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 2cam_1_B DATA FIRST_RESID 2 DATA SEQUENCE REcSLTGEWT NDLGSNMTIG AVNSDGEFTG TYITAVTATS NEIKESPLHG DATA SEQUENCE TENTINKRTQ PTFGFTVNWK FSESTTVFTG QcFIDRNGKE VLKTMWLLRS DATA SEQUENCE SVNDIGDDWK ATRVGINIFT RLLT 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.326 176.300 0.043 0.000 0.893 2 R CA 0.000 56.128 56.100 0.047 0.000 0.921 2 R CB 0.000 30.322 30.300 0.036 0.000 0.687 3 E N 3.118 123.345 120.200 0.045 0.000 2.274 3 E HA -0.126 4.225 4.350 0.001 0.000 0.293 3 E C -1.559 175.072 176.600 0.051 0.000 1.089 3 E CA 0.397 56.820 56.400 0.039 0.000 0.857 3 E CB -1.016 28.700 29.700 0.027 0.000 1.259 3 E HN 0.701 nan 8.360 nan 0.000 0.424 4 c N 2.568 121.204 118.600 0.060 0.000 2.645 4 c HA 0.360 4.931 4.570 0.001 0.000 0.451 4 c C 0.908 175.033 174.090 0.058 0.000 1.018 4 c CA 0.498 56.875 56.329 0.080 0.000 1.180 4 c CB -1.423 41.136 42.510 0.080 0.000 1.563 4 c HN 0.488 nan 8.230 nan 0.000 0.551 5 S N 2.857 118.593 115.700 0.060 0.000 2.549 5 S HA 0.245 4.716 4.470 0.001 0.000 0.279 5 S C 0.980 175.624 174.600 0.074 0.000 1.321 5 S CA -0.530 57.689 58.200 0.031 0.000 1.054 5 S CB 0.533 63.739 63.200 0.011 0.000 0.899 5 S HN 0.688 nan 8.310 nan 0.000 0.497 6 L N 4.401 125.581 121.223 -0.072 0.000 2.156 6 L HA 0.082 4.423 4.340 0.001 0.000 0.208 6 L C 1.589 178.438 176.870 -0.036 0.000 1.095 6 L CA 1.186 55.904 54.840 -0.205 0.000 0.770 6 L CB -1.053 40.621 42.059 -0.641 0.000 0.914 6 L HN 0.640 nan 8.230 nan 0.000 0.439 7 T N 0.230 114.741 114.554 -0.072 0.000 2.946 7 T HA 0.429 4.780 4.350 0.001 0.000 0.311 7 T C 0.527 175.203 174.700 -0.041 0.000 1.063 7 T CA 0.698 62.760 62.100 -0.064 0.000 1.139 7 T CB 0.319 69.145 68.868 -0.070 0.000 0.994 7 T HN 0.595 nan 8.240 nan 0.000 0.547 8 G N 2.239 110.987 108.800 -0.086 0.000 2.316 8 G HA2 0.080 4.041 3.960 0.001 0.000 0.349 8 G HA3 0.080 4.041 3.960 0.001 0.000 0.349 8 G C -1.765 172.996 174.900 -0.232 0.000 1.274 8 G CA -0.999 43.966 45.100 -0.225 0.000 1.018 8 G HN 0.676 nan 8.290 nan 0.000 0.486 9 E N -0.655 119.302 120.200 -0.405 0.000 2.171 9 E HA 0.586 4.937 4.350 0.001 0.000 0.271 9 E C -1.273 175.085 176.600 -0.404 0.000 0.916 9 E CA -0.465 55.775 56.400 -0.266 0.000 0.774 9 E CB 1.843 31.442 29.700 -0.169 0.000 1.128 9 E HN 0.459 nan 8.360 nan 0.000 0.403 10 W N 0.791 122.054 121.300 -0.061 0.000 2.962 10 W HA 0.490 5.150 4.660 0.001 0.000 0.341 10 W C -0.090 176.494 176.519 0.107 0.000 1.155 10 W CA -0.688 56.679 57.345 0.036 0.000 1.165 10 W CB 2.140 31.613 29.460 0.023 0.000 1.435 10 W HN 0.257 nan 8.180 nan 0.000 0.546 11 T N 1.569 116.377 114.554 0.424 0.000 2.903 11 T HA 0.503 4.854 4.350 0.001 0.000 0.299 11 T C -0.744 174.055 174.700 0.165 0.000 1.093 11 T CA -0.616 61.632 62.100 0.246 0.000 1.002 11 T CB 0.778 69.707 68.868 0.101 0.000 1.127 11 T HN 0.513 nan 8.240 nan 0.000 0.488 12 N N 1.408 120.050 118.700 -0.095 0.000 2.619 12 N HA 0.323 5.064 4.740 0.001 0.000 0.294 12 N C 0.786 176.205 175.510 -0.152 0.000 1.279 12 N CA -0.553 52.264 53.050 -0.388 0.000 0.867 12 N CB 0.517 38.392 38.487 -1.021 0.000 1.329 12 N HN 0.649 nan 8.380 nan 0.000 0.557 13 D N -0.567 119.747 120.400 -0.144 0.000 2.351 13 D HA -0.128 4.513 4.640 0.001 0.000 0.216 13 D C 0.687 176.985 176.300 -0.004 0.000 0.968 13 D CA 0.930 54.907 54.000 -0.037 0.000 0.899 13 D CB -0.110 40.688 40.800 -0.003 0.000 0.907 13 D HN 0.441 nan 8.370 nan 0.000 0.514 14 L N -1.138 120.081 121.223 -0.006 0.000 2.906 14 L HA 0.427 4.768 4.340 0.001 0.000 0.255 14 L C 1.675 178.557 176.870 0.021 0.000 1.166 14 L CA 0.398 55.254 54.840 0.027 0.000 0.977 14 L CB 1.082 43.179 42.059 0.064 0.000 1.313 14 L HN 0.221 nan 8.230 nan 0.000 0.549 15 G N -1.462 107.341 108.800 0.004 0.000 2.195 15 G HA2 -0.254 3.707 3.960 0.001 0.000 0.224 15 G HA3 -0.254 3.707 3.960 0.001 0.000 0.224 15 G C 0.439 175.343 174.900 0.007 0.000 0.990 15 G CA 0.132 45.236 45.100 0.007 0.000 0.639 15 G HN 0.244 nan 8.290 nan 0.000 0.514 16 S N 1.197 116.906 115.700 0.016 0.000 2.601 16 S HA 0.597 5.067 4.470 0.001 0.000 0.271 16 S C 0.194 174.769 174.600 -0.042 0.000 1.305 16 S CA -0.414 57.784 58.200 -0.002 0.000 1.022 16 S CB 0.970 64.219 63.200 0.082 0.000 0.940 16 S HN 0.474 nan 8.310 nan 0.000 0.525 17 N N 1.604 120.231 118.700 -0.121 0.000 2.292 17 N HA 0.618 5.359 4.740 0.001 0.000 0.303 17 N C -0.845 174.524 175.510 -0.234 0.000 1.140 17 N CA -0.541 52.459 53.050 -0.085 0.000 0.788 17 N CB 1.964 40.424 38.487 -0.046 0.000 1.361 17 N HN 0.666 nan 8.380 nan 0.000 0.489 18 M N -0.197 119.343 119.600 -0.099 0.000 2.414 18 M HA 0.334 4.815 4.480 0.001 0.000 0.287 18 M C -1.741 174.528 176.300 -0.051 0.000 1.181 18 M CA -0.494 54.705 55.300 -0.168 0.000 0.933 18 M CB 2.410 34.823 32.600 -0.311 0.000 1.732 18 M HN 0.463 nan 8.290 nan 0.000 0.486 19 T N 3.631 118.133 114.554 -0.086 0.000 2.861 19 T HA 0.724 5.075 4.350 0.001 0.000 0.287 19 T C -1.170 173.473 174.700 -0.094 0.000 1.003 19 T CA -0.569 61.498 62.100 -0.055 0.000 0.977 19 T CB 1.101 69.933 68.868 -0.060 0.000 0.996 19 T HN 0.703 nan 8.240 nan 0.000 0.448 20 I N 3.872 124.395 120.570 -0.077 0.000 2.406 20 I HA 0.531 4.702 4.170 0.001 0.000 0.290 20 I C 1.218 177.276 176.117 -0.099 0.000 0.999 20 I CA -0.996 60.217 61.300 -0.145 0.000 1.124 20 I CB 1.812 39.637 38.000 -0.291 0.000 1.289 20 I HN 0.895 nan 8.210 nan 0.000 0.441 21 G N 3.796 112.558 108.800 -0.062 0.000 2.494 21 G HA2 0.565 4.526 3.960 0.001 0.000 0.270 21 G HA3 0.565 4.526 3.960 0.001 0.000 0.270 21 G C -0.115 174.770 174.900 -0.025 0.000 1.423 21 G CA -0.452 44.628 45.100 -0.034 0.000 1.055 21 G HN 0.736 nan 8.290 nan 0.000 0.536 22 A N -1.341 121.478 122.820 -0.002 0.000 2.462 22 A HA 0.463 4.784 4.320 0.001 0.000 0.243 22 A C 0.077 177.692 177.584 0.052 0.000 1.076 22 A CA -0.172 51.870 52.037 0.008 0.000 0.773 22 A CB 0.314 19.319 19.000 0.007 0.000 1.010 22 A HN 0.725 nan 8.150 nan 0.000 0.493 23 V N 4.552 124.493 119.914 0.045 0.000 2.406 23 V HA 0.170 4.291 4.120 0.001 0.000 0.272 23 V C 0.586 176.727 176.094 0.077 0.000 1.043 23 V CA -0.642 61.720 62.300 0.103 0.000 0.915 23 V CB 0.457 32.329 31.823 0.082 0.000 0.988 23 V HN 1.093 nan 8.190 nan 0.000 0.466 24 N N 3.901 122.651 118.700 0.085 0.000 2.328 24 N HA 0.117 4.857 4.740 0.001 0.000 0.277 24 N C 1.169 176.709 175.510 0.049 0.000 1.286 24 N CA 0.116 53.198 53.050 0.053 0.000 0.949 24 N CB 0.088 38.600 38.487 0.042 0.000 1.136 24 N HN 0.358 nan 8.380 nan 0.000 0.550 25 S N -0.849 114.871 115.700 0.034 0.000 2.359 25 S HA -0.144 4.327 4.470 0.001 0.000 0.224 25 S C 0.777 175.396 174.600 0.032 0.000 1.035 25 S CA 1.442 59.660 58.200 0.029 0.000 1.018 25 S CB -0.479 62.734 63.200 0.020 0.000 0.876 25 S HN 0.634 nan 8.310 nan 0.000 0.448 26 D N 0.658 121.075 120.400 0.029 0.000 2.371 26 D HA 0.161 4.802 4.640 0.001 0.000 0.221 26 D C 1.478 177.802 176.300 0.040 0.000 0.986 26 D CA 0.896 54.912 54.000 0.026 0.000 0.899 26 D CB -0.358 40.450 40.800 0.014 0.000 0.902 26 D HN 0.554 nan 8.370 nan 0.000 0.530 27 G N 1.077 109.914 108.800 0.062 0.000 2.141 27 G HA2 -0.272 3.689 3.960 0.001 0.000 0.242 27 G HA3 -0.272 3.689 3.960 0.001 0.000 0.242 27 G C -0.046 174.938 174.900 0.139 0.000 0.982 27 G CA -0.158 45.005 45.100 0.105 0.000 0.662 27 G HN 0.382 nan 8.290 nan 0.000 0.527 28 E N -0.505 119.741 120.200 0.076 0.000 2.313 28 E HA 0.678 5.028 4.350 0.001 0.000 0.272 28 E C 0.026 176.691 176.600 0.108 0.000 1.038 28 E CA -0.281 56.117 56.400 -0.004 0.000 0.863 28 E CB 0.813 30.488 29.700 -0.040 0.000 1.060 28 E HN 0.727 nan 8.360 nan 0.000 0.402 29 F N -1.712 118.244 119.950 0.011 0.000 2.693 29 F HA 0.602 5.129 4.527 0.001 0.000 0.309 29 F C -0.762 175.010 175.800 -0.047 0.000 1.129 29 F CA -1.012 56.971 58.000 -0.029 0.000 0.948 29 F CB 1.157 40.115 39.000 -0.071 0.000 1.315 29 F HN 0.391 nan 8.300 nan 0.000 0.447 30 T N -1.149 113.490 114.554 0.142 0.000 2.888 30 T HA 1.016 5.367 4.350 0.001 0.000 0.288 30 T C -0.364 174.305 174.700 -0.051 0.000 1.063 30 T CA -0.455 61.606 62.100 -0.065 0.000 1.010 30 T CB 1.606 70.413 68.868 -0.100 0.000 1.214 30 T HN 1.975 nan 8.240 nan 0.000 0.533 31 G N -0.434 108.253 108.800 -0.188 0.000 2.348 31 G HA2 0.532 4.492 3.960 0.001 0.000 0.296 31 G HA3 0.532 4.492 3.960 0.001 0.000 0.296 31 G C -1.008 173.801 174.900 -0.152 0.000 1.258 31 G CA -0.016 45.001 45.100 -0.138 0.000 0.868 31 G HN 1.307 nan 8.290 nan 0.000 0.488 32 T N -1.939 112.549 114.554 -0.111 0.000 2.893 32 T HA 0.664 5.015 4.350 0.001 0.000 0.293 32 T C -1.976 172.717 174.700 -0.012 0.000 1.027 32 T CA -0.514 61.556 