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 1hlc_1_B DATA FIRST_RESID 4 DATA SEQUENCE ELEVKNMDMK PGSTLKITGS IADGTDGFVI NLGQGTDKLN LHFNPRFSES DATA SEQUENCE TIVCNSLDGS NWGQEQREDH LCFSPGSEVK FTVTFESDKF KVKLPDGHEL DATA SEQUENCE TFPNRLGHSH LSYLSVRGGF NMSSFKLKE 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.631 176.600 0.052 0.000 1.382 4 E CA 0.000 56.441 56.400 0.069 0.000 0.976 4 E CB 0.000 29.735 29.700 0.058 0.000 0.812 5 L N 3.620 124.869 121.223 0.042 0.000 2.540 5 L HA 0.078 4.418 4.340 0.000 0.000 0.276 5 L C 0.019 176.876 176.870 -0.022 0.000 1.212 5 L CA 0.931 55.779 54.840 0.013 0.000 0.893 5 L CB 0.238 42.310 42.059 0.022 0.000 1.138 5 L HN 0.046 nan 8.230 nan 0.000 0.491 6 E N 3.720 123.885 120.200 -0.057 0.000 2.321 6 E HA 0.414 4.764 4.350 0.000 0.000 0.281 6 E C -1.635 174.872 176.600 -0.156 0.000 0.910 6 E CA -1.010 55.299 56.400 -0.152 0.000 0.770 6 E CB 1.455 31.109 29.700 -0.077 0.000 1.225 6 E HN 0.282 nan 8.360 nan 0.000 0.417 7 V N 3.487 123.260 119.914 -0.235 0.000 2.304 7 V HA 0.233 4.353 4.120 0.000 0.000 0.262 7 V C 0.110 176.138 176.094 -0.109 0.000 1.061 7 V CA -0.634 61.555 62.300 -0.186 0.000 0.872 7 V CB 0.318 32.005 31.823 -0.227 0.000 1.077 7 V HN 0.538 nan 8.190 nan 0.000 0.480 8 K N 3.626 124.017 120.400 -0.015 0.000 2.174 8 K HA 0.359 4.679 4.320 0.000 0.000 0.275 8 K C 0.441 177.084 176.600 0.072 0.000 1.015 8 K CA -0.349 55.995 56.287 0.095 0.000 0.933 8 K CB 0.718 33.286 32.500 0.113 0.000 1.025 8 K HN 0.615 nan 8.250 nan 0.000 0.463 9 N N 0.686 119.454 118.700 0.112 0.000 2.882 9 N HA -0.136 4.604 4.740 0.000 0.000 0.249 9 N C -0.315 175.267 175.510 0.120 0.000 1.079 9 N CA 0.818 53.931 53.050 0.104 0.000 0.800 9 N CB -1.265 37.264 38.487 0.070 0.000 1.124 9 N HN 0.653 nan 8.380 nan 0.000 0.557 10 M N -1.099 118.580 119.600 0.131 0.000 2.202 10 M HA 0.366 4.846 4.480 0.000 0.000 0.316 10 M C 0.335 176.737 176.300 0.170 0.000 1.138 10 M CA 0.164 55.555 55.300 0.152 0.000 1.151 10 M CB 0.661 33.378 32.600 0.194 0.000 1.422 10 M HN -0.047 nan 8.290 nan 0.000 0.471 11 D N 2.252 122.745 120.400 0.156 0.000 2.460 11 D HA 0.392 5.032 4.640 0.000 0.000 0.268 11 D C -1.610 174.716 176.300 0.043 0.000 1.153 11 D CA -0.146 53.972 54.000 0.196 0.000 0.929 11 D CB 0.535 41.469 40.800 0.224 0.000 1.015 11 D HN 0.693 nan 8.370 nan 0.000 0.502 12 M N 3.033 122.521 119.600 -0.185 0.000 2.101 12 M HA 0.383 4.863 4.480 0.000 0.000 0.340 12 M C -0.901 175.334 176.300 -0.108 0.000 1.057 12 M CA -0.404 54.838 55.300 -0.097 0.000 0.984 12 M CB 0.654 33.206 32.600 -0.081 0.000 1.560 12 M HN -0.013 nan 8.290 nan 0.000 0.435 13 K N 4.532 124.988 120.400 0.093 0.000 2.258 13 K HA 0.685 5.005 4.320 0.000 0.000 0.236 13 K C -2.670 173.993 176.600 0.104 0.000 1.008 13 K CA -1.824 54.567 56.287 0.174 0.000 0.869 13 K CB 1.058 33.639 32.500 0.135 0.000 1.171 13 K HN 0.334 nan 8.250 nan 0.000 0.447 14 P HA -0.072 nan 4.420 nan 0.000 0.269 14 P C 0.527 177.662 177.300 -0.275 0.000 1.217 14 P CA 1.000 63.703 63.100 -0.662 0.000 0.783 14 P CB 0.456 31.765 31.700 -0.651 0.000 0.898 15 G N 0.481 109.128 108.800 -0.255 0.000 2.498 15 G HA2 -0.277 3.683 3.960 0.000 0.000 0.229 15 G HA3 -0.277 3.683 3.960 0.000 0.000 0.229 15 G C 0.576 175.440 174.900 -0.060 0.000 1.156 15 G CA 0.445 45.469 45.100 -0.127 0.000 0.680 15 G HN 0.832 nan 8.290 nan 0.000 0.512 16 S N 0.036 115.721 115.700 -0.025 0.000 2.606 16 S HA 0.597 5.067 4.470 0.000 0.000 0.257 16 S C -0.046 174.559 174.600 0.009 0.000 1.327 16 S CA 1.025 59.225 58.200 -0.001 0.000 0.984 16 S CB 1.616 64.825 63.200 0.015 0.000 0.941 16 S HN 1.051 nan 8.310 nan 0.000 0.576 17 T N 1.469 116.013 114.554 -0.016 0.000 2.928 17 T HA 0.470 4.820 4.350 0.000 0.000 0.296 17 T C -0.890 173.763 174.700 -0.079 0.000 1.000 17 T CA -0.553 61.532 62.100 -0.025 0.000 0.989 17 T CB 1.186 70.037 68.868 -0.027 0.000 1.005 17 T HN 0.611 nan 8.240 nan 0.000 0.442 18 L N 2.703 123.874 121.223 -0.086 0.000 2.357 18 L HA 0.698 5.038 4.340 0.000 0.000 0.273 18 L C -0.156 176.633 176.870 -0.136 0.000 1.080 18 L CA -0.105 54.624 54.840 -0.185 0.000 0.803 18 L CB 0.692 42.653 42.059 -0.162 0.000 1.174 18 L HN 0.365 nan 8.230 nan 0.000 0.443 19 K N 6.122 126.417 120.400 -0.176 0.000 2.626 19 K HA 0.383 4.703 4.320 0.000 0.000 0.223 19 K C -1.175 175.407 176.600 -0.031 0.000 0.992 19 K CA -0.332 55.907 56.287 -0.079 0.000 1.024 19 K CB 0.476 32.933 32.500 -0.071 0.000 1.225 19 K HN 0.636 nan 