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 2w9l_1_X DATA FIRST_RESID 17 DATA SEQUENCE ARSLSITTPE EMIEKAKGET AYLPcKFTLS PEDQGPLDIE WLISPADNQK DATA SEQUENCE VDQVIILYSG DKIYDDYYPD LKGRVHFTSN DLKSGDASIN VTNLQLSDIG DATA SEQUENCE TYQcKVKKAP GVANKKIHLV VLV 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.593 177.584 0.015 0.000 1.274 17 A CA 0.000 52.045 52.037 0.014 0.000 0.836 17 A CB 0.000 19.013 19.000 0.022 0.000 0.831 18 R N -0.103 120.406 120.500 0.015 0.000 2.156 18 R HA 0.364 4.704 4.340 0.000 0.000 0.207 18 R C 0.804 177.112 176.300 0.013 0.000 1.040 18 R CA 1.440 57.547 56.100 0.012 0.000 1.013 18 R CB -0.040 30.266 30.300 0.009 0.000 0.931 18 R HN 1.440 nan 8.270 nan 0.000 0.465 19 S N -0.518 115.193 115.700 0.017 0.000 2.800 19 S HA 0.287 4.757 4.470 0.000 0.000 0.293 19 S C -1.020 173.598 174.600 0.029 0.000 1.209 19 S CA -1.116 57.095 58.200 0.018 0.000 0.884 19 S CB 0.818 64.023 63.200 0.009 0.000 1.244 19 S HN 0.146 nan 8.310 nan 0.000 0.540 20 L N 2.549 123.787 121.223 0.025 0.000 2.361 20 L HA 0.618 4.958 4.340 0.000 0.000 0.278 20 L C -0.676 176.210 176.870 0.027 0.000 1.113 20 L CA 0.400 55.262 54.840 0.037 0.000 0.849 20 L CB 0.660 42.721 42.059 0.003 0.000 1.155 20 L HN 0.978 nan 8.230 nan 0.000 0.452 21 S N 4.466 120.202 115.700 0.060 0.000 2.547 21 S HA 0.587 5.057 4.470 0.000 0.000 0.270 21 S C -0.832 173.821 174.600 0.088 0.000 1.150 21 S CA -0.942 57.286 58.200 0.045 0.000 0.850 21 S CB 1.371 64.589 63.200 0.029 0.000 1.118 21 S HN 0.438 nan 8.310 nan 0.000 0.461 22 I N 2.419 123.025 120.570 0.060 0.000 2.354 22 I HA 0.328 4.498 4.170 0.000 0.000 0.292 22 I C 0.365 176.515 176.117 0.055 0.000 0.989 22 I CA -0.560 60.789 61.300 0.083 0.000 1.188 22 I CB 1.913 39.934 38.000 0.035 0.000 1.342 22 I HN 0.798 nan 8.210 nan 0.000 0.457 23 T N 1.589 116.181 114.554 0.062 0.000 2.916 23 T HA 0.096 4.446 4.350 0.000 0.000 0.303 23 T C 0.345 175.071 174.700 0.043 0.000 1.025 23 T CA -0.427 61.700 62.100 0.045 0.000 1.142 23 T CB 0.393 69.286 68.868 0.041 0.000 0.947 23 T HN 0.776 nan 8.240 nan 0.000 0.544 24 T N 3.972 118.547 114.554 0.036 0.000 3.032 24 T HA -0.069 4.281 4.350 0.000 0.000 0.453 24 T C -1.627 173.091 174.700 0.030 0.000 0.774 24 T CA 0.228 62.349 62.100 0.036 0.000 2.352 24 T CB -0.829 68.066 68.868 0.044 0.000 1.663 24 T HN 0.663 nan 8.240 nan 0.000 0.599 25 P HA 0.132 nan 4.420 nan 0.000 0.245 25 P C 0.249 177.555 177.300 0.010 0.000 1.212 25 P CA 0.760 63.862 63.100 0.004 0.000 0.774 25 P CB 0.647 32.345 31.700 -0.003 0.000 0.999 26 E N 0.246 120.467 120.200 0.034 0.000 2.292 26 E HA 0.449 4.799 4.350 0.000 0.000 0.272 26 E C -0.992 175.657 176.600 0.081 0.000 0.881 26 E CA -0.359 56.080 56.400 0.064 0.000 0.754 26 E CB 2.792 32.543 29.700 0.086 0.000 1.201 26 E HN 0.020 nan 8.360 nan 0.000 0.425 27 E N 2.307 122.574 120.200 0.111 0.000 2.363 27 E HA 0.363 4.713 4.350 0.000 0.000 0.281 27 E C -1.489 175.209 176.600 0.164 0.000 0.953 27 E CA -0.363 56.101 56.400 0.108 0.000 0.778 27 E CB 1.664 31.407 29.700 0.071 0.000 1.220 27 E HN 0.310 nan 8.360 nan 0.000 0.431 28 M N 4.365 124.046 119.600 0.136 0.000 1.999 28 M HA 0.434 4.914 4.480 0.000 0.000 0.299 28 M C -0.981 175.371 176.300 0.085 0.000 0.900 28 M CA -0.225 55.161 55.300 0.144 0.000 0.904 28 M CB 1.017 33.681 32.600 0.105 0.000 1.477 28 M HN 0.284 nan 8.290 nan 0.000 0.403 29 I N 1.558 122.171 120.570 0.072 0.000 2.385 29 I HA 0.364 4.534 4.170 0.000 0.000 0.294 29 I C 0.019 176.154 176.117 0.030 0.000 0.988 29 I CA -0.381 60.941 61.300 0.037 0.000 1.265 29 I CB 1.392 39.395 38.000 0.005 0.000 1.388 29 I HN 0.602 nan 8.210 nan 0.000 0.480 30 E N 5.944 126.157 120.200 0.023 0.000 2.218 30 E HA 0.461 4.811 4.350 0.000 0.000 0.263 30 E C -1.261 175.345 176.600 0.010 0.000 0.879 30 E CA -0.802 55.609 56.400 0.019 0.000 0.762 30 E CB 1.433 31.146 29.700 0.022 0.000 1.166 30 E HN 0.354 nan 8.360 nan 0.000 0.415 31 K N 0.777 121.179 120.400 0.004 0.000 2.495 31 K HA 0.672 4.992 4.320 0.000 0.000 0.268 31 K C -1.091 175.510 176.600 0.003 0.000 1.008 31 K CA -0.946 55.340 56.287 -0.001 0.000 0.882 31 K CB 1.848 34.341 32.500 -0.013 0.000 1.443 31 K HN 0.470 nan 8.250 nan 0.000 0.447 32 A N 0.993 123.814 