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 2gjv_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAMETLSVIH TVANRLRELN PDMDIHISST DAKVYIPTGQ QVTVLIHYCG DATA SEQUENCE SVFAEPENTD ATVQKQLIRI SATVIVPQIS DAINALDRLR RSLGGIELPD DATA SEQUENCE CDRPLWLESE KYIGDAANFC RYALDMTAST LFIAEQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.495 175.510 -0.026 0.000 1.280 -1 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 -1 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 0 A N 1.248 124.053 122.820 -0.025 0.000 2.351 0 A HA 0.503 4.823 4.320 -0.000 0.000 0.257 0 A C 0.591 178.172 177.584 -0.005 0.000 1.087 0 A CA -0.363 51.665 52.037 -0.016 0.000 0.798 0 A CB 0.340 19.332 19.000 -0.013 0.000 1.033 0 A HN 0.707 nan 8.150 nan 0.000 0.488 1 M N 1.332 120.935 119.600 0.005 0.000 2.238 1 M HA 0.174 4.654 4.480 -0.000 0.000 0.347 1 M C -0.588 175.701 176.300 -0.019 0.000 1.173 1 M CA 0.611 55.904 55.300 -0.012 0.000 1.147 1 M CB 0.189 32.780 32.600 -0.015 0.000 1.547 1 M HN 0.705 nan 8.290 nan 0.000 0.455 2 E N 3.693 123.865 120.200 -0.048 0.000 2.092 2 E HA 0.178 4.527 4.350 -0.000 0.000 0.271 2 E C 0.531 177.051 176.600 -0.134 0.000 0.919 2 E CA -0.442 55.916 56.400 -0.070 0.000 0.760 2 E CB 1.131 30.799 29.700 -0.054 0.000 1.106 2 E HN 0.748 nan 8.360 nan 0.000 0.408 3 T N 2.427 116.869 114.554 -0.187 0.000 2.685 3 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 3 T C 1.624 176.117 174.700 -0.345 0.000 1.034 3 T CA 1.044 62.946 62.100 -0.330 0.000 1.149 3 T CB -0.035 68.527 68.868 -0.509 0.000 0.860 3 T HN 0.249 nan 8.240 nan 0.000 0.449 4 L N 1.062 122.100 121.223 -0.309 0.000 2.093 4 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 4 L C 2.546 179.104 176.870 -0.520 0.000 1.085 4 L CA 1.508 56.094 54.840 -0.422 0.000 0.755 4 L CB -0.925 40.925 42.059 -0.348 0.000 0.904 4 L HN 0.125 nan 8.230 nan 0.000 0.435 5 S N -1.225 114.316 115.700 -0.264 0.000 2.370 5 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 5 S C 2.012 176.550 174.600 -0.103 0.000 1.033 5 S CA 1.453 59.582 58.200 -0.118 0.000 1.011 5 S CB -0.460 62.714 63.200 -0.043 0.000 0.852 5 S HN 0.326 nan 8.310 nan 0.000 0.457 6 V N 2.454 122.289 119.914 -0.132 0.000 2.287 6 V HA -0.173 3.946 4.120 -0.000 0.000 0.248 6 V C 2.214 178.255 176.094 -0.088 0.000 1.053 6 V CA 1.331 63.572 62.300 -0.098 0.000 1.027 6 V CB -0.642 31.111 31.823 -0.117 0.000 0.646 6 V HN 0.421 nan 8.190 nan 0.000 0.447 7 I N -0.025 120.451 120.570 -0.158 0.000 2.208 7 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 7 I C 2.367 178.469 176.117 -0.026 0.000 1.097 7 I CA 2.000 63.229 61.300 -0.119 0.000 1.363 7 I CB -1.512 36.372 38.000 -0.194 0.000 1.051 7 I HN 0.483 nan 8.210 nan 0.000 0.413 8 H N -0.208 118.842 119.070 -0.033 0.000 2.423 8 H HA -0.095 4.461 4.556 -0.000 0.000 0.297 8 H C 2.228 177.543 175.328 -0.021 0.000 1.075 8 H CA 1.473 57.506 56.048 -0.026 0.000 1.342 8 H CB 0.050 29.796 29.762 -0.027 0.000 1.395 8 H HN 0.264 nan 8.280 nan 0.000 0.530 9 T N 0.239 114.850 114.554 0.095 0.000 2.708 9 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 9 T C 2.318 177.040 174.700 0.037 0.000 1.037 9 T CA 1.238 63.367 62.100 0.048 0.000 1.146 9 T CB -0.389 68.491 68.868 0.020 0.000 0.865 9 T HN 0.084 nan 8.240 nan 0.000 0.435 10 V N 1.704 121.637 119.914 0.031 0.000 2.287 10 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 10 V C 2.879 178.993 176.094 0.034 0.000 1.053 10 V CA 1.875 64.193 62.300 0.030 0.000 1.027 10 V CB -1.221 30.619 31.823 0.028 0.000 0.646 10 V HN 0.548 nan 8.190 nan 0.000 0.447 11 A N 0.006 122.852 122.820 0.045 0.000 1.902 11 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 11 A C 2.224 179.817 177.584 0.015 0.000 1.181 11 A CA 2.153 54.210 52.037 0.034 0.000 0.623 11 A CB -0.826 18.207 19.000 0.054 0.000 0.818 11 A HN 0.632 nan 8.150 nan 0.000 0.443 12 N N -0.652 118.060 118.700 0.020 0.000 2.142 12 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 12 N C 2.003 177.515 175.510 0.004 0.000 1.023 12 N CA 1.464 54.514 53.050 0.001 0.000 0.852 12 N CB -0.158 38.330 38.487 0.001 0.000 0.998 12 N HN 0.383 nan 8.380 nan 0.000 0.424 13 R N 0.558 121.066 120.500 0.012 0.000 2.096 13 R HA -0.044 4.295 4.340 -0.000 0.000 0.235 13 R C 2.187 178.494 176.300 0.011 0.000 1.127 13 R CA 0.774 56.882 56.100 0.012 0.000 0.968 13 R CB -0.594 29.717 30.300 0.018 0.000 0.861 13 R HN 0.218 nan 8.270 nan 0.000 0.440 14 L N 0.612 121.842 121.223 0.012 0.000 2.056 14 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 14 L C 1.959 178.831 176.870 0.004 0.000 1.078 14 L CA 1.750 56.597 54.840 0.012 0.000 0.749 14 L CB -0.459 41.609 42.059 0.015 0.000 0.901 14 L HN 0.128 nan 8.230 nan 0.000 0.433 15 R N -0.547 119.949 120.500 -0.005 0.000 2.081 15 R HA -0.158 4.181 4.340 -0.000 0.000 0.235 15 R C 2.086 178.381 176.300 -0.008 0.000 1.131 15 R CA 1.625 57.717 56.100 -0.014 0.000 0.960 15 R CB -0.314 29.969 30.300 -0.029 0.000 0.856 15 R HN 0.515 nan 8.270 nan 0.000 0.436 16 E N 0.617 120.814 120.200 -0.005 0.000 2.077 16 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 16 E C 1.916 178.517 176.600 0.002 0.000 0.989 16 E CA 1.018 57.416 56.400 -0.002 0.000 0.800 16 E CB -0.008 29.691 29.700 -0.001 0.000 0.746 16 E HN 0.294 nan 8.360 nan 0.000 0.452 17 L N 0.519 121.745 121.223 0.005 0.000 2.418 17 L HA 0.028 4.368 4.340 -0.000 0.000 0.218 17 L C 0.540 177.415 176.870 0.008 0.000 1.125 17 L CA 0.319 55.164 54.840 0.007 0.000 0.835 17 L CB 0.057 42.123 42.059 0.010 0.000 0.953 17 L HN 0.027 nan 8.230 nan 0.000 0.454 18 N N 0.097 118.801 118.700 0.007 0.000 2.733 18 N HA 0.165 4.905 4.740 -0.000 0.000 0.271 18 N C -2.028 173.486 175.510 0.006 0.000 1.720 18 N CA -0.763 52.293 53.050 0.010 0.000 0.803 18 N CB 1.114 39.609 38.487 0.014 0.000 1.208 18 N HN -0.049 nan 8.380 nan 0.000 0.498 19 P HA -0.081 nan 4.420 nan 0.000 0.223 19 P C 0.269 177.572 177.300 0.005 0.000 1.144 19 P CA 1.166 64.267 63.100 0.001 0.000 0.783 19 P CB 0.527 32.228 31.700 0.002 0.000 0.771 20 D N -0.773 119.634 120.400 0.012 0.000 2.427 20 D HA 0.213 4.852 4.640 -0.000 0.000 0.224 20 D C 0.537 176.854 176.300 0.027 0.000 1.157 20 D CA 0.192 54.203 54.000 0.019 0.000 0.828 20 D CB 0.087 40.900 40.800 0.021 0.000 0.974 20 D HN 0.256 nan 8.370 nan 0.000 0.498 21 M N 0.290 119.903 119.600 0.022 0.000 2.436 21 M HA 0.223 4.703 4.480 -0.000 0.000 0.331 21 M C -0.756 175.554 176.300 0.018 0.000 1.135 21 M CA -0.762 54.556 55.300 0.031 0.000 0.987 21 M CB 2.003 34.620 32.600 0.028 0.000 1.687 21 M HN -0.337 nan 8.290 nan 0.000 0.445 22 D N 3.301 123.727 120.400 0.043 0.000 2.347 22 D HA 0.341 4.981 4.640 -0.000 0.000 0.235 22 D C -0.684 175.611 176.300 -0.007 0.000 1.149 22 D CA 0.059 54.072 54.000 0.021 0.000 0.850 22 D CB 0.666 41.553 40.800 0.146 0.000 1.061 22 D HN 0.222 nan 8.370 nan 0.000 0.487 23 I N 3.455 123.933 120.570 -0.154 0.000 2.354 23 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 23 I C 0.305 176.238 176.117 -0.307 0.000 0.989 23 I CA -0.475 60.750 61.300 -0.126 0.000 1.188 23 I CB 0.868 38.824 38.000 -0.074 0.000 1.342 23 I HN 0.327 nan 8.210 nan 0.000 0.457 24 H N 6.025 125.061 119.070 -0.056 0.000 2.797 24 H HA 0.567 5.123 4.556 -0.000 0.000 0.372 24 H C -0.745 174.548 175.328 -0.059 0.000 1.168 24 H CA -0.670 55.336 56.048 -0.069 0.000 1.163 24 H CB 3.320 32.993 29.762 -0.148 0.000 1.778 24 H HN 0.397 nan 8.280 nan 0.000 0.551 25 I N 1.944 122.582 120.570 0.113 0.000 2.428 25 I HA 0.097 4.266 4.170 -0.000 0.000 0.279 25 I C 0.176 176.339 176.117 0.077 0.000 1.040 25 I CA -0.079 61.273 61.300 0.086 0.000 1.171 25 I CB 1.080 39.144 38.000 0.107 0.000 1.312 25 I HN 0.229 nan 8.210 nan 0.000 0.470 26 S N 2.543 118.258 115.700 0.025 0.000 2.638 26 S HA 0.389 4.859 4.470 -0.000 0.000 0.298 26 S C 0.994 175.619 174.600 0.042 0.000 1.111 26 S CA -0.437 57.761 58.200 -0.004 0.000 1.027 26 S CB 1.734 64.830 63.200 -0.174 0.000 1.064 26 S HN 0.524 nan 8.310 nan 0.000 0.525 27 S N 1.340 117.071 115.700 0.050 0.000 2.528 27 S HA 0.118 4.588 4.470 -0.000 0.000 0.219 27 S C 0.421 175.048 174.600 0.045 0.000 0.985 27 S CA 0.119 58.355 58.200 0.060 0.000 0.914 27 S CB 0.088 63.320 63.200 0.054 0.000 0.776 27 S HN 0.770 nan 8.310 nan 0.000 0.526 28 T N 2.857 117.438 114.554 0.045 0.000 2.889 28 T HA 0.177 4.527 4.350 -0.000 0.000 0.291 28 T C -0.303 174.395 174.700 -0.005 0.000 0.995 28 T CA -0.588 61.543 62.100 0.052 0.000 1.092 28 T CB 0.932 69.901 68.868 0.168 0.000 0.954 28 T HN 0.048 nan 8.240 nan 0.000 0.506 29 D N 1.401 121.781 120.400 -0.034 0.000 2.424 29 D HA 0.153 4.793 4.640 -0.000 0.000 0.244 29 D C 1.051 177.315 176.300 -0.059 0.000 1.134 29 D CA -0.354 53.585 54.000 -0.102 0.000 0.881 29 D CB 1.049 41.792 40.800 -0.095 0.000 1.191 29 D HN 0.568 nan 8.370 nan 0.000 0.445 30 A N 4.594 127.347 122.820 -0.112 0.000 2.172 30 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 30 A C 1.952 179.510 177.584 -0.043 0.000 1.154 30 A CA 1.075 53.071 52.037 -0.069 0.000 0.701 30 A CB -0.302 18.638 19.000 -0.101 0.000 0.789 30 A HN 0.675 nan 8.150 nan 0.000 0.465 31 K N -0.089 120.268 120.400 -0.071 0.000 2.217 31 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 31 K C 1.352 177.925 176.600 -0.045 0.000 1.051 31 K CA 1.646 57.885 56.287 -0.080 0.000 0.952 31 K CB -0.021 32.422 32.500 -0.096 0.000 0.736 31 K HN 0.493 nan 8.250 nan 0.000 0.453 32 V N -2.970 116.932 119.914 -0.020 0.000 3.562 32 V HA 0.171 4.291 4.120 -0.000 0.000 0.270 32 V