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 2v1o_1_C DATA FIRST_RESID 13 DATA SEQUENCE GAMRIMRPDD ANVAGNVHGG TILKMIEEAG AIISTRHCNS QNGERCVAAL DATA SEQUENCE ARVERTDFLS PMCIGEVAHV SAEITYTSKH SVEVQVHVMS ENILTGTKKL DATA SEQUENCE TNKATLWYVP LSLKNVDKVL EVPPIVYLRQ EQEEEGRKRY EAQKLERME 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 13 G C 0.000 174.905 174.900 0.009 0.000 0.946 13 G CA 0.000 45.109 45.100 0.015 0.000 0.502 14 A N -0.264 122.562 122.820 0.011 0.000 2.455 14 A HA 0.849 5.169 4.320 -0.001 0.000 0.300 14 A C -0.445 177.108 177.584 -0.050 0.000 1.040 14 A CA 0.023 52.053 52.037 -0.012 0.000 0.697 14 A CB 1.407 20.405 19.000 -0.003 0.000 1.265 14 A HN 1.937 nan 8.150 nan 0.000 0.407 15 M N 2.009 121.548 119.600 -0.102 0.000 2.501 15 M HA 0.930 5.410 4.480 -0.001 0.000 0.293 15 M C -0.896 175.324 176.300 -0.133 0.000 1.192 15 M CA -0.649 54.526 55.300 -0.209 0.000 0.886 15 M CB 2.427 34.751 32.600 -0.460 0.000 1.710 15 M HN 0.919 nan 8.290 nan 0.000 0.457 16 R N 2.242 122.668 120.500 -0.123 0.000 2.663 16 R HA 0.615 4.955 4.340 -0.001 0.000 0.267 16 R C -1.737 174.529 176.300 -0.057 0.000 1.038 16 R CA -0.948 55.109 56.100 -0.071 0.000 0.886 16 R CB 1.334 31.612 30.300 -0.036 0.000 1.249 16 R HN 0.800 nan 8.270 nan 0.000 0.463 17 I N 3.037 123.585 120.570 -0.037 0.000 2.588 17 I HA 0.101 4.271 4.170 -0.001 0.000 0.283 17 I C 0.469 176.581 176.117 -0.007 0.000 1.119 17 I CA -0.331 60.957 61.300 -0.019 0.000 1.419 17 I CB 1.077 39.070 38.000 -0.012 0.000 1.394 17 I HN 0.623 nan 8.210 nan 0.000 0.562 18 M N 6.923 126.522 119.600 -0.001 0.000 2.200 18 M HA 0.272 4.752 4.480 -0.001 0.000 0.355 18 M C 0.198 176.499 176.300 0.001 0.000 1.283 18 M CA 0.174 55.476 55.300 0.004 0.000 1.124 18 M CB 0.251 32.854 32.600 0.005 0.000 1.625 18 M HN 0.457 nan 8.290 nan 0.000 0.463 19 R N 3.071 123.574 120.500 0.004 0.000 2.856 19 R HA 0.414 4.753 4.340 -0.001 0.000 0.258 19 R C -1.679 174.624 176.300 0.004 0.000 1.066 19 R CA -1.719 54.384 56.100 0.005 0.000 1.045 19 R CB 0.213 30.518 30.300 0.008 0.000 1.178 19 R HN 0.285 nan 8.270 nan 0.000 0.499 20 P HA -0.183 nan 4.420 nan 0.000 0.216 20 P C 0.197 177.508 177.300 0.018 0.000 1.154 20 P CA 1.445 64.548 63.100 0.005 0.000 0.865 20 P CB 0.182 31.885 31.700 0.006 0.000 0.789 21 D N -1.459 118.957 120.400 0.028 0.000 2.350 21 D HA -0.100 4.540 4.640 -0.001 0.000 0.216 21 D C 1.156 177.505 176.300 0.082 0.000 0.968 21 D CA 0.795 54.825 54.000 0.049 0.000 0.894 21 D CB -0.566 40.256 40.800 0.036 0.000 0.909 21 D HN 0.182 nan 8.370 nan 0.000 0.520 22 D N -0.331 120.104 120.400 0.059 0.000 2.347 22 D HA 0.110 4.749 4.640 -0.001 0.000 0.213 22 D C 0.510 176.833 176.300 0.038 0.000 0.985 22 D CA 0.321 54.364 54.000 0.072 0.000 0.879 22 D CB 0.415 41.235 40.800 0.033 0.000 0.919 22 D HN 0.112 nan 8.370 nan 0.000 0.526 23 A N 0.744 123.537 122.820 -0.044 0.000 2.423 23 A HA 0.508 4.827 4.320 -0.001 0.000 0.304 23 A C 0.107 177.470 177.584 -0.368 0.000 1.104 23 A CA -0.830 51.043 52.037 -0.273 0.000 0.757 23 A CB 1.425 20.336 19.000 -0.149 0.000 1.313 23 A HN 0.075 nan 8.150 nan 0.000 0.423 24 N N -0.435 117.915 118.700 -0.583 0.000 2.328 24 N HA 0.208 4.947 4.740 -0.001 0.000 0.277 24 N C 1.036 176.491 175.510 -0.092 0.000 1.286 24 N CA 0.359 53.252 53.050 -0.262 0.000 0.949 24 N CB -0.407 37.957 38.487 -0.204 0.000 1.136 24 N HN 0.860 nan 8.380 nan 0.000 0.550 25 V N -4.585 115.313 119.914 -0.028 0.000 2.809 25 V HA 0.112 4.232 4.120 -0.001 0.000 0.256 25 V C 1.890 177.968 176.094 -0.027 0.000 1.080 25 V CA 1.452 63.743 62.300 -0.015 0.000 1.102 25 V CB -1.624 30.201 31.823 0.003 0.000 0.705 25 V HN 0.740 nan 8.190 nan 0.000 0.475 26 A N 0.340 123.135 122.820 -0.042 0.000 2.167 26 A HA 0.413 4.732 4.320 -0.001 0.000 0.214 26 A C 2.194 179.750 177.584 -0.047 0.000 1.151 26 A CA 1.194 53.207 52.037 -0.039 0.000 0.735 26 A CB -0.792 18.184 19.000 -0.039 0.000 0.802 26 A HN 1.679 nan 8.150 nan 0.000 0.467 27 G N -0.985 107.776 108.800 -0.065 0.000 2.176 27 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.253 27 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.253 27 G C -0.083 174.769 174.900 -0.080 0.000 0.979 27 G CA 0.162 45.225 45.100 -0.062 0.000 0.641 27 G HN 0.640 nan 8.290 nan 0.000 0.530 28 N N -0.161 118.473 118.700 -0.111 0.000 2.479 28 N HA 0.494 5.234 4.740 -0.001 0.000 0.285 28 N C 0.299 175.693 175.510 -0.194 0.000 1.075 28 N CA -0.664 52.316 53.050 -0.116 0.000 0.967 28 N CB 2.105 40.536 38.487 -0.093 0.000 1.137 28 N HN 0.062 nan 8.380 nan 0.000 0.472 29 V N 3.092 122.927 119.914 -0.132 0.000 2.599 29 V HA -0.079 4.040 4.120 -0.001 0.000 0.300 29 V C 0.588 176.588 176.094 -0.156 0.000 1.034 29 V CA 0.087 62.308 62.300 -0.132 0.000 1.115 29 V CB -0.163 31.639 31.823 -0.036 0.000 0.934 29 V HN 0.649 nan 8.190 nan 0.000 0.485 30 H N 3.784 122.824 119.070 -0.050 0.000 2.928 30 H HA 0.027 4.582 4.556 -0.001 0.000 0.338 30 H C 1.421 176.670 175.328 -0.131 0.000 1.047 30 H CA 0.752 56.751 56.048 -0.082 0.000 1.435 30 H CB 0.885 30.612 29.762 -0.059 0.000 1.428 30 H HN 0.823 nan 8.280 nan 0.000 0.590 31 G N 2.829 111.566 108.800 -0.105 0.000 2.469 31 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.219 31 