8.250 nan 0.000 0.498 20 I N 1.747 122.348 120.570 0.051 0.000 2.612 20 I HA 0.283 4.453 4.170 0.000 0.000 0.295 20 I C 0.314 176.548 176.117 0.197 0.000 1.011 20 I CA -0.077 61.325 61.300 0.171 0.000 1.326 20 I CB 1.577 39.715 38.000 0.229 0.000 1.427 20 I HN 0.384 nan 8.210 nan 0.000 0.537 21 T N 2.608 117.308 114.554 0.243 0.000 2.932 21 T HA 0.709 5.059 4.350 0.000 0.000 0.318 21 T C -0.368 174.405 174.700 0.123 0.000 1.265 21 T CA -0.695 61.500 62.100 0.157 0.000 1.036 21 T CB 2.074 70.963 68.868 0.035 0.000 1.209 21 T HN 1.005 nan 8.240 nan 0.000 0.484 22 G N 0.737 109.496 108.800 -0.070 0.000 2.428 22 G HA2 0.567 4.527 3.960 0.000 0.000 0.304 22 G HA3 0.567 4.527 3.960 0.000 0.000 0.304 22 G C -1.741 172.800 174.900 -0.599 0.000 1.303 22 G CA -0.764 43.954 45.100 -0.637 0.000 0.825 22 G HN 0.755 nan 8.290 nan 0.000 0.484 23 S N -0.215 115.041 115.700 -0.741 0.000 2.473 23 S HA 0.600 5.070 4.470 0.000 0.000 0.307 23 S C -0.210 174.177 174.600 -0.355 0.000 1.094 23 S CA -0.469 57.497 58.200 -0.389 0.000 1.070 23 S CB 1.484 64.530 63.200 -0.257 0.000 1.019 23 S HN 0.566 nan 8.310 nan 0.000 0.480 24 I N 2.748 123.264 120.570 -0.091 0.000 2.337 24 I HA 0.281 4.451 4.170 0.000 0.000 0.291 24 I C 0.839 176.986 176.117 0.049 0.000 1.046 24 I CA -0.477 60.874 61.300 0.084 0.000 1.324 24 I CB 0.501 38.674 38.000 0.289 0.000 1.409 24 I HN 0.748 nan 8.210 nan 0.000 0.494 25 A N 5.142 128.000 122.820 0.064 0.000 2.546 25 A HA 0.015 4.335 4.320 0.000 0.000 0.243 25 A C -0.090 177.521 177.584 0.044 0.000 1.063 25 A CA -0.183 51.881 52.037 0.045 0.000 0.757 25 A CB -0.335 18.705 19.000 0.067 0.000 0.991 25 A HN 0.759 nan 8.150 nan 0.000 0.503 26 D N 1.523 121.928 120.400 0.008 0.000 2.487 26 D HA 0.380 5.020 4.640 0.000 0.000 0.243 26 D C 1.315 177.620 176.300 0.007 0.000 1.154 26 D CA 1.816 55.810 54.000 -0.009 0.000 0.876 26 D CB 0.351 41.143 40.800 -0.013 0.000 1.161 26 D HN 1.028 nan 8.370 nan 0.000 0.478 27 G N 1.836 110.631 108.800 -0.008 0.000 2.176 27 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 27 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 27 G C 0.644 175.585 174.900 0.069 0.000 0.979 27 G CA 0.396 45.507 45.100 0.018 0.000 0.641 27 G HN 0.746 nan 8.290 nan 0.000 0.530 28 T N -1.065 113.559 114.554 0.117 0.000 2.766 28 T HA 0.483 4.833 4.350 0.000 0.000 0.295 28 T C 0.927 175.815 174.700 0.313 0.000 1.024 28 T CA 0.713 62.942 62.100 0.215 0.000 1.018 28 T CB 1.151 70.200 68.868 0.303 0.000 1.002 28 T HN 0.238 nan 8.240 nan 0.000 0.532 29 D N -1.379 119.203 120.400 0.303 0.000 2.379 29 D HA 0.460 5.100 4.640 0.000 0.000 0.208 29 D C 0.927 177.385 176.300 0.265 0.000 1.065 29 D CA 0.017 54.198 54.000 0.301 0.000 0.848 29 D CB 0.161 41.043 40.800 0.136 0.000 0.949 29 D HN 1.019 nan 8.370 nan 0.000 0.509 30 G N -0.380 108.592 108.800 0.287 0.000 2.337 30 G HA2 0.417 4.377 3.960 0.000 0.000 0.298 30 G HA3 0.417 4.377 3.960 0.000 0.000 0.298 30 G C -1.786 173.229 174.900 0.191 0.000 1.335 30 G CA -0.845 44.226 45.100 -0.048 0.000 0.875 30 G HN 0.272 nan 8.290 nan 0.000 0.579 31 F N -1.789 118.125 119.950 -0.060 0.000 2.662 31 F HA 0.887 5.414 4.527 0.000 0.000 0.312 31 F C -0.977 174.747 175.800 -0.126 0.000 1.113 31 F CA -1.497 56.504 58.000 0.001 0.000 0.951 31 F CB 1.520 40.600 39.000 0.135 0.000 1.344 31 F HN 0.555 nan 8.300 nan 0.000 0.462 32 V N 2.228 122.180 119.914 0.063 0.000 2.823 32 V HA 0.578 4.698 4.120 0.000 0.000 0.312 32 V C -0.617 175.492 176.094 0.025 0.000 1.072 32 V CA -0.806 61.431 62.300 -0.105 0.000 0.937 32 V CB 2.083 33.898 31.823 -0.014 0.000 1.013 32 V HN 0.766 nan 8.190 nan 0.000 0.430 33 I N 3.683 124.214 120.570 -0.065 0.000 2.476 33 I HA 0.408 4.578 4.170 0.000 0.000 0.281 33 I C -0.826 175.268 176.117 -0.039 0.000 1.040 33 I CA -0.386 60.890 61.300 -0.040 0.000 1.094 33 I CB 1.615 39.538 38.000 -0.128 0.000 1.219 33 I HN 0.577 nan 8.210 nan 0.000 0.450 34 N N 7.746 126.459 118.700 0.021 0.000 2.421 34 N HA 0.619 5.359 4.740 0.000 0.000 0.285 34 N C -0.983 174.546 175.510 0.031 0.000 1.027 34 N CA -0.369 52.727 53.050 0.077 0.000 0.918 34 N CB 2.647 41.255 38.487 0.202 0.000 1.152 34 N HN 0.429 nan 8.380 nan 0.000 0.485 35 L N 1.249 122.482 121.223 0.016 0.000 2.381 35 L HA 0.752 5.092 4.340 0.000 0.000 0.274 35 L C 0.634 177.540 176.870 0.060 0.000 0.988 35 L CA -0.404 54.445 54.840 0.015 0.000 0.824 35 L CB 1.898 43.932 42.059 -0.042 0.000 1.263 35 L HN 0.692 nan 8.230 nan 0.000 