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 3l9i_1_C DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGFISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV TMMTS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.012 176.000 0.020 0.000 1.003 3 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 3 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 4 L N 1.556 122.796 121.223 0.028 0.000 2.375 4 L HA 0.444 4.784 4.340 0.001 0.000 0.271 4 L C 0.412 177.322 176.870 0.067 0.000 1.107 4 L CA -0.186 54.697 54.840 0.071 0.000 0.806 4 L CB 1.363 43.485 42.059 0.105 0.000 1.146 4 L HN 0.162 nan 8.230 nan 0.000 0.447 5 T N 0.011 114.610 114.554 0.075 0.000 2.788 5 T HA 0.006 4.356 4.350 0.001 0.000 0.280 5 T C 1.140 175.883 174.700 0.072 0.000 0.984 5 T CA -0.193 61.943 62.100 0.060 0.000 0.972 5 T CB 0.996 69.893 68.868 0.047 0.000 1.039 5 T HN 0.792 nan 8.240 nan 0.000 0.530 6 E N 0.290 120.524 120.200 0.057 0.000 2.065 6 E HA -0.232 4.118 4.350 0.001 0.000 0.201 6 E C 1.758 178.399 176.600 0.068 0.000 1.016 6 E CA 2.106 58.542 56.400 0.060 0.000 0.818 6 E CB -0.002 29.722 29.700 0.041 0.000 0.749 6 E HN 0.653 nan 8.360 nan 0.000 0.453 7 E N 0.162 120.393 120.200 0.050 0.000 2.072 7 E HA -0.186 4.164 4.350 0.001 0.000 0.191 7 E C 2.160 178.787 176.600 0.046 0.000 0.985 7 E CA 1.289 57.711 56.400 0.036 0.000 0.801 7 E CB -0.025 29.683 29.700 0.013 0.000 0.750 7 E HN 0.303 nan 8.360 nan 0.000 0.452 8 Q N -0.009 119.830 119.800 0.065 0.000 2.167 8 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 8 Q C 2.097 178.228 176.000 0.218 0.000 0.970 8 Q CA 0.939 56.790 55.803 0.079 0.000 0.855 8 Q CB -0.030 28.782 28.738 0.125 0.000 0.911 8 Q HN 0.340 nan 8.270 nan 0.000 0.438 9 I N 0.380 121.099 120.570 0.249 0.000 2.179 9 I HA -0.280 3.890 4.170 0.001 0.000 0.242 9 I C 2.378 178.721 176.117 0.378 0.000 1.088 9 I CA 0.968 62.486 61.300 0.365 0.000 1.357 9 I CB -0.549 37.609 38.000 0.262 0.000 1.051 9 I HN 0.191 nan 8.210 nan 0.000 0.409 10 A N 0.653 123.591 122.820 0.196 0.000 1.940 10 A HA -0.212 4.108 4.320 0.001 0.000 0.219 10 A C 2.199 179.832 177.584 0.081 0.000 1.176 10 A CA 1.630 53.731 52.037 0.106 0.000 0.631 10 A CB -0.430 18.600 19.000 0.050 0.000 0.814 10 A HN 0.392 nan 8.150 nan 0.000 0.446 11 E N -0.616 119.615 120.200 0.051 0.000 2.072 11 E HA -0.126 4.224 4.350 0.001 0.000 0.191 11 E C 1.722 178.353 176.600 0.051 0.000 0.985 11 E CA 0.924 57.304 56.400 -0.034 0.000 0.801 11 E CB -0.534 29.054 29.700 -0.186 0.000 0.750 11 E HN 0.783 nan 8.360 nan 0.000 0.452 12 F N 1.441 121.561 119.950 0.283 0.000 2.365 12 F HA -0.093 4.435 4.527 0.001 0.000 0.300 12 F C 2.535 178.628 175.800 0.488 0.000 1.090 12 F CA 0.699 58.987 58.000 0.479 0.000 1.408 12 F CB 0.050 39.397 39.000 0.578 0.000 1.060 12 F HN -0.030 nan 8.300 nan 0.000 0.534 13 K N 0.449 121.050 120.400 0.336 0.000 2.057 13 K HA -0.177 4.144 4.320 0.001 0.000 0.207 13 K C 1.887 178.470 176.600 -0.028 0.000 1.049 13 K CA 1.399 57.497 56.287 -0.315 0.000 0.931 13 K CB 0.058 32.162 32.500 -0.660 0.000 0.714 13 K HN 0.087 nan 8.250 nan 0.000 0.440 14 E N 0.414 120.641 120.200 0.045 0.000 2.107 14 E HA -0.130 4.220 4.350 0.001 0.000 0.191 14 E C 1.958 178.625 176.600 0.111 0.000 0.982 14 E CA 1.047 57.476 56.400 0.049 0.000 0.809 14 E CB -0.333 29.379 29.700 0.020 0.000 0.756 14 E HN 0.397 nan 8.360 nan 0.000 0.459 15 A N 1.285 124.239 122.820 0.223 0.000 1.865 15 A HA -0.208 4.112 4.320 0.001 0.000 0.217 15 A C 2.148 179.933 177.584 0.335 0.000 1.191 15 A CA 1.534 53.770 52.037 0.332 0.000 0.623 15 A CB -1.090 18.286 19.000 0.627 0.000 0.826 15 A HN 0.292 nan 8.150 nan 0.000 0.444 16 F N 1.140 121.111 119.950 0.036 0.000 2.115 16 F HA -0.258 4.269 4.527 0.000 0.000 0.300 16 F C 2.736 178.504 175.800 -0.054 0.000 1.092 16 F CA 2.100 59.929 58.000 -0.285 0.000 1.245 16 F CB -0.217 38.508 39.000 -0.458 0.000 0.995 16 F HN 0.275 nan 8.300 nan 0.000 0.481 17 S N -0.077 115.644 115.700 0.035 0.000 2.399 17 S HA -0.180 4.290 4.470 0.001 0.000 0.231 17 S C 1.997 176.535 174.600 -0.104 0.000 1.022 17 S CA 1.262 59.431 58.200 -0.051 0.000 0.983 17 S CB -0.593 62.607 63.200 -0.001 0.000 0.803 17 S HN 0.354 nan 8.310 nan 0.000 0.480 18 L N 0.597 121.766 121.223 -0.091 0.000 2.093 18 L HA 0.189 4.529 4.340 0.001 0.000 0.208 18 L C 1.888 178.594 176.870 -0.272 0.000 1.085 18 L CA 1.627 56.353 54.840 -0.190 0.000 0.755 18 L CB -1.194 40.720 42.059 -0.242 0.000 0.904 18 L HN 0.387 nan 8.230 nan 0.000 0.435 19 F N -0.521 119.299 119.950 -0.216 0.000 2.128 19 F HA -0.116 4.411 4.527 0.001 0.000 0.295 19 F C 1.352 176.975 175.800 -0.295 0.000 1.100 19 F CA 1.008 58.866 58.000 -0.238 0.000 1.260 19 F CB -0.445 38.386 39.000 -0.283 0.000 1.009 19 F HN 0.056 nan 8.300 nan 0.000 0.476 20 D N 0.821 121.065 120.400 -0.261 0.000 2.688 20 D HA 0.012 4.652 4.640 0.001 0.000 0.228 20 D C 1.185 177.400 176.300 -0.141 0.000 1.116 20 D CA 0.130 53.967 54.000 -0.271 0.000 1.023 20 D CB -0.014 40.502 40.800 -0.474 0.000 1.100 20 D HN -0.048 nan 8.370 