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.219 31 G C 1.811 176.618 174.900 -0.155 0.000 1.150 31 G CA 0.786 45.675 45.100 -0.353 0.000 0.763 31 G HN 0.704 nan 8.290 nan 0.000 0.561 32 G N 0.015 108.780 108.800 -0.058 0.000 2.450 32 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.220 32 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.220 32 G C 1.829 176.745 174.900 0.027 0.000 1.130 32 G CA 1.747 46.837 45.100 -0.015 0.000 0.760 32 G HN 0.403 nan 8.290 nan 0.000 0.557 33 T N 1.538 116.122 114.554 0.050 0.000 2.708 33 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 33 T C 2.324 177.068 174.700 0.074 0.000 1.037 33 T CA 0.948 63.086 62.100 0.063 0.000 1.146 33 T CB -0.065 68.849 68.868 0.076 0.000 0.865 33 T HN 0.106 nan 8.240 nan 0.000 0.435 34 I N 0.965 121.589 120.570 0.089 0.000 2.286 34 I HA -0.007 4.163 4.170 -0.001 0.000 0.245 34 I C 2.337 178.562 176.117 0.179 0.000 1.104 34 I CA 1.000 62.393 61.300 0.154 0.000 1.397 34 I CB -1.343 36.810 38.000 0.255 0.000 1.072 34 I HN 0.260 nan 8.210 nan 0.000 0.417 35 L N 0.602 121.932 121.223 0.179 0.000 2.042 35 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 35 L C 2.634 179.575 176.870 0.118 0.000 1.076 35 L CA 1.512 56.457 54.840 0.174 0.000 0.749 35 L CB -0.580 41.567 42.059 0.146 0.000 0.893 35 L HN 0.236 nan 8.230 nan 0.000 0.432 36 K N 0.146 120.600 120.400 0.090 0.000 2.057 36 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 36 K C 2.199 178.846 176.600 0.079 0.000 1.049 36 K CA 1.410 57.742 56.287 0.074 0.000 0.931 36 K CB -0.045 32.488 32.500 0.055 0.000 0.714 36 K HN 0.183 nan 8.250 nan 0.000 0.440 37 M N 0.427 120.075 119.600 0.080 0.000 2.117 37 M HA -0.150 4.329 4.480 -0.001 0.000 0.262 37 M C 2.128 178.477 176.300 0.082 0.000 1.065 37 M CA 1.471 56.814 55.300 0.073 0.000 1.114 37 M CB -0.242 32.400 32.600 0.069 0.000 1.361 37 M HN 0.178 nan 8.290 nan 0.000 0.408 38 I N -0.217 120.413 120.570 0.101 0.000 2.163 38 I HA -0.286 3.883 4.170 -0.001 0.000 0.243 38 I C 2.682 178.871 176.117 0.120 0.000 1.085 38 I CA 1.246 62.608 61.300 0.102 0.000 1.347 38 I CB -0.459 37.605 38.000 0.106 0.000 1.044 38 I HN 0.333 nan 8.210 nan 0.000 0.408 39 E N 1.023 121.302 120.200 0.133 0.000 2.106 39 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 39 E C 1.965 178.663 176.600 0.163 0.000 0.984 39 E CA 1.239 57.750 56.400 0.184 0.000 0.806 39 E CB 0.063 29.855 29.700 0.154 0.000 0.750 39 E HN 0.513 nan 8.360 nan 0.000 0.458 40 E N 0.171 120.431 120.200 0.101 0.000 2.085 40 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 40 E C 1.997 178.617 176.600 0.034 0.000 0.994 40 E CA 1.272 57.709 56.400 0.063 0.000 0.801 40 E CB -0.119 29.609 29.700 0.047 0.000 0.743 40 E HN 0.276 nan 8.360 nan 0.000 0.453 41 A N 0.891 123.735 122.820 0.040 0.000 1.873 41 A HA -0.075 4.245 4.320 -0.001 0.000 0.215 41 A C 2.434 180.000 177.584 -0.029 0.000 1.186 41 A CA 1.626 53.670 52.037 0.011 0.000 0.616 41 A CB -1.121 17.898 19.000 0.030 0.000 0.823 41 A HN 0.370 nan 8.150 nan 0.000 0.442 42 G N -0.416 108.391 108.800 0.012 0.000 2.418 42 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.217 42 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.217 42 G C 1.753 176.300 174.900 -0.588 0.000 1.158 42 G CA 1.541 46.585 45.100 -0.094 0.000 0.771 42 G HN 0.786 nan 8.290 nan 0.000 0.545 43 A N 0.844 123.455 122.820 -0.348 0.000 1.883 43 A HA -0.003 4.317 4.320 -0.001 0.000 0.217 43 A C 2.418 179.847 177.584 -0.257 0.000 1.186 43 A CA 1.440 53.265 52.037 -0.352 0.000 0.624 43 A CB -0.409 18.585 19.000 -0.011 0.000 0.822 43 A HN 0.380 nan 8.150 nan 0.000 0.444 44 I N -0.702 119.780 120.570 -0.147 0.000 2.127 44 I HA -0.259 3.911 4.170 -0.001 0.000 0.241 44 I C 2.453 178.499 176.117 -0.118 0.000 1.075 44 I CA 1.707 62.947 61.300 -0.099 0.000 1.334 44 I CB -0.272 37.694 38.000 -0.057 0.000 1.040 44 I HN 0.393 nan 8.210 nan 0.000 0.405 45 I N 0.462 120.947 120.570 -0.141 0.000 2.286 45 I HA -0.307 3.863 4.170 -0.001 0.000 0.248 45 I C 2.726 178.771 176.117 -0.120 0.000 1.115 45 I CA 1.813 63.044 61.300 -0.115 0.000 1.392 45 I CB 0.021 37.958 38.000 -0.106 0.000 1.065 45 I HN 0.347 nan 8.210 nan 0.000 0.418 46 S N -1.036 114.522 115.700 -0.237 0.000 2.371 46 S HA -0.147 4.322 4.470 -0.001 0.000 0.224 46 S C 1.910 176.463 174.600 -0.077 0.000 1.029 46 S CA 1.471 59.561 58.200 -0.183 0.000 0.978 46 S CB -0.838 62.117 63.200 -0.409 0.000 0.833 46 S HN 0.382 nan 8.310 nan 0.000 0.466 47 T N 2.286 116.768 114.554 -0.119 0.000 2.708 47 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 47 T C 1.913 176.593 174.700 -0.034 0.000 1.037 47 T CA 1.502 63.570 62.100 -0.054 0.000 1.146 47 T CB -0.372 68.465 68.868 -0.052 0.000 0.865 47 T HN 0.448 nan 8.240 nan 0.000 0.435 48 R N 0.131 120.610 120.500 -0.035 0.000 2.094 48 R HA -0.199 4.140 4.340 -0.001 0.000 0.239 48 R C 2.445 178.738 176.300 -0.013 0.000 1.137 48 R CA 1.862 57.948 56.100 -0.023 0.000 0.943 48 R CB -0.575 29.713 30.300 -0.020 0.000 0.850 48 R HN 0.568 nan 8.270 nan 0.000 0.433 49 H N -0.212 118.816 119.070 -0.071 0.000 2.352 49 H HA -0.136 4.420 4.556 -0.001 0.000 0.299 49 H C 1.774 177.072 175.328 -0.050 0.000 1.097 49 H CA 1.909 57.917 56.048 -0.067 0.000 