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 2z5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVKTISRTI ESXXXXXQPT LDVIATLPAD DRSKKIPISL VVGFKQEXXX DATA SEQUENCE XXSSSLSCYY YAIPLMRXXX XXXXXXXSNV VGIPLLDTKD DRIRDMARHM DATA SEQUENCE ATIISERFNR PCYVTWSSLP SEDPSMLVAN HLYILKKCLD LLKTELG 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 3.722 124.943 121.223 -0.003 0.000 2.418 2 L HA 0.184 4.525 4.340 0.000 0.000 0.218 2 L C 0.325 177.193 176.870 -0.003 0.000 1.125 2 L CA 0.244 55.083 54.840 -0.001 0.000 0.835 2 L CB 0.106 42.167 42.059 0.002 0.000 0.953 2 L HN 0.600 nan 8.230 nan 0.000 0.454 3 V N -3.068 116.843 119.914 -0.006 0.000 3.040 3 V HA 0.695 4.815 4.120 0.000 0.000 0.312 3 V C -0.789 175.297 176.094 -0.013 0.000 1.115 3 V CA -0.824 61.471 62.300 -0.008 0.000 0.998 3 V CB 2.048 33.868 31.823 -0.006 0.000 1.042 3 V HN 0.101 nan 8.190 nan 0.000 0.433 4 K N 0.761 121.151 120.400 -0.016 0.000 2.532 4 K HA 0.645 4.965 4.320 0.000 0.000 0.265 4 K C -1.111 175.477 176.600 -0.020 0.000 0.948 4 K CA 0.002 56.278 56.287 -0.018 0.000 0.842 4 K CB 2.064 34.553 32.500 -0.018 0.000 1.392 4 K HN 1.109 nan 8.250 nan 0.000 0.436 5 T N 0.867 115.409 114.554 -0.020 0.000 2.856 5 T HA 0.691 5.041 4.350 0.000 0.000 0.283 5 T C 0.171 174.859 174.700 -0.021 0.000 1.008 5 T CA -0.850 61.238 62.100 -0.021 0.000 0.997 5 T CB 0.436 69.292 68.868 -0.021 0.000 0.992 5 T HN 0.626 nan 8.240 nan 0.000 0.454 6 I N 0.201 120.757 120.570 -0.022 0.000 2.740 6 I HA 0.795 4.965 4.170 0.000 0.000 0.303 6 I C -0.620 175.484 176.117 -0.021 0.000 1.044 6 I CA -0.972 60.315 61.300 -0.021 0.000 1.064 6 I CB 2.493 40.480 38.000 -0.023 0.000 1.249 6 I HN 0.494 nan 8.210 nan 0.000 0.433 7 S N 4.209 119.898 115.700 -0.019 0.000 2.478 7 S HA 0.663 5.134 4.470 0.000 0.000 0.312 7 S C -0.578 174.013 174.600 -0.015 0.000 1.094 7 S CA -0.799 57.389 58.200 -0.020 0.000 1.081 7 S CB 1.100 64.287 63.200 -0.020 0.000 1.007 7 S HN 0.488 nan 8.310 nan 0.000 0.475 8 R N 1.610 122.101 120.500 -0.015 0.000 2.651 8 R HA 0.496 4.836 4.340 0.000 0.000 0.278 8 R C -0.758 175.541 176.300 -0.003 0.000 1.010 8 R CA -0.660 55.436 56.100 -0.007 0.000 0.896 8 R CB 1.779 32.075 30.300 -0.007 0.000 1.211 8 R HN 0.757 nan 8.270 nan 0.000 0.456 9 T N -0.707 113.851 114.554 0.007 0.000 2.794 9 T HA 0.617 4.967 4.350 0.000 0.000 0.280 9 T C 0.396 175.113 174.700 0.030 0.000 0.987 9 T CA -0.834 61.277 62.100 0.019 0.000 0.993 9 T CB 0.824 69.704 68.868 0.021 0.000 0.939 9 T HN 0.555 nan 8.240 nan 0.000 0.449 10 I N 1.104 121.702 120.570 0.045 0.000 2.362 10 I HA 0.613 4.783 4.170 0.000 0.000 0.289 10 I C -0.027 176.148 176.117 0.097 0.000 0.994 10 I CA -0.415 60.919 61.300 0.057 0.000 1.158 10 I CB 1.171 39.192 38.000 0.035 0.000 1.315 10 I HN 0.545 nan 8.210 nan 0.000 0.451 11 E N 3.870 124.123 120.200 0.089 0.000 3.751 11 E HA 0.442 4.792 4.350 0.000 0.000 0.281 11 E C 0.441 177.118 176.600 0.129 0.000 1.086 11 E CA -0.500 55.956 56.400 0.094 0.000 1.579 11 E CB 0.503 30.239 29.700 0.061 0.000 1.666 11 E HN 0.863 nan 8.360 nan 0.000 0.655 19 P HA 0.119 nan 4.420 nan 0.000 0.275 19 P C -0.704 176.669 177.300 0.122 0.000 1.228 19 P CA -0.196 62.854 63.100 -0.083 0.000 0.786 19 P CB 0.780 32.275 31.700 -0.342 0.000 0.927 20 T N 2.808 117.425 114.554 0.106 0.000 2.884 20 T HA 0.325 4.675 4.350 0.000 0.000 0.298 20 T C 0.434 175.267 174.700 0.222 0.000 0.998 20 T CA -0.092 62.099 62.100 0.152 0.000 1.124 20 T CB 0.093 69.015 68.868 0.090 0.000 0.931 20 T HN 0.215 nan 8.240 nan 0.000 0.531 21 L N 2.548 123.892 121.223 0.202 0.000 2.334 21 L HA 0.580 4.920 4.340 0.000 0.000 0.273 21 L C -0.097 176.813 176.870 0.067 0.000 1.013 21 L CA -1.033 53.910 54.840 0.171 0.000 0.816 21 L CB 1.559 43.718 42.059 0.167 0.000 1.278 21 L HN 0.491 nan 8.230 nan 0.000 0.431 22 D N 1.371 121.771 120.400 0.001 0.000 2.308 22 D HA 0.564 5.204 4.640 0.000 0.000 0.242 22 D C -1.261 174.992 176.300 -0.079 0.000 1.059 22 D CA -0.149 53.828 54.000 -0.037 0.000 0.830 22 D CB 2.036 42.803 40.800 -0.055 0.000 1.161 22 D HN 0.092 nan 8.370 nan 0.000 0.494 23 V N 4.771 124.654 119.914 -0.051 0.000 2.638 