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 3o1k_1_A DATA FIRST_RESID 12 DATA SEQUENCE SMDKVFIEQL EVITTIGVYD WEQQIKQKLV LDLEMAHDNR AAGKSDDVAD DATA SEQUENCE ALDYAQVSQA VLEHIEQGRF LLVERVAEEV AELIMTRFAV PWLRIRLTKP DATA SEQUENCE GAVPQAKGVG VIIERAR 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.528 174.600 -0.120 0.000 1.055 12 S CA 0.000 58.127 58.200 -0.121 0.000 1.107 12 S CB 0.000 63.112 63.200 -0.146 0.000 0.593 13 M N 1.254 120.754 119.600 -0.168 0.000 2.246 13 M HA 0.319 4.799 4.480 0.000 0.000 0.327 13 M C -0.726 175.528 176.300 -0.077 0.000 1.090 13 M CA 0.322 55.543 55.300 -0.131 0.000 1.087 13 M CB -0.579 31.908 32.600 -0.188 0.000 1.587 13 M HN 0.590 nan 8.290 nan 0.000 0.444 14 D N 2.901 123.284 120.400 -0.027 0.000 2.382 14 D HA 0.327 4.967 4.640 0.000 0.000 0.240 14 D C -0.393 175.953 176.300 0.075 0.000 1.146 14 D CA 0.295 54.309 54.000 0.022 0.000 0.897 14 D CB 0.787 41.604 40.800 0.030 0.000 1.197 14 D HN 0.479 nan 8.370 nan 0.000 0.432 15 K N -0.055 120.417 120.400 0.119 0.000 2.443 15 K HA 0.653 4.973 4.320 0.000 0.000 0.251 15 K C -1.169 175.544 176.600 0.187 0.000 0.972 15 K CA -0.983 55.418 56.287 0.190 0.000 0.833 15 K CB 2.471 35.107 32.500 0.226 0.000 1.317 15 K HN 0.044 nan 8.250 nan 0.000 0.441 16 V N 2.989 123.007 119.914 0.172 0.000 2.487 16 V HA 0.520 4.640 4.120 0.000 0.000 0.298 16 V C -1.062 175.087 176.094 0.092 0.000 1.028 16 V CA -0.741 61.587 62.300 0.046 0.000 0.860 16 V CB 0.790 32.597 31.823 -0.027 0.000 0.991 16 V HN 0.685 nan 8.190 nan 0.000 0.427 17 F N 4.039 123.975 119.950 -0.023 0.000 2.579 17 F HA 0.880 5.407 4.527 0.000 0.000 0.324 17 F C -0.829 174.942 175.800 -0.048 0.000 1.058 17 F CA -1.411 56.577 58.000 -0.020 0.000 0.944 17 F CB 1.554 40.551 39.000 -0.005 0.000 1.245 17 F HN 0.240 nan 8.300 nan 0.000 0.477 18 I N 1.918 122.590 120.570 0.168 0.000 2.468 18 I HA 0.262 4.433 4.170 0.000 0.000 0.285 18 I C -1.000 175.219 176.117 0.170 0.000 1.039 18 I CA -0.489 60.863 61.300 0.087 0.000 1.074 18 I CB 1.912 39.926 38.000 0.023 0.000 1.228 18 I HN 0.755 nan 8.210 nan 0.000 0.436 19 E N 6.552 126.874 120.200 0.202 0.000 2.134 19 E HA 0.263 4.613 4.350 0.000 0.000 0.278 19 E C -0.685 175.961 176.600 0.076 0.000 0.959 19 E CA -0.319 56.171 56.400 0.149 0.000 0.783 19 E CB 0.876 30.684 29.700 0.180 0.000 1.095 19 E HN 0.505 nan 8.360 nan 0.000 0.399 20 Q N 1.955 121.782 119.800 0.046 0.000 2.457 20 Q HA -0.216 4.124 4.340 0.000 0.000 0.333 20 Q C -0.910 175.106 176.000 0.026 0.000 1.448 20 Q CA 0.083 55.903 55.803 0.028 0.000 0.891 20 Q CB -0.869 27.885 28.738 0.026 0.000 1.142 20 Q HN 0.429 nan 8.270 nan 0.000 0.375 21 L N 1.329 122.565 121.223 0.022 0.000 2.315 21 L HA 0.229 4.569 4.340 0.000 0.000 0.283 21 L C 0.143 177.020 176.870 0.011 0.000 1.089 21 L CA 0.585 55.435 54.840 0.018 0.000 0.833 21 L CB 0.911 42.978 42.059 0.013 0.000 1.170 21 L HN 0.116 nan 8.230 nan 0.000 0.442 22 E N 3.734 123.942 120.200 0.014 0.000 2.231 22 E HA 0.601 4.951 4.350 0.000 0.000 0.277 22 E C -1.361 175.247 176.600 0.013 0.000 0.999 22 E CA -0.644 55.763 56.400 0.012 0.000 0.827 22 E CB 2.542 32.251 29.700 0.014 0.000 1.101 22 E HN 0.462 nan 8.360 nan 0.000 0.393 23 V N 4.065 123.985 119.914 0.011 0.000 2.969 23 V HA 0.316 4.436 4.120 0.000 0.000 0.304 23 V C -1.687 174.418 176.094 0.019 0.000 1.192 23 V CA -0.777 61.533 62.300 0.016 0.000 0.962 23 V CB 1.901 33.732 31.823 0.013 0.000 1.045 23 V HN 0.500 nan 8.190 nan 0.000 0.428 24 I N 4.622 125.209 120.570 0.028 0.000 2.377 24 I HA 0.753 4.923 4.170 0.000 0.000 0.293 24 I C 0.216 176.360 176.117 0.045 0.000 0.987 24 I CA 0.122 61.442 61.300 0.033 0.000 1.185 24 I CB 1.365 39.383 38.000 0.031 0.000 1.341 24 I HN 0.842 nan 8.210 nan 0.000 0.455 25 T N 3.482 118.069 114.554 0.054 0.000 2.661 25 T HA 0.374 4.724 4.350 0.000 0.000 0.305 25 T C -0.956 173.793 174.700 0.082 0.000 1.441 25 T CA -0.279 61.870 62.100 0.082 0.000 0.999 25 T CB 1.459 70.406 68.868 0.131 0.000 1.650 25 T HN 0.512 nan 8.240 nan 0.000 0.489 26 T N 2.321 116.934 114.554 0.098 