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 2vbt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKLMIIEGE VVSGLGEGRY FLSLPPYKEI FKKILGFEPY EGTLNLKLDR DATA SEQUENCE EFDINKFKYI ETEDFEFNGK RFFGVKVLPI KILIGNKKID GAIVVPKKTY DATA SEQUENCE HSSEIIEIIA PMKLREQFNL KDGDVIKILI KGDKDE 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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 V N 3.892 123.817 119.914 0.018 0.000 2.352 2 V HA 0.291 4.414 4.120 0.003 0.000 0.253 2 V C 0.550 176.662 176.094 0.030 0.000 1.083 2 V CA -0.474 61.841 62.300 0.025 0.000 0.993 2 V CB 0.104 31.942 31.823 0.025 0.000 1.111 2 V HN 0.863 nan 8.190 nan 0.000 0.490 3 K N 5.678 126.099 120.400 0.035 0.000 2.258 3 K HA 0.619 4.941 4.320 0.003 0.000 0.284 3 K C -0.545 176.092 176.600 0.062 0.000 1.051 3 K CA -0.267 56.045 56.287 0.042 0.000 0.923 3 K CB 1.274 33.795 32.500 0.035 0.000 1.046 3 K HN 0.497 nan 8.250 nan 0.000 0.474 4 L N 2.550 123.809 121.223 0.060 0.000 2.335 4 L HA 0.655 4.998 4.340 0.003 0.000 0.268 4 L C -0.377 176.546 176.870 0.088 0.000 1.016 4 L CA -1.237 53.647 54.840 0.074 0.000 0.805 4 L CB 1.406 43.498 42.059 0.054 0.000 1.311 4 L HN 0.652 nan 8.230 nan 0.000 0.456 5 M N 1.830 121.490 119.600 0.100 0.000 2.298 5 M HA 0.466 4.948 4.480 0.003 0.000 0.255 5 M C -2.166 174.188 176.300 0.089 0.000 1.021 5 M CA -0.103 55.265 55.300 0.113 0.000 0.968 5 M CB 1.576 34.290 32.600 0.190 0.000 2.037 5 M HN 0.376 nan 8.290 nan 0.000 0.478 6 I N 5.941 126.550 120.570 0.065 0.000 2.354 6 I HA 0.533 4.705 4.170 0.003 0.000 0.292 6 I C -0.741 175.403 176.117 0.044 0.000 0.989 6 I CA -0.761 60.564 61.300 0.041 0.000 1.188 6 I CB 1.628 39.642 38.000 0.022 0.000 1.342 6 I HN 0.699 nan 8.210 nan 0.000 0.457 7 I N 5.113 125.702 120.570 0.032 0.000 2.569 7 I HA 0.342 4.514 4.170 0.003 0.000 0.296 7 I C -0.235 175.880 176.117 -0.003 0.000 1.028 7 I CA -0.651 60.669 61.300 0.033 0.000 1.082 7 I CB 2.519 40.551 38.000 0.054 0.000 1.264 7 I HN 0.572 nan 8.210 nan 0.000 0.429 8 E N 2.423 122.622 120.200 -0.003 0.000 2.242 8 E HA 0.665 5.017 4.350 0.003 0.000 0.275 8 E C -0.372 176.208 176.600 -0.034 0.000 1.002 8 E CA -0.579 55.807 56.400 -0.022 0.000 0.841 8 E CB 2.095 31.787 29.700 -0.014 0.000 1.109 8 E HN 0.760 nan 8.360 nan 0.000 0.394 9 G N 1.536 110.305 108.800 -0.052 0.000 2.740 9 G HA2 0.238 4.200 3.960 0.003 0.000 0.296 9 G HA3 0.238 4.200 3.960 0.003 0.000 0.296 9 G C -1.353 173.510 174.900 -0.061 0.000 1.439 9 G CA -0.531 44.529 45.100 -0.065 0.000 1.066 9 G HN 0.447 nan 8.290 nan 0.000 0.527 10 E N 1.928 122.097 120.200 -0.053 0.000 2.167 10 E HA 0.376 4.728 4.350 0.003 0.000 0.284 10 E C 0.083 176.650 176.600 -0.054 0.000 1.016 10 E CA -0.545 55.828 56.400 -0.046 0.000 0.817 10 E CB 1.289 30.970 29.700 -0.032 0.000 1.080 10 E HN 0.219 nan 8.360 nan 0.000 0.397 11 V N 5.721 125.603 119.914 -0.053 0.000 2.493 11 V HA 0.050 4.172 4.120 0.003 0.000 0.292 11 V C 0.421 176.490 176.094 -0.042 0.000 1.016 11 V CA 0.160 62.428 62.300 -0.054 0.000 1.097 11 V CB 0.199 31.991 31.823 -0.050 0.000 0.947 11 V HN 0.496 nan 8.190 nan 0.000 0.479 12 V N 2.398 122.285 119.914 -0.044 0.000 3.102 12 V HA 0.800 4.922 4.120 0.003 0.000 0.312 12 V C -0.247 175.833 176.094 -0.023 0.000 1.135 12 V CA -0.614 61.667 62.300 -0.031 0.000 1.022 12 V CB 2.373 34.177 31.823 -0.032 0.000 1.056 12 V HN 0.620 nan 8.190 nan 0.000 0.436 13 S N 0.570 116.265 115.700 -0.009 0.000 2.565 13 S HA 0.900 5.372 4.470 0.003 0.000 0.290 13 S C 0.256 174.866 174.600 0.017 0.000 1.150 13 S CA 0.184 58.385 58.200 0.003 0.000 1.058 13 S CB 1.438 64.640 63.200 0.004 0.000 1.032 13 S HN 1.457 nan 8.310 nan 0.000 0.510 14 G N 0.586 109.404 108.800 0.031 0.000 3.251 14 G HA2 0.484 4.446 3.960 0.003 0.000 0.248 14 G HA3 0.484 4.446 3.960 0.003 0.000 0.248 14 G C -0.005 174.925 174.900 0.051 0.000 1.320 14 G CA -0.623 44.511 45.100 0.058 0.000 0.982 14 G HN 0.537 nan 8.290 nan 0.000 0.575 15 L N 0.811 122.073 121.223 0.065 0.000 2.610 15 L HA 0.183 4.525 4.340 0.003 0.000 0.232 15 L C 2.078 178.976 176.870 0.046 0.000 1.149 15 L CA 1.538 56.398 54.840 0.032 0.000 0.872 15 L CB -1.113 40.949 42.059 0.006 0.000 0.992 15 L HN 1.199 nan 8.230 nan 0.000 0.447 16 G N 0.105 108.947 108.800 0.070 0.000 2.149 16 G HA2 -0.319 3.643 3.960 0.003 0.000 0.235 16 G HA3 -0.319 3.643 3.960 0.003 0.000 0.235 16 G C 0.935 175.900 174.900 0.110 0.000 1.018 16 G CA 0.669 45.814 45.100 0.076 0.000 0.728 16 G HN 0.324 nan 8.290 nan 0.000 0.508 17 E N 0.028 120.315 120.200 0.144 0.000 2.051 17 E HA 0.138 4.490 4.350 0.003 0.000 0.189 17 E C 2.700 179.460 176.600 0.267 0.000 0.979 17 E CA 2.008 58.538 56.400 0.218 0.000 0.803 