C 0.503 176.581 176.094 -0.026 0.000 1.418 32 V CA -0.709 61.580 62.300 -0.019 0.000 1.033 32 V CB -0.863 30.945 31.823 -0.026 0.000 0.820 32 V HN 0.132 nan 8.190 nan 0.000 0.441 33 Y N 2.822 123.046 120.300 -0.127 0.000 2.810 33 Y HA 0.309 4.858 4.550 -0.000 0.000 0.332 33 Y C 0.164 175.910 175.900 -0.258 0.000 1.243 33 Y CA 0.104 58.104 58.100 -0.166 0.000 1.537 33 Y CB 0.358 38.722 38.460 -0.161 0.000 1.265 33 Y HN 0.151 nan 8.280 nan 0.000 0.572 34 I N 9.256 129.228 120.570 -0.997 0.000 2.330 34 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 34 I C -2.278 173.174 176.117 -1.108 0.000 1.001 34 I CA -2.554 58.196 61.300 -0.917 0.000 1.193 34 I CB 0.785 38.469 38.000 -0.527 0.000 1.345 34 I HN 0.526 nan 8.210 nan 0.000 0.461 35 P HA 0.215 nan 4.420 nan 0.000 0.271 35 P C 0.767 177.932 177.300 -0.225 0.000 1.216 35 P CA -0.079 62.821 63.100 -0.332 0.000 0.776 35 P CB 0.660 32.266 31.700 -0.156 0.000 0.881 36 T N -1.031 113.466 114.554 -0.096 0.000 3.023 36 T HA 0.211 4.561 4.350 -0.000 0.000 0.249 36 T C 1.106 175.830 174.700 0.041 0.000 1.050 36 T CA 0.192 62.273 62.100 -0.031 0.000 1.088 36 T CB -0.469 68.381 68.868 -0.030 0.000 0.946 36 T HN 0.444 nan 8.240 nan 0.000 0.480 37 G N 0.947 109.794 108.800 0.078 0.000 2.562 37 G HA2 0.418 4.377 3.960 -0.000 0.000 0.275 37 G HA3 0.418 4.377 3.960 -0.000 0.000 0.275 37 G C 0.032 174.990 174.900 0.096 0.000 1.196 37 G CA -0.604 44.551 45.100 0.092 0.000 0.908 37 G HN 0.198 nan 8.290 nan 0.000 0.524 38 Q N -0.723 119.126 119.800 0.082 0.000 2.365 38 Q HA 0.131 4.471 4.340 -0.000 0.000 0.203 38 Q C 0.971 177.021 176.000 0.084 0.000 0.929 38 Q CA 0.439 56.291 55.803 0.081 0.000 0.948 38 Q CB 0.320 29.094 28.738 0.060 0.000 1.043 38 Q HN 0.587 nan 8.270 nan 0.000 0.505 39 Q N -0.705 119.150 119.800 0.091 0.000 2.240 39 Q HA 0.451 4.791 4.340 -0.000 0.000 0.260 39 Q C -0.560 175.504 176.000 0.107 0.000 1.018 39 Q CA -0.991 54.863 55.803 0.085 0.000 0.898 39 Q CB 1.855 30.635 28.738 0.069 0.000 1.301 39 Q HN -0.057 nan 8.270 nan 0.000 0.469 40 V N 1.661 121.632 119.914 0.095 0.000 2.540 40 V HA 0.026 4.146 4.120 -0.000 0.000 0.297 40 V C -0.020 176.140 176.094 0.110 0.000 1.024 40 V CA 0.579 62.944 62.300 0.107 0.000 1.105 40 V CB 0.667 32.541 31.823 0.084 0.000 0.938 40 V HN 0.712 nan 8.190 nan 0.000 0.482 41 T N 5.277 119.909 114.554 0.130 0.000 2.794 41 T HA 0.604 4.954 4.350 -0.000 0.000 0.280 41 T C -0.403 174.357 174.700 0.099 0.000 0.987 41 T CA -0.368 61.813 62.100 0.135 0.000 0.993 41 T CB 1.503 70.471 68.868 0.167 0.000 0.939 41 T HN 0.389 nan 8.240 nan 0.000 0.449 42 V N 4.712 124.674 119.914 0.079 0.000 2.531 42 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 42 V C -0.519 175.583 176.094 0.013 0.000 1.034 42 V CA -0.908 61.419 62.300 0.045 0.000 0.865 42 V CB 1.797 33.647 31.823 0.045 0.000 0.995 42 V HN 0.728 nan 8.190 nan 0.000 0.424 43 L N 5.323 126.527 121.223 -0.033 0.000 2.296 43 L HA 0.584 4.924 4.340 -0.000 0.000 0.286 43 L C -0.762 176.110 176.870 0.004 0.000 1.023 43 L CA -0.647 54.152 54.840 -0.069 0.000 0.812 43 L CB 1.750 43.687 42.059 -0.203 0.000 1.223 43 L HN 0.405 nan 8.230 nan 0.000 0.421 44 I N 2.407 122.998 120.570 0.034 0.000 2.353 44 I HA 0.314 4.483 4.170 -0.000 0.000 0.293 44 I C -0.328 175.864 176.117 0.125 0.000 0.992 44 I CA -0.263 61.079 61.300 0.070 0.000 1.268 44 I CB 1.043 39.078 38.000 0.057 0.000 1.387 44 I HN 0.601 nan 8.210 nan 0.000 0.478 45 H N 5.747 124.831 119.070 0.024 0.000 2.759 45 H HA 0.333 4.889 4.556 -0.000 0.000 0.354 45 H C -1.442 173.937 175.328 0.084 0.000 1.074 45 H CA -0.602 55.468 56.048 0.036 0.000 1.226 45 H CB 1.453 31.214 29.762 -0.001 0.000 1.648 45 H HN 0.438 nan 8.280 nan 0.000 0.529 46 Y N 5.502 125.461 120.300 -0.568 0.000 2.452 46 Y HA 0.225 4.775 4.550 -0.000 0.000 0.348 46 Y C 0.144 175.679 175.900 -0.609 0.000 0.985 46 Y CA -0.621 57.219 58.100 -0.433 0.000 1.214 46 Y CB 0.070 38.356 38.460 -0.290 0.000 1.136 46 Y HN 0.843 nan 8.280 nan 0.000 0.523 47 C N 3.750 122.681 119.300 -0.616 0.000 2.486 47 C HA 0.549 5.009 4.460 -0.000 0.000 0.279 47 C C 1.268 175.856 174.990 -0.670 0.000 1.302 47 C CA 0.867 59.617 59.018 -0.447 0.000 1.720 47 C CB -1.145 26.503 27.740 -0.153 0.000 2.030 47 C HN 1.152 nan 8.230 nan 0.000 0.490 48 G N -0.886 107.273 108.800 -1.067 0.000 2.362 48 G HA2 0.403 4.363 3.960 -0.000 0.000 0.288 48 G HA3 0.403 4.363 3.960 -0.000 0.000 0.288 48 G C -1.457 173.210 174.900 -0.388 0.000 1.305 48 G CA -0.071 44.534 45.100 -0.825 0.000 0.910 48 G HN 0.247 nan 8.290 nan 0.000 0.518 49 S N -1.842 113.744 115.700 -0.190 0.000 2.588 49 S HA 0.807 5.277 4.470 -0.000 0.000 0.275 49 S C -0.849 173.589 174.600 -0.270 0.000 1.130 49 S CA -0.625 57.427 58.200 -0.248 