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 3i7d_1_B DATA FIRST_RESID 2 DATA SEQUENCE PKLDLDSIER RIGSVYPGRL NAAXDGRSSL RLGDAGGLSQ FGVNLVRLEP DATA SEQUENCE GAKSSLRHYH XEQDEFVXVT EGALVLVDDQ GEHPXVPGDC AAFPAGDPNG DATA SEQUENCE HQFVNRTDAP ATFLVVGTRT PTETAYYSDX DXXVKQDASG FAFTRKDGSP DATA SEQUENCE LTADQIG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.100 63.100 0.001 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 K N 2.343 122.746 120.400 0.004 0.000 2.416 3 K HA 0.251 4.568 4.320 -0.005 0.000 0.283 3 K C -0.176 176.426 176.600 0.004 0.000 1.037 3 K CA 0.021 56.311 56.287 0.006 0.000 0.995 3 K CB 0.106 32.609 32.500 0.005 0.000 0.938 3 K HN 0.101 nan 8.250 nan 0.000 0.475 4 L N 3.017 124.243 121.223 0.006 0.000 2.418 4 L HA 0.161 4.498 4.340 -0.005 0.000 0.265 4 L C 0.126 176.998 176.870 0.003 0.000 1.143 4 L CA -0.505 54.337 54.840 0.004 0.000 0.809 4 L CB 0.864 42.927 42.059 0.006 0.000 1.124 4 L HN 0.717 nan 8.230 nan 0.000 0.456 5 D N 1.942 122.342 120.400 0.001 0.000 2.454 5 D HA 0.200 4.837 4.640 -0.005 0.000 0.225 5 D C 0.562 176.862 176.300 -0.001 0.000 1.081 5 D CA -0.480 53.520 54.000 0.000 0.000 0.864 5 D CB 1.251 42.050 40.800 -0.000 0.000 1.040 5 D HN 0.188 nan 8.370 nan 0.000 0.517 6 L N 2.906 124.129 121.223 -0.000 0.000 2.131 6 L HA -0.054 4.283 4.340 -0.005 0.000 0.210 6 L C 1.490 178.358 176.870 -0.004 0.000 1.092 6 L CA 1.338 56.176 54.840 -0.003 0.000 0.759 6 L CB -0.530 41.527 42.059 -0.003 0.000 0.903 6 L HN 0.419 nan 8.230 nan 0.000 0.435 7 D N -1.864 118.535 120.400 -0.003 0.000 2.312 7 D HA -0.094 4.543 4.640 -0.005 0.000 0.211 7 D C 2.333 178.630 176.300 -0.004 0.000 0.964 7 D CA 1.113 55.111 54.000 -0.003 0.000 0.877 7 D CB 0.088 40.887 40.800 -0.002 0.000 0.924 7 D HN 0.335 nan 8.370 nan 0.000 0.515 8 S N -0.330 115.368 115.700 -0.003 0.000 2.478 8 S HA 0.039 4.506 4.470 -0.005 0.000 0.222 8 S C 0.919 175.516 174.600 -0.004 0.000 1.008 8 S CA -0.325 57.873 58.200 -0.003 0.000 0.928 8 S CB -0.022 63.176 63.200 -0.003 0.000 0.781 8 S HN 0.062 nan 8.310 nan 0.000 0.518 9 I N 2.719 123.286 120.570 -0.005 0.000 2.588 9 I HA 0.123 4.290 4.170 -0.005 0.000 0.283 9 I C 0.669 176.782 176.117 -0.007 0.000 1.119 9 I CA -0.163 61.134 61.300 -0.006 0.000 1.419 9 I CB 0.540 38.536 38.000 -0.006 0.000 1.394 9 I HN 0.381 nan 8.210 nan 0.000 0.562 10 E N 6.575 126.771 120.200 -0.006 0.000 2.415 10 E HA -0.014 4.333 4.350 -0.005 0.000 0.263 10 E C -0.052 176.543 176.600 -0.009 0.000 0.995 10 E CA -0.377 56.019 56.400 -0.006 0.000 0.915 10 E CB 0.636 30.334 29.700 -0.005 0.000 0.951 10 E HN 0.387 nan 8.360 nan 0.000 0.449 11 R N 4.142 124.636 120.500 -0.010 0.000 2.234 11 R HA 0.208 4.545 4.340 -0.005 0.000 0.324 11 R C -0.585 175.708 176.300 -0.012 0.000 1.054 11 R CA -0.358 55.734 56.100 -0.013 0.000 0.912 11 R CB 0.559 30.851 30.300 -0.013 0.000 1.030 11 R HN 0.445 nan 8.270 nan 0.000 0.455 12 R N 4.557 125.049 120.500 -0.014 0.000 2.428 12 R HA 0.463 4.800 4.340 -0.005 0.000 0.294 12 R C -0.159 176.133 176.300 -0.012 0.000 1.000 12 R CA -0.417 55.676 56.100 -0.011 0.000 0.960 12 R CB 1.218 31.512 30.300 -0.010 0.000 1.076 12 R HN 0.642 nan 8.270 nan 0.000 0.475 13 I N -1.814 118.750 120.570 -0.011 0.000 3.322 13 I HA 0.883 5.050 4.170 -0.005 0.000 0.313 13 I C 0.336 176.446 176.117 -0.012 0.000 1.129 13 I CA -0.854 60.442 61.300 -0.008 0.000 0.963 13 I CB 1.913 39.911 38.000 -0.004 0.000 1.273 13 I HN 0.702 nan 8.210 nan 0.000 0.473 14 G N 1.694 110.490 108.800 -0.008 0.000 2.693 14 G HA2 0.177 4.135 3.960 -0.005 0.000 0.226 14 G HA3 0.177 4.135 3.960 -0.005 0.000 0.226 14 G C -0.405 174.474 174.900 -0.035 0.000 1.354 14 G CA 0.033 45.123 45.100 -0.017 0.000 0.873 14 G HN 2.065 nan 8.290 nan 0.000 0.562 15 S N -2.935 112.723 115.700 -0.070 0.000 2.643 15 S HA 0.702 5.169 4.470 -0.005 0.000 0.270 15 S C 0.696 175.156 174.600 -0.233 0.000 1.166 15 S CA 0.588 58.689 58.200 -0.165 0.000 0.815 15 S CB 1.274 64.407 63.200 -0.112 0.000 1.139 15 S HN 2.351 nan 8.310 nan 0.000 0.472 16 V N -0.850 118.811 119.914 -0.422 0.000 3.633 16 V HA 0.438 4.555 4.120 -0.005 0.000 0.283 16 V C -0.240 175.568 176.094 -0.476 0.000 1.305 16 V CA -0.033 62.036 62.300 -0.385 0.000 1.153 16 V CB -1.892 29.618 31.823 -0.522 0.000 0.950 16 V HN 0.656 nan 8.190 nan 0.000 0.432 17 Y N 2.865 122.930 120.300 -0.392 0.000 2.397 17 Y HA 0.514 5.062 4.550 -0.002 0.000 0.335 17 Y C -1.823 173.758 175.900 -0.532 0.000 1.213 17 Y CA -2.648 55.050 58.100 -0.671 0.000 1.391 17 Y CB 0.057 38.231 38.460 -0.476 0.000 1.293 17 Y HN 0.177 nan 8.280 nan 0.000 0.557 18 P HA 0.258 nan 4.420 nan 0.000 0.282 18 P C 0.560 177.753 177.300 -0.178 0.000 1.249 18 P CA 0.346 63.282 63.100 -0.274 0.000 0.806 18 P CB 1.454 32.987 31.700 -0.278 0.000 0.984 19 G N 3.748 112.479 108.800 -0.116 0.000 2.596 