17 E CB -0.803 29.041 29.700 0.240 0.000 0.761 17 E HN 0.528 nan 8.360 nan 0.000 0.451 18 G N 1.542 110.450 108.800 0.181 0.000 2.440 18 G HA2 -0.354 3.608 3.960 0.003 0.000 0.218 18 G HA3 -0.354 3.608 3.960 0.003 0.000 0.218 18 G C 1.545 176.292 174.900 -0.255 0.000 1.154 18 G CA 1.214 46.303 45.100 -0.018 0.000 0.767 18 G HN 0.354 nan 8.290 nan 0.000 0.552 19 R N -0.793 119.652 120.500 -0.092 0.000 2.117 19 R HA -0.205 4.137 4.340 0.003 0.000 0.243 19 R C 2.206 178.418 176.300 -0.147 0.000 1.143 19 R CA 1.713 57.735 56.100 -0.130 0.000 0.968 19 R CB -0.943 29.341 30.300 -0.026 0.000 0.863 19 R HN 0.437 nan 8.270 nan 0.000 0.444 20 Y N 2.283 122.528 120.300 -0.091 0.000 2.084 20 Y HA -0.205 4.347 4.550 0.004 0.000 0.279 20 Y C 2.280 178.139 175.900 -0.068 0.000 1.119 20 Y CA 1.950 60.036 58.100 -0.024 0.000 1.101 20 Y CB -0.817 37.699 38.460 0.093 0.000 0.989 20 Y HN 0.123 nan 8.280 nan 0.000 0.484 21 F N -0.422 119.406 119.950 -0.203 0.000 2.365 21 F HA -0.025 4.504 4.527 0.003 0.000 0.300 21 F C 1.498 177.041 175.800 -0.428 0.000 1.090 21 F CA 0.996 58.769 58.000 -0.379 0.000 1.408 21 F CB -1.113 37.751 39.000 -0.227 0.000 1.060 21 F HN 0.076 nan 8.300 nan 0.000 0.534 22 L N 0.825 121.402 121.223 -1.077 0.000 2.291 22 L HA -0.122 4.220 4.340 0.003 0.000 0.214 22 L C 2.781 179.416 176.870 -0.391 0.000 1.120 22 L CA 1.127 55.541 54.840 -0.710 0.000 0.799 22 L CB -0.722 40.911 42.059 -0.710 0.000 0.925 22 L HN 0.494 nan 8.230 nan 0.000 0.446 23 S N 0.061 115.500 115.700 -0.434 0.000 2.402 23 S HA -0.049 4.423 4.470 0.003 0.000 0.229 23 S C 0.999 175.407 174.600 -0.320 0.000 1.021 23 S CA 0.066 58.057 58.200 -0.348 0.000 0.974 23 S CB -0.610 62.378 63.200 -0.353 0.000 0.800 23 S HN 0.266 nan 8.310 nan 0.000 0.484 24 L N 2.687 123.679 121.223 -0.385 0.000 2.453 24 L HA 0.235 4.577 4.340 0.003 0.000 0.272 24 L C -1.311 175.293 176.870 -0.443 0.000 1.182 24 L CA -1.487 53.063 54.840 -0.484 0.000 0.858 24 L CB -0.068 41.614 42.059 -0.628 0.000 1.120 24 L HN 0.118 nan 8.230 nan 0.000 0.474 25 P HA 0.033 nan 4.420 nan 0.000 0.229 25 P C -1.655 175.384 177.300 -0.434 0.000 1.160 25 P CA 0.596 63.475 63.100 -0.367 0.000 0.777 25 P CB -0.430 31.130 31.700 -0.234 0.000 0.814 26 P HA -0.095 nan 4.420 nan 0.000 0.226 26 P C 1.414 178.195 177.300 -0.865 0.000 1.161 26 P CA 0.927 63.483 63.100 -0.908 0.000 0.804 26 P CB -0.286 30.545 31.700 -1.448 0.000 0.829 27 Y N 1.619 121.594 120.300 -0.542 0.000 2.114 27 Y HA -0.128 4.424 4.550 0.003 0.000 0.284 27 Y C 2.616 178.453 175.900 -0.106 0.000 1.143 27 Y CA 1.475 59.432 58.100 -0.239 0.000 1.135 27 Y CB -1.168 37.331 38.460 0.065 0.000 0.980 27 Y HN -0.137 nan 8.280 nan 0.000 0.499 28 K N 0.196 120.638 120.400 0.070 0.000 2.059 28 K HA -0.278 4.044 4.320 0.003 0.000 0.212 28 K C 1.937 178.534 176.600 -0.004 0.000 1.050 28 K CA 2.159 58.476 56.287 0.051 0.000 0.927 28 K CB -0.287 32.184 32.500 -0.048 0.000 0.714 28 K HN 0.489 nan 8.250 nan 0.000 0.447 29 E N 0.448 120.580 120.200 -0.115 0.000 2.028 29 E HA -0.182 4.170 4.350 0.003 0.000 0.191 29 E C 2.127 178.667 176.600 -0.099 0.000 0.988 29 E CA 0.971 57.302 56.400 -0.116 0.000 0.799 29 E CB -0.117 29.479 29.700 -0.173 0.000 0.755 29 E HN 0.207 nan 8.360 nan 0.000 0.447 30 I N 0.266 120.739 120.570 -0.162 0.000 2.226 30 I HA -0.263 3.910 4.170 0.003 0.000 0.245 30 I C 1.714 177.742 176.117 -0.150 0.000 1.100 30 I CA 1.186 62.398 61.300 -0.145 0.000 1.374 30 I CB 0.008 37.935 38.000 -0.121 0.000 1.057 30 I HN -0.010 nan 8.210 nan 0.000 0.413 31 F N 0.890 120.841 119.950 0.000 0.000 2.146 31 F HA -0.166 4.363 4.527 0.004 0.000 0.298 31 F C 2.487 178.169 175.800 -0.197 0.000 1.096 31 F CA 1.496 59.437 58.000 -0.100 0.000 1.275 31 F CB -0.967 37.962 39.000 -0.119 0.000 1.008 31 F HN -0.031 nan 8.300 nan 0.000 0.480 32 K N 0.587 121.008 120.400 0.036 0.000 2.032 32 K HA -0.243 4.079 4.320 0.003 0.000 0.209 32 K C 2.334 178.918 176.600 -0.026 0.000 1.048 32 K CA 1.614 57.886 56.287 -0.025 0.000 0.927 32 K CB -0.165 32.334 32.500 -0.001 0.000 0.712 32 K HN 0.093 nan 8.250 nan 0.000 0.441 33 K N 0.664 121.054 120.400 -0.018 0.000 2.026 33 K HA -0.136 4.186 4.320 0.003 0.000 0.208 33 K C 2.064 178.662 176.600 -0.003 0.000 1.048 33 K CA 1.594 57.875 56.287 -0.010 0.000 0.929 33 K CB -0.090 32.403 32.500 -0.013 0.000 0.713 33 K HN 0.160 nan 8.250 nan 0.000 0.439 34 I N 0.716 121.285 120.570 -0.000 0.000 2.286 34 I HA -0.230 3.942 4.170 0.003 0.000 0.245 34 I C 1.887 178.011 176.117 0.012 0.000 1.104 34 I CA 1.008 62.321 61.300 0.022 0.000 1.397 34 I CB 0.069 38.103 38.000 0.058 0.000 1.072 34 I HN 0.153 nan 8.210 nan 0.000 0.417 35 L N -0.472 120.716 121.223 -0.058 