nan 0.000 0.487 21 K N 1.134 121.476 120.400 -0.097 0.000 2.063 21 K HA -0.153 4.168 4.320 0.001 0.000 0.208 21 K C 1.147 177.716 176.600 -0.052 0.000 1.048 21 K CA 1.228 57.472 56.287 -0.072 0.000 0.928 21 K CB -0.227 32.236 32.500 -0.060 0.000 0.713 21 K HN 0.499 nan 8.250 nan 0.000 0.442 22 D N -0.661 119.713 120.400 -0.043 0.000 2.349 22 D HA 0.018 4.658 4.640 0.001 0.000 0.224 22 D C 1.077 177.365 176.300 -0.020 0.000 1.029 22 D CA 0.787 54.771 54.000 -0.027 0.000 0.879 22 D CB -0.213 40.576 40.800 -0.018 0.000 0.906 22 D HN 0.276 nan 8.370 nan 0.000 0.528 23 G N 1.771 110.555 108.800 -0.027 0.000 2.153 23 G HA2 -0.329 3.632 3.960 0.001 0.000 0.252 23 G HA3 -0.329 3.632 3.960 0.001 0.000 0.252 23 G C 0.543 175.452 174.900 0.015 0.000 0.994 23 G CA 0.573 45.668 45.100 -0.009 0.000 0.698 23 G HN 0.560 nan 8.290 nan 0.000 0.521 24 D N -0.272 120.138 120.400 0.018 0.000 2.349 24 D HA 0.337 4.977 4.640 0.001 0.000 0.224 24 D C 1.819 178.162 176.300 0.072 0.000 1.029 24 D CA 0.650 54.671 54.000 0.036 0.000 0.879 24 D CB -0.668 40.148 40.800 0.027 0.000 0.906 24 D HN 1.592 nan 8.370 nan 0.000 0.528 25 G N -1.154 107.715 108.800 0.115 0.000 2.143 25 G HA2 -0.226 3.734 3.960 0.001 0.000 0.249 25 G HA3 -0.226 3.734 3.960 0.001 0.000 0.249 25 G C 0.205 175.302 174.900 0.328 0.000 0.981 25 G CA 0.414 45.654 45.100 0.233 0.000 0.665 25 G HN 0.566 nan 8.290 nan 0.000 0.528 26 T N 0.231 114.913 114.554 0.213 0.000 2.886 26 T HA 0.625 4.975 4.350 0.001 0.000 0.292 26 T C -0.067 174.674 174.700 0.069 0.000 1.012 26 T CA -0.443 61.774 62.100 0.195 0.000 0.982 26 T CB 1.469 70.403 68.868 0.110 0.000 1.018 26 T HN 0.337 nan 8.240 nan 0.000 0.451 27 I N 3.629 124.248 120.570 0.081 0.000 2.336 27 I HA 0.388 4.559 4.170 0.001 0.000 0.292 27 I C 1.022 177.156 176.117 0.029 0.000 0.991 27 I CA -0.712 60.574 61.300 -0.023 0.000 1.227 27 I CB 1.811 39.764 38.000 -0.077 0.000 1.366 27 I HN 0.639 nan 8.210 nan 0.000 0.466 28 T N 0.107 114.671 114.554 0.016 0.000 2.927 28 T HA 0.238 4.588 4.350 0.001 0.000 0.281 28 T C 1.092 175.810 174.700 0.029 0.000 0.998 28 T CA -0.598 61.517 62.100 0.025 0.000 1.019 28 T CB 1.528 70.408 68.868 0.019 0.000 1.061 28 T HN 0.588 nan 8.240 nan 0.000 0.518 29 T N 0.615 115.186 114.554 0.028 0.000 2.720 29 T HA -0.122 4.228 4.350 0.001 0.000 0.268 29 T C 1.844 176.566 174.700 0.037 0.000 1.037 29 T CA 1.586 63.704 62.100 0.030 0.000 1.144 29 T CB -0.383 68.499 68.868 0.022 0.000 0.864 29 T HN 0.658 nan 8.240 nan 0.000 0.444 30 K N 1.489 121.907 120.400 0.030 0.000 2.026 30 K HA -0.081 4.240 4.320 0.001 0.000 0.208 30 K C 2.191 178.816 176.600 0.042 0.000 1.048 30 K CA 1.559 57.863 56.287 0.029 0.000 0.929 30 K CB -0.369 32.142 32.500 0.018 0.000 0.713 30 K HN 0.448 nan 8.250 nan 0.000 0.439 31 E N -0.284 119.944 120.200 0.046 0.000 2.110 31 E HA -0.169 4.181 4.350 0.001 0.000 0.193 31 E C 1.844 178.542 176.600 0.164 0.000 0.988 31 E CA 1.007 57.447 56.400 0.068 0.000 0.804 31 E CB -0.166 29.556 29.700 0.037 0.000 0.745 31 E HN 0.128 nan 8.360 nan 0.000 0.458 32 L N 0.560 121.874 121.223 0.152 0.000 2.083 32 L HA -0.065 4.275 4.340 0.001 0.000 0.209 32 L C 2.122 179.132 176.870 0.232 0.000 1.083 32 L CA 2.054 57.022 54.840 0.212 0.000 0.752 32 L CB -0.790 41.311 42.059 0.071 0.000 0.899 32 L HN 0.096 nan 8.230 nan 0.000 0.433 33 G N -2.393 106.486 108.800 0.131 0.000 2.394 33 G HA2 -0.185 3.775 3.960 0.001 0.000 0.214 33 G HA3 -0.185 3.775 3.960 0.001 0.000 0.214 33 G C 1.410 176.358 174.900 0.080 0.000 1.176 33 G CA 0.925 46.082 45.100 0.096 0.000 0.786 33 G HN 0.389 nan 8.290 nan 0.000 0.533 34 T N 1.247 115.836 114.554 0.059 0.000 2.620 34 T HA -0.214 4.136 4.350 0.001 0.000 0.267 34 T C 2.471 177.165 174.700 -0.011 0.000 1.044 34 T CA 1.733 63.842 62.100 0.015 0.000 1.161 34 T CB -0.510 68.356 68.868 -0.002 0.000 0.862 34 T HN 0.051 nan 8.240 nan 0.000 0.438 35 V N 1.173 121.079 119.914 -0.014 0.000 2.270 35 V HA -0.181 3.939 4.120 0.001 0.000 0.245 35 V C 2.533 178.610 176.094 -0.029 0.000 1.043 35 V CA 1.811 64.030 62.300 -0.135 0.000 1.014 35 V CB -0.626 30.891 31.823 -0.510 0.000 0.645 35 V HN 0.467 nan 8.190 nan 0.000 0.447 36 M N -0.858 118.810 119.600 0.115 0.000 2.082 36 M HA -0.262 4.219 4.480 0.001 0.000 0.258 36 M C 2.462 178.787 176.300 0.041 0.000 1.069 36 M CA 2.057 57.422 55.300 0.108 0.000 1.102 36 M CB -0.511 32.174 32.600 0.141 0.000 1.336 36 M HN 0.177 nan 8.290 nan 0.000 0.404 37 R N 0.215 120.733 120.500 0.030 0.000 2.097 37 R HA -0.168 4.173 4.340 0.001 0.000 0.236 37 R C 2.369 178.657 176.300 -0.020 0.000 1.135 37 R CA 2.267 58.371 56.100 0.007 0.000 0.934 37 R CB -0.525 29.778 30.300 0.005 0.000 0.846 37 R HN 0.504 nan 8.270 nan 0.000 0.431 38 S N 0.084 115.758 115.700 -0.044 0.000 2.493 38 S HA -0.116 4.355 4.470 0.001 0.000 0.243 38 S C 1.213 175.754 174.600 -0.097 0.000 0.991 38 S CA 0.959 59.110 58.200 -0.081 0.000 0.957 38 S CB -0.040 63.094 63.200 -0.109 0.000 0.756 38 S HN 0.146 nan 8.310 nan 0.000 0.521 39 L N 1.579 122.759 121.223 -0.072 0.000 