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 3nrd_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXTTFTLDER LERDGIPIGT LGLCQXRLXN DRRWPWLILV PQRADIKEVF DATA SEQUENCE ELTPLDQAXL TFETNLVAAG LKKATGAEKI NIGALGNIVR QLHVHVIARR DATA SEQUENCE EGDPNWPGPV WGFGKAEPWP EEEHRTFAAR IXENL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.935 174.900 0.058 0.000 0.946 0 G CA 0.000 45.122 45.100 0.036 0.000 0.502 3 T N 0.000 114.603 114.554 0.081 0.000 3.060 3 T HA 0.386 4.737 4.350 0.001 0.000 0.249 3 T C 0.491 175.241 174.700 0.082 0.000 1.079 3 T CA -0.471 61.667 62.100 0.062 0.000 1.013 3 T CB -0.643 68.250 68.868 0.040 0.000 0.975 3 T HN 0.402 nan 8.240 nan 0.000 0.518 4 F N 3.828 123.773 119.950 -0.008 0.000 2.629 4 F HA 0.311 4.839 4.527 0.000 0.000 0.377 4 F C -0.218 175.575 175.800 -0.013 0.000 1.101 4 F CA 0.229 58.223 58.000 -0.010 0.000 1.301 4 F CB 0.331 39.325 39.000 -0.010 0.000 1.062 4 F HN -0.026 nan 8.300 nan 0.000 0.583 5 T N 8.575 122.577 114.554 -0.920 0.000 2.772 5 T HA 0.336 4.686 4.350 0.001 0.000 0.288 5 T C -0.628 173.464 174.700 -1.013 0.000 0.994 5 T CA -0.559 61.118 62.100 -0.705 0.000 0.951 5 T CB 0.941 69.588 68.868 -0.368 0.000 0.933 5 T HN 0.600 nan 8.240 nan 0.000 0.447 6 L N 4.118 124.969 121.223 -0.620 0.000 2.455 6 L HA 0.194 4.534 4.340 0.001 0.000 0.272 6 L C 0.681 177.411 176.870 -0.234 0.000 1.174 6 L CA -0.067 54.574 54.840 -0.332 0.000 0.869 6 L CB 0.280 42.292 42.059 -0.079 0.000 1.130 6 L HN 0.608 nan 8.230 nan 0.000 0.474 7 D N 2.571 122.871 120.400 -0.167 0.000 2.488 7 D HA -0.113 4.528 4.640 0.001 0.000 0.238 7 D C 1.005 177.244 176.300 -0.102 0.000 1.138 7 D CA 0.781 54.708 54.000 -0.122 0.000 0.873 7 D CB 1.122 41.867 40.800 -0.092 0.000 1.183 7 D HN 0.732 nan 8.370 nan 0.000 0.458 8 E N 4.047 124.197 120.200 -0.085 0.000 2.160 8 E HA -0.262 4.088 4.350 0.001 0.000 0.195 8 E C 1.928 178.493 176.600 -0.058 0.000 0.991 8 E CA 1.404 57.764 56.400 -0.066 0.000 0.810 8 E CB -0.419 29.249 29.700 -0.053 0.000 0.742 8 E HN 0.732 nan 8.360 nan 0.000 0.466 9 R N 0.169 120.634 120.500 -0.059 0.000 2.090 9 R HA 0.141 4.482 4.340 0.001 0.000 0.228 9 R C 2.701 178.956 176.300 -0.075 0.000 1.110 9 R CA 1.320 57.389 56.100 -0.052 0.000 0.973 9 R CB -0.400 29.877 30.300 -0.038 0.000 0.869 9 R HN 0.416 nan 8.270 nan 0.000 0.440 10 L N 0.360 121.518 121.223 -0.110 0.000 2.093 10 L HA -0.103 4.237 4.340 0.001 0.000 0.208 10 L C 2.384 179.200 176.870 -0.090 0.000 1.085 10 L CA 1.161 55.921 54.840 -0.133 0.000 0.755 10 L CB -0.449 41.499 42.059 -0.184 0.000 0.904 10 L HN 0.250 nan 8.230 nan 0.000 0.435 11 E N 0.827 120.983 120.200 -0.074 0.000 2.038 11 E HA -0.269 4.082 4.350 0.001 0.000 0.195 11 E C 2.290 178.859 176.600 -0.052 0.000 1.000 11 E CA 1.598 57.963 56.400 -0.058 0.000 0.803 11 E CB -0.070 29.597 29.700 -0.056 0.000 0.750 11 E HN 0.183 nan 8.360 nan 0.000 0.448 12 R N -0.228 120.243 120.500 -0.048 0.000 2.066 12 R HA -0.107 4.234 4.340 0.001 0.000 0.232 12 R C 1.097 177.373 176.300 -0.040 0.000 1.131 12 R CA 1.776 57.854 56.100 -0.036 0.000 0.955 12 R CB -0.087 30.197 30.300 -0.027 0.000 0.851 12 R HN 0.168 nan 8.270 nan 0.000 0.432 13 D N -0.680 119.688 120.400 -0.052 0.000 2.348 13 D HA 0.072 4.713 4.640 0.001 0.000 0.211 13 D C 0.380 176.627 176.300 -0.088 0.000 0.998 13 D CA 0.667 54.630 54.000 -0.061 0.000 0.873 13 D CB 0.453 41.215 40.800 -0.064 0.000 0.925 13 D HN 0.316 nan 8.370 nan 0.000 0.524 14 G N 0.113 108.857 108.800 -0.092 0.000 2.420 14 G HA2 0.581 4.541 3.960 0.001 0.000 0.331 14 G HA3 0.581 4.541 3.960 0.001 0.000 0.331 14 G C -0.566 174.269 174.900 -0.109 0.000 1.168 14 G CA -0.594 44.442 45.100 -0.105 0.000 0.936 14 G HN -0.002 nan 8.290 nan 0.000 0.479 15 I N 3.115 123.593 120.570 -0.153 0.000 2.315 15 I HA 0.255 4.426 4.170 0.001 0.000 0.291 15 I C -1.811 174.216 176.117 -0.149 0.000 1.006 15 I CA -2.107 59.068 61.300 -0.208 0.000 1.265 15 I CB 2.183 39.919 38.000 -0.440 0.000 1.387 15 I HN 0.237 nan 8.210 nan 0.000 0.475 16 P HA 0.045 nan 4.420 nan 0.000 0.267 16 P C 0.304 177.564 177.300 -0.067 0.000 1.205 16 P CA 0.319 63.382 