0.000 2.638 35 L HA 0.333 4.675 4.340 0.003 0.000 0.232 35 L C 1.493 178.324 176.870 -0.065 0.000 1.099 35 L CA 0.484 55.249 54.840 -0.125 0.000 0.883 35 L CB 0.252 42.032 42.059 -0.466 0.000 1.136 35 L HN 0.416 nan 8.230 nan 0.000 0.492 36 G N 1.314 110.084 108.800 -0.050 0.000 2.148 36 G HA2 -0.323 3.639 3.960 0.003 0.000 0.254 36 G HA3 -0.323 3.639 3.960 0.003 0.000 0.254 36 G C 0.049 175.040 174.900 0.151 0.000 0.981 36 G CA 0.566 45.701 45.100 0.058 0.000 0.670 36 G HN 0.381 nan 8.290 nan 0.000 0.528 37 F N -1.851 118.137 119.950 0.062 0.000 2.685 37 F HA 0.849 5.380 4.527 0.006 0.000 0.315 37 F C -0.562 175.272 175.800 0.056 0.000 1.126 37 F CA -1.998 56.030 58.000 0.047 0.000 0.950 37 F CB 1.243 40.263 39.000 0.033 0.000 1.360 37 F HN 0.050 nan 8.300 nan 0.000 0.469 38 E N 2.496 122.876 120.200 0.299 0.000 2.134 38 E HA 0.458 4.810 4.350 0.003 0.000 0.278 38 E C -2.730 174.063 176.600 0.322 0.000 0.959 38 E CA -2.360 54.145 56.400 0.176 0.000 0.783 38 E CB 1.499 31.262 29.700 0.105 0.000 1.095 38 E HN 0.374 nan 8.360 nan 0.000 0.399 39 P HA 0.042 nan 4.420 nan 0.000 0.277 39 P C -0.999 176.366 177.300 0.109 0.000 1.240 39 P CA -0.317 62.951 63.100 0.280 0.000 0.798 39 P CB 0.283 31.997 31.700 0.024 0.000 0.979 40 Y N 1.521 121.830 120.300 0.016 0.000 2.702 40 Y HA -0.081 4.471 4.550 0.004 0.000 0.336 40 Y C 0.827 176.672 175.900 -0.091 0.000 1.235 40 Y CA 0.441 58.518 58.100 -0.039 0.000 1.492 40 Y CB 0.221 38.654 38.460 -0.044 0.000 1.308 40 Y HN 0.391 nan 8.280 nan 0.000 0.589 41 E N 5.145 124.816 120.200 -0.882 0.000 1.999 41 E HA 0.294 4.646 4.350 0.003 0.000 0.296 41 E C 0.034 176.324 176.600 -0.517 0.000 1.187 41 E CA 0.318 56.334 56.400 -0.640 0.000 1.229 41 E CB -0.532 28.827 29.700 -0.568 0.000 1.131 41 E HN 0.815 nan 8.360 nan 0.000 0.478 42 G N 0.786 109.479 108.800 -0.178 0.000 2.356 42 G HA2 0.296 4.258 3.960 0.003 0.000 0.294 42 G HA3 0.296 4.258 3.960 0.003 0.000 0.294 42 G C -0.883 174.021 174.900 0.008 0.000 1.423 42 G CA -0.729 44.381 45.100 0.017 0.000 0.806 42 G HN 0.141 nan 8.290 nan 0.000 0.527 43 T N -1.746 112.814 114.554 0.010 0.000 2.861 43 T HA 0.623 4.975 4.350 0.003 0.000 0.287 43 T C -0.809 173.893 174.700 0.004 0.000 1.003 43 T CA -0.662 61.437 62.100 -0.001 0.000 0.977 43 T CB 1.886 70.764 68.868 0.017 0.000 0.996 43 T HN 0.957 nan 8.240 nan 0.000 0.448 44 L N 3.491 124.698 121.223 -0.028 0.000 2.278 44 L HA 0.481 4.823 4.340 0.003 0.000 0.287 44 L C -0.660 176.169 176.870 -0.070 0.000 1.072 44 L CA -0.253 54.557 54.840 -0.050 0.000 0.819 44 L CB -0.007 42.007 42.059 -0.075 0.000 1.176 44 L HN 0.645 nan 8.230 nan 0.000 0.435 45 N N 5.894 124.555 118.700 -0.065 0.000 2.529 45 N HA 0.540 5.282 4.740 0.003 0.000 0.278 45 N C -1.107 174.334 175.510 -0.115 0.000 1.146 45 N CA -0.084 52.903 53.050 -0.106 0.000 0.980 45 N CB 1.186 39.618 38.487 -0.091 0.000 1.124 45 N HN 0.526 nan 8.380 nan 0.000 0.458 46 L N 0.811 121.944 121.223 -0.150 0.000 2.410 46 L HA 0.426 4.768 4.340 0.003 0.000 0.270 46 L C 0.075 176.866 176.870 -0.131 0.000 0.983 46 L CA -0.910 53.853 54.840 -0.129 0.000 0.822 46 L CB 2.197 44.172 42.059 -0.140 0.000 1.285 46 L HN 0.384 nan 8.230 nan 0.000 0.409 47 K N 3.644 123.990 120.400 -0.090 0.000 2.234 47 K HA 0.643 4.965 4.320 0.003 0.000 0.282 47 K C -1.133 175.436 176.600 -0.051 0.000 1.039 47 K CA -0.395 55.852 56.287 -0.067 0.000 0.928 47 K CB 0.883 33.359 32.500 -0.040 0.000 1.039 47 K HN 0.498 nan 8.250 nan 0.000 0.470 48 L N 3.020 124.223 121.223 -0.034 0.000 2.332 48 L HA 0.293 4.635 4.340 0.003 0.000 0.269 48 L C 0.851 177.731 176.870 0.017 0.000 1.016 48 L CA -0.754 54.082 54.840 -0.006 0.000 0.809 48 L CB 1.581 43.651 42.059 0.017 0.000 1.280 48 L HN 0.834 nan 8.230 nan 0.000 0.447 49 D N -0.487 119.929 120.400 0.027 0.000 2.348 49 D HA -0.059 4.583 4.640 0.003 0.000 0.216 49 D C 0.454 176.780 176.300 0.043 0.000 0.970 49 D CA 0.346 54.364 54.000 0.030 0.000 0.889 49 D CB 0.269 41.084 40.800 0.025 0.000 0.912 49 D HN 0.492 nan 8.370 nan 0.000 0.524 50 R N -0.608 119.930 120.500 0.064 0.000 2.710 50 R HA 0.259 4.601 4.340 0.003 0.000 0.270 50 R C -1.070 175.295 176.300 0.109 0.000 1.021 50 R CA -0.863 55.282 56.100 0.074 0.000 0.889 50 R CB 0.979 31.319 30.300 0.066 0.000 1.243 50 R HN -0.136 nan 8.270 nan 0.000 0.464 51 E N 1.300 121.558 120.200 0.097 0.000 2.653 51 E HA -0.127 4.225 4.350 0.003 0.000 0.264 51 E C -1.177 175.532 176.600 0.182 0.000 0.949 51 E CA 0.981 57.454 56.400 0.122 0.000 0.953 51 E CB 0.348 30.095 29.700 0.077 0.000 0.925 51 E HN 0.329 nan 8.360 nan 0.000 0.475 52 F N 3.148 123.137 119.950 0.064 0.000 2.449 52 F HA 0.195 4.724 4.527 0.003 0.000 0.342 