19 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.295 19 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.295 19 G C 1.157 176.007 174.900 -0.084 0.000 1.240 19 G CA 0.730 45.778 45.100 -0.086 0.000 0.985 19 G HN 0.778 nan 8.290 nan 0.000 0.555 20 R N 0.801 121.253 120.500 -0.080 0.000 2.241 20 R HA 0.106 4.444 4.340 -0.005 0.000 0.224 20 R C 2.526 178.771 176.300 -0.092 0.000 1.101 20 R CA 1.941 57.997 56.100 -0.074 0.000 0.995 20 R CB -0.453 29.806 30.300 -0.068 0.000 0.870 20 R HN 0.540 nan 8.270 nan 0.000 0.463 21 L N 1.123 122.268 121.223 -0.129 0.000 2.217 21 L HA -0.093 4.244 4.340 -0.005 0.000 0.211 21 L C 2.193 179.008 176.870 -0.092 0.000 1.107 21 L CA 1.168 55.902 54.840 -0.176 0.000 0.783 21 L CB -0.675 41.205 42.059 -0.299 0.000 0.919 21 L HN 0.274 nan 8.230 nan 0.000 0.442 22 N N 0.976 119.649 118.700 -0.045 0.000 2.137 22 N HA -0.226 4.511 4.740 -0.005 0.000 0.190 22 N C 1.775 177.289 175.510 0.008 0.000 1.017 22 N CA 1.643 54.697 53.050 0.006 0.000 0.859 22 N CB -0.057 38.411 38.487 -0.032 0.000 1.002 22 N HN 0.302 nan 8.380 nan 0.000 0.428 23 A N -0.037 122.771 122.820 -0.021 0.000 2.070 23 A HA 0.263 4.580 4.320 -0.005 0.000 0.220 23 A C 1.336 178.913 177.584 -0.010 0.000 1.159 23 A CA 1.034 53.062 52.037 -0.015 0.000 0.656 23 A CB -1.024 17.961 19.000 -0.026 0.000 0.800 23 A HN 0.526 nan 8.150 nan 0.000 0.453 27 G N 1.810 110.628 108.800 0.031 0.000 2.195 27 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.246 27 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.246 27 G C 0.393 175.320 174.900 0.045 0.000 0.984 27 G CA 0.181 45.303 45.100 0.035 0.000 0.633 27 G HN 0.567 nan 8.290 nan 0.000 0.525 28 R N 1.029 121.559 120.500 0.051 0.000 2.265 28 R HA 0.608 4.945 4.340 -0.005 0.000 0.319 28 R C 0.246 176.559 176.300 0.022 0.000 1.006 28 R CA 0.491 56.623 56.100 0.053 0.000 0.880 28 R CB 0.798 31.152 30.300 0.090 0.000 1.077 28 R HN 0.501 nan 8.270 nan 0.000 0.454 29 S N 1.708 117.406 115.700 -0.004 0.000 2.661 29 S HA 0.732 5.199 4.470 -0.005 0.000 0.285 29 S C -1.056 173.512 174.600 -0.054 0.000 1.138 29 S CA -0.767 57.420 58.200 -0.020 0.000 0.855 29 S CB 1.963 65.152 63.200 -0.018 0.000 1.136 29 S HN 0.692 nan 8.310 nan 0.000 0.484 30 S N -0.000 115.669 115.700 -0.051 0.000 2.570 30 S HA 0.692 5.159 4.470 -0.005 0.000 0.270 30 S C -1.566 173.006 174.600 -0.048 0.000 1.149 30 S CA -1.051 57.106 58.200 -0.073 0.000 0.837 30 S CB 0.664 63.824 63.200 -0.067 0.000 1.124 30 S HN 0.779 nan 8.310 nan 0.000 0.465 31 L N 1.547 122.739 121.223 -0.052 0.000 2.313 31 L HA 0.567 4.904 4.340 -0.005 0.000 0.283 31 L C 0.218 177.077 176.870 -0.018 0.000 1.013 31 L CA -0.785 54.037 54.840 -0.029 0.000 0.816 31 L CB 1.644 43.686 42.059 -0.028 0.000 1.236 31 L HN 0.655 nan 8.230 nan 0.000 0.419 32 R N 4.015 124.512 120.500 -0.005 0.000 2.612 32 R HA 0.210 4.547 4.340 -0.005 0.000 0.273 32 R C 0.833 177.137 176.300 0.006 0.000 1.376 32 R CA -0.208 55.896 56.100 0.007 0.000 1.171 32 R CB 0.351 30.657 30.300 0.010 0.000 1.151 32 R HN 0.697 nan 8.270 nan 0.000 0.560 33 L N 0.764 121.995 121.223 0.014 0.000 2.109 33 L HA -0.063 4.274 4.340 -0.005 0.000 0.207 33 L C 2.349 179.226 176.870 0.011 0.000 1.086 33 L CA 1.377 56.227 54.840 0.016 0.000 0.760 33 L CB -0.452 41.626 42.059 0.031 0.000 0.910 33 L HN 0.716 nan 8.230 nan 0.000 0.437 34 G N 0.021 108.829 108.800 0.014 0.000 2.404 34 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.215 34 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.215 34 G C 1.123 175.988 174.900 -0.059 0.000 1.174 34 G CA 0.750 45.828 45.100 -0.036 0.000 0.780 34 G HN 0.276 nan 8.290 nan 0.000 0.537 35 D N 1.148 121.528 120.400 -0.033 0.000 2.117 35 D HA -0.040 4.597 4.640 -0.005 0.000 0.197 35 D C 2.821 179.104 176.300 -0.028 0.000 0.987 35 D CA 1.227 55.208 54.000 -0.033 0.000 0.829 35 D CB -0.580 40.212 40.800 -0.014 0.000 0.961 35 D HN 0.289 nan 8.370 nan 0.000 0.460 36 A N 0.537 123.346 122.820 -0.018 0.000 2.024 36 A HA -0.055 4.262 4.320 -0.005 0.000 0.220 36 A C 2.210 179.783 177.584 -0.019 0.000 1.164 36 A CA 1.963 53.991 52.037 -0.014 0.000 0.643 36 A CB -0.741 18.255 19.000 -0.008 0.000 0.806 36 A HN 0.317 nan 8.150 nan 0.000 0.451 37 G N -2.462 106.321 108.800 -0.028 0.000 3.088 37 G HA2 0.388 4.345 3.960 -0.005 0.000 0.217 37 G HA3 0.388 4.345 3.960 -0.005 0.000 0.217 37 G C 1.072 175.943 174.900 -0.048 0.000 1.159 37 G CA 0.463 45.544 45.100 -0.031 0.000 0.760 37 G HN 1.601 nan 8.290 nan 0.000 0.550 38 G N -0.085 108.681 108.800 -0.055 0.000 2.147 38 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.244 38 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.244 38 G C 0.302 175.143 174.900 -0.099 0.000 1.005 38 G CA 0.227 45.289 45.100 -0.063 0.000 0.713 38 G HN 0.472 nan 8.290 nan 0.000 0.515 39 L N 