23 V HA 0.498 4.618 4.120 0.000 0.000 0.306 23 V C -0.102 175.966 176.094 -0.043 0.000 1.052 23 V CA -0.717 61.553 62.300 -0.051 0.000 0.885 23 V CB 1.878 33.685 31.823 -0.026 0.000 0.999 23 V HN 0.488 nan 8.190 nan 0.000 0.424 24 I N 3.728 124.271 120.570 -0.045 0.000 2.418 24 I HA 0.784 4.954 4.170 0.000 0.000 0.287 24 I C 0.054 176.160 176.117 -0.018 0.000 1.008 24 I CA -0.467 60.814 61.300 -0.033 0.000 1.104 24 I CB 1.913 39.889 38.000 -0.040 0.000 1.264 24 I HN 0.700 nan 8.210 nan 0.000 0.438 25 A N 4.130 126.941 122.820 -0.015 0.000 2.356 25 A HA 0.795 5.115 4.320 0.000 0.000 0.310 25 A C -0.479 177.098 177.584 -0.011 0.000 1.075 25 A CA -0.490 51.543 52.037 -0.007 0.000 0.746 25 A CB 1.197 20.186 19.000 -0.020 0.000 1.221 25 A HN 0.579 nan 8.150 nan 0.000 0.443 26 T N 3.289 117.845 114.554 0.002 0.000 2.758 26 T HA 0.622 4.972 4.350 0.000 0.000 0.285 26 T C -0.422 174.275 174.700 -0.005 0.000 0.981 26 T CA -0.014 62.084 62.100 -0.004 0.000 0.965 26 T CB 0.171 69.038 68.868 -0.001 0.000 0.927 26 T HN 0.469 nan 8.240 nan 0.000 0.448 27 L N 4.775 125.985 121.223 -0.021 0.000 2.388 27 L HA 0.516 4.856 4.340 0.000 0.000 0.264 27 L C -2.357 174.496 176.870 -0.029 0.000 0.998 27 L CA -2.895 51.922 54.840 -0.038 0.000 0.817 27 L CB 2.573 44.591 42.059 -0.068 0.000 1.338 27 L HN 0.333 nan 8.230 nan 0.000 0.414 28 P HA -0.014 nan 4.420 nan 0.000 0.264 28 P C 0.056 177.341 177.300 -0.026 0.000 1.193 28 P CA 0.016 63.105 63.100 -0.018 0.000 0.763 28 P CB 1.187 32.879 31.700 -0.013 0.000 0.810 29 A N 3.526 126.336 122.820 -0.017 0.000 2.014 29 A HA -0.048 4.273 4.320 0.000 0.000 0.218 29 A C 0.718 178.293 177.584 -0.014 0.000 1.163 29 A CA 1.064 53.091 52.037 -0.017 0.000 0.652 29 A CB -0.476 18.518 19.000 -0.011 0.000 0.808 29 A HN 0.653 nan 8.150 nan 0.000 0.449 30 D N 0.480 120.875 120.400 -0.009 0.000 2.502 30 D HA 0.387 5.027 4.640 0.000 0.000 0.249 30 D C -1.800 174.499 176.300 -0.001 0.000 1.092 30 D CA -0.606 53.392 54.000 -0.003 0.000 0.839 30 D CB 1.401 42.202 40.800 0.001 0.000 1.264 30 D HN 0.312 nan 8.370 nan 0.000 0.511 31 D N 1.752 122.152 120.400 0.001 0.000 2.686 31 D HA 0.320 4.960 4.640 0.000 0.000 0.249 31 D C -0.186 176.129 176.300 0.024 0.000 1.260 31 D CA -0.578 53.426 54.000 0.008 0.000 0.910 31 D CB 2.190 42.984 40.800 -0.011 0.000 1.323 31 D HN 0.233 nan 8.370 nan 0.000 0.561 32 R N 0.848 121.366 120.500 0.031 0.000 3.149 32 R HA 0.537 4.877 4.340 0.000 0.000 0.213 32 R C -0.169 176.165 176.300 0.058 0.000 1.639 32 R CA -0.952 55.175 56.100 0.044 0.000 0.930 32 R CB 0.533 30.853 30.300 0.034 0.000 2.313 32 R HN 0.320 nan 8.270 nan 0.000 0.533 33 S N 1.063 116.797 115.700 0.057 0.000 2.474 33 S HA 0.363 4.833 4.470 0.000 0.000 0.320 33 S C -0.195 174.434 174.600 0.048 0.000 1.067 33 S CA -0.487 57.752 58.200 0.065 0.000 1.127 33 S CB 1.040 64.276 63.200 0.060 0.000 0.971 33 S HN 0.274 nan 8.310 nan 0.000 0.472 34 K N 1.914 122.344 120.400 0.050 0.000 1.667 34 K HA 0.387 4.707 4.320 0.000 0.000 0.287 34 K C 0.779 177.408 176.600 0.048 0.000 0.799 34 K CA -0.581 55.731 56.287 0.042 0.000 0.408 34 K CB 0.040 32.561 32.500 0.035 0.000 2.856 34 K HN 0.272 nan 8.250 nan 0.000 1.006 35 K N 0.531 120.959 120.400 0.047 0.000 2.262 35 K HA 0.320 4.640 4.320 0.000 0.000 0.200 35 K C 0.403 177.045 176.600 0.070 0.000 1.049 35 K CA 0.291 56.611 56.287 0.055 0.000 0.979 35 K CB 0.244 32.771 32.500 0.045 0.000 0.773 35 K HN 0.246 nan 8.250 nan 0.000 0.474 36 I N 3.690 124.296 120.570 0.060 0.000 2.396 36 I HA 0.106 4.276 4.170 0.000 0.000 0.289 36 I C -2.247 173.923 176.117 0.088 0.000 1.056 36 I CA -2.341 58.998 61.300 0.065 0.000 1.365 36 I CB 0.933 38.956 38.000 0.039 0.000 1.407 36 I HN -0.043 nan 8.210 nan 0.000 0.509 37 P HA 0.243 nan 4.420 nan 0.000 0.274 37 P C -0.472 176.921 177.300 0.156 0.000 1.231 37 P CA -0.224 62.997 63.100 0.201 0.000 0.790 37 P CB 0.724 32.663 31.700 0.398 0.000 0.951 38 I N 1.102 121.763 120.570 0.151 0.000 2.396 38 I HA 0.171 4.341 4.170 0.000 0.000 0.292 38 I C 0.351 176.591 176.117 0.206 0.000 0.999 38 I CA 0.206 61.572 61.300 0.110 0.000 1.310 38 I CB 0.793 38.822 38.000 