0.000 2.727 26 T HA 0.654 5.004 4.350 0.000 0.000 0.298 26 T C -0.602 174.166 174.700 0.114 0.000 0.942 26 T CA -0.150 61.990 62.100 0.067 0.000 0.997 26 T CB -0.242 68.633 68.868 0.011 0.000 0.917 26 T HN 0.538 nan 8.240 nan 0.000 0.487 27 I N 2.039 122.648 120.570 0.064 0.000 2.692 27 I HA 0.728 4.898 4.170 0.000 0.000 0.293 27 I C -0.457 175.643 176.117 -0.029 0.000 1.200 27 I CA 0.439 61.777 61.300 0.063 0.000 1.036 27 I CB 1.581 39.616 38.000 0.058 0.000 1.258 27 I HN 0.839 nan 8.210 nan 0.000 0.421 28 G N 4.093 112.857 108.800 -0.061 0.000 2.317 28 G HA2 0.230 4.190 3.960 0.000 0.000 0.445 28 G HA3 0.230 4.190 3.960 0.000 0.000 0.445 28 G C -0.323 174.451 174.900 -0.210 0.000 1.486 28 G CA -0.259 44.744 45.100 -0.161 0.000 0.991 28 G HN 1.577 nan 8.290 nan 0.000 0.660 29 V N -0.195 119.523 119.914 -0.326 0.000 2.878 29 V HA 0.339 4.459 4.120 0.000 0.000 0.250 29 V C 0.991 176.861 176.094 -0.374 0.000 1.075 29 V CA 1.021 63.106 62.300 -0.358 0.000 1.096 29 V CB -0.743 30.802 31.823 -0.463 0.000 0.724 29 V HN 0.715 nan 8.190 nan 0.000 0.467 30 Y N 1.411 121.517 120.300 -0.323 0.000 2.379 30 Y HA 0.302 4.852 4.550 0.000 0.000 0.337 30 Y C 1.591 177.269 175.900 -0.370 0.000 1.238 30 Y CA 0.333 58.198 58.100 -0.391 0.000 1.405 30 Y CB 0.398 38.381 38.460 -0.794 0.000 1.310 30 Y HN 0.161 nan 8.280 nan 0.000 0.569 31 D N 1.655 122.069 120.400 0.022 0.000 2.183 31 D HA -0.169 4.471 4.640 0.000 0.000 0.203 31 D C 1.945 178.281 176.300 0.060 0.000 0.969 31 D CA 1.226 55.244 54.000 0.030 0.000 0.842 31 D CB -0.131 40.721 40.800 0.085 0.000 0.957 31 D HN 0.735 nan 8.370 nan 0.000 0.484 32 W N 1.010 122.360 121.300 0.083 0.000 2.358 32 W HA -0.084 4.576 4.660 0.000 0.000 0.303 32 W C 1.424 177.982 176.519 0.065 0.000 1.208 32 W CA 0.684 58.058 57.345 0.048 0.000 1.274 32 W CB -1.061 28.404 29.460 0.008 0.000 1.138 32 W HN 0.014 nan 8.180 nan 0.000 0.515 33 E N 0.495 120.414 120.200 -0.469 0.000 2.204 33 E HA -0.190 4.160 4.350 0.000 0.000 0.195 33 E C 2.202 178.732 176.600 -0.117 0.000 0.990 33 E CA 1.077 57.263 56.400 -0.357 0.000 0.821 33 E CB -0.221 29.126 29.700 -0.589 0.000 0.750 33 E HN 0.221 nan 8.360 nan 0.000 0.477 34 Q N 0.037 119.780 119.800 -0.095 0.000 2.488 34 Q HA -0.056 4.284 4.340 0.000 0.000 0.211 34 Q C 1.320 177.320 176.000 0.000 0.000 0.967 34 Q CA 0.757 56.533 55.803 -0.045 0.000 0.926 34 Q CB 0.350 29.060 28.738 -0.047 0.000 0.992 34 Q HN 0.237 nan 8.270 nan 0.000 0.506 35 Q N -0.002 119.822 119.800 0.040 0.000 2.282 35 Q HA 0.260 4.600 4.340 0.000 0.000 0.206 35 Q C 0.742 176.786 176.000 0.074 0.000 0.878 35 Q CA 0.007 55.847 55.803 0.061 0.000 0.944 35 Q CB 0.693 29.485 28.738 0.089 0.000 1.100 35 Q HN 0.436 nan 8.270 nan 0.000 0.509 36 I N -3.697 116.920 120.570 0.079 0.000 3.074 36 I HA 0.553 4.723 4.170 0.000 0.000 0.310 36 I C -0.738 175.418 176.117 0.065 0.000 1.153 36 I CA -1.323 60.028 61.300 0.085 0.000 0.993 36 I CB 1.768 39.849 38.000 0.135 0.000 1.237 36 I HN -0.434 nan 8.210 nan 0.000 0.443 37 K N 3.001 123.438 120.400 0.061 0.000 2.156 37 K HA 0.544 4.864 4.320 0.000 0.000 0.271 37 K C -0.964 175.672 176.600 0.060 0.000 0.995 37 K CA -0.334 55.985 56.287 0.053 0.000 0.890 37 K CB 1.573 34.099 32.500 0.043 0.000 1.073 37 K HN 0.700 nan 8.250 nan 0.000 0.454 38 Q N 0.886 120.718 119.800 0.054 0.000 2.451 38 Q HA 0.339 4.679 4.340 0.000 0.000 0.281 38 Q C -0.856 175.168 176.000 0.040 0.000 1.099 38 Q CA -0.895 54.940 55.803 0.053 0.000 0.806 38 Q CB 3.215 31.986 28.738 0.055 0.000 1.419 38 Q HN 0.333 nan 8.270 nan 0.000 0.427 39 K N 1.974 122.395 120.400 0.035 0.000 2.172 39 K HA 0.518 4.838 4.320 0.000 0.000 0.276 39 K C -1.215 175.393 176.600 0.014 0.000 1.013 39 K CA -0.216 56.085 56.287 0.024 0.000 0.913 39 K CB 0.643 33.157 32.500 0.024 0.000 1.055 39 K HN 0.506 nan 8.250 nan 0.000 0.461 40 L N 3.413 124.637 121.223 0.003 0.000 2.341 40 L HA 0.560 4.900 4.340 0.000 0.000 0.267 40 L C -0.978 175.886 176.870 -0.010 0.000 1.009 40 L CA -1.352 53.480 54.840 -0.013 0.000 0.819 40 L CB 2.254 44.289 42.059 -0.039 0.000 1.323 40 L HN 0.358 nan 8.230 nan 0.000 0.425 41 V N 3.176 123.082 119.914 -0.014 0.000 2.525 41 V HA 0.430 4.550 4.120 0.000 0.000 0.299 41 V C -0.656 175.429 176.094 -0.016 0.000 1.034 41 V CA -0.486 61.809 62.300 -0.008 0.000 0.863 41 V CB 2.032 33.855 31.823 -0.001 0.000 0.999 41 V HN 0.374 nan 8.190 nan 0.000 0.423 42 L N 4.290 125.504 121.223 -0.014 0.000 2.317 42 L HA 0.654 4.994 4.340 0.000 0.000 0.281 42 L C -0.301 176.568 176.870 -0.003 0.000 1.024 42 L CA -0.083 54.746 54.840 -0.018 0.000 0.810 42 L CB 1.645 43.688 42.059 -0.027 0.000 1.240 42 L HN 0.535 nan 8.230 nan 0.000 0.427 43 D N 4.210 124.606 120.400 -0.006 0.000 2.344 43 D HA 0.524 5.164 4.640 0.000 0.000 0.239 43 D C -0.639 175.663 176.300 0.003 0.000 1.064 43 D CA -0.094 53.914 54.000 0.012 0.000 0.829 43 D CB 1.947 42.749 40.800 0.004 0.000 1.129 43 D HN 0.251 nan 8.370 nan 0.000 0.506 44 L N 1.741 122.980 121.223 0.026 0.000 2.341 44 L HA 0.418 4.758 4.340 0.000 0.000 0.278 44 L C 0.295 177.201 176.870 0.060 0.000 1.005 44 L CA -0.639 54.203 54.840 0.003 0.000 0.818 44 L CB 1.895 43.945 42.059 -0.015 0.000 1.259 44 L HN 0.100 nan 8.230 nan 0.000 0.418 45 E N 4.414 124.633 120.200 0.031 0.000 2.191 45 E HA 0.549 4.899 4.350 0.000 0.000 0.263 45 E C -1.198 175.467 176.600 0.108 0.000 0.881 45 E CA -0.512 55.972 56.400 0.140 0.000 0.757 45 E CB 2.581 32.403 29.700 0.203 0.000 1.147 45 E HN 0.490 nan 8.360 nan 0.000 0.414 46 M N 1.954 121.666 119.600 0.186 0.000 2.321 46 M HA 0.430 4.910 4.480 0.000 0.000 0.315 46 M C -0.363 176.139 176.300 0.336 0.000 1.052 46 M CA -0.765 54.651 55.300 0.193 0.000 0.936 46 M CB 2.063 34.715 32.600 0.087 0.000 1.639 46 M HN 0.509 nan 8.290 nan 0.000 0.433 47 A N 2.238 125.340 122.820 0.470 0.000 2.524 47 A HA 0.315 4.635 4.320 0.000 0.000 0.250 47 A C -0.811 176.943 177.584 0.283 0.000 1.078 47 A CA 0.551 52.796 52.037 0.347 0.000 0.761 47 A CB -0.315 18.883 19.000 0.330 0.000 1.012 47 A HN 0.882 nan 8.150 nan 0.000 0.500 48 H N 1.255 120.390 119.070 0.108 0.000 3.188 48 H HA 0.218 4.774 4.556 0.000 0.000 0.325 48 H C -1.333 174.025 175.328 0.051 0.000 1.033 48 H CA -0.530 55.564 56.048 0.077 0.000 1.443 48 H CB 1.061 30.865 29.762 0.070 0.000 1.968 48 H HN 0.709 nan 8.280 nan 0.000 0.449 49 D N 3.158 123.352 120.400 -0.344 0.000 2.371 49 D HA -0.070 4.570 4.640 0.000 0.000 0.256 49 D C 0.646 176.857 176.300 -0.149 0.000 1.193 49 D CA 0.256 54.143 54.000 -0.188 0.000 0.881 49 D CB 0.891 41.594 40.800 -0.161 0.000 1.143 49 D HN 0.721 nan 8.370 nan 0.000 0.473 50 N N 3.537 122.232 118.700 -0.008 0.000 2.459 50 N HA -0.064 4.676 4.740 0.000 0.000 0.181 50 N C 1.569 177.097 175.510 0.029 0.000 1.046 50 N CA 0.709 53.793 53.050 0.057 0.000 0.904 50 N CB 0.264 38.783 38.487 0.053 0.000 0.964 50 N HN 0.366 nan 8.380 nan 0.000 0.444 51 R N -0.239 120.258 120.500 -0.004 0.000 2.075 51 R HA 0.021 4.361 4.340 0.000 0.000 0.232 51 R C 2.140 178.444 176.300 0.007 0.000 1.126 51 R CA 1.284 57.384 56.100 -0.000 0.000 0.963 51 R CB -0.354 29.939 30.300 -0.011 0.000 0.858 51 R HN 0.208 nan 8.270 nan 0.000 0.435 52 A N 1.404 124.226 122.820 0.003 0.000 1.858 52 A HA -0.144 4.176 4.320 0.000 0.000 0.216 52 A C 2.389 179.994 177.584 0.036 0.000 1.190 52 A CA 1.825 53.871 52.037 0.015 0.000 0.617 52 A CB -0.782 18.224 19.000 0.010 0.000 0.827 52 A HN 0.399 nan 8.150 nan 0.000 0.443 53 A N -0.658 122.199 122.820 0.061 0.000 1.930 53 A HA 0.152 4.472 4.320 0.000 0.000 0.217 53 A C 2.380 179.992 177.584 0.046 0.000 1.175 53 A CA 1.821 53.899 52.037 0.069 0.000 0.627 53 A CB -1.333 17.730 19.000 0.105 0.000 0.815 53 A HN 0.786 nan 8.150 nan 0.000 0.443 54 G N -0.466 108.357 108.800 0.040 0.000 2.448 54 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 54 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 54 G C 1.597 176.509 174.900 0.020 0.000 1.127 54 G CA 1.230 46.346 45.100 0.027 0.000 0.766 54 G HN 0.597 nan 8.290 nan 0.000 0.552 55 K N 0.644 121.056 120.400 0.019 0.000 2.202 55 K HA 0.011 4.331 4.320 0.000 0.000 0.201 55 K C 2.664 