0.410 36 G N 1.279 110.164 108.800 0.141 0.000 2.435 36 G HA2 0.151 4.111 3.960 0.000 0.000 0.296 36 G HA3 0.151 4.111 3.960 0.000 0.000 0.296 36 G C -0.570 174.410 174.900 0.133 0.000 1.240 36 G CA -0.244 44.939 45.100 0.137 0.000 0.872 36 G HN 0.271 nan 8.290 nan 0.000 0.480 37 Q N -0.307 119.528 119.800 0.057 0.000 2.376 37 Q HA 0.351 4.691 4.340 0.000 0.000 0.206 37 Q C 1.073 177.027 176.000 -0.077 0.000 0.921 37 Q CA 1.152 56.944 55.803 -0.019 0.000 0.911 37 Q CB 1.003 29.663 28.738 -0.131 0.000 1.032 37 Q HN 1.234 nan 8.270 nan 0.000 0.510 38 G N -0.784 107.886 108.800 -0.216 0.000 2.341 38 G HA2 0.164 4.124 3.960 0.000 0.000 0.299 38 G HA3 0.164 4.124 3.960 0.000 0.000 0.299 38 G C 0.192 174.648 174.900 -0.740 0.000 1.274 38 G CA 0.018 44.714 45.100 -0.673 0.000 0.853 38 G HN -0.096 nan 8.290 nan 0.000 0.493 39 T N -0.229 113.874 114.554 -0.752 0.000 2.833 39 T HA -0.020 4.330 4.350 0.000 0.000 0.269 39 T C 1.433 176.003 174.700 -0.217 0.000 1.054 39 T CA 1.968 63.849 62.100 -0.364 0.000 1.135 39 T CB -0.088 68.649 68.868 -0.218 0.000 0.869 39 T HN 0.357 nan 8.240 nan 0.000 0.466 40 D N 0.929 121.200 120.400 -0.214 0.000 2.120 40 D HA 0.014 4.654 4.640 0.000 0.000 0.202 40 D C 0.611 176.812 176.300 -0.165 0.000 0.972 40 D CA 0.949 54.848 54.000 -0.169 0.000 0.837 40 D CB 0.159 40.880 40.800 -0.132 0.000 0.989 40 D HN 0.232 nan 8.370 nan 0.000 0.469 41 K N 1.294 121.615 120.400 -0.131 0.000 2.281 41 K HA 0.397 4.717 4.320 0.000 0.000 0.272 41 K C -0.295 176.289 176.600 -0.027 0.000 1.048 41 K CA -0.251 56.001 56.287 -0.058 0.000 0.898 41 K CB 1.587 34.103 32.500 0.028 0.000 1.128 41 K HN 0.066 nan 8.250 nan 0.000 0.460 42 L N 3.278 124.475 121.223 -0.043 0.000 2.298 42 L HA 0.320 4.660 4.340 0.000 0.000 0.284 42 L C 0.774 177.663 176.870 0.031 0.000 1.013 42 L CA -0.559 54.286 54.840 0.007 0.000 0.824 42 L CB 1.308 43.354 42.059 -0.023 0.000 1.221 42 L HN 0.483 nan 8.230 nan 0.000 0.418 43 N N 2.199 120.932 118.700 0.054 0.000 2.333 43 N HA 0.085 4.825 4.740 0.000 0.000 0.178 43 N C -0.422 174.986 175.510 -0.170 0.000 1.018 43 N CA 0.581 53.667 53.050 0.059 0.000 0.882 43 N CB 0.385 39.022 38.487 0.250 0.000 0.984 43 N HN 0.363 nan 8.380 nan 0.000 0.434 44 L N 0.150 121.181 121.223 -0.320 0.000 2.482 44 L HA 0.328 4.668 4.340 0.000 0.000 0.269 44 L C -1.637 175.126 176.870 -0.178 0.000 0.967 44 L CA -0.871 53.701 54.840 -0.446 0.000 0.851 44 L CB 1.298 42.819 42.059 -0.897 0.000 1.242 44 L HN 0.069 nan 8.230 nan 0.000 0.404 45 H N 4.807 123.745 119.070 -0.219 0.000 2.661 45 H HA 0.383 4.939 4.556 -0.000 0.000 0.290 45 H C -1.726 173.496 175.328 -0.176 0.000 1.082 45 H CA -0.447 55.551 56.048 -0.083 0.000 1.234 45 H CB 0.590 30.426 29.762 0.124 0.000 1.387 45 H HN 0.540 nan 8.280 nan 0.000 0.476 46 F N 5.380 124.971 119.950 -0.598 0.000 2.390 46 F HA 0.289 4.816 4.527 0.000 0.000 0.361 46 F C -0.447 174.897 175.800 -0.760 0.000 1.124 46 F CA -0.288 57.342 58.000 -0.617 0.000 1.149 46 F CB 0.308 39.009 39.000 -0.498 0.000 1.160 46 F HN 0.699 nan 8.300 nan 0.000 0.501 47 N N 7.697 125.732 118.700 -1.109 0.000 2.609 47 N HA 0.357 5.097 4.740 0.000 0.000 0.268 47 N C -3.039 171.903 175.510 -0.947 0.000 1.106 47 N CA -1.841 50.634 53.050 -0.959 0.000 0.823 47 N CB 1.645 39.690 38.487 -0.737 0.000 1.263 47 N HN 0.188 nan 8.380 nan 0.000 0.533 48 P HA 0.221 nan 4.420 nan 0.000 0.280 48 P C -1.081 175.677 177.300 -0.903 0.000 1.300 48 P CA -0.133 62.389 63.100 -0.964 0.000 0.785 48 P CB 0.514 31.650 31.700 -0.939 0.000 0.874 49 R N 3.155 123.258 120.500 -0.661 0.000 2.215 49 R HA 0.342 4.682 4.340 0.000 0.000 0.337 49 R C 0.357 176.421 176.300 -0.393 0.000 1.010 49 R CA -0.195 55.614 56.100 -0.485 0.000 0.871 49 R CB -0.115 30.007 30.300 -0.297 0.000 1.134 49 R HN 0.411 nan 8.270 nan 0.000 0.477 50 F N -0.228 119.681 119.950 -0.068 0.000 2.456 50 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 50 F C 2.170 177.946 175.800 -0.041 0.000 1.104 50 F CA 0.618 58.592 58.000 -0.043 0.000 1.435 50 F CB -0.099 38.912 39.000 0.020 0.000 1.078 50 F HN 0.459 nan 8.300 nan 0.000 0.546 51 S N -0.639 115.117 115.700 0.093 0.000 2.453 51 S HA -0.068 4.402 4.470 0.000 0.000 0.231 51 S C 1.358 175.956 174.600 -0.004 0.000 1.005 51 S CA 0.987 59.214 58.200 0.045 0.000 0.949 51 S CB -0.278 62.934 63.200 0.020 0.000 0.774 51 S HN 0.513 nan 8.310 nan 0.000 0.510 52 E N 1.172 121.345 120.200 -0.045 0.000 2.601 52 E HA 0.135 4.485 4.350 0.000 