0.048 0.000 1.404 38 I HN 0.202 nan 8.210 nan 0.000 0.496 39 S N 6.745 122.540 115.700 0.158 0.000 2.473 39 S HA 0.620 5.090 4.470 0.000 0.000 0.307 39 S C -0.827 173.854 174.600 0.135 0.000 1.094 39 S CA -0.492 57.829 58.200 0.201 0.000 1.070 39 S CB 1.636 64.913 63.200 0.129 0.000 1.019 39 S HN 0.368 nan 8.310 nan 0.000 0.480 40 L N 4.469 125.790 121.223 0.165 0.000 2.381 40 L HA 0.697 5.037 4.340 0.000 0.000 0.274 40 L C -1.330 175.603 176.870 0.105 0.000 0.988 40 L CA -0.473 54.430 54.840 0.105 0.000 0.824 40 L CB 1.577 43.695 42.059 0.098 0.000 1.263 40 L HN 0.434 nan 8.230 nan 0.000 0.410 41 V N 5.737 125.671 119.914 0.034 0.000 2.398 41 V HA 0.703 4.823 4.120 0.000 0.000 0.286 41 V C -0.473 175.568 176.094 -0.089 0.000 1.026 41 V CA -0.582 61.705 62.300 -0.021 0.000 0.868 41 V CB 1.565 33.355 31.823 -0.056 0.000 0.982 41 V HN 0.614 nan 8.190 nan 0.000 0.443 42 V N 4.158 123.967 119.914 -0.174 0.000 2.841 42 V HA 1.047 5.167 4.120 0.000 0.000 0.310 42 V C -0.015 175.574 176.094 -0.843 0.000 1.090 42 V CA 0.558 62.678 62.300 -0.301 0.000 0.930 42 V CB 2.012 33.781 31.823 -0.090 0.000 1.014 42 V HN 1.092 nan 8.190 nan 0.000 0.425 43 G N 3.777 112.067 108.800 -0.849 0.000 2.550 43 G HA2 0.580 4.540 3.960 0.000 0.000 0.293 43 G HA3 0.580 4.540 3.960 0.000 0.000 0.293 43 G C -1.570 172.997 174.900 -0.554 0.000 1.402 43 G CA -0.756 43.595 45.100 -1.248 0.000 0.784 43 G HN 0.539 nan 8.290 nan 0.000 0.482 44 F N 0.613 120.442 119.950 -0.201 0.000 2.406 44 F HA 0.567 5.094 4.527 0.000 0.000 0.327 44 F C 0.936 176.709 175.800 -0.045 0.000 1.153 44 F CA -0.529 57.465 58.000 -0.011 0.000 1.218 44 F CB 1.184 40.240 39.000 0.092 0.000 1.215 44 F HN 0.247 nan 8.300 nan 0.000 0.570 45 K N 1.370 121.893 120.400 0.205 0.000 2.207 45 K HA 0.388 4.708 4.320 0.000 0.000 0.255 45 K C -1.163 175.487 176.600 0.083 0.000 0.941 45 K CA -0.745 55.599 56.287 0.095 0.000 0.825 45 K CB 1.638 34.178 32.500 0.067 0.000 1.119 45 K HN 0.732 nan 8.250 nan 0.000 0.430 46 Q N 3.236 123.069 119.800 0.054 0.000 2.312 46 Q HA 0.235 4.575 4.340 0.000 0.000 0.263 46 Q C -1.516 174.498 176.000 0.024 0.000 0.995 46 Q CA -0.179 55.647 55.803 0.038 0.000 0.853 46 Q CB 1.059 29.820 28.738 0.038 0.000 1.300 46 Q HN 0.803 nan 8.270 nan 0.000 0.448 54 S N 2.399 118.084 115.700 -0.026 0.000 2.593 54 S HA 0.663 5.133 4.470 0.000 0.000 0.269 54 S C 0.007 174.587 174.600 -0.032 0.000 1.334 54 S CA -0.202 57.978 58.200 -0.033 0.000 1.015 54 S CB 1.046 64.203 63.200 -0.072 0.000 0.912 54 S HN 0.533 nan 8.310 nan 0.000 0.541 55 S N 1.281 116.969 115.700 -0.020 0.000 2.525 55 S HA 0.369 4.840 4.470 0.000 0.000 0.290 55 S C -0.321 174.269 174.600 -0.018 0.000 1.152 55 S CA -0.690 57.507 58.200 -0.006 0.000 1.072 55 S CB 0.712 63.929 63.200 0.028 0.000 1.027 55 S HN 0.598 nan 8.310 nan 0.000 0.500 56 L N 3.135 124.348 121.223 -0.016 0.000 2.363 56 L HA 0.214 4.554 4.340 0.000 0.000 0.286 56 L C 0.798 177.702 176.870 0.056 0.000 1.106 56 L CA 0.013 54.847 54.840 -0.009 0.000 0.859 56 L CB 0.280 42.310 42.059 -0.049 0.000 1.223 56 L HN 0.682 nan 8.230 nan 0.000 0.446 57 S N 2.869 118.640 115.700 0.119 0.000 2.421 57 S HA 0.021 4.491 4.470 0.000 0.000 0.224 57 S C 0.174 174.882 174.600 0.179 0.000 1.035 57 S CA 0.098 58.399 58.200 0.168 0.000 0.953 57 S CB 0.129 63.489 63.200 0.267 0.000 0.810 57 S HN 0.758 nan 8.310 nan 0.000 0.497 58 C N 0.696 120.134 119.300 0.230 0.000 2.985 58 C HA 0.642 5.102 4.460 0.000 0.000 0.332 58 C C -2.267 172.931 174.990 0.347 0.000 1.164 58 C CA -0.883 58.290 59.018 0.258 0.000 1.347 58 C CB 1.059 28.952 27.740 0.255 0.000 1.764 58 C HN 0.440 nan 8.230 nan 0.000 0.489 59 Y N 4.487 124.890 120.300 0.172 0.000 2.332 59 Y HA 0.635 5.185 4.550 0.000 0.000 0.326 59 Y C -1.394 174.623 175.900 0.194 0.000 0.978 59 Y CA -0.952 57.256 58.100 0.181 0.000 1.205 59 Y CB 0.829 39.366 38.460 0.129 0.000 1.131 59 Y HN 0.759 nan 8.280 nan 0.000 0.462 60 Y N 5.932 126.268 120.300 0.060 0.000 2.409 60 Y HA 0.463 5.014 4.550 0.001 0.000 0.343 60 Y C -1.652 174.177 175.900 -0.118 0.000 0.973 60 Y CA -1.016 57.069 58.100 -0.025 0.000 1.064 60 Y CB 1.310 