63.100 -0.062 0.000 0.765 16 P CB 0.719 32.398 31.700 -0.035 0.000 0.828 17 I N -0.184 120.351 120.570 -0.057 0.000 4.338 17 I HA 0.566 4.737 4.170 0.001 0.000 0.329 17 I C 0.382 176.475 176.117 -0.041 0.000 1.378 17 I CA -0.351 60.915 61.300 -0.057 0.000 1.170 17 I CB 0.541 38.490 38.000 -0.085 0.000 1.206 17 I HN 0.474 nan 8.210 nan 0.000 0.432 18 G N 0.791 109.575 108.800 -0.027 0.000 2.369 18 G HA2 0.229 4.190 3.960 0.001 0.000 0.307 18 G HA3 0.229 4.190 3.960 0.001 0.000 0.307 18 G C -1.202 173.690 174.900 -0.013 0.000 1.327 18 G CA -0.490 44.598 45.100 -0.020 0.000 0.963 18 G HN 0.033 nan 8.290 nan 0.000 0.590 19 T N 0.771 115.318 114.554 -0.011 0.000 2.886 19 T HA 0.677 5.027 4.350 0.001 0.000 0.292 19 T C 0.806 175.498 174.700 -0.013 0.000 1.012 19 T CA -0.426 61.668 62.100 -0.011 0.000 0.982 19 T CB 1.559 70.422 68.868 -0.008 0.000 1.018 19 T HN 0.570 nan 8.240 nan 0.000 0.451 20 L N 1.086 122.300 121.223 -0.014 0.000 2.945 20 L HA 0.560 4.900 4.340 0.001 0.000 0.171 20 L C 2.236 179.096 176.870 -0.016 0.000 1.669 20 L CA -0.441 54.392 54.840 -0.010 0.000 1.963 20 L CB -0.251 41.807 42.059 -0.003 0.000 2.719 20 L HN 0.807 nan 8.230 nan 0.000 0.570 21 G N -0.568 108.224 108.800 -0.013 0.000 2.439 21 G HA2 -0.112 3.849 3.960 0.001 0.000 0.212 21 G HA3 -0.112 3.849 3.960 0.001 0.000 0.212 21 G C 1.181 176.059 174.900 -0.035 0.000 1.199 21 G CA 0.569 45.659 45.100 -0.017 0.000 0.807 21 G HN 0.310 nan 8.290 nan 0.000 0.537 22 L N 0.097 121.296 121.223 -0.040 0.000 2.145 22 L HA 0.382 4.722 4.340 0.001 0.000 0.201 22 L C 0.736 177.539 176.870 -0.111 0.000 1.075 22 L CA 0.313 55.108 54.840 -0.075 0.000 0.773 22 L CB 0.016 42.039 42.059 -0.061 0.000 0.936 22 L HN 0.143 nan 8.230 nan 0.000 0.451 23 C N 0.502 119.756 119.300 -0.077 0.000 2.341 23 C HA 0.457 4.918 4.460 0.001 0.000 0.338 23 C C 0.636 175.592 174.990 -0.058 0.000 1.257 23 C CA -1.012 57.956 59.018 -0.084 0.000 1.883 23 C CB 0.945 28.658 27.740 -0.044 0.000 2.334 23 C HN 0.455 nan 8.230 nan 0.000 0.524 30 D N 0.792 121.355 120.400 0.273 0.000 2.365 30 D HA 0.230 4.870 4.640 0.001 0.000 0.235 30 D C 0.962 177.287 176.300 0.042 0.000 1.368 30 D CA -0.331 53.757 54.000 0.146 0.000 1.001 30 D CB 0.956 41.912 40.800 0.260 0.000 1.364 30 D HN 0.385 nan 8.370 nan 0.000 0.577 31 R N 2.714 122.939 120.500 -0.459 0.000 2.316 31 R HA 0.128 4.468 4.340 0.001 0.000 0.202 31 R C 1.442 177.396 176.300 -0.577 0.000 1.029 31 R CA 0.708 56.210 56.100 -0.998 0.000 1.018 31 R CB -0.407 29.103 30.300 -1.316 0.000 0.888 31 R HN 0.205 nan 8.270 nan 0.000 0.471 32 R N -0.187 120.034 120.500 -0.465 0.000 2.127 32 R HA -0.027 4.313 4.340 0.001 0.000 0.238 32 R C -0.016 175.810 176.300 -0.789 0.000 1.134 32 R CA 1.321 56.962 56.100 -0.766 0.000 0.975 32 R CB 0.005 29.572 30.300 -1.223 0.000 0.865 32 R HN 0.281 nan 8.270 nan 0.000 0.447 33 W N -0.103 121.231 121.300 0.056 0.000 3.022 33 W HA 0.318 4.979 4.660 0.001 0.000 0.335 33 W C -2.691 173.951 176.519 0.205 0.000 1.133 33 W CA -2.940 54.452 57.345 0.078 0.000 1.219 33 W CB 0.719 30.201 29.460 0.036 0.000 1.409 33 W HN -0.281 nan 8.180 nan 0.000 0.507 34 P HA -0.052 nan 4.420 nan 0.000 0.265 34 P C -0.588 177.061 177.300 0.581 0.000 1.222 34 P CA 0.867 64.233 63.100 0.443 0.000 0.767 34 P CB 0.244 32.128 31.700 0.306 0.000 0.801 35 W N 6.685 128.231 121.300 0.409 0.000 2.884 35 W HA 0.417 5.077 4.660 0.000 0.000 0.336 35 W C -2.323 174.385 176.519 0.315 0.000 1.038 35 W CA -0.973 56.570 57.345 0.331 0.000 1.247 35 W CB 0.838 30.501 29.460 0.337 0.000 1.351 35 W HN 0.150 nan 8.180 nan 0.000 0.446 36 L N 7.700 129.307 121.223 0.640 0.000 2.334 36 L HA 0.620 4.960 4.340 0.001 0.000 0.273 36 L C 0.356 177.476 176.870 0.416 0.000 1.013 36 L CA -1.345 53.727 54.840 0.386 0.000 0.816 36 L CB 1.947 44.168 42.059 0.271 0.000 1.278 36 L HN 0.415 nan 8.230 nan 0.000 0.431 37 I N 0.410 121.119 120.570 0.231 0.000 2.509 37 I HA 0.526 4.697 4.170 0.001 0.000 0.293 37 I C -1.164 175.014 176.117 0.102 0.000 1.020 37 I CA -0.775 60.632 61.300 0.178 0.000 1.088 37 I CB 2.038 40.111 38.000 0.122 0.000 1.267 37 I HN 0.428 nan 