62.100 -0.050 0.000 0.988 32 T CB 1.831 70.689 68.868 -0.015 0.000 1.043 32 T HN 0.884 nan 8.240 nan 0.000 0.461 33 Y N 3.804 124.063 120.300 -0.068 0.000 2.328 33 Y HA 0.647 5.198 4.550 0.001 0.000 0.336 33 Y C -1.056 174.927 175.900 0.139 0.000 0.960 33 Y CA -1.304 56.800 58.100 0.006 0.000 1.134 33 Y CB 0.929 39.359 38.460 -0.051 0.000 1.166 33 Y HN 0.636 nan 8.280 nan 0.000 0.464 34 I N 5.316 125.828 120.570 -0.096 0.000 2.371 34 I HA 0.243 4.414 4.170 0.001 0.000 0.282 34 I C 0.314 176.463 176.117 0.055 0.000 1.031 34 I CA -0.208 61.120 61.300 0.047 0.000 1.180 34 I CB 1.287 39.280 38.000 -0.011 0.000 1.336 34 I HN 0.511 nan 8.210 nan 0.000 0.467 35 T N 3.458 118.176 114.554 0.274 0.000 2.902 35 T HA 0.752 5.102 4.350 0.001 0.000 0.280 35 T C 0.862 175.615 174.700 0.089 0.000 0.992 35 T CA 0.171 62.435 62.100 0.273 0.000 1.015 35 T CB 1.292 70.439 68.868 0.465 0.000 1.044 35 T HN 0.634 nan 8.240 nan 0.000 0.520 36 A N 2.294 125.163 122.820 0.082 0.000 2.182 36 A HA 0.457 4.778 4.320 0.001 0.000 0.222 36 A C 0.480 178.058 177.584 -0.010 0.000 1.904 36 A CA 0.464 52.515 52.037 0.022 0.000 0.808 36 A CB -0.628 18.394 19.000 0.037 0.000 1.404 36 A HN 0.856 nan 8.150 nan 0.000 0.587 37 V N -0.381 119.539 119.914 0.010 0.000 2.427 37 V HA 0.540 4.660 4.120 0.001 0.000 0.268 37 V C 0.229 176.273 176.094 -0.083 0.000 1.046 37 V CA 0.619 62.903 62.300 -0.027 0.000 0.970 37 V CB 0.430 32.252 31.823 -0.001 0.000 1.001 37 V HN 0.426 nan 8.190 nan 0.000 0.476 38 T N 3.787 118.272 114.554 -0.115 0.000 3.741 38 T HA 0.535 4.886 4.350 0.001 0.000 0.242 38 T C 0.869 175.504 174.700 -0.108 0.000 1.042 38 T CA 0.516 62.523 62.100 -0.156 0.000 1.278 38 T CB -0.585 68.171 68.868 -0.187 0.000 0.994 38 T HN 2.083 nan 8.240 nan 0.000 0.594 39 A N 0.902 123.664 122.820 -0.098 0.000 2.714 39 A HA -0.149 4.172 4.320 0.001 0.000 0.305 39 A C 1.061 178.616 177.584 -0.048 0.000 1.520 39 A CA 1.810 53.809 52.037 -0.064 0.000 0.879 39 A CB -2.280 16.679 19.000 -0.068 0.000 0.976 39 A HN 1.480 nan 8.150 nan 0.000 0.487 40 T N -2.010 112.511 114.554 -0.055 0.000 5.420 40 T HA 0.185 4.536 4.350 0.001 0.000 0.275 40 T C -0.005 174.647 174.700 -0.079 0.000 0.910 40 T CA 0.841 62.910 62.100 -0.052 0.000 0.379 40 T CB -1.685 67.161 68.868 -0.038 0.000 0.453 40 T HN 1.693 nan 8.240 nan 0.000 0.190 41 S N 2.566 118.214 115.700 -0.086 0.000 3.722 41 S HA -0.076 4.395 4.470 0.001 0.000 0.446 41 S C 0.215 174.736 174.600 -0.132 0.000 1.120 41 S CA 0.869 59.005 58.200 -0.107 0.000 0.854 41 S CB 0.022 63.181 63.200 -0.068 0.000 0.669 41 S HN 0.733 nan 8.310 nan 0.000 0.454 42 N N 0.979 119.564 118.700 -0.192 0.000 2.453 42 N HA 0.181 4.921 4.740 0.001 0.000 0.290 42 N C 0.881 176.301 175.510 -0.150 0.000 1.250 42 N CA -0.760 52.170 53.050 -0.199 0.000 0.815 42 N CB 0.940 39.226 38.487 -0.335 0.000 1.381 42 N HN 0.557 nan 8.380 nan 0.000 0.510 43 E N 0.862 120.992 120.200 -0.117 0.000 1.891 43 E HA -0.154 4.196 4.350 0.001 0.000 0.221 43 E C 0.087 176.640 176.600 -0.078 0.000 0.927 43 E CA 1.437 57.790 56.400 -0.079 0.000 0.909 43 E CB -0.094 29.570 29.700 -0.060 0.000 0.807 43 E HN 0.526 nan 8.360 nan 0.000 0.591 44 I N 1.364 121.894 120.570 -0.068 0.000 2.641 44 I HA 0.136 4.307 4.170 0.001 0.000 0.275 44 I C -0.725 175.374 176.117 -0.030 0.000 1.129 44 I CA -0.259 61.015 61.300 -0.043 0.000 1.094 44 I CB 1.191 39.179 38.000 -0.020 0.000 1.232 44 I HN -0.099 nan 8.210 nan 0.000 0.503 45 K N 5.577 125.943 120.400 -0.058 0.000 2.235 45 K HA 0.474 4.795 4.320 0.001 0.000 0.266 45 K C -0.343 176.357 176.600 0.167 0.000 0.980 45 K CA -0.564 55.725 56.287 0.003 0.000 0.849 45 K CB 2.236 34.615 32.500 -0.202 0.000 1.098 45 K HN 0.581 nan 8.250 nan 0.000 0.445 46 E N 1.304 121.628 120.200 0.206 0.000 2.179 46 E HA 0.427 4.778 4.350 0.001 0.000 0.275 46 E C -0.971 175.800 176.600 0.286 0.000 0.945 46 E CA -0.715 55.826 56.400 0.234 0.000 0.792 46 E CB 1.521 31.299 29.700 0.130 0.000 1.125 46 E HN 0.296 nan 8.360 nan 0.000 0.397 47 S N 3.149 119.027 115.700 0.297 0.000 2.570 47 S HA 0.566 5.037 4.470 0.001 0.000 0.286 47 S C -2.633 172.007 174.600 0.066 0.000 1.099 47 S CA -1.325 56.993 58.200 0.196 0.000 0.913 47 S CB 1.836 65.168 63.200 0.220 0.000 1.085 47 S HN 0.568 nan 8.310 nan 0.000 0.480 48 P HA 0.601 nan 4.420 nan 