122.820 0.002 0.000 2.303 32 A HA 0.461 4.781 4.320 0.000 0.000 0.317 32 A C -0.389 177.197 177.584 0.003 0.000 1.149 32 A CA -0.624 51.415 52.037 0.004 0.000 0.822 32 A CB 0.162 19.164 19.000 0.004 0.000 1.131 32 A HN 0.647 nan 8.150 nan 0.000 0.493 33 K N 0.855 121.258 120.400 0.006 0.000 2.485 33 K HA 0.412 4.732 4.320 0.000 0.000 0.277 33 K C 0.954 177.556 176.600 0.004 0.000 0.990 33 K CA 0.446 56.737 56.287 0.007 0.000 0.994 33 K CB 0.129 32.635 32.500 0.011 0.000 0.906 33 K HN 1.850 nan 8.250 nan 0.000 0.488 34 G N 0.919 109.720 108.800 0.002 0.000 2.299 34 G HA2 -0.297 3.663 3.960 0.000 0.000 0.237 34 G HA3 -0.297 3.663 3.960 0.000 0.000 0.237 34 G C -0.140 174.759 174.900 -0.003 0.000 1.027 34 G CA 0.223 45.324 45.100 0.001 0.000 0.619 34 G HN 0.727 nan 8.290 nan 0.000 0.513 35 E N 1.073 121.269 120.200 -0.006 0.000 2.391 35 E HA 0.459 4.809 4.350 0.000 0.000 0.255 35 E C 0.621 177.209 176.600 -0.020 0.000 1.187 35 E CA 0.531 56.925 56.400 -0.009 0.000 0.941 35 E CB 0.547 30.242 29.700 -0.008 0.000 1.010 35 E HN 0.429 nan 8.360 nan 0.000 0.458 36 T N -1.844 112.697 114.554 -0.022 0.000 2.794 36 T HA 0.588 4.938 4.350 0.000 0.000 0.280 36 T C -0.535 174.137 174.700 -0.046 0.000 0.987 36 T CA -0.947 61.127 62.100 -0.043 0.000 0.993 36 T CB 1.329 70.176 68.868 -0.034 0.000 0.939 36 T HN 0.448 nan 8.240 nan 0.000 0.449 37 A N 3.863 126.628 122.820 -0.092 0.000 2.274 37 A HA 0.522 4.842 4.320 0.000 0.000 0.309 37 A C -0.730 176.796 177.584 -0.096 0.000 1.226 37 A CA -0.758 51.222 52.037 -0.095 0.000 0.853 37 A CB 0.038 18.938 19.000 -0.166 0.000 1.146 37 A HN 0.938 nan 8.150 nan 0.000 0.518 38 Y N 3.890 124.106 120.300 -0.139 0.000 2.452 38 Y HA 0.465 5.015 4.550 -0.000 0.000 0.348 38 Y C -0.576 175.248 175.900 -0.127 0.000 0.985 38 Y CA -0.570 57.452 58.100 -0.131 0.000 1.214 38 Y CB 0.422 38.840 38.460 -0.070 0.000 1.136 38 Y HN 0.519 nan 8.280 nan 0.000 0.523 39 L N 10.284 131.146 121.223 -0.601 0.000 2.272 39 L HA 0.380 4.720 4.340 0.000 0.000 0.284 39 L C -2.301 174.281 176.870 -0.480 0.000 1.045 39 L CA -2.053 52.505 54.840 -0.471 0.000 0.842 39 L CB 0.772 42.508 42.059 -0.538 0.000 1.224 39 L HN 0.516 nan 8.230 nan 0.000 0.430 40 P HA 0.062 nan 4.420 nan 0.000 0.280 40 P C -0.693 176.664 177.300 0.095 0.000 1.244 40 P CA -0.388 62.576 63.100 -0.228 0.000 0.784 40 P CB 1.696 33.373 31.700 -0.038 0.000 0.913 41 c N 5.445 124.156 118.600 0.186 0.000 3.328 41 c HA 0.312 4.882 4.570 0.000 0.000 0.230 41 c C -0.117 174.129 174.090 0.260 0.000 1.232 41 c CA -0.587 55.874 56.329 0.220 0.000 1.431 41 c CB -0.649 42.013 42.510 0.253 0.000 1.818 41 c HN 0.455 nan 8.230 nan 0.000 0.484 42 K N 3.561 124.067 120.400 0.177 0.000 2.185 42 K HA 0.706 5.026 4.320 0.000 0.000 0.269 42 K C -0.711 175.978 176.600 0.147 0.000 0.987 42 K CA -0.158 56.187 56.287 0.096 0.000 0.865 42 K CB 1.589 34.110 32.500 0.036 0.000 1.090 42 K HN 0.632 nan 8.250 nan 0.000 0.450 43 F N -1.483 118.466 119.950 -0.002 0.000 2.613 43 F HA 0.530 5.057 4.527 -0.000 0.000 0.314 43 F C -0.346 175.447 175.800 -0.012 0.000 1.075 43 F CA -1.125 56.866 58.000 -0.015 0.000 0.945 43 F CB 1.344 40.325 39.000 -0.030 0.000 1.310 43 F HN 0.361 nan 8.300 nan 0.000 0.467 44 T N 0.827 115.478 114.554 0.160 0.000 2.823 44 T HA 0.750 5.100 4.350 0.000 0.000 0.279 44 T C -0.577 174.220 174.700 0.161 0.000 0.998 44 T CA -0.698 61.447 62.100 0.075 0.000 0.994 44 T CB 1.453 70.344 68.868 0.037 0.000 0.960 44 T HN 0.779 nan 8.240 nan 0.000 0.448 45 L N 1.897 123.193 121.223 0.122 0.000 2.544 45 L HA 0.817 5.157 4.340 0.000 0.000 0.256 45 L C 0.607 177.512 176.870 0.060 0.000 1.097 45 L CA -1.025 53.884 54.840 0.116 0.000 0.812 45 L CB 1.520 43.653 42.059 0.123 0.000 1.440 45 L HN 1.027 nan 8.230 nan 0.000 0.496 46 S N -1.920 113.808 115.700 0.048 0.000 2.579 46 S HA 0.452 4.922 4.470 0.000 0.000 0.272 46 S C -2.403 172.212 174.600 0.025 0.000 1.141 46 S CA -1.002 57.216 58.200 0.030 0.000 0.843 46 S CB 1.873 65.087 63.200 0.024 0.000 1.122 46 S HN 0.401 nan 8.310 nan 0.000 0.468 47 P HA -0.113 nan 4.420 nan 0.000 0.222 47 P C 1.151 178.460 177.300 0.015 0.000 1.147 47 P CA 1.186 64.295 63.100 0.016 0.000 0.790 47 P CB -0.066 31.642 31.700 0.012 0.000 