1.311 49 H CB -0.079 29.635 29.762 -0.080 0.000 1.377 49 H HN 0.381 nan 8.280 nan 0.000 0.504 50 C N 1.226 120.456 119.300 -0.118 0.000 2.472 50 C HA 0.013 4.472 4.460 -0.001 0.000 0.278 50 C C 1.843 176.757 174.990 -0.126 0.000 1.447 50 C CA 0.334 59.275 59.018 -0.127 0.000 1.773 50 C CB -0.909 26.832 27.740 0.002 0.000 1.793 50 C HN 0.579 nan 8.230 nan 0.000 0.544 51 N N 0.421 119.054 118.700 -0.112 0.000 2.203 51 N HA -0.001 4.738 4.740 -0.001 0.000 0.207 51 N C 1.517 176.965 175.510 -0.103 0.000 1.130 51 N CA 0.487 53.486 53.050 -0.086 0.000 0.861 51 N CB 0.177 38.634 38.487 -0.050 0.000 1.005 51 N HN 0.624 nan 8.380 nan 0.000 0.507 52 S N -0.230 115.373 115.700 -0.161 0.000 2.522 52 S HA 0.049 4.518 4.470 -0.001 0.000 0.227 52 S C 1.260 175.791 174.600 -0.115 0.000 0.986 52 S CA 0.597 58.716 58.200 -0.135 0.000 0.929 52 S CB 0.224 63.326 63.200 -0.163 0.000 0.769 52 S HN 0.031 nan 8.310 nan 0.000 0.529 53 Q N 1.193 120.918 119.800 -0.126 0.000 2.172 53 Q HA 0.304 4.644 4.340 -0.001 0.000 0.217 53 Q C -0.435 175.526 176.000 -0.065 0.000 0.832 53 Q CA -0.164 55.584 55.803 -0.090 0.000 1.010 53 Q CB -0.045 28.633 28.738 -0.099 0.000 1.133 53 Q HN 0.517 nan 8.270 nan 0.000 0.489 54 N N 0.620 119.284 118.700 -0.060 0.000 2.721 54 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 54 N C 0.396 175.885 175.510 -0.035 0.000 1.072 54 N CA 1.132 54.157 53.050 -0.042 0.000 0.710 54 N CB -1.300 37.168 38.487 -0.032 0.000 0.993 54 N HN 0.409 nan 8.380 nan 0.000 0.547 55 G N 0.028 108.803 108.800 -0.041 0.000 2.570 55 G HA2 0.189 4.149 3.960 -0.001 0.000 0.276 55 G HA3 0.189 4.149 3.960 -0.001 0.000 0.276 55 G C -0.024 174.866 174.900 -0.018 0.000 1.346 55 G CA -0.368 44.715 45.100 -0.028 0.000 1.034 55 G HN 0.391 nan 8.290 nan 0.000 0.512 56 E N 0.116 120.312 120.200 -0.007 0.000 2.558 56 E HA -0.035 4.315 4.350 -0.001 0.000 0.255 56 E C 0.177 176.776 176.600 -0.001 0.000 0.968 56 E CA -0.263 56.137 56.400 0.000 0.000 0.939 56 E CB 0.385 30.090 29.700 0.009 0.000 0.921 56 E HN 0.117 nan 8.360 nan 0.000 0.477 57 R N 3.217 123.716 120.500 -0.001 0.000 2.522 57 R HA 0.079 4.419 4.340 -0.001 0.000 0.284 57 R C -0.073 176.231 176.300 0.006 0.000 1.032 57 R CA 0.017 56.116 56.100 -0.002 0.000 1.049 57 R CB -0.525 29.774 30.300 -0.002 0.000 0.956 57 R HN 0.647 nan 8.270 nan 0.000 0.422 58 C N -1.094 118.210 119.300 0.007 0.000 3.323 58 C HA 0.817 5.276 4.460 -0.001 0.000 0.324 58 C C -0.670 174.332 174.990 0.020 0.000 1.428 58 C CA -0.943 58.087 59.018 0.019 0.000 1.368 58 C CB 1.590 29.346 27.740 0.027 0.000 1.731 58 C HN 0.437 nan 8.230 nan 0.000 0.455 59 V N 1.265 121.200 119.914 0.036 0.000 2.686 59 V HA 0.736 4.856 4.120 -0.001 0.000 0.306 59 V C 0.485 176.623 176.094 0.073 0.000 1.065 59 V CA 0.010 62.334 62.300 0.040 0.000 0.894 59 V CB 1.573 33.420 31.823 0.039 0.000 1.004 59 V HN 1.473 nan 8.190 nan 0.000 0.424 60 A N 3.489 126.355 122.820 0.077 0.000 2.409 60 A HA 0.783 5.103 4.320 -0.001 0.000 0.267 60 A C 0.415 178.168 177.584 0.282 0.000 1.127 60 A CA 0.293 52.427 52.037 0.162 0.000 0.795 60 A CB 0.388 19.433 19.000 0.075 0.000 1.061 60 A HN 1.441 nan 8.150 nan 0.000 0.502 61 A N 2.506 125.505 122.820 0.298 0.000 2.305 61 A HA 0.586 4.906 4.320 -0.001 0.000 0.322 61 A C -0.232 177.471 177.584 0.199 0.000 1.187 61 A CA -0.626 51.556 52.037 0.242 0.000 0.825 61 A CB 0.505 19.583 19.000 0.130 0.000 1.164 61 A HN 1.369 nan 8.150 nan 0.000 0.498 62 L N 2.854 124.091 121.223 0.023 0.000 2.500 62 L HA 0.416 4.755 4.340 -0.001 0.000 0.272 62 L C 1.028 177.796 176.870 -0.170 0.000 1.149 62 L CA 1.103 55.706 54.840 -0.395 0.000 0.897 62 L CB 0.650 42.528 42.059 -0.301 0.000 1.178 62 L HN 0.794 nan 8.230 nan 0.000 0.473 63 A N 5.963 128.691 122.820 -0.153 0.000 2.035 63 A HA 0.292 4.612 4.320 -0.001 0.000 0.208 63 A C 0.993 178.566 177.584 -0.018 0.000 1.206 63 A CA 0.205 52.224 52.037 -0.029 0.000 0.773 63 A CB 0.115 19.140 19.000 0.042 0.000 0.878 63 A HN 0.690 nan 8.150 nan 0.000 0.469 64 R N -0.942 119.559 120.500 0.001 0.000 2.604 64 R HA 0.524 4.864 4.340 -0.001 0.000 0.270 64 R C -2.369 173.983 176.300 0.088 0.000 1.052 64 R CA -0.367 55.769 56.100 0.060 0.000 0.902 64 R CB 1.948 32.306 30.300 0.096 0.000 1.233 64 R HN 0.010 nan 8.270 nan 0.000 0.455 65 V N 3.898 123.855 119.914 0.071 0.000 2.384 65 V HA 0.336 4.455 4.120 -0.001 0.000 0.287 65 V C -0.023 176.131 176.094 0.101 0.000 1.020 65 V CA -0.842 61.504 62.300 0.078 0.000 0.850 65 V CB 1.525 33.379 31.823 0.052 0.000 0.987 65 V HN 0.719 nan 8.190 nan 0.000 0.436 66 E N 3.464 123.739 120.200 0.125 0.000 2.371 66 E HA 0.251 4.601 4.350 -0.001 0.000 0.257 66 E C 0.212 176.846 176.600 0.057 0.000 1.134 66 E CA -0.532 55.934 56.400 0.109 0.000 0.919 66 E CB 0.725 30.507 29.700 0.137 0.000 1.025 66 E HN 0.636 nan 8.360 nan 0.000 0.438 67 R N 0.060 120.586 120.500 0.043 0.000 2.640 67 R HA 0.166 4.505 4.340 -0.001 0.000 0.270 67 R C 0.247 176.544 176.300 -0.004 0.000 1.024 67 R CA 0.167 56.283 56.100 0.026 0.000 1.085 67 R CB -0.024 30.288 30.300 0.022 0.000 0.963 67 R HN 0.291 nan 8.270 nan 0.000 0.426 68 T N 0.951 115.496 114.554 -0.015 0.000 2.993 68 T HA 0.187 4.537 4.350 -0.001 0.000 0.312 68 T C -1.613 173.024 174.700 -0.105 0.000 1.115 68 T CA -0.922 61.115 62.100 -0.105 0.000 1.027 68 T CB 1.469 70.228 68.868 -0.182 0.000 1.116 68 T HN 0.604 nan 8.240 nan 0.000 0.464 69 D N 2.997 123.300 120.400 -0.161 0.000 2.217 69 D HA 0.371 5.011 4.640 -0.001 0.000 0.243 69 D C -0.666 175.508 176.300 -0.210 0.000 1.054 69 D CA -0.123 53.829 54.000 -0.080 0.000 0.838 69 D CB 1.067 41.845 40.800 -0.037 0.000 1.162 69 D HN 0.425 nan 8.370 nan 0.000 0.472 70 F N 1.853 121.804 119.950 0.001 0.000 2.404 70 F HA 0.188 4.715 4.527 -0.001 0.000 0.358 70 F C 1.583 177.383 175.800 0.002 0.000 1.120 70 F CA -0.520 57.481 58.000 0.003 0.000 1.144 70 F CB 0.907 39.913 39.000 0.010 0.000 1.133 70 F HN 0.191 nan 8.300 nan 0.000 0.495 71 L N 1.617 122.898 121.223 0.097 0.000 2.298 71 L HA 0.145 4.484 4.340 -0.001 0.000 0.209 71 L C 0.443 177.353 176.870 0.067 0.000 1.084 71 L CA 0.234 55.107 54.840 0.055 0.000 0.816 71 L CB -0.289 41.775 42.059 0.007 0.000 0.967 71 L HN 0.601 nan 8.230 nan 0.000 0.460 72 S N -1.125 114.629 115.700 0.090 0.000 2.533 72 S HA 0.613 5.083 4.470 -0.001 0.000 0.271 72 S C -2.856 171.794 174.600 0.085 0.000 1.143 72 S CA -1.174 57.068 58.200 0.070 0.000 0.891 72 S CB 1.906 65.135 63.200 0.049 0.000 1.105 72 S HN -0.164 nan 8.310 nan 0.000 0.468 73 P HA 0.424 nan 4.420 nan 0.000 0.276 73 P C -1.039 176.286 177.300 0.041 0.000 1.261 73 P CA -0.596 62.528 63.100 0.041 0.000 0.800 73 P CB 0.681 32.390 31.700 0.015 0.000 1.066 74 M N 0.189 119.806 119.600 0.028 0.000 2.530 74 M HA 0.435 4.915 4.480 -0.001 0.000 0.307 74 M C -1.447 174.853 176.300 -0.000 0.000 1.161 74 M CA -0.457 54.859 55.300 0.027 0.000 0.903 74 M CB 1.796 34.422 32.600 0.045 0.000 1.711 74 M HN 0.367 nan 8.290 nan 0.000 0.451 75 C N 2.615 121.917 119.300 0.002 0.000 2.667 75 C HA 0.577 5.037 4.460 -0.001 0.000 0.323 75 C C 0.119 175.103 174.990 -0.010 0.000 1.214 75 C CA -1.143 57.867 59.018 -0.012 0.000 1.721 75 C CB 1.243 28.979 27.740 -0.007 0.000 2.275 75 C HN 0.840 nan 8.230 nan 0.000 0.491 76 I N 2.320 122.878 120.570 -0.019 0.000 2.906 76 I HA 0.240 4.409 4.170 -0.001 0.000 0.302 76 I C 1.477 177.592 176.117 -0.003 0.000 1.220 76 I CA 2.165 63.458 61.300 -0.013 0.000 1.441 76 I CB -0.191 37.800 38.000 -0.016 0.000 1.336 76 I HN 1.128 nan 8.210 nan 0.000 0.565 77 G N 3.941 112.742 108.800 0.001 0.000 2.241 77 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.244 77 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.244 77 G C 0.180 175.087 174.900 0.012 0.000 0.998 77 G CA -0.254 44.849 45.100 0.005 0.000 0.621 77 G HN 0.651 nan 8.290 nan 0.000 0.519 78 E N -0.037 120.173 120.200 0.016 0.000 2.374 78 E HA 0.470 4.820 4.350 -0.001 0.000 0.260 78 E C -0.046 176.572 176.600 0.030 0.000 1.101 78 E CA -0.331 56.087 56.400 0.030 0.000 0.907 78 E CB 1.792 31.513 29.700 0.036 0.000 1.014 78 E HN 0.131 nan 8.360 nan 0.000 0.427 79 V N 1.804 121.748 119.914 0.050 0.000 2.370 79 V HA 0.340 4.460 4.120 -0.001 0.000 0.279 79 V C -0.001 176.123 176.094 0.051 0.000 1.029 79 V CA -0.681 61.627 62.300 0.013 0.000 0.870 79 V CB 1.171 32.986 31.823 -0.014 0.000 0.984 79 V HN 0.722 nan 8.190 nan 0.000 0.451 80 A N 4.119 126.937 122.820 -0.002 0.000 2.320 80 A HA 0.604 4.924 4.320 -0.001 0.000 0.287 80 A C -0.442 177.120 177.584 -0.037 0.000 1.181 80 A CA -0.216 51.847 52.037 0.044 0.000 0.831 80 A CB -0.254 18.771 19.000 0.042 0.000 1.102 80 A HN 0.940 nan 8.150 nan 0.000 0.513 81 H N 0.790 119.882 119.070 0.036 0.000 2.504 81 H HA 0.523 5.078 4.556 -0.001 0.000 0.322 81 H C -0.670 174.682 175.328 0.040 0.000 1.055 81 H CA -0.250 55.817 56.048 0.031 0.000 1.231 81 H CB 1.577 31.354 29.762 0.026 0.000 1.417 81 H HN 0.339 nan 8.280 nan 0.000 0.472 82 V N 3.419 123.405 119.914 0.120 0.000 2.444 82 V HA 0.431 4.551 4.120 -0.001 0.000 0.294 82 V C -0.445 175.696 176.094 0.078 0.000 1.022 82 V CA -0.765 61.593 62.300 0.096 0.000 0.850 82 V CB 1.393 33.257 31.823 0.068 0.000 0.992 82 V HN 0.913 nan 8.190 nan 0.000 0.426 83 S N 3.472 119.221 115.700 0.082 0.000 2.526 83 S HA 0.956 5.426 4.470 -0.001 0.000 0.293 83 S C -0.490 174.135 174.600 0.042 0.000 1.092 83 S CA -0.467 57.758 58.200 0.042 0.000 0.980 83 S CB 2.232 65.437 63.200 0.009 0.000 1.048 83 S HN 1.280 nan 8.310 nan 0.000 0.483 84 A N 1.433 124.258 122.820 0.009 0.000 2.413 84 A HA 0.880 5.199 4.320 -0.001 0.000 0.307 84 A C -0.664 176.901 177.584 -0.031 0.000 1.087 84 A CA -0.690 51.350 52.037 0.005 0.000 0.750 84 A CB 1.628 20.625 19.000 -0.005 0.000 1.296 84 A HN 0.947 nan 8.150 nan 0.000 0.423 85 E N 1.618 121.797 120.200 -0.035 0.000 2.304 85 E HA 0.474 4.823 4.350 -0.001 0.000 0.277 85 E C -1.571 174.977 176.600 -0.085 0.000 0.898 85 E CA -0.555 55.805 56.400 -0.066 0.000 0.764 85 E CB 1.391 31.052 29.700 -0.065 0.000 1.216 85 E HN 0.615 nan 8.360 nan 0.000 0.419 86 I N 3.941 124.432 120.570 -0.132 0.000 2.452 86 I HA 0.068 4.237 4.170 -0.001 0.000 0.287 86 I C 1.283 177.308 176.117 -0.155 0.000 1.079 86 I CA 0.324 61.517 61.300 -0.179 0.000 1.387 86 I CB 1.024 38.848 38.000 -0.294 0.000 1.404 86 I HN 0.662 nan 8.210 nan 0.000 0.522 87 T N 2.421 116.916 114.554 -0.099 0.000 2.985 87 T HA 0.164 4.514 4.350 -0.001 0.000 0.254 87 T C -0.158 174.660 174.700 0.197 0.000 1.021 