0.000 0.279 48 P C -1.413 175.772 177.300 -0.191 0.000 1.252 48 P CA -0.711 62.335 63.100 -0.091 0.000 0.811 48 P CB 0.479 32.155 31.700 -0.040 0.000 1.035 49 L N -0.835 120.187 121.223 -0.336 0.000 2.350 49 L HA 0.758 5.099 4.340 0.001 0.000 0.260 49 L C -0.860 175.638 176.870 -0.620 0.000 1.015 49 L CA -0.452 54.197 54.840 -0.318 0.000 0.821 49 L CB 2.001 43.902 42.059 -0.264 0.000 1.370 49 L HN 0.342 nan 8.230 nan 0.000 0.416 50 H N 0.557 119.593 119.070 -0.057 0.000 2.966 50 H HA 0.790 5.347 4.556 0.001 0.000 0.347 50 H C -0.700 174.499 175.328 -0.215 0.000 1.048 50 H CA -0.305 55.653 56.048 -0.151 0.000 1.295 50 H CB 2.200 31.888 29.762 -0.123 0.000 1.744 50 H HN 1.121 nan 8.280 nan 0.000 0.513 51 G N 0.717 109.165 108.800 -0.587 0.000 2.749 51 G HA2 0.568 4.529 3.960 0.001 0.000 0.300 51 G HA3 0.568 4.529 3.960 0.001 0.000 0.300 51 G C -0.985 173.294 174.900 -1.035 0.000 1.352 51 G CA -0.644 44.063 45.100 -0.654 0.000 0.789 51 G HN 0.574 nan 8.290 nan 0.000 0.509 52 T N -1.993 112.306 114.554 -0.426 0.000 2.903 52 T HA 0.705 5.055 4.350 0.001 0.000 0.299 52 T C -0.810 174.092 174.700 0.336 0.000 1.093 52 T CA -0.754 61.287 62.100 -0.098 0.000 1.002 52 T CB 2.275 71.133 68.868 -0.016 0.000 1.127 52 T HN 0.868 nan 8.240 nan 0.000 0.488 53 E N 1.907 122.337 120.200 0.383 0.000 2.183 53 E HA 0.326 4.677 4.350 0.001 0.000 0.271 53 E C -0.787 175.923 176.600 0.183 0.000 0.919 53 E CA -0.971 55.630 56.400 0.335 0.000 0.781 53 E CB 1.244 31.106 29.700 0.270 0.000 1.140 53 E HN 0.557 nan 8.360 nan 0.000 0.402 54 N N 2.393 121.181 118.700 0.147 0.000 2.497 54 N HA -0.005 4.736 4.740 0.001 0.000 0.271 54 N C 0.260 175.811 175.510 0.068 0.000 1.142 54 N CA 0.346 53.447 53.050 0.084 0.000 0.965 54 N CB 1.416 39.937 38.487 0.057 0.000 1.077 54 N HN 0.719 nan 8.380 nan 0.000 0.462 55 T N 0.637 115.223 114.554 0.053 0.000 3.044 55 T HA 0.212 4.563 4.350 0.001 0.000 0.260 55 T C 1.027 175.746 174.700 0.031 0.000 1.019 55 T CA -0.404 61.722 62.100 0.043 0.000 0.921 55 T CB 0.045 68.938 68.868 0.043 0.000 1.053 55 T HN 0.318 nan 8.240 nan 0.000 0.533 56 I N 3.498 124.085 120.570 0.028 0.000 2.821 56 I HA 0.023 4.194 4.170 0.001 0.000 0.294 56 I C 0.830 176.959 176.117 0.021 0.000 1.210 56 I CA 0.652 61.965 61.300 0.021 0.000 1.430 56 I CB -1.428 36.582 38.000 0.017 0.000 1.356 56 I HN 0.540 nan 8.210 nan 0.000 0.563 57 N N 3.340 122.052 118.700 0.019 0.000 2.778 57 N HA -0.236 4.505 4.740 0.001 0.000 0.249 57 N C -0.039 175.483 175.510 0.021 0.000 1.069 57 N CA 0.889 53.950 53.050 0.019 0.000 0.831 57 N CB -0.903 37.595 38.487 0.018 0.000 1.142 57 N HN 0.632 nan 8.380 nan 0.000 0.573 58 K N -0.127 120.286 120.400 0.023 0.000 3.490 58 K HA -0.275 4.046 4.320 0.001 0.000 0.273 58 K C -0.636 175.979 176.600 0.025 0.000 0.916 58 K CA 0.698 56.999 56.287 0.024 0.000 0.718 58 K CB -0.400 32.112 32.500 0.022 0.000 1.477 58 K HN 0.253 nan 8.250 nan 0.000 0.452 59 R N -0.149 120.367 120.500 0.026 0.000 2.590 59 R HA 0.000 4.341 4.340 0.001 0.000 0.274 59 R C 1.744 178.061 176.300 0.028 0.000 1.061 59 R CA 0.751 56.867 56.100 0.026 0.000 1.081 59 R CB 0.408 30.723 30.300 0.023 0.000 0.984 59 R HN 0.439 nan 8.270 nan 0.000 0.448 60 T N -0.988 113.585 114.554 0.033 0.000 3.023 60 T HA -0.071 4.280 4.350 0.001 0.000 0.266 60 T C 0.700 175.422 174.700 0.037 0.000 1.093 60 T CA 0.825 62.947 62.100 0.037 0.000 1.129 60 T CB 0.193 69.088 68.868 0.045 0.000 0.899 60 T HN 0.525 nan 8.240 nan 0.000 0.491 61 Q N 2.283 122.098 119.800 0.026 0.000 2.851 61 Q HA 0.306 4.647 4.340 0.001 0.000 0.331 61 Q C -2.775 173.182 176.000 -0.070 0.000 0.979 61 Q CA -2.174 53.617 55.803 -0.021 0.000 0.955 61 Q CB 1.318 30.062 28.738 0.010 0.000 1.298 61 Q HN 0.408 nan 8.270 nan 0.000 0.432 62 P HA -0.032 nan 4.420 nan 0.000 0.271 62 P C 0.211 177.538 177.300 0.045 0.000 1.218 62 P CA 0.099 63.211 63.100 0.019 0.000 0.780 62 P CB 0.899 32.636 31.700 0.061 0.000 0.901 63 T N 0.197 114.761 114.554 0.017 0.000 2.828 63 T HA 0.611 4.961 4.350 0.001 0.000 0.290 63 T C -0.054 174.726 174.700 0.132 0.000 1.019 63 T CA -0.188 61.888 62.100 -0.040 0.000 1.031 63 T CB -0.010 68.794 68.868 -0.105 0.000 1.001 63 T HN 0.464 nan 8.240 nan 0.000 0.531 64 F N -2.284 117.669 119.950 0.005 0.000 2.779 64 F HA 0.836 5.364 4.527 0.001 0.000 