0.000 0.219 52 E C -0.179 176.376 176.600 -0.075 0.000 0.964 52 E CA 0.427 56.787 56.400 -0.066 0.000 1.050 52 E CB 0.784 30.425 29.700 -0.099 0.000 1.068 52 E HN 0.634 nan 8.360 nan 0.000 0.496 53 S N 0.733 116.392 115.700 -0.068 0.000 3.524 53 S HA -0.197 4.273 4.470 0.000 0.000 0.377 53 S C -0.035 174.488 174.600 -0.128 0.000 0.949 53 S CA 0.905 59.060 58.200 -0.075 0.000 1.264 53 S CB -2.551 60.626 63.200 -0.038 0.000 0.918 53 S HN 0.317 nan 8.310 nan 0.000 0.517 54 T N -1.305 113.132 114.554 -0.195 0.000 2.731 54 T HA 0.767 5.117 4.350 0.000 0.000 0.300 54 T C -0.633 173.876 174.700 -0.317 0.000 1.283 54 T CA -0.997 60.980 62.100 -0.206 0.000 1.005 54 T CB 1.109 69.873 68.868 -0.174 0.000 1.420 54 T HN 0.479 nan 8.240 nan 0.000 0.503 55 I N 1.124 121.505 120.570 -0.316 0.000 2.439 55 I HA 0.510 4.680 4.170 0.000 0.000 0.285 55 I C -0.883 174.987 176.117 -0.411 0.000 1.021 55 I CA -1.070 59.943 61.300 -0.479 0.000 1.091 55 I CB 2.058 39.786 38.000 -0.453 0.000 1.242 55 I HN 0.377 nan 8.210 nan 0.000 0.439 56 V N 5.377 125.008 119.914 -0.470 0.000 2.394 56 V HA 0.366 4.486 4.120 0.000 0.000 0.282 56 V C -0.280 175.560 176.094 -0.423 0.000 1.031 56 V CA -0.366 61.723 62.300 -0.351 0.000 0.881 56 V CB 1.336 32.988 31.823 -0.285 0.000 0.982 56 V HN 0.797 nan 8.190 nan 0.000 0.451 57 C N 5.063 124.158 119.300 -0.342 0.000 2.455 57 C HA 0.808 5.268 4.460 0.000 0.000 0.320 57 C C 0.151 174.909 174.990 -0.386 0.000 1.226 57 C CA -0.532 58.177 59.018 -0.515 0.000 1.569 57 C CB 1.292 28.619 27.740 -0.689 0.000 2.200 57 C HN 0.965 nan 8.230 nan 0.000 0.491 58 N N 0.232 118.734 118.700 -0.329 0.000 3.116 58 N HA 0.557 5.297 4.740 0.000 0.000 0.244 58 N C -1.296 174.402 175.510 0.314 0.000 1.485 58 N CA -0.174 52.984 53.050 0.179 0.000 0.884 58 N CB 2.107 40.773 38.487 0.298 0.000 1.415 58 N HN 0.780 nan 8.380 nan 0.000 0.524 59 S N 0.029 116.003 115.700 0.456 0.000 2.568 59 S HA 0.797 5.267 4.470 0.000 0.000 0.293 59 S C -1.371 173.231 174.600 0.004 0.000 1.089 59 S CA -0.719 57.634 58.200 0.254 0.000 0.945 59 S CB 1.900 65.258 63.200 0.265 0.000 1.077 59 S HN 0.519 nan 8.310 nan 0.000 0.485 60 L N 1.806 122.866 121.223 -0.271 0.000 2.406 60 L HA 0.556 4.896 4.340 0.000 0.000 0.270 60 L C -1.368 175.287 176.870 -0.359 0.000 0.982 60 L CA -0.170 54.286 54.840 -0.640 0.000 0.843 60 L CB 1.709 43.015 42.059 -1.256 0.000 1.225 60 L HN 0.880 nan 8.230 nan 0.000 0.412 61 D N 4.308 124.547 120.400 -0.267 0.000 2.524 61 D HA 0.426 5.066 4.640 0.000 0.000 0.222 61 D C 1.093 177.287 176.300 -0.176 0.000 1.142 61 D CA 0.957 54.864 54.000 -0.154 0.000 0.973 61 D CB 0.745 41.493 40.800 -0.087 0.000 1.025 61 D HN 0.889 nan 8.370 nan 0.000 0.519 62 G N 3.151 111.833 108.800 -0.197 0.000 5.359 62 G HA2 -0.399 3.561 3.960 0.000 0.000 0.333 62 G HA3 -0.399 3.561 3.960 0.000 0.000 0.333 62 G C 1.118 175.890 174.900 -0.214 0.000 1.365 62 G CA 0.762 45.758 45.100 -0.173 0.000 1.008 62 G HN 0.533 nan 8.290 nan 0.000 0.816 63 S N 0.927 116.521 115.700 -0.175 0.000 2.539 63 S HA 0.215 4.685 4.470 0.000 0.000 0.226 63 S C 0.665 175.164 174.600 -0.169 0.000 1.054 63 S CA 0.521 58.633 58.200 -0.146 0.000 0.910 63 S CB -0.117 63.042 63.200 -0.068 0.000 0.818 63 S HN 0.594 nan 8.310 nan 0.000 0.490 64 N N 1.425 120.021 118.700 -0.174 0.000 2.406 64 N HA 0.124 4.864 4.740 0.000 0.000 0.251 64 N C -1.549 173.859 175.510 -0.169 0.000 1.069 64 N CA 0.027 53.012 53.050 -0.108 0.000 0.947 64 N CB 0.527 38.981 38.487 -0.056 0.000 1.111 64 N HN 0.357 nan 8.380 nan 0.000 0.497 65 W N 1.510 122.797 121.300 -0.022 0.000 2.332 65 W HA 0.328 4.988 4.660 -0.000 0.000 0.306 65 W C 1.282 177.802 176.519 0.001 0.000 1.149 65 W CA -0.469 56.861 57.345 -0.026 0.000 1.271 65 W CB 0.933 30.363 29.460 -0.049 0.000 1.243 65 W HN 0.503 nan 8.180 nan 0.000 0.459 66 G N 2.371 111.332 108.800 0.268 0.000 2.590 66 G HA2 0.029 3.989 3.960 0.000 0.000 0.276 66 G HA3 0.029 3.989 3.960 0.000 0.000 0.276 66 G C -0.114 174.905 174.900 0.199 0.000 1.337 66 G CA -0.673 44.543 45.100 0.194 0.000 1.030 66 G HN 0.353 nan 8.290 nan 0.000 0.534 67 Q N 0.220 120.107 119.800 0.145 0.000 2.313 67 Q HA 0.100 4.441 4.340 0.000 0.000 0.266 67 Q C 0.195 176.290 176.000 0.158 0.000 0.989 67 Q CA 0.137 56.009 55.803 0.116 0.000 0.890 67 Q CB 1.318 30.103 28.738 0.077 0.000 1.200 67 Q HN 0.673 nan 8.270 nan 0.000 0.396 68 E N 2.332 122.593 120.200 0.102 0.000 2.338 68 E HA 0.027 4.377 4.350 0.000 0.000 0.272 68 