87 T CA -0.110 61.999 62.100 0.014 0.000 0.957 87 T CB 0.137 69.014 68.868 0.016 0.000 1.047 87 T HN 0.454 nan 8.240 nan 0.000 0.511 88 Y N 1.624 121.882 120.300 -0.070 0.000 2.565 88 Y HA 0.468 5.018 4.550 -0.001 0.000 0.330 88 Y C -1.541 174.342 175.900 -0.029 0.000 1.150 88 Y CA -1.038 57.096 58.100 0.056 0.000 1.055 88 Y CB 1.753 40.258 38.460 0.075 0.000 1.337 88 Y HN 0.225 nan 8.280 nan 0.000 0.457 89 T N 0.932 115.104 114.554 -0.638 0.000 2.886 89 T HA 0.745 5.094 4.350 -0.001 0.000 0.292 89 T C -0.393 173.890 174.700 -0.696 0.000 1.012 89 T CA -0.239 61.602 62.100 -0.431 0.000 0.982 89 T CB 1.445 70.173 68.868 -0.234 0.000 1.018 89 T HN 0.842 nan 8.240 nan 0.000 0.451 90 S N 2.193 117.726 115.700 -0.278 0.000 2.677 90 S HA 0.459 4.929 4.470 -0.001 0.000 0.290 90 S C 1.303 175.794 174.600 -0.182 0.000 1.124 90 S CA -0.893 57.112 58.200 -0.325 0.000 1.017 90 S CB 1.197 64.133 63.200 -0.440 0.000 1.215 90 S HN 0.862 nan 8.310 nan 0.000 0.524 91 K N -0.257 120.042 120.400 -0.167 0.000 2.057 91 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 91 K C 0.762 177.097 176.600 -0.441 0.000 1.049 91 K CA 1.488 57.598 56.287 -0.297 0.000 0.931 91 K CB -0.227 32.081 32.500 -0.320 0.000 0.714 91 K HN 0.714 nan 8.250 nan 0.000 0.440 92 H N -1.236 117.883 119.070 0.082 0.000 2.767 92 H HA 0.176 4.732 4.556 -0.001 0.000 0.260 92 H C -0.392 175.031 175.328 0.158 0.000 1.172 92 H CA 0.048 56.159 56.048 0.105 0.000 1.048 92 H CB 0.820 30.641 29.762 0.098 0.000 1.697 92 H HN 0.122 nan 8.280 nan 0.000 0.606 93 S N 0.153 116.017 115.700 0.273 0.000 2.588 93 S HA 0.619 5.089 4.470 -0.001 0.000 0.275 93 S C -0.779 174.026 174.600 0.341 0.000 1.130 93 S CA -0.670 57.750 58.200 0.366 0.000 0.855 93 S CB 2.796 66.300 63.200 0.506 0.000 1.116 93 S HN -0.075 nan 8.310 nan 0.000 0.472 94 V N 1.691 121.823 119.914 0.363 0.000 2.487 94 V HA 0.542 4.661 4.120 -0.001 0.000 0.298 94 V C -0.261 175.859 176.094 0.044 0.000 1.028 94 V CA -0.587 61.818 62.300 0.175 0.000 0.860 94 V CB 1.461 33.366 31.823 0.136 0.000 0.991 94 V HN 1.001 nan 8.190 nan 0.000 0.427 95 E N 3.489 123.509 120.200 -0.300 0.000 2.174 95 E HA 0.611 4.960 4.350 -0.001 0.000 0.282 95 E C -1.588 174.802 176.600 -0.350 0.000 0.992 95 E CA -0.364 55.566 56.400 -0.782 0.000 0.803 95 E CB 1.807 30.782 29.700 -1.207 0.000 1.090 95 E HN 0.506 nan 8.360 nan 0.000 0.396 96 V N 4.660 124.421 119.914 -0.255 0.000 2.540 96 V HA 0.251 4.371 4.120 -0.001 0.000 0.302 96 V C -0.514 175.533 176.094 -0.077 0.000 1.035 96 V CA -0.837 61.403 62.300 -0.100 0.000 0.873 96 V CB 1.767 33.599 31.823 0.015 0.000 0.992 96 V HN 0.722 nan 8.190 nan 0.000 0.428 97 Q N 2.708 122.485 119.800 -0.037 0.000 2.271 97 Q HA 0.701 5.041 4.340 -0.001 0.000 0.258 97 Q C -1.181 174.874 176.000 0.091 0.000 0.936 97 Q CA -0.527 55.289 55.803 0.021 0.000 0.909 97 Q CB 2.514 31.285 28.738 0.055 0.000 1.253 97 Q HN 0.607 nan 8.270 nan 0.000 0.440 98 V N 2.775 122.744 119.914 0.091 0.000 2.540 98 V HA 0.352 4.472 4.120 -0.001 0.000 0.302 98 V C -0.558 175.615 176.094 0.131 0.000 1.035 98 V CA -0.801 61.572 62.300 0.120 0.000 0.873 98 V CB 1.628 33.492 31.823 0.069 0.000 0.992 98 V HN 0.772 nan 8.190 nan 0.000 0.428 99 H N 2.502 121.565 119.070 -0.012 0.000 2.466 99 H HA 0.634 5.189 4.556 -0.001 0.000 0.338 99 H C -1.182 174.151 175.328 0.009 0.000 1.091 99 H CA -0.650 55.390 56.048 -0.014 0.000 1.207 99 H CB 2.534 32.288 29.762 -0.013 0.000 1.466 99 H HN 0.402 nan 8.280 nan 0.000 0.493 100 V N 4.920 124.883 119.914 0.083 0.000 2.448 100 V HA 0.268 4.387 4.120 -0.001 0.000 0.295 100 V C -0.022 176.127 176.094 0.091 0.000 1.025 100 V CA -0.544 61.811 62.300 0.092 0.000 0.859 100 V CB 1.910 33.781 31.823 0.079 0.000 0.988 100 V HN 0.701 nan 8.190 nan 0.000 0.431 101 M N 4.340 124.013 119.600 0.121 0.000 2.393 101 M HA 0.564 5.043 4.480 -0.001 0.000 0.316 101 M C -0.213 176.171 176.300 0.139 0.000 1.087 101 M CA -0.375 54.981 55.300 0.093 0.000 0.937 101 M CB 2.271 34.892 32.600 0.036 0.000 1.668 101 M HN 0.768 nan 8.290 nan 0.000 0.438 102 S N 2.973 118.734 115.700 0.103 0.000 2.508 102 S HA 0.494 4.964 4.470 -0.001 0.000 0.284 102 S C -0.784 173.876 174.600 0.101 0.000 1.192 102 S CA -0.700 57.571 58.200 0.118 0.000 1.070 102 S CB 1.652 64.901 63.200 0.082 0.000 1.004 102 S HN 0.784 nan 8.310 nan 0.000 0.493 103 E N 2.149 122.439 120.200 0.150 0.000 2.218 103 E HA 0.191 4.541 4.350 -0.001 0.000 0.263 103 E C -1.255 175.399 176.600 0.089 0.000 0.879 103 E CA -0.625 55.841 56.400 0.110 0.000 0.762 103 E CB 0.956 30.769 29.700 0.188 0.000 1.166 103 E HN 0.708 nan 8.360 nan 0.000 0.415 104 N N 5.578 124.309 118.700 0.053 0.000 2.406 104 N HA 0.087 4.826 4.740 -0.001 0.000 0.251 104 N C 0.932 176.464 175.510 0.038 0.000 1.069 104 N CA -0.133 52.941 53.050 0.040 0.000 0.947 104 N CB 0.663 39.166 38.487 0.026 0.000 1.111 104 N HN 0.668 nan 8.380 nan 0.000 0.497 105 I N 1.298 121.892 120.570 0.040 0.000 3.564 105 I HA 0.004 4.174 4.170 -0.001 0.000 0.294 105 I C 0.873 177.004 176.117 0.023 0.000 1.289 105 I CA 0.207 61.528 61.300 0.036 0.000 1.325 105 I CB 0.141 38.165 38.000 0.039 0.000 1.039 105 I HN 0.333 nan 8.210 nan 0.000 0.474 106 L N 1.165 122.399 121.223 0.019 0.000 2.145 