0.316 64 F C -0.525 175.327 175.800 0.087 0.000 1.164 64 F CA -1.119 56.935 58.000 0.090 0.000 0.924 64 F CB 1.121 40.214 39.000 0.154 0.000 1.348 64 F HN 0.969 nan 8.300 nan 0.000 0.467 65 G N 0.411 109.442 108.800 0.386 0.000 2.733 65 G HA2 0.704 4.665 3.960 0.001 0.000 0.297 65 G HA3 0.704 4.665 3.960 0.001 0.000 0.297 65 G C -2.277 172.839 174.900 0.359 0.000 1.422 65 G CA -0.761 44.449 45.100 0.183 0.000 0.942 65 G HN 1.371 nan 8.290 nan 0.000 0.510 66 F N -1.165 118.924 119.950 0.232 0.000 2.678 66 F HA 0.828 5.356 4.527 0.001 0.000 0.308 66 F C -0.716 175.150 175.800 0.110 0.000 1.118 66 F CA -1.263 56.818 58.000 0.135 0.000 0.959 66 F CB 1.434 40.554 39.000 0.200 0.000 1.305 66 F HN 0.446 nan 8.300 nan 0.000 0.443 67 T N 2.371 117.097 114.554 0.286 0.000 2.823 67 T HA 0.637 4.988 4.350 0.001 0.000 0.279 67 T C -0.894 173.863 174.700 0.094 0.000 0.998 67 T CA -0.643 61.539 62.100 0.136 0.000 0.994 67 T CB 1.757 70.657 68.868 0.054 0.000 0.960 67 T HN 0.582 nan 8.240 nan 0.000 0.448 68 V N 3.950 123.798 119.914 -0.111 0.000 2.370 68 V HA 0.361 4.482 4.120 0.001 0.000 0.283 68 V C 0.553 176.265 176.094 -0.637 0.000 1.023 68 V CA -0.902 61.102 62.300 -0.494 0.000 0.857 68 V CB 1.212 32.405 31.823 -1.050 0.000 0.985 68 V HN 0.878 nan 8.190 nan 0.000 0.443 69 N N 5.074 123.529 118.700 -0.407 0.000 2.918 69 N HA 0.174 4.915 4.740 0.001 0.000 0.247 69 N C -0.491 174.889 175.510 -0.217 0.000 1.117 69 N CA -0.628 52.271 53.050 -0.251 0.000 1.005 69 N CB 0.341 38.792 38.487 -0.060 0.000 1.297 69 N HN 0.694 nan 8.380 nan 0.000 0.513 70 W N 2.855 124.078 121.300 -0.127 0.000 2.435 70 W HA -0.015 4.646 4.660 0.002 0.000 0.337 70 W C 1.271 177.605 176.519 -0.307 0.000 1.300 70 W CA -0.831 56.328 57.345 -0.310 0.000 1.298 70 W CB 0.455 29.570 29.460 -0.575 0.000 1.217 70 W HN 0.197 nan 8.180 nan 0.000 0.565 71 K N 2.820 123.247 120.400 0.046 0.000 2.404 71 K HA 0.093 4.414 4.320 0.001 0.000 0.194 71 K C 0.390 177.070 176.600 0.133 0.000 1.023 71 K CA 0.142 56.490 56.287 0.103 0.000 1.094 71 K CB -0.320 32.298 32.500 0.196 0.000 0.841 71 K HN 0.568 nan 8.250 nan 0.000 0.523 72 F N -2.581 117.460 119.950 0.151 0.000 2.817 72 F HA 0.489 5.017 4.527 0.001 0.000 0.319 72 F C 0.054 175.879 175.800 0.041 0.000 1.136 72 F CA -1.001 57.045 58.000 0.076 0.000 1.177 72 F CB 0.226 39.258 39.000 0.052 0.000 1.088 72 F HN -0.189 nan 8.300 nan 0.000 0.520 73 S N -0.057 115.445 115.700 -0.328 0.000 2.588 73 S HA 0.349 4.819 4.470 0.001 0.000 0.269 73 S C -0.321 174.208 174.600 -0.118 0.000 1.157 73 S CA -0.515 57.558 58.200 -0.212 0.000 0.824 73 S CB 1.535 64.479 63.200 -0.428 0.000 1.126 73 S HN 0.297 nan 8.310 nan 0.000 0.464 74 E N 0.999 121.163 120.200 -0.059 0.000 2.403 74 E HA 0.233 4.583 4.350 0.001 0.000 0.188 74 E C -0.149 176.454 176.600 0.004 0.000 1.056 74 E CA -0.074 56.313 56.400 -0.021 0.000 0.892 74 E CB 0.496 30.187 29.700 -0.014 0.000 1.049 74 E HN 0.406 nan 8.360 nan 0.000 0.465 75 S N -0.021 115.692 115.700 0.021 0.000 2.713 75 S HA 0.444 4.915 4.470 0.001 0.000 0.283 75 S C 0.117 174.866 174.600 0.248 0.000 1.161 75 S CA -0.607 57.649 58.200 0.094 0.000 0.999 75 S CB 1.871 65.097 63.200 0.044 0.000 1.039 75 S HN -0.062 nan 8.310 nan 0.000 0.548 76 T N 1.663 116.330 114.554 0.189 0.000 2.876 76 T HA 0.609 4.960 4.350 0.001 0.000 0.289 76 T C -0.832 173.953 174.700 0.143 0.000 1.014 76 T CA -0.498 61.679 62.100 0.128 0.000 0.986 76 T CB 1.726 70.608 68.868 0.024 0.000 1.021 76 T HN 0.508 nan 8.240 nan 0.000 0.458 77 T N 2.246 116.823 114.554 0.040 0.000 2.841 77 T HA 0.655 5.006 4.350 0.001 0.000 0.283 77 T C -0.279 174.404 174.700 -0.028 0.000 1.000 77 T CA -0.697 61.433 62.100 0.050 0.000 0.977 77 T CB 1.283 70.238 68.868 0.145 0.000 0.979 77 T HN 0.599 nan 8.240 nan 0.000 0.446 78 V N 0.613 120.493 119.914 -0.056 0.000 2.628 78 V HA 0.861 4.982 4.120 0.001 0.000 0.306 78 V C -1.290 174.698 176.094 -0.177 0.000 1.045 78 V CA -1.002 61.261 62.300 -0.061 0.000 0.905 78 V CB 1.149 32.947 31.823 -0.042 0.000 0.997 78 V HN 0.723 nan 8.190 nan 0.000 0.436 79 F N 1.631 121.366 119.950 -0.358 0.000 2.520 79 F HA 0.791 5.319 4.527 0.001 0.000 0.322 79 F C 0.428 175.960 175.800 -0.446 0.000 1.103 79 F CA -0.303 57.435 58.000 -0.437 0.000 0.926 79 F CB 2.442 40.842 39.000 -1.001 0.000 