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 1ux1_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNRQELITEA LKARDMAYAP YSKFQVGAAL LTKDGKVYRG CNIENAAYSM DATA SEQUENCE CNHAEQTALF KAVSEGDTEF QMLAVAADTP GPVSPCGACR QVISELCTKD DATA SEQUENCE VIVVLTNLQG QIKEMTVEEL LPGAFSSEDL H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 2.710 121.413 118.700 0.005 0.000 2.408 2 N HA 0.457 5.197 4.740 -0.000 0.000 0.260 2 N C 0.712 176.225 175.510 0.005 0.000 1.242 2 N CA -0.139 52.914 53.050 0.005 0.000 0.959 2 N CB 0.558 39.047 38.487 0.003 0.000 1.201 2 N HN 0.746 nan 8.380 nan 0.000 0.511 3 R N -0.849 119.655 120.500 0.006 0.000 2.148 3 R HA -0.102 4.238 4.340 -0.000 0.000 0.227 3 R C 1.330 177.631 176.300 0.001 0.000 1.103 3 R CA 0.822 56.925 56.100 0.005 0.000 0.983 3 R CB -0.270 30.034 30.300 0.006 0.000 0.874 3 R HN 0.630 nan 8.270 nan 0.000 0.451 4 Q N 1.261 121.061 119.800 0.000 0.000 2.167 4 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 4 Q C 1.385 177.383 176.000 -0.005 0.000 0.970 4 Q CA 1.743 57.544 55.803 -0.003 0.000 0.855 4 Q CB 0.140 28.876 28.738 -0.002 0.000 0.911 4 Q HN 0.625 nan 8.270 nan 0.000 0.438 5 E N -0.074 120.124 120.200 -0.004 0.000 2.072 5 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 5 E C 1.988 178.583 176.600 -0.008 0.000 0.982 5 E CA 0.521 56.917 56.400 -0.006 0.000 0.803 5 E CB -0.037 29.660 29.700 -0.006 0.000 0.755 5 E HN 0.109 nan 8.360 nan 0.000 0.453 6 L N 1.338 122.558 121.223 -0.004 0.000 2.046 6 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 6 L C 2.049 178.914 176.870 -0.009 0.000 1.077 6 L CA 1.473 56.310 54.840 -0.005 0.000 0.747 6 L CB -0.245 41.815 42.059 0.001 0.000 0.896 6 L HN 0.141 nan 8.230 nan 0.000 0.432 7 I N -0.934 119.631 120.570 -0.009 0.000 2.208 7 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 7 I C 2.116 178.223 176.117 -0.016 0.000 1.097 7 I CA 1.833 63.126 61.300 -0.012 0.000 1.363 7 I CB -0.684 37.310 38.000 -0.010 0.000 1.051 7 I HN 0.376 nan 8.210 nan 0.000 0.413 8 T N -0.777 113.768 114.554 -0.014 0.000 2.867 8 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 8 T C 1.716 176.405 174.700 -0.019 0.000 1.057 8 T CA 0.849 62.939 62.100 -0.017 0.000 1.136 8 T CB -0.214 68.646 68.868 -0.014 0.000 0.874 8 T HN 0.290 nan 8.240 nan 0.000 0.466 9 E N 1.667 121.857 120.200 -0.017 0.000 2.047 9 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 9 E C 2.684 179.273 176.600 -0.020 0.000 0.987 9 E CA 1.262 57.651 56.400 -0.018 0.000 0.799 9 E CB -0.609 29.081 29.700 -0.017 0.000 0.752 9 E HN 0.581 nan 8.360 nan 0.000 0.449 10 A N 1.213 124.020 122.820 -0.021 0.000 1.933 10 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 10 A C 2.386 179.950 177.584 -0.034 0.000 1.175 10 A CA 1.069 53.090 52.037 -0.026 0.000 0.628 10 A CB -0.680 18.304 19.000 -0.027 0.000 0.814 10 A HN 0.170 nan 8.150 nan 0.000 0.444 11 L N -1.028 120.175 121.223 -0.033 0.000 2.093 11 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 11 L C 2.594 179.442 176.870 -0.037 0.000 1.085 11 L CA 1.599 56.416 54.840 -0.039 0.000 0.755 11 L CB -0.375 41.663 42.059 -0.034 0.000 0.904 11 L HN 0.348 nan 8.230 nan 0.000 0.435 12 K N 0.021 120.404 120.400 -0.028 0.000 2.025 12 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 12 K C 2.276 178.862 176.600 -0.023 0.000 1.049 12 K CA 1.245 57.518 56.287 -0.024 0.000 0.933 12 K CB -0.273 32.215 32.500 -0.020 0.000 0.714 12 K HN 0.242 nan 8.250 nan 0.000 0.438 13 A N 1.714 124.521 122.820 -0.021 0.000 1.948 13 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 13 A C 2.076 179.645 177.584 -0.024 0.000 1.177 13 A CA 1.769 53.796 52.037 -0.016 0.000 0.636 13 A CB -0.585 18.407 19.000 -0.013 0.000 0.815 13 A HN 0.279 nan 8.150 nan 0.000 0.449 14 R N -0.304 120.171 120.500 -0.042 0.000 2.127 14 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 14 R C 0.900 177.166 176.300 -0.057 0.000 1.134 14 R CA 1.772 57.833 56.100 -0.065 0.000 0.975 14 R CB -0.335 29.911 30.300 -0.091 0.000 0.865 14 R HN 0.458 nan 8.270 nan 0.000 0.447 15 D N -0.088 120.287 120.400 -0.041 0.000 2.312 15 D HA -0.111 4.529 4.640 -0.000 0.000 0.211 15 D C 1.389 177.681 176.300 -0.014 0.000 0.964 15 D CA 0.747 54.728 54.000 -0.032 0.000 0.877 15 D CB 0.132 40.916 40.800 -0.026 0.000 0.924 15 D HN 0.291 nan 8.370 nan 0.000 0.515 16 M N 0.425 120.022 119.600 -0.005 0.000 2.556 16 M HA 0.160 4.640 4.480 -0.000 0.000 0.245 16 M C 0.833 177.157 176.300 0.040 0.000 1.128 16 M CA -0.147 55.163 55.300 0.016 0.000 1.069 16 M CB -0.693 31.917 32.600 0.016 0.000 1.469 16 M HN -0.200 