N CA -0.455 52.612 53.050 0.028 0.000 0.835 127 N CB 1.098 39.605 38.487 0.033 0.000 1.066 127 N HN -0.079 nan 8.380 nan 0.000 0.486 128 P HA -0.232 nan 4.420 nan 0.000 0.210 128 P C 1.599 178.908 177.300 0.014 0.000 1.151 128 P CA 1.712 64.814 63.100 0.003 0.000 0.949 128 P CB 0.097 31.786 31.700 -0.017 0.000 0.786 129 I N -1.089 119.489 120.570 0.013 0.000 2.074 129 I HA -0.368 3.802 4.170 -0.000 0.000 0.238 129 I C 2.080 178.237 176.117 0.067 0.000 1.037 129 I CA 1.951 63.279 61.300 0.047 0.000 1.301 129 I CB -1.062 36.993 38.000 0.090 0.000 1.016 129 I HN 0.024 nan 8.210 nan 0.000 0.400 130 N N 0.678 119.418 118.700 0.067 0.000 2.149 130 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 130 N C 1.833 177.420 175.510 0.129 0.000 1.019 130 N CA 1.272 54.420 53.050 0.164 0.000 0.857 130 N CB -0.220 38.403 38.487 0.226 0.000 0.997 130 N HN 0.307 nan 8.380 nan 0.000 0.426 131 I N 1.391 122.008 120.570 0.079 0.000 2.202 131 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 131 I C 2.311 178.434 176.117 0.009 0.000 1.091 131 I CA 0.560 61.889 61.300 0.049 0.000 1.368 131 I CB -1.358 36.660 38.000 0.030 0.000 1.058 131 I HN -0.002 nan 8.210 nan 0.000 0.410 132 A N 0.608 123.437 122.820 0.015 0.000 1.837 132 A HA -0.298 4.022 4.320 -0.000 0.000 0.216 132 A C 2.222 179.770 177.584 -0.061 0.000 1.210 132 A CA 1.864 53.894 52.037 -0.012 0.000 0.632 132 A CB -1.521 17.490 19.000 0.019 0.000 0.843 132 A HN 0.367 nan 8.150 nan 0.000 0.448 133 Y N -0.019 120.089 120.300 -0.320 0.000 2.172 133 Y HA -0.286 4.264 4.550 0.000 0.000 0.280 133 Y C 2.929 178.461 175.900 -0.613 0.000 1.209 133 Y CA 1.243 58.985 58.100 -0.597 0.000 1.171 133 Y CB -0.842 36.921 38.460 -1.161 0.000 0.965 133 Y HN 0.373 nan 8.280 nan 0.000 0.520 134 A N -0.791 121.861 122.820 -0.280 0.000 1.855 134 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 134 A C 2.341 179.883 177.584 -0.070 0.000 1.191 134 A CA 2.249 54.229 52.037 -0.095 0.000 0.613 134 A CB -1.307 17.725 19.000 0.053 0.000 0.829 134 A HN 0.420 nan 8.150 nan 0.000 0.442 135 T N 0.421 114.935 114.554 -0.067 0.000 2.624 135 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 135 T C 1.983 176.633 174.700 -0.084 0.000 1.041 135 T CA 1.906 63.968 62.100 -0.063 0.000 1.159 135 T CB -0.360 68.470 68.868 -0.062 0.000 0.863 135 T HN 0.288 nan 8.240 nan 0.000 0.434 136 M N 1.097 120.622 119.600 -0.126 0.000 2.443 136 M HA -0.081 4.399 4.480 -0.000 0.000 0.267 136 M C 2.312 178.551 176.300 -0.102 0.000 1.069 136 M CA 1.480 56.697 55.300 -0.137 0.000 1.085 136 M CB -1.425 31.046 32.600 -0.215 0.000 1.243 136 M HN 0.134 nan 8.290 nan 0.000 0.464 137 