1.154 79 F HN 0.752 nan 8.300 nan 0.000 0.453 80 T N 1.332 115.805 114.554 -0.135 0.000 2.909 80 T HA 0.851 5.202 4.350 0.001 0.000 0.299 80 T C -0.397 174.066 174.700 -0.395 0.000 1.073 80 T CA -0.149 61.782 62.100 -0.281 0.000 0.999 80 T CB 1.558 70.302 68.868 -0.207 0.000 1.098 80 T HN 1.022 nan 8.240 nan 0.000 0.477 81 G N 1.793 110.108 108.800 -0.808 0.000 2.356 81 G HA2 0.461 4.422 3.960 0.001 0.000 0.281 81 G HA3 0.461 4.422 3.960 0.001 0.000 0.281 81 G C -1.962 172.369 174.900 -0.949 0.000 1.246 81 G CA -0.543 44.138 45.100 -0.699 0.000 0.889 81 G HN 0.785 nan 8.290 nan 0.000 0.486 82 Q N -1.310 118.202 119.800 -0.480 0.000 2.372 82 Q HA 0.536 4.877 4.340 0.001 0.000 0.273 82 Q C -1.288 174.601 176.000 -0.184 0.000 1.078 82 Q CA -0.694 54.885 55.803 -0.373 0.000 0.806 82 Q CB 2.614 30.922 28.738 -0.717 0.000 1.332 82 Q HN 0.725 nan 8.270 nan 0.000 0.435 83 c N 5.010 123.561 118.600 -0.081 0.000 2.200 83 c HA 0.557 5.128 4.570 0.001 0.000 0.328 83 c C -0.956 173.038 174.090 -0.159 0.000 1.148 83 c CA -0.442 55.856 56.329 -0.052 0.000 1.624 83 c CB -1.565 40.925 42.510 -0.034 0.000 2.167 83 c HN 0.631 nan 8.230 nan 0.000 0.484 84 F N 5.377 125.406 119.950 0.131 0.000 2.440 84 F HA 0.599 5.127 4.527 0.002 0.000 0.328 84 F C 0.624 176.491 175.800 0.111 0.000 1.070 84 F CA -1.042 57.023 58.000 0.109 0.000 1.011 84 F CB 0.797 39.856 39.000 0.099 0.000 1.226 84 F HN 0.229 nan 8.300 nan 0.000 0.491 85 I N 2.166 122.938 120.570 0.336 0.000 2.306 85 I HA 0.146 4.317 4.170 0.001 0.000 0.288 85 I C -0.080 176.133 176.117 0.160 0.000 1.036 85 I CA -0.383 61.039 61.300 0.204 0.000 1.221 85 I CB 0.564 38.650 38.000 0.144 0.000 1.385 85 I HN 0.506 nan 8.210 nan 0.000 0.472 86 D N 5.472 125.950 120.400 0.131 0.000 2.384 86 D HA 0.080 4.721 4.640 0.001 0.000 0.244 86 D C 1.599 177.926 176.300 0.044 0.000 1.251 86 D CA -0.298 53.743 54.000 0.068 0.000 0.961 86 D CB 1.165 42.008 40.800 0.071 0.000 1.116 86 D HN 0.515 nan 8.370 nan 0.000 0.484 87 R N 1.510 122.021 120.500 0.018 0.000 2.117 87 R HA -0.204 4.137 4.340 0.001 0.000 0.243 87 R C 0.996 177.310 176.300 0.024 0.000 1.143 87 R CA 1.970 58.079 56.100 0.016 0.000 0.968 87 R CB -0.931 29.371 30.300 0.003 0.000 0.863 87 R HN 0.612 nan 8.270 nan 0.000 0.444 88 N N -0.555 118.162 118.700 0.028 0.000 2.370 88 N HA 0.081 4.822 4.740 0.001 0.000 0.198 88 N C 0.638 176.169 175.510 0.035 0.000 1.156 88 N CA 0.263 53.330 53.050 0.028 0.000 0.839 88 N CB 0.516 39.020 38.487 0.027 0.000 0.989 88 N HN 0.437 nan 8.380 nan 0.000 0.468 89 G N 0.529 109.355 108.800 0.044 0.000 2.148 89 G HA2 -0.318 3.642 3.960 0.001 0.000 0.254 89 G HA3 -0.318 3.642 3.960 0.001 0.000 0.254 89 G C -0.165 174.770 174.900 0.059 0.000 0.981 89 G CA 0.051 45.180 45.100 0.049 0.000 0.670 89 G HN 0.430 nan 8.290 nan 0.000 0.528 90 K N 0.477 120.920 120.400 0.072 0.000 2.118 90 K HA 0.426 4.747 4.320 0.001 0.000 0.267 90 K C 0.292 176.976 176.600 0.140 0.000 0.991 90 K CA -0.529 55.810 56.287 0.086 0.000 0.916 90 K CB 0.966 33.517 32.500 0.084 0.000 1.041 90 K HN 0.357 nan 8.250 nan 0.000 0.455 91 E N 1.239 121.539 120.200 0.166 0.000 2.338 91 E HA 0.196 4.547 4.350 0.001 0.000 0.272 91 E C -1.006 175.827 176.600 0.388 0.000 1.029 91 E CA -0.333 56.233 56.400 0.276 0.000 0.872 91 E CB 1.214 31.106 29.700 0.319 0.000 1.015 91 E HN 0.092 nan 8.360 nan 0.000 0.417 92 V N 3.935 124.077 119.914 0.379 0.000 2.733 92 V HA 0.196 4.317 4.120 0.001 0.000 0.306 92 V C -1.174 175.105 176.094 0.307 0.000 1.084 92 V CA -0.931 61.594 62.300 0.374 0.000 0.905 92 V CB 1.670 33.688 31.823 0.324 0.000 1.010 92 V HN 0.452 nan 8.190 nan 0.000 0.424 93 L N 5.624 126.977 121.223 0.217 0.000 2.265 93 L HA 0.514 4.855 4.340 0.001 0.000 0.289 93 L C 0.265 177.360 176.870 0.375 0.000 1.033 93 L CA -0.296 54.659 54.840 0.191 0.000 0.814 93 L CB 1.150 43.169 42.059 -0.066 0.000 1.203 93 L HN 0.530 nan 8.230 nan 0.000 0.423 94 K N 2.610 123.236 120.400 0.376 0.000 2.213 94 K HA 0.688 5.009 4.320 0.001 0.000 0.270 94 K C 0.007 176.762 176.600 0.258 0.000 1.002 94 K CA -0.427 56.067 56.287 0.345 0.000 0.868 94 K CB 1.879 34.607 32.500 0.380 0.000 1.093 94 K HN 0.660 nan 8.250 nan 0.000 0.454 95 T N 0.087 114.817 114.554 0.295 0.000 2.903 95 T HA 0.668 5.018 4.350 0.001 0.000 0.299 95 T C -0.246 174.570 