106 L HA 0.004 4.343 4.340 -0.001 0.000 0.201 106 L C 2.793 179.670 176.870 0.012 0.000 1.075 106 L CA 1.580 56.428 54.840 0.013 0.000 0.773 106 L CB -0.828 41.238 42.059 0.011 0.000 0.936 106 L HN 0.404 nan 8.230 nan 0.000 0.451 107 T N -3.779 110.782 114.554 0.012 0.000 3.035 107 T HA 0.198 4.547 4.350 -0.001 0.000 0.259 107 T C 1.552 176.258 174.700 0.009 0.000 1.078 107 T CA 0.778 62.884 62.100 0.010 0.000 1.132 107 T CB 0.648 69.522 68.868 0.009 0.000 0.900 107 T HN 0.470 nan 8.240 nan 0.000 0.480 108 G N 0.944 109.752 108.800 0.012 0.000 2.217 108 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.246 108 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.246 108 G C 0.295 175.198 174.900 0.005 0.000 0.990 108 G CA 0.121 45.226 45.100 0.009 0.000 0.627 108 G HN 0.749 nan 8.290 nan 0.000 0.522 109 T N 2.257 116.815 114.554 0.007 0.000 2.902 109 T HA 0.438 4.788 4.350 -0.001 0.000 0.301 109 T C 0.291 174.993 174.700 0.004 0.000 1.012 109 T CA 0.607 62.709 62.100 0.005 0.000 1.151 109 T CB 0.975 69.848 68.868 0.008 0.000 0.946 109 T HN 0.423 nan 8.240 nan 0.000 0.542 110 K N 3.078 123.473 120.400 -0.007 0.000 2.270 110 K HA 0.539 4.858 4.320 -0.001 0.000 0.255 110 K C -0.416 176.182 176.600 -0.005 0.000 0.936 110 K CA -0.879 55.398 56.287 -0.016 0.000 0.809 110 K CB 1.950 34.418 32.500 -0.053 0.000 1.131 110 K HN 0.443 nan 8.250 nan 0.000 0.427 111 K N 1.922 122.326 120.400 0.007 0.000 2.464 111 K HA 0.312 4.632 4.320 -0.001 0.000 0.253 111 K C -1.291 175.323 176.600 0.023 0.000 0.933 111 K CA -1.128 55.168 56.287 0.015 0.000 0.801 111 K CB 2.014 34.529 32.500 0.024 0.000 1.271 111 K HN 0.259 nan 8.250 nan 0.000 0.430 112 L N 2.532 123.766 121.223 0.019 0.000 2.369 112 L HA 0.119 4.458 4.340 -0.001 0.000 0.279 112 L C 0.637 177.518 176.870 0.018 0.000 1.108 112 L CA 0.972 55.824 54.840 0.020 0.000 0.852 112 L CB 0.682 42.747 42.059 0.010 0.000 1.169 112 L HN 0.717 nan 8.230 nan 0.000 0.452 113 T N 4.009 118.582 114.554 0.031 0.000 2.852 113 T HA 0.061 4.410 4.350 -0.001 0.000 0.256 113 T C 0.638 175.324 174.700 -0.024 0.000 1.038 113 T CA 0.800 62.934 62.100 0.057 0.000 1.141 113 T CB -0.176 68.760 68.868 0.114 0.000 0.869 113 T HN 0.692 nan 8.240 nan 0.000 0.439 114 N N 0.435 119.067 118.700 -0.114 0.000 2.555 114 N HA 0.177 4.916 4.740 -0.001 0.000 0.265 114 N C -2.261 173.080 175.510 -0.281 0.000 1.135 114 N CA -0.394 52.470 53.050 -0.309 0.000 0.925 114 N CB 1.676 39.843 38.487 -0.534 0.000 1.662 114 N HN 0.036 nan 8.380 nan 0.000 0.489 115 K N 1.480 121.673 120.400 -0.344 0.000 2.376 115 K HA 0.735 5.054 4.320 -0.001 0.000 0.257 115 K C -1.156 175.272 176.600 -0.287 0.000 0.939 115 K CA -0.685 55.359 56.287 -0.406 0.000 0.809 115 K CB 2.027 34.228 32.500 -0.498 0.000 1.121 115 K HN 0.564 nan 8.250 nan 0.000 0.425 116 A N 1.935 124.633 122.820 -0.204 0.000 2.414 116 A HA 0.635 4.955 4.320 -0.001 0.000 0.306 116 A C -0.833 176.715 177.584 -0.060 0.000 1.054 116 A CA -0.644 51.321 52.037 -0.120 0.000 0.724 116 A CB 1.653 20.600 19.000 -0.089 0.000 1.267 116 A HN 0.530 nan 8.150 nan 0.000 0.418 117 T N 2.374 116.907 114.554 -0.034 0.000 2.823 117 T HA 0.647 4.997 4.350 -0.001 0.000 0.279 117 T C -0.459 174.234 174.700 -0.011 0.000 0.998 117 T CA -0.117 61.960 62.100 -0.038 0.000 0.994 117 T CB 0.536 69.383 68.868 -0.034 0.000 0.960 117 T HN 0.475 nan 8.240 nan 0.000 0.448 118 L N 1.839 123.026 121.223 -0.059 0.000 2.354 118 L HA 0.696 5.035 4.340 -0.001 0.000 0.264 118 L C -1.331 175.455 176.870 -0.139 0.000 1.008 118 L CA -1.073 53.759 54.840 -0.013 0.000 0.819 118 L CB 2.118 44.224 42.059 0.077 0.000 1.339 118 L HN 0.617 nan 8.230 nan 0.000 0.420 119 W N 0.613 121.889 121.300 -0.040 0.000 2.532 119 W HA 0.592 5.251 4.660 -0.000 0.000 0.321 119 W C -0.871 175.566 176.519 -0.137 0.000 1.037 119 W CA -0.248 57.114 57.345 0.028 0.000 1.220 119 W CB 1.121 30.616 29.460 0.059 0.000 1.361 119 W HN 0.180 nan 8.180 nan 0.000 0.468 120 Y N 1.415 121.880 120.300 0.274 0.000 2.509 120 Y HA 0.705 5.254 4.550 -0.000 0.000 0.341 120 Y C -0.110 175.919 175.900 0.215 0.000 1.038 120 Y CA -1.316 56.902 58.100 0.197 0.000 1.089 120 Y CB 1.773 40.306 38.460 0.121 0.000 1.241 120 Y HN -0.033 nan 8.280 nan 0.000 0.468 121 V N 4.059 124.165 119.914 0.319 0.000 2.531 121 V HA 0.389 4.509 4.120 -0.001 0.000 0.301 121 V C -2.478 173.739 176.094 0.204 0.000 1.034 121 V CA -2.231 60.215 62.300 0.243 0.000 0.865 121 V CB 1.924 33.855 31.823 0.180 0.000 0.995 121 V HN 0.538 nan 8.190 nan 0.000 0.424 122 P HA 0.365 nan 4.420 nan 0.000 0.281 122 P C -1.137 176.225 177.300 0.103 0.000 1.252 122 P CA -0.088 63.089 63.100 0.128 0.000 0.778 122 P CB 1.059 32.822 31.700 0.105 0.000 0.895 123 L N 1.930 123.203 121.223 0.084 0.000 2.362 123 L HA 0.342 4.682 4.340 -0.001 0.000 0.275 123 L C 0.942 177.840 176.870 0.047 0.000 0.998 123 L CA -0.954 53.923 54.840 0.062 0.000 0.820 123 L CB 1.953 44.048 42.059 0.059 0.000 1.270 123 L HN 0.348 nan 8.230 nan 0.000 0.415 124 S N 1.925 117.648 115.700 0.038 0.000 2.552 124 S HA 0.120 4.590 4.470 -0.001 0.000 0.289 124 S C 1.211 175.825 174.600 0.024 0.000 1.304 124 S CA -0.308 57.909 58.200 0.028 0.000 1.063 124 S CB 0.469 63.683 63.200 0.024 0.000 0.848 124 