nan 8.290 nan 0.000 0.494 17 A N 0.682 123.514 122.820 0.019 0.000 2.587 17 A HA 0.003 4.323 4.320 -0.000 0.000 0.233 17 A C -0.518 177.121 177.584 0.093 0.000 1.049 17 A CA 0.340 52.397 52.037 0.034 0.000 0.754 17 A CB -0.362 18.618 19.000 -0.033 0.000 0.977 17 A HN 0.464 nan 8.150 nan 0.000 0.509 18 Y N 2.161 122.452 120.300 -0.015 0.000 2.919 18 Y HA 0.499 5.049 4.550 -0.000 0.000 0.341 18 Y C 0.358 176.256 175.900 -0.003 0.000 1.045 18 Y CA -0.540 57.554 58.100 -0.010 0.000 1.218 18 Y CB 0.373 38.841 38.460 0.014 0.000 1.137 18 Y HN 0.717 nan 8.280 nan 0.000 0.577 19 A N 7.022 129.676 122.820 -0.277 0.000 3.214 19 A HA 0.395 4.715 4.320 -0.000 0.000 0.304 19 A C -2.065 175.320 177.584 -0.331 0.000 0.969 19 A CA -1.063 50.823 52.037 -0.251 0.000 0.986 19 A CB -0.029 18.907 19.000 -0.106 0.000 1.073 19 A HN 0.521 nan 8.150 nan 0.000 0.487 20 P HA -0.133 nan 4.420 nan 0.000 0.230 20 P C 0.470 177.407 177.300 -0.605 0.000 1.158 20 P CA 1.235 63.958 63.100 -0.628 0.000 0.769 20 P CB -0.000 31.186 31.700 -0.856 0.000 0.807 21 Y N 0.625 120.808 120.300 -0.195 0.000 2.343 21 Y HA 0.001 4.551 4.550 0.000 0.000 0.294 21 Y C 2.934 178.783 175.900 -0.085 0.000 1.122 21 Y CA 1.268 59.300 58.100 -0.115 0.000 1.173 21 Y CB -0.738 37.613 38.460 -0.181 0.000 1.077 21 Y HN 0.037 nan 8.280 nan 0.000 0.542 22 S N -0.761 114.950 115.700 0.019 0.000 2.470 22 S HA 0.078 4.548 4.470 -0.000 0.000 0.222 22 S C 0.917 175.545 174.600 0.047 0.000 1.024 22 S CA 0.422 58.639 58.200 0.027 0.000 0.931 22 S CB -0.005 63.201 63.200 0.010 0.000 0.791 22 S HN 0.215 nan 8.310 nan 0.000 0.513 23 K N -0.479 119.922 120.400 0.002 0.000 3.341 23 K HA -0.137 4.183 4.320 -0.000 0.000 0.305 23 K C -0.682 175.958 176.600 0.068 0.000 1.270 23 K CA 0.958 57.244 56.287 -0.002 0.000 0.897 23 K CB -2.484 30.018 32.500 0.003 0.000 1.264 23 K HN 0.594 nan 8.250 nan 0.000 0.468 24 F N 2.149 122.051 119.950 -0.081 0.000 2.332 24 F HA 0.312 4.839 4.527 -0.000 0.000 0.368 24 F C 0.054 175.805 175.800 -0.081 0.000 1.110 24 F CA -0.506 57.450 58.000 -0.073 0.000 1.087 24 F CB 0.722 39.677 39.000 -0.074 0.000 1.235 24 F HN -0.039 nan 8.300 nan 0.000 0.470 25 Q N 4.800 124.329 119.800 -0.451 0.000 2.243 25 Q HA 0.650 4.990 4.340 -0.000 0.000 0.252 25 Q C -1.150 174.552 176.000 -0.497 0.000 0.909 25 Q CA -0.908 54.682 55.803 -0.355 0.000 0.922 25 Q CB 2.589 31.192 28.738 -0.225 0.000 1.215 25 Q HN 0.455 nan 8.270 nan 0.000 0.427 26 V N 0.850 120.592 119.914 -0.287 0.000 2.789 26 V HA 0.818 4.938 4.120 -0.000 0.000 0.311 26 V C 0.023 176.047 176.094 -0.117 0.000 1.073 26 V CA -0.814 61.353 62.300 -0.221 0.000 0.921 26 V CB 2.094 33.844 31.823 -0.122 0.000 1.009 26 V HN 0.891 nan 8.190 nan 0.000 0.426 27 G N 1.511 110.253 108.800 -0.096 0.000 2.563 27 G HA2 0.899 4.859 3.960 -0.000 0.000 0.302 27 G HA3 0.899 4.859 3.960 -0.000 0.000 0.302 27 G C -1.169 173.705 174.900 -0.045 0.000 1.301 27 G CA -0.285 44.779 45.100 -0.060 0.000 0.965 27 G HN 1.240 nan 8.290 nan 0.000 0.480 28 A N -0.581 122.218 122.820 -0.034 0.000 2.549 28 A HA 0.959 5.279 4.320 -0.000 0.000 0.297 28 A C -0.679 176.890 177.584 -0.026 0.000 1.061 28 A CA -0.119 51.897 52.037 -0.035 0.000 0.690 28 A CB 1.747 20.719 19.000 -0.047 0.000 1.287 28 A HN 2.250 nan 8.150 nan 0.000 0.402 29 A N 0.974 123.778 122.820 -0.025 0.000 2.375 29 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 29 A C -1.382 176.192 177.584 -0.015 0.000 1.066 29 A CA -0.363 51.667 52.037 -0.011 0.000 0.722 29 A CB 0.975 19.969 19.000 -0.009 0.000 1.206 29 A HN 1.703 nan 8.150 nan 0.000 0.435 30 L N 2.842 124.065 121.223 0.000 0.000 2.307 30 L HA 0.760 5.100 4.340 -0.000 0.000 0.284 30 L C -1.102 175.815 176.870 0.078 0.000 1.023 30 L CA -0.687 54.138 54.840 -0.025 0.000 0.810 30 L CB 1.474 43.438 42.059 -0.159 0.000 1.231 30 L HN 0.650 nan 8.230 nan 0.000 0.423 31 L N 5.089 126.366 121.223 0.090 0.000 2.287 31 L HA 0.590 4.930 4.340 -0.000 0.000 0.287 31 L C 0.320 177.336 176.870 0.243 0.000 1.022 31 L CA 0.074 54.995 54.840 0.135 0.000 0.814 31 L CB 1.418 43.526 42.059 0.081 0.000 1.217 31 L HN 0.872 nan 8.230 nan 0.000 0.420 32 T N 0.965 115.691 114.554 0.286 0.000 2.788 32 T HA 0.259 4.609 4.350 -0.000 0.000 0.287 32 T C 1.125 175.918 174.700 0.154 0.000 1.007 32 T CA -0.544 61.743 62.100 0.311 0.000 1.005 32 T CB 0.688 69.733 68.868 0.296 0.000 1.012 32 T HN 0.540 nan 8.240 nan 0.000 0.530 33 K N 0.493 120.945 120.400 0.086 0.000 2.147 33 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 33 K C 1.252 177.876 176.600 0.039 0.000 1.049 33 K CA 1.135 57.448 