8.210 nan 0.000 0.430 38 L N 6.341 127.615 121.223 0.086 0.000 2.296 38 L HA 0.574 4.914 4.340 0.001 0.000 0.286 38 L C -0.666 176.229 176.870 0.041 0.000 1.023 38 L CA -0.988 53.880 54.840 0.048 0.000 0.812 38 L CB 1.868 43.949 42.059 0.036 0.000 1.223 38 L HN 0.452 nan 8.230 nan 0.000 0.421 39 V N 4.414 124.340 119.914 0.021 0.000 2.326 39 V HA 0.309 4.429 4.120 0.001 0.000 0.281 39 V C -2.231 173.793 176.094 -0.117 0.000 1.015 39 V CA -1.897 60.415 62.300 0.021 0.000 0.823 39 V CB 1.419 33.300 31.823 0.097 0.000 1.009 39 V HN 0.568 nan 8.190 nan 0.000 0.436 40 P HA 0.176 nan 4.420 nan 0.000 0.271 40 P C -0.322 176.621 177.300 -0.594 0.000 1.216 40 P CA -0.007 62.940 63.100 -0.255 0.000 0.771 40 P CB 0.423 32.028 31.700 -0.158 0.000 0.864 41 Q N 2.777 122.152 119.800 -0.709 0.000 3.207 41 Q HA 0.193 4.534 4.340 0.001 0.000 0.335 41 Q C -0.099 175.455 176.000 -0.744 0.000 1.374 41 Q CA -0.093 54.910 55.803 -1.335 0.000 1.023 41 Q CB 0.127 28.446 28.738 -0.698 0.000 1.576 41 Q HN 0.159 nan 8.270 nan 0.000 0.515 42 R N 0.452 120.646 120.500 -0.510 0.000 2.561 42 R HA 0.523 4.864 4.340 0.001 0.000 0.297 42 R C -0.653 175.751 176.300 0.173 0.000 0.969 42 R CA -0.747 55.305 56.100 -0.079 0.000 0.879 42 R CB 1.535 31.791 30.300 -0.073 0.000 1.178 42 R HN 0.302 nan 8.270 nan 0.000 0.445 43 A N 1.597 124.556 122.820 0.232 0.000 2.477 43 A HA 0.179 4.499 4.320 0.001 0.000 0.246 43 A C 0.331 177.986 177.584 0.118 0.000 1.078 43 A CA 0.467 52.634 52.037 0.217 0.000 0.770 43 A CB -0.011 19.067 19.000 0.131 0.000 1.011 43 A HN 0.813 nan 8.150 nan 0.000 0.494 44 D N -0.001 120.459 120.400 0.101 0.000 2.699 44 D HA -0.137 4.503 4.640 0.001 0.000 0.239 44 D C -0.538 175.778 176.300 0.028 0.000 1.136 44 D CA 0.805 54.833 54.000 0.047 0.000 0.668 44 D CB -1.155 39.660 40.800 0.026 0.000 1.060 44 D HN 0.327 nan 8.370 nan 0.000 0.429 45 I N 0.904 121.497 120.570 0.038 0.000 2.354 45 I HA 0.210 4.381 4.170 0.001 0.000 0.292 45 I C 1.560 177.660 176.117 -0.029 0.000 0.989 45 I CA -0.355 60.935 61.300 -0.017 0.000 1.188 45 I CB 1.546 39.533 38.000 -0.023 0.000 1.342 45 I HN 0.172 nan 8.210 nan 0.000 0.457 46 K N 4.054 124.401 120.400 -0.088 0.000 2.387 46 K HA 0.312 4.632 4.320 0.001 0.000 0.197 46 K C 0.122 176.613 176.600 -0.182 0.000 1.127 46 K CA -0.060 56.170 56.287 -0.096 0.000 0.950 46 K CB 0.716 33.174 32.500 -0.071 0.000 1.017 46 K HN 0.341 nan 8.250 nan 0.000 0.519 47 E N 1.522 121.522 120.200 -0.333 0.000 2.195 47 E HA 0.128 4.479 4.350 0.001 0.000 0.271 47 E C 0.999 177.321 176.600 -0.463 0.000 0.923 47 E CA -0.471 55.618 56.400 -0.518 0.000 0.790 47 E CB 2.251 31.258 29.700 -1.155 0.000 1.155 47 E HN -0.127 nan 8.360 nan 0.000 0.402 48 V N 1.974 121.715 119.914 -0.288 0.000 2.469 48 V HA -0.279 3.842 4.120 0.001 0.000 0.251 48 V C 1.925 177.959 176.094 -0.100 0.000 1.064 48 V CA 2.050 64.262 62.300 -0.146 0.000 1.066 48 V CB -0.928 30.861 31.823 -0.056 0.000 0.667 48 V HN 0.671 nan 8.190 nan 0.000 0.461 49 F N 1.073 121.007 119.950 -0.027 0.000 2.604 49 F HA 0.049 4.576 4.527 0.000 0.000 0.298 49 F C 1.872 177.664 175.800 -0.014 0.000 1.131 49 F CA 0.861 58.848 58.000 -0.021 0.000 1.457 49 F CB -0.930 38.057 39.000 -0.021 0.000 1.095 49 F HN 0.182 nan 8.300 nan 0.000 0.574 50 E N 1.075 121.136 120.200 -0.232 0.000 2.358 50 E HA 0.073 4.423 4.350 0.001 0.000 0.195 50 E C 0.778 177.356 176.600 -0.037 0.000 1.010 50 E CA -0.034 56.303 56.400 -0.105 0.000 0.856 50 E CB 0.020 29.595 29.700 -0.208 0.000 0.795 50 E HN 0.418 nan 8.360 nan 0.000 0.504 51 L N 1.798 122.995 121.223 -0.043 0.000 2.467 51 L HA 0.035 4.375 4.340 0.001 0.000 0.270 51 L C 1.062 177.938 176.870 0.008 0.000 1.205 51 L CA -0.383 54.443 54.840 -0.022 0.000 0.828 51 L CB 0.231 42.270 42.059 -0.033 0.000 1.101 51 L HN 0.106 nan 8.230 nan 0.000 0.479 52 T N -1.005 113.553 114.554 0.006 0.000 2.855 52 T HA 0.057 4.407 4.350 0.001 0.000 0.314 52 T C -1.840 172.872 174.700 0.019 0.000 1.077 52 T CA -1.205 60.904 62.100 0.016 0.000 1.095 52 T CB 0.695 69.569 68.868 0.010 0.000 0.987 52 T HN 0.387 nan 8.240 nan 0.000 0.546 53 P HA -0.069 nan 