179.274 176.600 0.017 0.000 1.051 55 K CA 1.229 57.525 56.287 0.015 0.000 0.977 55 K CB -0.075 32.432 32.500 0.011 0.000 0.792 55 K HN 0.348 nan 8.250 nan 0.000 0.469 56 S N 0.297 116.010 115.700 0.022 0.000 2.414 56 S HA -0.099 4.371 4.470 0.000 0.000 0.227 56 S C 0.602 175.215 174.600 0.021 0.000 1.022 56 S CA 1.059 59.272 58.200 0.022 0.000 0.958 56 S CB -0.117 63.099 63.200 0.026 0.000 0.797 56 S HN 0.421 nan 8.310 nan 0.000 0.493 57 D N 1.199 121.613 120.400 0.024 0.000 2.911 57 D HA -0.142 4.498 4.640 0.000 0.000 0.227 57 D C -0.873 175.443 176.300 0.026 0.000 1.164 57 D CA 1.247 55.261 54.000 0.024 0.000 0.782 57 D CB -1.473 39.338 40.800 0.018 0.000 1.094 57 D HN 0.630 nan 8.370 nan 0.000 0.425 58 D N -0.377 120.041 120.400 0.031 0.000 2.349 58 D HA 0.233 4.873 4.640 0.000 0.000 0.232 58 D C 1.224 177.547 176.300 0.038 0.000 1.071 58 D CA -0.523 53.496 54.000 0.031 0.000 0.832 58 D CB 1.723 42.541 40.800 0.029 0.000 1.086 58 D HN -0.046 nan 8.370 nan 0.000 0.504 59 V N 4.630 124.563 119.914 0.033 0.000 2.720 59 V HA -0.156 3.964 4.120 0.000 0.000 0.256 59 V C 2.018 178.133 176.094 0.036 0.000 1.082 59 V CA 2.399 64.719 62.300 0.034 0.000 1.101 59 V CB -0.532 31.305 31.823 0.022 0.000 0.693 59 V HN 0.678 nan 8.190 nan 0.000 0.479 60 A N -0.248 122.593 122.820 0.036 0.000 1.986 60 A HA -0.245 4.075 4.320 0.000 0.000 0.220 60 A C 1.862 179.486 177.584 0.067 0.000 1.171 60 A CA 2.140 54.203 52.037 0.043 0.000 0.640 60 A CB -0.542 18.480 19.000 0.036 0.000 0.811 60 A HN 0.652 nan 8.150 nan 0.000 0.451 61 D N -0.594 119.854 120.400 0.079 0.000 2.348 61 D HA 0.314 4.954 4.640 0.000 0.000 0.211 61 D C 0.823 177.248 176.300 0.209 0.000 0.998 61 D CA 0.840 54.917 54.000 0.129 0.000 0.873 61 D CB -0.032 40.830 40.800 0.103 0.000 0.925 61 D HN 0.452 nan 8.370 nan 0.000 0.524 62 A N 0.602 123.484 122.820 0.103 0.000 2.286 62 A HA 0.421 4.742 4.320 0.000 0.000 0.286 62 A C -0.227 177.233 177.584 -0.206 0.000 1.097 62 A CA -0.522 51.519 52.037 0.008 0.000 0.821 62 A CB 0.674 19.688 19.000 0.022 0.000 1.076 62 A HN 0.130 nan 8.150 nan 0.000 0.490 63 L N 0.959 121.866 121.223 -0.527 0.000 2.360 63 L HA 0.222 4.563 4.340 0.000 0.000 0.276 63 L C 0.004 176.788 176.870 -0.143 0.000 1.121 63 L CA -0.011 54.561 54.840 -0.446 0.000 0.845 63 L CB 0.418 42.136 42.059 -0.569 0.000 1.143 63 L HN 0.644 nan 8.230 nan 0.000 0.452 64 D N 3.792 124.131 120.400 -0.102 0.000 2.541 64 D HA -0.066 4.574 4.640 0.000 0.000 0.231 64 D C 1.034 177.200 176.300 -0.223 0.000 1.163 64 D CA 0.132 54.064 54.000 -0.115 0.000 1.077 64 D CB -0.061 40.732 40.800 -0.011 0.000 1.110 64 D HN 0.584 nan 8.370 nan 0.000 0.499 65 Y N 1.467 121.646 120.300 -0.201 0.000 2.207 65 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 65 Y C 1.992 177.789 175.900 -0.172 0.000 1.156 65 Y CA 1.158 59.129 58.100 -0.216 0.000 1.182 65 Y CB -0.628 37.717 38.460 -0.192 0.000 0.979 65 Y HN 0.214 nan 8.280 nan 0.000 0.521 66 A N 0.691 123.031 122.820 -0.800 0.000 1.898 66 A HA -0.236 4.084 4.320 0.000 0.000 0.216 66 A C 2.365 179.806 177.584 -0.239 0.000 1.181 66 A CA 1.769 53.505 52.037 -0.501 0.000 0.620 66 A CB -0.918 17.762 19.000 -0.534 0.000 0.819 66 A HN 0.657 nan 8.150 nan 0.000 0.442 67 Q N -0.352 119.327 119.800 -0.202 0.000 2.119 67 Q HA -0.108 4.233 4.340 0.000 0.000 0.201 67 Q C 1.998 177.950 176.000 -0.080 0.000 0.972 67 Q CA 1.684 57.464 55.803 -0.038 0.000 0.847 67 Q CB -0.172 28.646 28.738 0.133 0.000 0.903 67 Q HN 0.435 nan 8.270 nan 0.000 0.433 68 V N 0.187 119.851 119.914 -0.417 0.000 2.261 68 V HA -0.275 3.845 4.120 0.000 0.000 0.246 68 V C 2.273 178.248 176.094 -0.199 0.000 1.047 68 V CA 2.004 63.944 62.300 -0.601 0.000 1.015 68 V CB -0.684 30.733 31.823 -0.677 0.000 0.642 68 V HN 0.327 nan 8.190 nan 0.000 0.446 69 S N -0.710 114.912 115.700 -0.131 0.000 2.359 69 S HA -0.313 4.158 4.470 0.000 0.000 0.224 69 S C 2.027 176.618 174.600 -0.015 0.000 1.035 69 S CA 2.013 60.182 58.200 -0.051 0.000 1.018 69 S CB -0.412 62.774 63.200 -0.023 0.000 0.876 69 S HN 0.700 nan 8.310 nan 0.000 