56.287 0.043 0.000 0.936 33 K CB -0.404 32.095 32.500 -0.002 0.000 0.722 33 K HN 0.628 nan 8.250 nan 0.000 0.446 34 D N -0.242 120.186 120.400 0.045 0.000 2.336 34 D HA 0.049 4.689 4.640 -0.000 0.000 0.229 34 D C 0.980 177.301 176.300 0.035 0.000 1.061 34 D CA 0.645 54.666 54.000 0.035 0.000 0.875 34 D CB 0.352 41.173 40.800 0.035 0.000 0.904 34 D HN 0.380 nan 8.370 nan 0.000 0.525 35 G N 1.473 110.300 108.800 0.046 0.000 2.176 35 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 35 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 35 G C 0.460 175.368 174.900 0.015 0.000 0.979 35 G CA 0.168 45.286 45.100 0.030 0.000 0.641 35 G HN 0.390 nan 8.290 nan 0.000 0.530 36 K N 0.323 120.737 120.400 0.024 0.000 2.185 36 K HA 0.592 4.912 4.320 -0.000 0.000 0.271 36 K C -0.008 176.549 176.600 -0.071 0.000 1.013 36 K CA -0.478 55.777 56.287 -0.054 0.000 0.943 36 K CB 1.014 33.472 32.500 -0.069 0.000 0.998 36 K HN 0.037 nan 8.250 nan 0.000 0.468 37 V N 4.407 124.205 119.914 -0.193 0.000 2.555 37 V HA 0.333 4.453 4.120 -0.000 0.000 0.302 37 V C -1.277 174.628 176.094 -0.315 0.000 1.038 37 V CA -0.743 61.473 62.300 -0.141 0.000 0.887 37 V CB 1.186 32.963 31.823 -0.076 0.000 0.991 37 V HN 0.662 nan 8.190 nan 0.000 0.434 38 Y N 3.395 123.696 120.300 0.002 0.000 2.350 38 Y HA 0.606 5.156 4.550 0.000 0.000 0.338 38 Y C 0.553 176.435 175.900 -0.030 0.000 0.961 38 Y CA -0.683 57.412 58.100 -0.008 0.000 1.100 38 Y CB 1.722 40.175 38.460 -0.011 0.000 1.179 38 Y HN 0.477 nan 8.280 nan 0.000 0.454 39 R N 1.591 122.155 120.500 0.106 0.000 2.486 39 R HA 0.777 5.117 4.340 -0.000 0.000 0.286 39 R C -0.140 176.190 176.300 0.050 0.000 0.999 39 R CA -0.827 55.303 56.100 0.049 0.000 0.993 39 R CB 1.404 31.717 30.300 0.022 0.000 1.084 39 R HN 0.870 nan 8.270 nan 0.000 0.487 40 G N 0.286 109.096 108.800 0.016 0.000 2.696 40 G HA2 0.583 4.543 3.960 -0.000 0.000 0.295 40 G HA3 0.583 4.543 3.960 -0.000 0.000 0.295 40 G C -1.032 173.868 174.900 0.001 0.000 1.398 40 G CA -0.545 44.559 45.100 0.008 0.000 0.920 40 G HN 0.850 nan 8.290 nan 0.000 0.492 41 C N 0.163 119.472 119.300 0.014 0.000 3.323 41 C HA 0.834 5.294 4.460 -0.000 0.000 0.324 41 C C -0.619 174.391 174.990 0.033 0.000 1.428 41 C CA -1.386 57.637 59.018 0.010 0.000 1.368 41 C CB 1.484 29.232 27.740 0.013 0.000 1.731 41 C HN 0.925 nan 8.230 nan 0.000 0.455 42 N N 0.625 119.337 118.700 0.021 0.000 2.498 42 N HA 0.588 5.328 4.740 -0.000 0.000 0.287 42 N C -1.196 174.371 175.510 0.095 0.000 1.097 42 N CA -0.367 52.711 53.050 0.045 0.000 0.973 42 N CB 1.011 39.483 38.487 -0.026 0.000 1.153 42 N HN 0.862 nan 8.380 nan 0.000 0.472 43 I N 0.823 121.481 120.570 0.147 0.000 2.448 43 I HA 0.197 4.367 4.170 -0.000 0.000 0.281 43 I C 0.167 176.434 176.117 0.251 0.000 1.027 43 I CA -0.572 60.879 61.300 0.251 0.000 1.111 43 I CB 1.383 39.511 38.000 0.214 0.000 1.236 43 I HN 0.412 nan 8.210 nan 0.000 0.452 44 E N 4.900 125.250 120.200 0.249 0.000 2.322 44 E HA 0.375 4.725 4.350 -0.000 0.000 0.257 44 E C -0.497 176.282 176.600 0.297 0.000 1.155 44 E CA -0.729 55.771 56.400 0.167 0.000 0.936 44 E CB 1.304 31.060 29.700 0.093 0.000 1.130 44 E HN 0.460 nan 8.360 nan 0.000 0.465 45 N N -0.849 117.902 118.700 0.085 0.000 2.331 45 N HA 0.166 4.906 4.740 -0.000 0.000 0.280 45 N C -0.270 175.018 175.510 -0.370 0.000 1.155 45 N CA -0.071 53.015 53.050 0.059 0.000 0.822 45 N CB 1.835 40.366 38.487 0.074 0.000 1.619 45 N HN 0.448 nan 8.380 nan 0.000 0.476 46 A N 2.030 124.671 122.820 -0.297 0.000 2.024 46 A HA 0.053 4.373 4.320 -0.000 0.000 0.220 46 A C 0.967 178.475 177.584 -0.126 0.000 1.164 46 A CA 1.760 53.554 52.037 -0.404 0.000 0.643 46 A CB -0.415 18.582 19.000 -0.005 0.000 0.806 46 A HN 0.671 nan 8.150 nan 0.000 0.451 47 A N -1.030 121.774 122.820 -0.026 0.000 2.582 47 A HA 0.565 4.885 4.320 -0.000 0.000 0.336 47 A C 0.488 178.147 177.584 0.125 0.000 1.445 47 A CA -0.658 51.403 52.037 0.040 0.000 0.997 47 A CB -0.513 18.500 19.000 0.021 0.000 1.148 47 A HN 0.479 nan 8.150 nan 0.000 0.514 48 Y N 1.726 121.942 120.300 -0.140 0.000 2.215 48 Y HA -0.386 4.164 4.550 -0.000 0.000 0.282 48 Y C 2.801 178.686 175.900 -0.025 0.000 1.207 48 Y CA 1.541 59.585 58.100 -0.093 0.000 1.196 48 Y CB -0.088 38.327 38.460 -0.075 0.000 0.969 48 Y HN 0.800 nan 8.280 nan 0.000 0.528 49 S N -0.861 114.923 115.700 0.140 0.000 2.474 49 S HA -0.177 4.293 4.470 -0.000 0.000 0.235 49 S C 1.578 176.218 174.600 0.068 0.000 0.997 49 S CA 1.066 59.318 58.200 0.086 0.000 0.949 49 S CB -0.262 62.970 63.200 0.054 0.000 0.766 49 S HN 0.287 nan 8.310 nan 0.000 0.517 