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 2j1k_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 0.000 177.592 177.584 0.014 0.000 1.274 17 A CA 0.000 52.045 52.037 0.013 0.000 0.836 17 A CB 0.000 19.012 19.000 0.019 0.000 0.831 18 R N -0.124 120.383 120.500 0.013 0.000 2.173 18 R HA 0.323 4.663 4.340 0.000 0.000 0.208 18 R C 0.689 176.996 176.300 0.012 0.000 1.035 18 R CA 1.426 57.532 56.100 0.011 0.000 1.004 18 R CB -0.025 30.280 30.300 0.008 0.000 0.917 18 R HN 1.457 nan 8.270 nan 0.000 0.462 19 S N -0.460 115.249 115.700 0.016 0.000 2.643 19 S HA 0.304 4.774 4.470 0.000 0.000 0.270 19 S C -0.918 173.698 174.600 0.028 0.000 1.166 19 S CA -1.114 57.096 58.200 0.017 0.000 0.815 19 S CB 1.281 64.486 63.200 0.009 0.000 1.139 19 S HN 0.168 nan 8.310 nan 0.000 0.472 20 L N 2.823 124.062 121.223 0.027 0.000 2.418 20 L HA 0.556 4.896 4.340 0.000 0.000 0.274 20 L C -0.174 176.715 176.870 0.033 0.000 1.135 20 L CA 0.507 55.373 54.840 0.043 0.000 0.870 20 L CB 0.574 42.645 42.059 0.019 0.000 1.154 20 L HN 1.025 nan 8.230 nan 0.000 0.462 21 S N 4.608 120.345 115.700 0.061 0.000 2.607 21 S HA 0.651 5.121 4.470 0.000 0.000 0.273 21 S C -0.831 173.820 174.600 0.085 0.000 1.148 21 S CA -0.974 57.253 58.200 0.046 0.000 0.833 21 S CB 1.587 64.806 63.200 0.031 0.000 1.130 21 S HN 0.436 nan 8.310 nan 0.000 0.470 22 I N 1.653 122.257 120.570 0.057 0.000 2.441 22 I HA 0.356 4.526 4.170 0.000 0.000 0.295 22 I C -0.201 175.946 176.117 0.051 0.000 0.994 22 I CA -0.604 60.741 61.300 0.075 0.000 1.144 22 I CB 2.263 40.283 38.000 0.033 0.000 1.314 22 I HN 0.692 nan 8.210 nan 0.000 0.445 23 T N 3.174 117.762 114.554 0.057 0.000 2.779 23 T HA 0.152 4.502 4.350 0.000 0.000 0.296 23 T C 0.087 174.812 174.700 0.042 0.000 0.938 23 T CA -0.162 61.964 62.100 0.043 0.000 1.119 23 T CB 0.234 69.126 68.868 0.040 0.000 0.891 23 T HN 0.814 nan 8.240 nan 0.000 0.526 24 T N 4.381 118.956 114.554 0.035 0.000 3.460 24 T HA -0.074 4.276 4.350 0.000 0.000 0.416 24 T C -1.683 173.035 174.700 0.030 0.000 0.766 24 T CA -0.093 62.028 62.100 0.036 0.000 2.180 24 T CB -0.880 68.015 68.868 0.044 0.000 1.712 24 T HN 0.532 nan 8.240 nan 0.000 0.723 25 P HA 0.052 nan 4.420 nan 0.000 0.239 25 P C 0.284 177.591 177.300 0.012 0.000 1.184 25 P CA 0.993 64.095 63.100 0.004 0.000 0.760 25 P CB 0.562 32.260 31.700 -0.003 0.000 0.884 26 E N 0.169 120.390 120.200 0.035 0.000 2.260 26 E HA 0.340 4.690 4.350 0.000 0.000 0.266 26 E C -1.074 175.575 176.600 0.082 0.000 0.887 26 E CA -0.342 56.097 56.400 0.065 0.000 0.777 26 E CB 2.568 32.317 29.700 0.081 0.000 1.205 26 E HN 0.036 nan 8.360 nan 0.000 0.414 27 E N 3.085 123.348 120.200 0.105 0.000 2.383 27 E HA 0.533 4.883 4.350 0.000 0.000 0.275 27 E C -1.401 175.292 176.600 0.155 0.000 0.918 27 E CA -0.569 55.892 56.400 0.102 0.000 0.764 27 E CB 2.029 31.773 29.700 0.073 0.000 1.252 27 E HN 0.312 nan 8.360 nan 0.000 0.449 28 M N 3.870 123.543 119.600 0.122 0.000 2.151 28 M HA 0.463 4.943 4.480 0.000 0.000 0.290 28 M C -1.442 174.905 176.300 0.078 0.000 0.965 28 M CA -0.256 55.121 55.300 0.128 0.000 0.930 28 M CB 1.418 34.075 32.600 0.095 0.000 1.560 28 M HN 0.418 nan 8.290 nan 0.000 0.438 29 I N 2.414 123.026 120.570 0.069 0.000 2.433 29 I HA 0.402 4.572 4.170 0.000 0.000 0.292 29 I C -0.520 175.616 176.117 0.031 0.000 1.001 29 I CA -0.519 60.802 61.300 0.035 0.000 1.119 29 I CB 1.981 39.981 38.000 -0.000 0.000 1.289 29 I HN 0.610 nan 8.210 nan 0.000 0.438 30 E N 6.651 126.866 120.200 0.024 0.000 2.187 30 E HA 0.484 4.834 4.350 0.000 0.000 0.268 30 E C -1.281 175.326 176.600 0.011 0.000 0.896 30 E CA -0.767 55.646 56.400 0.021 0.000 0.766 30 E CB 1.337 31.050 29.700 0.022 0.000 1.142 30 E HN 0.340 nan 8.360 nan 0.000 0.408 31 K N 1.062 121.466 120.400 0.007 0.000 2.466 31 K HA 0.644 4.964 4.320 0.000 0.000 0.260 31 K C -1.129 175.474 176.600 0.005 0.000 1.011 31 K CA -0.922 55.366 56.287 0.001 0.000 0.871 31 K CB 1.816 34.309 32.500 -0.012 0.000 1.404 31 K HN 0.499 nan 8.250 nan 0.000 0.450 32 A N 0.922 123.744 122.820 0.004 0.000 2.295 32 A HA 0.456 4.776 4.320 0.000 0.000 0.318 32 A C -0.316 177.271 177.584 0.005 0.000 1.134 32 A CA -0.624 51.416 52.037 0.006 0.000 0.827 