E C -0.662 175.987 176.600 0.082 0.000 1.029 68 E CA -0.131 56.314 56.400 0.076 0.000 0.872 68 E CB 0.675 30.364 29.700 -0.019 0.000 1.015 68 E HN 0.326 nan 8.360 nan 0.000 0.417 69 Q N 3.552 123.409 119.800 0.095 0.000 2.309 69 Q HA 0.453 4.793 4.340 0.000 0.000 0.264 69 Q C -0.619 175.374 176.000 -0.011 0.000 1.008 69 Q CA -0.661 55.197 55.803 0.091 0.000 0.853 69 Q CB 2.270 31.142 28.738 0.224 0.000 1.314 69 Q HN 0.445 nan 8.270 nan 0.000 0.448 70 R N 1.503 121.995 120.500 -0.014 0.000 2.532 70 R HA 0.382 4.722 4.340 0.000 0.000 0.297 70 R C -1.012 175.270 176.300 -0.031 0.000 0.984 70 R CA -0.760 55.303 56.100 -0.061 0.000 0.884 70 R CB 1.954 32.215 30.300 -0.066 0.000 1.182 70 R HN 0.493 nan 8.270 nan 0.000 0.442 71 E N 2.067 122.235 120.200 -0.053 0.000 2.216 71 E HA 0.096 4.446 4.350 0.000 0.000 0.260 71 E C -0.461 176.127 176.600 -0.019 0.000 0.880 71 E CA -0.620 55.784 56.400 0.007 0.000 0.765 71 E CB 0.985 30.720 29.700 0.059 0.000 1.174 71 E HN 0.516 nan 8.360 nan 0.000 0.417 72 D N 2.677 123.073 120.400 -0.007 0.000 2.344 72 D HA -0.069 4.571 4.640 0.000 0.000 0.242 72 D C 0.015 176.292 176.300 -0.038 0.000 1.159 72 D CA -0.040 53.933 54.000 -0.045 0.000 0.859 72 D CB -0.540 40.228 40.800 -0.053 0.000 0.925 72 D HN 0.555 nan 8.370 nan 0.000 0.510 73 H N 0.648 119.675 119.070 -0.073 0.000 2.768 73 H HA 0.194 4.750 4.556 -0.000 0.000 0.219 73 H C -0.142 175.119 175.328 -0.113 0.000 1.898 73 H CA -0.436 55.546 56.048 -0.109 0.000 1.313 73 H CB -0.271 29.390 29.762 -0.169 0.000 1.701 73 H HN 0.043 nan 8.280 nan 0.000 0.534 74 L N 3.316 124.476 121.223 -0.105 0.000 2.449 74 L HA 0.151 4.491 4.340 0.000 0.000 0.255 74 L C -0.251 176.453 176.870 -0.277 0.000 1.167 74 L CA -0.105 54.563 54.840 -0.287 0.000 1.090 74 L CB -0.417 41.462 42.059 -0.301 0.000 1.385 74 L HN 0.649 nan 8.230 nan 0.000 0.411 75 C N 3.763 122.975 119.300 -0.147 0.000 2.396 75 C HA 0.211 4.671 4.460 0.000 0.000 0.334 75 C C 0.355 175.418 174.990 0.122 0.000 1.313 75 C CA -0.460 58.544 59.018 -0.023 0.000 1.719 75 C CB -1.889 25.875 27.740 0.041 0.000 1.893 75 C HN 0.634 nan 8.230 nan 0.000 0.589 76 F N -0.632 119.449 119.950 0.218 0.000 2.620 76 F HA 0.837 5.364 4.527 0.000 0.000 0.320 76 F C -0.142 175.791 175.800 0.222 0.000 1.069 76 F CA -1.072 57.056 58.000 0.214 0.000 0.953 76 F CB 0.567 39.725 39.000 0.265 0.000 1.322 76 F HN -0.065 nan 8.300 nan 0.000 0.479 77 S N -0.678 115.215 115.700 0.321 0.000 2.709 77 S HA 0.794 5.264 4.470 0.000 0.000 0.302 77 S C -3.194 171.355 174.600 -0.085 0.000 1.127 77 S CA -1.811 56.376 58.200 -0.022 0.000 0.905 77 S CB 1.896 65.061 63.200 -0.057 0.000 1.151 77 S HN 0.444 nan 8.310 nan 0.000 0.510 78 P HA 0.414 nan 4.420 nan 0.000 0.272 78 P C 0.847 178.106 177.300 -0.069 0.000 1.230 78 P CA 0.784 63.766 63.100 -0.197 0.000 0.788 78 P CB 0.257 31.797 31.700 -0.268 0.000 0.949 79 G N 0.058 108.841 108.800 -0.027 0.000 2.157 79 G HA2 -0.177 3.783 3.960 0.000 0.000 0.248 79 G HA3 -0.177 3.783 3.960 0.000 0.000 0.248 79 G C 0.140 175.032 174.900 -0.013 0.000 0.979 79 G CA 0.297 45.383 45.100 -0.024 0.000 0.650 79 G HN 0.806 nan 8.290 nan 0.000 0.529 80 S N -1.115 114.589 115.700 0.007 0.000 2.638 80 S HA 0.743 5.213 4.470 0.000 0.000 0.302 80 S C -0.571 174.018 174.600 -0.018 0.000 1.096 80 S CA -0.211 57.995 58.200 0.009 0.000 0.953 80 S CB 2.664 65.896 63.200 0.054 0.000 1.107 80 S HN 0.661 nan 8.310 nan 0.000 0.503 81 E N 0.922 121.096 120.200 -0.043 0.000 2.134 81 E HA 0.544 4.894 4.350 0.000 0.000 0.278 81 E C -0.455 176.084 176.600 -0.102 0.000 0.959 81 E CA -0.945 55.406 56.400 -0.082 0.000 0.783 81 E CB 1.153 30.802 29.700 -0.085 0.000 1.095 81 E HN 0.692 nan 8.360 nan 0.000 0.399 82 V N 1.395 121.224 119.914 -0.141 0.000 3.103 82 V HA 0.725 4.845 4.120 0.000 0.000 0.318 82 V C -0.962 174.900 176.094 -0.386 0.000 1.114 82 V CA -0.993 61.108 62.300 -0.332 0.000 1.020 82 V CB 1.849 33.300 31.823 -0.620 0.000 1.085 82 V HN 0.540 nan 8.190 nan 0.000 0.446 83 K N 1.676 121.721 120.400 -0.593 0.000 2.443 83 K HA 0.765 5.085 4.320 0.000 0.000 0.252 83 K C -1.607 174.577 176.600 -0.693 0.000 0.933 83 K CA -0.008 56.008 56.287 -0.452 0.000 0.792 83 K CB 1.866 34.237 32.500 -0.215 0.000 1.185 83 K HN 0.636 nan 8.250 nan 0.000 0.425 84 F N 0.385 120.303 119.950 -0.054 0.000 2.520 84 F HA 0.484 5.011 4.527 -0.000 0.000 0.322 84 F C 0.050 175.786 175.800 -0.106 0.000 1.103 84 F CA -0.823 57.109 58.000 -0.113 0.000 0.926 