E N 0.178 120.315 120.200 -0.105 0.000 2.401 137 E HA -0.165 4.185 4.350 -0.000 0.000 0.204 137 E C 1.724 178.314 176.600 -0.018 0.000 1.036 137 E CA 1.216 57.590 56.400 -0.044 0.000 0.856 137 E CB -0.091 29.607 29.700 -0.003 0.000 0.770 137 E HN 0.494 nan 8.360 nan 0.000 0.527 138 A N 0.238 123.038 122.820 -0.032 0.000 1.855 138 A HA -0.058 4.262 4.320 -0.000 0.000 0.213 138 A C 2.350 179.911 177.584 -0.039 0.000 1.195 138 A CA 0.750 52.771 52.037 -0.027 0.000 0.610 138 A CB -0.629 18.350 19.000 -0.036 0.000 0.837 138 A HN 0.259 nan 8.150 nan 0.000 0.444 139 L N -0.814 120.379 121.223 -0.050 0.000 2.079 139 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 139 L C 2.715 179.570 176.870 -0.025 0.000 1.081 139 L CA 1.753 56.564 54.840 -0.048 0.000 0.752 139 L CB -0.509 41.519 42.059 -0.052 0.000 0.896 139 L HN 0.410 nan 8.230 nan 0.000 0.433 140 R N 0.222 120.708 120.500 -0.023 0.000 2.193 140 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 140 R C 1.634 177.944 176.300 0.017 0.000 1.110 140 R CA 0.944 57.040 56.100 -0.008 0.000 0.988 140 R CB 0.088 30.378 30.300 -0.016 0.000 0.871 140 R HN 0.472 nan 8.270 nan 0.000 0.458 141 Q N 0.162 119.977 119.800 0.024 0.000 2.212 141 Q HA 0.164 4.504 4.340 -0.000 0.000 0.213 141 Q C -0.602 175.469 176.000 0.118 0.000 0.874 141 Q CA -0.117 55.721 55.803 0.060 0.000 0.965 141 Q CB 0.620 29.393 28.738 0.058 0.000 1.074 141 Q HN 0.291 nan 8.270 nan 0.000 0.473 142 L N 1.612 122.895 121.223 0.100 0.000 2.312 142 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 142 L C -0.011 176.992 176.870 0.222 0.000 1.070 142 L CA -0.457 54.511 54.840 0.215 0.000 0.805 142 L CB 0.702 42.798 42.059 0.063 0.000 1.174 142 L HN -0.039 nan 8.230 nan 0.000 0.434 143 R N 1.248 121.931 120.500 0.304 0.000 2.538 143 R HA 0.373 4.713 4.340 -0.000 0.000 0.292 143 R C -0.554 175.757 176.300 0.018 0.000 1.008 143 R CA -0.734 55.408 56.100 0.070 0.000 0.896 143 R CB 1.824 32.112 30.300 -0.020 0.000 1.187 143 R HN 0.695 nan 8.270 nan 0.000 0.440 144 T N -0.987 113.582 114.554 0.026 0.000 2.882 144 T HA 0.180 4.530 4.350 -0.000 0.000 0.287 144 T C 1.261 175.951 174.700 -0.017 0.000 1.014 144 T CA -0.762 61.348 62.100 0.016 0.000 1.049 144 T CB 1.576 70.458 68.868 0.023 0.000 1.001 144 T HN 0.293 nan 8.240 nan 0.000 0.525 145 K N 0.676 121.066 120.400 -0.018 0.000 2.293 145 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 145 K C 1.983 178.573 176.600 -0.017 0.000 1.045 145 K CA 1.383 57.655 56.287 -0.025 0.000 0.933 145 K CB -1.077 31.415 32.500 -0.015 0.000 0.736 145 K HN 0.781 nan 8.250 nan 0.000 0.463 146 A N 2.456 125.272 122.820 -0.008 0.000 