0.448 70 Q N 0.871 120.663 119.800 -0.014 0.000 2.124 70 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 70 Q C 2.184 178.220 176.000 0.059 0.000 0.977 70 Q CA 1.446 57.260 55.803 0.019 0.000 0.850 70 Q CB -0.306 28.438 28.738 0.011 0.000 0.901 70 Q HN 0.536 nan 8.270 nan 0.000 0.429 71 A N 0.145 123.020 122.820 0.092 0.000 1.930 71 A HA -0.081 4.239 4.320 0.000 0.000 0.217 71 A C 2.207 179.870 177.584 0.132 0.000 1.175 71 A CA 1.335 53.459 52.037 0.144 0.000 0.627 71 A CB -0.527 18.634 19.000 0.268 0.000 0.815 71 A HN 0.278 nan 8.150 nan 0.000 0.443 72 V N -0.004 119.962 119.914 0.087 0.000 2.358 72 V HA -0.207 3.913 4.120 0.000 0.000 0.246 72 V C 2.536 178.693 176.094 0.105 0.000 1.047 72 V CA 1.721 64.070 62.300 0.082 0.000 1.035 72 V CB -0.679 31.155 31.823 0.018 0.000 0.658 72 V HN 0.548 nan 8.190 nan 0.000 0.452 73 L N -0.416 120.850 121.223 0.072 0.000 2.027 73 L HA -0.181 4.159 4.340 0.000 0.000 0.206 73 L C 2.630 179.550 176.870 0.083 0.000 1.074 73 L CA 1.734 56.612 54.840 0.062 0.000 0.745 73 L CB -0.553 41.530 42.059 0.040 0.000 0.898 73 L HN 0.368 nan 8.230 nan 0.000 0.433 74 E N -0.910 119.344 120.200 0.091 0.000 2.058 74 E HA -0.302 4.049 4.350 0.000 0.000 0.194 74 E C 2.063 178.733 176.600 0.116 0.000 0.997 74 E CA 1.574 58.027 56.400 0.088 0.000 0.801 74 E CB -0.204 29.548 29.700 0.086 0.000 0.746 74 E HN 0.475 nan 8.360 nan 0.000 0.450 75 H N 0.643 119.761 119.070 0.079 0.000 2.319 75 H HA -0.109 4.447 4.556 0.000 0.000 0.299 75 H C 1.931 177.374 175.328 0.191 0.000 1.092 75 H CA 1.904 58.021 56.048 0.116 0.000 1.302 75 H CB -0.071 29.755 29.762 0.106 0.000 1.373 75 H HN 0.085 nan 8.280 nan 0.000 0.497 76 I N -0.098 120.581 120.570 0.182 0.000 2.353 76 I HA -0.148 4.022 4.170 0.000 0.000 0.248 76 I C 2.114 178.343 176.117 0.186 0.000 1.119 76 I CA 1.248 62.646 61.300 0.164 0.000 1.417 76 I CB -0.219 37.806 38.000 0.042 0.000 1.078 76 I HN 0.383 nan 8.210 nan 0.000 0.421 77 E N 0.515 120.775 120.200 0.100 0.000 2.112 77 E HA -0.179 4.171 4.350 0.000 0.000 0.190 77 E C 1.868 178.490 176.600 0.036 0.000 0.979 77 E CA 0.743 57.184 56.400 0.069 0.000 0.814 77 E CB 0.053 29.781 29.700 0.047 0.000 0.762 77 E HN 0.531 nan 8.360 nan 0.000 0.460 78 Q N 0.048 119.851 119.800 0.005 0.000 2.403 78 Q HA 0.090 4.430 4.340 0.000 0.000 0.203 78 Q C 0.572 176.496 176.000 -0.128 0.000 0.932 78 Q CA -0.000 55.775 55.803 -0.047 0.000 0.945 78 Q CB 0.865 29.579 28.738 -0.040 0.000 1.045 78 Q HN 0.043 nan 8.270 nan 0.000 0.511 79 G N 0.685 109.393 108.800 -0.153 0.000 2.488 79 G HA2 0.496 4.456 3.960 0.000 0.000 0.318 79 G HA3 0.496 4.456 3.960 0.000 0.000 0.318 79 G C -1.055 173.503 174.900 -0.569 0.000 1.188 79 G CA -0.581 44.220 45.100 -0.498 0.000 0.944 79 G HN 0.044 nan 8.290 nan 0.000 0.495 80 R N 0.157 120.133 120.500 -0.873 0.000 2.451 80 R HA 0.534 4.874 4.340 0.000 0.000 0.307 80 R C -1.630 174.241 176.300 -0.716 0.000 0.965 80 R CA -0.528 55.246 56.100 -0.543 0.000 0.865 80 R CB 0.768 30.894 30.300 -0.290 0.000 1.174 80 R HN 0.346 nan 8.270 nan 0.000 0.455 81 F N 4.109 124.023 119.950 -0.060 0.000 2.540 81 F HA 0.349 4.876 4.527 0.000 0.000 0.317 81 F C 0.881 176.639 175.800 -0.069 0.000 1.104 81 F CA -0.914 57.052 58.000 -0.056 0.000 0.913 81 F CB 1.826 40.800 39.000 -0.043 0.000 1.170 81 F HN 0.301 nan 8.300 nan 0.000 0.450 82 L N 1.517 122.797 121.223 0.095 0.000 2.095 82 L HA 0.139 4.479 4.340 0.000 0.000 0.204 82 L C 0.027 176.891 176.870 -0.010 0.000 1.080 82 L CA 1.039 55.878 54.840 -0.000 0.000 0.759 82 L CB -0.058 41.979 42.059 -0.038 0.000 0.914 82 L HN 0.405 nan 8.230 nan 0.000 0.439 83 L N -1.042 120.197 121.223 0.027 0.000 2.381 83 L HA 0.240 4.580 4.340 0.000 0.000 0.268 83 L C 1.151 178.008 176.870 -0.021 0.000 0.997 83 L CA -0.585 54.247 54.840 -0.014 0.000 0.818 83 L CB 2.084 44.132 42.059 -0.019 0.000 1.310 83 L HN -0.182 nan 8.230 nan 0.000 0.416 84 V N -1.235 118.648 119.914 -0.051 0.000 2.490 84 V HA -0.190 3.930 4.120 0.000 0.000 0.250 84 V C 1.797 177.841 176.094 -0.084 0.000 1.061 84 V CA 1.530 63.779 