S HN 0.578 nan 8.310 nan 0.000 0.499 125 L N 3.995 125.230 121.223 0.020 0.000 2.109 125 L HA -0.029 4.311 4.340 -0.001 0.000 0.207 125 L C 2.507 179.386 176.870 0.014 0.000 1.086 125 L CA 1.523 56.373 54.840 0.017 0.000 0.760 125 L CB -0.373 41.694 42.059 0.013 0.000 0.910 125 L HN 0.743 nan 8.230 nan 0.000 0.437 126 K N -0.114 120.293 120.400 0.012 0.000 2.128 126 K HA 0.005 4.325 4.320 -0.001 0.000 0.202 126 K C 0.450 177.056 176.600 0.011 0.000 1.050 126 K CA 0.592 56.885 56.287 0.010 0.000 0.966 126 K CB 0.345 32.850 32.500 0.008 0.000 0.759 126 K HN 0.156 nan 8.250 nan 0.000 0.454 127 N N 1.915 120.623 118.700 0.013 0.000 2.527 127 N HA 0.110 4.849 4.740 -0.001 0.000 0.236 127 N C -1.223 174.295 175.510 0.014 0.000 0.999 127 N CA -0.278 52.779 53.050 0.012 0.000 0.935 127 N CB 1.852 40.346 38.487 0.012 0.000 1.132 127 N HN -0.096 nan 8.380 nan 0.000 0.511 128 V N 3.395 123.316 119.914 0.012 0.000 2.506 128 V HA -0.102 4.018 4.120 -0.001 0.000 0.296 128 V C 0.732 176.834 176.094 0.013 0.000 1.004 128 V CA 0.613 62.921 62.300 0.014 0.000 1.150 128 V CB -0.334 31.496 31.823 0.011 0.000 0.911 128 V HN 0.716 nan 8.190 nan 0.000 0.476 129 D N 1.585 121.995 120.400 0.017 0.000 3.076 129 D HA -0.178 4.461 4.640 -0.001 0.000 0.218 129 D C 0.595 176.902 176.300 0.013 0.000 1.156 129 D CA 1.300 55.310 54.000 0.017 0.000 0.921 129 D CB -0.404 40.403 40.800 0.011 0.000 1.113 129 D HN 0.801 nan 8.370 nan 0.000 0.418 130 K N 1.436 121.845 120.400 0.015 0.000 2.349 130 K HA 0.292 4.612 4.320 -0.001 0.000 0.289 130 K C -0.051 176.562 176.600 0.022 0.000 1.064 130 K CA -0.293 56.002 56.287 0.012 0.000 0.947 130 K CB 0.763 33.272 32.500 0.015 0.000 1.007 130 K HN -0.175 nan 8.250 nan 0.000 0.478 131 V N 6.749 126.668 119.914 0.007 0.000 2.555 131 V HA 0.137 4.257 4.120 -0.001 0.000 0.286 131 V C 0.452 176.588 176.094 0.070 0.000 1.044 131 V CA -0.282 62.032 62.300 0.023 0.000 1.026 131 V CB 0.684 32.477 31.823 -0.050 0.000 0.981 131 V HN 0.684 nan 8.190 nan 0.000 0.480 132 L N 3.844 125.146 121.223 0.131 0.000 2.332 132 L HA 0.559 4.899 4.340 -0.001 0.000 0.269 132 L C 0.357 177.379 176.870 0.253 0.000 1.016 132 L CA -0.831 54.104 54.840 0.159 0.000 0.809 132 L CB 1.492 43.602 42.059 0.086 0.000 1.280 132 L HN 0.559 nan 8.230 nan 0.000 0.447 133 E N 0.429 120.723 120.200 0.157 0.000 2.373 133 E HA 0.212 4.562 4.350 -0.001 0.000 0.267 133 E C -1.036 175.556 176.600 -0.013 0.000 1.032 133 E CA -0.395 56.008 56.400 0.005 0.000 0.889 133 E CB 1.672 31.339 29.700 -0.055 0.000 0.984 133 E HN 0.169 nan 8.360 nan 0.000 0.425 134 V N 5.529 125.418 119.914 -0.042 0.000 2.407 134 V HA 0.180 4.300 4.120 -0.001 0.000 0.278 134 V C -2.039 174.037 176.094 -0.031 0.000 1.037 134 V CA -1.917 60.383 62.300 0.001 0.000 0.900 134 V CB 1.008 32.875 31.823 0.074 0.000 0.983 134 V HN 0.606 nan 8.190 nan 0.000 0.459 135 P HA 0.144 nan 4.420 nan 0.000 0.267 135 P C -2.513 174.822 177.300 0.059 0.000 1.200 135 P CA -0.793 62.247 63.100 -0.099 0.000 0.772 135 P CB -0.169 31.350 31.700 -0.301 0.000 0.855 136 P HA 0.169 nan 4.420 nan 0.000 0.274 136 P C -0.329 176.978 177.300 0.011 0.000 1.237 136 P CA -0.013 63.085 63.100 -0.002 0.000 0.793 136 P CB 0.537 32.226 31.700 -0.020 0.000 0.977 137 I N -1.375 119.112 120.570 -0.138 0.000 2.822 137 I HA 0.617 4.787 4.170 -0.001 0.000 0.312 137 I C -0.458 175.453 176.117 -0.344 0.000 1.011 137 I CA -1.408 59.725 61.300 -0.279 0.000 1.105 137 I CB 1.945 39.638 38.000 -0.512 0.000 1.291 137 I HN 0.015 nan 8.210 nan 0.000 0.474 138 V N 4.228 123.952 119.914 -0.317 0.000 2.472 138 V HA 0.415 4.535 4.120 -0.001 0.000 0.290 138 V C -1.047 174.841 176.094 -0.343 0.000 1.037 138 V CA -0.292 61.879 62.300 -0.214 0.000 0.908 138 V CB 1.276 33.049 31.823 -0.084 0.000 0.985 138 V HN 0.592 nan 8.190 nan 0.000 0.454 139 Y N 6.210 126.499 120.300 -0.018 0.000 2.320 139 Y HA 0.344 4.894 4.550 -0.000 0.000 0.334 139 Y C 0.972 176.869 175.900 -0.006 0.000 1.055 139 Y CA -0.849 57.247 58.100 -0.008 0.000 1.143 139 Y CB 1.360 39.826 38.460 0.011 0.000 1.193 139 Y HN 0.418 nan 8.280 nan 0.000 0.477 140 L N 2.182 123.468 121.223 0.106 0.000 2.012 140 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 140 L C 0.768 177.684 176.870 0.077 0.000 1.073 140 L CA 1.877 56.754 54.840 0.063 0.000 0.748 140 L CB -0.670 41.410 42.059 0.035 0.000 0.891 140 L HN 0.626 nan 8.230 nan 0.000 0.431 141 R N -0.799 119.763 120.500 0.103 0.000 2.686 141 R HA 0.227 4.567 4.340 -0.001 0.000 0.286 141 R C 0.856 177.203 176.300 0.077 0.000 0.969 141 R CA -0.665 55.479 56.100 0.073 0.000 0.898 141 R CB 1.526 31.855 30.300 0.048 0.000 1.183 141 R HN -0.030 nan 8.270 nan 0.000 0.456 142 Q N 1.646 121.469 119.800 0.038 0.000 2.369 142 Q HA -0.158 4.181 4.340 -0.001 0.000 0.206 142 Q C 1.361 177.329 176.000 -0.054 0.000 0.963 142 Q CA 1.309 57.105 55.803 -0.012 0.000 0.894 142 Q CB 0.205 28.940 28.738 -0.006 0.000 0.965 142 Q HN 0.733 nan 8.270 nan 0.000 0.475 143 E N 0.308 120.495 120.200 -0.021 0.000 2.118 143 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 143 E C 1.631 178.208 176.600 -0.038 0.000 0.992 143 E CA 1.126 57.511 56.400 -0.024 0.000 0.804 143 E CB -0.206 29.492 29.700 -0.004 0.000 0.741 143 E HN 