32 A CB 0.225 19.228 19.000 0.006 0.000 1.136 32 A HN 0.650 nan 8.150 nan 0.000 0.493 33 K N 0.670 121.075 120.400 0.009 0.000 2.485 33 K HA 0.398 4.718 4.320 0.000 0.000 0.277 33 K C 0.910 177.514 176.600 0.007 0.000 0.990 33 K CA 0.401 56.694 56.287 0.010 0.000 0.994 33 K CB 0.124 32.633 32.500 0.013 0.000 0.906 33 K HN 1.844 nan 8.250 nan 0.000 0.488 34 G N 1.184 109.988 108.800 0.006 0.000 2.336 34 G HA2 -0.295 3.665 3.960 0.000 0.000 0.233 34 G HA3 -0.295 3.665 3.960 0.000 0.000 0.233 34 G C -0.124 174.777 174.900 0.002 0.000 1.053 34 G CA 0.220 45.323 45.100 0.005 0.000 0.625 34 G HN 0.737 nan 8.290 nan 0.000 0.511 35 E N 1.283 121.482 120.200 -0.002 0.000 2.410 35 E HA 0.447 4.797 4.350 0.000 0.000 0.255 35 E C 0.710 177.302 176.600 -0.014 0.000 1.194 35 E CA 0.533 56.930 56.400 -0.005 0.000 0.955 35 E CB 0.478 30.175 29.700 -0.006 0.000 0.988 35 E HN 0.471 nan 8.360 nan 0.000 0.461 36 T N -1.983 112.561 114.554 -0.015 0.000 2.829 36 T HA 0.588 4.938 4.350 0.000 0.000 0.282 36 T C -0.449 174.227 174.700 -0.039 0.000 0.990 36 T CA -0.984 61.097 62.100 -0.032 0.000 1.028 36 T CB 1.410 70.269 68.868 -0.015 0.000 0.951 36 T HN 0.445 nan 8.240 nan 0.000 0.460 37 A N 3.425 126.193 122.820 -0.086 0.000 2.260 37 A HA 0.536 4.856 4.320 0.000 0.000 0.314 37 A C -0.845 176.679 177.584 -0.099 0.000 1.257 37 A CA -0.799 51.180 52.037 -0.098 0.000 0.871 37 A CB 0.169 19.063 19.000 -0.176 0.000 1.166 37 A HN 0.922 nan 8.150 nan 0.000 0.522 38 Y N 3.921 124.131 120.300 -0.151 0.000 2.452 38 Y HA 0.467 5.017 4.550 -0.000 0.000 0.348 38 Y C -0.568 175.243 175.900 -0.149 0.000 0.985 38 Y CA -0.674 57.339 58.100 -0.145 0.000 1.214 38 Y CB 0.482 38.896 38.460 -0.076 0.000 1.136 38 Y HN 0.519 nan 8.280 nan 0.000 0.523 39 L N 10.155 131.014 121.223 -0.607 0.000 2.287 39 L HA 0.384 4.724 4.340 0.000 0.000 0.280 39 L C -2.390 174.176 176.870 -0.506 0.000 1.055 39 L CA -2.078 52.463 54.840 -0.500 0.000 0.863 39 L CB 0.682 42.368 42.059 -0.621 0.000 1.245 39 L HN 0.519 nan 8.230 nan 0.000 0.432 40 P HA 0.086 nan 4.420 nan 0.000 0.276 40 P C -0.557 176.799 177.300 0.093 0.000 1.230 40 P CA -0.384 62.569 63.100 -0.245 0.000 0.776 40 P CB 1.089 32.754 31.700 -0.058 0.000 0.888 41 c N 4.865 123.571 118.600 0.178 0.000 3.430 41 c HA 0.295 4.865 4.570 0.000 0.000 0.268 41 c C -0.457 173.779 174.090 0.245 0.000 1.101 41 c CA -0.635 55.827 56.329 0.221 0.000 1.286 41 c CB -0.767 41.910 42.510 0.279 0.000 1.795 41 c HN 0.476 nan 8.230 nan 0.000 0.569 42 K N 3.124 123.623 120.400 0.165 0.000 2.143 42 K HA 0.730 5.050 4.320 0.000 0.000 0.272 42 K C -0.608 176.077 176.600 0.141 0.000 1.001 42 K CA -0.165 56.181 56.287 0.097 0.000 0.915 42 K CB 1.344 33.861 32.500 0.028 0.000 1.047 42 K HN 0.639 nan 8.250 nan 0.000 0.458 43 F N -1.798 118.149 119.950 -0.004 0.000 2.599 43 F HA 0.517 5.044 4.527 -0.000 0.000 0.311 43 F C -0.608 175.184 175.800 -0.014 0.000 1.076 43 F CA -1.006 56.984 58.000 -0.017 0.000 0.937 43 F CB 1.350 40.330 39.000 -0.033 0.000 1.282 43 F HN 0.186 nan 8.300 nan 0.000 0.460 44 T N 3.209 117.843 114.554 0.133 0.000 2.895 44 T HA 0.670 5.020 4.350 0.000 0.000 0.283 44 T C -0.505 174.282 174.700 0.145 0.000 1.014 44 T CA -0.634 61.498 62.100 0.053 0.000 1.037 44 T CB 1.608 70.494 68.868 0.030 0.000 1.006 44 T HN 0.568 nan 8.240 nan 0.000 0.468 45 L N 2.302 123.583 121.223 0.096 0.000 2.334 45 L HA 0.644 4.984 4.340 0.000 0.000 0.276 45 L C 0.564 177.467 176.870 0.055 0.000 1.014 45 L CA -0.878 54.025 54.840 0.106 0.000 0.815 45 L CB 1.938 44.067 42.059 0.116 0.000 1.268 45 L HN 0.774 nan 8.230 nan 0.000 0.428 46 S N 0.992 116.720 115.700 0.047 0.000 2.681 46 S HA 0.518 4.988 4.470 0.000 0.000 0.299 46 S C -1.920 172.695 174.600 0.026 0.000 1.113 46 S CA -1.312 56.906 58.200 0.029 0.000 1.013 46 S CB 1.636 64.850 63.200 0.023 0.000 1.076 46 S HN 0.472 nan 8.310 nan 0.000 0.534 47 P HA -0.150 nan 4.420 nan 0.000 0.221 47 P C 1.058 178.367 177.300 0.015 0.000 1.145 47 P CA 1.291 64.401 63.100 0.016 0.000 0.795 47 P CB -0.118 31.589 31.700 0.012 0.000 0.775 48 E N -0.008 120.200 120.200 0.014 0.000 2.371 48 E HA -0.071 4.279 4.350 0.000 0.000 0.194 48 E C -0.088 176.520 176.600 0.013 0.000 