0.000 0.855 49 S CB 2.114 65.063 63.200 -0.419 0.000 1.116 49 S HN 1.168 nan 8.310 nan 0.000 0.472 50 V N 2.069 121.782 119.914 -0.336 0.000 2.604 50 V HA 0.588 4.708 4.120 -0.000 0.000 0.305 50 V C -1.529 174.358 176.094 -0.345 0.000 1.043 50 V CA -0.566 61.618 62.300 -0.194 0.000 0.888 50 V CB 1.237 33.007 31.823 -0.090 0.000 0.995 50 V HN 0.802 nan 8.190 nan 0.000 0.429 51 F N 2.647 122.583 119.950 -0.024 0.000 2.444 51 F HA 0.758 5.285 4.527 -0.000 0.000 0.342 51 F C 0.652 176.448 175.800 -0.006 0.000 1.121 51 F CA -0.511 57.477 58.000 -0.020 0.000 0.997 51 F CB 1.666 40.633 39.000 -0.055 0.000 1.130 51 F HN 0.575 nan 8.300 nan 0.000 0.454 52 A N 2.928 125.845 122.820 0.163 0.000 2.322 52 A HA 0.380 4.700 4.320 -0.000 0.000 0.269 52 A C 0.147 177.803 177.584 0.120 0.000 1.094 52 A CA -0.614 51.487 52.037 0.107 0.000 0.807 52 A CB 0.235 19.276 19.000 0.069 0.000 1.047 52 A HN 0.802 nan 8.150 nan 0.000 0.487 53 E N 0.957 121.205 120.200 0.081 0.000 2.418 53 E HA 0.165 4.515 4.350 -0.000 0.000 0.261 53 E C -2.230 174.412 176.600 0.070 0.000 1.070 53 E CA -1.197 55.243 56.400 0.067 0.000 0.931 53 E CB -0.139 29.588 29.700 0.046 0.000 0.954 53 E HN 0.379 nan 8.360 nan 0.000 0.439 54 P HA -0.021 nan 4.420 nan 0.000 0.267 54 P C -0.967 176.358 177.300 0.042 0.000 1.205 54 P CA 0.353 63.488 63.100 0.058 0.000 0.765 54 P CB 0.332 32.063 31.700 0.051 0.000 0.828 55 E N 3.141 123.364 120.200 0.038 0.000 2.222 55 E HA 0.008 4.357 4.350 -0.000 0.000 0.312 55 E C -0.248 176.365 176.600 0.022 0.000 1.263 55 E CA -0.180 56.237 56.400 0.029 0.000 1.356 55 E CB -1.053 28.663 29.700 0.027 0.000 1.180 55 E HN 0.327 nan 8.360 nan 0.000 0.494 56 N N 1.137 119.849 118.700 0.021 0.000 2.738 56 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 56 N C -0.943 174.575 175.510 0.014 0.000 1.047 56 N CA 1.506 54.566 53.050 0.016 0.000 0.707 56 N CB -1.699 36.796 38.487 0.014 0.000 0.937 56 N HN 0.501 nan 8.380 nan 0.000 0.545 57 T N -4.645 109.918 114.554 0.015 0.000 2.908 57 T HA 0.477 4.826 4.350 -0.000 0.000 0.290 57 T C 0.738 175.443 174.700 0.009 0.000 1.034 57 T CA -0.889 61.218 62.100 0.011 0.000 1.010 57 T CB 2.278 71.153 68.868 0.012 0.000 1.068 57 T HN -0.191 nan 8.240 nan 0.000 0.481 58 D N 0.981 121.384 120.400 0.005 0.000 2.219 58 D HA 0.118 4.758 4.640 -0.000 0.000 0.205 58 D C 1.002 177.303 176.300 0.001 0.000 0.970 58 D CA 0.845 54.846 54.000 0.002 0.000 0.851 58 D CB -0.153 40.647 40.800 -0.001 0.000 0.943 58 D HN 0.829 nan 8.370 nan 0.000 0.488 59 A N 0.058 122.877 122.820 -0.001 0.000 2.301 59 A HA 0.430 4.749 4.320 -0.000 0.000 0.312 59 A C 0.107 177.694 177.584 0.004 0.000 1.182 59 A CA -0.409 51.624 52.037 -0.007 0.000 0.826 59 A CB 0.749 19.738 19.000 -0.018 0.000 1.134 59 A HN -0.083 nan 8.150 nan 0.000 0.501 60 T N 2.478 117.036 114.554 0.006 0.000 2.855 60 T HA 0.421 4.771 4.350 -0.000 0.000 0.290 60 T C -0.388 174.329 174.700 0.029 0.000 0.941 60 T CA 0.206 62.329 62.100 0.039 0.000 1.030 60 T CB -0.570 68.336 68.868 0.063 0.000 0.935 60 T HN 0.402 nan 8.240 nan 0.000 0.564 61 V N 4.844 124.789 119.914 0.051 0.000 2.577 61 V HA 0.419 4.539 4.120 -0.000 0.000 0.303 61 V C -0.489 175.684 176.094 0.130 0.000 1.042 61 V CA -0.879 61.448 62.300 0.045 0.000 0.872 61 V CB 2.012 33.838 31.823 0.005 0.000 0.998 61 V HN 0.741 nan 8.190 nan 0.000 0.423 62 Q N 3.022 122.964 119.800 0.237 0.000 2.347 62 Q HA 0.479 4.819 4.340 -0.000 0.000 0.271 62 Q C -0.890 175.265 176.000 0.258 0.000 1.064 62 Q CA -0.839 55.122 55.803 0.262 0.000 0.800 62 Q CB 3.242 32.180 28.738 0.333 0.000 1.304 62 Q HN 0.592 nan 8.270 nan 0.000 0.438 63 K N 2.190 122.687 120.400 0.162 0.000 2.368 63 K HA 0.064 4.383 4.320 -0.000 0.000 0.282 63 K C -0.733 175.910 176.600 0.071 0.000 1.035 63 K CA 0.138 56.481 56.287 0.093 0.000 0.973 63 K CB 0.765 33.289 32.500 0.041 0.000 0.957 63 K HN 0.543 nan 8.250 nan 0.000 0.474 64 Q N 4.880 124.676 119.800 -0.007 0.000 2.331 64 Q HA 0.298 4.638 4.340 -0.000 0.000 0.267 64 Q C -1.772 174.101 176.000 -0.213 0.000 1.006 64 Q CA -0.940 54.731 55.803 -0.221 0.000 0.818 64 Q CB 1.328 29.936 28.738 -0.217 0.000 1.276 64 Q HN 0.524 nan 8.270 nan 0.000 0.450 65 L N 5.929 126.998 121.223 -0.256 0.000 2.280 65 L HA 0.521 4.861 4.340 -0.000 0.000 0.287 65 L C -1.329 175.439 176.870 -0.172 0.000 1.023 65 L CA -0.203 54.534 54.840 -0.172 0.000 0.819 65 L CB 1.126 43.114 42.059 -0.120 0.000 1.212 65 L HN 0.666 nan 8.230 nan 0.000 0.420 66 I N 5.187 125.692 120.570 -0.108 0.000 2.365 66 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 66 I C 0.174 176.291 176.117 0.000 0.000 1.004 66 I CA -0.452 60.836 61.300 -0.020 0.000 1.311 66 I CB 0.892 38.896 38.000 0.007 0.000 1.401 66 I HN 0.503 nan 8.210 nan 0.000 