2.848 39 L HA 0.484 4.824 4.340 0.001 0.000 0.240 39 L C 1.237 178.087 176.870 -0.033 0.000 1.232 39 L CA 0.444 55.239 54.840 -0.075 0.000 1.031 39 L CB -0.237 41.778 42.059 -0.073 0.000 1.338 39 L HN 0.467 nan 8.230 nan 0.000 0.509 40 G N 0.073 108.862 108.800 -0.018 0.000 2.401 40 G HA2 -0.238 3.723 3.960 0.001 0.000 0.283 40 G HA3 -0.238 3.723 3.960 0.001 0.000 0.283 40 G C -0.126 174.781 174.900 0.012 0.000 1.117 40 G CA -0.048 45.054 45.100 0.002 0.000 1.051 40 G HN 0.352 nan 8.290 nan 0.000 0.510 41 Q N -0.478 119.331 119.800 0.014 0.000 2.456 41 Q HA 0.699 5.039 4.340 0.001 0.000 0.284 41 Q C -0.548 175.466 176.000 0.023 0.000 1.061 41 Q CA -0.935 54.882 55.803 0.024 0.000 0.799 41 Q CB 1.326 30.086 28.738 0.037 0.000 1.445 41 Q HN 0.169 nan 8.270 nan 0.000 0.411 42 N N 2.369 121.083 118.700 0.023 0.000 2.711 42 N HA 0.288 5.029 4.740 0.001 0.000 0.263 42 N C -2.651 172.871 175.510 0.020 0.000 1.667 42 N CA -0.701 52.361 53.050 0.020 0.000 0.785 42 N CB 1.376 39.873 38.487 0.015 0.000 1.231 42 N HN 0.481 nan 8.380 nan 0.000 0.503 43 P HA 0.367 nan 4.420 nan 0.000 0.282 43 P C -0.357 176.955 177.300 0.019 0.000 1.259 43 P CA -0.098 63.016 63.100 0.023 0.000 0.826 43 P CB 1.207 32.924 31.700 0.029 0.000 1.064 44 T N -0.200 114.363 114.554 0.015 0.000 2.907 44 T HA 0.124 4.474 4.350 0.001 0.000 0.284 44 T C 1.049 175.757 174.700 0.013 0.000 1.004 44 T CA -0.369 61.738 62.100 0.013 0.000 1.063 44 T CB 1.373 70.247 68.868 0.010 0.000 0.992 44 T HN 0.428 nan 8.240 nan 0.000 0.483 45 E N 1.064 121.271 120.200 0.012 0.000 2.448 45 E HA -0.150 4.201 4.350 0.001 0.000 0.203 45 E C 1.746 178.351 176.600 0.009 0.000 1.046 45 E CA 1.224 57.631 56.400 0.012 0.000 0.871 45 E CB -0.420 29.287 29.700 0.011 0.000 0.790 45 E HN 0.748 nan 8.360 nan 0.000 0.545 46 A N -0.029 122.796 122.820 0.008 0.000 1.924 46 A HA 0.024 4.344 4.320 0.001 0.000 0.211 46 A C 1.882 179.468 177.584 0.004 0.000 1.198 46 A CA 0.702 52.742 52.037 0.005 0.000 0.657 46 A CB -0.131 18.871 19.000 0.004 0.000 0.852 46 A HN 0.249 nan 8.150 nan 0.000 0.454 47 E N 0.150 120.353 120.200 0.005 0.000 2.150 47 E HA -0.111 4.239 4.350 0.001 0.000 0.193 47 E C 1.817 178.418 176.600 0.003 0.000 0.985 47 E CA 1.006 57.408 56.400 0.004 0.000 0.814 47 E CB -0.209 29.495 29.700 0.006 0.000 0.752 47 E HN 0.598 nan 8.360 nan 0.000 0.466 48 L N 0.263 121.490 121.223 0.007 0.000 2.049 48 L HA -0.137 4.204 4.340 0.001 0.000 0.203 48 L C 2.680 179.552 176.870 0.003 0.000 1.074 48 L CA 0.765 55.609 54.840 0.007 0.000 0.749 48 L CB -0.353 41.717 42.059 0.017 0.000 0.907 48 L HN 0.060 nan 8.230 nan 0.000 0.439 49 Q N 0.630 120.433 119.800 0.006 0.000 2.152 49 Q HA -0.251 4.089 4.340 0.001 0.000 0.206 49 Q C 1.667 177.666 176.000 -0.001 0.000 0.985 49 Q CA 1.967 57.773 55.803 0.004 0.000 0.863 49 Q CB -0.169 28.572 28.738 0.005 0.000 0.904 49 Q HN 0.384 nan 8.270 nan 0.000 0.422 50 D N -0.773 119.626 120.400 -0.003 0.000 2.178 50 D HA -0.150 4.490 4.640 0.001 0.000 0.201 50 D C 1.650 177.942 176.300 -0.013 0.000 0.980 50 D CA 1.051 55.046 54.000 -0.007 0.000 0.842 50 D CB -0.194 40.602 40.800 -0.007 0.000 0.948 50 D HN 0.378 nan 8.370 nan 0.000 0.472 51 M N -0.229 119.362 119.600 -0.015 0.000 2.254 51 M HA -0.019 4.461 4.480 0.001 0.000 0.265 51 M C 1.793 178.077 176.300 -0.027 0.000 1.066 51 M CA 0.885 56.169 55.300 -0.026 0.000 1.123 51 M CB 0.223 32.805 32.600 -0.030 0.000 1.388 51 M HN -0.076 nan 8.290 nan 0.000 0.425 52 I N 0.155 120.717 120.570 -0.014 0.000 2.233 52 I HA -0.292 3.878 4.170 0.001 0.000 0.243 52 I C 1.700 177.813 176.117 -0.008 0.000 1.093 52 I CA 1.431 62.727 61.300 -0.006 0.000 1.380 52 I CB -0.538 37.466 38.000 0.006 0.000 1.067 52 I HN 0.390 nan 8.210 nan 0.000 0.413 53 N N 0.789 119.484 118.700 -0.007 0.000 2.120 53 N HA -0.248 4.492 4.740 0.001 0.000 0.188 53 N C 1.657 177.159 175.510 -0.013 0.000 1.024 53 N CA 1.445 54.491 53.050 -0.007 0.000 0.852 53 N CB -0.186 38.298 38.487 -0.005 0.000 1.003 53 N HN 0.471 nan 8.380 nan 0.000 0.424 54 E N 1.087 121.276 120.200 -0.019 0.000 2.171 54 E HA -0.187 4.163 4.350 0.001 0.000 0.197 54 E C 1.794 178.376 176.600 -0.030 0.000 0.997 54 E CA 1.698 58.083 56.400 -0.025 0.000 0.810 54 E CB -0.290 29.392 29.700 -0.030 0.000 0.738 54 E HN 0.436 nan 8.360 nan 0.000 0.467 55 V N -2.032 117.863 119.914 -0.031 0.000 3.661 55 V HA 0.112 4.232 4.120 0.001 0.000 0.271 55 V C 0.849 176.930 176.094 -0.023 0.000 1.315 55 V CA 0.360 62.638 62.300 -0.037 0.000 1.072 55 V CB -0.034 31.756 31.823 -0.053 0.000 0.830 55 V HN 0.018 nan 8.190 nan 0.000 0.443 56 D N 1.769 122.162 120.400 -0.011 0.000 2.662 56 D HA 0.387 5.027 4.640 0.001 0.000 0.228 56 D C 1.439 177.737 176.300 -0.004 0.000 1.093 56 D CA 0.742 54.741 54.000 -0.001 0.000 1.075 56 D CB 0.735 41.539 40.800 0.006 0.000 1.122 56 D HN 0.455 nan 8.370 nan 0.000 0.475 57 A N 2.844 125.658 122.820 -0.010 0.000 1.841 57 A HA -0.231 4.089 4.320 0.001 0.000 0.216 57 A C 1.888 179.469 177.584 -0.005 0.000 1.199 57 A CA 1.786 53.817 52.037 -0.011 0.000 0.621 