0.780 48 E N 0.228 120.436 120.200 0.013 0.000 2.274 48 E HA -0.120 4.230 4.350 0.000 0.000 0.194 48 E C -0.075 176.532 176.600 0.012 0.000 0.996 48 E CA 0.636 57.043 56.400 0.011 0.000 0.840 48 E CB -0.853 28.851 29.700 0.008 0.000 0.772 48 E HN 0.181 nan 8.360 nan 0.000 0.491 49 D N 2.239 122.650 120.400 0.017 0.000 2.600 49 D HA 0.039 4.679 4.640 0.000 0.000 0.226 49 D C 0.309 176.622 176.300 0.021 0.000 1.119 49 D CA 0.223 54.233 54.000 0.018 0.000 1.051 49 D CB 0.552 41.368 40.800 0.027 0.000 1.106 49 D HN 0.311 nan 8.370 nan 0.000 0.491 50 Q N -0.012 119.797 119.800 0.015 0.000 2.403 50 Q HA 0.123 4.463 4.340 0.000 0.000 0.203 50 Q C 1.344 177.353 176.000 0.016 0.000 0.932 50 Q CA -0.137 55.676 55.803 0.016 0.000 0.945 50 Q CB 0.642 29.387 28.738 0.012 0.000 1.045 50 Q HN 0.299 nan 8.270 nan 0.000 0.511 51 G N 2.353 111.161 108.800 0.012 0.000 2.683 51 G HA2 0.196 4.156 3.960 0.000 0.000 0.260 51 G HA3 0.196 4.156 3.960 0.000 0.000 0.260 51 G C -2.428 172.483 174.900 0.019 0.000 1.238 51 G CA -0.889 44.216 45.100 0.010 0.000 0.934 51 G HN -0.004 nan 8.290 nan 0.000 0.534 52 P HA 0.198 nan 4.420 nan 0.000 0.285 52 P C -0.450 176.874 177.300 0.039 0.000 1.259 52 P CA -0.708 62.409 63.100 0.029 0.000 0.794 52 P CB 1.486 33.196 31.700 0.017 0.000 0.940 53 L N 3.386 124.655 121.223 0.077 0.000 2.477 53 L HA 0.278 4.618 4.340 0.000 0.000 0.272 53 L C -0.145 176.799 176.870 0.124 0.000 1.157 53 L CA 0.902 55.801 54.840 0.098 0.000 0.889 53 L CB -0.796 41.365 42.059 0.170 0.000 1.158 53 L HN 0.299 nan 8.230 nan 0.000 0.473 54 D N 5.916 126.349 120.400 0.055 0.000 2.346 54 D HA 0.323 4.963 4.640 0.000 0.000 0.255 54 D C -0.849 175.462 176.300 0.017 0.000 1.276 54 D CA -0.185 53.845 54.000 0.051 0.000 0.941 54 D CB 0.271 41.073 40.800 0.003 0.000 1.199 54 D HN 0.484 nan 8.370 nan 0.000 0.537 55 I N 1.496 122.126 120.570 0.100 0.000 2.525 55 I HA 0.484 4.654 4.170 0.000 0.000 0.301 55 I C 0.165 176.362 176.117 0.133 0.000 0.992 55 I CA -0.766 60.564 61.300 0.051 0.000 1.162 55 I CB 2.066 40.104 38.000 0.064 0.000 1.332 55 I HN 0.203 nan 8.210 nan 0.000 0.458 56 E N 3.782 124.002 120.200 0.035 0.000 2.335 56 E HA 0.346 4.696 4.350 0.000 0.000 0.280 56 E C -2.220 174.358 176.600 -0.036 0.000 0.918 56 E CA -0.630 55.807 56.400 0.062 0.000 0.765 56 E CB 1.667 31.357 29.700 -0.017 0.000 1.218 56 E HN 0.436 nan 8.360 nan 0.000 0.425 57 W N 4.735 126.058 121.300 0.037 0.000 2.587 57 W HA 0.523 5.183 4.660 0.000 0.000 0.324 57 W C -0.663 175.833 176.519 -0.039 0.000 1.040 57 W CA -0.411 56.934 57.345 0.001 0.000 1.222 57 W CB 1.229 30.681 29.460 -0.013 0.000 1.381 57 W HN 0.297 nan 8.180 nan 0.000 0.483 58 L N 4.672 125.997 121.223 0.171 0.000 2.323 58 L HA 0.684 5.024 4.340 0.000 0.000 0.265 58 L C -0.700 176.111 176.870 -0.098 0.000 1.012 58 L CA -1.403 53.441 54.840 0.006 0.000 0.820 58 L CB 2.166 44.194 42.059 -0.053 0.000 1.334 58 L HN 0.372 nan 8.230 nan 0.000 0.427 59 I N 0.019 120.404 120.570 -0.310 0.000 2.608 59 I HA 0.389 4.559 4.170 0.000 0.000 0.295 59 I C -0.769 175.103 176.117 -0.407 0.000 1.049 59 I CA -0.057 60.890 61.300 -0.589 0.000 1.063 59 I CB 2.181 39.631 38.000 -0.917 0.000 1.248 59 I HN 0.511 nan 8.210 nan 0.000 0.424 60 S N 8.462 123.951 115.700 -0.352 0.000 2.532 60 S HA 0.420 4.890 4.470 0.000 0.000 0.256 60 S C -2.506 171.988 174.600 -0.176 0.000 1.298 60 S CA -1.066 57.016 58.200 -0.197 0.000 1.166 60 S CB 0.856 63.984 63.200 -0.118 0.000 1.022 60 S HN 0.457 nan 8.310 nan 0.000 0.480 61 P HA 0.209 nan 4.420 nan 0.000 0.272 61 P C 0.349 177.637 177.300 -0.020 0.000 1.230 61 P CA -0.259 62.792 63.100 -0.082 0.000 0.788 61 P CB 0.891 32.589 31.700 -0.005 0.000 0.949 62 A N 1.997 124.821 122.820 0.007 0.000 2.030 62 A HA -0.069 4.251 4.320 0.000 0.000 0.215 62 A C 1.348 178.947 177.584 0.026 0.000 1.164 62 A CA 1.078 53.129 52.037 0.023 0.000 0.697 62 A CB -0.803 18.220 19.000 0.037 0.000 0.827 62 A HN 0.602 nan 8.150 nan 0.000 0.457 63 D N 0.190 120.610 120.400 0.033 0.000 2.319 63 D HA 0.013 4.653 4.640 0.000 0.000 0.230 63 D C 0.118 176.437 176.300 0.033 0.000 1.094 63 D CA 0.226 54.246 54.000 0.034 0.000 0.856 63 D CB -0.581 40.243 40.800 0.040 0.000 0.915 63 D HN 0.689 nan 8.370 