52 F C -0.607 175.258 175.800 0.108 0.000 1.127 52 F CA -0.834 57.222 58.000 0.094 0.000 0.975 52 F CB 1.219 40.252 39.000 0.055 0.000 1.146 52 F HN 0.186 nan 8.300 nan 0.000 0.444 53 D N 6.535 126.732 120.400 -0.339 0.000 2.453 53 D HA 0.150 4.792 4.640 0.003 0.000 0.238 53 D C 0.840 177.010 176.300 -0.217 0.000 1.088 53 D CA -0.256 53.649 54.000 -0.159 0.000 0.854 53 D CB 1.131 41.880 40.800 -0.085 0.000 1.076 53 D HN 0.742 nan 8.370 nan 0.000 0.533 54 I N 3.633 124.180 120.570 -0.038 0.000 2.423 54 I HA -0.254 3.918 4.170 0.003 0.000 0.254 54 I C 1.228 177.490 176.117 0.241 0.000 1.151 54 I CA 0.813 62.195 61.300 0.138 0.000 1.421 54 I CB 0.164 38.255 38.000 0.153 0.000 1.079 54 I HN 0.338 nan 8.210 nan 0.000 0.431 55 N N 1.243 120.002 118.700 0.098 0.000 2.430 55 N HA -0.192 4.550 4.740 0.003 0.000 0.186 55 N C 1.375 176.962 175.510 0.128 0.000 1.032 55 N CA 0.973 54.143 53.050 0.200 0.000 0.893 55 N CB -0.253 38.295 38.487 0.101 0.000 0.957 55 N HN 0.478 nan 8.380 nan 0.000 0.442 56 K N -0.445 119.939 120.400 -0.025 0.000 2.515 56 K HA 0.018 4.340 4.320 0.003 0.000 0.196 56 K C -0.189 176.101 176.600 -0.516 0.000 1.038 56 K CA 0.536 56.623 56.287 -0.334 0.000 0.967 56 K CB 0.091 32.239 32.500 -0.587 0.000 0.780 56 K HN 0.072 nan 8.250 nan 0.000 0.483 57 F N 0.104 120.090 119.950 0.060 0.000 2.631 57 F HA 0.318 4.847 4.527 0.003 0.000 0.328 57 F C 0.190 176.062 175.800 0.119 0.000 1.067 57 F CA -1.230 56.822 58.000 0.087 0.000 0.969 57 F CB 0.996 40.062 39.000 0.109 0.000 1.332 57 F HN -0.478 nan 8.300 nan 0.000 0.490 58 K N 2.214 122.772 120.400 0.264 0.000 2.127 58 K HA 0.158 4.480 4.320 0.003 0.000 0.261 58 K C -1.104 175.566 176.600 0.116 0.000 1.129 58 K CA -0.261 56.072 56.287 0.077 0.000 0.993 58 K CB -0.230 32.293 32.500 0.038 0.000 1.410 58 K HN 0.512 nan 8.250 nan 0.000 0.380 59 Y N 0.273 120.658 120.300 0.142 0.000 2.340 59 Y HA 0.528 5.079 4.550 0.003 0.000 0.327 59 Y C -0.070 175.888 175.900 0.096 0.000 1.321 59 Y CA -1.308 56.869 58.100 0.128 0.000 1.433 59 Y CB 0.511 39.056 38.460 0.141 0.000 1.373 59 Y HN 0.104 nan 8.280 nan 0.000 0.538 60 I N 1.397 122.172 120.570 0.341 0.000 2.362 60 I HA 0.220 4.393 4.170 0.003 0.000 0.289 60 I C -0.552 175.769 176.117 0.339 0.000 0.994 60 I CA -0.569 60.868 61.300 0.229 0.000 1.158 60 I CB 1.527 39.621 38.000 0.158 0.000 1.315 60 I HN 0.700 nan 8.210 nan 0.000 0.451 61 E N 4.938 125.324 120.200 0.310 0.000 2.200 61 E HA 0.275 4.627 4.350 0.003 0.000 0.283 61 E C -0.270 176.382 176.600 0.087 0.000 1.015 61 E CA -0.520 56.017 56.400 0.229 0.000 0.819 61 E CB 1.036 30.886 29.700 0.250 0.000 1.081 61 E HN 0.641 nan 8.360 nan 0.000 0.397 62 T N 1.092 115.669 114.554 0.038 0.000 2.899 62 T HA 0.223 4.575 4.350 0.003 0.000 0.284 62 T C 0.214 174.796 174.700 -0.198 0.000 1.004 62 T CA -0.928 61.124 62.100 -0.080 0.000 1.043 62 T CB 1.078 69.899 68.868 -0.079 0.000 1.013 62 T HN 0.520 nan 8.240 nan 0.000 0.518 63 E N 1.139 121.099 120.200 -0.400 0.000 2.349 63 E HA 0.313 4.665 4.350 0.003 0.000 0.262 63 E C -1.021 175.141 176.600 -0.730 0.000 1.088 63 E CA -0.959 55.171 56.400 -0.450 0.000 0.899 63 E CB 0.277 29.742 29.700 -0.392 0.000 1.044 63 E HN 0.545 nan 8.360 nan 0.000 0.420 64 D N 0.571 120.696 120.400 -0.457 0.000 2.414 64 D HA 0.187 4.829 4.640 0.003 0.000 0.242 64 D C -1.017 174.984 176.300 -0.498 0.000 1.129 64 D CA 0.281 54.029 54.000 -0.419 0.000 0.885 64 D CB 0.239 40.863 40.800 -0.293 0.000 1.198 64 D HN 0.209 nan 8.370 nan 0.000 0.437 65 F N 0.338 120.247 119.950 -0.069 0.000 2.538 65 F HA 0.368 4.896 4.527 0.003 0.000 0.325 65 F C 0.550 176.387 175.800 0.062 0.000 1.066 65 F CA -1.094 56.883 58.000 -0.038 0.000 0.946 65 F CB 1.460 40.377 39.000 -0.139 0.000 1.199 65 F HN 0.074 nan 8.300 nan 0.000 0.473 66 E N 1.677 122.055 120.200 0.296 0.000 2.129 66 E HA 0.365 4.717 4.350 0.003 0.000 0.268 66 E C -1.861 174.948 176.600 0.348 0.000 0.900 66 E CA -0.305 56.237 56.400 0.236 0.000 0.755 66 E CB 0.627 30.392 29.700 0.110 0.000 1.117 66 E HN 0.371 nan 8.360 nan 0.000 0.410 67 F N 5.419 125.523 119.950 0.257 0.000 2.382 67 F HA 0.354 4.883 4.527 0.004 0.000 0.361 67 F C -0.395 175.518 175.800 0.188 0.000 1.109 67 F CA -1.092 57.038 58.000 0.217 0.000 1.031 67 F CB 0.576 39.731 39.000 0.258 0.000 1.234 67 F HN 0.462 nan 8.300 nan 0.000 0.445 68 N N 4.500 122.990 118.700 -0.350 0.000 2.696 68 N HA -0.223 4.519 4.740 0.003 0.000 0.271 68 N C 1.145 176.604 175.510 -0.084 0.000 0.997 68 N CA 1.453 54.346 53.050 -0.263 0.000 0.801 68 N CB -1.058 37.190 38.487 -0.399 0.000 0.913 68 N HN 1.208 nan 8.380 nan 0.000 0.557 69 G N -1.022 107.763 108.800 -0.024 0.000 2.454 69 G HA2 -0.395 