39.784 38.460 0.022 0.000 1.207 60 Y HN 0.581 nan 8.280 nan 0.000 0.452 61 Y N 3.745 123.854 120.300 -0.318 0.000 2.393 61 Y HA 0.815 5.365 4.550 0.000 0.000 0.341 61 Y C -1.243 174.557 175.900 -0.166 0.000 0.988 61 Y CA -0.963 56.898 58.100 -0.398 0.000 1.078 61 Y CB 1.243 39.356 38.460 -0.578 0.000 1.203 61 Y HN 0.702 nan 8.280 nan 0.000 0.453 62 A N 6.493 128.840 122.820 -0.788 0.000 2.556 62 A HA 0.844 5.164 4.320 0.000 0.000 0.294 62 A C -2.014 175.078 177.584 -0.819 0.000 1.091 62 A CA -0.773 50.884 52.037 -0.634 0.000 0.704 62 A CB 1.498 20.371 19.000 -0.212 0.000 1.300 62 A HN 0.879 nan 8.150 nan 0.000 0.406 63 I N 0.821 121.088 120.570 -0.505 0.000 2.787 63 I HA 0.496 4.666 4.170 0.000 0.000 0.294 63 I C -2.930 173.097 176.117 -0.150 0.000 1.365 63 I CA -2.447 58.660 61.300 -0.322 0.000 1.029 63 I CB 2.883 40.706 38.000 -0.296 0.000 1.313 63 I HN 0.388 nan 8.210 nan 0.000 0.431 64 P HA 0.011 nan 4.420 nan 0.000 0.267 64 P C 0.313 177.592 177.300 -0.034 0.000 1.205 64 P CA -0.193 62.878 63.100 -0.048 0.000 0.765 64 P CB 0.528 32.213 31.700 -0.026 0.000 0.828 65 L N 3.196 124.403 121.223 -0.027 0.000 2.109 65 L HA 0.022 4.362 4.340 0.000 0.000 0.207 65 L C 0.994 177.861 176.870 -0.006 0.000 1.086 65 L CA 2.103 56.934 54.840 -0.014 0.000 0.760 65 L CB -0.567 41.485 42.059 -0.012 0.000 0.910 65 L HN 0.411 nan 8.230 nan 0.000 0.437 66 M N -1.486 118.110 119.600 -0.007 0.000 2.341 66 M HA 0.382 4.862 4.480 0.000 0.000 0.221 66 M C 0.047 176.347 176.300 0.000 0.000 0.772 66 M CA -0.606 54.692 55.300 -0.002 0.000 1.742 66 M CB 0.559 33.156 32.600 -0.004 0.000 1.160 66 M HN -0.157 nan 8.290 nan 0.000 0.870 79 N N 3.192 121.881 118.700 -0.019 0.000 2.457 79 N HA 0.570 5.310 4.740 0.000 0.000 0.250 79 N C -1.186 174.309 175.510 -0.025 0.000 0.982 79 N CA -0.187 52.852 53.050 -0.019 0.000 0.941 79 N CB 1.470 39.949 38.487 -0.013 0.000 1.120 79 N HN 0.418 nan 8.380 nan 0.000 0.505 80 V N 3.616 123.512 119.914 -0.030 0.000 2.435 80 V HA 0.423 4.543 4.120 0.000 0.000 0.290 80 V C -0.271 175.800 176.094 -0.038 0.000 1.030 80 V CA -0.835 61.439 62.300 -0.045 0.000 0.881 80 V CB 1.672 33.464 31.823 -0.052 0.000 0.983 80 V HN 0.417 nan 8.190 nan 0.000 0.445 81 V N 5.083 124.965 119.914 -0.053 0.000 2.547 81 V HA 0.994 5.114 4.120 0.000 0.000 0.299 81 V C 0.278 176.336 176.094 -0.059 0.000 1.040 81 V CA 0.388 62.667 62.300 -0.035 0.000 0.913 81 V CB 1.516 33.326 31.823 -0.022 0.000 0.992 81 V HN 0.997 nan 8.190 nan 0.000 0.449 82 G N 5.074 113.877 108.800 0.006 0.000 2.660 82 G HA2 0.753 4.713 3.960 0.000 0.000 0.294 82 G HA3 0.753 4.713 3.960 0.000 0.000 0.294 82 G C -1.872 173.046 174.900 0.030 0.000 1.369 82 G CA -0.576 44.554 45.100 0.051 0.000 0.912 82 G HN 0.950 nan 8.290 nan 0.000 0.479 83 I N 0.911 121.353 120.570 -0.213 0.000 2.841 83 I HA 0.479 4.649 4.170 0.000 0.000 0.298 83 I C -2.434 173.045 176.117 -1.064 0.000 1.304 83 I CA -2.590 58.444 61.300 -0.443 0.000 1.019 83 I CB 3.601 41.495 38.000 -0.177 0.000 1.282 83 I HN 0.257 nan 8.210 nan 0.000 0.432 84 P HA 0.148 nan 4.420 nan 0.000 0.271 84 P C 0.173 177.286 177.300 -0.311 0.000 1.226 84 P CA 0.086 62.772 63.100 -0.690 0.000 0.765 84 P CB 0.767 32.332 31.700 -0.225 0.000 0.835 85 L N 2.420 123.513 121.223 -0.216 0.000 2.202 85 L HA 0.115 4.455 4.340 0.000 0.000 0.205 85 L C 1.086 177.995 176.870 0.065 0.000 1.083 85 L CA 0.804 55.600 54.840 -0.072 0.000 0.790 85 L CB -0.098 41.895 42.059 -0.109 0.000 0.942 85 L HN 0.287 nan 8.230 nan 0.000 0.452 86 L N 0.540 121.851 121.223 0.145 0.000 2.345 86 L HA 0.424 4.765 4.340 0.000 0.000 0.274 86 L C -0.672 176.270 176.870 0.121 0.000 0.999 86 L CA -0.338 54.587 54.840 0.141 0.000 0.849 86 L CB 0.955 43.124 42.059 0.184 0.000 1.220 86 L HN -0.143 nan 8.230 nan 0.000 0.422 87 D N 1.880 122.325 120.400 0.075 0.000 2.344 87 D HA 0.342 4.982 4.640 0.000 0.000 0.244 87 D C -0.570 175.783 176.300 0.088 0.000 1.134 87 D CA 0.226 54.273 54.000 0.078 0.000 0.930 87 D CB 1.504 42.331 40.800 0.045 0.000 1.175 87 D HN 0.546 nan 8.370 nan 0.000 0.437 88 T N 0.429 115.037 114.554 0.091 0.000 2.908 88 T HA 0.331 4.681 4.350 0.000 