62.300 -0.084 0.000 1.064 84 V CB -0.629 31.154 31.823 -0.067 0.000 0.670 84 V HN 0.887 nan 8.190 nan 0.000 0.461 85 E N 0.964 121.132 120.200 -0.053 0.000 2.097 85 E HA -0.230 4.120 4.350 0.000 0.000 0.196 85 E C 2.356 178.934 176.600 -0.037 0.000 1.000 85 E CA 2.118 58.493 56.400 -0.042 0.000 0.804 85 E CB -0.494 29.190 29.700 -0.027 0.000 0.740 85 E HN 0.728 nan 8.360 nan 0.000 0.454 86 R N 0.202 120.691 120.500 -0.018 0.000 2.090 86 R HA -0.069 4.271 4.340 0.000 0.000 0.228 86 R C 1.993 178.274 176.300 -0.031 0.000 1.110 86 R CA 0.925 57.040 56.100 0.025 0.000 0.973 86 R CB -0.070 30.303 30.300 0.123 0.000 0.869 86 R HN 0.083 nan 8.270 nan 0.000 0.440 87 V N 1.065 120.856 119.914 -0.205 0.000 2.343 87 V HA -0.211 3.910 4.120 0.000 0.000 0.247 87 V C 2.468 178.453 176.094 -0.182 0.000 1.051 87 V CA 1.937 63.996 62.300 -0.402 0.000 1.036 87 V CB -0.646 30.816 31.823 -0.602 0.000 0.654 87 V HN 0.543 nan 8.190 nan 0.000 0.451 88 A N -0.249 122.490 122.820 -0.135 0.000 1.877 88 A HA -0.246 4.074 4.320 0.000 0.000 0.216 88 A C 2.180 179.718 177.584 -0.077 0.000 1.186 88 A CA 2.018 53.996 52.037 -0.099 0.000 0.620 88 A CB -0.553 18.396 19.000 -0.085 0.000 0.822 88 A HN 0.519 nan 8.150 nan 0.000 0.443 89 E N 0.238 120.404 120.200 -0.056 0.000 2.085 89 E HA -0.183 4.167 4.350 0.000 0.000 0.194 89 E C 1.957 178.535 176.600 -0.036 0.000 0.994 89 E CA 1.795 58.172 56.400 -0.039 0.000 0.801 89 E CB -0.229 29.462 29.700 -0.017 0.000 0.743 89 E HN 0.722 nan 8.360 nan 0.000 0.453 90 E N -0.662 119.528 120.200 -0.016 0.000 2.106 90 E HA -0.127 4.223 4.350 0.000 0.000 0.192 90 E C 2.129 178.651 176.600 -0.130 0.000 0.984 90 E CA 1.164 57.549 56.400 -0.025 0.000 0.806 90 E CB 0.067 29.852 29.700 0.142 0.000 0.750 90 E HN 0.143 nan 8.360 nan 0.000 0.458 91 V N 1.514 121.364 119.914 -0.107 0.000 2.358 91 V HA -0.260 3.860 4.120 0.000 0.000 0.246 91 V C 2.374 178.416 176.094 -0.086 0.000 1.047 91 V CA 1.726 63.960 62.300 -0.109 0.000 1.035 91 V CB -0.714 31.063 31.823 -0.076 0.000 0.658 91 V HN 0.287 nan 8.190 nan 0.000 0.452 92 A N -0.250 122.520 122.820 -0.084 0.000 1.873 92 A HA -0.261 4.059 4.320 0.000 0.000 0.218 92 A C 2.215 179.766 177.584 -0.056 0.000 1.193 92 A CA 2.000 53.988 52.037 -0.081 0.000 0.629 92 A CB -0.513 18.431 19.000 -0.093 0.000 0.826 92 A HN 0.560 nan 8.150 nan 0.000 0.447 93 E N -0.588 119.579 120.200 -0.055 0.000 2.038 93 E HA -0.220 4.130 4.350 0.000 0.000 0.195 93 E C 2.074 178.653 176.600 -0.035 0.000 1.000 93 E CA 1.485 57.860 56.400 -0.041 0.000 0.803 93 E CB -0.590 29.084 29.700 -0.043 0.000 0.750 93 E HN 0.569 nan 8.360 nan 0.000 0.448 94 L N 1.224 122.407 121.223 -0.068 0.000 2.013 94 L HA -0.201 4.139 4.340 0.000 0.000 0.212 94 L C 2.217 179.127 176.870 0.067 0.000 1.073 94 L CA 1.683 56.493 54.840 -0.050 0.000 0.753 94 L CB -0.452 41.524 42.059 -0.138 0.000 0.890 94 L HN 0.056 nan 8.230 nan 0.000 0.432 95 I N -1.200 119.422 120.570 0.087 0.000 2.233 95 I HA -0.280 3.890 4.170 0.000 0.000 0.243 95 I C 2.505 178.737 176.117 0.192 0.000 1.093 95 I CA 1.607 63.035 61.300 0.212 0.000 1.380 95 I CB -0.318 37.718 38.000 0.060 0.000 1.067 95 I HN 0.284 nan 8.210 nan 0.000 0.413 96 M N -0.009 119.639 119.600 0.080 0.000 2.080 96 M HA -0.192 4.288 4.480 0.000 0.000 0.260 96 M C 2.355 178.686 176.300 0.052 0.000 1.068 96 M CA 2.060 57.398 55.300 0.064 0.000 1.109 96 M CB -0.826 31.789 32.600 0.025 0.000 1.342 96 M HN 0.260 nan 8.290 nan 0.000 0.405 97 T N -0.177 114.389 114.554 0.019 0.000 2.732 97 T HA -0.048 4.303 4.350 0.000 0.000 0.261 97 T C 1.942 176.605 174.700 -0.062 0.000 1.040 97 T CA 0.977 63.067 62.100 -0.017 0.000 1.145 97 T CB -0.194 68.655 68.868 -0.032 0.000 0.866 97 T HN 0.332 nan 8.240 nan 0.000 0.427 98 R N -0.387 120.048 120.500 -0.109 0.000 2.153 98 R HA 0.113 4.453 4.340 0.000 0.000 0.218 98 R C 1.277 177.260 176.300 -0.528 0.000 1.072 98 R CA 0.934 56.816 56.100 -0.363 0.000 0.990 98 R CB -0.064 29.898 30.300 -0.563 0.000 0.889 98 R HN 0.396 nan 8.270 nan 0.000 0.452 99 F N -1.110 118.839 119.950 -0.002 