174.700 0.193 0.000 1.093 95 T CA -0.982 61.274 62.100 0.260 0.000 1.002 95 T CB 1.392 70.559 68.868 0.499 0.000 1.127 95 T HN 0.432 nan 8.240 nan 0.000 0.488 96 M N 2.241 121.883 119.600 0.069 0.000 2.662 96 M HA 0.692 5.173 4.480 0.001 0.000 0.310 96 M C -1.178 175.064 176.300 -0.097 0.000 1.204 96 M CA -0.812 54.424 55.300 -0.107 0.000 0.891 96 M CB 2.553 35.048 32.600 -0.174 0.000 1.732 96 M HN 0.860 nan 8.290 nan 0.000 0.467 97 W N 1.235 122.403 121.300 -0.221 0.000 3.118 97 W HA 0.777 5.437 4.660 0.001 0.000 0.328 97 W C -2.871 173.470 176.519 -0.296 0.000 1.239 97 W CA -0.957 56.122 57.345 -0.443 0.000 1.176 97 W CB 0.973 29.846 29.460 -0.978 0.000 1.433 97 W HN 0.536 nan 8.180 nan 0.000 0.562 98 L N 3.221 124.539 121.223 0.158 0.000 2.385 98 L HA 0.454 4.795 4.340 0.001 0.000 0.273 98 L C -0.940 176.070 176.870 0.234 0.000 0.990 98 L CA -1.041 53.907 54.840 0.181 0.000 0.821 98 L CB 2.171 44.250 42.059 0.033 0.000 1.279 98 L HN 0.358 nan 8.230 nan 0.000 0.412 99 L N 4.114 125.524 121.223 0.311 0.000 2.295 99 L HA 0.533 4.874 4.340 0.001 0.000 0.281 99 L C -0.313 176.619 176.870 0.104 0.000 1.018 99 L CA -0.264 54.677 54.840 0.169 0.000 0.841 99 L CB 1.076 43.188 42.059 0.089 0.000 1.218 99 L HN 0.538 nan 8.230 nan 0.000 0.424 100 R N 3.341 123.888 120.500 0.077 0.000 2.229 100 R HA 0.599 4.940 4.340 0.001 0.000 0.328 100 R C -0.759 175.557 176.300 0.027 0.000 1.009 100 R CA 0.049 56.172 56.100 0.040 0.000 0.864 100 R CB 1.043 31.360 30.300 0.028 0.000 1.085 100 R HN 0.739 nan 8.270 nan 0.000 0.453 101 S N 2.000 117.697 115.700 -0.004 0.000 2.578 101 S HA 0.240 4.711 4.470 0.001 0.000 0.283 101 S C -0.741 173.841 174.600 -0.029 0.000 1.195 101 S CA -0.581 57.605 58.200 -0.024 0.000 1.050 101 S CB 1.446 64.617 63.200 -0.049 0.000 1.012 101 S HN 0.676 nan 8.310 nan 0.000 0.511 102 S N 2.949 118.634 115.700 -0.026 0.000 2.430 102 S HA 0.325 4.796 4.470 0.001 0.000 0.282 102 S C 0.068 174.647 174.600 -0.035 0.000 1.186 102 S CA -0.818 57.367 58.200 -0.024 0.000 1.060 102 S CB -0.855 62.335 63.200 -0.017 0.000 0.966 102 S HN 0.572 nan 8.310 nan 0.000 0.501 103 V N 3.970 123.861 119.914 -0.039 0.000 3.109 103 V HA 0.589 4.709 4.120 0.001 0.000 0.317 103 V C 0.845 176.925 176.094 -0.023 0.000 1.074 103 V CA -0.712 61.562 62.300 -0.043 0.000 1.033 103 V CB 1.235 33.020 31.823 -0.062 0.000 1.111 103 V HN 0.804 nan 8.190 nan 0.000 0.458 104 N N 0.460 119.150 118.700 -0.017 0.000 2.387 104 N HA 0.091 4.832 4.740 0.001 0.000 0.176 104 N C -0.231 175.280 175.510 0.002 0.000 1.022 104 N CA 0.926 53.973 53.050 -0.006 0.000 0.883 104 N CB 0.292 38.778 38.487 -0.002 0.000 1.019 104 N HN 0.945 nan 8.380 nan 0.000 0.435 105 D N -0.362 120.041 120.400 0.005 0.000 2.498 105 D HA 0.236 4.877 4.640 0.001 0.000 0.247 105 D C 0.723 177.038 176.300 0.025 0.000 1.070 105 D CA -0.581 53.430 54.000 0.017 0.000 0.842 105 D CB 2.024 42.840 40.800 0.026 0.000 1.361 105 D HN -0.158 nan 8.370 nan 0.000 0.484 106 I N 2.761 123.349 120.570 0.030 0.000 2.623 106 I HA -0.038 4.133 4.170 0.001 0.000 0.261 106 I C 1.774 177.935 176.117 0.072 0.000 1.204 106 I CA 1.674 62.998 61.300 0.040 0.000 1.444 106 I CB 0.058 38.079 38.000 0.035 0.000 1.094 106 I HN 0.609 nan 8.210 nan 0.000 0.451 107 G N -0.767 108.082 108.800 0.081 0.000 2.598 107 G HA2 -0.148 3.813 3.960 0.001 0.000 0.215 107 G HA3 -0.148 3.813 3.960 0.001 0.000 0.215 107 G C 1.054 176.092 174.900 0.230 0.000 1.131 107 G CA 0.580 45.758 45.100 0.130 0.000 0.785 107 G HN 0.359 nan 8.290 nan 0.000 0.539 108 D N -0.299 120.184 120.400 0.138 0.000 2.398 108 D HA 0.055 4.696 4.640 0.001 0.000 0.210 108 D C 1.472 177.694 176.300 -0.130 0.000 1.094 108 D CA -0.086 53.936 54.000 0.037 0.000 0.839 108 D CB 0.452 41.218 40.800 -0.058 0.000 0.963 108 D HN 0.234 nan 8.370 nan 0.000 0.506 109 D N 0.609 121.027 120.400 0.029 0.000 2.158 109 D HA -0.188 4.453 4.640 0.001 0.000 0.197 109 D C 1.946 178.221 176.300 -0.041 0.000 0.995 109 D CA 1.022 55.019 54.000 -0.006 0.000 0.846 109 D CB -0.096 40.741 40.800 0.062 0.000 0.941 109 D HN 0.362 nan 8.370 nan 0.000 0.456 110 W N 1.205 122.506 121.300 0.003 0.000 2.480 110 W HA -0.097 4.564 4.660 0.001 0.000 0.257 110 W C 0.249 176.771 176.519 0.004 0.000 1.235 110 W CA 0.882 58.229 57.345 0.002 0.000 1.218 110 W CB -0.556 28.904 29.460 0.000 0.000 1.131 110 W HN 0.149 nan 8.180 nan 0.000 0.606 111 K N -0.025 119.798 120.400 -0.962 0.000 2.506 111 K HA 0.534 4.854 4.320 0.001 0.000 0.204 111 K C 1.180 177.520 176.600 -0.434 0.000 1.045 111 K CA 0.528 56.279 56.287 -0.892 0.000 1.074 111 K CB 0.201 31.770 32.500 -1.551 0.000 0.842 111 K HN -0.075 nan 8.250 nan 0.000 0.514 112 A N 0.708 123.364 122.820 -0.273 0.000 2.251 112 A HA 0.131 4.452 4.320 0.001 0.000 0.209 112 A C 0.077 177.616 177.584 -0.075 0.000 1.187 112 A CA 0.136 52.080 52.037 -0.154 0.000 0.823 112 A CB -0.076 18.858 19.000 -0.109 0.000 0.846 112 A HN 0.205 nan 8.150 nan 0.000 0.486 113 T N 0.785 115.305 114.554 -0.057 0.000 2.847 113 T HA 0.464 4.815 4.350 0.001 0.000 0.291 113 T C -0.306 174.405 174.700 0.018 0.000 0.998 113 T CA -0.456 61.643 62.100 -0.002 0.000 0.967 113 T CB 1.265 70.137 68.868 0.006 0.000 0.954 113 T HN 0.365 nan 8.240 nan 0.000 0.441 114 R N 1.419 121.964 120.500 0.075 0.000 2.540 114 R HA 0.798 5.139 4.340 0.001 0.000 0.287 114 R C -0.799 175.566 176.300 0.107 0.000 0.980 114 R CA -0.801 55.369 56.100 0.117 0.000 0.966 114 R CB 1.983 32.420 30.300 0.228 0.000 1.106 114 R HN 0.406 nan 8.270 nan 0.000 0.480 115 V N 1.168 121.009 119.914 -0.123 0.000 2.914 115 V HA 0.942 5.062 4.120 0.001 0.000 0.314 115 V C -0.448 175.003 176.094 -1.071 0.000 1.084 115 V CA -0.139 61.861 62.300 -0.500 0.000 0.963 115 V CB 1.952 33.592 31.823 -0.305 0.000 1.025 115 V HN 0.940 nan 8.190 nan 0.000 0.432 116 G N 4.131 111.807 108.800 -1.873 0.000 2.489 116 G HA2 0.608 4.569 3.960 0.001 0.000 0.305 116 G HA3 0.608 4.569 3.960 0.001 0.000 0.305 116 G C -1.622 172.496 174.900 -1.304 0.000 1.311 116 G CA -0.104 44.047 45.100 -1.581 0.000 0.813 116 G HN 1.479 nan 8.290 nan 0.000 0.480 117 I N -2.830 117.449 120.570 -0.485 0.000 3.108 117 I HA 0.876 5.047 4.170 0.001 0.000 0.312 117 I C -1.036 175.282 176.117 0.335 0.000 1.095 117 I CA -1.215 60.030 61.300 -0.091 0.000 1.000 117 I CB 2.599 40.583 38.000 -0.027 0.000 1.229 117 I HN 0.372 nan 8.210 nan 0.000 0.454 118 N N 1.897 120.836 118.700 0.398 0.000 2.367 118 N HA 0.554 5.294 4.740 0.001 0.000 0.278 118 N C -1.829 173.834 175.510 0.254 0.000 1.117 118 N CA -0.303 52.968 53.050 0.369 0.000 0.867 118 N CB 2.434 41.275 38.487 0.590 0.000 1.649 118 N HN 0.474 nan 8.380 nan 0.000 0.479 119 I N 2.308 122.907 120.570 0.048 0.000 2.433 119 I HA 0.498 4.669 4.170 0.001 0.000 0.292 119 I C -0.457 175.628 176.117 -0.053 0.000 1.001 119 I CA -0.681 60.690 61.300 0.117 0.000 1.119 119 I CB 0.326 38.395 38.000 0.115 0.000 1.289 119 I HN 0.337 nan 8.210 nan 0.000 0.438 120 F N 3.385 123.452 119.950 0.194 0.000 2.492 120 F HA 0.740 5.268 4.527 0.002 0.000 0.327 120 F C 0.714 176.719 175.800 0.343 0.000 1.079 120 F CA -0.420 57.714 58.000 0.224 0.000 0.967 120 F CB 2.209 41.274 39.000 0.108 0.000 1.169 120 F HN 0.508 nan 8.300 nan 0.000 0.472 121 T N -1.206 113.707 114.554 0.597 0.000 2.865 121 T HA 0.588 4.939 4.350 0.001 0.000 0.294 121 T C -0.489 174.444 174.700 0.387 0.000 1.119 121 T CA -1.312 61.098 62.100 0.516 0.000 1.007 121 T CB 1.679 70.702 68.868 0.259 0.000 1.225 121 T HN 0.481 nan 8.240 nan 0.000 0.515 122 R N 0.263 120.763 120.500 0.000 0.000 2.582 122 R HA 0.521 4.862 4.340 0.001 0.000 0.271 122 R C 0.342 176.548 176.300 -0.157 0.000 1.078 122 R CA -0.494 55.398 56.100 -0.347 0.000 1.127 122 R CB 0.640 30.631 30.300 -0.515 0.000 1.038 122 R HN 0.526 nan 8.270 nan 0.000 0.500 123 L N 1.539 122.637 121.223 -0.209 0.000 2.575 123 L HA 0.225 4.566 4.340 0.001 0.000 0.188 123 L C 0.158 176.942 176.870 -0.143 0.000 1.290 123 L CA -0.180 54.586 54.840 -0.124 0.000 2.165 123 L CB -0.161 41.842 42.059 -0.093 0.000 1.984 123 L HN 0.471 nan 8.230 nan 0.000 1.006 124 L N 1.510 122.641 121.223 -0.154 0.000 3.555 124 L HA -0.240 4.101 4.340 0.001 0.000 0.538 124 L C -0.815 175.995 176.870 -0.100 0.000 1.001 124 L CA 0.396 55.155 54.840 -0.135 0.000 1.130 124 L CB -1.938 40.017 42.059 -0.173 0.000 0.876 124 L HN 0.730 nan 8.230 nan 0.000 0.674 125 T N 0.000 114.509 114.554 -0.074 0.000 3.816 125 T HA 0.000 4.351 4.350 0.001 0.000 0.228 125 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 125 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 125 T HN 0.000 nan 8.240 nan 0.000 0.658