84 F CB 2.421 41.281 39.000 -0.233 0.000 1.154 84 F HN 0.211 nan 8.300 nan 0.000 0.453 85 T N 2.771 117.362 114.554 0.061 0.000 2.833 85 T HA 0.511 4.861 4.350 0.000 0.000 0.297 85 T C -0.741 173.963 174.700 0.007 0.000 1.015 85 T CA -0.586 61.521 62.100 0.012 0.000 0.963 85 T CB 1.118 69.985 68.868 -0.001 0.000 0.955 85 T HN 0.273 nan 8.240 nan 0.000 0.449 86 V N 4.249 124.160 119.914 -0.005 0.000 2.328 86 V HA 0.380 4.500 4.120 0.000 0.000 0.278 86 V C 0.399 176.531 176.094 0.062 0.000 1.021 86 V CA -0.690 61.627 62.300 0.028 0.000 0.838 86 V CB 1.133 32.965 31.823 0.016 0.000 0.999 86 V HN 0.914 nan 8.190 nan 0.000 0.447 87 T N 5.972 120.573 114.554 0.079 0.000 2.767 87 T HA 0.404 4.754 4.350 0.000 0.000 0.288 87 T C -0.480 174.288 174.700 0.113 0.000 0.963 87 T CA -0.123 62.017 62.100 0.067 0.000 1.019 87 T CB 0.713 69.595 68.868 0.024 0.000 0.923 87 T HN 0.419 nan 8.240 nan 0.000 0.468 88 F N 4.841 124.728 119.950 -0.106 0.000 2.334 88 F HA 0.368 4.895 4.527 -0.000 0.000 0.365 88 F C 0.124 175.795 175.800 -0.215 0.000 1.124 88 F CA -1.664 56.195 58.000 -0.236 0.000 1.166 88 F CB 0.009 38.887 39.000 -0.204 0.000 1.355 88 F HN 0.392 nan 8.300 nan 0.000 0.532 89 E N 2.712 122.712 120.200 -0.333 0.000 2.277 89 E HA 0.075 4.425 4.350 0.000 0.000 0.274 89 E C 0.832 177.023 176.600 -0.683 0.000 1.022 89 E CA -0.260 55.886 56.400 -0.424 0.000 0.853 89 E CB 1.805 31.381 29.700 -0.206 0.000 1.086 89 E HN 0.569 nan 8.360 nan 0.000 0.397 90 S N 1.320 116.617 115.700 -0.671 0.000 2.469 90 S HA -0.139 4.331 4.470 0.000 0.000 0.238 90 S C 1.076 175.560 174.600 -0.192 0.000 0.998 90 S CA 1.602 59.470 58.200 -0.554 0.000 0.957 90 S CB 0.039 63.035 63.200 -0.341 0.000 0.764 90 S HN 0.529 nan 8.310 nan 0.000 0.514 91 D N 0.346 120.650 120.400 -0.161 0.000 2.366 91 D HA 0.045 4.685 4.640 0.000 0.000 0.205 91 D C 0.527 176.812 176.300 -0.025 0.000 1.022 91 D CA 0.153 54.114 54.000 -0.066 0.000 0.868 91 D CB 0.130 40.894 40.800 -0.061 0.000 0.953 91 D HN 0.556 nan 8.370 nan 0.000 0.514 92 K N -0.883 119.484 120.400 -0.056 0.000 2.607 92 K HA 0.423 4.743 4.320 0.000 0.000 0.287 92 K C -1.811 174.776 176.600 -0.022 0.000 0.996 92 K CA -0.879 55.432 56.287 0.039 0.000 0.876 92 K CB 0.817 33.356 32.500 0.065 0.000 1.496 92 K HN -0.219 nan 8.250 nan 0.000 0.415 93 F N 1.228 121.304 119.950 0.210 0.000 2.421 93 F HA 0.461 4.988 4.527 -0.000 0.000 0.337 93 F C 0.027 175.918 175.800 0.151 0.000 1.105 93 F CA -0.490 57.638 58.000 0.213 0.000 1.049 93 F CB 1.881 41.018 39.000 0.230 0.000 1.139 93 F HN 0.226 nan 8.300 nan 0.000 0.479 94 K N 3.035 123.583 120.400 0.246 0.000 2.483 94 K HA 0.535 4.855 4.320 0.000 0.000 0.256 94 K C -1.447 175.226 176.600 0.122 0.000 0.961 94 K CA -0.652 55.727 56.287 0.153 0.000 0.873 94 K CB 2.184 34.731 32.500 0.080 0.000 1.107 94 K HN 0.335 nan 8.250 nan 0.000 0.432 95 V N 3.456 123.435 119.914 0.110 0.000 2.383 95 V HA 0.224 4.344 4.120 0.000 0.000 0.275 95 V C 0.020 176.153 176.094 0.065 0.000 1.036 95 V CA -0.748 61.579 62.300 0.045 0.000 0.889 95 V CB 1.043 32.853 31.823 -0.022 0.000 0.985 95 V HN 0.595 nan 8.190 nan 0.000 0.459 96 K N 5.854 126.288 120.400 0.056 0.000 2.268 96 K HA 0.489 4.809 4.320 0.000 0.000 0.276 96 K C -0.250 176.419 176.600 0.114 0.000 1.080 96 K CA -0.488 55.836 56.287 0.062 0.000 0.910 96 K CB 0.406 32.923 32.500 0.029 0.000 1.163 96 K HN 0.632 nan 8.250 nan 0.000 0.465 97 L N 5.581 126.911 121.223 0.178 0.000 2.483 97 L HA 0.030 4.370 4.340 0.000 0.000 0.277 97 L C -1.372 175.559 176.870 0.102 0.000 1.248 97 L CA -1.393 53.607 54.840 0.266 0.000 0.825 97 L CB 0.162 42.422 42.059 0.336 0.000 1.096 97 L HN 0.569 nan 8.230 nan 0.000 0.512 98 P HA -0.188 nan 4.420 nan 0.000 0.217 98 P C 0.149 177.469 177.300 0.033 0.000 1.148 98 P CA 1.394 64.445 63.100 -0.082 0.000 0.834 98 P CB -0.046 31.573 31.700 -0.136 0.000 0.783 99 D N -2.681 117.793 120.400 0.123 0.000 2.561 99 D HA 0.292 4.932 4.640 0.000 0.000 0.232 99 D C 1.242 177.611 176.300 0.114 0.000 1.198 99 D CA -0.049 54.027 54.000 0.128 0.000 0.826 99 D CB -0.938 39.977 40.800 0.192 0.000 0.992 99 D HN 0.112 nan 8.370 nan 0.000 0.490 100 G N 0.421 109.270 108.800 0.082 0.000 2.228 100 G HA2 -0.392 3.568 3.960 0.000 0.000 0.270 100 G HA3 -0.392 3.568 3.960 0.000 0.000 0.270 100 G C 0.239 175.185 174.900 0.078 0.000 0.976 100 G CA 0.454 45.594 45.100 0.067 0.000 0.636 100 G HN 0.690 nan 8.290 nan 0.000 0.542 101 H N 1.480 120.525 119.070 -0.042 0.000 2.886 101 H HA 0.385 4.941 4.556 -0.000 0.000 0.329 101 H C -0.144 175.146 175.328 -0.063 0.000 1.044 101 H CA 0.580 56.549 56.048 -0.131 0.000 1.456 101 H CB 0.625 30.093 29.762 -0.489 0.000 1.464 101 H HN 0.452 nan 8.280 nan 0.000 0.573 102 E N 5.737 125.700 120.200 -0.396 0.000 2.179 102 E HA 0.290 4.640 4.350 0.000 0.000 0.275 102 E C -0.917 175.533 176.600 -0.249 0.000 0.945 102 E CA -0.691 55.578 56.400 -0.218 0.000 0.792 102 E CB 1.151 30.777 29.700 -0.122 0.000 1.125 102 E HN 0.555 nan 8.360 nan 0.000 0.397 103 L N 1.936 123.136 121.223 -0.040 0.000 2.304 103 L HA 0.623 4.963 4.340 0.000 0.000 0.268 103 L C -0.196 176.736 176.870 0.103 0.000 1.010 103 L CA -0.787 54.085 54.840 0.052 0.000 0.813 103 L CB 2.235 44.395 42.059 0.167 0.000 1.315 103 L HN 0.537 nan 8.230 nan 0.000 0.445 104 T N 0.489 115.138 114.554 0.159 0.000 3.041 104 T HA 0.495 4.845 4.350 0.000 0.000 0.321 104 T C -1.546 173.349 174.700 0.324 0.000 1.184 104 T CA -0.434 61.789 62.100 0.205 0.000 1.050 104 T CB 1.844 70.786 68.868 0.123 0.000 1.159 104 T HN 0.305 nan 8.240 nan 0.000 0.469 105 F N 5.021 125.087 119.950 0.193 0.000 2.557 105 F HA 0.536 5.063 4.527 0.000 0.000 0.316 105 F C -2.515 173.458 175.800 0.288 0.000 1.141 105 F CA -2.207 55.906 58.000 0.187 0.000 0.922 105 F CB 2.044 41.122 39.000 0.130 0.000 1.194 105 F HN 0.225 nan 8.300 nan 0.000 0.443 106 P HA -0.032 nan 4.420 nan 0.000 0.268 106 P C -0.781 176.517 177.300 -0.003 0.000 1.204 106 P CA 0.045 63.079 63.100 -0.111 0.000 0.768 106 P CB 0.689 32.258 31.700 -0.218 0.000 0.842 107 N N 3.460 122.272 118.700 0.187 0.000 2.671 107 N HA -0.001 4.739 4.740 0.000 0.000 0.274 107 N C 1.176 176.754 175.510 0.114 0.000 1.188 107 N CA -0.273 52.980 53.050 0.338 0.000 1.065 107 N CB 0.107 38.759 38.487 0.275 0.000 1.415 107 N HN 0.267 nan 8.380 nan 0.000 0.511 108 R N 1.386 121.905 120.500 0.030 0.000 2.096 108 R HA -0.097 4.243 4.340 0.000 0.000 0.235 108 R C 1.103 177.373 176.300 -0.050 0.000 1.127 108 R CA 0.973 57.051 56.100 -0.038 0.000 0.968 108 R CB -0.006 30.254 30.300 -0.066 0.000 0.861 108 R HN 0.422 nan 8.270 nan 0.000 0.440 109 L N 0.205 121.386 121.223 -0.069 0.000 2.650 109 L HA 0.130 4.470 4.340 0.000 0.000 0.235 109 L C 1.337 177.939 176.870 -0.446 0.000 1.149 109 L CA 1.082 55.758 54.840 -0.273 0.000 0.887 109 L CB -0.759 41.095 42.059 -0.341 0.000 1.021 109 L HN 0.448 nan 8.230 nan 0.000 0.441 110 G N -1.228 107.472 108.800 -0.166 0.000 2.200 110 G HA2 -0.332 3.628 3.960 0.000 0.000 0.267 110 G HA3 -0.332 3.628 3.960 0.000 0.000 0.267 110 G C 0.480 175.397 174.900 0.029 0.000 0.993 110 G CA 0.496 45.556 45.100 -0.066 0.000 0.701 110 G HN 0.452 nan 8.290 nan 0.000 0.524 111 H N 0.307 119.479 119.070 0.171 0.000 2.629 111 H HA 0.434 4.990 4.556 0.000 0.000 0.357 111 H C 1.446 176.975 175.328 0.335 0.000 1.121 111 H CA 0.243 56.411 56.048 0.201 0.000 1.406 111 H CB 1.370 31.235 29.762 0.172 0.000 1.456 111 H HN 0.325 nan 8.280 nan 0.000 0.579 112 S N 1.031 117.000 115.700 0.447 0.000 2.602 112 S HA 0.127 4.597 4.470 0.000 0.000 0.240 112 S C 0.096 175.024 174.600 0.547 0.000 0.992 112 S CA -0.390 58.056 58.200 0.411 0.000 0.971 112 S CB -0.165 63.143 63.200 0.181 0.000 0.855 112 S HN 0.758 nan 8.310 nan 0.000 0.481 113 H N -0.567 118.753 119.070 0.418 0.000 3.085 113 H HA 0.656 5.212 4.556 -0.000 0.000 0.356 113 H C -2.084 173.295 175.328 0.085 0.000 1.178 113 H CA -0.624 55.588 56.048 0.273 0.000 1.214 113 H CB 1.028 30.873 29.762 0.138 0.000 1.881 113 H HN 0.139 nan 8.280 nan 0.000 0.538 114 L N 3.474 124.452 121.223 -0.408 0.000 2.356 114 L HA 0.391 4.731 4.340 0.000 0.000 0.277 114 L C 0.274 177.029 176.870 -0.192 0.000 0.996 114 L CA 0.057 54.753 54.840 -0.240 0.000 0.822 114 L CB 1.864 43.732 42.059 -0.318 0.000 1.256 114 L HN 0.857 nan 8.230 nan 0.000 0.413 115 S N 1.853 117.586 115.700 0.055 0.000 2.733 115 S HA 0.266 4.736 4.470 0.000 0.000 0.247 115 S C -0.332 174.385 174.600 0.195 0.000 1.043 115 S CA -0.187 58.102 58.200 0.149 0.000 1.066 115 S CB 0.024 63.382 63.200 0.264 0.000 1.045 115 S HN 0.403 nan 8.310 nan 0.000 0.586 116 Y N 1.239 121.556 120.300 0.029 0.000 2.354 116 Y HA 0.714 5.264 4.550 -0.000 0.000 0.330 116 Y C -1.429 174.494 175.900 0.038 0.000 1.011 116 Y CA -1.278 56.842 58.100 0.033 0.000 1.099 116 Y CB 1.360 39.833 38.460 0.021 0.000 1.179 116 Y HN 0.222 nan 8.280 nan 0.000 0.442 117 L N 4.930 125.884 121.223 -0.448 0.000 2.342 117 L HA 