57 A CB -0.559 18.431 19.000 -0.017 0.000 0.835 57 A HN 0.582 nan 8.150 nan 0.000 0.445 58 D N -1.112 119.287 120.400 -0.001 0.000 2.354 58 D HA 0.096 4.736 4.640 0.001 0.000 0.216 58 D C 1.226 177.529 176.300 0.006 0.000 0.970 58 D CA 1.450 55.451 54.000 0.003 0.000 0.905 58 D CB -0.980 39.824 40.800 0.006 0.000 0.903 58 D HN 1.189 nan 8.370 nan 0.000 0.508 59 G N 1.263 110.067 108.800 0.006 0.000 2.143 59 G HA2 -0.360 3.600 3.960 0.001 0.000 0.249 59 G HA3 -0.360 3.600 3.960 0.001 0.000 0.249 59 G C 0.614 175.520 174.900 0.010 0.000 0.981 59 G CA 0.498 45.602 45.100 0.006 0.000 0.665 59 G HN 0.614 nan 8.290 nan 0.000 0.528 60 N N 0.383 119.091 118.700 0.015 0.000 2.383 60 N HA 0.383 5.123 4.740 0.001 0.000 0.192 60 N C 1.660 177.182 175.510 0.021 0.000 1.141 60 N CA 0.699 53.760 53.050 0.018 0.000 0.851 60 N CB -0.220 38.280 38.487 0.022 0.000 0.976 60 N HN 1.584 nan 8.380 nan 0.000 0.465 61 G N -0.529 108.283 108.800 0.019 0.000 2.168 61 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 61 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 61 G C -0.019 174.898 174.900 0.027 0.000 0.997 61 G CA 0.914 46.026 45.100 0.020 0.000 0.708 61 G HN 0.910 nan 8.290 nan 0.000 0.520 62 T N -2.527 112.049 114.554 0.037 0.000 2.900 62 T HA 0.693 5.044 4.350 0.001 0.000 0.303 62 T C -0.648 174.096 174.700 0.074 0.000 1.142 62 T CA -1.137 60.994 62.100 0.053 0.000 1.007 62 T CB 2.321 71.223 68.868 0.057 0.000 1.156 62 T HN 0.348 nan 8.240 nan 0.000 0.490 63 I N 3.598 124.231 120.570 0.105 0.000 2.325 63 I HA 0.381 4.551 4.170 0.001 0.000 0.291 63 I C 0.349 176.618 176.117 0.254 0.000 1.019 63 I CA -0.943 60.449 61.300 0.153 0.000 1.302 63 I CB 0.431 38.533 38.000 0.170 0.000 1.401 63 I HN 0.889 nan 8.210 nan 0.000 0.485 64 D N 4.557 125.067 120.400 0.184 0.000 2.478 64 D HA 0.118 4.758 4.640 0.001 0.000 0.263 64 D C 0.964 177.281 176.300 0.028 0.000 1.153 64 D CA -0.450 53.646 54.000 0.160 0.000 1.038 64 D CB 0.486 41.333 40.800 0.078 0.000 1.120 64 D HN 0.280 nan 8.370 nan 0.000 0.564 65 F N 0.435 120.111 119.950 -0.457 0.000 2.102 65 F HA 0.067 4.595 4.527 0.000 0.000 0.298 65 F C -1.129 174.567 175.800 -0.174 0.000 1.105 65 F CA 0.528 58.131 58.000 -0.661 0.000 1.239 65 F CB -1.498 37.033 39.000 -0.782 0.000 0.991 65 F HN 0.240 nan 8.300 nan 0.000 0.474 66 P HA -0.221 nan 4.420 nan 0.000 0.216 66 P C 1.432 178.614 177.300 -0.196 0.000 1.157 66 P CA 2.439 65.389 63.100 -0.251 0.000 0.880 66 P CB -0.118 31.518 31.700 -0.108 0.000 0.791 67 E N -1.789 118.357 120.200 -0.090 0.000 2.031 67 E HA -0.195 4.155 4.350 0.001 0.000 0.193 67 E C 1.886 178.455 176.600 -0.050 0.000 0.994 67 E CA 0.788 57.159 56.400 -0.047 0.000 0.800 67 E CB -0.732 28.976 29.700 0.014 0.000 0.752 67 E HN 0.134 nan 8.360 nan 0.000 0.447 68 F N 1.800 121.661 119.950 -0.148 0.000 2.085 68 F HA -0.303 4.224 4.527 0.001 0.000 0.299 68 F C 1.925 177.559 175.800 -0.276 0.000 1.096 68 F CA 1.630 59.545 58.000 -0.142 0.000 1.227 68 F CB -0.248 38.771 39.000 0.032 0.000 0.983 68 F HN -0.054 nan 8.300 nan 0.000 0.482 69 L N -0.438 120.560 121.223 -0.375 0.000 2.056 69 L HA -0.210 4.131 4.340 0.001 0.000 0.207 69 L C 2.623 179.252 176.870 -0.403 0.000 1.078 69 L CA 1.836 56.376 54.840 -0.501 0.000 0.749 69 L CB -1.396 40.379 42.059 -0.473 0.000 0.901 69 L HN 0.372 nan 8.230 nan 0.000 0.433 70 T N -2.889 111.492 114.554 -0.288 0.000 2.867 70 T HA -0.258 4.093 4.350 0.001 0.000 0.268 70 T C 1.853 176.415 174.700 -0.229 0.000 1.057 70 T CA 1.025 62.997 62.100 -0.214 0.000 1.136 70 T CB -0.258 68.521 68.868 -0.148 0.000 0.874 70 T HN 0.197 nan 8.240 nan 0.000 0.466 71 M N -0.074 119.363 119.600 -0.271 0.000 2.213 71 M HA -0.015 4.465 4.480 0.001 0.000 0.263 71 M C 2.134 178.225 176.300 -0.348 0.000 1.062 71 M CA 1.392 56.528 55.300 -0.274 0.000 1.105 71 M CB -0.264 32.174 32.600 -0.269 0.000 1.385 71 M HN 0.239 nan 8.290 nan 0.000 0.417 72 M N 0.138 119.432 119.600 -0.510 0.000 2.086 72 M HA -0.017 4.463 4.480 0.001 0.000 0.261 72 M C 1.271 177.396 176.300 -0.292 0.000 1.067 72 M CA 0.926 55.928 55.300 -0.496 0.000 1.116 72 M CB -1.502 30.641 32.600 -0.762 0.000 1.348 72 M HN 0.216 nan 8.290 nan 0.000 0.407 73 A N 1.773 124.439 122.820 -0.255 0.000 2.351 73 A HA 0.503 4.824 4.320 0.001 0.000 0.257 73 A C 0.464 177.981 177.584 -0.111 0.000 1.087 73 A CA -0.276 51.664 52.037 -0.161 0.000 0.798 73 A CB 0.386 19.298 19.000 -0.147 0.000 1.033 73 A HN 0.611 nan 8.150 nan 0.000 0.488 74 R N -1.540 118.916 120.500 -0.074 0.000 2.728 74 R HA 0.650 4.990 4.340 0.001 0.000 0.274 74 R C -0.654 175.627 176.300 -0.033 0.000 1.032 74 R CA -0.461 55.608 56.100 -0.052 0.000 0.866 74 R CB 0.533 30.806 30.300 -0.046 0.000 1.263 74 R HN 0.763 nan 8.270 nan 0.000 0.475 75 K N 0.621 121.006 120.400 -0.025 0.000 2.383 75 K HA 0.625 4.946 4.320 0.001 0.000 0.286 75 K C 0.031 176.625 176.600 -0.009 0.000 1.051 75 K CA 0.683 56.961 56.287 -0.016 0.000 0.974 75 K CB 0.327 32.818 32.500 -0.014 0.000 0.968 75 K HN 0.890 nan 8.250 nan 0.000 0.475 76 M N 0.809 120.407 