0.389 nan 8.360 nan 0.000 0.458 144 Q N 0.672 120.461 119.800 -0.019 0.000 2.119 144 Q HA -0.179 4.161 4.340 -0.001 0.000 0.201 144 Q C 2.181 178.106 176.000 -0.124 0.000 0.972 144 Q CA 1.578 57.389 55.803 0.012 0.000 0.847 144 Q CB -0.092 28.738 28.738 0.154 0.000 0.903 144 Q HN 0.454 nan 8.270 nan 0.000 0.433 145 E N 0.820 120.746 120.200 -0.458 0.000 2.077 145 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 145 E C 1.856 178.307 176.600 -0.249 0.000 0.989 145 E CA 1.183 57.111 56.400 -0.786 0.000 0.800 145 E CB 0.136 29.234 29.700 -1.003 0.000 0.746 145 E HN 0.139 nan 8.360 nan 0.000 0.452 146 E N 1.000 121.100 120.200 -0.165 0.000 2.077 146 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 146 E C 1.723 178.272 176.600 -0.084 0.000 0.989 146 E CA 1.729 58.076 56.400 -0.088 0.000 0.800 146 E CB -0.082 29.583 29.700 -0.058 0.000 0.746 146 E HN 0.358 nan 8.360 nan 0.000 0.452 147 E N -0.777 119.379 120.200 -0.073 0.000 2.077 147 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 147 E C 2.022 178.565 176.600 -0.095 0.000 0.989 147 E CA 1.049 57.416 56.400 -0.055 0.000 0.800 147 E CB -0.371 29.316 29.700 -0.021 0.000 0.746 147 E HN 0.426 nan 8.360 nan 0.000 0.452 148 G N 1.082 109.796 108.800 -0.144 0.000 2.402 148 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.216 148 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.216 148 G C 1.533 175.917 174.900 -0.859 0.000 1.162 148 G CA 0.303 45.193 45.100 -0.349 0.000 0.777 148 G HN 0.045 nan 8.290 nan 0.000 0.539 149 R N 0.724 120.833 120.500 -0.652 0.000 2.091 149 R HA -0.054 4.286 4.340 -0.001 0.000 0.238 149 R C 2.438 178.676 176.300 -0.103 0.000 1.136 149 R CA 1.556 57.443 56.100 -0.355 0.000 0.959 149 R CB -0.286 30.003 30.300 -0.017 0.000 0.856 149 R HN 0.293 nan 8.270 nan 0.000 0.437 150 K N -0.224 120.122 120.400 -0.091 0.000 2.057 150 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 150 K C 2.305 178.892 176.600 -0.023 0.000 1.049 150 K CA 1.356 57.620 56.287 -0.038 0.000 0.931 150 K CB -0.072 32.409 32.500 -0.032 0.000 0.714 150 K HN 0.178 nan 8.250 nan 0.000 0.440 151 R N -0.407 120.084 120.500 -0.014 0.000 2.092 151 R HA -0.161 4.178 4.340 -0.001 0.000 0.231 151 R C 2.301 178.688 176.300 0.145 0.000 1.119 151 R CA 1.495 57.647 56.100 0.087 0.000 0.970 151 R CB -0.395 29.994 30.300 0.149 0.000 0.864 151 R HN 0.283 nan 8.270 nan 0.000 0.440 152 Y N 2.318 122.612 120.300 -0.010 0.000 2.114 152 Y HA -0.211 4.339 4.550 -0.001 0.000 0.284 152 Y C 2.124 177.946 175.900 -0.130 0.000 1.143 152 Y CA 1.537 59.603 58.100 -0.057 0.000 1.135 152 Y CB -0.117 38.357 38.460 0.024 0.000 0.980 152 Y HN -0.066 nan 8.280 nan 0.000 0.499 153 E N 0.545 120.621 120.200 -0.207 0.000 2.118 153 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 153 E C 2.401 178.858 176.600 -0.238 0.000 0.992 153 E CA 1.173 57.407 56.400 -0.276 0.000 0.804 153 E CB -0.718 28.931 29.700 -0.085 0.000 0.741 153 E HN 0.613 nan 8.360 nan 0.000 0.458 154 A N 1.627 124.355 122.820 -0.153 0.000 1.898 154 A HA -0.249 4.071 4.320 -0.001 0.000 0.216 154 A C 2.181 179.667 177.584 -0.163 0.000 1.181 154 A CA 2.005 53.972 52.037 -0.118 0.000 0.620 154 A CB -0.472 18.496 19.000 -0.054 0.000 0.819 154 A HN 0.307 nan 8.150 nan 0.000 0.442 155 Q N -0.524 119.135 119.800 -0.234 0.000 2.187 155 Q HA -0.004 4.336 4.340 -0.001 0.000 0.199 155 Q C 1.706 177.496 176.000 -0.350 0.000 0.957 155 Q CA 1.318 56.940 55.803 -0.301 0.000 0.857 155 Q CB -0.199 28.273 28.738 -0.444 0.000 0.929 155 Q HN 0.361 nan 8.270 nan 0.000 0.453 156 K N 0.518 120.649 120.400 -0.449 0.000 2.057 156 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 156 K C 1.979 178.430 176.600 -0.249 0.000 1.049 156 K CA 1.133 57.175 56.287 -0.407 0.000 0.931 156 K CB -0.486 31.673 32.500 -0.568 0.000 0.714 156 K HN 0.286 nan 8.250 nan 0.000 0.440 157 L N 1.899 122.994 121.223 -0.213 0.000 2.027 157 L HA -0.095 4.245 4.340 -0.001 0.000 0.206 157 L C 2.260 179.061 176.870 -0.115 0.000 1.074 157 L CA 1.804 56.560 54.840 -0.139 0.000 0.745 157 L CB -0.512 41.478 42.059 -0.115 0.000 0.898 157 L HN 0.207 nan 8.230 nan 0.000 0.433 158 E N -0.462 119.665 120.200 -0.122 0.000 2.110 158 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 158 E C 2.254 178.799 176.600 -0.092 0.000 0.988 158 E CA 1.109 57.453 56.400 -0.094 0.000 0.804 158 E CB 0.039 29.686 29.700 -0.090 0.000 0.745 158 E HN 0.525 nan 8.360 nan 0.000 0.458 159 R N 0.133 120.563 120.500 -0.117 0.000 2.090 159 R HA -0.039 4.300 4.340 -0.001 0.000 0.228 159 R C 1.556 177.807 176.300 -0.081 0.000 1.110 159 R CA 1.020 57.059 56.100 -0.102 0.000 0.973 159 R CB -0.380 29.844 30.300 -0.127 0.000 0.869 159 R HN 0.230 nan 8.270 nan 0.000 0.440 160 M N 1.387 120.936 119.600 -0.086 0.000 3.254 160 M HA 0.202 4.681 4.480 -0.001 0.000 0.257 160 M C -0.433 175.834 176.300 -0.056 0.000 1.490 160 M CA 0.227 55.487 55.300 -0.066 0.000 1.620 160 M CB 0.510 33.069 32.600 -0.068 0.000 1.157 160 M HN -0.241 nan 8.290 nan 0.000 0.541 161 E N 0.000 120.171 120.200 -0.048 0.000 2.725 161 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 161 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 161 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440