0.852 5.192 4.340 0.000 0.000 0.271 117 L C -1.085 175.417 176.870 -0.614 0.000 1.008 117 L CA -0.202 54.434 54.840 -0.340 0.000 0.818 117 L CB 2.122 44.137 42.059 -0.074 0.000 1.296 117 L HN 0.596 nan 8.230 nan 0.000 0.427 118 S N 2.760 118.261 115.700 -0.332 0.000 2.543 118 S HA 0.779 5.249 4.470 0.000 0.000 0.271 118 S C -1.803 172.787 174.600 -0.017 0.000 1.148 118 S CA -0.516 57.556 58.200 -0.214 0.000 0.914 118 S CB 1.388 64.513 63.200 -0.125 0.000 1.096 118 S HN 0.477 nan 8.310 nan 0.000 0.471 119 V N 5.797 125.735 119.914 0.039 0.000 2.487 119 V HA 0.713 4.833 4.120 0.000 0.000 0.298 119 V C -0.274 175.905 176.094 0.142 0.000 1.028 119 V CA -0.760 61.611 62.300 0.118 0.000 0.860 119 V CB 1.717 33.652 31.823 0.187 0.000 0.991 119 V HN 0.810 nan 8.190 nan 0.000 0.427 120 R N 2.211 122.812 120.500 0.168 0.000 2.919 120 R HA 0.874 5.214 4.340 0.000 0.000 0.260 120 R C 0.350 176.779 176.300 0.215 0.000 1.067 120 R CA 0.107 56.306 56.100 0.165 0.000 1.003 120 R CB 1.829 32.218 30.300 0.148 0.000 1.192 120 R HN 1.118 nan 8.270 nan 0.000 0.488 121 G N -0.388 108.528 108.800 0.193 0.000 2.698 121 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 121 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 121 G C -0.034 175.023 174.900 0.262 0.000 1.345 121 G CA -0.427 44.816 45.100 0.239 0.000 0.871 121 G HN 0.758 nan 8.290 nan 0.000 0.540 122 G N -0.605 108.384 108.800 0.314 0.000 3.636 122 G HA2 0.568 4.528 3.960 0.000 0.000 0.260 122 G HA3 0.568 4.528 3.960 0.000 0.000 0.260 122 G C -0.531 174.519 174.900 0.251 0.000 1.014 122 G CA 0.294 45.546 45.100 0.252 0.000 1.797 122 G HN 1.192 nan 8.290 nan 0.000 0.637 123 F N 1.667 121.612 119.950 -0.009 0.000 2.518 123 F HA 0.467 4.994 4.527 0.000 0.000 0.323 123 F C -0.777 174.960 175.800 -0.106 0.000 1.129 123 F CA -1.635 56.228 58.000 -0.228 0.000 0.920 123 F CB 1.945 40.617 39.000 -0.547 0.000 1.160 123 F HN 0.155 nan 8.300 nan 0.000 0.440 124 N N 8.125 126.474 118.700 -0.584 0.000 2.501 124 N HA 0.216 4.956 4.740 0.000 0.000 0.245 124 N C -0.920 174.202 175.510 -0.647 0.000 0.974 124 N CA -0.331 52.475 53.050 -0.407 0.000 0.941 124 N CB 1.100 39.429 38.487 -0.263 0.000 1.122 124 N HN 0.870 nan 8.380 nan 0.000 0.507 125 M N 3.408 122.786 119.600 -0.369 0.000 2.217 125 M HA 0.081 4.561 4.480 0.000 0.000 0.354 125 M C 0.623 176.850 176.300 -0.121 0.000 1.225 125 M CA 0.288 55.465 55.300 -0.205 0.000 1.137 125 M CB 0.781 33.452 32.600 0.117 0.000 1.576 125 M HN 0.550 nan 8.290 nan 0.000 0.461 126 S N 1.613 117.258 115.700 -0.091 0.000 2.554 126 S HA 0.304 4.774 4.470 0.000 0.000 0.227 126 S C 0.287 174.895 174.600 0.013 0.000 1.050 126 S CA -0.400 57.769 58.200 -0.052 0.000 0.927 126 S CB 0.415 63.564 63.200 -0.084 0.000 0.859 126 S HN 0.634 nan 8.310 nan 0.000 0.494 127 S N 0.483 116.222 115.700 0.064 0.000 2.595 127 S HA 0.815 5.285 4.470 0.000 0.000 0.281 127 S C -1.884 172.851 174.600 0.225 0.000 1.117 127 S CA -0.636 57.632 58.200 0.113 0.000 0.873 127 S CB 1.996 65.237 63.200 0.068 0.000 1.108 127 S HN 0.473 nan 8.310 nan 0.000 0.477 128 F N 2.043 122.007 119.950 0.023 0.000 2.670 128 F HA 0.576 5.103 4.527 0.000 0.000 0.332 128 F C -1.319 174.491 175.800 0.018 0.000 1.179 128 F CA -0.340 57.676 58.000 0.027 0.000 1.076 128 F CB 0.934 39.946 39.000 0.020 0.000 1.322 128 F HN 0.473 nan 8.300 nan 0.000 0.515 129 K N 7.452 127.651 120.400 -0.334 0.000 2.482 129 K HA 0.613 4.933 4.320 0.000 0.000 0.251 129 K C -2.488 173.847 176.600 -0.441 0.000 0.936 129 K CA -0.813 55.327 56.287 -0.245 0.000 0.791 129 K CB 1.923 34.364 32.500 -0.099 0.000 1.213 129 K HN 0.732 nan 8.250 nan 0.000 0.428 130 L N 4.680 125.701 121.223 -0.337 0.000 2.406 130 L HA 0.576 4.916 4.340 0.000 0.000 0.272 130 L C -1.629 175.179 176.870 -0.103 0.000 0.980 130 L CA -0.394 54.282 54.840 -0.273 0.000 0.831 130 L CB 1.461 43.339 42.059 -0.302 0.000 1.253 130 L HN 0.768 nan 8.230 nan 0.000 0.406 131 K N 3.913 124.267 120.400 -0.076 0.000 2.502 131 K HA 0.438 4.758 4.320 0.000 0.000 0.257 131 K C -0.891 175.695 176.600 -0.023 0.000 0.938 131 K CA -0.731 55.536 56.287 -0.034 0.000 0.819 131 K CB 3.254 35.736 32.500 -0.030 0.000 1.333 131 K HN 0.693 nan 8.250 nan 0.000 0.434 132 E N 0.000 120.194 120.200 -0.009 0.000 2.725 132 E HA 0.000 4.350 4.350 0.000 0.000 0.291 132 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 132 E CB 0.000 29.703 29.700 0.004 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440