0.000 2.728 99 F HA 0.349 4.876 4.527 0.000 0.000 0.314 99 F C 0.878 176.698 175.800 0.032 0.000 1.094 99 F CA 0.188 58.193 58.000 0.009 0.000 1.217 99 F CB 0.677 39.677 39.000 -0.001 0.000 1.056 99 F HN -0.081 nan 8.300 nan 0.000 0.577 100 A N 0.264 123.171 122.820 0.146 0.000 2.925 100 A HA -0.178 4.143 4.320 0.000 0.000 0.265 100 A C 0.081 177.755 177.584 0.150 0.000 1.419 100 A CA 0.389 52.494 52.037 0.113 0.000 0.807 100 A CB -2.601 16.452 19.000 0.088 0.000 1.043 100 A HN 0.038 nan 8.150 nan 0.000 0.600 101 V N 1.074 121.090 119.914 0.170 0.000 2.555 101 V HA 0.261 4.381 4.120 0.000 0.000 0.286 101 V C -0.324 175.857 176.094 0.145 0.000 1.044 101 V CA -0.225 62.178 62.300 0.172 0.000 1.026 101 V CB 1.236 33.150 31.823 0.150 0.000 0.981 101 V HN 0.453 nan 8.190 nan 0.000 0.480 102 P HA 0.053 nan 4.420 nan 0.000 0.245 102 P C -0.335 177.114 177.300 0.247 0.000 1.203 102 P CA 0.516 63.715 63.100 0.166 0.000 0.792 102 P CB 0.346 32.133 31.700 0.145 0.000 0.997 103 W N 1.519 122.843 121.300 0.041 0.000 3.571 103 W HA 0.490 5.150 4.660 0.000 0.000 0.294 103 W C -2.400 174.140 176.519 0.036 0.000 1.257 103 W CA -0.634 56.730 57.345 0.032 0.000 1.206 103 W CB 0.953 30.428 29.460 0.026 0.000 1.325 103 W HN -0.218 nan 8.180 nan 0.000 0.546 104 L N 2.416 123.040 121.223 -0.999 0.000 2.622 104 L HA 0.736 5.076 4.340 0.000 0.000 0.258 104 L C -1.326 174.725 176.870 -1.365 0.000 0.996 104 L CA -1.373 52.840 54.840 -1.045 0.000 0.858 104 L CB 1.935 43.756 42.059 -0.396 0.000 1.449 104 L HN 0.586 nan 8.230 nan 0.000 0.411 105 R N 1.589 121.552 120.500 -0.895 0.000 2.621 105 R HA 0.861 5.201 4.340 0.000 0.000 0.292 105 R C -1.752 174.400 176.300 -0.246 0.000 0.969 105 R CA -0.662 55.143 56.100 -0.491 0.000 0.887 105 R CB 1.615 31.766 30.300 -0.249 0.000 1.180 105 R HN 0.746 nan 8.270 nan 0.000 0.450 106 I N 3.971 124.437 120.570 -0.173 0.000 2.498 106 I HA 0.401 4.571 4.170 0.000 0.000 0.290 106 I C -0.533 175.537 176.117 -0.078 0.000 1.032 106 I CA -0.643 60.590 61.300 -0.112 0.000 1.073 106 I CB 1.830 39.763 38.000 -0.111 0.000 1.251 106 I HN 0.678 nan 8.210 nan 0.000 0.426 107 R N 6.010 126.478 120.500 -0.053 0.000 2.393 107 R HA 0.622 4.962 4.340 0.000 0.000 0.315 107 R C -1.957 174.319 176.300 -0.039 0.000 0.952 107 R CA -0.647 55.429 56.100 -0.039 0.000 0.842 107 R CB 1.557 31.841 30.300 -0.025 0.000 1.163 107 R HN 0.460 nan 8.270 nan 0.000 0.450 108 L N 3.782 124.980 121.223 -0.043 0.000 2.325 108 L HA 0.515 4.855 4.340 0.000 0.000 0.281 108 L C -1.228 175.620 176.870 -0.037 0.000 1.004 108 L CA 0.056 54.868 54.840 -0.047 0.000 0.823 108 L CB 2.229 44.248 42.059 -0.066 0.000 1.236 108 L HN 0.664 nan 8.230 nan 0.000 0.415 109 T N 3.955 118.493 114.554 -0.028 0.000 2.856 109 T HA 0.415 4.765 4.350 0.000 0.000 0.283 109 T C -0.628 174.063 174.700 -0.015 0.000 1.008 109 T CA -0.666 61.424 62.100 -0.017 0.000 0.997 109 T CB 1.609 70.472 68.868 -0.009 0.000 0.992 109 T HN 0.451 nan 8.240 nan 0.000 0.454 110 K N 3.615 124.011 120.400 -0.008 0.000 2.473 110 K HA 0.318 4.638 4.320 0.000 0.000 0.246 110 K C -1.793 174.816 176.600 0.014 0.000 1.011 110 K CA -2.467 53.821 56.287 0.002 0.000 0.984 110 K CB 0.993 33.493 32.500 0.001 0.000 1.250 110 K HN 0.197 nan 8.250 nan 0.000 0.454 111 P HA -0.126 nan 4.420 nan 0.000 0.216 111 P C 1.155 178.474 177.300 0.031 0.000 1.150 111 P CA 1.136 64.248 63.100 0.021 0.000 0.837 111 P CB 0.225 31.936 31.700 0.019 0.000 0.786 112 G N 0.350 109.175 108.800 0.042 0.000 2.448 112 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 112 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 112 G C 1.746 176.688 174.900 0.069 0.000 1.127 112 G CA 0.946 46.081 45.100 0.059 0.000 0.766 112 G HN 0.348 nan 8.290 nan 0.000 0.552 113 A N -0.063 122.794 122.820 0.061 0.000 1.882 113 A HA 0.010 4.330 4.320 0.000 0.000 0.220 113 A C 1.547 179.178 177.584 0.079 0.000 1.253 113 A CA 2.275 54.353 52.037 0.069 0.000 0.664 113 A CB -1.080 17.947 19.000 0.044 0.000 0.838 113 A HN 1.270 nan 8.150 nan 0.000 0.460 114 V N -4.611 115.338 