0.302 121.436 121.223 -0.148 0.000 2.375 39 L HA 0.616 4.954 4.340 -0.005 0.000 0.271 39 L C 1.508 178.240 176.870 -0.231 0.000 1.107 39 L CA 0.175 54.861 54.840 -0.256 0.000 0.806 39 L CB 1.576 43.362 42.059 -0.455 0.000 1.146 39 L HN 0.378 nan 8.230 nan 0.000 0.447 40 S N -0.447 115.112 115.700 -0.235 0.000 2.651 40 S HA 0.046 4.513 4.470 -0.005 0.000 0.259 40 S C 1.061 175.585 174.600 -0.126 0.000 1.073 40 S CA -0.483 57.630 58.200 -0.145 0.000 1.090 40 S CB 0.368 63.516 63.200 -0.087 0.000 1.042 40 S HN 0.706 nan 8.310 nan 0.000 0.581 41 Q N 0.480 120.172 119.800 -0.180 0.000 2.302 41 Q HA 0.345 4.682 4.340 -0.005 0.000 0.202 41 Q C -0.256 175.812 176.000 0.114 0.000 0.936 41 Q CA 0.563 56.354 55.803 -0.019 0.000 0.886 41 Q CB 0.204 28.977 28.738 0.059 0.000 0.986 41 Q HN 0.822 nan 8.270 nan 0.000 0.487 42 F N -3.085 116.878 119.950 0.021 0.000 2.645 42 F HA 0.758 5.282 4.527 -0.005 0.000 0.310 42 F C -0.150 175.672 175.800 0.036 0.000 1.102 42 F CA -1.677 56.342 58.000 0.031 0.000 0.952 42 F CB 0.630 39.648 39.000 0.031 0.000 1.326 42 F HN -0.226 nan 8.300 nan 0.000 0.456 43 G N 0.457 109.408 108.800 0.253 0.000 2.412 43 G HA2 0.588 4.545 3.960 -0.005 0.000 0.318 43 G HA3 0.588 4.545 3.960 -0.005 0.000 0.318 43 G C -1.798 173.270 174.900 0.281 0.000 1.146 43 G CA -0.999 44.205 45.100 0.173 0.000 0.882 43 G HN 0.713 nan 8.290 nan 0.000 0.501 44 V N 2.793 122.823 119.914 0.193 0.000 2.482 44 V HA 0.392 4.509 4.120 -0.005 0.000 0.295 44 V C -0.936 175.222 176.094 0.106 0.000 1.026 44 V CA -1.143 61.272 62.300 0.191 0.000 0.856 44 V CB 1.401 33.354 31.823 0.217 0.000 1.001 44 V HN 0.716 nan 8.190 nan 0.000 0.424 45 N N 3.703 122.456 118.700 0.088 0.000 2.284 45 N HA 0.535 5.272 4.740 -0.005 0.000 0.300 45 N C -1.228 174.252 175.510 -0.049 0.000 1.047 45 N CA -0.556 52.506 53.050 0.020 0.000 0.821 45 N CB 3.074 41.572 38.487 0.018 0.000 1.337 45 N HN 0.507 nan 8.380 nan 0.000 0.482 46 L N 2.769 123.940 121.223 -0.086 0.000 2.259 46 L HA 0.377 4.714 4.340 -0.005 0.000 0.288 46 L C -0.947 175.768 176.870 -0.257 0.000 1.051 46 L CA -0.518 54.229 54.840 -0.156 0.000 0.824 46 L CB 0.796 42.805 42.059 -0.084 0.000 1.206 46 L HN 0.228 nan 8.230 nan 0.000 0.429 47 V N 5.833 125.428 119.914 -0.533 0.000 2.398 47 V HA 0.525 4.642 4.120 -0.005 0.000 0.286 47 V C 0.110 175.903 176.094 -0.500 0.000 1.026 47 V CA -0.727 61.210 62.300 -0.605 0.000 0.868 47 V CB 1.548 32.743 31.823 -1.046 0.000 0.982 47 V HN 0.684 nan 8.190 nan 0.000 0.443 48 R N 4.888 125.253 120.500 -0.224 0.000 2.387 48 R HA 0.628 4.965 4.340 -0.005 0.000 0.314 48 R C -1.513 174.777 176.300 -0.016 0.000 0.958 48 R CA -0.635 55.406 56.100 -0.098 0.000 0.846 48 R CB 1.049 31.314 30.300 -0.059 0.000 1.147 48 R HN 0.696 nan 8.270 nan 0.000 0.447 49 L N 4.694 125.945 121.223 0.048 0.000 2.298 49 L HA 0.339 4.676 4.340 -0.005 0.000 0.284 49 L C 0.076 176.988 176.870 0.071 0.000 1.013 49 L CA -0.919 53.978 54.840 0.095 0.000 0.824 49 L CB 1.619 43.785 42.059 0.178 0.000 1.221 49 L HN 0.532 nan 8.230 nan 0.000 0.418 50 E N 3.678 123.910 120.200 0.054 0.000 2.409 50 E HA 0.171 4.518 4.350 -0.005 0.000 0.257 50 E C -2.239 174.392 176.600 0.051 0.000 1.150 50 E CA -2.142 54.284 56.400 0.044 0.000 0.942 50 E CB 0.020 29.739 29.700 0.032 0.000 0.979 50 E HN 0.244 nan 8.360 nan 0.000 0.447 51 P HA -0.046 nan 4.420 nan 0.000 0.260 51 P C 0.716 178.040 177.300 0.041 0.000 1.172 51 P CA 1.564 64.689 63.100 0.042 0.000 0.760 51 P CB 0.205 31.924 31.700 0.032 0.000 0.773 52 G N 2.019 110.847 108.800 0.046 0.000 2.241 52 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.244 52 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.244 52 G C 0.506 175.437 174.900 0.052 0.000 0.998 52 G CA 0.052 45.177 45.100 0.041 0.000 0.621 52 G HN 0.846 nan 8.290 nan 0.000 0.519 53 A N -0.047 122.813 122.820 0.066 0.000 2.346 53 A HA 0.734 5.051 4.320 -0.005 0.000 0.252 53 A C 0.419 178.071 177.584 0.114 0.000 1.089 53 A CA 0.887 52.974 52.037 0.082 0.000 0.797 53 A CB 0.442 19.492 19.000 0.084 0.000 1.047 53 A HN 0.650 nan 8.150 nan 0.000 0.494 54 K N -0.193 120.286 120.400 0.132 0.000 2.443 54 K HA 0.418 4.735 4.320 -0.005 0.000 0.251 54 K C 0.720 177.464 176.600 0.240 0.000 0.972 54 K CA -0.040 56.352 56.287 0.175 0.000 0.833 54 K CB 1.915 34.493 32.500 0.130 0.000 1.317 54 K HN 0.621 nan 8.250 nan 0.000 0.441 55 S N -0.357 115.536 115.700 0.322 0.000 2.453 55 S HA -0.039 4.428 4.470 -0.005 0.000 0.231 55 S C 0.554 175.379 174.600 0.375 0.000 1.005 55 S CA 0.699 59.153 58.200 0.423 0.000 0.949 55 S CB -0.437 63.068 63.200 0.508 0.000 0.774 55 S HN 0.714 nan 8.310 nan 0.000 0.510 56 S N -0.708 115.192 115.700 0.333 0.000 2.688 56 S HA 0.437 4.904 4.470 -0.005 0.000 0.269 56 S C -1.172 173.585 174.600 0.261 0.000 1.060 56 S CA -1.265 57.169 58.200 