4.420 nan 0.000 0.215 53 P C 1.754 179.071 177.300 0.027 0.000 1.153 53 P CA 0.345 63.461 63.100 0.027 0.000 0.853 53 P CB -0.092 31.625 31.700 0.027 0.000 0.788 54 L N 0.130 121.368 121.223 0.026 0.000 2.042 54 L HA -0.176 4.165 4.340 0.001 0.000 0.210 54 L C 1.521 178.408 176.870 0.027 0.000 1.076 54 L CA 2.105 56.963 54.840 0.030 0.000 0.749 54 L CB -1.486 40.587 42.059 0.023 0.000 0.893 54 L HN -0.118 nan 8.230 nan 0.000 0.432 55 D N -0.908 119.498 120.400 0.011 0.000 2.178 55 D HA -0.188 4.452 4.640 0.001 0.000 0.201 55 D C 2.197 178.494 176.300 -0.005 0.000 0.980 55 D CA 1.024 55.022 54.000 -0.003 0.000 0.842 55 D CB -0.040 40.748 40.800 -0.020 0.000 0.948 55 D HN 0.544 nan 8.370 nan 0.000 0.472 56 Q N 0.448 120.248 119.800 -0.000 0.000 2.124 56 Q HA -0.011 4.329 4.340 0.001 0.000 0.202 56 Q C 1.128 177.116 176.000 -0.020 0.000 0.977 56 Q CA 0.919 56.715 55.803 -0.011 0.000 0.850 56 Q CB -0.021 28.719 28.738 0.003 0.000 0.901 56 Q HN 0.178 nan 8.270 nan 0.000 0.429 60 T N 0.338 114.799 114.554 -0.155 0.000 2.652 60 T HA -0.103 4.247 4.350 0.001 0.000 0.267 60 T C 1.540 176.018 174.700 -0.369 0.000 1.039 60 T CA 2.698 64.600 62.100 -0.331 0.000 1.153 60 T CB -0.422 68.099 68.868 -0.579 0.000 0.863 60 T HN 0.254 nan 8.240 nan 0.000 0.428 61 F N 1.347 121.301 119.950 0.005 0.000 2.293 61 F HA 0.126 4.654 4.527 0.001 0.000 0.297 61 F C 2.444 178.247 175.800 0.006 0.000 1.089 61 F CA 0.272 58.275 58.000 0.006 0.000 1.377 61 F CB -0.569 38.433 39.000 0.003 0.000 1.051 61 F HN 0.226 nan 8.300 nan 0.000 0.511 62 E N -0.184 120.095 120.200 0.131 0.000 2.051 62 E HA -0.179 4.171 4.350 0.001 0.000 0.192 62 E C 2.131 178.761 176.600 0.050 0.000 0.991 62 E CA 1.940 58.384 56.400 0.074 0.000 0.799 62 E CB -0.414 29.310 29.700 0.041 0.000 0.748 62 E HN 0.282 nan 8.360 nan 0.000 0.449 63 T N 1.377 115.943 114.554 0.020 0.000 2.720 63 T HA -0.122 4.228 4.350 0.001 0.000 0.268 63 T C 1.550 176.270 174.700 0.034 0.000 1.037 63 T CA 1.378 63.489 62.100 0.019 0.000 1.144 63 T CB -0.192 68.669 68.868 -0.011 0.000 0.864 63 T HN 0.085 nan 8.240 nan 0.000 0.444 64 N N 0.872 119.589 118.700 0.028 0.000 2.250 64 N HA 0.069 4.809 4.740 0.001 0.000 0.181 64 N C 1.679 177.238 175.510 0.082 0.000 1.017 64 N CA 0.351 53.431 53.050 0.052 0.000 0.866 64 N CB -0.643 37.872 38.487 0.047 0.000 0.985 64 N HN 0.197 nan 8.380 nan 0.000 0.429 65 L N 0.844 122.127 121.223 0.100 0.000 2.012 65 L HA -0.117 4.223 4.340 0.001 0.000 0.210 65 L C 1.922 178.828 176.870 0.060 0.000 1.073 65 L CA 1.362 56.251 54.840 0.081 0.000 0.748 65 L CB -0.502 41.605 42.059 0.079 0.000 0.891 65 L HN -0.084 nan 8.230 nan 0.000 0.431 66 V N -0.153 119.796 119.914 0.058 0.000 2.343 66 V HA -0.283 3.837 4.120 0.001 0.000 0.247 66 V C 2.767 178.902 176.094 0.070 0.000 1.051 66 V CA 1.577 63.910 62.300 0.055 0.000 1.036 66 V CB -1.308 30.550 31.823 0.058 0.000 0.654 66 V HN 0.619 nan 8.190 nan 0.000 0.451 67 A N 0.172 123.036 122.820 0.074 0.000 1.883 67 A HA -0.202 4.118 4.320 0.001 0.000 0.217 67 A C 2.433 180.061 177.584 0.074 0.000 1.186 67 A CA 2.439 54.523 52.037 0.080 0.000 0.624 67 A CB -0.902 18.139 19.000 0.069 0.000 0.822 67 A HN 0.589 nan 8.150 nan 0.000 0.444 68 A N -0.766 122.092 122.820 0.065 0.000 1.902 68 A HA 0.149 4.469 4.320 0.001 0.000 0.217 68 A C 2.409 180.026 177.584 0.055 0.000 1.181 68 A CA 1.935 54.007 52.037 0.058 0.000 0.623 68 A CB -1.322 17.711 19.000 0.056 0.000 0.818 68 A HN 0.747 nan 8.150 nan 0.000 0.443 69 G N -0.359 108.470 108.800 0.049 0.000 2.402 69 G HA2 -0.085 3.875 3.960 0.001 0.000 0.216 69 G HA3 -0.085 3.875 3.960 0.001 0.000 0.216 69 G C 1.467 176.395 174.900 0.046 0.000 1.162 69 G CA 1.071 46.193 45.100 0.035 0.000 0.777 69 G HN 0.447 nan 8.290 nan 0.000 0.539 70 L N 0.893 122.158 121.223 0.069 0.000 2.042 70 L HA 0.012 4.352 4.340 0.001 0.000 0.210 70 L C 2.658 179.609 176.870 0.136 0.000 1.076 70 L CA 2.496 57.407 54.840 0.119 0.000 0.749 70 L CB -0.504 41.649 42.059 0.158 0.000 0.893 70 L HN 0.280 nan 8.230 nan 0.000 0.432 71 K N -0.512 119.951 120.400 0.104 0.000 2.026 71 K HA -0.259 4.061 4.320 0.001 0.000 