nan 0.000 0.517 64 N N -1.003 117.716 118.700 0.032 0.000 3.261 64 N HA -0.003 4.737 4.740 0.000 0.000 0.248 64 N C -0.150 175.374 175.510 0.023 0.000 1.498 64 N CA -0.599 52.468 53.050 0.028 0.000 0.884 64 N CB 0.609 39.117 38.487 0.035 0.000 1.428 64 N HN -0.149 nan 8.380 nan 0.000 0.517 65 Q N -0.146 119.666 119.800 0.021 0.000 2.403 65 Q HA 0.150 4.490 4.340 0.000 0.000 0.203 65 Q C -0.234 175.775 176.000 0.015 0.000 0.932 65 Q CA 0.415 56.227 55.803 0.015 0.000 0.945 65 Q CB 0.276 29.021 28.738 0.013 0.000 1.045 65 Q HN 0.291 nan 8.270 nan 0.000 0.511 66 K N 1.546 121.961 120.400 0.025 0.000 2.436 66 K HA 0.210 4.530 4.320 0.000 0.000 0.275 66 K C -0.583 176.019 176.600 0.003 0.000 0.999 66 K CA 0.123 56.426 56.287 0.028 0.000 0.980 66 K CB 1.060 33.599 32.500 0.066 0.000 0.919 66 K HN -0.138 nan 8.250 nan 0.000 0.484 67 V N 2.111 122.022 119.914 -0.005 0.000 2.709 67 V HA 0.101 4.221 4.120 0.000 0.000 0.308 67 V C -0.904 175.168 176.094 -0.036 0.000 1.062 67 V CA -0.997 61.286 62.300 -0.028 0.000 0.901 67 V CB 1.708 33.520 31.823 -0.019 0.000 1.003 67 V HN 0.860 nan 8.190 nan 0.000 0.425 68 D N 2.295 122.653 120.400 -0.070 0.000 2.760 68 D HA -0.126 4.514 4.640 0.000 0.000 0.244 68 D C -0.020 176.248 176.300 -0.053 0.000 1.123 68 D CA 0.736 54.694 54.000 -0.070 0.000 0.719 68 D CB -0.590 40.181 40.800 -0.049 0.000 1.045 68 D HN 0.595 nan 8.370 nan 0.000 0.426 69 Q N -0.074 119.676 119.800 -0.082 0.000 2.303 69 Q HA 0.429 4.769 4.340 0.000 0.000 0.257 69 Q C 0.579 176.551 176.000 -0.046 0.000 0.941 69 Q CA -0.753 55.040 55.803 -0.017 0.000 0.931 69 Q CB 1.433 30.221 28.738 0.083 0.000 1.215 69 Q HN 0.204 nan 8.270 nan 0.000 0.437 70 V N 3.217 123.143 119.914 0.020 0.000 2.694 70 V HA -0.035 4.085 4.120 0.000 0.000 0.306 70 V C 1.566 177.729 176.094 0.114 0.000 1.054 70 V CA 0.446 62.761 62.300 0.024 0.000 1.161 70 V CB -0.578 31.200 31.823 -0.075 0.000 0.916 70 V HN 0.855 nan 8.190 nan 0.000 0.490 71 I N 1.601 122.241 120.570 0.116 0.000 3.443 71 I HA 0.545 4.715 4.170 0.000 0.000 0.277 71 I C 0.614 176.856 176.117 0.208 0.000 1.169 71 I CA 0.570 61.972 61.300 0.170 0.000 1.419 71 I CB 0.732 38.777 38.000 0.075 0.000 1.331 71 I HN 0.527 nan 8.210 nan 0.000 0.458 72 I N 1.875 122.551 120.570 0.177 0.000 2.913 72 I HA 0.486 4.656 4.170 0.000 0.000 0.302 72 I C -1.987 174.304 176.117 0.290 0.000 1.246 72 I CA -0.979 60.439 61.300 0.196 0.000 1.010 72 I CB 2.553 40.521 38.000 -0.054 0.000 1.259 72 I HN 0.230 nan 8.210 nan 0.000 0.434 73 L N 4.281 125.742 121.223 0.397 0.000 2.479 73 L HA 0.630 4.970 4.340 0.000 0.000 0.255 73 L C -1.820 175.408 176.870 0.596 0.000 1.026 73 L CA -0.830 54.278 54.840 0.446 0.000 0.842 73 L CB 1.288 43.469 42.059 0.204 0.000 1.444 73 L HN 0.557 nan 8.230 nan 0.000 0.409 74 Y N 0.642 121.136 120.300 0.324 0.000 2.322 74 Y HA 0.756 5.306 4.550 0.000 0.000 0.324 74 Y C -0.804 175.180 175.900 0.140 0.000 1.027 74 Y CA -0.048 58.163 58.100 0.185 0.000 1.179 74 Y CB 1.561 39.990 38.460 -0.052 0.000 1.136 74 Y HN 1.025 nan 8.280 nan 0.000 0.449 75 S N 3.984 119.607 115.700 -0.127 0.000 2.548 75 S HA 0.586 5.056 4.470 0.000 0.000 0.276 75 S C 0.237 174.735 174.600 -0.169 0.000 1.129 75 S CA -0.123 58.022 58.200 -0.092 0.000 0.931 75 S CB 1.307 64.529 63.200 0.037 0.000 1.068 75 S HN 1.871 nan 8.310 nan 0.000 0.480 76 G N 2.875 111.584 108.800 -0.151 0.000 2.356 76 G HA2 -0.202 3.758 3.960 0.000 0.000 0.296 76 G HA3 -0.202 3.758 3.960 0.000 0.000 0.296 76 G C 0.087 174.860 174.900 -0.212 0.000 1.022 76 G CA 0.666 45.697 45.100 -0.114 0.000 0.961 76 G HN 1.528 nan 8.290 nan 0.000 0.510 77 D N -2.116 118.006 120.400 -0.463 0.000 2.911 77 D HA -0.158 4.482 4.640 0.000 0.000 0.227 77 D C 0.680 176.725 176.300 -0.425 0.000 1.164 77 D CA 2.051 55.772 54.000 -0.466 0.000 0.782 77 D CB -0.699 40.062 40.800 -0.065 0.000 1.094 77 D HN 0.862 nan 8.370 nan 0.000 0.425 78 K N -0.345 119.718 120.400 -0.562 0.000 2.328 78 K HA 0.701 5.021 4.320 0.000 0.000 0.246 78 K C -0.156 176.194 176.600 -0.418 0.000 0.955 78 K CA -0.850 55.185 56.287 -0.420 0.000 0.817 78 K CB 1.951 34.174 32.500 -0.462 0.000 1.208 78 K HN -0.035 nan 8.250 nan 0.000 0.432 79 I N 2.263 122.682 120.570 -0.253 0.000 