1.012 48 E CA 0.147 56.554 56.400 0.011 0.000 0.860 48 E CB -0.610 29.095 29.700 0.008 0.000 0.811 48 E HN 0.092 nan 8.360 nan 0.000 0.502 49 D N 2.454 122.865 120.400 0.018 0.000 2.541 49 D HA 0.014 4.654 4.640 0.000 0.000 0.231 49 D C 0.379 176.693 176.300 0.024 0.000 1.163 49 D CA 0.236 54.248 54.000 0.021 0.000 1.077 49 D CB 0.826 41.645 40.800 0.031 0.000 1.110 49 D HN 0.250 nan 8.370 nan 0.000 0.499 50 Q N 0.290 120.100 119.800 0.017 0.000 2.319 50 Q HA 0.120 4.460 4.340 0.000 0.000 0.202 50 Q C 1.135 177.145 176.000 0.017 0.000 0.896 50 Q CA -0.107 55.706 55.803 0.017 0.000 0.942 50 Q CB 1.010 29.756 28.738 0.013 0.000 1.083 50 Q HN 0.347 nan 8.270 nan 0.000 0.510 51 G N 2.593 111.401 108.800 0.013 0.000 2.588 51 G HA2 0.248 4.208 3.960 0.000 0.000 0.278 51 G HA3 0.248 4.208 3.960 0.000 0.000 0.278 51 G C -2.440 172.471 174.900 0.018 0.000 1.307 51 G CA -0.789 44.317 45.100 0.010 0.000 1.016 51 G HN -0.023 nan 8.290 nan 0.000 0.503 52 P HA 0.171 nan 4.420 nan 0.000 0.276 52 P C -0.323 176.998 177.300 0.036 0.000 1.235 52 P CA -0.573 62.543 63.100 0.026 0.000 0.772 52 P CB 1.386 33.094 31.700 0.013 0.000 0.871 53 L N 3.448 124.716 121.223 0.075 0.000 2.499 53 L HA 0.212 4.552 4.340 0.000 0.000 0.273 53 L C 0.065 177.004 176.870 0.116 0.000 1.195 53 L CA 1.224 56.122 54.840 0.096 0.000 0.882 53 L CB -0.453 41.716 42.059 0.184 0.000 1.133 53 L HN 0.319 nan 8.230 nan 0.000 0.483 54 D N 5.184 125.618 120.400 0.056 0.000 2.375 54 D HA 0.382 5.022 4.640 0.000 0.000 0.241 54 D C -1.129 175.179 176.300 0.014 0.000 1.361 54 D CA -0.138 53.893 54.000 0.051 0.000 0.995 54 D CB 0.487 41.285 40.800 -0.002 0.000 1.312 54 D HN 0.397 nan 8.370 nan 0.000 0.576 55 I N 1.878 122.515 120.570 0.111 0.000 2.646 55 I HA 0.537 4.707 4.170 0.000 0.000 0.299 55 I C -0.195 176.017 176.117 0.158 0.000 1.036 55 I CA -0.861 60.471 61.300 0.054 0.000 1.074 55 I CB 2.366 40.386 38.000 0.032 0.000 1.258 55 I HN 0.241 nan 8.210 nan 0.000 0.430 56 E N 4.235 124.471 120.200 0.061 0.000 2.354 56 E HA 0.323 4.673 4.350 0.000 0.000 0.283 56 E C -2.323 174.266 176.600 -0.018 0.000 0.938 56 E CA -0.646 55.807 56.400 0.090 0.000 0.777 56 E CB 1.434 31.133 29.700 -0.003 0.000 1.222 56 E HN 0.469 nan 8.360 nan 0.000 0.423 57 W N 4.153 125.472 121.300 0.031 0.000 2.551 57 W HA 0.596 5.256 4.660 0.000 0.000 0.330 57 W C -0.658 175.824 176.519 -0.062 0.000 1.063 57 W CA -0.423 56.914 57.345 -0.013 0.000 1.222 57 W CB 1.387 30.829 29.460 -0.030 0.000 1.349 57 W HN 0.409 nan 8.180 nan 0.000 0.536 58 L N 4.237 125.553 121.223 0.155 0.000 2.350 58 L HA 0.652 4.992 4.340 0.000 0.000 0.260 58 L C -0.934 175.855 176.870 -0.134 0.000 1.015 58 L CA -1.201 53.624 54.840 -0.025 0.000 0.821 58 L CB 2.224 44.237 42.059 -0.078 0.000 1.370 58 L HN 0.340 nan 8.230 nan 0.000 0.416 59 I N 0.166 120.533 120.570 -0.338 0.000 2.545 59 I HA 0.432 4.602 4.170 0.000 0.000 0.292 59 I C -0.787 175.093 176.117 -0.395 0.000 1.040 59 I CA -0.058 60.895 61.300 -0.578 0.000 1.068 59 I CB 2.053 39.497 38.000 -0.927 0.000 1.251 59 I HN 0.559 nan 8.210 nan 0.000 0.424 60 S N 8.777 124.283 115.700 -0.324 0.000 2.505 60 S HA 0.403 4.873 4.470 0.000 0.000 0.280 60 S C -2.484 172.017 174.600 -0.166 0.000 1.197 60 S CA -1.118 56.971 58.200 -0.184 0.000 1.138 60 S CB 0.558 63.691 63.200 -0.110 0.000 1.010 60 S HN 0.447 nan 8.310 nan 0.000 0.480 61 P HA 0.209 nan 4.420 nan 0.000 0.271 61 P C 0.494 177.788 177.300 -0.011 0.000 1.218 61 P CA -0.283 62.775 63.100 -0.070 0.000 0.780 61 P CB 0.999 32.706 31.700 0.011 0.000 0.901 62 A N 3.245 126.073 122.820 0.013 0.000 1.968 62 A HA -0.167 4.153 4.320 0.000 0.000 0.217 62 A C 1.542 179.143 177.584 0.029 0.000 1.169 62 A CA 1.759 53.813 52.037 0.027 0.000 0.638 62 A CB -1.112 17.912 19.000 0.040 0.000 0.812 62 A HN 0.607 nan 8.150 nan 0.000 0.446 63 D N 0.183 120.605 120.400 0.037 0.000 2.347 63 D HA -0.050 4.590 4.640 0.000 0.000 0.215 63 D C 0.416 176.735 176.300 0.033 0.000 0.976 63 D CA 0.722 54.743 54.000 0.036 0.000 0.884 63 D CB -0.459 40.366 40.800 0.042 0.000 0.915 63 D HN 0.696 nan 8.370 nan 0.000 0.526 64 N N -0.743 117.978 118.700 0.036 0.000 2.774 64 N HA 0.088 4.828 4.740 0.000 0.000 0.264 64 N C 