0.208 71 K C 2.341 178.991 176.600 0.084 0.000 1.048 71 K CA 1.810 58.153 56.287 0.093 0.000 0.929 71 K CB -0.179 32.365 32.500 0.073 0.000 0.713 71 K HN 0.292 nan 8.250 nan 0.000 0.439 72 K N -0.085 120.357 120.400 0.070 0.000 2.057 72 K HA -0.105 4.215 4.320 0.001 0.000 0.207 72 K C 1.937 178.581 176.600 0.072 0.000 1.049 72 K CA 1.226 57.548 56.287 0.058 0.000 0.931 72 K CB -0.163 32.362 32.500 0.043 0.000 0.714 72 K HN 0.248 nan 8.250 nan 0.000 0.440 73 A N 0.275 123.146 122.820 0.085 0.000 1.930 73 A HA -0.127 4.194 4.320 0.001 0.000 0.217 73 A C 2.023 179.724 177.584 0.195 0.000 1.175 73 A CA 2.131 54.234 52.037 0.110 0.000 0.627 73 A CB -0.650 18.386 19.000 0.061 0.000 0.815 73 A HN 0.587 nan 8.150 nan 0.000 0.443 74 T N -5.316 109.362 114.554 0.207 0.000 3.001 74 T HA 0.414 4.764 4.350 0.001 0.000 0.251 74 T C 1.358 176.132 174.700 0.122 0.000 1.040 74 T CA 1.063 63.292 62.100 0.215 0.000 0.985 74 T CB 0.161 69.178 68.868 0.248 0.000 1.011 74 T HN 1.659 nan 8.240 nan 0.000 0.509 75 G N 1.929 110.785 108.800 0.093 0.000 2.203 75 G HA2 -0.083 3.877 3.960 0.001 0.000 0.263 75 G HA3 -0.083 3.877 3.960 0.001 0.000 0.263 75 G C 0.357 175.282 174.900 0.041 0.000 1.012 75 G CA 0.034 45.168 45.100 0.056 0.000 0.749 75 G HN 1.245 nan 8.290 nan 0.000 0.512 76 A N -0.471 122.386 122.820 0.062 0.000 2.531 76 A HA 0.508 4.829 4.320 0.001 0.000 0.236 76 A C 1.221 178.819 177.584 0.023 0.000 1.062 76 A CA 1.145 53.211 52.037 0.048 0.000 0.760 76 A CB 0.226 19.277 19.000 0.085 0.000 0.995 76 A HN 0.584 nan 8.150 nan 0.000 0.501 77 E N 0.185 120.376 120.200 -0.015 0.000 2.208 77 E HA -0.052 4.298 4.350 0.001 0.000 0.193 77 E C 0.188 176.814 176.600 0.042 0.000 0.988 77 E CA 1.126 57.516 56.400 -0.016 0.000 0.828 77 E CB 0.102 29.743 29.700 -0.098 0.000 0.763 77 E HN 0.498 nan 8.360 nan 0.000 0.478 78 K N 0.233 120.678 120.400 0.075 0.000 2.542 78 K HA 0.258 4.579 4.320 0.001 0.000 0.259 78 K C -1.734 174.920 176.600 0.090 0.000 0.932 78 K CA -0.393 55.957 56.287 0.105 0.000 0.820 78 K CB 1.240 33.847 32.500 0.179 0.000 1.345 78 K HN -0.187 nan 8.250 nan 0.000 0.432 79 I N 2.949 123.561 120.570 0.070 0.000 2.428 79 I HA 0.346 4.517 4.170 0.001 0.000 0.296 79 I C -0.239 175.898 176.117 0.033 0.000 0.985 79 I CA -0.460 60.875 61.300 0.058 0.000 1.260 79 I CB 1.347 39.387 38.000 0.067 0.000 1.389 79 I HN 0.628 nan 8.210 nan 0.000 0.484 80 N N 5.919 124.618 118.700 -0.002 0.000 2.342 80 N HA 0.625 5.365 4.740 0.001 0.000 0.293 80 N C -1.027 174.528 175.510 0.074 0.000 1.026 80 N CA -0.590 52.453 53.050 -0.011 0.000 0.857 80 N CB 2.630 41.014 38.487 -0.172 0.000 1.256 80 N HN 0.394 nan 8.380 nan 0.000 0.484 81 I N 1.046 121.698 120.570 0.136 0.000 2.465 81 I HA 0.572 4.742 4.170 0.001 0.000 0.291 81 I C 0.073 176.312 176.117 0.202 0.000 1.014 81 I CA -0.646 60.754 61.300 0.167 0.000 1.093 81 I CB 2.162 40.215 38.000 0.089 0.000 1.267 81 I HN 0.532 nan 8.210 nan 0.000 0.431 82 G N 3.874 112.814 108.800 0.233 0.000 2.719 82 G HA2 0.724 4.684 3.960 0.001 0.000 0.298 82 G HA3 0.724 4.684 3.960 0.001 0.000 0.298 82 G C -1.749 173.152 174.900 0.001 0.000 1.411 82 G CA -0.579 44.532 45.100 0.018 0.000 0.991 82 G HN 0.716 nan 8.290 nan 0.000 0.509 83 A N 2.060 124.805 122.820 -0.126 0.000 2.360 83 A HA 0.723 5.043 4.320 0.001 0.000 0.309 83 A C 0.351 177.799 177.584 -0.227 0.000 1.311 83 A CA -0.557 51.372 52.037 -0.179 0.000 0.805 83 A CB 0.305 19.218 19.000 -0.144 0.000 1.144 83 A HN 0.576 nan 8.150 nan 0.000 0.486 84 L N 2.199 123.257 121.223 -0.274 0.000 2.864 84 L HA 0.512 4.853 4.340 0.001 0.000 0.177 84 L C 1.759 178.525 176.870 -0.174 0.000 1.341 84 L CA 0.315 54.993 54.840 -0.271 0.000 0.892 84 L CB -0.499 41.306 42.059 -0.422 0.000 1.290 84 L HN 0.995 nan 8.230 nan 0.000 0.545 85 G N 0.828 109.559 108.800 -0.114 0.000 2.147 85 G HA2 -0.245 3.715 3.960 0.001 0.000 0.244 85 G HA3 -0.245 3.715 3.960 0.001 0.000 0.244 85 G C 0.517 175.426 174.900 0.016 0.000 1.005 85 G CA 0.544 45.634 45.100 -0.017 0.000 0.713 85 G HN 0.341 nan 8.290 nan 0.000 0.515 86 N N -0.090 118.613 118.700 0.005 0.000 2.216 86 N HA 