0.389 0.000 0.844 56 S CB -0.016 63.490 63.200 0.511 0.000 1.095 56 S HN 0.262 nan 8.310 nan 0.000 0.466 57 L N 1.475 122.813 121.223 0.192 0.000 2.397 57 L HA 0.471 4.808 4.340 -0.005 0.000 0.271 57 L C 1.152 178.219 176.870 0.329 0.000 1.148 57 L CA -0.628 54.269 54.840 0.095 0.000 0.825 57 L CB 0.330 42.270 42.059 -0.197 0.000 1.117 57 L HN 0.763 nan 8.230 nan 0.000 0.456 58 R N 3.489 124.096 120.500 0.178 0.000 2.480 58 R HA 0.041 4.378 4.340 -0.005 0.000 0.303 58 R C -0.475 175.873 176.300 0.080 0.000 0.985 58 R CA 0.353 56.497 56.100 0.074 0.000 1.051 58 R CB -0.019 30.293 30.300 0.019 0.000 0.935 58 R HN 0.693 nan 8.270 nan 0.000 0.410 59 H N 2.168 121.080 119.070 -0.264 0.000 2.948 59 H HA 0.287 4.839 4.556 -0.006 0.000 0.315 59 H C -1.732 173.358 175.328 -0.398 0.000 1.360 59 H CA -0.993 54.799 56.048 -0.427 0.000 1.125 59 H CB 0.950 30.223 29.762 -0.815 0.000 1.844 59 H HN 0.565 nan 8.280 nan 0.000 0.529 60 Y N -1.016 119.089 120.300 -0.326 0.000 2.534 60 Y HA 0.552 5.098 4.550 -0.006 0.000 0.345 60 Y C -0.840 175.097 175.900 0.062 0.000 1.031 60 Y CA -1.037 56.997 58.100 -0.110 0.000 1.022 60 Y CB 1.419 39.903 38.460 0.041 0.000 1.292 60 Y HN 0.652 nan 8.280 nan 0.000 0.459 64 Q N 1.897 121.805 119.800 0.179 0.000 2.322 64 Q HA 0.274 4.611 4.340 -0.005 0.000 0.265 64 Q C -1.135 174.917 176.000 0.087 0.000 0.985 64 Q CA -0.664 55.207 55.803 0.113 0.000 0.849 64 Q CB 1.688 30.477 28.738 0.085 0.000 1.274 64 Q HN -0.042 nan 8.270 nan 0.000 0.449 65 D N 2.119 122.569 120.400 0.084 0.000 2.400 65 D HA 0.069 4.706 4.640 -0.005 0.000 0.238 65 D C -0.463 175.887 176.300 0.083 0.000 1.157 65 D CA 0.542 54.595 54.000 0.089 0.000 0.889 65 D CB 0.822 41.661 40.800 0.066 0.000 1.199 65 D HN 0.417 nan 8.370 nan 0.000 0.436 66 E N 0.305 120.593 120.200 0.146 0.000 2.308 66 E HA 0.441 4.788 4.350 -0.005 0.000 0.275 66 E C -1.733 175.042 176.600 0.291 0.000 0.890 66 E CA -0.721 55.803 56.400 0.207 0.000 0.754 66 E CB 1.640 31.468 29.700 0.213 0.000 1.207 66 E HN 0.260 nan 8.360 nan 0.000 0.426 67 F N 4.027 124.042 119.950 0.108 0.000 2.556 67 F HA 0.667 5.192 4.527 -0.004 0.000 0.314 67 F C -1.616 174.249 175.800 0.109 0.000 1.106 67 F CA -0.417 57.611 58.000 0.046 0.000 0.911 67 F CB 1.228 40.209 39.000 -0.031 0.000 1.190 67 F HN 0.295 nan 8.300 nan 0.000 0.448 71 T N -0.870 113.727 114.554 0.072 0.000 3.018 71 T HA 0.357 4.704 4.350 -0.005 0.000 0.246 71 T C 0.264 174.990 174.700 0.044 0.000 1.026 71 T CA 0.865 62.996 62.100 0.052 0.000 1.081 71 T CB 0.542 69.434 68.868 0.041 0.000 0.970 71 T HN 0.984 nan 8.240 nan 0.000 0.475 72 E N -0.024 120.206 120.200 0.050 0.000 2.407 72 E HA 0.505 4.852 4.350 -0.005 0.000 0.279 72 E C 0.112 176.745 176.600 0.056 0.000 1.012 72 E CA -0.704 55.723 56.400 0.044 0.000 0.800 72 E CB 1.186 30.905 29.700 0.032 0.000 1.276 72 E HN 0.501 nan 8.360 nan 0.000 0.452 73 G N 0.398 109.227 108.800 0.050 0.000 2.698 73 G HA2 0.229 4.186 3.960 -0.005 0.000 0.233 73 G HA3 0.229 4.186 3.960 -0.005 0.000 0.233 73 G C -0.535 174.403 174.900 0.063 0.000 1.352 73 G CA -0.113 45.020 45.100 0.055 0.000 0.879 73 G HN 1.329 nan 8.290 nan 0.000 0.567 74 A N -1.007 121.854 122.820 0.069 0.000 2.393 74 A HA 0.865 5.182 4.320 -0.005 0.000 0.306 74 A C -0.279 177.362 177.584 0.096 0.000 1.050 74 A CA -0.366 51.716 52.037 0.075 0.000 0.724 74 A CB 1.396 20.431 19.000 0.058 0.000 1.248 74 A HN 1.302 nan 8.150 nan 0.000 0.424 75 L N 1.260 122.554 121.223 0.119 0.000 2.283 75 L HA 0.715 5.052 4.340 -0.005 0.000 0.259 75 L C -0.888 176.065 176.870 0.139 0.000 1.027 75 L CA -1.201 53.734 54.840 0.158 0.000 0.828 75 L CB 2.329 44.529 42.059 0.236 0.000 1.380 75 L HN 0.431 nan 8.230 nan 0.000 0.425 76 V N 2.235 122.222 119.914 0.123 0.000 2.409 76 V HA 0.312 4.429 4.120 -0.005 0.000 0.291 76 V C -0.505 175.565 176.094 -0.040 0.000 1.020 76 V CA -0.567 61.758 62.300 0.041 0.000 0.848 76 V CB 1.784 33.607 31.823 0.001 0.000 0.990 76 V HN 0.377 nan 8.190 nan 0.000 0.430 77 L N 7.456 128.605 121.223 -0.123 0.000 2.260 77 L HA 0.561 4.898 4.340 -0.005 0.000 0.289 77 L C -0.292 176.458 176.870 -0.201 0.000 1.057 77 L CA 0.283 54.884 54.840 -0.399 0.000 0.811 77 L CB 1.263 43.126 42.059 -0.327 0.000 1.184 77 L HN 0.442 nan 8.230 nan 0.000 0.429 78 V N 5.910 125.685 119.914 -0.232 0.000 2.370 78 V HA 0.554 4.671 4.120 -0.005 0.000 0.279 78 V C -0.269 175.783 176.094 -0.071 0.000 1.029 78 V CA -0.445 61.770 62.300 -0.142 0.000 0.870 78 V CB 1.036 32.791 31.823 -0.112 0.000 0.984 78 V HN 0.947 nan 8.190 nan 0.000 0.451 79 D N 1.924 122.327 120.400 0.006 0.000 2.904 79 D HA 0.273 4.910 4.640 -0.005 0.000 0.290 79 D C 0.461 176.791 176.300 0.050 0.000 1.180 79 D CA -0.603 53.436 54.000 0.065 0.000 1.065 79 D CB 0.567 41.458 40.800 0.151 0.000 1.386 79 D HN 0.155 nan 8.370 nan 0.000 0.599 