3.567 3.960 0.003 0.000 0.225 69 G HA3 -0.395 3.567 3.960 0.003 0.000 0.225 69 G C 0.145 175.043 174.900 -0.003 0.000 1.138 69 G CA 0.675 45.769 45.100 -0.010 0.000 0.667 69 G HN 0.704 nan 8.290 nan 0.000 0.512 70 K N 1.494 121.908 120.400 0.023 0.000 2.270 70 K HA 0.541 4.863 4.320 0.003 0.000 0.276 70 K C 0.753 177.277 176.600 -0.127 0.000 1.023 70 K CA -0.255 55.990 56.287 -0.071 0.000 0.955 70 K CB 0.408 32.873 32.500 -0.059 0.000 0.975 70 K HN 0.689 nan 8.250 nan 0.000 0.471 71 R N 1.775 122.078 120.500 -0.328 0.000 2.758 71 R HA 0.546 4.889 4.340 0.003 0.000 0.265 71 R C -1.442 174.478 176.300 -0.634 0.000 1.016 71 R CA -0.397 55.532 56.100 -0.285 0.000 1.040 71 R CB 0.801 30.960 30.300 -0.234 0.000 1.152 71 R HN 0.367 nan 8.270 nan 0.000 0.503 72 F N 0.572 120.488 119.950 -0.057 0.000 2.596 72 F HA 0.434 4.963 4.527 0.004 0.000 0.311 72 F C -1.078 174.681 175.800 -0.067 0.000 1.116 72 F CA -0.743 57.307 58.000 0.083 0.000 0.957 72 F CB 1.636 40.821 39.000 0.308 0.000 1.250 72 F HN 0.343 nan 8.300 nan 0.000 0.444 73 F N 1.326 121.440 119.950 0.273 0.000 2.389 73 F HA 0.580 5.108 4.527 0.003 0.000 0.337 73 F C 1.140 177.021 175.800 0.135 0.000 1.112 73 F CA -0.362 57.708 58.000 0.117 0.000 1.192 73 F CB 0.667 39.695 39.000 0.048 0.000 1.185 73 F HN 0.535 nan 8.300 nan 0.000 0.552 74 G N 0.488 109.387 108.800 0.165 0.000 2.616 74 G HA2 0.508 4.470 3.960 0.003 0.000 0.268 74 G HA3 0.508 4.470 3.960 0.003 0.000 0.268 74 G C -0.920 174.060 174.900 0.133 0.000 1.213 74 G CA -0.457 44.700 45.100 0.095 0.000 0.926 74 G HN 0.756 nan 8.290 nan 0.000 0.523 75 V N -2.543 117.451 119.914 0.134 0.000 2.914 75 V HA 0.710 4.832 4.120 0.003 0.000 0.314 75 V C -0.393 175.772 176.094 0.119 0.000 1.084 75 V CA -1.526 60.839 62.300 0.108 0.000 0.963 75 V CB 1.872 33.785 31.823 0.150 0.000 1.025 75 V HN 0.685 nan 8.190 nan 0.000 0.432 76 K N 1.819 122.259 120.400 0.067 0.000 2.174 76 K HA 0.768 5.090 4.320 0.003 0.000 0.275 76 K C -1.131 175.566 176.600 0.162 0.000 1.015 76 K CA -0.525 55.799 56.287 0.061 0.000 0.933 76 K CB 1.844 34.202 32.500 -0.237 0.000 1.025 76 K HN 0.634 nan 8.250 nan 0.000 0.463 77 V N 3.445 123.504 119.914 0.241 0.000 2.789 77 V HA 0.431 4.553 4.120 0.003 0.000 0.311 77 V C -1.275 174.960 176.094 0.235 0.000 1.073 77 V CA -1.019 61.435 62.300 0.256 0.000 0.921 77 V CB 1.763 33.786 31.823 0.333 0.000 1.009 77 V HN 0.541 nan 8.190 nan 0.000 0.426 78 L N 6.949 128.278 121.223 0.175 0.000 2.504 78 L HA 0.692 5.034 4.340 0.003 0.000 0.265 78 L C -2.825 174.101 176.870 0.094 0.000 0.975 78 L CA -1.456 53.471 54.840 0.144 0.000 0.864 78 L CB 2.292 44.422 42.059 0.118 0.000 1.212 78 L HN 0.400 nan 8.230 nan 0.000 0.416 79 P HA 0.441 nan 4.420 nan 0.000 0.271 79 P C -0.924 176.413 177.300 0.061 0.000 1.216 79 P CA 0.025 63.182 63.100 0.097 0.000 0.776 79 P CB 0.701 32.467 31.700 0.109 0.000 0.881 80 I N -2.477 118.123 120.570 0.049 0.000 3.093 80 I HA 0.637 4.809 4.170 0.003 0.000 0.308 80 I C -1.129 174.994 176.117 0.010 0.000 1.303 80 I CA -1.657 59.651 61.300 0.013 0.000 0.975 80 I CB 2.470 40.451 38.000 -0.031 0.000 1.286 80 I HN -0.069 nan 8.210 nan 0.000 0.459 81 K N 2.690 123.085 120.400 -0.008 0.000 2.159 81 K HA 0.664 4.986 4.320 0.003 0.000 0.266 81 K C -1.080 175.483 176.600 -0.063 0.000 0.975 81 K CA -0.289 55.981 56.287 -0.028 0.000 0.865 81 K CB 1.722 34.212 32.500 -0.017 0.000 1.087 81 K HN 0.499 nan 8.250 nan 0.000 0.446 82 I N 5.168 125.680 120.570 -0.098 0.000 2.307 82 I HA 0.203 4.375 4.170 0.003 0.000 0.289 82 I C -0.577 175.442 176.117 -0.164 0.000 1.021 82 I CA -0.518 60.695 61.300 -0.145 0.000 1.224 82 I CB 0.563 38.444 38.000 -0.198 0.000 1.376 82 I HN 0.287 nan 8.210 nan 0.000 0.470 83 L N 7.930 129.070 121.223 -0.138 0.000 2.270 83 L HA 0.476 4.818 4.340 0.003 0.000 0.286 83 L C -0.299 176.474 176.870 -0.161 0.000 1.059 83 L CA -0.114 54.651 54.840 -0.124 0.000 0.839 83 L CB 0.084 42.098 42.059 -0.075 0.000 1.221 83 L HN 0.527 nan 8.230 nan 0.000 0.431 84 I N 3.441 123.878 120.570 -0.221 0.000 2.405 84 I HA 0.453 4.625 4.170 0.003 0.000 0.280 84 I C 1.062 177.119 176.117 -0.100 0.000 1.027 84 I CA -0.287 60.874 61.300 -0.232 0.000 1.161 84 I CB 1.100 38.791 38.000 -0.514 0.000 1.300 84 I HN 0.825 nan 8.210 nan 0.000 0.463 85 G N 6.221 114.991 108.800 -0.050 0.000 2.550 85 G HA2 -0.409 3.553 3.960 0.003 0.000 0.277 85 G HA3 -0.409 3.553 3.960 0.003 0.000 0.277 85 G C 0.629 175.526 174.900 -0.006 0.000 1.190 85 G CA 0.811 45.906 45.100 -0.008 0.000 0.971 85 G HN 0.865 nan 8.290 nan 0.000 0.559 86 N N 0.737 119.446 118.700 0.015 0.000 2.364 86 N HA 0.009 4.751 4.740 0.003 0.000 0.183 86 N C 0.939 176.456 175.510 0.012 