50 M N 1.646 121.285 119.600 0.066 0.000 2.349 50 M HA 0.248 4.728 4.480 -0.000 0.000 0.266 50 M C 0.859 177.209 176.300 0.083 0.000 1.076 50 M CA -1.113 54.224 55.300 0.063 0.000 1.126 50 M CB -1.265 31.370 32.600 0.058 0.000 1.392 50 M HN 0.291 nan 8.290 nan 0.000 0.440 51 C N 2.277 121.627 119.300 0.084 0.000 2.348 51 C HA -0.067 4.393 4.460 -0.000 0.000 0.391 51 C C 0.918 176.025 174.990 0.196 0.000 1.463 51 C CA -0.471 58.620 59.018 0.122 0.000 1.550 51 C CB -1.868 25.921 27.740 0.081 0.000 2.539 51 C HN 0.427 nan 8.230 nan 0.000 0.588 52 N N 1.036 119.871 118.700 0.225 0.000 2.321 52 N HA 0.377 5.117 4.740 -0.000 0.000 0.299 52 N C -0.578 175.134 175.510 0.336 0.000 1.048 52 N CA -0.428 52.771 53.050 0.248 0.000 0.836 52 N CB 0.812 39.418 38.487 0.199 0.000 1.269 52 N HN 0.754 nan 8.380 nan 0.000 0.486 53 H N 0.940 120.032 119.070 0.036 0.000 2.482 53 H HA 0.339 4.895 4.556 0.000 0.000 0.344 53 H C 0.749 176.060 175.328 -0.029 0.000 1.151 53 H CA -0.608 55.445 56.048 0.008 0.000 1.300 53 H CB 1.662 31.423 29.762 -0.002 0.000 1.494 53 H HN 0.726 nan 8.280 nan 0.000 0.542 54 A N 2.680 125.549 122.820 0.083 0.000 1.892 54 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 54 A C 2.010 179.572 177.584 -0.037 0.000 1.188 54 A CA 2.092 54.136 52.037 0.011 0.000 0.631 54 A CB -0.498 18.495 19.000 -0.012 0.000 0.822 54 A HN 0.818 nan 8.150 nan 0.000 0.447 55 E N -0.160 120.018 120.200 -0.036 0.000 2.077 55 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 55 E C 2.251 178.706 176.600 -0.241 0.000 0.989 55 E CA 1.657 57.992 56.400 -0.109 0.000 0.800 55 E CB -0.262 29.393 29.700 -0.075 0.000 0.746 55 E HN 0.775 nan 8.360 nan 0.000 0.452 56 Q N -0.179 119.444 119.800 -0.295 0.000 2.119 56 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 56 Q C 2.160 177.712 176.000 -0.745 0.000 0.972 56 Q CA 1.600 56.979 55.803 -0.707 0.000 0.847 56 Q CB -0.064 28.318 28.738 -0.593 0.000 0.903 56 Q HN 0.274 nan 8.270 nan 0.000 0.433 57 T N 1.110 115.508 114.554 -0.259 0.000 2.684 57 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 57 T C 1.941 176.591 174.700 -0.083 0.000 1.036 57 T CA 1.352 63.415 62.100 -0.062 0.000 1.148 57 T CB -0.324 68.559 68.868 0.025 0.000 0.863 57 T HN 0.398 nan 8.240 nan 0.000 0.436 58 A N 1.050 123.796 122.820 -0.125 0.000 1.902 58 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 58 A C 2.336 179.794 177.584 -0.210 0.000 1.181 58 A CA 1.228 53.205 52.037 -0.101 0.000 0.623 58 A CB -0.873 18.070 19.000 -0.096 0.000 0.818 58 A HN 0.461 nan 8.150 nan 0.000 0.443 59 L N -1.707 119.314 121.223 -0.337 0.000 2.046 59 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 59 L C 2.558 179.348 176.870 -0.134 0.000 1.077 59 L CA 1.397 56.007 54.840 -0.383 0.000 0.747 59 L CB -0.519 41.279 42.059 -0.436 0.000 0.896 59 L HN 0.486 nan 8.230 nan 0.000 0.432 60 F N -0.033 119.855 119.950 -0.103 0.000 2.186 60 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 60 F C 2.723 178.467 175.800 -0.094 0.000 1.090 60 F CA 0.799 58.758 58.000 -0.068 0.000 1.307 60 F CB -0.164 38.814 39.000 -0.036 0.000 1.019 60 F HN 0.032 nan 8.300 nan 0.000 0.489 61 K N 1.027 121.471 120.400 0.072 0.000 2.009 61 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 61 K C 2.253 178.693 176.600 -0.267 0.000 1.049 61 K CA 1.315 57.591 56.287 -0.019 0.000 0.929 61 K CB -0.325 32.203 32.500 0.046 0.000 0.714 61 K HN 0.167 nan 8.250 nan 0.000 0.440 62 A N 0.677 123.154 122.820 -0.572 0.000 1.851 62 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 62 A C 2.282 179.708 177.584 -0.264 0.000 1.195 62 A CA 1.971 53.449 52.037 -0.932 0.000 0.622 62 A CB -0.925 17.698 19.000 -0.629 0.000 0.831 62 A HN 0.191 nan 8.150 nan 0.000 0.444 63 V N 1.154 121.057 119.914 -0.017 0.000 2.392 63 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 63 V C 2.870 178.979 176.094 0.026 0.000 1.059 63 V CA 2.383 64.729 62.300 0.077 0.000 1.051 63 V CB -0.953 30.963 31.823 0.155 0.000 0.658 63 V HN 0.827 nan 8.190 nan 0.000 0.455 64 S N -0.752 114.954 115.700 0.010 0.000 2.515 64 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 64 S C 1.495 176.102 174.600 0.012 0.000 0.987 64 S CA 0.807 59.012 58.200 0.008 0.000 0.936 64 S CB -0.181 63.026 63.200 0.012 0.000 0.766 64 S HN 0.624 nan 8.310 nan 0.000 0.528 65 E N 0.532 120.731 120.200 -0.001 0.000 2.481 65 E HA 0.257 4.607 4.350 -0.000 0.000 0.198 65 E C 1.331 177.963 176.600 0.054 0.000 1.027 65 E CA 0.540 56.968 56.400 0.047 0.000 0.900 65 E CB 0.440 30.204 29.700 0.108 0.000 0.993 65 E HN 0.672 nan 8.360 nan 0.000 