80 D N -1.034 119.399 120.400 0.055 0.000 2.218 80 D HA -0.096 4.541 4.640 -0.005 0.000 0.204 80 D C 1.293 177.616 176.300 0.039 0.000 0.976 80 D CA 1.271 55.290 54.000 0.031 0.000 0.853 80 D CB -0.032 40.775 40.800 0.012 0.000 0.939 80 D HN 0.282 nan 8.370 nan 0.000 0.481 81 Q N -0.402 119.454 119.800 0.093 0.000 2.403 81 Q HA 0.344 4.681 4.340 -0.005 0.000 0.203 81 Q C 0.970 176.990 176.000 0.033 0.000 0.932 81 Q CA 0.383 56.250 55.803 0.107 0.000 0.945 81 Q CB 0.714 29.565 28.738 0.189 0.000 1.045 81 Q HN 0.266 nan 8.270 nan 0.000 0.511 82 G N 0.138 108.903 108.800 -0.058 0.000 2.445 82 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.212 82 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.212 82 G C -1.157 173.449 174.900 -0.491 0.000 1.217 82 G CA -0.827 44.147 45.100 -0.209 0.000 1.002 82 G HN 0.168 nan 8.290 nan 0.000 0.574 83 E N 1.274 121.160 120.200 -0.523 0.000 2.191 83 E HA 0.562 4.909 4.350 -0.005 0.000 0.278 83 E C -0.987 175.215 176.600 -0.664 0.000 0.972 83 E CA -0.631 55.477 56.400 -0.487 0.000 0.804 83 E CB 1.234 30.800 29.700 -0.223 0.000 1.110 83 E HN 0.503 nan 8.360 nan 0.000 0.394 84 H N 2.850 121.890 119.070 -0.050 0.000 2.823 84 H HA 0.253 4.807 4.556 -0.004 0.000 0.332 84 H C -2.319 172.997 175.328 -0.021 0.000 0.980 84 H CA -2.045 53.980 56.048 -0.039 0.000 1.286 84 H CB 1.337 31.067 29.762 -0.053 0.000 1.541 84 H HN 0.400 nan 8.280 nan 0.000 0.521 88 P HA 0.475 nan 4.420 nan 0.000 0.264 88 P C 0.912 178.234 177.300 0.038 0.000 1.193 88 P CA 2.162 65.287 63.100 0.042 0.000 0.763 88 P CB 0.728 32.452 31.700 0.039 0.000 0.810 89 G N 2.167 110.991 108.800 0.040 0.000 2.234 89 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.235 89 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.235 89 G C 0.021 174.941 174.900 0.033 0.000 0.997 89 G CA -0.352 44.772 45.100 0.040 0.000 0.623 89 G HN 0.495 nan 8.290 nan 0.000 0.514 90 D N 0.695 121.109 120.400 0.024 0.000 2.382 90 D HA 0.538 5.175 4.640 -0.005 0.000 0.245 90 D C 0.392 176.672 176.300 -0.033 0.000 1.120 90 D CA 0.428 54.432 54.000 0.007 0.000 0.890 90 D CB 1.194 42.007 40.800 0.023 0.000 1.201 90 D HN 0.329 nan 8.370 nan 0.000 0.433 91 C N 1.465 120.718 119.300 -0.078 0.000 2.712 91 C HA 0.887 5.344 4.460 -0.005 0.000 0.308 91 C C 0.042 174.858 174.990 -0.290 0.000 1.201 91 C CA -0.640 58.237 59.018 -0.235 0.000 1.554 91 C CB 1.222 28.894 27.740 -0.114 0.000 2.117 91 C HN 0.675 nan 8.230 nan 0.000 0.480 92 A N 1.342 123.863 122.820 -0.499 0.000 2.475 92 A HA 0.962 5.279 4.320 -0.005 0.000 0.301 92 A C -0.878 176.201 177.584 -0.841 0.000 1.059 92 A CA -0.289 51.414 52.037 -0.557 0.000 0.710 92 A CB 1.234 20.011 19.000 -0.371 0.000 1.288 92 A HN 1.534 nan 8.150 nan 0.000 0.408 93 A N 0.889 123.204 122.820 -0.841 0.000 2.355 93 A HA 0.815 5.132 4.320 -0.005 0.000 0.317 93 A C -1.475 175.555 177.584 -0.923 0.000 1.094 93 A CA -0.381 51.278 52.037 -0.629 0.000 0.764 93 A CB 0.469 19.362 19.000 -0.179 0.000 1.230 93 A HN 0.843 nan 8.150 nan 0.000 0.448 94 F N 2.762 122.651 119.950 -0.100 0.000 2.443 94 F HA 0.396 4.921 4.527 -0.004 0.000 0.369 94 F C -2.433 173.362 175.800 -0.010 0.000 1.090 94 F CA -2.498 55.425 58.000 -0.129 0.000 1.129 94 F CB 1.435 40.232 39.000 -0.338 0.000 1.367 94 F HN 0.263 nan 8.300 nan 0.000 0.465 95 P HA 0.149 nan 4.420 nan 0.000 0.268 95 P C -0.189 177.208 177.300 0.163 0.000 1.205 95 P CA -0.255 62.908 63.100 0.104 0.000 0.771 95 P CB 0.737 32.471 31.700 0.055 0.000 0.858 96 A N 2.921 125.833 122.820 0.154 0.000 2.567 96 A HA 0.390 4.707 4.320 -0.005 0.000 0.240 96 A C 1.600 179.297 177.584 0.189 0.000 1.053 96 A CA 0.934 53.086 52.037 0.192 0.000 0.755 96 A CB -1.442 17.649 19.000 0.151 0.000 0.978 96 A HN 0.886 nan 8.150 nan 0.000 0.507 97 G N 1.768 110.726 108.800 0.263 0.000 2.268 97 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.240 97 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.240 97 G C 0.201 175.199 174.900 0.163 0.000 1.010 97 G CA 0.489 45.736 45.100 0.245 0.000 0.618 97 G HN 1.082 nan 8.290 nan 0.000 0.516 98 D N 2.653 123.116 120.400 0.106 0.000 2.363 98 D HA 0.395 5.032 4.640 -0.005 0.000 0.263 98 D C -1.461 174.673 176.300 -0.277 0.000 1.258 98 D CA -1.479 52.506 54.000 -0.026 0.000 0.907 98 D CB 1.042 41.856 40.800 0.023 0.000 1.107 98 D HN 0.238 nan 8.370 nan 0.000 0.495 99 P HA 0.128 nan 4.420 nan 0.000 0.220 99 P C -0.914 175.941 177.300 -0.742 0.000 1.806 99 P CA -0.380 61.938 63.100 -1.303 0.000 0.976 99 P CB -0.324 30.966 31.700 -0.684 0.000 1.952 100 N N 1.079 119.503 118.700 -0.459 0.000 2.573 100 N HA 0.352 5.089 4.740 -0.005 0.000 0.262 100 N C -0.051 175.493 175.510 0.057 0.000 1.029 100 N CA -0.433 52.546 53.050 -0.117 0.000 0.882 100 N CB 0.751 39.231 38.487 -0.011 0.000 1.204 100 N HN 0.058 nan 8.380 nan 0.000 0.519 