0.000 0.290 88 T C 0.804 175.536 174.700 0.054 0.000 1.034 88 T CA -0.604 61.541 62.100 0.075 0.000 1.010 88 T CB 1.052 69.970 68.868 0.084 0.000 1.068 88 T HN 0.271 nan 8.240 nan 0.000 0.481 89 K N 1.203 121.629 120.400 0.043 0.000 2.296 89 K HA 0.075 4.395 4.320 0.000 0.000 0.200 89 K C 0.332 176.947 176.600 0.025 0.000 1.048 89 K CA 0.207 56.513 56.287 0.031 0.000 0.966 89 K CB 0.212 32.729 32.500 0.028 0.000 0.754 89 K HN 0.474 nan 8.250 nan 0.000 0.466 90 D N 1.506 121.922 120.400 0.027 0.000 2.344 90 D HA -0.033 4.607 4.640 0.000 0.000 0.253 90 D C 0.078 176.376 176.300 -0.002 0.000 1.255 90 D CA 0.077 54.086 54.000 0.014 0.000 0.894 90 D CB 0.796 41.608 40.800 0.020 0.000 1.067 90 D HN 0.004 nan 8.370 nan 0.000 0.492 91 D N 3.420 123.814 120.400 -0.010 0.000 2.190 91 D HA -0.170 4.470 4.640 0.000 0.000 0.200 91 D C 1.839 178.108 176.300 -0.051 0.000 0.992 91 D CA 0.999 54.983 54.000 -0.028 0.000 0.854 91 D CB 0.158 40.941 40.800 -0.028 0.000 0.936 91 D HN 0.498 nan 8.370 nan 0.000 0.462 92 R N 0.008 120.480 120.500 -0.046 0.000 2.081 92 R HA -0.004 4.336 4.340 0.000 0.000 0.235 92 R C 2.495 178.718 176.300 -0.128 0.000 1.131 92 R CA 0.745 56.809 56.100 -0.060 0.000 0.960 92 R CB -0.209 30.069 30.300 -0.038 0.000 0.856 92 R HN 0.254 nan 8.270 nan 0.000 0.436 93 I N 0.036 120.521 120.570 -0.142 0.000 2.193 93 I HA -0.213 3.957 4.170 0.000 0.000 0.240 93 I C 2.748 178.775 176.117 -0.150 0.000 1.084 93 I CA 0.999 62.160 61.300 -0.230 0.000 1.365 93 I CB -0.283 37.654 38.000 -0.104 0.000 1.064 93 I HN 0.101 nan 8.210 nan 0.000 0.410 94 R N 0.997 121.460 120.500 -0.061 0.000 2.096 94 R HA -0.223 4.117 4.340 0.000 0.000 0.240 94 R C 1.927 178.134 176.300 -0.155 0.000 1.139 94 R CA 2.173 58.253 56.100 -0.034 0.000 0.952 94 R CB -0.250 30.060 30.300 0.017 0.000 0.854 94 R HN 0.308 nan 8.270 nan 0.000 0.436 95 D N 0.218 120.517 120.400 -0.168 0.000 2.116 95 D HA -0.229 4.411 4.640 0.000 0.000 0.193 95 D C 1.719 177.886 176.300 -0.222 0.000 0.998 95 D CA 1.554 55.391 54.000 -0.271 0.000 0.836 95 D CB -0.234 40.476 40.800 -0.150 0.000 0.951 95 D HN 0.175 nan 8.370 nan 0.000 0.449 96 M N 0.891 120.443 119.600 -0.080 0.000 2.086 96 M HA -0.055 4.425 4.480 0.000 0.000 0.261 96 M C 1.905 178.100 176.300 -0.176 0.000 1.067 96 M CA 1.758 56.949 55.300 -0.182 0.000 1.116 96 M CB -0.585 31.723 32.600 -0.487 0.000 1.348 96 M HN -0.025 nan 8.290 nan 0.000 0.407 97 A N -0.059 122.665 122.820 -0.161 0.000 1.902 97 A HA -0.176 4.144 4.320 0.000 0.000 0.217 97 A C 2.370 179.724 177.584 -0.383 0.000 1.181 97 A CA 1.968 53.958 52.037 -0.080 0.000 0.623 97 A CB -0.803 18.256 19.000 0.099 0.000 0.818 97 A HN 0.634 nan 8.150 nan 0.000 0.443 98 R N -1.021 119.018 120.500 -0.769 0.000 2.070 98 R HA -0.186 4.154 4.340 0.000 0.000 0.233 98 R C 2.066 178.052 176.300 -0.524 0.000 1.137 98 R CA 2.010 57.362 56.100 -1.247 0.000 0.945 98 R CB -0.562 29.138 30.300 -1.000 0.000 0.845 98 R HN 0.749 nan 8.270 nan 0.000 0.430 99 H N -0.590 118.329 119.070 -0.251 0.000 2.319 99 H HA -0.179 4.377 4.556 0.000 0.000 0.299 99 H C 2.135 177.402 175.328 -0.102 0.000 1.092 99 H CA 1.700 57.680 56.048 -0.113 0.000 1.302 99 H CB -0.051 29.722 29.762 0.018 0.000 1.373 99 H HN 0.185 nan 8.280 nan 0.000 0.497 100 M N 0.817 120.430 119.600 0.021 0.000 2.065 100 M HA -0.167 4.313 4.480 0.000 0.000 0.259 100 M C 2.444 178.761 176.300 0.028 0.000 1.069 100 M CA 1.891 57.208 55.300 0.027 0.000 1.110 100 M CB -0.399 32.231 32.600 0.050 0.000 1.328 100 M HN 0.272 nan 8.290 nan 0.000 0.405 101 A N -1.444 121.374 122.820 -0.004 0.000 1.877 101 A HA -0.156 4.164 4.320 0.000 0.000 0.216 101 A C 2.201 179.780 177.584 -0.008 0.000 1.186 101 A CA 2.362 54.411 52.037 0.021 0.000 0.620 101 A CB -1.424 17.623 19.000 0.080 0.000 0.822 101 A HN 0.596 nan 8.150 nan 0.000 0.443 102 T N 0.276 114.811 114.554 -0.032 0.000 2.737 102 T HA -0.079 4.271 4.350 0.000 0.000 0.265 102 T C 1.802 176.493 174.700 -0.015 0.000 1.038 102 T CA 1.588 63.673 62.100 -0.023 0.000 1.144 102 T CB -0.399 68.462 68.868 -0.012 0.000 0.866 102 T HN 0.402 nan 8.240 nan 0.000 0.434 103 I N 0.502 121.072 120.570 -0.001 0.000 2.252 103 I HA -0.083 4.087 4.170 0.000 0.000 0.245 103 I C 2.201 178.308 176.117 -0.017 0.000 1.102 103 I CA 1.096 62.384 61.300 -0.020 0.000 1.385 103 I CB -0.376 37.611 38.000 -0.022 0.000 1.064 103 I HN 0.196 nan 8.210 nan 0.000 0.414 104 I N -0.288 120.311 120.570 0.049 0.000 2.179 104 I HA -0.327 3.844 4.170 0.000 0.000 0.242 104 I C 2.765 178.974 176.117 0.154 0.000 1.088 104 I CA 1.476 62.875 61.300 0.164 0.000 1.357 104 I CB -0.407 37.714 38.000 0.202 0.000 1.051 104 I HN 0.200 nan 8.210 nan 0.000 0.409 105 S N 0.368 116.103 115.700 0.059 0.000 2.356 105 S HA -0.229 4.241 4.470 0.000 0.000 0.223 105 S C 1.918 176.515 174.600 -0.006 0.000 1.032 105 S CA 1.699 59.911 58.200 0.020 0.000 1.005 105 S CB -0.217 62.945 63.200 -0.063 0.000 0.867 105 S HN 0.416 nan 8.310 nan 0.000 0.449 106 E N 0.166 120.340 120.200 -0.043 0.000 2.038 106 E HA -0.189 4.161 4.350 0.000 0.000 0.195 106 E C 2.383 178.901 176.600 -0.137 0.000 1.000 106 E CA 1.239 57.595 56.400 -0.074 0.000 0.803 106 E CB -0.188 29.467 29.700 -0.074 0.000 0.750 106 E HN 0.229 nan 8.360 nan 0.000 0.448 107 R N 0.262 120.619 120.500 -0.239 0.000 2.105 107 R HA -0.125 4.215 4.340 0.000 0.000 0.239 107 R C 1.195 177.094 176.300 -0.669 0.000 1.135 107 R CA 1.531 57.300 56.100 -0.552 0.000 0.967 107 R CB -0.225 29.566 30.300 -0.848 0.000 0.861 107 R HN 0.153 nan 8.270 nan 0.000 0.442 108 F N -0.649 119.294 119.950 -0.011 0.000 2.706 108 F HA 0.328 4.855 4.527 -0.000 0.000 0.313 108 F C 0.304 176.100 175.800 -0.006 0.000 1.096 108 F CA -0.152 57.844 58.000 -0.006 0.000 1.219 108 F CB -0.401 38.599 39.000 0.000 0.000 1.051 108 F HN 0.111 nan 8.300 nan 0.000 0.568 109 N N 2.172 120.924 118.700 0.088 0.000 2.725 109 N HA -0.237 4.503 4.740 0.000 0.000 0.251 109 N C -0.394 175.155 175.510 0.065 0.000 1.031 109 N CA 0.309 53.389 53.050 0.049 0.000 0.720 109 N CB -0.386 38.120 38.487 0.032 0.000 0.930 109 N HN 0.531 nan 8.380 nan 0.000 0.543 110 R N -1.900 118.644 120.500 0.074 0.000 2.734 110 R HA 0.609 4.949 4.340 0.000 0.000 0.271 110 R C -3.380 172.933 176.300 0.022 0.000 1.021 110 R CA -1.630 54.506 56.100 0.060 0.000 0.893 110 R CB 1.080 31.432 30.300 0.086 0.000 1.244 110 R HN -0.177 nan 8.270 nan 0.000 0.464 111 P HA 0.163 nan 4.420 nan 0.000 0.272 111 P C -0.746 176.546 177.300 -0.014 0.000 1.230 111 P CA -0.539 62.517 63.100 -0.072 0.000 0.788 111 P CB 0.660 32.397 31.700 0.061 0.000 0.949 112 C N 3.148 122.353 119.300 -0.157 0.000 2.686 112 C HA 0.586 5.046 4.460 0.000 0.000 0.318 112 C C -1.560 173.386 174.990 -0.073 0.000 1.160 112 C CA -0.422 58.596 59.018 -0.000 0.000 1.396 112 C CB -0.284 27.463 27.740 0.012 0.000 1.924 112 C HN 0.477 nan 8.230 nan 0.000 0.471 113 Y N 3.895 124.273 120.300 0.130 0.000 2.335 113 Y HA 0.661 5.211 4.550 -0.000 0.000 0.338 113 Y C 0.183 176.188 175.900 0.174 0.000 0.977 113 Y CA -0.605 57.566 58.100 0.120 0.000 1.114 113 Y CB 1.775 40.317 38.460 0.137 0.000 1.182 113 Y HN 0.451 nan 8.280 nan 0.000 0.463 114 V N 3.142 123.245 119.914 0.315 0.000 2.487 114 V HA 0.463 4.583 4.120 0.000 0.000 0.298 114 V C -0.391 175.967 176.094 0.440 0.000 1.028 114 V CA -0.708 61.785 62.300 0.322 0.000 0.860 114 V CB 2.173 34.133 31.823 0.229 0.000 0.991 114 V HN 0.805 nan 8.190 nan 0.000 0.427 115 T N 4.858 119.629 114.554 0.361 0.000 2.794 115 T HA 0.311 4.661 4.350 0.000 0.000 0.280 115 T C -0.766 174.054 174.700 0.200 0.000 0.987 115 T CA -0.240 62.035 62.100 0.292 0.000 0.993 115 T CB 0.998 69.933 68.868 0.111 0.000 0.939 115 T HN 0.686 nan 8.240 nan 0.000 0.449 116 W N 3.967 125.310 121.300 0.072 0.000 2.316 116 W HA 0.490 5.150 4.660 -0.000 0.000 0.308 116 W C -0.234 176.269 176.519 -0.027 0.000 1.106 116 W CA -0.674 56.666 57.345 -0.008 0.000 1.262 116 W CB 1.144 30.587 29.460 -0.029 0.000 1.233 116 W HN 0.558 nan 8.180 nan 0.000 0.447 117 S N 4.752 119.974 115.700 -0.795 0.000 2.438 117 S HA 0.426 4.896 4.470 0.000 0.000 0.293 117 S C -0.531 173.683 174.600 -0.643 0.000 1.141 117 S CA -0.242 57.638 58.200 -0.533 0.000 1.080 117 S CB 0.795 63.740 63.200 -0.425 0.000 0.978 117 S HN 0.356 nan 8.310 nan 0.000 0.479 118 