0.482 66 G N 1.693 110.510 108.800 0.029 0.000 2.176 66 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.232 66 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.232 66 G C -0.220 174.693 174.900 0.022 0.000 0.986 66 G CA -0.092 45.024 45.100 0.027 0.000 0.643 66 G HN 0.139 nan 8.290 nan 0.000 0.522 67 D N 0.898 121.320 120.400 0.037 0.000 2.313 67 D HA 0.552 5.191 4.640 -0.000 0.000 0.239 67 D C 1.391 177.660 176.300 -0.052 0.000 1.142 67 D CA 0.706 54.727 54.000 0.035 0.000 0.847 67 D CB 1.347 42.264 40.800 0.195 0.000 1.082 67 D HN 0.338 nan 8.370 nan 0.000 0.480 68 T N -1.384 112.997 114.554 -0.288 0.000 3.058 68 T HA 0.109 4.459 4.350 -0.000 0.000 0.278 68 T C 0.226 174.335 174.700 -0.986 0.000 0.974 68 T CA -0.434 61.368 62.100 -0.496 0.000 0.893 68 T CB 0.529 69.283 68.868 -0.190 0.000 1.138 68 T HN 0.081 nan 8.240 nan 0.000 0.529 69 E N 1.556 121.201 120.200 -0.924 0.000 2.133 69 E HA 0.585 4.935 4.350 -0.000 0.000 0.274 69 E C -1.197 174.951 176.600 -0.753 0.000 0.930 69 E CA -0.542 55.447 56.400 -0.684 0.000 0.770 69 E CB 1.352 30.882 29.700 -0.283 0.000 1.104 69 E HN 0.471 nan 8.360 nan 0.000 0.403 70 F N 0.346 120.312 119.950 0.027 0.000 2.611 70 F HA 0.284 4.811 4.527 0.000 0.000 0.324 70 F C 1.531 177.347 175.800 0.026 0.000 1.061 70 F CA -0.738 57.282 58.000 0.033 0.000 0.954 70 F CB 1.490 40.507 39.000 0.028 0.000 1.301 70 F HN 0.261 nan 8.300 nan 0.000 0.482 71 Q N 0.442 120.382 119.800 0.233 0.000 2.360 71 Q HA 0.389 4.729 4.340 -0.000 0.000 0.261 71 Q C -0.250 175.811 176.000 0.103 0.000 0.802 71 Q CA -0.070 55.810 55.803 0.128 0.000 0.983 71 Q CB 2.124 30.915 28.738 0.087 0.000 1.211 71 Q HN 0.706 nan 8.270 nan 0.000 0.523 72 M N 1.327 120.989 119.600 0.104 0.000 2.413 72 M HA 0.512 4.992 4.480 -0.000 0.000 0.287 72 M C -2.454 173.863 176.300 0.029 0.000 1.186 72 M CA -1.137 54.197 55.300 0.057 0.000 0.927 72 M CB 2.946 35.571 32.600 0.043 0.000 1.715 72 M HN 0.201 nan 8.290 nan 0.000 0.478 73 L N 3.854 125.078 121.223 0.003 0.000 2.409 73 L HA 0.954 5.294 4.340 -0.000 0.000 0.272 73 L C -1.563 175.295 176.870 -0.019 0.000 0.980 73 L CA -0.014 54.808 54.840 -0.030 0.000 0.826 73 L CB 1.873 43.894 42.059 -0.064 0.000 1.268 73 L HN 0.774 nan 8.230 nan 0.000 0.407 74 A N 4.557 127.364 122.820 -0.021 0.000 2.337 74 A HA 0.908 5.228 4.320 -0.000 0.000 0.329 74 A C -1.339 176.231 177.584 -0.023 0.000 1.146 74 A CA -0.532 51.495 52.037 -0.016 0.000 0.800 74 A CB 1.617 20.610 19.000 -0.012 0.000 1.220 74 A HN 0.618 nan 8.150 nan 0.000 0.472 75 V N 0.285 120.189 119.914 -0.018 0.000 2.760 75 V HA 0.841 4.961 4.120 -0.000 0.000 0.309 75 V C 0.001 176.084 176.094 -0.019 0.000 1.077 75 V CA -0.203 62.085 62.300 -0.019 0.000 0.910 75 V CB 1.532 33.350 31.823 -0.009 0.000 1.008 75 V HN 1.542 nan 8.190 nan 0.000 0.424 76 A N 2.786 125.585 122.820 -0.035 0.000 2.486 76 A HA 1.058 5.378 4.320 -0.000 0.000 0.300 76 A C -0.594 176.934 177.584 -0.092 0.000 1.048 76 A CA -0.006 52.003 52.037 -0.047 0.000 0.696 76 A CB 2.020 20.992 19.000 -0.047 0.000 1.278 76 A HN 1.949 nan 8.150 nan 0.000 0.405 77 A N 0.694 123.455 122.820 -0.098 0.000 2.602 77 A HA 0.703 5.023 4.320 -0.000 0.000 0.290 77 A C -1.352 176.146 177.584 -0.144 0.000 1.114 77 A CA -0.394 51.511 52.037 -0.220 0.000 0.683 77 A CB 1.273 20.141 19.000 -0.220 0.000 1.281 77 A HN 0.774 nan 8.150 nan 0.000 0.416 78 D N 1.622 121.893 120.400 -0.215 0.000 2.619 78 D HA 0.414 5.054 4.640 -0.000 0.000 0.224 78 D C 0.339 176.682 176.300 0.071 0.000 1.133 78 D CA 0.654 54.614 54.000 -0.068 0.000 1.017 78 D CB -0.213 40.535 40.800 -0.086 0.000 1.077 78 D HN 0.645 nan 8.370 nan 0.000 0.503 79 T N -0.674 113.934 114.554 0.090 0.000 2.942 79 T HA 0.472 4.822 4.350 -0.000 0.000 0.289 79 T C -1.688 173.050 174.700 0.064 0.000 1.044 79 T CA -1.823 60.352 62.100 0.126 0.000 1.023 79 T CB 1.630 70.593 68.868 0.158 0.000 1.123 79 T HN -0.202 nan 8.240 nan 0.000 0.512 80 P HA 0.047 nan 4.420 nan 0.000 0.214 80 P C 0.879 178.194 177.300 0.026 0.000 1.169 80 P CA 1.441 64.560 63.100 0.032 0.000 0.908 80 P CB -0.318 31.397 31.700 0.026 0.000 0.791 81 G N -2.151 106.666 108.800 0.028 0.000 3.075 81 G HA2 0.501 4.461 3.960 -0.000 0.000 0.253 81 G HA3 0.501 4.461 3.960 -0.000 0.000 0.253 81 G C -2.891 172.026 174.900 0.027 0.000 1.353 81 G CA -1.624 43.489 45.100 0.022 0.000 1.051 81 G HN -0.135 nan 8.290 nan 0.000 0.553 82 P HA 0.105 nan 4.420 nan 0.000 0.265 82 P C 0.229 177.550 177.300 0.035 0.000 1.187 82 P CA -0.193 62.920 63.100 0.022 0.000 0.766 82 P CB 0.836 32.546 31.700 0.016 0.000 0.820 83 V