101 G N 1.869 110.710 108.800 0.068 0.000 2.398 101 G HA2 0.353 4.310 3.960 -0.005 0.000 0.246 101 G HA3 0.353 4.310 3.960 -0.005 0.000 0.246 101 G C -0.598 174.260 174.900 -0.070 0.000 1.289 101 G CA 0.049 45.163 45.100 0.024 0.000 0.869 101 G HN 0.850 nan 8.290 nan 0.000 0.543 102 H N -1.127 117.785 119.070 -0.263 0.000 2.895 102 H HA 0.751 5.305 4.556 -0.005 0.000 0.373 102 H C -0.324 174.788 175.328 -0.361 0.000 1.174 102 H CA -1.144 54.684 56.048 -0.366 0.000 1.144 102 H CB 1.609 30.990 29.762 -0.635 0.000 1.793 102 H HN 0.625 nan 8.280 nan 0.000 0.551 103 Q N 1.002 120.676 119.800 -0.211 0.000 2.534 103 Q HA 0.487 4.824 4.340 -0.005 0.000 0.290 103 Q C -1.909 173.942 176.000 -0.247 0.000 0.991 103 Q CA -1.043 54.708 55.803 -0.087 0.000 0.783 103 Q CB 2.022 30.768 28.738 0.013 0.000 1.470 103 Q HN 0.473 nan 8.270 nan 0.000 0.406 104 F N 0.322 120.250 119.950 -0.036 0.000 2.469 104 F HA 0.657 5.181 4.527 -0.005 0.000 0.332 104 F C -0.515 175.293 175.800 0.014 0.000 1.103 104 F CA -0.808 57.154 58.000 -0.063 0.000 0.979 104 F CB 2.302 41.150 39.000 -0.253 0.000 1.137 104 F HN 0.327 nan 8.300 nan 0.000 0.463 105 V N 2.386 122.397 119.914 0.162 0.000 2.604 105 V HA 0.352 4.469 4.120 -0.005 0.000 0.305 105 V C -0.626 175.547 176.094 0.131 0.000 1.043 105 V CA -1.028 61.348 62.300 0.126 0.000 0.888 105 V CB 1.928 33.787 31.823 0.060 0.000 0.995 105 V HN 0.646 nan 8.190 nan 0.000 0.429 106 N N 3.399 122.174 118.700 0.125 0.000 2.469 106 N HA 0.270 5.007 4.740 -0.005 0.000 0.239 106 N C 0.677 176.230 175.510 0.070 0.000 1.053 106 N CA -0.123 52.990 53.050 0.105 0.000 0.937 106 N CB 0.605 39.158 38.487 0.110 0.000 1.163 106 N HN 0.539 nan 8.380 nan 0.000 0.509 107 R N 0.607 121.142 120.500 0.058 0.000 2.334 107 R HA 0.062 4.399 4.340 -0.005 0.000 0.216 107 R C 0.621 176.943 176.300 0.036 0.000 0.905 107 R CA 0.132 56.256 56.100 0.039 0.000 1.064 107 R CB 0.175 30.492 30.300 0.028 0.000 1.046 107 R HN 0.599 nan 8.270 nan 0.000 0.508 108 T N -2.587 111.992 114.554 0.043 0.000 2.824 108 T HA 0.079 4.426 4.350 -0.005 0.000 0.277 108 T C 0.627 175.347 174.700 0.034 0.000 0.975 108 T CA -0.610 61.512 62.100 0.037 0.000 0.966 108 T CB 1.506 70.399 68.868 0.042 0.000 1.054 108 T HN -0.133 nan 8.240 nan 0.000 0.533 109 D N -0.483 119.934 120.400 0.028 0.000 2.340 109 D HA 0.409 5.046 4.640 -0.005 0.000 0.217 109 D C 0.275 176.590 176.300 0.026 0.000 1.081 109 D CA -0.144 53.871 54.000 0.025 0.000 0.842 109 D CB -0.178 40.633 40.800 0.020 0.000 0.934 109 D HN 0.839 nan 8.370 nan 0.000 0.511 110 A N 0.158 122.997 122.820 0.031 0.000 2.386 110 A HA 0.726 5.043 4.320 -0.005 0.000 0.308 110 A C -2.640 174.966 177.584 0.037 0.000 1.128 110 A CA -1.544 50.511 52.037 0.030 0.000 0.789 110 A CB 1.026 20.043 19.000 0.028 0.000 1.325 110 A HN -0.027 nan 8.150 nan 0.000 0.437 111 P HA 0.441 nan 4.420 nan 0.000 0.272 111 P C -0.671 176.658 177.300 0.049 0.000 1.230 111 P CA 0.139 63.263 63.100 0.039 0.000 0.788 111 P CB 0.949 32.666 31.700 0.027 0.000 0.949 112 A N 1.223 124.083 122.820 0.065 0.000 2.475 112 A HA 0.755 5.072 4.320 -0.005 0.000 0.301 112 A C -0.775 176.859 177.584 0.083 0.000 1.059 112 A CA -0.333 51.754 52.037 0.083 0.000 0.710 112 A CB 1.140 20.209 19.000 0.115 0.000 1.288 112 A HN 0.424 nan 8.150 nan 0.000 0.408 113 T N 1.453 116.049 114.554 0.070 0.000 2.893 113 T HA 0.765 5.112 4.350 -0.005 0.000 0.291 113 T C -0.941 173.805 174.700 0.078 0.000 1.028 113 T CA -0.168 61.937 62.100 0.008 0.000 0.995 113 T CB 0.998 69.844 68.868 -0.036 0.000 1.051 113 T HN 0.992 nan 8.240 nan 0.000 0.470 114 F N 0.632 120.539 119.950 -0.072 0.000 2.613 114 F HA 0.822 5.346 4.527 -0.005 0.000 0.310 114 F C -1.749 174.006 175.800 -0.076 0.000 1.085 114 F CA -1.646 56.283 58.000 -0.119 0.000 0.945 114 F CB 0.940 39.773 39.000 -0.279 0.000 1.298 114 F HN 0.418 nan 8.300 nan 0.000 0.455 115 L N 3.547 124.843 121.223 0.122 0.000 2.276 115 L HA 0.752 5.089 4.340 -0.005 0.000 0.286 115 L C -1.074 175.943 176.870 0.245 0.000 1.061 115 L CA -0.601 54.304 54.840 0.107 0.000 0.807 115 L CB 1.384 43.522 42.059 0.131 0.000 1.177 115 L HN 0.762 nan 8.230 nan 0.000 0.429 116 V N 6.498 126.544 119.914 0.220 0.000 2.487 116 V HA 0.646 4.763 4.120 -0.005 0.000 0.298 116 V C -1.036 175.205 176.094 0.246 0.000 1.028 116 V CA -0.435 62.038 62.300 0.288 0.000 0.860 116 V CB 2.176 34.237 31.823 0.396 0.000 0.991 116 V HN 0.520 nan 8.190 nan 0.000 0.427 117 V N 5.887 125.966 119.914 0.274 0.000 2.459 117 V HA 0.915 5.032 4.120 -0.005 0.000 0.295 117 V C 0.543 176.760 176.094 0.205 0.000 1.029 117 V CA 0.093 62.533 62.300 0.233 0.000 0.874 117 V CB 1.512 33.423 31.823 0.146 0.000 0.985 117 V HN 1.092 nan 8.190 nan 0.000 0.438 118 G N 1.687 110.607 108.800 0.200 0.000 2.719 118 G HA2 0.540 4.498 3.960 -0.005 0.000 0.298 118 