S N 5.617 121.195 115.700 -0.204 0.000 2.422 118 S HA 0.403 4.873 4.470 0.000 0.000 0.308 118 S C 0.087 174.694 174.600 0.012 0.000 1.097 118 S CA -0.680 57.521 58.200 0.002 0.000 1.099 118 S CB 0.444 63.747 63.200 0.171 0.000 0.976 118 S HN 0.749 nan 8.310 nan 0.000 0.471 119 L N 4.471 125.725 121.223 0.051 0.000 2.529 119 L HA 0.034 4.374 4.340 0.000 0.000 0.287 119 L C -1.271 175.650 176.870 0.085 0.000 1.241 119 L CA -1.169 53.717 54.840 0.076 0.000 0.857 119 L CB 0.086 42.229 42.059 0.140 0.000 1.113 119 L HN 0.429 nan 8.230 nan 0.000 0.504 120 P HA -0.188 nan 4.420 nan 0.000 0.217 120 P C 1.280 178.624 177.300 0.072 0.000 1.148 120 P CA 1.428 64.562 63.100 0.056 0.000 0.834 120 P CB 0.168 31.891 31.700 0.038 0.000 0.783 121 S N -2.044 113.706 115.700 0.084 0.000 2.575 121 S HA 0.010 4.480 4.470 0.000 0.000 0.215 121 S C 0.786 175.458 174.600 0.120 0.000 0.966 121 S CA -0.364 57.887 58.200 0.085 0.000 0.911 121 S CB -0.847 62.395 63.200 0.070 0.000 0.780 121 S HN 0.156 nan 8.310 nan 0.000 0.514 122 E N 2.130 122.435 120.200 0.175 0.000 2.558 122 E HA -0.076 4.274 4.350 0.000 0.000 0.255 122 E C -0.963 175.755 176.600 0.197 0.000 0.968 122 E CA 0.081 56.638 56.400 0.262 0.000 0.939 122 E CB 0.260 30.157 29.700 0.328 0.000 0.921 122 E HN 0.258 nan 8.360 nan 0.000 0.477 123 D N 5.911 126.427 120.400 0.194 0.000 2.412 123 D HA 0.203 4.843 4.640 0.000 0.000 0.224 123 D C -2.037 174.377 176.300 0.189 0.000 1.093 123 D CA -2.560 51.526 54.000 0.143 0.000 0.850 123 D CB 1.523 42.374 40.800 0.086 0.000 1.046 123 D HN 0.219 nan 8.370 nan 0.000 0.507 124 P HA -0.121 nan 4.420 nan 0.000 0.228 124 P C 1.326 178.683 177.300 0.096 0.000 1.151 124 P CA 0.703 63.880 63.100 0.129 0.000 0.770 124 P CB 0.102 31.835 31.700 0.056 0.000 0.786 125 S N -1.263 114.487 115.700 0.083 0.000 2.419 125 S HA -0.217 4.253 4.470 0.000 0.000 0.235 125 S C 1.923 176.572 174.600 0.082 0.000 1.019 125 S CA 1.028 59.266 58.200 0.063 0.000 0.982 125 S CB -1.192 62.032 63.200 0.042 0.000 0.789 125 S HN 0.067 nan 8.310 nan 0.000 0.490 126 M N 0.023 119.696 119.600 0.120 0.000 2.202 126 M HA -0.045 4.435 4.480 0.000 0.000 0.262 126 M C 1.755 178.203 176.300 0.247 0.000 1.063 126 M CA 1.267 56.646 55.300 0.131 0.000 1.097 126 M CB -0.484 32.149 32.600 0.055 0.000 1.382 126 M HN 0.377 nan 8.290 nan 0.000 0.413 127 L N -1.096 120.277 121.223 0.249 0.000 2.093 127 L HA -0.137 4.203 4.340 0.000 0.000 0.208 127 L C 2.239 179.204 176.870 0.158 0.000 1.085 127 L CA 1.078 55.985 54.840 0.112 0.000 0.755 127 L CB -0.878 41.065 42.059 -0.193 0.000 0.904 127 L HN 0.063 nan 8.230 nan 0.000 0.435 128 V N -0.418 119.573 119.914 0.129 0.000 2.307 128 V HA -0.257 3.863 4.120 0.000 0.000 0.245 128 V C 2.653 178.814 176.094 0.112 0.000 1.045 128 V CA 1.687 64.053 62.300 0.110 0.000 1.024 128 V CB -1.164 30.683 31.823 0.040 0.000 0.651 128 V HN 0.473 nan 8.190 nan 0.000 0.449 129 A N 0.292 123.167 122.820 0.091 0.000 1.969 129 A HA -0.156 4.164 4.320 0.000 0.000 0.218 129 A C 1.726 179.363 177.584 0.087 0.000 1.169 129 A CA 2.012 54.088 52.037 0.065 0.000 0.635 129 A CB -0.536 18.484 19.000 0.033 0.000 0.810 129 A HN 0.682 nan 8.150 nan 0.000 0.445 130 N N -2.175 116.608 118.700 0.138 0.000 2.234 130 N HA 0.170 4.911 4.740 0.000 0.000 0.227 130 N C 0.910 176.560 175.510 0.233 0.000 1.151 130 N CA -0.009 53.148 53.050 0.178 0.000 0.865 130 N CB 0.009 38.610 38.487 0.190 0.000 1.066 130 N HN 0.610 nan 8.380 nan 0.000 0.515 131 H N 0.943 120.076 119.070 0.104 0.000 2.265 131 H HA -0.161 4.395 4.556 0.000 0.000 0.293 131 H C 1.918 177.294 175.328 0.079 0.000 1.089 131 H CA 1.951 58.041 56.048 0.070 0.000 1.244 131 H CB 0.033 29.816 29.762 0.035 0.000 1.355 131 H HN 0.201 nan 8.280 nan 0.000 0.485 132 L N -0.549 120.799 121.223 0.208 0.000 2.056 132 L HA -0.152 4.188 4.340 0.000 0.000 0.207 132 L C 2.167 179.106 176.870 0.115 0.000 1.078 132 L CA 1.768 56.684 54.840 0.126 0.000 0.749 132 L CB -0.903 41.219 42.059 0.105 0.000 0.901 132 L HN 0.400 nan 8.230 nan 0.000 0.433 133 Y N 0.132 120.460 120.300 0.047 0.000 2.114 133 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 