2.385 79 I HA 0.298 4.468 4.170 0.000 0.000 0.294 79 I C -1.011 174.937 176.117 -0.282 0.000 0.988 79 I CA -0.736 60.580 61.300 0.026 0.000 1.265 79 I CB 0.703 38.873 38.000 0.284 0.000 1.388 79 I HN 0.442 nan 8.210 nan 0.000 0.480 80 Y N 3.724 124.194 120.300 0.283 0.000 2.326 80 Y HA 0.348 4.898 4.550 -0.000 0.000 0.329 80 Y C -0.384 175.748 175.900 0.386 0.000 0.973 80 Y CA -1.153 57.131 58.100 0.307 0.000 1.162 80 Y CB 1.100 39.772 38.460 0.352 0.000 1.147 80 Y HN 0.557 nan 8.280 nan 0.000 0.456 81 D N -0.209 120.426 120.400 0.392 0.000 2.525 81 D HA 0.367 5.007 4.640 0.000 0.000 0.249 81 D C -0.548 175.876 176.300 0.207 0.000 1.072 81 D CA -0.973 53.210 54.000 0.306 0.000 1.067 81 D CB 1.007 41.910 40.800 0.173 0.000 1.282 81 D HN 0.444 nan 8.370 nan 0.000 0.587 82 D N -1.393 119.112 120.400 0.175 0.000 2.746 82 D HA -0.199 4.441 4.640 0.000 0.000 0.236 82 D C 0.025 176.318 176.300 -0.012 0.000 1.129 82 D CA 0.471 54.517 54.000 0.078 0.000 0.691 82 D CB -1.888 38.918 40.800 0.010 0.000 1.077 82 D HN 0.449 nan 8.370 nan 0.000 0.432 83 Y N -1.355 119.020 120.300 0.124 0.000 2.519 83 Y HA 0.019 4.569 4.550 0.000 0.000 0.287 83 Y C 1.005 176.997 175.900 0.154 0.000 1.128 83 Y CA 0.410 58.582 58.100 0.121 0.000 1.282 83 Y CB 0.308 38.842 38.460 0.123 0.000 1.027 83 Y HN 0.210 nan 8.280 nan 0.000 0.551 84 Y N 1.830 122.218 120.300 0.146 0.000 2.587 84 Y HA 0.328 4.878 4.550 0.000 0.000 0.328 84 Y C -1.996 173.932 175.900 0.047 0.000 0.980 84 Y CA -3.874 54.277 58.100 0.085 0.000 1.272 84 Y CB 1.046 39.551 38.460 0.076 0.000 1.094 84 Y HN -0.087 nan 8.280 nan 0.000 0.503 85 P HA -0.231 nan 4.420 nan 0.000 0.217 85 P C 1.021 178.222 177.300 -0.164 0.000 1.158 85 P CA 1.959 64.943 63.100 -0.193 0.000 0.887 85 P CB 0.484 32.051 31.700 -0.221 0.000 0.792 86 D N -1.408 118.810 120.400 -0.303 0.000 2.263 86 D HA -0.065 4.575 4.640 0.000 0.000 0.208 86 D C 1.585 177.939 176.300 0.090 0.000 0.971 86 D CA 0.893 54.844 54.000 -0.081 0.000 0.867 86 D CB -0.295 40.481 40.800 -0.040 0.000 0.929 86 D HN 0.248 nan 8.370 nan 0.000 0.492 87 L N -0.035 121.309 121.223 0.203 0.000 2.640 87 L HA 0.107 4.447 4.340 0.000 0.000 0.230 87 L C 0.803 177.742 176.870 0.115 0.000 1.123 87 L CA -0.315 54.645 54.840 0.199 0.000 0.900 87 L CB 0.288 42.519 42.059 0.287 0.000 1.146 87 L HN -0.215 nan 8.230 nan 0.000 0.484 88 K N 0.932 121.380 120.400 0.078 0.000 2.491 88 K HA 0.090 4.410 4.320 0.000 0.000 0.279 88 K C 1.211 177.838 176.600 0.045 0.000 1.026 88 K CA 1.126 57.444 56.287 0.051 0.000 1.070 88 K CB 0.159 32.669 32.500 0.016 0.000 0.887 88 K HN 0.225 nan 8.250 nan 0.000 0.481 89 G N 3.995 112.825 108.800 0.051 0.000 2.179 89 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 89 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 89 G C 0.610 175.552 174.900 0.071 0.000 0.977 89 G CA 0.523 45.655 45.100 0.053 0.000 0.641 89 G HN 0.729 nan 8.290 nan 0.000 0.533 90 R N -0.888 119.645 120.500 0.056 0.000 2.509 90 R HA 0.384 4.724 4.340 0.000 0.000 0.297 90 R C -0.010 176.260 176.300 -0.050 0.000 0.951 90 R CA 0.179 56.299 56.100 0.033 0.000 1.103 90 R CB 1.413 31.722 30.300 0.016 0.000 1.283 90 R HN 0.279 nan 8.270 nan 0.000 0.534 91 V N 3.279 123.162 119.914 -0.051 0.000 2.417 91 V HA 0.328 4.448 4.120 0.000 0.000 0.291 91 V C -0.256 175.748 176.094 -0.149 0.000 1.024 91 V CA -0.734 61.445 62.300 -0.202 0.000 0.861 91 V CB 1.298 33.015 31.823 -0.176 0.000 0.985 91 V HN 0.298 nan 8.190 nan 0.000 0.436 92 H N 2.489 121.430 119.070 -0.216 0.000 2.996 92 H HA 0.515 5.071 4.556 0.000 0.000 0.368 92 H C -1.505 173.701 175.328 -0.203 0.000 1.185 92 H CA -0.946 54.992 56.048 -0.182 0.000 1.160 92 H CB 1.202 30.941 29.762 -0.039 0.000 1.820 92 H HN 0.338 nan 8.280 nan 0.000 0.547 93 F N 1.586 121.618 119.950 0.136 0.000 2.518 93 F HA 0.054 4.581 4.527 -0.000 0.000 0.359 93 F C 2.053 177.951 175.800 0.164 0.000 1.118 93 F CA 0.867 58.927 58.000 0.100 0.000 1.287 93 F CB 1.229 40.297 39.000 0.114 0.000 1.132 93 F HN 0.757 nan 8.300 nan 0.000 0.587 94 T N -2.777 111.983 114.554 0.344 0.000 3.014 94 T HA 0.093 4.443 4.350 0.000 0.000 0.250 94 T C 0.711 175.540 174.700 0.216 0.000 1.060 94 T CA 0.058 62.330 62.100 0.286 0.000 1.040 