119.600 -0.002 0.000 2.833 76 M HA 0.685 5.166 4.480 0.001 0.000 0.270 76 M C -0.635 175.671 176.300 0.010 0.000 1.209 76 M CA -0.972 54.331 55.300 0.005 0.000 0.826 76 M CB 1.091 33.696 32.600 0.008 0.000 1.657 76 M HN 0.793 nan 8.290 nan 0.000 0.492 77 K N 0.166 120.574 120.400 0.013 0.000 2.087 77 K HA 0.511 4.832 4.320 0.001 0.000 0.255 77 K C -0.222 176.391 176.600 0.022 0.000 0.988 77 K CA -0.313 55.982 56.287 0.014 0.000 0.915 77 K CB 1.010 33.517 32.500 0.011 0.000 1.043 77 K HN 0.845 nan 8.250 nan 0.000 0.457 78 D N 0.603 121.017 120.400 0.022 0.000 2.384 78 D HA -0.113 4.527 4.640 0.001 0.000 0.222 78 D C 1.296 177.615 176.300 0.031 0.000 0.976 78 D CA 1.188 55.206 54.000 0.029 0.000 0.915 78 D CB 0.038 40.853 40.800 0.026 0.000 0.896 78 D HN 0.711 nan 8.370 nan 0.000 0.523 79 T N -3.170 111.398 114.554 0.024 0.000 3.031 79 T HA -0.042 4.308 4.350 0.001 0.000 0.254 79 T C 1.607 176.323 174.700 0.027 0.000 1.060 79 T CA 0.263 62.375 62.100 0.021 0.000 1.135 79 T CB 0.269 69.143 68.868 0.010 0.000 0.896 79 T HN -0.163 nan 8.240 nan 0.000 0.472 80 D N 1.907 122.324 120.400 0.029 0.000 2.213 80 D HA -0.035 4.605 4.640 0.001 0.000 0.205 80 D C 2.450 178.781 176.300 0.051 0.000 0.961 80 D CA 1.273 55.293 54.000 0.034 0.000 0.853 80 D CB 0.046 40.861 40.800 0.025 0.000 0.967 80 D HN 0.542 nan 8.370 nan 0.000 0.496 81 S N 0.137 115.870 115.700 0.055 0.000 2.348 81 S HA -0.134 4.336 4.470 0.001 0.000 0.221 81 S C 1.825 176.484 174.600 0.100 0.000 1.033 81 S CA 0.736 58.980 58.200 0.074 0.000 1.010 81 S CB -0.460 62.782 63.200 0.069 0.000 0.891 81 S HN 0.232 nan 8.310 nan 0.000 0.442 82 E N 0.524 120.782 120.200 0.096 0.000 2.511 82 E HA 0.003 4.353 4.350 0.001 0.000 0.196 82 E C 1.377 178.057 176.600 0.133 0.000 1.066 82 E CA 0.007 56.486 56.400 0.131 0.000 0.871 82 E CB 0.092 29.865 29.700 0.123 0.000 0.863 82 E HN 0.441 nan 8.360 nan 0.000 0.520 83 E N 0.463 120.721 120.200 0.097 0.000 2.318 83 E HA -0.086 4.264 4.350 0.001 0.000 0.193 83 E C 1.503 178.176 176.600 0.122 0.000 0.998 83 E CA 0.335 56.788 56.400 0.088 0.000 0.859 83 E CB 0.325 30.057 29.700 0.053 0.000 0.812 83 E HN 0.371 nan 8.360 nan 0.000 0.492 84 E N 0.759 121.038 120.200 0.132 0.000 2.051 84 E HA -0.135 4.215 4.350 0.001 0.000 0.192 84 E C 2.279 179.007 176.600 0.212 0.000 0.991 84 E CA 0.688 57.181 56.400 0.155 0.000 0.799 84 E CB -0.177 29.611 29.700 0.148 0.000 0.748 84 E HN 0.308 nan 8.360 nan 0.000 0.449 85 I N 1.101 121.812 120.570 0.234 0.000 2.315 85 I HA -0.286 3.885 4.170 0.001 0.000 0.251 85 I C 2.692 179.038 176.117 0.382 0.000 1.125 85 I CA 1.151 62.630 61.300 0.298 0.000 1.392 85 I CB -0.255 37.907 38.000 0.270 0.000 1.065 85 I HN 0.011 nan 8.210 nan 0.000 0.424 86 R N 1.317 122.031 120.500 0.357 0.000 2.100 86 R HA -0.123 4.217 4.340 0.001 0.000 0.220 86 R C 2.042 178.510 176.300 0.279 0.000 1.091 86 R CA 1.468 57.780 56.100 0.352 0.000 0.986 86 R CB -0.447 29.948 30.300 0.159 0.000 0.888 86 R HN 0.353 nan 8.270 nan 0.000 0.444 87 E N -0.361 119.965 120.200 0.210 0.000 2.150 87 E HA -0.115 4.235 4.350 0.001 0.000 0.193 87 E C 1.632 178.353 176.600 0.201 0.000 0.985 87 E CA 0.960 57.462 56.400 0.170 0.000 0.814 87 E CB -0.089 29.687 29.700 0.127 0.000 0.752 87 E HN 0.446 nan 8.360 nan 0.000 0.466 88 A N 0.854 123.837 122.820 0.272 0.000 1.858 88 A HA -0.206 4.115 4.320 0.001 0.000 0.216 88 A C 1.970 179.806 177.584 0.420 0.000 1.190 88 A CA 1.348 53.605 52.037 0.366 0.000 0.617 88 A CB -1.003 18.272 19.000 0.458 0.000 0.827 88 A HN 0.515 nan 8.150 nan 0.000 0.443 89 F N 0.306 120.294 119.950 0.064 0.000 2.307 89 F HA -0.128 4.399 4.527 0.001 0.000 0.301 89 F C 2.097 177.831 175.800 -0.111 0.000 1.076 89 F CA 1.797 59.520 58.000 -0.462 0.000 1.383 89 F CB -0.032 38.638 39.000 -0.551 0.000 1.055 89 F HN 0.206 nan 8.300 nan 0.000 0.526 90 R N -0.569 119.976 120.500 0.074 0.000 2.317 90 R HA 0.096 4.436 4.340 0.001 0.000 0.208 90 R C 1.408 177.724 176.300 0.027 0.000 0.914 90 R CA 0.491 56.600 56.100 0.015 0.000 1.060 90 R CB 0.068 30.416 30.300 0.081 0.000 1.015 90 R HN 0.265 nan 8.270 nan 0.000 0.498 91 V N 0.169 120.129 119.914 0.076 0.000 2.719 91 V HA -0.099 4.021 4.120 0.001 0.000 0.252 91 V C 1.424 177.458 176.094 -0.100 0.000 1.065 91 V CA 1.387 63.664 62.300 -0.038 0.000 1.086 91 V CB -0.427 31.308 31.823 -0.146 0.000 0.700 91 V HN 0.238 nan 8.190 nan 0.000 0.467 92 F N -0.332 119.586 119.950 -0.052 0.000 2.219 92 F HA 0.088 4.615 4.527 0.001 0.000 0.294 92 F C 1.462 177.233 175.800 -0.049 0.000 1.086 92 F CA 0.821 58.803 58.000 -0.029 0.000 1.330 92 F CB -0.032 38.944 39.000 -0.040 0.000 1.047 92 F HN 0.052 nan 8.300 nan 0.000 0.495 93 D N 1.595 122.035 120.400 0.067 0.000 2.540 93 D HA -0.035 4.605 4.640 0.001 0.000 0.237 93 D C 1.387 177.684 176.300 -0.004 0.000 1.181 93 D CA 0.162 54.156 54.000 -0.009 0.000 1.119 93 D CB 0.254 40.988 40.800 -0.110 0.000 1.119 93 D HN 0.032 nan 8.370 nan 0.000 0.498 94 K N 2.666 123.068 120.400 0.003 0.000 2.000 94 K HA -0.256 4.064 4.320 0.001 0.000 0.218 94 K C 