133 Y C 2.251 178.185 175.900 0.056 0.000 1.165 133 Y CA 2.287 60.417 58.100 0.050 0.000 1.148 133 Y CB -0.316 38.181 38.460 0.062 0.000 0.972 133 Y HN 0.236 nan 8.280 nan 0.000 0.504 134 I N -0.403 120.228 120.570 0.100 0.000 2.179 134 I HA -0.342 3.828 4.170 0.000 0.000 0.242 134 I C 2.345 178.426 176.117 -0.061 0.000 1.088 134 I CA 1.401 62.718 61.300 0.028 0.000 1.357 134 I CB -0.515 37.573 38.000 0.146 0.000 1.051 134 I HN 0.246 nan 8.210 nan 0.000 0.409 135 L N 0.914 122.096 121.223 -0.068 0.000 1.989 135 L HA -0.254 4.086 4.340 0.000 0.000 0.211 135 L C 2.641 179.478 176.870 -0.055 0.000 1.071 135 L CA 1.941 56.748 54.840 -0.056 0.000 0.749 135 L CB -0.828 41.195 42.059 -0.060 0.000 0.890 135 L HN 0.299 nan 8.230 nan 0.000 0.431 136 K N -0.265 120.089 120.400 -0.077 0.000 2.097 136 K HA -0.148 4.172 4.320 0.000 0.000 0.206 136 K C 1.997 178.532 176.600 -0.110 0.000 1.049 136 K CA 1.141 57.382 56.287 -0.076 0.000 0.933 136 K CB -0.231 32.233 32.500 -0.059 0.000 0.717 136 K HN -0.010 nan 8.250 nan 0.000 0.442 137 K N 0.663 120.928 120.400 -0.225 0.000 2.148 137 K HA -0.033 4.287 4.320 0.000 0.000 0.204 137 K C 2.156 178.700 176.600 -0.094 0.000 1.050 137 K CA 1.226 57.379 56.287 -0.225 0.000 0.942 137 K CB -0.776 31.467 32.500 -0.428 0.000 0.724 137 K HN 0.279 nan 8.250 nan 0.000 0.446 138 C N 0.823 120.089 119.300 -0.056 0.000 2.457 138 C HA 0.050 4.510 4.460 0.000 0.000 0.278 138 C C 2.808 177.829 174.990 0.052 0.000 1.309 138 C CA 0.117 59.139 59.018 0.006 0.000 1.735 138 C CB -0.858 26.901 27.740 0.032 0.000 1.992 138 C HN 0.373 nan 8.230 nan 0.000 0.493 139 L N 0.698 121.959 121.223 0.063 0.000 2.017 139 L HA -0.191 4.150 4.340 0.000 0.000 0.208 139 L C 2.247 179.204 176.870 0.144 0.000 1.073 139 L CA 1.812 56.737 54.840 0.141 0.000 0.745 139 L CB -0.820 41.276 42.059 0.062 0.000 0.894 139 L HN 0.293 nan 8.230 nan 0.000 0.432 140 D N -0.140 120.294 120.400 0.058 0.000 2.116 140 D HA -0.231 4.410 4.640 0.000 0.000 0.193 140 D C 1.943 178.270 176.300 0.044 0.000 0.998 140 D CA 1.153 55.180 54.000 0.044 0.000 0.836 140 D CB -0.128 40.672 40.800 0.001 0.000 0.951 140 D HN 0.080 nan 8.370 nan 0.000 0.449 141 L N 0.295 121.532 121.223 0.023 0.000 1.989 141 L HA -0.133 4.207 4.340 0.000 0.000 0.211 141 L C 2.020 178.889 176.870 -0.002 0.000 1.071 141 L CA 1.585 56.429 54.840 0.007 0.000 0.749 141 L CB -0.588 41.469 42.059 -0.003 0.000 0.890 141 L HN 0.125 nan 8.230 nan 0.000 0.431 142 L N -0.671 120.553 121.223 0.001 0.000 2.046 142 L HA -0.236 4.104 4.340 0.000 0.000 0.208 142 L C 2.619 179.409 176.870 -0.132 0.000 1.077 142 L CA 1.516 56.289 54.840 -0.112 0.000 0.747 142 L CB -0.699 41.266 42.059 -0.156 0.000 0.896 142 L HN 0.290 nan 8.230 nan 0.000 0.432 143 K N 0.335 120.813 120.400 0.129 0.000 2.015 143 K HA -0.200 4.120 4.320 0.000 0.000 0.216 143 K C 1.972 178.607 176.600 0.059 0.000 1.052 143 K CA 2.508 58.910 56.287 0.191 0.000 0.937 143 K CB -0.774 31.848 32.500 0.202 0.000 0.719 143 K HN 0.149 nan 8.250 nan 0.000 0.446 144 T N 1.399 115.975 114.554 0.036 0.000 2.652 144 T HA -0.116 4.234 4.350 0.000 0.000 0.267 144 T C 1.477 176.170 174.700 -0.012 0.000 1.039 144 T CA 1.666 63.774 62.100 0.014 0.000 1.153 144 T CB -0.304 68.570 68.868 0.011 0.000 0.863 144 T HN 0.308 nan 8.240 nan 0.000 0.428 145 E N 0.883 121.061 120.200 -0.036 0.000 2.274 145 E HA 0.064 4.414 4.350 0.000 0.000 0.194 145 E C 1.968 178.522 176.600 -0.075 0.000 0.996 145 E CA 0.535 56.903 56.400 -0.053 0.000 0.840 145 E CB -0.176 29.488 29.700 -0.061 0.000 0.772 145 E HN 0.488 nan 8.360 nan 0.000 0.491 146 L N -0.420 120.739 121.223 -0.106 0.000 2.585 146 L HA 0.184 4.524 4.340 0.000 0.000 0.226 146 L C 1.112 177.960 176.870 -0.036 0.000 1.113 146 L CA 0.211 54.986 54.840 -0.109 0.000 0.876 146 L CB -0.133 41.789 42.059 -0.230 0.000 1.072 146 L HN 0.070 nan 8.230 nan 0.000 0.468 147 G N 0.000 108.793 108.800 -0.012 0.000 5.446 147 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 147 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 147 G CA 0.000 45.108 45.100 0.013 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925