2.037 146 A HA -0.229 4.091 4.320 -0.000 0.000 0.200 146 A C 1.533 179.114 177.584 -0.006 0.000 1.230 146 A CA 2.222 54.256 52.037 -0.004 0.000 0.695 146 A CB -1.164 17.838 19.000 0.003 0.000 0.883 146 A HN 0.466 nan 8.150 nan 0.000 0.502 147 D N -0.132 120.266 120.400 -0.003 0.000 2.292 147 D HA -0.156 4.484 4.640 -0.000 0.000 0.205 147 D C 1.535 177.828 176.300 -0.011 0.000 0.994 147 D CA 1.386 55.384 54.000 -0.003 0.000 0.897 147 D CB -1.080 39.722 40.800 0.002 0.000 0.907 147 D HN 0.167 nan 8.370 nan 0.000 0.467 148 V N 0.885 120.786 119.914 -0.021 0.000 2.270 148 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 148 V C 2.496 178.577 176.094 -0.021 0.000 1.043 148 V CA 1.849 64.131 62.300 -0.031 0.000 1.014 148 V CB -0.399 31.395 31.823 -0.048 0.000 0.645 148 V HN 0.111 nan 8.190 nan 0.000 0.447 149 E N 0.187 120.377 120.200 -0.017 0.000 2.085 149 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 149 E C 2.290 178.885 176.600 -0.008 0.000 0.994 149 E CA 1.014 57.407 56.400 -0.012 0.000 0.801 149 E CB -0.446 29.248 29.700 -0.009 0.000 0.743 149 E HN 0.468 nan 8.360 nan 0.000 0.453 150 R N 0.487 120.983 120.500 -0.007 0.000 2.303 150 R HA -0.070 4.270 4.340 -0.000 0.000 0.225 150 R C 1.990 178.288 176.300 -0.004 0.000 1.114 150 R CA 0.548 56.645 56.100 -0.004 0.000 1.007 150 R CB 0.007 30.306 30.300 -0.002 0.000 0.861 150 R HN 0.169 nan 8.270 nan 0.000 0.471 151 L N -0.879 120.340 121.223 -0.007 0.000 2.425 151 L HA 0.139 4.479 4.340 -0.000 0.000 0.215 151 L C 0.757 177.623 176.870 -0.006 0.000 1.065 151 L CA 0.248 55.085 54.840 -0.006 0.000 0.842 151 L CB 0.259 42.313 42.059 -0.008 0.000 1.033 151 L HN -0.043 nan 8.230 nan 0.000 0.474 152 R N 0.710 121.205 120.500 -0.008 0.000 4.017 152 R HA 0.174 4.514 4.340 -0.000 0.000 0.272 152 R C 0.148 176.445 176.300 -0.006 0.000 1.516 152 R CA -0.297 55.798 56.100 -0.008 0.000 1.519 152 R CB 0.363 30.657 30.300 -0.010 0.000 1.422 152 R HN 0.053 nan 8.270 nan 0.000 0.719 153 K N 0.228 120.626 120.400 -0.004 0.000 2.959 153 K HA 0.366 4.686 4.320 -0.000 0.000 0.336 153 K C 1.025 177.624 176.600 -0.002 0.000 0.984 153 K CA -0.158 56.127 56.287 -0.003 0.000 1.325 153 K CB 0.256 32.755 32.500 -0.002 0.000 1.390 153 K HN 0.466 nan 8.250 nan 0.000 0.615 154 G N -0.263 108.536 108.800 -0.002 0.000 4.003 154 G HA2 0.413 4.373 3.960 -0.000 0.000 0.234 154 G HA3 0.413 4.373 3.960 -0.000 0.000 0.234 154 G C -0.458 174.441 174.900 -0.001 0.000 3.841 154 G CA 0.424 45.523 45.100 -0.001 0.000 0.584 154 G HN 0.632 nan 8.290 nan 0.000 0.240 155 E N 0.000 120.200 120.200 -0.000 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440