N 3.446 123.385 119.914 0.042 0.000 2.740 83 V HA 0.101 4.221 4.120 -0.000 0.000 0.303 83 V C 0.317 176.444 176.094 0.055 0.000 1.054 83 V CA 0.504 62.846 62.300 0.070 0.000 1.106 83 V CB 0.884 32.757 31.823 0.083 0.000 0.957 83 V HN 0.545 nan 8.190 nan 0.000 0.486 84 S N 7.288 123.024 115.700 0.060 0.000 2.429 84 S HA 0.597 5.067 4.470 -0.000 0.000 0.302 84 S C -2.407 172.223 174.600 0.051 0.000 1.115 84 S CA -1.307 56.919 58.200 0.043 0.000 1.095 84 S CB 1.114 64.332 63.200 0.030 0.000 0.987 84 S HN 0.786 nan 8.310 nan 0.000 0.474 85 P HA 0.154 nan 4.420 nan 0.000 0.268 85 P C 0.003 177.338 177.300 0.058 0.000 1.204 85 P CA -0.499 62.634 63.100 0.054 0.000 0.768 85 P CB 0.052 31.771 31.700 0.032 0.000 0.842 86 C N 1.062 120.415 119.300 0.089 0.000 2.639 86 C HA 0.478 4.938 4.460 -0.000 0.000 0.360 86 C C 2.233 177.251 174.990 0.046 0.000 1.351 86 C CA 0.386 59.452 59.018 0.079 0.000 2.408 86 C CB -0.280 27.546 27.740 0.143 0.000 2.517 86 C HN 0.758 nan 8.230 nan 0.000 0.696 87 G N 0.582 109.400 108.800 0.030 0.000 2.442 87 G HA2 0.014 3.974 3.960 -0.000 0.000 0.219 87 G HA3 0.014 3.974 3.960 -0.000 0.000 0.219 87 G C 1.689 176.590 174.900 0.002 0.000 1.141 87 G CA 1.223 46.331 45.100 0.015 0.000 0.763 87 G HN 1.387 nan 8.290 nan 0.000 0.554 88 A N -0.129 122.681 122.820 -0.017 0.000 1.902 88 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 88 A C 2.569 180.122 177.584 -0.052 0.000 1.181 88 A CA 1.776 53.784 52.037 -0.049 0.000 0.623 88 A CB -0.982 17.952 19.000 -0.110 0.000 0.818 88 A HN 0.417 nan 8.150 nan 0.000 0.443 89 C N -0.980 118.291 119.300 -0.048 0.000 2.440 89 C HA -0.032 4.428 4.460 -0.000 0.000 0.278 89 C C 2.860 177.834 174.990 -0.026 0.000 1.295 89 C CA 0.930 59.919 59.018 -0.047 0.000 1.738 89 C CB -1.272 26.469 27.740 0.001 0.000 1.987 89 C HN 0.596 nan 8.230 nan 0.000 0.492 90 R N 0.285 120.784 120.500 -0.002 0.000 2.120 90 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 90 R C 2.190 178.501 176.300 0.017 0.000 1.123 90 R CA 1.333 57.438 56.100 0.008 0.000 0.975 90 R CB -0.362 29.949 30.300 0.018 0.000 0.866 90 R HN 0.477 nan 8.270 nan 0.000 0.446 91 Q N 0.849 120.661 119.800 0.020 0.000 2.046 91 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 91 Q C 1.979 178.008 176.000 0.048 0.000 0.975 91 Q CA 1.500 57.329 55.803 0.044 0.000 0.836 91 Q CB -0.076 28.688 28.738 0.043 0.000 0.896 91 Q HN 0.109 nan 8.270 nan 0.000 0.428 92 V N 0.431 120.359 119.914 0.023 0.000 2.427 92 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 92 V C 2.189 178.289 176.094 0.010 0.000 1.051 92 V CA 1.608 63.924 62.300 0.028 0.000 1.048 92 V CB -0.494 31.313 31.823 -0.027 0.000 0.666 92 V HN 0.385 nan 8.190 nan 0.000 0.456 93 I N 0.978 121.539 120.570 -0.014 0.000 2.315 93 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 93 I C 2.610 178.747 176.117 0.033 0.000 1.117 93 I CA 1.776 63.070 61.300 -0.010 0.000 1.404 93 I CB -0.416 37.572 38.000 -0.020 0.000 1.071 93 I HN 0.483 nan 8.210 nan 0.000 0.419 94 S N 0.020 115.744 115.700 0.040 0.000 2.453 94 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 94 S C 1.791 176.428 174.600 0.061 0.000 1.005 94 S CA 1.248 59.478 58.200 0.051 0.000 0.949 94 S CB -0.183 63.048 63.200 0.052 0.000 0.774 94 S HN 0.549 nan 8.310 nan 0.000 0.510 95 E N 1.193 121.436 120.200 0.071 0.000 2.102 95 E HA 0.161 4.511 4.350 -0.000 0.000 0.190 95 E C 1.773 178.430 176.600 0.094 0.000 0.971 95 E CA 0.633 57.080 56.400 0.080 0.000 0.821 95 E CB -0.232 29.525 29.700 0.094 0.000 0.777 95 E HN 0.582 nan 8.360 nan 0.000 0.460 96 L N 0.099 121.392 121.223 0.117 0.000 2.477 96 L HA 0.266 4.606 4.340 -0.000 0.000 0.220 96 L C 0.191 177.216 176.870 0.259 0.000 1.106 96 L CA -0.395 54.555 54.840 0.184 0.000 0.851 96 L CB 0.557 42.738 42.059 0.204 0.000 0.994 96 L HN 0.171 nan 8.230 nan 0.000 0.462 97 C N 0.069 119.483 119.300 0.189 0.000 2.397 97 C HA 0.483 4.943 4.460 -0.000 0.000 0.343 97 C C 1.033 176.095 174.990 0.119 0.000 1.188 97 C CA -0.953 58.196 59.018 0.218 0.000 1.992 97 C CB 1.478 29.316 27.740 0.163 0.000 2.358 97 C HN 0.366 nan 8.230 nan 0.000 0.518 98 T N 0.016 114.629 114.554 0.100 0.000 2.868 98 T HA 0.188 4.538 4.350 -0.000 0.000 0.292 98 T C 0.775 175.505 174.700 0.050 0.000 1.028 98 T CA -0.496 61.636 62.100 0.053 0.000 1.059 98 T CB 0.528 69.415 68.868 0.030 0.000 0.991 98 T HN 0.676 nan 8.240 nan 0.000 0.531 99 K N 0.775 121.195 120.400 0.033 0.000 2.520 99 K HA -0.110 4.210 4.320 -0.000 0.000 0.197 99 K C 1.414 178.031 176.600 0.029 0.000 1.043 99 K CA 1.284 57.588 56.287 0.029 0.000 