94 T CB 0.013 69.081 68.868 0.332 0.000 0.971 94 T HN 0.375 nan 8.240 nan 0.000 0.497 95 S N 2.301 118.118 115.700 0.195 0.000 2.480 95 S HA 0.263 4.733 4.470 0.000 0.000 0.286 95 S C 1.443 176.079 174.600 0.060 0.000 1.180 95 S CA -0.806 57.456 58.200 0.103 0.000 1.075 95 S CB 0.412 63.651 63.200 0.065 0.000 0.996 95 S HN 0.551 nan 8.310 nan 0.000 0.487 96 N N 3.114 121.837 118.700 0.040 0.000 2.453 96 N HA -0.105 4.635 4.740 0.000 0.000 0.183 96 N C -0.359 175.149 175.510 -0.004 0.000 1.041 96 N CA 0.475 53.539 53.050 0.022 0.000 0.900 96 N CB 0.041 38.539 38.487 0.018 0.000 0.961 96 N HN 0.451 nan 8.380 nan 0.000 0.443 97 D N 0.136 120.522 120.400 -0.023 0.000 2.613 97 D HA 0.270 4.910 4.640 0.000 0.000 0.312 97 D C 0.981 177.223 176.300 -0.095 0.000 1.202 97 D CA -0.403 53.567 54.000 -0.050 0.000 0.825 97 D CB 0.394 41.171 40.800 -0.039 0.000 1.113 97 D HN -0.018 nan 8.370 nan 0.000 0.502 98 L N 1.329 122.458 121.223 -0.156 0.000 1.997 98 L HA -0.233 4.107 4.340 0.000 0.000 0.216 98 L C 2.500 179.265 176.870 -0.174 0.000 1.074 98 L CA 1.681 56.375 54.840 -0.244 0.000 0.763 98 L CB -0.191 41.508 42.059 -0.601 0.000 0.890 98 L HN 0.302 nan 8.230 nan 0.000 0.434 99 K N -1.250 119.058 120.400 -0.154 0.000 2.519 99 K HA -0.070 4.250 4.320 0.000 0.000 0.196 99 K C 1.560 178.142 176.600 -0.029 0.000 1.041 99 K CA 1.417 57.683 56.287 -0.036 0.000 0.954 99 K CB -0.197 32.320 32.500 0.029 0.000 0.774 99 K HN 0.188 nan 8.250 nan 0.000 0.480 100 S N 0.323 115.961 115.700 -0.104 0.000 2.496 100 S HA 0.121 4.591 4.470 0.000 0.000 0.224 100 S C 1.073 175.474 174.600 -0.332 0.000 0.996 100 S CA 0.486 58.597 58.200 -0.147 0.000 0.927 100 S CB 0.506 63.635 63.200 -0.119 0.000 0.774 100 S HN 0.714 nan 8.310 nan 0.000 0.524 101 G N 1.561 110.000 108.800 -0.602 0.000 2.223 101 G HA2 -0.058 3.902 3.960 0.000 0.000 0.200 101 G HA3 -0.058 3.902 3.960 0.000 0.000 0.200 101 G C -0.787 173.472 174.900 -1.068 0.000 1.061 101 G CA -0.340 43.848 45.100 -1.519 0.000 0.790 101 G HN 0.282 nan 8.290 nan 0.000 0.498 102 D N 0.569 120.705 120.400 -0.440 0.000 2.443 102 D HA 0.587 5.227 4.640 0.000 0.000 0.281 102 D C 1.188 177.587 176.300 0.165 0.000 1.210 102 D CA 0.276 54.236 54.000 -0.067 0.000 0.875 102 D CB 0.519 41.301 40.800 -0.030 0.000 1.125 102 D HN 0.368 nan 8.370 nan 0.000 0.503 103 A N 1.442 124.505 122.820 0.405 0.000 2.255 103 A HA 0.126 4.446 4.320 0.000 0.000 0.206 103 A C 0.938 178.912 177.584 0.649 0.000 1.193 103 A CA -0.069 52.256 52.037 0.479 0.000 0.794 103 A CB -0.242 19.006 19.000 0.414 0.000 0.794 103 A HN 0.363 nan 8.150 nan 0.000 0.481 104 S N 0.285 116.229 115.700 0.406 0.000 2.558 104 S HA 0.410 4.880 4.470 0.000 0.000 0.288 104 S C 0.198 174.873 174.600 0.125 0.000 1.318 104 S CA 0.290 58.618 58.200 0.214 0.000 1.056 104 S CB 0.259 63.464 63.200 0.008 0.000 0.853 104 S HN 0.587 nan 8.310 nan 0.000 0.505 105 I N -0.315 120.087 120.570 -0.281 0.000 2.892 105 I HA 0.624 4.794 4.170 0.000 0.000 0.306 105 I C -0.678 175.139 176.117 -0.500 0.000 1.078 105 I CA -1.068 59.944 61.300 -0.479 0.000 1.032 105 I CB 1.854 39.264 38.000 -0.984 0.000 1.229 105 I HN 0.290 nan 8.210 nan 0.000 0.435 106 N N 2.365 120.783 118.700 -0.471 0.000 2.399 106 N HA 0.507 5.247 4.740 0.000 0.000 0.295 106 N C -1.235 173.965 175.510 -0.517 0.000 1.048 106 N CA -0.353 52.442 53.050 -0.425 0.000 0.886 106 N CB 2.678 40.924 38.487 -0.403 0.000 1.185 106 N HN 0.471 nan 8.380 nan 0.000 0.487 107 V N 2.017 121.701 119.914 -0.384 0.000 2.293 107 V HA 0.248 4.368 4.120 0.000 0.000 0.275 107 V C 0.794 176.776 176.094 -0.186 0.000 1.021 107 V CA -0.859 61.258 62.300 -0.305 0.000 0.815 107 V CB 0.619 32.243 31.823 -0.331 0.000 1.025 107 V HN 0.713 nan 8.190 nan 0.000 0.448 108 T N 0.988 115.459 114.554 -0.138 0.000 2.849 108 T HA 0.341 4.691 4.350 0.000 0.000 0.284 108 T C 0.627 175.309 174.700 -0.028 0.000 1.004 108 T CA -0.309 61.757 62.100 -0.056 0.000 1.021 108 T CB 0.588 69.460 68.868 0.005 0.000 1.013 108 T HN 0.755 nan 8.240 nan 0.000 0.527 109 N N 0.447 119.140 118.700 -0.011 0.000 2.686 109 N HA -0.159 4.581 4.740 0.000 0.000 0.261 109 N C -0.535 174.974 175.510 -0.002 0.000 1.001 109 N CA 0.209 53.258 53.050 -0.001 0.000 0.764 