0.018 4.759 4.740 0.001 0.000 0.183 86 N C 2.308 177.845 175.510 0.044 0.000 1.017 86 N CA 1.470 54.528 53.050 0.014 0.000 0.861 86 N CB -0.091 38.395 38.487 -0.000 0.000 0.986 86 N HN 0.629 nan 8.380 nan 0.000 0.428 87 I N 0.186 120.803 120.570 0.079 0.000 2.315 87 I HA -0.042 4.129 4.170 0.001 0.000 0.233 87 I C 0.407 176.579 176.117 0.092 0.000 1.067 87 I CA 0.563 61.917 61.300 0.090 0.000 1.376 87 I CB -0.218 37.854 38.000 0.120 0.000 1.143 87 I HN -0.227 nan 8.210 nan 0.000 0.421 88 V N 3.008 123.009 119.914 0.145 0.000 2.364 88 V HA 0.211 4.332 4.120 0.001 0.000 0.272 88 V C 1.083 177.283 176.094 0.178 0.000 1.036 88 V CA -0.412 61.963 62.300 0.125 0.000 0.880 88 V CB 1.213 33.066 31.823 0.051 0.000 0.991 88 V HN 0.271 nan 8.190 nan 0.000 0.460 89 R N 2.097 122.653 120.500 0.093 0.000 2.115 89 R HA -0.037 4.303 4.340 0.001 0.000 0.226 89 R C 1.192 177.543 176.300 0.086 0.000 1.100 89 R CA 0.381 56.522 56.100 0.068 0.000 0.980 89 R CB -0.083 30.235 30.300 0.029 0.000 0.875 89 R HN 0.811 nan 8.270 nan 0.000 0.445 90 Q N 1.764 121.626 119.800 0.103 0.000 2.263 90 Q HA -0.065 4.276 4.340 0.001 0.000 0.289 90 Q C -0.562 175.576 176.000 0.230 0.000 1.061 90 Q CA -0.183 55.697 55.803 0.129 0.000 0.927 90 Q CB 0.443 29.243 28.738 0.103 0.000 1.154 90 Q HN -0.032 nan 8.270 nan 0.000 0.378 91 L N 7.257 128.559 121.223 0.132 0.000 2.559 91 L HA 0.055 4.395 4.340 0.001 0.000 0.274 91 L C -0.859 176.099 176.870 0.145 0.000 1.205 91 L CA 0.886 55.764 54.840 0.062 0.000 0.907 91 L CB 0.063 42.107 42.059 -0.024 0.000 1.153 91 L HN 0.742 nan 8.230 nan 0.000 0.490 92 H N 3.238 122.271 119.070 -0.062 0.000 3.038 92 H HA 0.534 5.090 4.556 0.001 0.000 0.362 92 H C -1.624 173.615 175.328 -0.147 0.000 1.167 92 H CA -1.133 54.858 56.048 -0.093 0.000 1.197 92 H CB 0.764 30.465 29.762 -0.102 0.000 1.840 92 H HN 0.330 nan 8.280 nan 0.000 0.540 93 V N 3.875 123.734 119.914 -0.091 0.000 2.357 93 V HA 0.159 4.279 4.120 0.001 0.000 0.284 93 V C 0.164 176.275 176.094 0.028 0.000 1.018 93 V CA -0.656 61.601 62.300 -0.072 0.000 0.841 93 V CB 0.914 32.731 31.823 -0.009 0.000 0.991 93 V HN 0.736 nan 8.190 nan 0.000 0.437 94 H N 3.559 122.775 119.070 0.243 0.000 2.803 94 H HA 0.391 4.948 4.556 0.001 0.000 0.330 94 H C -0.577 174.924 175.328 0.288 0.000 1.057 94 H CA -0.014 56.292 56.048 0.431 0.000 1.458 94 H CB 1.720 31.867 29.762 0.643 0.000 1.470 94 H HN 0.370 nan 8.280 nan 0.000 0.560 95 V N 6.506 126.655 119.914 0.391 0.000 2.419 95 V HA 0.274 4.395 4.120 0.001 0.000 0.287 95 V C 0.021 176.256 176.094 0.235 0.000 1.017 95 V CA -0.436 62.012 62.300 0.247 0.000 0.844 95 V CB 1.125 33.066 31.823 0.196 0.000 1.011 95 V HN 0.548 nan 8.190 nan 0.000 0.429 96 I N 3.637 124.260 120.570 0.088 0.000 2.498 96 I HA 0.765 4.935 4.170 0.001 0.000 0.290 96 I C 0.363 176.497 176.117 0.030 0.000 1.032 96 I CA -0.719 60.568 61.300 -0.022 0.000 1.073 96 I CB 2.146 39.869 38.000 -0.461 0.000 1.251 96 I HN 0.614 nan 8.210 nan 0.000 0.426 97 A N 6.889 129.786 122.820 0.129 0.000 2.289 97 A HA 0.801 5.121 4.320 0.001 0.000 0.298 97 A C -0.321 177.338 177.584 0.125 0.000 1.208 97 A CA -0.517 51.603 52.037 0.139 0.000 0.845 97 A CB 0.379 19.498 19.000 0.199 0.000 1.125 97 A HN 0.612 nan 8.150 nan 0.000 0.517 98 R N 1.109 121.673 120.500 0.108 0.000 2.807 98 R HA 0.715 5.056 4.340 0.001 0.000 0.276 98 R C -0.407 175.918 176.300 0.042 0.000 0.979 98 R CA -0.642 55.550 56.100 0.152 0.000 0.928 98 R CB 2.077 32.535 30.300 0.265 0.000 1.191 98 R HN 1.035 nan 8.270 nan 0.000 0.471 99 R N -1.005 119.433 120.500 -0.104 0.000 2.680 99 R HA 0.290 4.630 4.340 0.001 0.000 0.269 99 R C -0.992 174.704 176.300 -1.007 0.000 1.026 99 R CA -0.873 54.944 56.100 -0.473 0.000 0.889 99 R CB 1.432 31.576 30.300 -0.260 0.000 1.241 99 R HN 0.561 nan 8.270 nan 0.000 0.463 100 E N 0.649 119.949 120.200 -1.500 0.000 2.529 100 E HA 0.131 4.482 4.350 0.001 0.000 0.259 100 E C 0.583 176.749 176.600 -0.724 0.000 0.966 100 E CA 1.944 57.343 56.400 -1.669 0.000 0.937 100 E CB 0.202 29.340 29.700 -0.936 0.000 0.923 100 E HN 0.854 nan 8.360 nan 0.000 0.468 101 G N 3.797 112.315 