0.944 99 K CB -0.088 32.423 32.500 0.019 0.000 0.770 99 K HN 0.742 nan 8.250 nan 0.000 0.480 100 D N -0.191 120.228 120.400 0.032 0.000 2.392 100 D HA -0.029 4.611 4.640 -0.000 0.000 0.206 100 D C 0.526 176.849 176.300 0.039 0.000 1.046 100 D CA -0.102 53.916 54.000 0.030 0.000 0.865 100 D CB -0.082 40.733 40.800 0.024 0.000 0.969 100 D HN -0.201 nan 8.370 nan 0.000 0.509 101 V N 1.985 121.932 119.914 0.055 0.000 2.752 101 V HA -0.084 4.036 4.120 -0.000 0.000 0.306 101 V C 0.944 177.066 176.094 0.047 0.000 1.099 101 V CA 0.258 62.599 62.300 0.067 0.000 1.240 101 V CB 0.492 32.374 31.823 0.099 0.000 0.887 101 V HN 0.116 nan 8.190 nan 0.000 0.499 102 I N 5.044 125.639 120.570 0.042 0.000 2.342 102 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 102 I C -0.193 175.937 176.117 0.022 0.000 1.010 102 I CA -0.311 61.007 61.300 0.029 0.000 1.308 102 I CB 1.469 39.484 38.000 0.026 0.000 1.400 102 I HN 0.289 nan 8.210 nan 0.000 0.488 103 V N 7.723 127.646 119.914 0.016 0.000 2.350 103 V HA 0.232 4.352 4.120 -0.000 0.000 0.276 103 V C 0.094 176.192 176.094 0.007 0.000 1.028 103 V CA -0.631 61.674 62.300 0.008 0.000 0.860 103 V CB 1.458 33.285 31.823 0.006 0.000 0.990 103 V HN 0.381 nan 8.190 nan 0.000 0.453 104 V N 7.194 127.110 119.914 0.003 0.000 2.333 104 V HA 0.418 4.538 4.120 -0.000 0.000 0.274 104 V C 0.006 176.101 176.094 0.001 0.000 1.028 104 V CA -0.331 61.971 62.300 0.003 0.000 0.851 104 V CB 1.154 32.979 31.823 0.003 0.000 1.000 104 V HN 0.621 nan 8.190 nan 0.000 0.456 105 L N 4.687 125.913 121.223 0.005 0.000 2.309 105 L HA 0.821 5.161 4.340 -0.000 0.000 0.282 105 L C 0.201 177.074 176.870 0.005 0.000 1.036 105 L CA 0.059 54.903 54.840 0.006 0.000 0.806 105 L CB 1.877 43.943 42.059 0.012 0.000 1.220 105 L HN 0.706 nan 8.230 nan 0.000 0.429 106 T N 0.723 115.279 114.554 0.003 0.000 2.665 106 T HA 0.496 4.846 4.350 -0.000 0.000 0.303 106 T C -1.481 173.218 174.700 -0.002 0.000 1.334 106 T CA -0.552 61.548 62.100 0.001 0.000 1.011 106 T CB 1.783 70.648 68.868 -0.005 0.000 1.573 106 T HN 0.867 nan 8.240 nan 0.000 0.492 107 N N -0.118 118.579 118.700 -0.005 0.000 3.513 107 N HA 0.399 5.139 4.740 -0.000 0.000 0.351 107 N C -0.175 175.322 175.510 -0.021 0.000 1.624 107 N CA -0.831 52.213 53.050 -0.011 0.000 0.712 107 N CB -0.157 38.333 38.487 0.004 0.000 2.106 107 N HN 0.500 nan 8.380 nan 0.000 0.649 108 L N -0.616 120.592 121.223 -0.024 0.000 2.688 108 L HA 0.307 4.647 4.340 -0.000 0.000 0.234 108 L C 0.176 177.037 176.870 -0.016 0.000 1.192 108 L CA 0.405 55.229 54.840 -0.027 0.000 0.984 108 L CB -0.489 41.549 42.059 -0.035 0.000 1.232 108 L HN 0.455 nan 8.230 nan 0.000 0.465 109 Q N -0.537 119.257 119.800 -0.010 0.000 2.141 109 Q HA 0.206 4.546 4.340 -0.000 0.000 0.295 109 Q C 1.010 177.008 176.000 -0.004 0.000 0.870 109 Q CA 0.240 56.040 55.803 -0.006 0.000 1.096 109 Q CB 1.462 30.199 28.738 -0.002 0.000 1.288 109 Q HN 0.413 nan 8.270 nan 0.000 0.418 110 G N 1.106 109.902 108.800 -0.006 0.000 2.196 110 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.268 110 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.268 110 G C 0.162 175.061 174.900 -0.001 0.000 0.975 110 G CA 0.349 45.447 45.100 -0.004 0.000 0.648 110 G HN 0.422 nan 8.290 nan 0.000 0.538 111 Q N -0.091 119.709 119.800 0.000 0.000 2.286 111 Q HA 0.588 4.928 4.340 -0.000 0.000 0.267 111 Q C 0.175 176.177 176.000 0.003 0.000 1.028 111 Q CA 0.309 56.114 55.803 0.003 0.000 0.901 111 Q CB 0.959 29.701 28.738 0.006 0.000 1.183 111 Q HN 0.540 nan 8.270 nan 0.000 0.392 112 I N 2.471 123.043 120.570 0.004 0.000 2.498 112 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 112 I C -0.469 175.652 176.117 0.006 0.000 1.032 112 I CA -0.724 60.578 61.300 0.004 0.000 1.073 112 I CB 1.922 39.923 38.000 0.003 0.000 1.251 112 I HN 0.426 nan 8.210 nan 0.000 0.426 113 K N 5.694 126.099 120.400 0.007 0.000 2.443 113 K HA 0.508 4.828 4.320 -0.000 0.000 0.252 113 K C -1.347 175.258 176.600 0.009 0.000 0.933 113 K CA -0.527 55.765 56.287 0.008 0.000 0.792 113 K CB 2.406 34.912 32.500 0.010 0.000 1.185 113 K HN 0.673 nan 8.250 nan 0.000 0.425 114 E N 5.030 125.236 120.200 0.009 0.000 2.256 114 E HA 0.533 4.883 4.350 -0.000 0.000 0.267 114 E C -1.159 175.448 176.600 0.011 0.000 0.892 114 E CA -0.779 55.626 56.400 0.010 0.000 0.775 114 E CB 1.331 31.037 29.700 0.009 0.000 1.207 114 E HN 0.639 nan 8.360 nan 0.000 0.420 115 M N 0.316 119.924 119.600 0.012 0.000 2.790 115 M HA 0.366 4.846 4.480 -0.000 0.000 0.272 115 M C -0.940 175.370 176.300 0.016 0.000 1.168 115 M CA -0.968 54.340 55.300 0.013 