0.143 175.669 175.510 0.025 0.000 1.415 64 N CA -0.671 52.398 53.050 0.031 0.000 0.815 64 N CB 1.138 39.649 38.487 0.039 0.000 1.514 64 N HN -0.178 nan 8.380 nan 0.000 0.523 65 Q N -0.122 119.690 119.800 0.022 0.000 2.435 65 Q HA 0.055 4.395 4.340 0.000 0.000 0.207 65 Q C -0.190 175.820 176.000 0.015 0.000 0.956 65 Q CA 0.759 56.572 55.803 0.016 0.000 0.917 65 Q CB 0.075 28.820 28.738 0.013 0.000 0.997 65 Q HN 0.377 nan 8.270 nan 0.000 0.497 66 K N 0.998 121.414 120.400 0.026 0.000 2.414 66 K HA 0.221 4.541 4.320 0.000 0.000 0.272 66 K C -0.581 176.022 176.600 0.005 0.000 0.993 66 K CA 0.101 56.405 56.287 0.028 0.000 0.964 66 K CB 1.050 33.589 32.500 0.066 0.000 0.925 66 K HN -0.170 nan 8.250 nan 0.000 0.487 67 V N 1.933 121.842 119.914 -0.008 0.000 3.007 67 V HA 0.077 4.197 4.120 0.000 0.000 0.311 67 V C -0.922 175.144 176.094 -0.047 0.000 1.120 67 V CA -0.883 61.397 62.300 -0.034 0.000 0.980 67 V CB 1.956 33.764 31.823 -0.025 0.000 1.033 67 V HN 0.897 nan 8.190 nan 0.000 0.429 68 D N 1.884 122.237 120.400 -0.079 0.000 2.689 68 D HA -0.142 4.498 4.640 0.000 0.000 0.237 68 D C 0.108 176.363 176.300 -0.075 0.000 1.148 68 D CA 0.783 54.733 54.000 -0.083 0.000 0.656 68 D CB -0.501 40.262 40.800 -0.061 0.000 1.050 68 D HN 0.530 nan 8.370 nan 0.000 0.426 69 Q N 0.011 119.747 119.800 -0.106 0.000 2.322 69 Q HA 0.339 4.679 4.340 0.000 0.000 0.256 69 Q C 0.556 176.499 176.000 -0.096 0.000 0.960 69 Q CA -0.600 55.166 55.803 -0.061 0.000 0.934 69 Q CB 1.462 30.196 28.738 -0.006 0.000 1.200 69 Q HN 0.124 nan 8.270 nan 0.000 0.435 70 V N 4.189 124.084 119.914 -0.032 0.000 2.752 70 V HA -0.106 4.014 4.120 0.000 0.000 0.306 70 V C 1.646 177.772 176.094 0.053 0.000 1.099 70 V CA 0.710 62.989 62.300 -0.036 0.000 1.240 70 V CB -0.597 31.126 31.823 -0.167 0.000 0.887 70 V HN 0.837 nan 8.190 nan 0.000 0.499 71 I N 1.839 122.448 120.570 0.065 0.000 3.565 71 I HA 0.552 4.722 4.170 0.000 0.000 0.287 71 I C 0.592 176.823 176.117 0.190 0.000 1.193 71 I CA 0.598 61.980 61.300 0.138 0.000 1.402 71 I CB 0.781 38.806 38.000 0.043 0.000 1.284 71 I HN 0.519 nan 8.210 nan 0.000 0.454 72 I N 1.806 122.465 120.570 0.148 0.000 2.918 72 I HA 0.489 4.659 4.170 0.000 0.000 0.301 72 I C -1.959 174.301 176.117 0.239 0.000 1.312 72 I CA -0.981 60.419 61.300 0.167 0.000 1.007 72 I CB 2.592 40.543 38.000 -0.083 0.000 1.281 72 I HN 0.271 nan 8.210 nan 0.000 0.440 73 L N 4.651 126.092 121.223 0.363 0.000 2.409 73 L HA 0.670 5.010 4.340 0.000 0.000 0.255 73 L C -2.066 175.191 176.870 0.645 0.000 1.027 73 L CA -0.618 54.480 54.840 0.429 0.000 0.834 73 L CB 1.655 43.814 42.059 0.167 0.000 1.426 73 L HN 0.576 nan 8.230 nan 0.000 0.411 74 Y N 1.138 121.664 120.300 0.377 0.000 2.331 74 Y HA 0.793 5.343 4.550 0.000 0.000 0.326 74 Y C -0.927 175.077 175.900 0.173 0.000 1.020 74 Y CA 0.214 58.460 58.100 0.244 0.000 1.136 74 Y CB 1.694 40.153 38.460 -0.001 0.000 1.157 74 Y HN 1.033 nan 8.280 nan 0.000 0.444 75 S N 2.803 118.427 115.700 -0.126 0.000 2.537 75 S HA 0.601 5.071 4.470 0.000 0.000 0.270 75 S C 0.163 174.655 174.600 -0.180 0.000 1.142 75 S CA -0.516 57.604 58.200 -0.134 0.000 0.870 75 S CB 1.252 64.464 63.200 0.020 0.000 1.112 75 S HN 1.849 nan 8.310 nan 0.000 0.466 76 G N 1.632 110.335 108.800 -0.162 0.000 2.305 76 G HA2 -0.200 3.760 3.960 0.000 0.000 0.287 76 G HA3 -0.200 3.760 3.960 0.000 0.000 0.287 76 G C 0.204 174.987 174.900 -0.195 0.000 1.036 76 G CA 0.420 45.455 45.100 -0.110 0.000 0.887 76 G HN 1.390 nan 8.290 nan 0.000 0.505 77 D N -1.874 118.270 120.400 -0.425 0.000 2.945 77 D HA -0.152 4.488 4.640 0.000 0.000 0.225 77 D C 0.565 176.677 176.300 -0.313 0.000 1.158 77 D CA 1.981 55.767 54.000 -0.356 0.000 0.805 77 D CB -0.739 40.026 40.800 -0.058 0.000 1.098 77 D HN 0.774 nan 8.370 nan 0.000 0.426 78 K N -0.144 119.976 120.400 -0.468 0.000 2.426 78 K HA 0.657 4.977 4.320 0.000 0.000 0.251 78 K C 0.003 176.379 176.600 -0.374 0.000 0.941 78 K CA -0.736 55.331 56.287 -0.367 0.000 0.808 78 K CB 2.211 34.442 32.500 -0.448 0.000 1.265 78 K HN -0.071 nan 8.250 nan 0.000 0.432 79 I N 2.811 123.257 120.570 -0.206 0.000 2.359 79 I HA 0.278 4.448 4.170 0.000 0.000 0.294 79 I C -1.012 174.998 176.117 -0.179 0.000 0.987 