0.000 1.022 86 N CA 1.846 54.904 53.050 0.013 0.000 0.883 86 N CB -0.001 38.498 38.487 0.019 0.000 0.965 86 N HN 0.766 nan 8.380 nan 0.000 0.438 87 K N 0.364 120.778 120.400 0.023 0.000 2.126 87 K HA 0.236 4.558 4.320 0.003 0.000 0.257 87 K C -0.402 176.178 176.600 -0.034 0.000 1.007 87 K CA -0.277 56.024 56.287 0.024 0.000 0.928 87 K CB 0.951 33.519 32.500 0.114 0.000 1.013 87 K HN 0.105 nan 8.250 nan 0.000 0.473 88 K N 2.680 123.065 120.400 -0.026 0.000 2.575 88 K HA 0.298 4.620 4.320 0.003 0.000 0.236 88 K C -0.788 175.781 176.600 -0.050 0.000 0.976 88 K CA -0.455 55.804 56.287 -0.046 0.000 0.985 88 K CB 0.714 33.200 32.500 -0.023 0.000 1.198 88 K HN 0.355 nan 8.250 nan 0.000 0.464 89 I N 1.626 122.139 120.570 -0.096 0.000 2.440 89 I HA 0.078 4.250 4.170 0.003 0.000 0.294 89 I C 0.351 176.408 176.117 -0.100 0.000 0.995 89 I CA -0.396 60.842 61.300 -0.102 0.000 1.306 89 I CB 0.749 38.660 38.000 -0.149 0.000 1.407 89 I HN 0.318 nan 8.210 nan 0.000 0.501 90 D N 4.260 124.597 120.400 -0.104 0.000 2.308 90 D HA 0.540 5.182 4.640 0.003 0.000 0.251 90 D C 0.271 176.504 176.300 -0.112 0.000 1.127 90 D CA 0.302 54.270 54.000 -0.052 0.000 0.876 90 D CB 1.561 42.370 40.800 0.015 0.000 1.176 90 D HN 0.770 nan 8.370 nan 0.000 0.446 91 G N -0.418 108.407 108.800 0.043 0.000 2.706 91 G HA2 0.741 4.703 3.960 0.003 0.000 0.307 91 G HA3 0.741 4.703 3.960 0.003 0.000 0.307 91 G C -1.815 173.197 174.900 0.187 0.000 1.307 91 G CA -0.391 44.783 45.100 0.125 0.000 0.790 91 G HN 0.600 nan 8.290 nan 0.000 0.503 92 A N -0.951 121.949 122.820 0.133 0.000 2.594 92 A HA 0.746 5.068 4.320 0.003 0.000 0.295 92 A C -1.103 176.486 177.584 0.008 0.000 1.071 92 A CA -0.593 51.490 52.037 0.077 0.000 0.685 92 A CB 1.100 20.162 19.000 0.102 0.000 1.285 92 A HN 0.725 nan 8.150 nan 0.000 0.405 93 I N 1.485 122.046 120.570 -0.015 0.000 2.428 93 I HA 0.432 4.604 4.170 0.003 0.000 0.289 93 I C -0.099 176.037 176.117 0.031 0.000 1.019 93 I CA -0.540 60.724 61.300 -0.060 0.000 1.351 93 I CB 1.573 39.480 38.000 -0.156 0.000 1.412 93 I HN 0.519 nan 8.210 nan 0.000 0.513 94 V N 4.763 124.704 119.914 0.046 0.000 2.540 94 V HA 0.618 4.740 4.120 0.003 0.000 0.302 94 V C -0.559 175.609 176.094 0.124 0.000 1.035 94 V CA -0.593 61.788 62.300 0.135 0.000 0.873 94 V CB 1.670 33.615 31.823 0.203 0.000 0.992 94 V HN 0.384 nan 8.190 nan 0.000 0.428 95 V N 6.844 126.827 119.914 0.116 0.000 2.350 95 V HA 0.534 4.656 4.120 0.003 0.000 0.285 95 V C -2.087 174.031 176.094 0.040 0.000 1.014 95 V CA -1.291 61.062 62.300 0.089 0.000 0.831 95 V CB 1.526 33.394 31.823 0.075 0.000 1.000 95 V HN 0.904 nan 8.190 nan 0.000 0.433 96 P HA 0.339 nan 4.420 nan 0.000 0.280 96 P C 0.501 177.752 177.300 -0.082 0.000 1.272 96 P CA -0.674 62.383 63.100 -0.072 0.000 0.819 96 P CB 1.792 33.404 31.700 -0.146 0.000 1.122 97 K N 0.089 120.427 120.400 -0.103 0.000 2.057 97 K HA -0.076 4.246 4.320 0.003 0.000 0.207 97 K C 0.270 176.757 176.600 -0.189 0.000 1.049 97 K CA 1.444 57.642 56.287 -0.148 0.000 0.931 97 K CB 0.009 32.371 32.500 -0.230 0.000 0.714 97 K HN 0.336 nan 8.250 nan 0.000 0.440 98 K N -0.121 120.158 120.400 -0.203 0.000 2.324 98 K HA 0.222 4.544 4.320 0.003 0.000 0.253 98 K C -1.270 175.208 176.600 -0.204 0.000 0.932 98 K CA -0.463 55.692 56.287 -0.220 0.000 0.799 98 K CB 2.343 34.700 32.500 -0.238 0.000 1.154 98 K HN -0.173 nan 8.250 nan 0.000 0.425 99 T N 1.522 115.909 114.554 -0.279 0.000 3.071 99 T HA 0.254 4.606 4.350 0.003 0.000 0.311 99 T C -0.261 174.219 174.700 -0.366 0.000 1.042 99 T CA -0.463 61.430 62.100 -0.345 0.000 1.028 99 T CB 0.429 68.945 68.868 -0.587 0.000 1.068 99 T HN 0.536 nan 8.240 nan 0.000 0.451 100 Y N 3.095 123.271 120.300 -0.206 0.000 2.439 100 Y HA 0.027 4.579 4.550 0.003 0.000 0.292 100 Y C 1.790 177.653 175.900 -0.062 0.000 1.130 100 Y CA 0.830 58.869 58.100 -0.102 0.000 1.254 100 Y CB -0.016 38.424 38.460 -0.033 0.000 1.000 100 Y HN 0.669 nan 8.280 nan 0.000 0.554 101 H N -1.089 118.057 119.070 0.126 0.000 2.603 101 H HA 0.330 4.889 4.556 0.004 0.000 0.370 101 H C 0.632 175.986 175.328 0.043 0.000 1.225 101 H CA -0.242 55.854 56.048 0.079 0.000 1.410 101 H CB 0.873 30.674 29.762 0.063 0.000 1.495 101 H HN 0.083 nan 8.280 nan 0.000 0.602 102 S N 0.463 116.317 115.700 0.257 0.000 2.608 102 S HA -0.041 4.431 4.470 0.003 0.000 0.261 102 S C 1.261 175.997 174.600 0.227 0.000 1.314 102 S CA -0.208 58.091 58.200 0.165 0.000 0.992 102 S CB 0.766 64.027 63.200 0.102 0.000 0.935 102 S HN 0.802 nan 8.310 nan 0.000 0.564 103 S N -0.659 115.130 115.700 0.148 0.000 2.660 103 S HA 0.104 4.576 4.470 0.003 0.000 0.223 103 S C 0.756 175.443 174.600 0.146 0.000 0.963 103 S CA 0.091 58.387 