G HA3 0.540 4.498 3.960 -0.005 0.000 0.298 118 G C -0.498 174.509 174.900 0.179 0.000 1.433 118 G CA -0.507 44.680 45.100 0.145 0.000 1.034 118 G HN 0.570 nan 8.290 nan 0.000 0.517 119 T N 2.694 117.330 114.554 0.138 0.000 2.946 119 T HA 0.130 4.478 4.350 -0.005 0.000 0.311 119 T C 0.463 175.249 174.700 0.143 0.000 1.063 119 T CA 0.109 62.306 62.100 0.162 0.000 1.139 119 T CB 0.485 69.419 68.868 0.111 0.000 0.994 119 T HN 0.303 nan 8.240 nan 0.000 0.547 120 R N 2.785 123.368 120.500 0.139 0.000 2.254 120 R HA 0.442 4.779 4.340 -0.005 0.000 0.318 120 R C 0.413 176.750 176.300 0.062 0.000 1.031 120 R CA -0.353 55.797 56.100 0.084 0.000 0.905 120 R CB 0.936 31.267 30.300 0.052 0.000 1.050 120 R HN 0.891 nan 8.270 nan 0.000 0.456 121 T N -0.525 114.056 114.554 0.044 0.000 2.906 121 T HA 0.399 4.746 4.350 -0.005 0.000 0.295 121 T C -1.872 172.827 174.700 -0.001 0.000 1.061 121 T CA -1.654 60.464 62.100 0.029 0.000 1.000 121 T CB 2.163 71.056 68.868 0.041 0.000 1.103 121 T HN 0.151 nan 8.240 nan 0.000 0.486 122 P HA 0.053 nan 4.420 nan 0.000 0.215 122 P C 0.721 177.991 177.300 -0.050 0.000 1.153 122 P CA 1.145 64.229 63.100 -0.028 0.000 0.853 122 P CB -0.118 31.570 31.700 -0.019 0.000 0.788 123 T N -3.493 111.037 114.554 -0.039 0.000 2.916 123 T HA 0.712 5.059 4.350 -0.005 0.000 0.292 123 T C -1.007 173.665 174.700 -0.046 0.000 1.055 123 T CA -0.707 61.356 62.100 -0.061 0.000 1.009 123 T CB 2.984 71.821 68.868 -0.052 0.000 1.118 123 T HN -0.109 nan 8.240 nan 0.000 0.497 124 E N -0.146 120.005 120.200 -0.081 0.000 2.392 124 E HA 0.596 4.943 4.350 -0.005 0.000 0.279 124 E C -1.698 174.824 176.600 -0.131 0.000 0.964 124 E CA -0.509 55.857 56.400 -0.057 0.000 0.777 124 E CB 2.268 31.967 29.700 -0.002 0.000 1.249 124 E HN 0.784 nan 8.360 nan 0.000 0.449 125 T N 1.678 116.141 114.554 -0.152 0.000 2.841 125 T HA 0.834 5.181 4.350 -0.005 0.000 0.285 125 T C -1.052 173.382 174.700 -0.444 0.000 0.991 125 T CA -0.405 61.509 62.100 -0.309 0.000 0.966 125 T CB 1.409 70.088 68.868 -0.315 0.000 0.962 125 T HN 0.583 nan 8.240 nan 0.000 0.438 126 A N 2.893 125.358 122.820 -0.592 0.000 2.350 126 A HA 0.818 5.135 4.320 -0.005 0.000 0.324 126 A C -1.528 175.516 177.584 -0.901 0.000 1.118 126 A CA -0.720 50.880 52.037 -0.729 0.000 0.783 126 A CB 0.749 19.295 19.000 -0.757 0.000 1.236 126 A HN 0.801 nan 8.150 nan 0.000 0.457 127 Y N 0.374 120.253 120.300 -0.702 0.000 2.360 127 Y HA 0.484 5.030 4.550 -0.006 0.000 0.337 127 Y C -0.706 174.887 175.900 -0.512 0.000 1.039 127 Y CA -0.158 57.631 58.100 -0.518 0.000 1.109 127 Y CB 1.245 39.405 38.460 -0.500 0.000 1.201 127 Y HN 0.596 nan 8.280 nan 0.000 0.458 128 Y N 0.871 121.223 120.300 0.087 0.000 2.327 128 Y HA 0.169 4.716 4.550 -0.005 0.000 0.336 128 Y C 1.276 177.239 175.900 0.105 0.000 1.035 128 Y CA 0.002 58.160 58.100 0.096 0.000 1.165 128 Y CB 1.559 40.064 38.460 0.076 0.000 1.181 128 Y HN 0.691 nan 8.280 nan 0.000 0.494 129 S N 0.916 116.728 115.700 0.186 0.000 2.414 129 S HA -0.066 4.401 4.470 -0.005 0.000 0.227 129 S C 0.116 174.784 174.600 0.112 0.000 1.022 129 S CA 0.701 58.987 58.200 0.143 0.000 0.958 129 S CB -0.050 63.211 63.200 0.101 0.000 0.797 129 S HN 0.650 nan 8.310 nan 0.000 0.493 136 K N 4.183 124.413 120.400 -0.283 0.000 2.358 136 K HA 0.566 4.883 4.320 -0.005 0.000 0.260 136 K C -0.960 175.489 176.600 -0.251 0.000 0.956 136 K CA -0.524 55.626 56.287 -0.228 0.000 0.834 136 K CB 2.054 34.459 32.500 -0.159 0.000 1.102 136 K HN 0.720 nan 8.250 nan 0.000 0.431 137 Q N 3.185 122.811 119.800 -0.290 0.000 2.282 137 Q HA 0.174 4.511 4.340 -0.005 0.000 0.260 137 Q C -1.233 174.576 176.000 -0.319 0.000 0.964 137 Q CA -0.509 55.014 55.803 -0.466 0.000 0.880 137 Q CB 1.268 29.656 28.738 -0.584 0.000 1.286 137 Q HN 0.728 nan 8.270 nan 0.000 0.445 138 D N 1.862 122.072 120.400 -0.317 0.000 2.837 138 D HA 0.332 4.969 4.640 -0.005 0.000 0.294 138 D C 0.105 176.281 176.300 -0.207 0.000 1.158 138 D CA -0.176 53.702 54.000 -0.204 0.000 1.073 138 D CB 0.032 40.752 40.800 -0.133 0.000 1.419 138 D HN 0.436 nan 8.370 nan 0.000 0.584 139 A N -0.354 122.388 122.820 -0.130 0.000 2.070 139 A HA -0.036 4.281 4.320 -0.005 0.000 0.220 139 A C 1.857 179.384 177.584 -0.094 0.000 1.159 139 A CA 2.165 54.141 52.037 -0.103 0.000 0.656 139 A CB -1.009 17.953 19.000 -0.064 0.000 0.800 139 A HN 0.606 nan 8.150 nan 0.000 0.453 140 S N -2.061 113.584 115.700 -0.093 0.000 2.562 140 S HA 0.446 4.913 4.470 -0.005 0.000 0.221 140 S C 1.049 175.610 174.600 -0.065 0.000 0.975 140 S CA 0.995 59.158 58.200 -0.061 0.000 0.918 140 S CB -0.305 62.869 63.200 -0.043 0.000 0.772 140 S HN 1.890 nan 8.310 nan 0.000 0.531 141 G N 0.384 109.088 108.800 -0.161 0.000 2.255 141 G HA2 0.162 4.119 3.960 -0.005 0.000 0.216 141 G HA3 0.162 4.119 3.960 -0.005 0.000 0.216 141 G C -1.400 173.278 