79 I CA -0.708 60.641 61.300 0.082 0.000 1.225 79 I CB 0.588 38.776 38.000 0.314 0.000 1.366 79 I HN 0.435 nan 8.210 nan 0.000 0.466 80 Y N 3.907 124.387 120.300 0.300 0.000 2.341 80 Y HA 0.274 4.824 4.550 -0.000 0.000 0.338 80 Y C 0.158 176.294 175.900 0.394 0.000 0.965 80 Y CA -0.902 57.388 58.100 0.317 0.000 1.108 80 Y CB 1.212 39.908 38.460 0.393 0.000 1.180 80 Y HN 0.596 nan 8.280 nan 0.000 0.458 81 D N -1.696 118.934 120.400 0.384 0.000 2.539 81 D HA 0.086 4.726 4.640 0.000 0.000 0.232 81 D C -0.628 175.772 176.300 0.167 0.000 1.256 81 D CA -0.114 54.063 54.000 0.294 0.000 0.810 81 D CB 0.033 40.934 40.800 0.168 0.000 1.090 81 D HN 0.280 nan 8.370 nan 0.000 0.519 82 D N 0.396 120.757 120.400 -0.065 0.000 2.631 82 D HA 0.206 4.846 4.640 0.000 0.000 0.227 82 D C -0.404 175.575 176.300 -0.535 0.000 1.146 82 D CA -0.172 53.682 54.000 -0.242 0.000 1.009 82 D CB -0.015 40.638 40.800 -0.245 0.000 1.057 82 D HN 0.205 nan 8.370 nan 0.000 0.509 83 Y N -0.708 119.656 120.300 0.106 0.000 2.820 83 Y HA 0.171 4.721 4.550 0.000 0.000 0.261 83 Y C -0.081 175.910 175.900 0.152 0.000 1.123 83 Y CA -0.402 57.767 58.100 0.116 0.000 1.217 83 Y CB 0.329 38.865 38.460 0.126 0.000 1.432 83 Y HN 0.050 nan 8.280 nan 0.000 0.461 84 Y N 3.802 124.202 120.300 0.168 0.000 2.491 84 Y HA 0.385 4.935 4.550 0.000 0.000 0.334 84 Y C -2.096 173.836 175.900 0.054 0.000 0.969 84 Y CA -3.693 54.462 58.100 0.092 0.000 1.241 84 Y CB 1.182 39.688 38.460 0.077 0.000 1.105 84 Y HN -0.055 nan 8.280 nan 0.000 0.503 85 P HA -0.167 nan 4.420 nan 0.000 0.216 85 P C 0.894 178.092 177.300 -0.171 0.000 1.150 85 P CA 1.657 64.647 63.100 -0.184 0.000 0.843 85 P CB 0.511 32.093 31.700 -0.196 0.000 0.787 86 D N -1.189 119.018 120.400 -0.321 0.000 2.264 86 D HA -0.045 4.595 4.640 0.000 0.000 0.208 86 D C 1.502 177.839 176.300 0.061 0.000 0.966 86 D CA 0.879 54.811 54.000 -0.113 0.000 0.864 86 D CB -0.292 40.451 40.800 -0.095 0.000 0.933 86 D HN 0.244 nan 8.370 nan 0.000 0.499 87 L N 0.011 121.333 121.223 0.166 0.000 2.728 87 L HA 0.119 4.459 4.340 0.000 0.000 0.238 87 L C 0.807 177.743 176.870 0.110 0.000 1.143 87 L CA -0.275 54.676 54.840 0.184 0.000 0.937 87 L CB 0.377 42.607 42.059 0.285 0.000 1.225 87 L HN -0.232 nan 8.230 nan 0.000 0.507 88 K N 0.705 121.147 120.400 0.071 0.000 2.491 88 K HA 0.087 4.407 4.320 0.000 0.000 0.279 88 K C 1.259 177.886 176.600 0.044 0.000 1.026 88 K CA 1.062 57.378 56.287 0.049 0.000 1.070 88 K CB 0.291 32.801 32.500 0.016 0.000 0.887 88 K HN 0.259 nan 8.250 nan 0.000 0.481 89 G N 4.022 112.852 108.800 0.050 0.000 2.245 89 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 89 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 89 G C 0.739 175.681 174.900 0.070 0.000 0.985 89 G CA 0.501 45.633 45.100 0.053 0.000 0.625 89 G HN 0.748 nan 8.290 nan 0.000 0.536 90 R N -0.542 119.993 120.500 0.057 0.000 2.362 90 R HA 0.392 4.732 4.340 0.000 0.000 0.227 90 R C 0.086 176.371 176.300 -0.025 0.000 0.905 90 R CA 0.358 56.481 56.100 0.039 0.000 1.067 90 R CB 1.076 31.392 30.300 0.026 0.000 1.078 90 R HN 0.316 nan 8.270 nan 0.000 0.516 91 V N 2.926 122.824 119.914 -0.026 0.000 2.540 91 V HA 0.318 4.438 4.120 0.000 0.000 0.302 91 V C -0.330 175.693 176.094 -0.117 0.000 1.035 91 V CA -0.802 61.395 62.300 -0.172 0.000 0.873 91 V CB 1.617 33.351 31.823 -0.148 0.000 0.992 91 V HN 0.318 nan 8.190 nan 0.000 0.428 92 H N 2.308 121.260 119.070 -0.197 0.000 3.079 92 H HA 0.452 5.008 4.556 0.000 0.000 0.356 92 H C -1.689 173.534 175.328 -0.175 0.000 1.221 92 H CA -0.935 55.019 56.048 -0.157 0.000 1.185 92 H CB 1.055 30.799 29.762 -0.029 0.000 1.882 92 H HN 0.349 nan 8.280 nan 0.000 0.543 93 F N 2.242 122.277 119.950 0.140 0.000 2.543 93 F HA 0.019 4.546 4.527 -0.000 0.000 0.375 93 F C 2.145 178.055 175.800 0.184 0.000 1.075 93 F CA 0.819 58.884 58.000 0.108 0.000 1.225 93 F CB 1.272 40.341 39.000 0.116 0.000 1.099 93 F HN 0.745 nan 8.300 nan 0.000 0.561 94 T N -1.601 113.165 114.554 0.353 0.000 2.942 94 T HA -0.039 4.311 4.350 0.000 0.000 0.265 94 T C 1.121 175.955 174.700 0.224 0.000 1.062 94 T CA 0.465 62.752 62.100 0.311 0.000 1.139 94 T CB -0.153 68.927 68.868 0.353 0.000 0.883 94 T HN 0.413 nan 8.240 