58.200 0.159 0.000 0.932 103 S CB -0.607 62.662 63.200 0.114 0.000 0.775 103 S HN 0.793 nan 8.310 nan 0.000 0.531 104 E N 0.373 120.635 120.200 0.102 0.000 2.476 104 E HA 0.208 4.561 4.350 0.003 0.000 0.199 104 E C -0.313 176.285 176.600 -0.003 0.000 1.021 104 E CA -0.110 56.330 56.400 0.068 0.000 0.907 104 E CB 0.307 30.038 29.700 0.051 0.000 0.974 104 E HN 0.491 nan 8.360 nan 0.000 0.489 105 I N 3.047 123.587 120.570 -0.050 0.000 2.353 105 I HA 0.284 4.456 4.170 0.003 0.000 0.293 105 I C 0.422 176.323 176.117 -0.360 0.000 0.992 105 I CA -0.719 60.430 61.300 -0.251 0.000 1.268 105 I CB 0.532 38.279 38.000 -0.421 0.000 1.387 105 I HN -0.007 nan 8.210 nan 0.000 0.478 106 I N 2.446 122.812 120.570 -0.340 0.000 2.693 106 I HA 0.609 4.781 4.170 0.003 0.000 0.303 106 I C -0.417 175.534 176.117 -0.276 0.000 1.025 106 I CA -0.781 60.320 61.300 -0.331 0.000 1.086 106 I CB 2.196 39.909 38.000 -0.480 0.000 1.268 106 I HN 0.455 nan 8.210 nan 0.000 0.440 107 E N 5.023 125.125 120.200 -0.163 0.000 2.156 107 E HA 0.494 4.846 4.350 0.003 0.000 0.279 107 E C -1.012 175.538 176.600 -0.083 0.000 0.965 107 E CA -0.814 55.538 56.400 -0.079 0.000 0.789 107 E CB 2.343 32.072 29.700 0.049 0.000 1.098 107 E HN 0.387 nan 8.360 nan 0.000 0.397 108 I N 4.533 125.050 120.570 -0.088 0.000 2.412 108 I HA 0.393 4.565 4.170 0.003 0.000 0.296 108 I C 0.345 176.427 176.117 -0.057 0.000 0.987 108 I CA -0.799 60.450 61.300 -0.085 0.000 1.180 108 I CB 1.035 38.970 38.000 -0.108 0.000 1.340 108 I HN 0.528 nan 8.210 nan 0.000 0.455 109 I N 2.468 123.012 120.570 -0.042 0.000 2.693 109 I HA 0.993 5.165 4.170 0.003 0.000 0.303 109 I C -0.496 175.655 176.117 0.057 0.000 1.025 109 I CA -0.598 60.688 61.300 -0.023 0.000 1.086 109 I CB 2.233 40.150 38.000 -0.137 0.000 1.268 109 I HN 0.604 nan 8.210 nan 0.000 0.440 110 A N 4.197 127.051 122.820 0.057 0.000 2.599 110 A HA 0.737 5.059 4.320 0.003 0.000 0.290 110 A C -2.625 174.840 177.584 -0.199 0.000 1.101 110 A CA -1.182 50.762 52.037 -0.156 0.000 0.674 110 A CB 0.980 19.872 19.000 -0.181 0.000 1.277 110 A HN 0.535 nan 8.150 nan 0.000 0.419 111 P HA -0.044 nan 4.420 nan 0.000 0.216 111 P C 0.504 177.787 177.300 -0.029 0.000 1.150 111 P CA 1.572 64.489 63.100 -0.306 0.000 0.837 111 P CB -0.049 31.394 31.700 -0.428 0.000 0.786 112 M N -2.224 117.341 119.600 -0.060 0.000 2.664 112 M HA 0.410 4.892 4.480 0.003 0.000 0.314 112 M C -0.369 175.840 176.300 -0.151 0.000 1.200 112 M CA -1.628 53.654 55.300 -0.030 0.000 0.916 112 M CB 0.872 33.445 32.600 -0.045 0.000 1.717 112 M HN -0.386 nan 8.290 nan 0.000 0.470 113 K N 1.636 121.764 120.400 -0.453 0.000 2.319 113 K HA 0.136 4.458 4.320 0.003 0.000 0.277 113 K C 0.423 176.857 176.600 -0.277 0.000 1.111 113 K CA -0.001 55.830 56.287 -0.759 0.000 1.093 113 K CB -0.177 31.709 32.500 -1.023 0.000 0.910 113 K HN 0.766 nan 8.250 nan 0.000 0.452 114 L N 3.919 125.050 121.223 -0.153 0.000 2.141 114 L HA -0.143 4.199 4.340 0.003 0.000 0.209 114 L C 2.379 179.301 176.870 0.087 0.000 1.094 114 L CA 1.174 56.050 54.840 0.060 0.000 0.763 114 L CB -0.262 41.766 42.059 -0.053 0.000 0.908 114 L HN 0.639 nan 8.230 nan 0.000 0.437 115 R N -0.085 120.389 120.500 -0.044 0.000 2.080 115 R HA -0.232 4.110 4.340 0.003 0.000 0.236 115 R C 2.276 178.562 176.300 -0.023 0.000 1.137 115 R CA 1.969 58.052 56.100 -0.028 0.000 0.943 115 R CB -0.284 29.978 30.300 -0.063 0.000 0.846 115 R HN 0.395 nan 8.270 nan 0.000 0.431 116 E N 0.547 120.699 120.200 -0.081 0.000 2.028 116 E HA -0.213 4.139 4.350 0.003 0.000 0.191 116 E C 1.908 178.438 176.600 -0.116 0.000 0.988 116 E CA 1.043 57.386 56.400 -0.095 0.000 0.799 116 E CB 0.097 29.719 29.700 -0.129 0.000 0.755 116 E HN 0.241 nan 8.360 nan 0.000 0.447 117 Q N -1.193 118.517 119.800 -0.150 0.000 2.515 117 Q HA -0.065 4.277 4.340 0.003 0.000 0.212 117 Q C -0.015 175.597 176.000 -0.646 0.000 0.970 117 Q CA 0.545 56.133 55.803 -0.359 0.000 0.941 117 Q CB 0.304 28.799 28.738 -0.405 0.000 0.998 117 Q HN 0.284 nan 8.270 nan 0.000 0.518 118 F N -0.773 119.125 119.950 -0.086 0.000 2.859 118 F HA 0.225 4.749 4.527 -0.004 0.000 0.324 118 F C 0.156 175.919 175.800 -0.062 0.000 1.158 118 F CA -0.558 57.400 58.000 -0.071 0.000 1.147 118 F CB 0.141 39.097 39.000 -0.074 0.000 1.137 118 F HN -0.041 nan 8.300 nan 0.000 0.516 119 N N 2.398 121.125 118.700 0.046 0.000 2.686 119 N HA -0.202 4.540 4.740 0.003 0.000 0.261 119 N C -0.832 174.696 175.510 0.031 0.000 1.001 119 N CA 0.092 53.152 53.050 0.017 0.000 0.764 119 N CB -0.579 37.907 38.487 -0.002 0.000 0.898 119 N HN 0.329 nan 8.380 nan 0.000 0.544 120 L N 1.596 122.840 121.223 0.033 0.000 2.292 120 L HA 0.309 4.651 4.340 0.003 0.000 0.284 120 