1.359 177.938 176.600 -0.035 0.000 1.053 94 K CA 2.464 58.732 56.287 -0.032 0.000 0.946 94 K CB -0.239 32.191 32.500 -0.117 0.000 0.723 94 K HN 0.341 nan 8.250 nan 0.000 0.446 95 D N -1.708 118.673 120.400 -0.032 0.000 2.097 95 D HA -0.051 4.589 4.640 0.001 0.000 0.197 95 D C 1.264 177.555 176.300 -0.015 0.000 0.984 95 D CA 1.762 55.749 54.000 -0.022 0.000 0.826 95 D CB -0.658 40.134 40.800 -0.013 0.000 0.973 95 D HN 0.558 nan 8.370 nan 0.000 0.460 96 G N 0.533 109.324 108.800 -0.015 0.000 2.145 96 G HA2 -0.225 3.736 3.960 0.001 0.000 0.145 96 G HA3 -0.225 3.736 3.960 0.001 0.000 0.145 96 G C 0.235 175.119 174.900 -0.027 0.000 1.017 96 G CA 0.232 45.319 45.100 -0.022 0.000 0.682 96 G HN 0.526 nan 8.290 nan 0.000 0.504 97 N N 0.679 119.370 118.700 -0.016 0.000 2.362 97 N HA 0.398 5.138 4.740 0.001 0.000 0.211 97 N C 1.632 177.076 175.510 -0.109 0.000 1.170 97 N CA 0.372 53.416 53.050 -0.010 0.000 0.828 97 N CB -0.001 38.522 38.487 0.060 0.000 1.034 97 N HN 1.577 nan 8.380 nan 0.000 0.475 98 G N -1.151 107.537 108.800 -0.188 0.000 2.162 98 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 98 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 98 G C -0.374 174.119 174.900 -0.679 0.000 0.976 98 G CA 0.253 45.102 45.100 -0.418 0.000 0.655 98 G HN 0.425 nan 8.290 nan 0.000 0.533 99 F N -0.701 119.238 119.950 -0.018 0.000 2.608 99 F HA 0.570 5.097 4.527 0.001 0.000 0.309 99 F C 0.302 176.067 175.800 -0.059 0.000 1.103 99 F CA -1.310 56.672 58.000 -0.030 0.000 0.954 99 F CB 1.598 40.602 39.000 0.006 0.000 1.267 99 F HN -0.086 nan 8.300 nan 0.000 0.444 100 I N 2.594 123.254 120.570 0.151 0.000 2.312 100 I HA 0.225 4.396 4.170 0.001 0.000 0.291 100 I C 0.371 176.543 176.117 0.092 0.000 1.031 100 I CA -0.278 61.072 61.300 0.083 0.000 1.293 100 I CB 1.048 39.065 38.000 0.030 0.000 1.403 100 I HN 0.605 nan 8.210 nan 0.000 0.484 101 S N 5.119 120.867 115.700 0.080 0.000 2.645 101 S HA 0.465 4.935 4.470 0.001 0.000 0.266 101 S C 1.285 175.918 174.600 0.054 0.000 1.258 101 S CA -0.071 58.160 58.200 0.052 0.000 0.990 101 S CB 1.715 64.939 63.200 0.040 0.000 0.967 101 S HN 0.683 nan 8.310 nan 0.000 0.556 102 A N 1.287 124.129 122.820 0.037 0.000 1.933 102 A HA 0.185 4.506 4.320 0.001 0.000 0.218 102 A C 2.300 179.916 177.584 0.053 0.000 1.175 102 A CA 1.694 53.755 52.037 0.040 0.000 0.628 102 A CB -1.599 17.415 19.000 0.023 0.000 0.814 102 A HN 1.409 nan 8.150 nan 0.000 0.444 103 A N -0.988 121.860 122.820 0.047 0.000 2.167 103 A HA 0.026 4.347 4.320 0.001 0.000 0.214 103 A C 1.837 179.472 177.584 0.086 0.000 1.151 103 A CA 1.259 53.330 52.037 0.056 0.000 0.735 103 A CB -0.223 18.795 19.000 0.030 0.000 0.802 103 A HN 0.642 nan 8.150 nan 0.000 0.467 104 E N -0.980 119.274 120.200 0.090 0.000 2.065 104 E HA -0.006 4.344 4.350 0.001 0.000 0.191 104 E C 1.848 178.567 176.600 0.198 0.000 0.960 104 E CA 0.549 57.026 56.400 0.128 0.000 0.824 104 E CB -0.223 29.532 29.700 0.091 0.000 0.793 104 E HN 0.422 nan 8.360 nan 0.000 0.459 105 L N 2.013 123.347 121.223 0.186 0.000 2.081 105 L HA -0.221 4.119 4.340 0.001 0.000 0.212 105 L C 2.355 179.332 176.870 0.179 0.000 1.080 105 L CA 1.789 56.769 54.840 0.233 0.000 0.754 105 L CB -0.285 41.863 42.059 0.147 0.000 0.893 105 L HN -0.031 nan 8.230 nan 0.000 0.433 106 R N -2.047 118.530 120.500 0.128 0.000 2.148 106 R HA -0.230 4.110 4.340 0.001 0.000 0.227 106 R C 2.308 178.670 176.300 0.102 0.000 1.103 106 R CA 1.386 57.544 56.100 0.096 0.000 0.983 106 R CB -0.331 30.015 30.300 0.077 0.000 0.874 106 R HN 0.581 nan 8.270 nan 0.000 0.451 107 H N -0.154 118.936 119.070 0.034 0.000 2.326 107 H HA -0.053 4.503 4.556 0.001 0.000 0.301 107 H C 1.832 177.148 175.328 -0.021 0.000 1.081 107 H CA 2.086 58.137 56.048 0.005 0.000 1.334 107 H CB -0.100 29.664 29.762 0.003 0.000 1.385 107 H HN 0.007 nan 8.280 nan 0.000 0.504 108 V N 0.388 120.280 119.914 -0.037 0.000 2.287 108 V HA -0.331 3.789 4.120 0.001 0.000 0.248 108 V C 2.485 178.504 176.094 -0.125 0.000 1.053 108 V CA 1.807 64.012 62.300 -0.158 0.000 1.027 108 V CB -0.624 31.068 31.823 -0.218 0.000 0.646 108 V HN 0.388 nan 8.190 nan 0.000 0.447 109 M N 0.644 120.222 119.600 -0.037 0.000 2.115 109 M HA -0.187 4.293 4.480 0.001 0.000 0.258 109 M C 2.350 178.607 176.300 -0.072 0.000 1.071 109 M CA 2.632 57.914 55.300 -0.031 0.000 1.100 109 M CB -2.141 30.463 32.600 0.007 0.000 1.292 109 M HN 0.490 nan 8.290 nan 0.000 0.415 110 T N 0.197 114.702 114.554 -0.082 0.000 2.708 110 T HA -0.142 4.208 4.350 0.001 0.000 0.266 110 T C 1.734 176.358 174.700 -0.127 0.000 1.037 110 T CA 1.819 63.866 62.100 -0.089 0.000 1.146 110 T CB -0.650 68.173 68.868 -0.075 0.000 0.865 110 T HN 0.412 nan 8.240 nan 0.000 0.435 111 N N 0.885 119.464 118.700 -0.202 0.000 2.036 111 N HA -0.035 4.706 4.740 0.001 0.000 0.195 111 N C 1.751 177.168 175.510 -0.156 0.000 1.037 111 N CA 1.032 53.958 53.050 -0.207 0.000 0.855 111 N CB -0.394 37.918 38.487 -0.292 0.000 1.033 111 N HN 0.258 nan 8.380 nan 0.000 0.423 112 L N -1.136 119.995 121.223 -0.153 0.000 2.201 112 L