108.800 -0.470 0.000 2.213 101 G HA2 -0.281 3.679 3.960 0.001 0.000 0.236 101 G HA3 -0.281 3.679 3.960 0.001 0.000 0.236 101 G C -0.047 174.822 174.900 -0.051 0.000 0.991 101 G CA 0.232 45.243 45.100 -0.149 0.000 0.629 101 G HN 0.802 nan 8.290 nan 0.000 0.517 102 D N 0.973 121.361 120.400 -0.020 0.000 2.371 102 D HA 0.507 5.148 4.640 0.001 0.000 0.242 102 D C -2.422 173.971 176.300 0.154 0.000 1.218 102 D CA -1.813 52.223 54.000 0.060 0.000 0.945 102 D CB -0.094 40.794 40.800 0.147 0.000 1.137 102 D HN 0.181 nan 8.370 nan 0.000 0.464 103 P HA 0.118 nan 4.420 nan 0.000 0.267 103 P C -0.106 177.267 177.300 0.120 0.000 1.205 103 P CA 0.332 63.501 63.100 0.114 0.000 0.765 103 P CB 0.195 31.867 31.700 -0.047 0.000 0.828 104 N N 0.803 119.341 118.700 -0.270 0.000 2.753 104 N HA -0.168 4.572 4.740 0.001 0.000 0.251 104 N C -0.675 174.699 175.510 -0.228 0.000 1.097 104 N CA 0.357 53.057 53.050 -0.583 0.000 0.786 104 N CB -1.196 36.438 38.487 -1.421 0.000 1.137 104 N HN 0.524 nan 8.380 nan 0.000 0.566 105 W N 1.671 122.880 121.300 -0.153 0.000 2.223 105 W HA 0.211 4.872 4.660 0.001 0.000 0.334 105 W C -1.504 174.950 176.519 -0.108 0.000 1.334 105 W CA -0.365 56.914 57.345 -0.111 0.000 1.246 105 W CB 0.464 29.892 29.460 -0.053 0.000 1.184 105 W HN 0.189 nan 8.180 nan 0.000 0.563 106 P HA 0.149 nan 4.420 nan 0.000 0.266 106 P C 0.571 177.395 177.300 -0.794 0.000 1.381 106 P CA 0.026 62.200 63.100 -1.545 0.000 0.940 106 P CB 0.277 31.147 31.700 -1.384 0.000 1.435 107 G N 2.489 110.989 108.800 -0.499 0.000 2.653 107 G HA2 0.355 4.315 3.960 0.001 0.000 0.265 107 G HA3 0.355 4.315 3.960 0.001 0.000 0.265 107 G C -2.410 172.242 174.900 -0.414 0.000 1.237 107 G CA -0.996 43.882 45.100 -0.369 0.000 0.946 107 G HN 0.065 nan 8.290 nan 0.000 0.522 108 P HA 0.083 nan 4.420 nan 0.000 0.274 108 P C 1.222 178.122 177.300 -0.666 0.000 1.237 108 P CA -0.174 62.647 63.100 -0.465 0.000 0.793 108 P CB 1.497 33.132 31.700 -0.108 0.000 0.977 109 V N -1.794 117.380 119.914 -1.234 0.000 2.719 109 V HA 0.050 4.171 4.120 0.001 0.000 0.252 109 V C 0.703 176.311 176.094 -0.809 0.000 1.065 109 V CA 0.318 61.689 62.300 -1.548 0.000 1.086 109 V CB -1.186 29.016 31.823 -2.701 0.000 0.700 109 V HN 0.334 nan 8.190 nan 0.000 0.467 110 W N 1.718 122.765 121.300 -0.422 0.000 2.381 110 W HA 0.502 5.163 4.660 0.002 0.000 0.321 110 W C 1.420 177.948 176.519 0.014 0.000 1.407 110 W CA 0.943 58.188 57.345 -0.166 0.000 1.274 110 W CB -0.364 28.971 29.460 -0.208 0.000 1.310 110 W HN 0.549 nan 8.180 nan 0.000 0.551 111 G N 2.994 111.986 108.800 0.321 0.000 2.179 111 G HA2 -0.344 3.616 3.960 0.001 0.000 0.260 111 G HA3 -0.344 3.616 3.960 0.001 0.000 0.260 111 G C -0.425 174.631 174.900 0.260 0.000 0.977 111 G CA -0.266 44.987 45.100 0.255 0.000 0.641 111 G HN 0.443 nan 8.290 nan 0.000 0.533 112 F N 2.412 122.458 119.950 0.159 0.000 2.390 112 F HA 0.535 5.062 4.527 0.000 0.000 0.361 112 F C 1.177 177.122 175.800 0.242 0.000 1.124 112 F CA 0.784 58.894 58.000 0.182 0.000 1.149 112 F CB 0.488 39.607 39.000 0.199 0.000 1.160 112 F HN 1.124 nan 8.300 nan 0.000 0.501 113 G N 3.647 112.150 108.800 -0.495 0.000 2.575 113 G HA2 -0.189 3.772 3.960 0.001 0.000 0.267 113 G HA3 -0.189 3.772 3.960 0.001 0.000 0.267 113 G C -0.846 173.986 174.900 -0.113 0.000 1.264 113 G CA -0.036 44.794 45.100 -0.449 0.000 0.935 113 G HN 0.868 nan 8.290 nan 0.000 0.568 114 K N -0.297 120.048 120.400 -0.092 0.000 2.323 114 K HA 0.789 5.109 4.320 0.001 0.000 0.259 114 K C 0.600 177.205 176.600 0.010 0.000 0.947 114 K CA 0.560 56.835 56.287 -0.021 0.000 0.819 114 K CB 0.839 33.313 32.500 -0.044 0.000 1.109 114 K HN 2.149 nan 8.250 nan 0.000 0.429 115 A N 3.486 126.341 122.820 0.059 0.000 2.540 115 A HA 0.217 4.537 4.320 0.001 0.000 0.239 115 A C -0.118 177.462 177.584 -0.005 0.000 1.061 115 A CA 0.335 52.410 52.037 0.065 0.000 0.758 115 A CB -0.139 18.909 19.000 0.080 0.000 0.991 115 A HN 0.883 nan 8.150 nan 0.000 0.502 116 E N 3.482 123.652 120.200 -0.050 0.000 2.073 116 E HA 0.282 4.633 4.350 0.001 0.000 0.269 116 E C -2.509 174.037 176.600 -0.090 0.000 0.917 116 E CA -1.999 54.344 