L C 0.717 177.583 176.870 -0.007 0.000 1.065 120 L CA -0.361 54.485 54.840 0.011 0.000 0.806 120 L CB 1.150 43.208 42.059 -0.001 0.000 1.175 120 L HN 0.200 nan 8.230 nan 0.000 0.431 121 K N 0.610 121.004 120.400 -0.011 0.000 2.281 121 K HA 0.502 4.824 4.320 0.003 0.000 0.242 121 K C -1.107 175.482 176.600 -0.018 0.000 0.971 121 K CA -1.106 55.173 56.287 -0.014 0.000 0.834 121 K CB 1.582 34.076 32.500 -0.010 0.000 1.181 121 K HN 0.206 nan 8.250 nan 0.000 0.435 122 D N 0.338 120.728 120.400 -0.017 0.000 2.506 122 D HA 0.151 4.793 4.640 0.003 0.000 0.234 122 D C 1.254 177.544 176.300 -0.017 0.000 1.143 122 D CA 2.151 56.140 54.000 -0.018 0.000 0.871 122 D CB 0.609 41.401 40.800 -0.014 0.000 1.190 122 D HN 0.862 nan 8.370 nan 0.000 0.459 123 G N 1.855 110.643 108.800 -0.020 0.000 2.268 123 G HA2 -0.261 3.701 3.960 0.003 0.000 0.240 123 G HA3 -0.261 3.701 3.960 0.003 0.000 0.240 123 G C 0.087 174.974 174.900 -0.021 0.000 1.010 123 G CA -0.012 45.077 45.100 -0.018 0.000 0.618 123 G HN 0.562 nan 8.290 nan 0.000 0.516 124 D N 0.708 121.094 120.400 -0.024 0.000 2.443 124 D HA 0.422 5.064 4.640 0.003 0.000 0.239 124 D C 0.538 176.817 176.300 -0.035 0.000 1.136 124 D CA 0.235 54.220 54.000 -0.026 0.000 0.879 124 D CB 1.689 42.473 40.800 -0.026 0.000 1.195 124 D HN 0.214 nan 8.370 nan 0.000 0.443 125 V N 3.900 123.793 119.914 -0.035 0.000 2.427 125 V HA 0.406 4.528 4.120 0.003 0.000 0.286 125 V C 0.581 176.643 176.094 -0.054 0.000 1.034 125 V CA -0.628 61.647 62.300 -0.041 0.000 0.893 125 V CB 1.136 32.940 31.823 -0.031 0.000 0.982 125 V HN 0.376 nan 8.190 nan 0.000 0.452 126 I N 1.959 122.487 120.570 -0.070 0.000 3.170 126 I HA 0.744 4.916 4.170 0.003 0.000 0.312 126 I C -0.791 175.277 176.117 -0.081 0.000 1.085 126 I CA -1.187 60.059 61.300 -0.090 0.000 0.999 126 I CB 2.570 40.492 38.000 -0.131 0.000 1.233 126 I HN 0.411 nan 8.210 nan 0.000 0.467 127 K N 2.597 122.945 120.400 -0.087 0.000 2.259 127 K HA 0.640 4.962 4.320 0.003 0.000 0.252 127 K C -1.102 175.448 176.600 -0.084 0.000 0.936 127 K CA -0.664 55.582 56.287 -0.069 0.000 0.810 127 K CB 2.718 35.188 32.500 -0.050 0.000 1.143 127 K HN 0.653 nan 8.250 nan 0.000 0.427 128 I N -0.587 119.941 120.570 -0.071 0.000 2.646 128 I HA 0.563 4.735 4.170 0.003 0.000 0.299 128 I C -1.391 174.703 176.117 -0.038 0.000 1.036 128 I CA -1.069 60.187 61.300 -0.074 0.000 1.074 128 I CB 1.463 39.400 38.000 -0.105 0.000 1.258 128 I HN 0.395 nan 8.210 nan 0.000 0.430 129 L N 6.463 127.669 121.223 -0.028 0.000 2.341 129 L HA 0.711 5.053 4.340 0.003 0.000 0.278 129 L C -1.332 175.546 176.870 0.013 0.000 1.005 129 L CA -0.466 54.375 54.840 0.003 0.000 0.818 129 L CB 1.406 43.467 42.059 0.003 0.000 1.259 129 L HN 0.657 nan 8.230 nan 0.000 0.418 130 I N 4.761 125.358 120.570 0.045 0.000 2.410 130 I HA 0.409 4.581 4.170 0.003 0.000 0.286 130 I C -0.277 175.906 176.117 0.110 0.000 1.009 130 I CA -0.700 60.636 61.300 0.061 0.000 1.111 130 I CB 1.648 39.676 38.000 0.046 0.000 1.262 130 I HN 0.606 nan 8.210 nan 0.000 0.443 131 K N 4.626 125.086 120.400 0.099 0.000 2.118 131 K HA 0.635 4.957 4.320 0.003 0.000 0.264 131 K C 0.648 177.328 176.600 0.132 0.000 1.000 131 K CA 0.341 56.687 56.287 0.099 0.000 0.929 131 K CB 1.199 33.743 32.500 0.073 0.000 1.021 131 K HN 0.788 nan 8.250 nan 0.000 0.463 132 G N 1.935 110.801 108.800 0.109 0.000 2.668 132 G HA2 -0.285 3.677 3.960 0.003 0.000 0.266 132 G HA3 -0.285 3.677 3.960 0.003 0.000 0.266 132 G C -0.759 174.230 174.900 0.149 0.000 1.328 132 G CA 0.433 45.595 45.100 0.105 0.000 0.911 132 G HN 0.932 nan 8.290 nan 0.000 0.567 133 D N -2.361 118.098 120.400 0.099 0.000 2.895 133 D HA 0.348 4.990 4.640 0.003 0.000 0.320 133 D C 1.107 177.424 176.300 0.029 0.000 1.249 133 D CA -0.153 53.879 54.000 0.054 0.000 0.997 133 D CB 0.272 41.026 40.800 -0.075 0.000 1.430 133 D HN 0.613 nan 8.370 nan 0.000 0.558 134 K N -0.940 119.434 120.400 -0.045 0.000 2.281 134 K HA -0.105 4.217 4.320 0.003 0.000 0.203 134 K C -0.277 176.303 176.600 -0.033 0.000 1.046 134 K CA 1.310 57.577 56.287 -0.033 0.000 0.938 134 K CB -0.097 32.364 32.500 -0.066 0.000 0.737 134 K HN 0.306 nan 8.250 nan 0.000 0.458 135 D N 1.041 121.421 120.400 -0.033 0.000 2.895 135 D HA 0.146 4.788 4.640 0.003 0.000 0.258 135 D C -0.493 175.801 176.300 -0.011 0.000 1.311 135 D CA 0.153 54.138 54.000 -0.025 0.000 0.843 135 D CB 0.621 41.403 40.800 -0.032 0.000 1.055 135 D HN 0.268 nan 8.370 nan 0.000 0.486 136 E N 0.000 120.200 120.200 -0.001 0.000 2.725 136 E HA 0.000 4.352 4.350 0.003 0.000 0.291 136 E CA 0.000 56.406 56.400 0.010 0.000 0.976 136 E CB 0.000 29.713 29.700 0.022 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440