109 N CB -1.751 36.741 38.487 0.009 0.000 0.898 109 N HN 0.735 nan 8.380 nan 0.000 0.544 110 L N 0.559 121.776 121.223 -0.011 0.000 2.543 110 L HA -0.061 4.279 4.340 0.000 0.000 0.285 110 L C 1.260 178.138 176.870 0.013 0.000 1.236 110 L CA 0.581 55.417 54.840 -0.006 0.000 0.871 110 L CB 0.291 42.340 42.059 -0.017 0.000 1.121 110 L HN 0.362 nan 8.230 nan 0.000 0.501 111 Q N 2.644 122.461 119.800 0.029 0.000 2.240 111 Q HA 0.312 4.652 4.340 0.000 0.000 0.260 111 Q C 0.969 176.994 176.000 0.042 0.000 1.018 111 Q CA -0.826 54.998 55.803 0.035 0.000 0.898 111 Q CB 1.662 30.426 28.738 0.044 0.000 1.301 111 Q HN 0.600 nan 8.270 nan 0.000 0.469 112 L N 0.668 121.914 121.223 0.038 0.000 2.083 112 L HA -0.206 4.134 4.340 0.000 0.000 0.209 112 L C 2.301 179.204 176.870 0.056 0.000 1.083 112 L CA 1.857 56.722 54.840 0.041 0.000 0.752 112 L CB -0.548 41.530 42.059 0.033 0.000 0.899 112 L HN 0.705 nan 8.230 nan 0.000 0.433 113 S N -1.316 114.420 115.700 0.060 0.000 2.474 113 S HA -0.161 4.309 4.470 0.000 0.000 0.235 113 S C 1.303 175.967 174.600 0.107 0.000 0.997 113 S CA 1.045 59.291 58.200 0.076 0.000 0.949 113 S CB -0.328 62.916 63.200 0.074 0.000 0.766 113 S HN 0.367 nan 8.310 nan 0.000 0.517 114 D N 1.315 121.784 120.400 0.115 0.000 2.371 114 D HA 0.201 4.841 4.640 0.000 0.000 0.221 114 D C 0.480 176.899 176.300 0.198 0.000 0.986 114 D CA 0.138 54.240 54.000 0.170 0.000 0.899 114 D CB -0.319 40.569 40.800 0.146 0.000 0.902 114 D HN 0.510 nan 8.370 nan 0.000 0.530 115 I N 0.707 121.355 120.570 0.130 0.000 2.683 115 I HA 0.273 4.443 4.170 0.000 0.000 0.286 115 I C 1.282 177.462 176.117 0.104 0.000 1.175 115 I CA 0.473 61.849 61.300 0.128 0.000 1.429 115 I CB 0.602 38.652 38.000 0.084 0.000 1.371 115 I HN 0.007 nan 8.210 nan 0.000 0.569 116 G N 3.982 112.860 108.800 0.130 0.000 2.343 116 G HA2 0.145 4.105 3.960 0.000 0.000 0.289 116 G HA3 0.145 4.105 3.960 0.000 0.000 0.289 116 G C -1.236 173.705 174.900 0.069 0.000 1.295 116 G CA -0.785 44.333 45.100 0.028 0.000 0.869 116 G HN 0.404 nan 8.290 nan 0.000 0.522 117 T N 0.857 115.375 114.554 -0.060 0.000 2.771 117 T HA 0.599 4.949 4.350 0.000 0.000 0.281 117 T C -1.214 173.391 174.700 -0.159 0.000 0.982 117 T CA 0.099 62.172 62.100 -0.046 0.000 0.978 117 T CB 0.821 69.655 68.868 -0.056 0.000 0.930 117 T HN 0.360 nan 8.240 nan 0.000 0.447 118 Y N 2.249 122.519 120.300 -0.050 0.000 2.331 118 Y HA 0.459 5.009 4.550 -0.000 0.000 0.338 118 Y C 0.515 176.461 175.900 0.077 0.000 0.976 118 Y CA -0.862 57.276 58.100 0.064 0.000 1.137 118 Y CB 1.541 40.083 38.460 0.137 0.000 1.172 118 Y HN 0.524 nan 8.280 nan 0.000 0.478 119 Q N 2.572 122.452 119.800 0.134 0.000 2.309 119 Q HA 0.554 4.894 4.340 0.000 0.000 0.264 119 Q C -1.460 174.318 176.000 -0.369 0.000 1.008 119 Q CA -0.747 55.001 55.803 -0.092 0.000 0.853 119 Q CB 1.641 30.310 28.738 -0.116 0.000 1.314 119 Q HN 0.828 nan 8.270 nan 0.000 0.448 120 c N 5.046 123.235 118.600 -0.686 0.000 2.301 120 c HA 0.485 5.055 4.570 0.000 0.000 0.313 120 c C -0.727 173.010 174.090 -0.588 0.000 1.121 120 c CA -0.562 55.089 56.329 -1.131 0.000 1.507 120 c CB -0.589 41.011 42.510 -1.517 0.000 1.975 120 c HN 0.808 nan 8.230 nan 0.000 0.425 121 K N 4.124 124.265 120.400 -0.432 0.000 2.276 121 K HA 0.579 4.899 4.320 0.000 0.000 0.285 121 K C -0.874 175.552 176.600 -0.289 0.000 1.062 121 K CA -0.180 55.937 56.287 -0.283 0.000 0.918 121 K CB 1.208 33.594 32.500 -0.189 0.000 1.055 121 K HN 0.549 nan 8.250 nan 0.000 0.477 122 V N 4.961 124.692 119.914 -0.306 0.000 2.407 122 V HA 0.297 4.417 4.120 0.000 0.000 0.291 122 V C -0.606 175.312 176.094 -0.292 0.000 1.018 122 V CA -0.848 61.222 62.300 -0.384 0.000 0.842 122 V CB 1.517 32.935 31.823 -0.676 0.000 0.996 122 V HN 0.680 nan 8.190 nan 0.000 0.426 123 K N 3.724 123.995 120.400 -0.215 0.000 2.270 123 K HA 0.655 4.975 4.320 0.000 0.000 0.255 123 K C -0.675 175.859 176.600 -0.111 0.000 0.936 123 K CA -0.802 55.402 56.287 -0.138 0.000 0.809 123 K CB 2.365 34.812 32.500 -0.089 0.000 1.131 123 K HN 0.490 nan 8.250 nan 0.000 0.427 124 K N 2.311 122.664 120.400 -0.078 0.000 2.764 124 K HA 0.281 4.601 4.320 0.000 0.000 0.239 124 K C -1.127 175.462 176.600 -0.018 0.000 1.048 124 K CA -0.394 55.875 