HA -0.023 4.317 4.340 0.001 0.000 0.212 112 L C 1.375 178.176 176.870 -0.116 0.000 1.105 112 L CA 0.912 55.667 54.840 -0.141 0.000 0.775 112 L CB -0.301 41.678 42.059 -0.132 0.000 0.913 112 L HN 0.483 nan 8.230 nan 0.000 0.440 113 G N -0.734 108.010 108.800 -0.094 0.000 2.163 113 G HA2 -0.178 3.782 3.960 0.001 0.000 0.213 113 G HA3 -0.178 3.782 3.960 0.001 0.000 0.213 113 G C -0.032 174.833 174.900 -0.058 0.000 0.991 113 G CA -0.491 44.565 45.100 -0.074 0.000 0.653 113 G HN 0.243 nan 8.290 nan 0.000 0.518 114 E N 1.270 121.438 120.200 -0.054 0.000 2.328 114 E HA 0.177 4.527 4.350 0.001 0.000 0.265 114 E C 0.382 176.966 176.600 -0.027 0.000 1.057 114 E CA 0.264 56.643 56.400 -0.036 0.000 0.916 114 E CB 0.594 30.279 29.700 -0.025 0.000 0.993 114 E HN 0.410 nan 8.360 nan 0.000 0.446 115 K N 4.157 124.544 120.400 -0.023 0.000 2.273 115 K HA 0.228 4.549 4.320 0.001 0.000 0.287 115 K C -0.204 176.390 176.600 -0.011 0.000 1.089 115 K CA -0.401 55.876 56.287 -0.017 0.000 0.909 115 K CB 0.179 32.668 32.500 -0.017 0.000 1.123 115 K HN 0.205 nan 8.250 nan 0.000 0.473 116 L N -0.460 120.760 121.223 -0.006 0.000 2.251 116 L HA 0.601 4.942 4.340 0.001 0.000 0.244 116 L C 0.016 176.887 176.870 0.001 0.000 1.095 116 L CA -1.004 53.835 54.840 -0.001 0.000 0.910 116 L CB 0.567 42.627 42.059 0.003 0.000 1.516 116 L HN 0.451 nan 8.230 nan 0.000 0.429 117 T N -4.598 109.958 114.554 0.003 0.000 2.942 117 T HA 0.484 4.834 4.350 0.001 0.000 0.289 117 T C 0.113 174.818 174.700 0.008 0.000 1.044 117 T CA -0.277 61.826 62.100 0.004 0.000 1.023 117 T CB 1.444 70.314 68.868 0.002 0.000 1.123 117 T HN 0.574 nan 8.240 nan 0.000 0.512 118 D N 0.103 120.509 120.400 0.009 0.000 2.149 118 D HA -0.095 4.546 4.640 0.001 0.000 0.198 118 D C 1.847 178.152 176.300 0.008 0.000 0.990 118 D CA 0.807 54.813 54.000 0.011 0.000 0.839 118 D CB 0.034 40.840 40.800 0.010 0.000 0.948 118 D HN 0.607 nan 8.370 nan 0.000 0.460 119 E N 0.491 120.694 120.200 0.005 0.000 2.153 119 E HA -0.178 4.172 4.350 0.001 0.000 0.194 119 E C 1.743 178.344 176.600 0.003 0.000 0.988 119 E CA 0.851 57.253 56.400 0.003 0.000 0.811 119 E CB 0.097 29.798 29.700 0.001 0.000 0.746 119 E HN 0.329 nan 8.360 nan 0.000 0.466 120 E N -0.372 119.830 120.200 0.004 0.000 2.028 120 E HA -0.123 4.228 4.350 0.001 0.000 0.191 120 E C 2.195 178.799 176.600 0.008 0.000 0.988 120 E CA 1.237 57.640 56.400 0.004 0.000 0.799 120 E CB -0.068 29.634 29.700 0.003 0.000 0.755 120 E HN 0.018 nan 8.360 nan 0.000 0.447 121 V N 1.995 121.917 119.914 0.013 0.000 2.231 121 V HA -0.336 3.785 4.120 0.001 0.000 0.250 121 V C 1.596 177.699 176.094 0.015 0.000 1.058 121 V CA 2.247 64.559 62.300 0.021 0.000 1.022 121 V CB -0.656 31.184 31.823 0.028 0.000 0.640 121 V HN 0.291 nan 8.190 nan 0.000 0.445 122 D N -0.558 119.849 120.400 0.011 0.000 2.190 122 D HA -0.213 4.427 4.640 0.001 0.000 0.200 122 D C 2.126 178.427 176.300 0.001 0.000 0.992 122 D CA 1.535 55.538 54.000 0.005 0.000 0.854 122 D CB -0.236 40.565 40.800 0.001 0.000 0.936 122 D HN 0.649 nan 8.370 nan 0.000 0.462 123 E N -0.230 119.971 120.200 0.001 0.000 2.107 123 E HA -0.082 4.268 4.350 0.001 0.000 0.191 123 E C 2.133 178.731 176.600 -0.003 0.000 0.982 123 E CA 0.350 56.749 56.400 -0.002 0.000 0.809 123 E CB 0.054 29.752 29.700 -0.002 0.000 0.756 123 E HN 0.188 nan 8.360 nan 0.000 0.459 124 M N 0.259 119.859 119.600 -0.000 0.000 2.080 124 M HA -0.200 4.281 4.480 0.001 0.000 0.260 124 M C 2.290 178.587 176.300 -0.006 0.000 1.068 124 M CA 1.346 56.644 55.300 -0.004 0.000 1.109 124 M CB -0.382 32.219 32.600 0.002 0.000 1.342 124 M HN 0.181 nan 8.290 nan 0.000 0.405 125 I N -0.078 120.492 120.570 0.001 0.000 2.113 125 I HA -0.364 3.807 4.170 0.001 0.000 0.242 125 I C 2.555 178.672 176.117 -0.000 0.000 1.064 125 I CA 1.683 62.985 61.300 0.002 0.000 1.320 125 I CB -0.485 37.517 38.000 0.003 0.000 1.028 125 I HN 0.248 nan 8.210 nan 0.000 0.406 126 R N 0.293 120.791 120.500 -0.004 0.000 2.127 126 R HA -0.160 4.181 4.340 0.001 0.000 0.238 126 R C 2.121 178.418 176.300 -0.005 0.000 1.134 126 R CA 1.130 57.227 56.100 -0.006 0.000 0.975 126 R CB -0.291 30.004 30.300 -0.007 0.000 0.865 126 R HN 0.429 nan 8.270 nan 0.000 0.447 127 E N 0.185 120.381 120.200 -0.007 0.000 2.152 127 E HA -0.087 4.263 4.350 0.001 0.000 0.192 127 E C 1.707 178.301 176.600 -0.009 0.000 0.983 127 E CA 1.079 57.473 56.400 -0.010 0.000 0.818 127 E CB 0.027 29.718 29.700 -0.015 0.000 0.758 127 E HN 0.325 nan 8.360 nan 0.000 0.467 128 A N 1.173 123.989 122.820 -0.006 0.000 2.132 128 A HA -0.060 4.260 4.320 0.001 0.000 0.213 128 A C 0.925 178.522 177.584 0.022 0.000 1.154 128 A CA 0.101 52.138 52.037 0.001 0.000 0.753 128 A CB -0.030 18.971 19.000 0.001 0.000 0.826 128 A HN -0.011 nan 8.150 nan 0.000 0.469 129 D N 0.441 120.853 120.400 0.020 0.000 2.441 129 D HA 0.251 4.892 4.640 0.001 0.000 0.243 129 D C 0.916 177.229 176.300 0.021 0.000 1.257 129 D CA -0.017 53.999 54.000 0.027 0.000 1.027 129 D CB -0.320 40.487 40.800 0.012 0.000 1.084 129 D HN 0.388 nan 8.370 nan 0.000 0.514 