0.491 67 R N 6.743 127.243 120.500 -0.000 0.000 2.387 67 R HA 0.725 5.065 4.340 -0.000 0.000 0.314 67 R C -1.083 175.222 176.300 0.008 0.000 0.958 67 R CA -0.675 55.413 56.100 -0.020 0.000 0.846 67 R CB 1.844 32.103 30.300 -0.067 0.000 1.147 67 R HN 0.547 nan 8.270 nan 0.000 0.447 68 I N 1.520 122.116 120.570 0.043 0.000 2.582 68 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 68 I C -0.206 175.951 176.117 0.067 0.000 1.066 68 I CA -0.583 60.757 61.300 0.066 0.000 1.053 68 I CB 2.415 40.459 38.000 0.074 0.000 1.241 68 I HN 0.624 nan 8.210 nan 0.000 0.421 69 S N 4.196 119.950 115.700 0.090 0.000 2.568 69 S HA 0.924 5.394 4.470 -0.000 0.000 0.302 69 S C -0.697 173.955 174.600 0.087 0.000 1.082 69 S CA -0.743 57.512 58.200 0.091 0.000 1.009 69 S CB 2.263 65.523 63.200 0.100 0.000 1.069 69 S HN 0.752 nan 8.310 nan 0.000 0.500 70 A N 1.785 124.647 122.820 0.071 0.000 2.357 70 A HA 0.711 5.030 4.320 -0.000 0.000 0.295 70 A C -0.370 177.250 177.584 0.059 0.000 1.121 70 A CA -0.695 51.378 52.037 0.061 0.000 0.742 70 A CB 1.071 20.105 19.000 0.056 0.000 1.181 70 A HN 0.765 nan 8.150 nan 0.000 0.454 71 T N 2.617 117.198 114.554 0.044 0.000 2.770 71 T HA 0.518 4.867 4.350 -0.000 0.000 0.283 71 T C 0.211 174.947 174.700 0.059 0.000 0.988 71 T CA -0.386 61.743 62.100 0.047 0.000 0.957 71 T CB 1.018 69.889 68.868 0.004 0.000 0.930 71 T HN 1.172 nan 8.240 nan 0.000 0.443 72 V N 2.326 122.303 119.914 0.104 0.000 2.546 72 V HA 0.680 4.800 4.120 -0.000 0.000 0.284 72 V C -0.332 175.847 176.094 0.142 0.000 1.050 72 V CA -0.577 61.795 62.300 0.120 0.000 0.981 72 V CB 0.460 32.362 31.823 0.132 0.000 0.990 72 V HN 0.838 nan 8.190 nan 0.000 0.474 73 I N 5.958 126.615 120.570 0.145 0.000 2.493 73 I HA 0.625 4.795 4.170 -0.000 0.000 0.279 73 I C -0.563 175.715 176.117 0.268 0.000 1.045 73 I CA -0.611 60.797 61.300 0.180 0.000 1.106 73 I CB 1.779 39.842 38.000 0.105 0.000 1.216 73 I HN 0.800 nan 8.210 nan 0.000 0.459 74 V N 3.683 123.797 119.914 0.333 0.000 3.087 74 V HA 0.584 4.703 4.120 -0.000 0.000 0.306 74 V C -2.621 173.623 176.094 0.251 0.000 1.187 74 V CA -1.532 60.968 62.300 0.332 0.000 0.999 74 V CB 2.284 34.226 31.823 0.198 0.000 1.049 74 V HN 0.269 nan 8.190 nan 0.000 0.431 75 P HA -0.006 nan 4.420 nan 0.000 0.216 75 P C 0.163 177.447 177.300 -0.027 0.000 1.153 75 P CA 1.203 64.222 63.100 -0.136 0.000 0.848 75 P CB 0.106 31.658 31.700 -0.247 0.000 0.787 76 Q N -0.846 118.965 119.800 0.019 0.000 2.267 76 Q HA 0.201 4.540 4.340 -0.000 0.000 0.255 76 Q C 0.997 177.041 176.000 0.075 0.000 0.923 76 Q CA -0.500 55.323 55.803 0.032 0.000 0.925 76 Q CB 1.200 29.950 28.738 0.019 0.000 1.195 76 Q HN -0.041 nan 8.270 nan 0.000 0.417 77 I N 2.447 123.065 120.570 0.081 0.000 2.194 77 I HA -0.363 3.807 4.170 -0.000 0.000 0.246 77 I C 2.017 178.178 176.117 0.072 0.000 1.093 77 I CA 2.348 63.718 61.300 0.117 0.000 1.355 77 I CB -0.231 37.826 38.000 0.096 0.000 1.046 77 I HN 0.795 nan 8.210 nan 0.000 0.413 78 S N -0.399 115.322 115.700 0.036 0.000 2.383 78 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 78 S C 1.801 176.408 174.600 0.011 0.000 1.026 78 S CA 1.270 59.476 58.200 0.010 0.000 0.981 78 S CB -0.776 62.427 63.200 0.006 0.000 0.818 78 S HN 0.512 nan 8.310 nan 0.000 0.472 79 D N 2.326 122.745 120.400 0.032 0.000 2.144 79 D HA 0.116 4.755 4.640 -0.000 0.000 0.200 79 D C 2.252 178.583 176.300 0.051 0.000 0.978 79 D CA 1.297 55.321 54.000 0.040 0.000 0.833 79 D CB -0.566 40.265 40.800 0.051 0.000 0.961 79 D HN 0.559 nan 8.370 nan 0.000 0.470 80 A N 0.747 123.614 122.820 0.079 0.000 1.930 80 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 80 A C 2.330 179.913 177.584 -0.002 0.000 1.175 80 A CA 0.738 52.841 52.037 0.109 0.000 0.627 80 A CB -0.578 18.569 19.000 0.244 0.000 0.815 80 A HN 0.167 nan 8.150 nan 0.000 0.443 81 I N -0.074 120.443 120.570 -0.088 0.000 2.353 81 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 81 I C 2.068 178.125 176.117 -0.100 0.000 1.119 81 I CA 0.829 62.010 61.300 -0.197 0.000 1.417 81 I CB -0.395 37.476 38.000 -0.215 0.000 1.078 81 I HN 0.274 nan 8.210 nan 0.000 0.421 82 N N 1.366 120.038 118.700 -0.047 0.000 2.084 82 N HA -0.133 4.606 4.740 -0.000 0.000 0.190 82 N C 1.949 177.452 175.510 -0.011 0.000 1.030 82 N CA 1.690 54.726 53.050 -0.024 0.000 0.849 82 N CB -0.410 38.073 38.487 -0.007 0.000 1.012 82 N HN 0.327 nan 8.380 nan 0.000 0.423 83 A N 0.847 123.671 122.820 0.006 0.000 1.972 83 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 83 A C 2.212 179.807 177.584 0.018 0.000 1.169 83 A CA 0.914 52.965 52.037 0.024 0.000 0.635 83 A CB -0.619 18.412 19.000 0.050 0.000 0.810 83 A HN 0.221 nan 8.150 nan 0.000 0.446 84 L N -0.083 121.138 121.223 -0.003 0.000 2.093 84 