119.914 0.058 0.000 2.588 114 V HA 0.580 4.700 4.120 0.000 0.000 0.304 114 V C -2.123 173.998 176.094 0.044 0.000 1.042 114 V CA -1.303 61.030 62.300 0.056 0.000 0.877 114 V CB 1.938 33.789 31.823 0.047 0.000 0.996 114 V HN 0.227 nan 8.190 nan 0.000 0.425 115 P HA -0.020 nan 4.420 nan 0.000 0.225 115 P C 0.878 178.192 177.300 0.024 0.000 1.156 115 P CA 0.963 64.083 63.100 0.032 0.000 0.787 115 P CB 0.378 32.094 31.700 0.027 0.000 0.802 116 Q N -0.278 119.536 119.800 0.022 0.000 2.482 116 Q HA 0.263 4.603 4.340 0.000 0.000 0.209 116 Q C 0.756 176.765 176.000 0.016 0.000 0.961 116 Q CA 0.287 56.100 55.803 0.017 0.000 0.945 116 Q CB -0.131 28.617 28.738 0.016 0.000 1.012 116 Q HN 0.212 nan 8.270 nan 0.000 0.515 117 A N -0.021 122.811 122.820 0.019 0.000 2.413 117 A HA 0.437 4.757 4.320 0.000 0.000 0.307 117 A C 0.236 177.830 177.584 0.016 0.000 1.087 117 A CA -0.693 51.354 52.037 0.016 0.000 0.750 117 A CB 1.251 20.262 19.000 0.018 0.000 1.296 117 A HN 0.092 nan 8.150 nan 0.000 0.423 118 K N 0.667 121.074 120.400 0.013 0.000 2.228 118 K HA 0.224 4.544 4.320 0.000 0.000 0.202 118 K C 0.678 177.286 176.600 0.013 0.000 1.051 118 K CA 1.418 57.712 56.287 0.012 0.000 0.960 118 K CB 0.021 32.526 32.500 0.009 0.000 0.743 118 K HN 1.030 nan 8.250 nan 0.000 0.458 119 G N -0.367 108.440 108.800 0.012 0.000 2.506 119 G HA2 0.406 4.366 3.960 0.000 0.000 0.292 119 G HA3 0.406 4.366 3.960 0.000 0.000 0.292 119 G C -1.675 173.231 174.900 0.010 0.000 1.425 119 G CA -0.341 44.766 45.100 0.012 0.000 0.788 119 G HN 0.227 nan 8.290 nan 0.000 0.490 120 V N -2.358 117.562 119.914 0.009 0.000 3.078 120 V HA 1.086 5.206 4.120 0.000 0.000 0.311 120 V C 0.264 176.356 176.094 -0.003 0.000 1.138 120 V CA 0.378 62.681 62.300 0.005 0.000 1.007 120 V CB 1.464 33.294 31.823 0.011 0.000 1.045 120 V HN 2.479 nan 8.190 nan 0.000 0.432 121 G N 0.780 109.575 108.800 -0.008 0.000 2.364 121 G HA2 0.704 4.664 3.960 0.000 0.000 0.286 121 G HA3 0.704 4.664 3.960 0.000 0.000 0.286 121 G C -1.048 173.839 174.900 -0.021 0.000 1.241 121 G CA 0.199 45.288 45.100 -0.018 0.000 0.887 121 G HN 2.121 nan 8.290 nan 0.000 0.484 122 V N -2.058 117.838 119.914 -0.029 0.000 3.040 122 V HA 0.902 5.022 4.120 0.000 0.000 0.312 122 V C -0.711 175.363 176.094 -0.034 0.000 1.115 122 V CA -1.173 61.109 62.300 -0.030 0.000 0.998 122 V CB 1.795 33.596 31.823 -0.037 0.000 1.042 122 V HN 0.818 nan 8.190 nan 0.000 0.433 123 I N 4.264 124.816 120.570 -0.030 0.000 2.447 123 I HA 0.644 4.814 4.170 0.000 0.000 0.287 123 I C -0.570 175.523 176.117 -0.041 0.000 1.023 123 I CA -0.563 60.716 61.300 -0.034 0.000 1.083 123 I CB 1.845 39.834 38.000 -0.019 0.000 1.245 123 I HN 0.834 nan 8.210 nan 0.000 0.434 124 I N 2.004 122.535 120.570 -0.065 0.000 2.828 124 I HA 0.660 4.830 4.170 0.000 0.000 0.302 124 I C -1.144 174.898 176.117 -0.125 0.000 1.101 124 I CA -0.606 60.649 61.300 -0.075 0.000 1.031 124 I CB 2.524 40.480 38.000 -0.074 0.000 1.231 124 I HN 0.486 nan 8.210 nan 0.000 0.427 125 E N 4.531 124.662 120.200 -0.116 0.000 2.210 125 E HA 0.578 4.928 4.350 0.000 0.000 0.266 125 E C -1.240 175.243 176.600 -0.194 0.000 0.883 125 E CA -1.047 55.224 56.400 -0.215 0.000 0.761 125 E CB 2.245 31.920 29.700 -0.042 0.000 1.156 125 E HN 0.434 nan 8.360 nan 0.000 0.412 126 R N 0.970 121.275 120.500 -0.324 0.000 2.795 126 R HA 0.841 5.181 4.340 0.000 0.000 0.275 126 R C -1.098 175.105 176.300 -0.162 0.000 0.981 126 R CA -1.005 54.988 56.100 -0.179 0.000 0.917 126 R CB 2.179 32.394 30.300 -0.142 0.000 1.202 126 R HN 0.597 nan 8.270 nan 0.000 0.469 127 A N 1.481 124.298 122.820 -0.004 0.000 2.594 127 A HA 0.734 5.054 4.320 0.000 0.000 0.295 127 A C -1.050 176.577 177.584 0.070 0.000 1.071 127 A CA -0.674 51.419 52.037 0.095 0.000 0.685 127 A CB 2.233 21.381 19.000 0.247 0.000 1.285 127 A HN 0.671 nan 8.150 nan 0.000 0.405 128 R N 0.000 120.547 120.500 0.078 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.132 56.100 0.054 0.000 0.921 128 R CB 0.000 30.326 30.300 0.044 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535