nan 0.000 0.468 95 S N 2.119 117.941 115.700 0.202 0.000 2.576 95 S HA 0.178 4.648 4.470 0.000 0.000 0.276 95 S C 1.449 176.092 174.600 0.073 0.000 1.339 95 S CA -0.606 57.658 58.200 0.106 0.000 1.039 95 S CB 0.395 63.628 63.200 0.056 0.000 0.902 95 S HN 0.587 nan 8.310 nan 0.000 0.516 96 N N 2.918 121.642 118.700 0.041 0.000 2.354 96 N HA -0.019 4.721 4.740 0.000 0.000 0.179 96 N C -0.325 175.189 175.510 0.007 0.000 1.021 96 N CA 0.487 53.554 53.050 0.028 0.000 0.887 96 N CB -0.303 38.196 38.487 0.019 0.000 0.974 96 N HN 0.536 nan 8.380 nan 0.000 0.437 97 D N -0.305 120.084 120.400 -0.017 0.000 2.404 97 D HA 0.287 4.927 4.640 0.000 0.000 0.267 97 D C 0.613 176.855 176.300 -0.095 0.000 1.194 97 D CA -0.462 53.513 54.000 -0.041 0.000 0.910 97 D CB 0.676 41.458 40.800 -0.030 0.000 1.090 97 D HN -0.200 nan 8.370 nan 0.000 0.511 98 L N 2.702 123.819 121.223 -0.176 0.000 2.042 98 L HA -0.161 4.179 4.340 0.000 0.000 0.210 98 L C 2.407 179.167 176.870 -0.182 0.000 1.076 98 L CA 1.518 56.185 54.840 -0.289 0.000 0.749 98 L CB -0.494 41.118 42.059 -0.746 0.000 0.893 98 L HN 0.451 nan 8.230 nan 0.000 0.432 99 K N -1.734 118.585 120.400 -0.135 0.000 2.280 99 K HA -0.052 4.268 4.320 0.000 0.000 0.202 99 K C 1.734 178.319 176.600 -0.025 0.000 1.047 99 K CA 1.425 57.715 56.287 0.005 0.000 0.942 99 K CB -0.463 32.079 32.500 0.070 0.000 0.739 99 K HN 0.094 nan 8.250 nan 0.000 0.457 100 S N 0.255 115.892 115.700 -0.105 0.000 2.603 100 S HA 0.123 4.593 4.470 0.000 0.000 0.220 100 S C 0.987 175.392 174.600 -0.325 0.000 0.967 100 S CA 0.532 58.642 58.200 -0.150 0.000 0.920 100 S CB 0.331 63.468 63.200 -0.106 0.000 0.773 100 S HN 0.741 nan 8.310 nan 0.000 0.529 101 G N 1.543 109.974 108.800 -0.614 0.000 2.147 101 G HA2 -0.121 3.839 3.960 0.000 0.000 0.128 101 G HA3 -0.121 3.839 3.960 0.000 0.000 0.128 101 G C -0.655 173.623 174.900 -1.037 0.000 1.026 101 G CA -0.293 43.977 45.100 -1.383 0.000 0.693 101 G HN 0.384 nan 8.290 nan 0.000 0.499 102 D N 0.291 120.413 120.400 -0.464 0.000 2.389 102 D HA 0.669 5.309 4.640 0.000 0.000 0.256 102 D C 0.772 177.151 176.300 0.132 0.000 1.239 102 D CA 0.267 54.217 54.000 -0.083 0.000 0.925 102 D CB 0.804 41.585 40.800 -0.032 0.000 1.145 102 D HN 0.424 nan 8.370 nan 0.000 0.542 103 A N 2.417 125.453 122.820 0.361 0.000 2.379 103 A HA 0.268 4.588 4.320 0.000 0.000 0.236 103 A C 0.736 178.716 177.584 0.661 0.000 1.272 103 A CA -0.296 51.998 52.037 0.429 0.000 0.886 103 A CB -0.067 19.170 19.000 0.394 0.000 0.962 103 A HN 0.392 nan 8.150 nan 0.000 0.504 104 S N 0.499 116.445 115.700 0.410 0.000 2.563 104 S HA 0.417 4.887 4.470 0.000 0.000 0.284 104 S C 0.210 174.865 174.600 0.092 0.000 1.331 104 S CA 0.292 58.615 58.200 0.204 0.000 1.047 104 S CB 0.331 63.509 63.200 -0.037 0.000 0.859 104 S HN 0.628 nan 8.310 nan 0.000 0.514 105 I N -0.629 119.719 120.570 -0.369 0.000 2.892 105 I HA 0.639 4.809 4.170 0.000 0.000 0.306 105 I C -0.901 174.897 176.117 -0.532 0.000 1.078 105 I CA -1.124 59.845 61.300 -0.551 0.000 1.032 105 I CB 1.862 39.237 38.000 -1.041 0.000 1.229 105 I HN 0.241 nan 8.210 nan 0.000 0.435 106 N N 2.720 121.112 118.700 -0.515 0.000 2.400 106 N HA 0.483 5.223 4.740 0.000 0.000 0.288 106 N C -1.101 174.092 175.510 -0.528 0.000 1.024 106 N CA -0.405 52.370 53.050 -0.459 0.000 0.894 106 N CB 2.583 40.793 38.487 -0.462 0.000 1.173 106 N HN 0.457 nan 8.380 nan 0.000 0.487 107 V N 2.177 121.859 119.914 -0.387 0.000 2.311 107 V HA 0.261 4.381 4.120 0.000 0.000 0.275 107 V C 0.721 176.714 176.094 -0.168 0.000 1.022 107 V CA -0.750 61.378 62.300 -0.286 0.000 0.830 107 V CB 0.661 32.303 31.823 -0.302 0.000 1.012 107 V HN 0.736 nan 8.190 nan 0.000 0.452 108 T N 1.279 115.765 114.554 -0.113 0.000 2.874 108 T HA 0.347 4.697 4.350 0.000 0.000 0.281 108 T C 0.593 175.284 174.700 -0.015 0.000 0.994 108 T CA -0.382 61.696 62.100 -0.037 0.000 1.015 108 T CB 0.647 69.531 68.868 0.027 0.000 1.028 108 T HN 0.736 nan 8.240 nan 0.000 0.523 109 N N 0.515 119.214 118.700 -0.001 0.000 2.669 109 N HA -0.162 4.578 4.740 0.000 0.000 0.266 109 N C -0.644 174.868 175.510 0.005 0.000 1.024 109 N CA 0.193 53.246 53.050 0.005 0.000 0.766 109 N CB -1.758 36.738 38.487 0.014 0.000 0.898 