130 I N 1.770 122.357 120.570 0.029 0.000 2.163 130 I HA -0.211 3.959 4.170 0.001 0.000 0.240 130 I C 1.934 178.064 176.117 0.021 0.000 1.081 130 I CA 1.161 62.474 61.300 0.022 0.000 1.353 130 I CB -0.195 37.820 38.000 0.025 0.000 1.054 130 I HN 0.379 nan 8.210 nan 0.000 0.407 131 D N 0.661 121.078 120.400 0.029 0.000 2.310 131 D HA -0.057 4.584 4.640 0.001 0.000 0.212 131 D C 1.633 177.943 176.300 0.016 0.000 0.965 131 D CA 1.135 55.151 54.000 0.026 0.000 0.879 131 D CB -0.183 40.639 40.800 0.037 0.000 0.921 131 D HN 0.464 nan 8.370 nan 0.000 0.510 132 G N 0.467 109.274 108.800 0.012 0.000 2.179 132 G HA2 -0.341 3.620 3.960 0.001 0.000 0.220 132 G HA3 -0.341 3.620 3.960 0.001 0.000 0.220 132 G C 0.678 175.573 174.900 -0.009 0.000 0.990 132 G CA 0.653 45.754 45.100 0.001 0.000 0.646 132 G HN 0.578 nan 8.290 nan 0.000 0.517 133 D N -0.607 119.787 120.400 -0.011 0.000 2.084 133 D HA 0.327 4.968 4.640 0.001 0.000 0.194 133 D C 1.918 178.181 176.300 -0.062 0.000 0.990 133 D CA 2.029 56.007 54.000 -0.037 0.000 0.826 133 D CB -0.406 40.370 40.800 -0.041 0.000 0.971 133 D HN 1.630 nan 8.370 nan 0.000 0.453 134 G N -0.958 107.805 108.800 -0.062 0.000 2.174 134 G HA2 -0.098 3.862 3.960 0.001 0.000 0.140 134 G HA3 -0.098 3.862 3.960 0.001 0.000 0.140 134 G C -0.256 174.586 174.900 -0.097 0.000 1.031 134 G CA -0.155 44.902 45.100 -0.070 0.000 0.728 134 G HN 0.465 nan 8.290 nan 0.000 0.496 135 Q N -1.171 118.572 119.800 -0.094 0.000 2.626 135 Q HA 0.660 5.001 4.340 0.001 0.000 0.300 135 Q C -0.907 175.154 176.000 0.102 0.000 0.988 135 Q CA -1.045 54.722 55.803 -0.059 0.000 0.761 135 Q CB 3.042 31.569 28.738 -0.352 0.000 1.494 135 Q HN 0.309 nan 8.270 nan 0.000 0.439 136 V N 1.739 121.785 119.914 0.220 0.000 2.357 136 V HA 0.436 4.556 4.120 0.001 0.000 0.284 136 V C -0.551 175.789 176.094 0.409 0.000 1.018 136 V CA -1.018 61.437 62.300 0.258 0.000 0.841 136 V CB 1.044 32.993 31.823 0.211 0.000 0.991 136 V HN 0.606 nan 8.190 nan 0.000 0.437 137 N N 1.918 120.827 118.700 0.347 0.000 2.508 137 N HA 0.237 4.978 4.740 0.001 0.000 0.285 137 N C 0.721 176.354 175.510 0.204 0.000 1.144 137 N CA -0.571 52.666 53.050 0.312 0.000 0.978 137 N CB 1.396 40.008 38.487 0.209 0.000 1.180 137 N HN 0.764 nan 8.380 nan 0.000 0.484 138 Y N 1.580 121.684 120.300 -0.327 0.000 2.139 138 Y HA -0.338 4.213 4.550 0.001 0.000 0.282 138 Y C 2.118 177.935 175.900 -0.138 0.000 1.179 138 Y CA 2.324 60.047 58.100 -0.629 0.000 1.161 138 Y CB 0.125 38.043 38.460 -0.903 0.000 0.970 138 Y HN 0.706 nan 8.280 nan 0.000 0.511 139 E N -0.386 119.891 120.200 0.130 0.000 2.086 139 E HA -0.306 4.044 4.350 0.001 0.000 0.200 139 E C 1.863 178.495 176.600 0.054 0.000 1.012 139 E CA 1.938 58.398 56.400 0.099 0.000 0.812 139 E CB -0.619 29.132 29.700 0.086 0.000 0.743 139 E HN 0.649 nan 8.360 nan 0.000 0.453 140 E N 0.227 120.479 120.200 0.088 0.000 2.016 140 E HA -0.104 4.246 4.350 0.001 0.000 0.190 140 E C 1.782 178.431 176.600 0.081 0.000 0.985 140 E CA 0.845 57.296 56.400 0.084 0.000 0.802 140 E CB -0.331 29.437 29.700 0.113 0.000 0.762 140 E HN 0.161 nan 8.360 nan 0.000 0.448 141 F N 1.334 121.259 119.950 -0.041 0.000 2.064 141 F HA -0.392 4.136 4.527 0.001 0.000 0.292 141 F C 2.171 177.870 175.800 -0.169 0.000 1.107 141 F CA 1.859 59.807 58.000 -0.087 0.000 1.243 141 F CB -0.589 38.395 39.000 -0.028 0.000 0.949 141 F HN -0.126 nan 8.300 nan 0.000 0.506 142 V N -0.544 119.324 119.914 -0.077 0.000 2.515 142 V HA -0.311 3.809 4.120 0.001 0.000 0.250 142 V C 2.160 178.192 176.094 -0.102 0.000 1.058 142 V CA 2.213 64.421 62.300 -0.153 0.000 1.064 142 V CB -1.189 30.518 31.823 -0.194 0.000 0.675 142 V HN 0.514 nan 8.190 nan 0.000 0.461 143 T N 0.029 114.546 114.554 -0.061 0.000 2.684 143 T HA -0.304 4.046 4.350 0.001 0.000 0.267 143 T C 1.844 176.499 174.700 -0.076 0.000 1.036 143 T CA 2.241 64.313 62.100 -0.046 0.000 1.148 143 T CB -0.348 68.509 68.868 -0.018 0.000 0.863 143 T HN 0.379 nan 8.240 nan 0.000 0.436 144 M N 1.163 120.700 119.600 -0.106 0.000 2.062 144 M HA 0.108 4.589 4.480 0.001 0.000 0.259 144 M C 2.359 178.551 176.300 -0.181 0.000 1.076 144 M CA 1.644 56.861 55.300 -0.138 0.000 1.122 144 M CB -0.663 31.836 32.600 -0.169 0.000 1.312 144 M HN 0.195 nan 8.290 nan 0.000 0.412 145 M N -0.542 118.891 119.600 -0.278 0.000 2.143 145 M HA -0.193 4.288 4.480 0.001 0.000 0.258 145 M C 0.191 176.390 176.300 -0.168 0.000 1.071 145 M CA 2.032 57.166 55.300 -0.276 0.000 1.088 145 M CB -0.376 32.005 32.600 -0.365 0.000 1.360 145 M HN 0.341 nan 8.290 nan 0.000 0.404 146 T N 0.497 114.974 114.554 -0.130 0.000 3.268 146 T HA 0.201 4.551 4.350 0.001 0.000 0.244 146 T C 0.247 174.909 174.700 -0.063 0.000 0.915 146 T CA 0.051 62.102 62.100 -0.082 0.000 0.935 146 T CB -0.623 68.211 68.868 -0.058 0.000 1.110 146 T HN 0.504 nan 8.240 nan 0.000 0.573 147 S N 0.000 115.657 115.700 -0.071 0.000 2.498 147 S HA 0.000 4.470 4.470 0.001 0.000 0.327 147 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 147 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517