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 84 L C 1.536 178.400 176.870 -0.009 0.000 1.085 84 L CA 2.216 57.052 54.840 -0.006 0.000 0.755 84 L CB -0.562 41.459 42.059 -0.065 0.000 0.904 84 L HN 0.302 nan 8.230 nan 0.000 0.435 85 D N -0.945 119.441 120.400 -0.023 0.000 2.144 85 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 85 D C 2.256 178.555 176.300 -0.001 0.000 0.978 85 D CA 0.649 54.639 54.000 -0.016 0.000 0.833 85 D CB -0.039 40.748 40.800 -0.022 0.000 0.961 85 D HN 0.177 nan 8.370 nan 0.000 0.470 86 R N 0.289 120.792 120.500 0.004 0.000 2.092 86 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 86 R C 2.465 178.775 176.300 0.017 0.000 1.119 86 R CA 0.353 56.460 56.100 0.011 0.000 0.970 86 R CB -0.804 29.505 30.300 0.015 0.000 0.864 86 R HN 0.322 nan 8.270 nan 0.000 0.440 87 L N 0.580 121.816 121.223 0.022 0.000 2.027 87 L HA -0.145 4.194 4.340 -0.000 0.000 0.206 87 L C 2.750 179.637 176.870 0.029 0.000 1.074 87 L CA 1.713 56.570 54.840 0.029 0.000 0.745 87 L CB -0.570 41.511 42.059 0.038 0.000 0.898 87 L HN 0.211 nan 8.230 nan 0.000 0.433 88 R N 0.562 121.077 120.500 0.025 0.000 2.092 88 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 88 R C 2.366 178.680 176.300 0.023 0.000 1.119 88 R CA 1.280 57.396 56.100 0.026 0.000 0.970 88 R CB -0.489 29.823 30.300 0.020 0.000 0.864 88 R HN 0.220 nan 8.270 nan 0.000 0.440 89 R N 0.638 121.148 120.500 0.016 0.000 2.092 89 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 89 R C 1.599 177.910 176.300 0.019 0.000 1.119 89 R CA 1.815 57.924 56.100 0.014 0.000 0.970 89 R CB -0.049 30.256 30.300 0.009 0.000 0.864 89 R HN 0.295 nan 8.270 nan 0.000 0.440 90 S N 0.428 116.141 115.700 0.021 0.000 2.414 90 S HA 0.032 4.502 4.470 -0.000 0.000 0.227 90 S C 1.732 176.350 174.600 0.028 0.000 1.022 90 S CA 0.736 58.949 58.200 0.022 0.000 0.958 90 S CB 0.132 63.345 63.200 0.022 0.000 0.797 90 S HN 0.289 nan 8.310 nan 0.000 0.493 91 L N 0.452 121.695 121.223 0.035 0.000 2.425 91 L HA 0.283 4.623 4.340 -0.000 0.000 0.215 91 L C 1.414 178.318 176.870 0.056 0.000 1.065 91 L CA -0.112 54.754 54.840 0.043 0.000 0.842 91 L CB -0.661 41.425 42.059 0.046 0.000 1.033 91 L HN 0.243 nan 8.230 nan 0.000 0.474 92 G N -0.088 108.745 108.800 0.055 0.000 2.254 92 G HA2 0.302 4.262 3.960 -0.000 0.000 0.253 92 G HA3 0.302 4.262 3.960 -0.000 0.000 0.253 92 G C 1.115 176.062 174.900 0.078 0.000 1.246 92 G CA 0.462 45.603 45.100 0.069 0.000 0.946 92 G HN 0.468 nan 8.290 nan 0.000 0.474 93 G N 1.644 110.519 108.800 0.126 0.000 2.162 93 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 93 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 93 G C 0.632 175.589 174.900 0.094 0.000 0.976 93 G CA 0.491 45.671 45.100 0.133 0.000 0.655 93 G HN 1.649 nan 8.290 nan 0.000 0.533 94 I N -2.000 118.614 120.570 0.072 0.000 2.823 94 I HA 0.671 4.841 4.170 -0.000 0.000 0.290 94 I C 0.229 176.368 176.117 0.037 0.000 1.091 94 I CA -0.951 60.377 61.300 0.047 0.000 1.365 94 I CB 0.687 38.709 38.000 0.036 0.000 1.427 94 I HN -0.105 nan 8.210 nan 0.000 0.583 95 E N 5.216 125.430 120.200 0.023 0.000 2.331 95 E HA 0.480 4.830 4.350 -0.000 0.000 0.272 95 E C -0.695 175.905 176.600 -0.001 0.000 1.036 95 E CA -0.355 56.050 56.400 0.008 0.000 0.864 95 E CB 1.713 31.417 29.700 0.006 0.000 1.035 95 E HN 0.521 nan 8.360 nan 0.000 0.408 96 L N 3.667 124.881 121.223 -0.016 0.000 2.342 96 L HA 0.413 4.753 4.340 -0.000 0.000 0.271 96 L C -2.124 174.731 176.870 -0.026 0.000 1.008 96 L CA -2.195 52.632 54.840 -0.022 0.000 0.818 96 L CB 1.874 43.912 42.059 -0.035 0.000 1.296 96 L HN 0.242 nan 8.230 nan 0.000 0.427 97 P HA 0.086 nan 4.420 nan 0.000 0.276 97 P C -0.756 176.526 177.300 -0.030 0.000 1.230 97 P CA 0.083 63.170 63.100 -0.022 0.000 0.776 97 P CB 0.685 32.375 31.700 -0.016 0.000 0.888 98 D N -0.829 119.555 120.400 -0.027 0.000 2.983 98 D HA -0.143 4.497 4.640 -0.000 0.000 0.225 98 D C -0.319 175.959 176.300 -0.036 0.000 1.174 98 D CA 0.741 54.724 54.000 -0.028 0.000 0.831 98 D CB -1.950 38.835 40.800 -0.024 0.000 1.104 98 D HN 0.355 nan 8.370 nan 0.000 0.421 99 C N 0.912 120.184 119.300 -0.046 0.000 2.397 99 C HA 0.298 4.757 4.460 -0.000 0.000 0.343 99 C C 1.501 176.448 174.990 -0.071 0.000 1.188 99 C CA -0.378 58.601 59.018 -0.066 0.000 1.992 99 C CB 1.629 29.320 27.740 -0.081 0.000 2.358 99 C HN 0.298 nan 8.230 nan 0.000 0.518 100 D N 0.290 120.635 120.400 -0.092 0.000 2.328 100 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 100 D C 0.406 176.639 176.300 -0.112 0.000 1.072 100 D CA 0.060 54.008 54.000 -0.087 0.000 0.850 100 D CB 0.084 40.841 40.800 -0.072 0.000 0.922 100 D HN 0.779 nan 8.370 nan 0.000 0.516 101 R N -2.487 117.920 120.500 -0.156 0.000 2.712 101 R HA 0.589 4.929 4.340 -0.000 0.000 0.272 101 R C -3.232 172.963 176.300 -0.174 0.000 1.032 101 R CA -1.571 54.420 56.100 -0.181 0.000 0.874 101 R CB -0.204 29.883 30.300 -0.355 0.000 1.256 101 R HN -0.274 nan 8.270 nan 0.000 0.468 102 P HA 0.042 nan 4.420 nan 0.000 0.273 102 P C -0.805 176.463 177.300 -0.053 0.000 1.250 102 P CA -0.662 62.438 63.100 -0.000 0.000 0.793 102 P CB 0.350 32.140 31.700 0.150 0.000 1.011 103 L N 1.841 123.092 121.223 0.048 0.000 2.462 103 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 103 L C -1.026 176.023 176.870 0.299 0.000 1.166 103 L CA 0.240 55.127 54.840 0.079 0.000 0.880 103 L CB -0.673 41.427 42.059 0.069 0.000 1.142 103 L HN 0.235 nan 8.230 nan 0.000 0.473 104 W N 5.904 127.207 121.300 0.005 0.000 2.551 104 W HA 0.487 5.147 4.660 -0.000 0.000 0.330 104 W C -0.622 175.902 176.519 0.008 0.000 1.063 104 W CA -1.146 56.202 57.345 0.005 0.000 1.222 104 W CB 1.003 30.465 29.460 0.003 0.000 1.349 104 W HN 0.326 nan 8.180 nan 0.000 0.536 105 L N 2.308 123.643 121.223 0.187 0.000 2.371 105 L HA 0.191 4.530 4.340 -0.000 0.000 0.272 105 L C 1.206 178.134 176.870 0.095 0.000 1.124 105 L CA 0.046 54.949 54.840 0.105 0.000 0.816 105 L CB 1.197 43.285 42.059 0.048 0.000 1.129 105 L HN 0.619 nan 8.230 nan 0.000 0.448 106 E N 1.220 121.471 120.200 0.086 0.000 2.280 106 E HA 0.074 4.424 4.350 -0.000 0.000 0.197 106 E C -0.006 176.625 176.600 0.050 0.000 0.913 106 E CA 0.399 56.843 56.400 0.073 0.000 0.995 106 E CB 0.866 30.613 29.700 0.078 0.000 0.991 106 E HN 0.717 nan 8.360 nan 0.000 0.484 107 S N -0.761 114.971 115.700 0.053 0.000 2.611 107 S HA 0.425 4.894 4.470 -0.000 0.000 0.268 107 S C -1.380 173.260 174.600 0.066 0.000 1.156 107 S CA -1.028 57.204 58.200 0.052 0.000 0.817 107 S CB 1.763 64.993 63.200 0.049 0.000 1.122 107 S HN 0.111 nan 8.310 nan 0.000 0.466 108 E N 0.603 120.850 120.200 0.078 0.000 2.248 108 E HA 0.605 4.955 4.350 -0.000 0.000 0.267 108 E C -1.246 175.445 176.600 0.151 0.000 0.877 108 E CA -0.883 55.586 56.400 0.115 0.000 0.759 108 E CB 2.203 31.968 29.700 0.109 0.000 1.182 108 E HN 0.704 nan 8.360 nan 0.000 0.418 109 K N 1.277 121.787 120.400 0.184 0.000 2.527 109 K HA 0.312 4.632 4.320 -0.000 0.000 0.260 109 K C -1.413 175.276 176.600 0.148 0.000 0.937 109 K CA -0.977 55.413 56.287 0.171 0.000 0.826 109 K CB 1.341 33.891 32.500 0.084 0.000 1.359 109 K HN 0.430 nan 8.250 nan 0.000 0.434 110 Y N 3.821 124.067 120.300 -0.090 0.000 2.465 110 Y HA 0.101 4.651 4.550 -0.000 0.000 0.331 110 Y C 0.465 176.206 175.900 -0.265 0.000 1.102 110 Y CA -0.429 57.388 58.100 -0.471 0.000 1.358 110 Y CB 0.511 38.701 38.460 -0.450 0.000 1.213 110 Y HN 0.681 nan 8.280 nan 0.000 0.525 111 I N 4.169 124.267 120.570 -0.786 0.000 2.556 111 I HA 0.285 4.454 4.170 -0.000 0.000 0.251 111 I C 1.266 176.929 176.117 -0.757 0.000 1.105 111 I CA 1.365 62.326 61.300 -0.564 0.000 1.436 111 I CB -0.941 36.863 38.000 -0.327 0.000 1.139 111 I HN 0.794 nan 8.210 nan 0.000 0.438 112 G N 0.141 108.261 108.800 -1.133 0.000 2.317 112 G HA2 0.124 4.084 3.960 -0.000 0.000 0.293 112 G HA3 0.124 4.084 3.960 -0.000 0.000 0.293 112 G C -1.422 173.252 174.900 -0.377 0.000 1.287 112 G CA -0.145 44.505 45.100 -0.751 0.000 0.850 112 G HN 0.009 nan 8.290 nan 0.000 0.515 113 D N -0.489 119.873 120.400 -0.064 0.000 2.673 113 D HA 0.525 5.165 4.640 -0.000 0.000 0.278 113 D C 0.998 177.339 176.300 0.069 0.000 1.393 113 D CA 0.639 54.681 54.000 0.070 0.000 0.805 113 D CB 0.309 41.198 40.800 0.148 0.000 1.110 113 D HN 0.768 nan 8.370 nan 0.000 0.476 114 A N 0.642 123.486 122.820 0.039 0.000 2.567 114 A HA 0.404 4.724 4.320 -0.000 0.000 0.240 114 A C 1.571 179.238 177.584 0.138 0.000 1.053 114 A CA 0.621 52.693 52.037 0.057 0.000 0.755 114 A CB -0.299 18.714 19.000 0.021 0.000 0.978 114 A HN 1.123 nan 8.150 nan 0.000 0.507 115 A N 2.594 125.483 122.820 0.114 0.000 2.826 115 A HA -0.260 4.060 4.320 -0.000 0.000 0.274 115 A C 0.942 178.618 177.584 0.153 0.000 1.443 115 A CA 1.596 53.729 52.037 0.160 0.000 0.833 115 A CB -2.319 16.809 19.000 0.214 0.000 1.023 115 A HN 2.375 nan 8.150 nan 0.000 0.600 116 N N -3.374 115.354 118.700 0.046 0.000 2.818 116 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 116 N C -0.624 174.706 175.510 -0.301 0.000 1.108 116 N CA 0.944 53.922 53.050 -0.120 0.000 0.745 116 N CB -1.028 37.340 38.487 -0.199 0.000 1.104 116 N HN 0.705 nan 8.380 nan 0.000 0.557 117 F N 0.819 120.786 119.950 0.028 0.000 2.493 117 F HA 0.384 4.910 4.527 -0.000 0.000 0.329 117 F C 0.796 176.629 175.800 0.056 0.000 1.126 117 F CA -0.758 57.269 58.000 0.045 0.000 0.937 117 F CB 1.295 40.318 39.000 0.039 0.000 1.146 117 F HN 0.018 nan 8.300 nan 0.000 0.442 118 C N 4.903 124.348 119.300 0.242 0.000 2.499 118 C HA 0.639 5.099 4.460 -0.000 0.000 0.386 118 C C 0.064 175.189 174.990 0.226 0.000 1.293 118 C CA -0.618 58.543 59.018 0.239 0.000 1.884 118 C CB -0.781 27.124 27.740 0.275 0.000 2.509 118 C HN 0.875 nan 8.230 nan 0.000 0.566 119 R N 4.345 124.892 120.500 0.077 0.000 2.439 119 R HA 0.528 4.868 4.340 -0.000 0.000 0.310 119 R C -1.732 174.492 176.300 -0.127 0.000 0.955 119 R CA -0.211 55.891 56.100 0.004 0.000 0.853 119 R CB 1.354 31.599 30.300 -0.091 0.000 1.171 119 R HN 0.745 nan 8.270 nan 0.000 0.449 120 Y N 0.789 121.123 120.300 0.057 0.000 2.391 120 Y HA 0.597 5.147 4.550 -0.000 0.000 0.341 120 Y C -0.182 175.743 175.900 0.042 0.000 0.965 120 Y CA -0.799 57.346 58.100 0.076 0.000 1.067 120 Y CB 2.428 40.961 38.460 0.122 0.000 1.199 120 Y HN 0.664 nan 8.280 nan 0.000 0.450 121 A N 3.674 126.596 122.820 0.170 0.000 2.317 121 A HA 0.682 5.002 4.320 -0.000 0.000 0.327 121 A C -1.695 175.961 177.584 0.120 0.000 1.178 121 A CA -0.635 51.467 52.037 0.109 0.000 0.817 121 A CB 0.856 19.883 19.000 0.045 0.000 1.189 121 A HN 0.667 nan 8.150 nan 0.000 0.489 122 L N 2.332 123.612 121.223 0.096 0.000 2.265 122 L HA 0.546 4.886 4.340 -0.000 0.000 0.289 122 L C -1.233 175.679 176.870 0.071 0.000 1.033 122 L CA -0.201 54.688 54.840 0.082 0.000 0.814 122 L CB 1.055 43.156 42.059 0.071 0.000 1.203 122 L HN 0.567 nan 8.230 nan 0.000 0.423 123 D N 6.031 126.472 120.400 0.068 0.000 2.177 123 D HA 0.621 5.260 4.640 -0.000 0.000 0.247 123 D C -0.344 175.997 176.300 0.068 0.000 1.063 123 D CA 0.220 54.258 54.000 0.062 0.000 0.867 123 D CB 1.654 42.485 40.800 0.053 0.000 1.168 123 D HN 0.529 nan 8.370 nan 0.000 0.445 124 M N 0.329 119.970 119.600 0.068 0.000 2.631 124 M HA 0.447 4.927 4.480 -0.000 0.000 0.288 124 M C -0.320 176.025 176.300 0.074 0.000 1.260 124 M CA -0.787 54.563 55.300 0.084 0.000 0.842 124 M CB 2.704 35.353 32.600 0.081 0.000 1.743 124 M HN 0.293 nan 8.290 nan 0.000 0.461 125 T N -1.004 113.606 114.554 0.094 0.000 2.900 125 T HA 0.953 5.303 4.350 -0.000 0.000 0.295 125 T C -1.005 173.685 174.700 -0.016 0.000 1.044 125 T CA -0.816 61.310 62.100 0.044 0.000 0.995 125 T CB 1.961 70.863 68.868 0.056 0.000 1.072 125 T HN 0.845 nan 8.240 nan 0.000 0.473 126 A N 1.178 123.957 122.820 -0.069 0.000 2.430 126 A HA 0.930 5.250 4.320 -0.000 0.000 0.300 126 A C -0.314 177.169 177.584 -0.169 0.000 1.124 126 A CA -0.915 51.042 52.037 -0.132 0.000 0.766 126 A CB 1.853 20.803 19.000 -0.082 0.000 1.328 126 A HN 1.140 nan 8.150 nan 0.000 0.424 127 S N -0.746 114.832 115.700 -0.205 0.000 2.541 127 S HA 0.818 5.288 4.470 -0.000 0.000 0.280 127 S C -0.632 173.891 174.600 -0.129 0.000 1.112 127 S CA 0.085 58.174 58.200 -0.184 0.000 0.925 127 S CB 1.764 64.810 63.200 -0.258 0.000 1.067 127 S HN 1.380 nan 8.310 nan 0.000 0.479 128 T N 2.557 117.061 114.554 -0.083 0.000 2.731 128 T HA 0.636 4.986 4.350 -0.000 0.000 0.300 128 T C -2.183 172.526 174.700 0.015 0.000 1.283 128 T CA -0.447 61.631 62.100 -0.035 0.000 1.005 128 T CB 1.232 70.090 68.868 -0.017 0.000 1.420 128 T HN 0.517 nan 8.240 nan 0.000 0.503 129 L N 2.832 124.079 121.223 0.039 0.000 2.319 129 L HA 0.662 5.002 4.340 -0.000 0.000 0.281 129 L C -0.965 175.981 176.870 0.128 0.000 1.005 129 L CA -0.729 54.156 54.840 0.076 0.000 0.828 129 L CB 0.697 42.770 42.059 0.024 0.000 1.227 129 L HN 0.651 nan 8.230 nan 0.000 0.415 130 F N 6.535 126.543 119.950 0.097 0.000 2.472 130 F HA 0.529 5.056 4.527 -0.000 0.000 0.364 130 F C -0.436 175.391 175.800 0.045 0.000 1.090 130 F CA -0.265 57.796 58.000 0.101 0.000 1.188 130 F CB 0.317 39.430 39.000 0.187 0.000 1.105 130 F HN 0.330 nan 8.300 nan 0.000 0.536 131 I N 7.138 127.228 120.570 -0.799 0.000 2.382 131 I HA 0.392 4.562 4.170 -0.000 0.000 0.285 131 I C 0.076 175.616 176.117 -0.962 0.000 1.007 131 I CA -0.936 59.969 61.300 -0.657 0.000 1.142 131 I CB 1.254 39.072 38.000 -0.302 0.000 1.289 131 I HN 0.799 nan 8.210 nan 0.000 0.453 132 A N 6.326 128.664 122.820 -0.803 0.000 2.445 132 A HA 0.259 4.579 4.320 -0.000 0.000 0.242 132 A C 0.346 177.794 177.584 -0.227 0.000 1.075 132 A CA -0.389 51.374 52.037 -0.457 0.000 0.777 132 A CB 0.226 19.189 19.000 -0.061 0.000 1.013 132 A HN 0.652 nan 8.150 nan 0.000 0.493 133 E N 1.397 121.522 120.200 -0.124 0.000 2.413 133 E HA 0.126 4.476 4.350 -0.000 0.000 0.263 133 E C -0.005 176.566 176.600 -0.049 0.000 1.015 133 E CA 0.459 56.815 56.400 -0.073 0.000 0.916 133 E CB 0.530 30.212 29.700 -0.031 0.000 0.947 133 E HN 0.675 nan 8.360 nan 0.000 0.440 134 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 134 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 134 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 134 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 134 Q HN 0.000 nan 8.270 nan 0.000 0.481