109 N HN 0.744 nan 8.380 nan 0.000 0.548 110 L N 0.954 122.175 121.223 -0.004 0.000 2.559 110 L HA -0.035 4.305 4.340 0.000 0.000 0.274 110 L C 1.149 178.030 176.870 0.018 0.000 1.205 110 L CA 0.416 55.257 54.840 0.002 0.000 0.907 110 L CB 0.311 42.363 42.059 -0.011 0.000 1.153 110 L HN 0.353 nan 8.230 nan 0.000 0.490 111 Q N 3.305 123.125 119.800 0.033 0.000 2.204 111 Q HA 0.292 4.632 4.340 0.000 0.000 0.254 111 Q C 0.893 176.921 176.000 0.046 0.000 0.981 111 Q CA -0.702 55.124 55.803 0.038 0.000 0.897 111 Q CB 1.694 30.459 28.738 0.045 0.000 1.273 111 Q HN 0.610 nan 8.270 nan 0.000 0.464 112 L N 0.624 121.871 121.223 0.041 0.000 2.291 112 L HA -0.151 4.189 4.340 0.000 0.000 0.214 112 L C 2.036 178.939 176.870 0.056 0.000 1.120 112 L CA 1.196 56.062 54.840 0.044 0.000 0.799 112 L CB -0.268 41.811 42.059 0.033 0.000 0.925 112 L HN 0.630 nan 8.230 nan 0.000 0.446 113 S N -1.908 113.829 115.700 0.061 0.000 2.515 113 S HA -0.103 4.367 4.470 0.000 0.000 0.231 113 S C 1.216 175.882 174.600 0.109 0.000 0.987 113 S CA 0.603 58.849 58.200 0.076 0.000 0.936 113 S CB -0.241 63.001 63.200 0.071 0.000 0.766 113 S HN 0.352 nan 8.310 nan 0.000 0.528 114 D N 1.433 121.904 120.400 0.119 0.000 2.355 114 D HA 0.219 4.859 4.640 0.000 0.000 0.218 114 D C 0.416 176.839 176.300 0.205 0.000 1.004 114 D CA 0.049 54.156 54.000 0.178 0.000 0.880 114 D CB -0.222 40.675 40.800 0.161 0.000 0.911 114 D HN 0.487 nan 8.370 nan 0.000 0.528 115 I N 1.098 121.749 120.570 0.135 0.000 2.662 115 I HA 0.242 4.412 4.170 0.000 0.000 0.285 115 I C 1.232 177.417 176.117 0.113 0.000 1.161 115 I CA 0.461 61.840 61.300 0.131 0.000 1.415 115 I CB 0.350 38.402 38.000 0.087 0.000 1.385 115 I HN -0.032 nan 8.210 nan 0.000 0.552 116 G N 4.138 113.031 108.800 0.154 0.000 2.321 116 G HA2 0.237 4.197 3.960 0.000 0.000 0.296 116 G HA3 0.237 4.197 3.960 0.000 0.000 0.296 116 G C -1.242 173.717 174.900 0.099 0.000 1.287 116 G CA -0.688 44.442 45.100 0.051 0.000 0.846 116 G HN 0.357 nan 8.290 nan 0.000 0.508 117 T N 0.871 115.403 114.554 -0.036 0.000 2.767 117 T HA 0.582 4.932 4.350 0.000 0.000 0.284 117 T C -1.119 173.493 174.700 -0.146 0.000 0.973 117 T CA 0.166 62.227 62.100 -0.064 0.000 0.996 117 T CB 0.757 69.550 68.868 -0.125 0.000 0.927 117 T HN 0.332 nan 8.240 nan 0.000 0.456 118 Y N 1.923 122.189 120.300 -0.056 0.000 2.341 118 Y HA 0.450 5.000 4.550 -0.000 0.000 0.337 118 Y C 0.603 176.543 175.900 0.068 0.000 1.014 118 Y CA -0.880 57.265 58.100 0.076 0.000 1.111 118 Y CB 1.544 40.115 38.460 0.186 0.000 1.194 118 Y HN 0.490 nan 8.280 nan 0.000 0.462 119 Q N 2.990 122.860 119.800 0.117 0.000 2.333 119 Q HA 0.423 4.763 4.340 0.000 0.000 0.268 119 Q C -1.492 174.227 176.000 -0.467 0.000 1.007 119 Q CA -0.669 55.050 55.803 -0.141 0.000 0.810 119 Q CB 1.465 30.117 28.738 -0.143 0.000 1.264 119 Q HN 0.860 nan 8.270 nan 0.000 0.452 120 c N 5.131 123.186 118.600 -0.908 0.000 2.347 120 c HA 0.495 5.065 4.570 0.000 0.000 0.353 120 c C -0.720 172.999 174.090 -0.618 0.000 1.273 120 c CA -0.282 55.271 56.329 -1.294 0.000 1.861 120 c CB -0.422 41.202 42.510 -1.476 0.000 2.420 120 c HN 0.752 nan 8.230 nan 0.000 0.542 121 K N 5.154 125.265 120.400 -0.482 0.000 2.358 121 K HA 0.620 4.940 4.320 0.000 0.000 0.260 121 K C -1.248 175.175 176.600 -0.296 0.000 0.956 121 K CA -0.491 55.613 56.287 -0.305 0.000 0.834 121 K CB 1.983 34.355 32.500 -0.213 0.000 1.102 121 K HN 0.508 nan 8.250 nan 0.000 0.431 122 V N 3.574 123.305 119.914 -0.305 0.000 2.448 122 V HA 0.362 4.482 4.120 0.000 0.000 0.295 122 V C -0.540 175.391 176.094 -0.271 0.000 1.025 122 V CA -0.866 61.202 62.300 -0.386 0.000 0.859 122 V CB 1.433 32.864 31.823 -0.653 0.000 0.988 122 V HN 0.666 nan 8.190 nan 0.000 0.431 123 K N 3.692 123.962 120.400 -0.217 0.000 2.397 123 K HA 0.639 4.959 4.320 0.000 0.000 0.253 123 K C -0.793 175.741 176.600 -0.110 0.000 0.932 123 K CA -0.788 55.418 56.287 -0.136 0.000 0.795 123 K CB 2.513 34.959 32.500 -0.089 0.000 1.159 123 K HN 0.540 nan 8.250 nan 0.000 0.424 124 K N 2.331 122.686 120.400 -0.075 0.000 2.723 124 K HA 0.310 4.630 4.320 0.000 0.000 0.229 124 K C -1.019 175.572 176.600 -0.015 0.000 1.022 124 K CA -0.401 55.870 56.287 -0.027 0.000 1.045 