56.400 -0.096 0.000 0.757 116 E CB 1.190 30.787 29.700 -0.171 0.000 1.111 116 E HN 0.491 nan 8.360 nan 0.000 0.410 117 P HA -0.105 nan 4.420 nan 0.000 0.266 117 P C -0.689 176.643 177.300 0.054 0.000 1.195 117 P CA -0.008 63.124 63.100 0.054 0.000 0.768 117 P CB 0.461 32.206 31.700 0.075 0.000 0.838 118 W N 4.024 125.358 121.300 0.056 0.000 2.223 118 W HA 0.158 4.818 4.660 0.001 0.000 0.334 118 W C -1.569 175.022 176.519 0.119 0.000 1.334 118 W CA -0.958 56.446 57.345 0.098 0.000 1.246 118 W CB -1.093 28.480 29.460 0.190 0.000 1.184 118 W HN 0.374 nan 8.180 nan 0.000 0.563 119 P HA -0.062 nan 4.420 nan 0.000 0.270 119 P C 0.763 178.152 177.300 0.148 0.000 1.223 119 P CA 0.069 63.276 63.100 0.177 0.000 0.785 119 P CB 0.826 32.584 31.700 0.098 0.000 0.923 120 E N 1.434 121.632 120.200 -0.003 0.000 2.017 120 E HA -0.228 4.122 4.350 0.001 0.000 0.193 120 E C 1.692 178.033 176.600 -0.433 0.000 0.997 120 E CA 1.546 57.769 56.400 -0.294 0.000 0.804 120 E CB -0.409 29.215 29.700 -0.126 0.000 0.757 120 E HN 0.634 nan 8.360 nan 0.000 0.448 121 E N 0.908 121.012 120.200 -0.160 0.000 2.077 121 E HA -0.214 4.136 4.350 0.001 0.000 0.193 121 E C 2.091 178.664 176.600 -0.045 0.000 0.989 121 E CA 1.205 57.543 56.400 -0.102 0.000 0.800 121 E CB 0.019 29.701 29.700 -0.030 0.000 0.746 121 E HN 0.232 nan 8.360 nan 0.000 0.452 122 E N -0.678 119.558 120.200 0.059 0.000 2.070 122 E HA -0.285 4.065 4.350 0.001 0.000 0.197 122 E C 2.019 178.779 176.600 0.267 0.000 1.004 122 E CA 1.744 58.287 56.400 0.238 0.000 0.805 122 E CB -0.152 29.769 29.700 0.368 0.000 0.744 122 E HN 0.565 nan 8.360 nan 0.000 0.451 123 H N -0.701 118.469 119.070 0.167 0.000 2.428 123 H HA 0.081 4.638 4.556 0.001 0.000 0.296 123 H C 1.869 177.123 175.328 -0.124 0.000 1.062 123 H CA 1.127 57.045 56.048 -0.216 0.000 1.350 123 H CB -0.231 29.320 29.762 -0.352 0.000 1.403 123 H HN 0.014 nan 8.280 nan 0.000 0.533 124 R N 0.022 120.492 120.500 -0.050 0.000 2.075 124 R HA -0.057 4.283 4.340 0.001 0.000 0.232 124 R C 2.045 178.356 176.300 0.018 0.000 1.126 124 R CA 1.723 57.829 56.100 0.010 0.000 0.963 124 R CB -0.335 29.929 30.300 -0.061 0.000 0.858 124 R HN 0.399 nan 8.270 nan 0.000 0.435 125 T N 1.141 115.720 114.554 0.042 0.000 2.708 125 T HA -0.155 4.195 4.350 0.001 0.000 0.266 125 T C 1.397 176.162 174.700 0.108 0.000 1.037 125 T CA 1.272 63.417 62.100 0.075 0.000 1.146 125 T CB -0.329 68.602 68.868 0.105 0.000 0.865 125 T HN 0.137 nan 8.240 nan 0.000 0.435 126 F N 2.285 122.221 119.950 -0.024 0.000 2.134 126 F HA 0.040 4.567 4.527 0.001 0.000 0.299 126 F C 2.434 178.188 175.800 -0.077 0.000 1.097 126 F CA 0.700 58.672 58.000 -0.048 0.000 1.264 126 F CB -0.866 38.027 39.000 -0.178 0.000 1.001 126 F HN 0.139 nan 8.300 nan 0.000 0.479 127 A N 0.414 123.124 122.820 -0.183 0.000 1.908 127 A HA -0.099 4.222 4.320 0.001 0.000 0.218 127 A C 2.457 179.919 177.584 -0.204 0.000 1.181 127 A CA 2.017 53.910 52.037 -0.240 0.000 0.627 127 A CB -1.599 17.338 19.000 -0.106 0.000 0.818 127 A HN 0.483 nan 8.150 nan 0.000 0.445 128 A N -0.744 122.007 122.820 -0.115 0.000 1.933 128 A HA -0.172 4.149 4.320 0.001 0.000 0.218 128 A C 2.269 179.791 177.584 -0.103 0.000 1.175 128 A CA 1.637 53.624 52.037 -0.082 0.000 0.628 128 A CB -0.493 18.486 19.000 -0.035 0.000 0.814 128 A HN 0.521 nan 8.150 nan 0.000 0.444 129 R N -0.471 119.950 120.500 -0.132 0.000 2.075 129 R HA 0.001 4.342 4.340 0.001 0.000 0.232 129 R C 0.643 176.824 176.300 -0.199 0.000 1.126 129 R CA 0.584 56.611 56.100 -0.122 0.000 0.963 129 R CB -0.373 29.897 30.300 -0.051 0.000 0.858 129 R HN 0.541 nan 8.270 nan 0.000 0.435 133 N N 0.443 119.124 118.700 -0.033 0.000 2.227 133 N HA 0.186 4.927 4.740 0.001 0.000 0.196 133 N C 0.553 176.058 175.510 -0.008 0.000 1.142 133 N CA 0.137 53.178 53.050 -0.015 0.000 0.887 133 N CB 1.251 39.731 38.487 -0.011 0.000 1.022 133 N HN 0.071 nan 8.380 nan 0.000 0.500 134 L N 0.000 121.213 121.223 -0.016 0.000 2.949 134 L HA 0.000 4.340 4.340 0.001 0.000 0.249 134 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 134 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502