0.000 0.829 115 M CB 1.533 34.141 32.600 0.013 0.000 1.675 115 M HN 0.463 nan 8.290 nan 0.000 0.505 116 T N -1.001 113.563 114.554 0.017 0.000 2.881 116 T HA 0.546 4.896 4.350 -0.000 0.000 0.278 116 T C 1.081 175.794 174.700 0.021 0.000 0.982 116 T CA -0.620 61.492 62.100 0.020 0.000 0.989 116 T CB 1.567 70.447 68.868 0.020 0.000 1.058 116 T HN 0.514 nan 8.240 nan 0.000 0.529 117 V N 1.046 120.975 119.914 0.025 0.000 2.219 117 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 117 V C 2.858 178.967 176.094 0.025 0.000 1.053 117 V CA 2.558 64.874 62.300 0.026 0.000 1.009 117 V CB -1.257 30.586 31.823 0.033 0.000 0.636 117 V HN 1.069 nan 8.190 nan 0.000 0.445 118 E N 0.593 120.807 120.200 0.024 0.000 2.114 118 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 118 E C 2.050 178.663 176.600 0.021 0.000 1.008 118 E CA 2.155 58.569 56.400 0.022 0.000 0.810 118 E CB -0.326 29.385 29.700 0.019 0.000 0.739 118 E HN 0.744 nan 8.360 nan 0.000 0.456 119 E N -0.554 119.657 120.200 0.019 0.000 2.150 119 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 119 E C 2.038 178.649 176.600 0.018 0.000 0.985 119 E CA 0.751 57.161 56.400 0.017 0.000 0.814 119 E CB -0.140 29.570 29.700 0.015 0.000 0.752 119 E HN 0.222 nan 8.360 nan 0.000 0.466 120 L N 0.349 121.584 121.223 0.019 0.000 2.093 120 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 120 L C 0.596 177.480 176.870 0.022 0.000 1.085 120 L CA 1.280 56.132 54.840 0.020 0.000 0.755 120 L CB 0.250 42.320 42.059 0.019 0.000 0.904 120 L HN 0.058 nan 8.230 nan 0.000 0.435 121 L N 0.504 121.742 121.223 0.026 0.000 2.514 121 L HA 0.482 4.822 4.340 -0.000 0.000 0.257 121 L C -2.517 174.373 176.870 0.033 0.000 1.101 121 L CA -1.720 53.139 54.840 0.031 0.000 0.911 121 L CB 0.824 42.906 42.059 0.037 0.000 1.162 121 L HN -0.135 nan 8.230 nan 0.000 0.477 122 P HA 0.234 nan 4.420 nan 0.000 0.260 122 P C 0.699 178.020 177.300 0.035 0.000 1.185 122 P CA 0.790 63.907 63.100 0.028 0.000 0.763 122 P CB 0.518 32.233 31.700 0.024 0.000 0.776 123 G N 3.096 111.916 108.800 0.032 0.000 2.323 123 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.292 123 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.292 123 G C 0.508 175.441 174.900 0.054 0.000 1.040 123 G CA -0.117 45.004 45.100 0.035 0.000 0.942 123 G HN 0.815 nan 8.290 nan 0.000 0.506 124 A N -0.376 122.479 122.820 0.058 0.000 2.555 124 A HA 0.457 4.777 4.320 -0.000 0.000 0.233 124 A C 0.483 178.137 177.584 0.118 0.000 1.060 124 A CA 0.262 52.354 52.037 0.092 0.000 0.759 124 A CB 0.238 19.285 19.000 0.077 0.000 0.995 124 A HN 1.528 nan 8.150 nan 0.000 0.506 125 F N 2.759 122.718 119.950 0.016 0.000 2.518 125 F HA 0.425 4.952 4.527 0.000 0.000 0.359 125 F C 0.839 176.651 175.800 0.020 0.000 1.118 125 F CA 1.161 59.171 58.000 0.017 0.000 1.287 125 F CB 0.613 39.623 39.000 0.016 0.000 1.132 125 F HN 0.770 nan 8.300 nan 0.000 0.587 126 S N 1.831 117.222 115.700 -0.516 0.000 2.705 126 S HA 0.316 4.786 4.470 -0.000 0.000 0.280 126 S C 0.452 174.821 174.600 -0.385 0.000 1.174 126 S CA -0.202 57.827 58.200 -0.284 0.000 0.823 126 S CB 0.955 64.073 63.200 -0.137 0.000 1.162 126 S HN 0.774 nan 8.310 nan 0.000 0.487 127 S N 0.129 115.731 115.700 -0.163 0.000 2.440 127 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 127 S C 1.232 175.751 174.600 -0.134 0.000 1.010 127 S CA 1.496 59.628 58.200 -0.113 0.000 0.972 127 S CB -0.800 62.375 63.200 -0.041 0.000 0.774 127 S HN 0.714 nan 8.310 nan 0.000 0.501 128 E N 1.884 121.992 120.200 -0.153 0.000 2.153 128 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 128 E C 1.375 177.897 176.600 -0.130 0.000 0.988 128 E CA 1.281 57.606 56.400 -0.126 0.000 0.811 128 E CB -0.326 29.307 29.700 -0.112 0.000 0.746 128 E HN 0.593 nan 8.360 nan 0.000 0.466 129 D N -0.345 119.904 120.400 -0.251 0.000 2.371 129 D HA -0.058 4.582 4.640 -0.000 0.000 0.221 129 D C 1.076 177.316 176.300 -0.099 0.000 0.986 129 D CA 0.516 54.378 54.000 -0.231 0.000 0.899 129 D CB 0.171 40.663 40.800 -0.515 0.000 0.902 129 D HN 0.263 nan 8.370 nan 0.000 0.530 130 L N -0.576 120.605 121.223 -0.070 0.000 2.628 130 L HA 0.153 4.493 4.340 -0.000 0.000 0.229 130 L C 0.030 176.973 176.870 0.122 0.000 1.137 130 L CA -0.236 54.625 54.840 0.035 0.000 0.909 130 L CB -0.425 41.656 42.059 0.036 0.000 1.137 130 L HN 0.003 nan 8.230 nan 0.000 0.470 131 H N 0.000 119.042 119.070 -0.046 0.000 2.539 131 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 131 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 131 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496