124 K CB 1.263 33.764 32.500 0.001 0.000 1.227 124 K HN 0.824 nan 8.250 nan 0.000 0.516 125 A N 4.162 126.973 122.820 -0.016 0.000 2.598 125 A HA 0.076 4.396 4.320 0.000 0.000 0.239 125 A C -1.562 176.019 177.584 -0.005 0.000 1.032 125 A CA -0.535 51.494 52.037 -0.014 0.000 0.760 125 A CB -0.080 18.913 19.000 -0.012 0.000 0.946 125 A HN 0.617 nan 8.150 nan 0.000 0.512 126 P HA 0.046 nan 4.420 nan 0.000 0.249 126 P C 0.839 178.128 177.300 -0.017 0.000 1.229 126 P CA 0.754 63.847 63.100 -0.012 0.000 0.788 126 P CB -0.212 31.483 31.700 -0.008 0.000 1.072 127 G N 0.550 109.341 108.800 -0.015 0.000 2.353 127 G HA2 0.343 4.303 3.960 0.000 0.000 0.239 127 G HA3 0.343 4.303 3.960 0.000 0.000 0.239 127 G C -0.461 174.412 174.900 -0.045 0.000 1.295 127 G CA 0.178 45.265 45.100 -0.021 0.000 0.884 127 G HN 0.064 nan 8.290 nan 0.000 0.537 128 V N 0.741 120.625 119.914 -0.051 0.000 2.932 128 V HA 0.881 5.001 4.120 0.000 0.000 0.307 128 V C 0.035 176.084 176.094 -0.074 0.000 1.147 128 V CA -0.477 61.777 62.300 -0.075 0.000 0.951 128 V CB 1.359 33.142 31.823 -0.066 0.000 1.031 128 V HN 1.467 nan 8.190 nan 0.000 0.426 129 A N 3.327 126.085 122.820 -0.104 0.000 2.604 129 A HA 0.963 5.283 4.320 0.000 0.000 0.295 129 A C -1.151 176.353 177.584 -0.132 0.000 1.067 129 A CA -0.480 51.501 52.037 -0.093 0.000 0.683 129 A CB 2.112 21.072 19.000 -0.066 0.000 1.281 129 A HN 1.408 nan 8.150 nan 0.000 0.407 130 N N 0.273 118.902 118.700 -0.119 0.000 2.416 130 N HA 0.690 5.430 4.740 0.000 0.000 0.276 130 N C -1.107 174.321 175.510 -0.137 0.000 1.261 130 N CA -0.821 52.134 53.050 -0.158 0.000 0.790 130 N CB 2.015 40.414 38.487 -0.147 0.000 1.554 130 N HN 0.698 nan 8.380 nan 0.000 0.481 131 K N 0.809 121.097 120.400 -0.186 0.000 2.468 131 K HA 0.417 4.737 4.320 0.000 0.000 0.252 131 K C -1.450 175.062 176.600 -0.147 0.000 0.932 131 K CA -0.768 55.438 56.287 -0.136 0.000 0.794 131 K CB 1.462 33.889 32.500 -0.123 0.000 1.241 131 K HN 0.563 nan 8.250 nan 0.000 0.428 132 K N 4.204 124.548 120.400 -0.093 0.000 2.182 132 K HA 0.487 4.807 4.320 0.000 0.000 0.262 132 K C -0.734 175.801 176.600 -0.109 0.000 0.957 132 K CA -0.675 55.537 56.287 -0.126 0.000 0.842 132 K CB 1.392 33.792 32.500 -0.167 0.000 1.099 132 K HN 0.501 nan 8.250 nan 0.000 0.438 133 I N 3.222 123.738 120.570 -0.090 0.000 2.447 133 I HA 0.199 4.369 4.170 0.000 0.000 0.287 133 I C -0.851 175.212 176.117 -0.090 0.000 1.023 133 I CA -0.910 60.377 61.300 -0.022 0.000 1.083 133 I CB 1.547 39.607 38.000 0.100 0.000 1.245 133 I HN 0.574 nan 8.210 nan 0.000 0.434 134 H N 5.832 124.968 119.070 0.111 0.000 2.690 134 H HA 0.360 4.916 4.556 0.000 0.000 0.289 134 H C -0.591 174.794 175.328 0.095 0.000 1.089 134 H CA -0.508 55.606 56.048 0.110 0.000 1.299 134 H CB 1.029 30.831 29.762 0.067 0.000 1.405 134 H HN 0.326 nan 8.280 nan 0.000 0.463 135 L N 5.046 126.398 121.223 0.214 0.000 2.257 135 L HA 0.368 4.708 4.340 0.000 0.000 0.290 135 L C -0.950 175.995 176.870 0.125 0.000 1.044 135 L CA -0.440 54.470 54.840 0.116 0.000 0.810 135 L CB 0.681 42.755 42.059 0.024 0.000 1.193 135 L HN 0.395 nan 8.230 nan 0.000 0.425 136 V N 5.729 125.691 119.914 0.080 0.000 2.547 136 V HA 0.573 4.693 4.120 0.000 0.000 0.299 136 V C -0.447 175.673 176.094 0.042 0.000 1.040 136 V CA -0.676 61.664 62.300 0.065 0.000 0.913 136 V CB 1.975 33.830 31.823 0.053 0.000 0.992 136 V HN 0.488 nan 8.190 nan 0.000 0.449 137 V N 5.960 125.899 119.914 0.042 0.000 2.483 137 V HA 0.488 4.608 4.120 0.000 0.000 0.297 137 V C -0.278 175.832 176.094 0.026 0.000 1.027 137 V CA -0.450 61.868 62.300 0.030 0.000 0.855 137 V CB 1.595 33.438 31.823 0.034 0.000 0.995 137 V HN 0.631 nan 8.190 nan 0.000 0.424 138 L N 4.650 125.884 121.223 0.020 0.000 2.360 138 L HA 0.697 5.037 4.340 0.000 0.000 0.271 138 L C 0.020 176.899 176.870 0.015 0.000 1.057 138 L CA -0.741 54.109 54.840 0.017 0.000 0.803 138 L CB 1.671 43.739 42.059 0.014 0.000 1.207 138 L HN 0.321 nan 8.230 nan 0.000 0.445 139 V N 0.000 119.922 119.914 0.014 0.000 2.409 139 V HA 0.000 4.120 4.120 0.000 0.000 0.244 139 V CA 0.000 62.307 62.300 0.012 0.000 1.235 139 V CB 0.000 31.830 31.823 0.012 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556