56.287 -0.030 0.000 1.057 124 K CB 1.322 33.819 32.500 -0.005 0.000 1.251 124 K HN 0.823 nan 8.250 nan 0.000 0.524 125 A N 4.166 126.977 122.820 -0.016 0.000 2.584 125 A HA 0.102 4.422 4.320 0.000 0.000 0.239 125 A C -1.618 175.963 177.584 -0.006 0.000 1.043 125 A CA -0.529 51.499 52.037 -0.014 0.000 0.756 125 A CB -0.098 18.894 19.000 -0.012 0.000 0.963 125 A HN 0.590 nan 8.150 nan 0.000 0.511 126 P HA 0.074 nan 4.420 nan 0.000 0.253 126 P C 0.712 178.001 177.300 -0.018 0.000 1.260 126 P CA 0.581 63.673 63.100 -0.013 0.000 0.800 126 P CB -0.213 31.482 31.700 -0.009 0.000 1.162 127 G N 0.509 109.297 108.800 -0.019 0.000 2.365 127 G HA2 0.401 4.361 3.960 0.000 0.000 0.249 127 G HA3 0.401 4.361 3.960 0.000 0.000 0.249 127 G C -0.489 174.380 174.900 -0.052 0.000 1.288 127 G CA 0.041 45.124 45.100 -0.028 0.000 0.887 127 G HN 0.060 nan 8.290 nan 0.000 0.524 128 V N 0.253 120.133 119.914 -0.057 0.000 2.777 128 V HA 0.881 5.001 4.120 0.000 0.000 0.306 128 V C -0.003 176.043 176.094 -0.080 0.000 1.112 128 V CA -0.608 61.645 62.300 -0.078 0.000 0.917 128 V CB 0.954 32.738 31.823 -0.065 0.000 1.018 128 V HN 1.449 nan 8.190 nan 0.000 0.426 129 A N 3.911 126.662 122.820 -0.114 0.000 2.609 129 A HA 1.034 5.354 4.320 0.000 0.000 0.291 129 A C -1.176 176.322 177.584 -0.143 0.000 1.096 129 A CA -0.471 51.504 52.037 -0.104 0.000 0.684 129 A CB 2.319 21.272 19.000 -0.078 0.000 1.282 129 A HN 1.553 nan 8.150 nan 0.000 0.412 130 N N 0.051 118.675 118.700 -0.127 0.000 2.708 130 N HA 0.621 5.361 4.740 0.000 0.000 0.257 130 N C -1.213 174.215 175.510 -0.136 0.000 1.373 130 N CA -0.847 52.104 53.050 -0.166 0.000 0.843 130 N CB 1.718 40.103 38.487 -0.170 0.000 1.503 130 N HN 0.733 nan 8.380 nan 0.000 0.504 131 K N 0.340 120.634 120.400 -0.178 0.000 2.427 131 K HA 0.440 4.760 4.320 0.000 0.000 0.252 131 K C -1.364 175.152 176.600 -0.140 0.000 0.931 131 K CA -0.760 55.450 56.287 -0.128 0.000 0.793 131 K CB 1.456 33.890 32.500 -0.110 0.000 1.211 131 K HN 0.574 nan 8.250 nan 0.000 0.426 132 K N 4.015 124.355 120.400 -0.100 0.000 2.182 132 K HA 0.485 4.805 4.320 0.000 0.000 0.262 132 K C -0.634 175.878 176.600 -0.147 0.000 0.957 132 K CA -0.703 55.498 56.287 -0.144 0.000 0.842 132 K CB 1.445 33.828 32.500 -0.195 0.000 1.099 132 K HN 0.486 nan 8.250 nan 0.000 0.438 133 I N 2.734 123.231 120.570 -0.122 0.000 2.447 133 I HA 0.181 4.351 4.170 0.000 0.000 0.287 133 I C -0.849 175.206 176.117 -0.104 0.000 1.023 133 I CA -0.888 60.378 61.300 -0.058 0.000 1.083 133 I CB 1.544 39.590 38.000 0.076 0.000 1.245 133 I HN 0.554 nan 8.210 nan 0.000 0.434 134 H N 5.950 125.084 119.070 0.107 0.000 2.820 134 H HA 0.357 4.913 4.556 0.000 0.000 0.278 134 H C -0.596 174.788 175.328 0.095 0.000 1.142 134 H CA -0.512 55.599 56.048 0.105 0.000 1.346 134 H CB 0.834 30.634 29.762 0.064 0.000 1.438 134 H HN 0.326 nan 8.280 nan 0.000 0.473 135 L N 4.963 126.315 121.223 0.214 0.000 2.265 135 L HA 0.339 4.679 4.340 0.000 0.000 0.288 135 L C -0.914 176.027 176.870 0.119 0.000 1.058 135 L CA -0.450 54.461 54.840 0.118 0.000 0.809 135 L CB 0.646 42.726 42.059 0.035 0.000 1.179 135 L HN 0.369 nan 8.230 nan 0.000 0.429 136 V N 5.888 125.847 119.914 0.075 0.000 2.435 136 V HA 0.488 4.608 4.120 0.000 0.000 0.290 136 V C -0.339 175.777 176.094 0.038 0.000 1.030 136 V CA -0.723 61.613 62.300 0.060 0.000 0.881 136 V CB 1.735 33.588 31.823 0.050 0.000 0.983 136 V HN 0.472 nan 8.190 nan 0.000 0.445 137 V N 6.519 126.456 119.914 0.039 0.000 2.350 137 V HA 0.453 4.573 4.120 0.000 0.000 0.285 137 V C -0.171 175.937 176.094 0.024 0.000 1.014 137 V CA -0.356 61.959 62.300 0.026 0.000 0.831 137 V CB 1.296 33.136 31.823 0.030 0.000 1.000 137 V HN 0.638 nan 8.190 nan 0.000 0.433 138 L N 5.057 126.291 121.223 0.018 0.000 2.448 138 L HA 0.644 4.984 4.340 0.000 0.000 0.258 138 L C 0.335 177.213 176.870 0.013 0.000 1.104 138 L CA -0.149 54.700 54.840 0.016 0.000 0.800 138 L CB 1.043 43.110 42.059 0.013 0.000 1.241 138 L HN 0.325 nan 8.230 nan 0.000 0.472 139 V N 0.000 119.921 119.914 0.012 0.000 2.409 139 V HA 0.000 4.120 4.120 0.000 0.000 0.244 139 V CA 0.000 62.306 62.300 0.010 0.000 1.235 139 V CB 0.000 31.829 31.823 0.011 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556