174.900 -0.370 0.000 1.307 141 G CA -0.773 44.221 45.100 -0.176 0.000 1.162 141 G HN 0.295 nan 8.290 nan 0.000 0.494 142 F N 1.361 121.285 119.950 -0.045 0.000 2.493 142 F HA 0.746 5.271 4.527 -0.004 0.000 0.329 142 F C 0.653 176.394 175.800 -0.098 0.000 1.126 142 F CA -0.065 57.855 58.000 -0.134 0.000 0.937 142 F CB 2.522 41.438 39.000 -0.140 0.000 1.146 142 F HN 0.850 nan 8.300 nan 0.000 0.442 143 A N 4.333 127.130 122.820 -0.039 0.000 2.277 143 A HA 0.685 5.002 4.320 -0.005 0.000 0.318 143 A C -1.215 176.320 177.584 -0.082 0.000 1.339 143 A CA -0.408 51.631 52.037 0.003 0.000 0.875 143 A CB -0.297 18.692 19.000 -0.018 0.000 1.158 143 A HN 0.577 nan 8.150 nan 0.000 0.514 144 F N 2.170 122.151 119.950 0.051 0.000 2.410 144 F HA 0.562 5.087 4.527 -0.004 0.000 0.348 144 F C 1.258 177.065 175.800 0.012 0.000 1.106 144 F CA 0.684 58.700 58.000 0.026 0.000 1.163 144 F CB 1.948 40.945 39.000 -0.005 0.000 1.129 144 F HN 0.654 nan 8.300 nan 0.000 0.516 145 T N 0.655 115.310 114.554 0.169 0.000 2.787 145 T HA 0.579 4.926 4.350 -0.005 0.000 0.297 145 T C -0.326 174.438 174.700 0.106 0.000 1.221 145 T CA -1.366 60.799 62.100 0.109 0.000 1.006 145 T CB 1.344 70.251 68.868 0.065 0.000 1.328 145 T HN 0.507 nan 8.240 nan 0.000 0.509 146 R N 0.445 120.994 120.500 0.082 0.000 2.726 146 R HA 0.349 4.686 4.340 -0.005 0.000 0.272 146 R C 1.308 177.669 176.300 0.101 0.000 1.097 146 R CA -0.605 55.545 56.100 0.084 0.000 1.198 146 R CB 0.393 30.729 30.300 0.061 0.000 1.114 146 R HN 0.670 nan 8.270 nan 0.000 0.550 147 K N 0.910 121.381 120.400 0.118 0.000 2.362 147 K HA -0.122 4.195 4.320 -0.005 0.000 0.200 147 K C 0.856 177.527 176.600 0.119 0.000 1.046 147 K CA 1.378 57.758 56.287 0.155 0.000 0.952 147 K CB 0.006 32.600 32.500 0.156 0.000 0.753 147 K HN 0.581 nan 8.250 nan 0.000 0.466 148 D N -0.686 119.763 120.400 0.081 0.000 2.328 148 D HA 0.009 4.646 4.640 -0.005 0.000 0.226 148 D C 1.106 177.440 176.300 0.056 0.000 1.066 148 D CA 0.706 54.743 54.000 0.062 0.000 0.861 148 D CB 0.194 41.021 40.800 0.045 0.000 0.912 148 D HN 0.226 nan 8.370 nan 0.000 0.521 149 G N 0.185 109.022 108.800 0.061 0.000 2.234 149 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.260 149 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.260 149 G C 0.511 175.435 174.900 0.040 0.000 0.987 149 G CA 0.556 45.683 45.100 0.046 0.000 0.625 149 G HN 0.818 nan 8.290 nan 0.000 0.532 150 S N 0.743 116.468 115.700 0.040 0.000 2.600 150 S HA 0.624 5.091 4.470 -0.005 0.000 0.265 150 S C -2.151 172.472 174.600 0.039 0.000 1.325 150 S CA -1.032 57.188 58.200 0.034 0.000 1.002 150 S CB 1.603 64.821 63.200 0.030 0.000 0.921 150 S HN 0.197 nan 8.310 nan 0.000 0.554 151 P HA 0.227 nan 4.420 nan 0.000 0.271 151 P C -0.515 176.805 177.300 0.033 0.000 1.218 151 P CA -0.398 62.724 63.100 0.036 0.000 0.780 151 P CB 0.244 31.960 31.700 0.027 0.000 0.901 152 L N 1.568 122.813 121.223 0.037 0.000 2.483 152 L HA 0.162 4.499 4.340 -0.005 0.000 0.276 152 L C 1.367 178.241 176.870 0.006 0.000 1.213 152 L CA 0.398 55.249 54.840 0.020 0.000 0.843 152 L CB -0.138 41.927 42.059 0.010 0.000 1.107 152 L HN 0.472 nan 8.230 nan 0.000 0.487 153 T N -0.807 113.746 114.554 -0.002 0.000 2.936 153 T HA 0.527 4.875 4.350 -0.005 0.000 0.282 153 T C 0.991 175.682 174.700 -0.015 0.000 1.003 153 T CA -0.272 61.825 62.100 -0.005 0.000 1.005 153 T CB 1.726 70.593 68.868 -0.003 0.000 1.097 153 T HN 0.591 nan 8.240 nan 0.000 0.532 154 A N 0.817 123.629 122.820 -0.014 0.000 1.908 154 A HA -0.078 4.239 4.320 -0.005 0.000 0.218 154 A C 1.940 179.511 177.584 -0.022 0.000 1.181 154 A CA 1.835 53.861 52.037 -0.019 0.000 0.627 154 A CB -1.201 17.790 19.000 -0.014 0.000 0.818 154 A HN 0.897 nan 8.150 nan 0.000 0.445 155 D N -0.567 119.822 120.400 -0.017 0.000 2.182 155 D HA -0.155 4.482 4.640 -0.005 0.000 0.201 155 D C 2.179 178.464 176.300 -0.025 0.000 0.986 155 D CA 1.497 55.486 54.000 -0.018 0.000 0.847 155 D CB -0.243 40.549 40.800 -0.012 0.000 0.942 155 D HN 0.667 nan 8.370 nan 0.000 0.467 156 Q N -0.637 119.146 119.800 -0.028 0.000 2.089 156 Q HA 0.083 4.420 4.340 -0.005 0.000 0.195 156 Q C 1.975 177.939 176.000 -0.060 0.000 0.963 156 Q CA 0.741 56.520 55.803 -0.040 0.000 0.834 156 Q CB 0.361 29.079 28.738 -0.034 0.000 0.906 156 Q HN 0.431 nan 8.270 nan 0.000 0.452 157 I N -4.504 116.030 120.570 -0.059 0.000 4.147 157 I HA 0.507 4.674 4.170 -0.005 0.000 0.329 157 I C 0.542 176.621 176.117 -0.063 0.000 1.424 157 I CA -0.113 61.140 61.300 -0.078 0.000 1.127 157 I CB 0.790 38.734 38.000 -0.094 0.000 1.128 157 I HN 0.114 nan 8.210 nan 0.000 0.417 158 G N 0.000 108.772 108.800 -0.047 0.000 5.446 158 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 158 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 158 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925