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 2hlc_1_B DATA FIRST_RESID 16 DATA SEQUENCE IINGYEAYTG LFPYQAGLDI TQRRVWcGGS LIDNKWILTA AHcHDAVSVV DATA SEQUENCE VYLGSAVQYE GXXXEAVVNS ERIISHSMFN PDTYLNDVAL IKIPXHVEYT DATA SEQUENCE DNIQPIRLPE ELNNKFENIW ATVSGWGQSN TDXXXXTVIL QYTYNLVIDN DATA SEQUENCE DRcAEYPPGI IVESTIcGDT DGKSPcFGDS GGPFVLSDXX KNLLIGVVSF DATA SEQUENCE VGAGcESGKP VGFSRVTSYM DWIQQNTGIK F 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.051 176.117 -0.110 0.000 1.063 16 I CA 0.000 61.235 61.300 -0.109 0.000 1.566 16 I CB 0.000 37.919 38.000 -0.134 0.000 1.214 17 I N 5.906 126.407 120.570 -0.115 0.000 2.365 17 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 17 I C 0.943 176.979 176.117 -0.135 0.000 1.004 17 I CA -0.043 61.194 61.300 -0.104 0.000 1.311 17 I CB 0.827 38.773 38.000 -0.089 0.000 1.401 17 I HN 0.632 nan 8.210 nan 0.000 0.491 18 N N 3.489 122.105 118.700 -0.140 0.000 2.735 18 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 18 N C 0.350 175.663 175.510 -0.327 0.000 1.083 18 N CA 0.991 53.928 53.050 -0.189 0.000 0.703 18 N CB -1.053 37.345 38.487 -0.148 0.000 1.005 18 N HN 0.928 nan 8.380 nan 0.000 0.550 19 G N -1.361 107.235 108.800 -0.340 0.000 2.557 19 G HA2 0.576 4.535 3.960 -0.000 0.000 0.302 19 G HA3 0.576 4.535 3.960 -0.000 0.000 0.302 19 G C -0.486 174.054 174.900 -0.600 0.000 1.311 19 G CA -0.457 44.327 45.100 -0.525 0.000 1.030 19 G HN 0.114 nan 8.290 nan 0.000 0.509 20 Y N -0.853 119.133 120.300 -0.523 0.000 2.453 20 Y HA 0.409 4.958 4.550 -0.000 0.000 0.326 20 Y C 0.649 176.368 175.900 -0.302 0.000 1.186 20 Y CA -0.949 56.853 58.100 -0.497 0.000 1.200 20 Y CB 1.374 39.319 38.460 -0.858 0.000 1.247 20 Y HN 0.512 nan 8.280 nan 0.000 0.482 21 E N 1.478 121.752 120.200 0.125 0.000 2.229 21 E HA 0.567 4.917 4.350 -0.000 0.000 0.283 21 E C -0.749 176.048 176.600 0.329 0.000 1.030 21 E CA -0.449 56.058 56.400 0.179 0.000 0.836 21 E CB 0.703 30.493 29.700 0.151 0.000 1.068 21 E HN 0.771 nan 8.360 nan 0.000 0.401 22 A N 3.980 126.975 122.820 0.293 0.000 2.257 22 A HA 0.591 4.910 4.320 -0.000 0.000 0.290 22 A C -1.161 176.453 177.584 0.051 0.000 1.201 22 A CA -0.300 51.793 52.037 0.094 0.000 0.863 22 A CB 0.336 19.404 19.000 0.115 0.000 1.256 22 A HN 0.691 nan 8.150 nan 0.000 0.506 23 Y N -3.858 116.458 120.300 0.027 0.000 2.638 23 Y HA 0.590 5.140 4.550 -0.000 0.000 0.335 23 Y C -0.048 175.844 175.900 -0.013 0.000 1.155 23 Y CA -1.115 56.996 58.100 0.018 0.000 1.046 23 Y CB 0.105 38.568 38.460 0.004 0.000 1.303 23 Y HN 0.480 nan 8.280 nan 0.000 0.460 24 T N 1.827 116.508 114.554 0.211 0.000 2.934 24 T HA 0.359 4.709 4.350 -0.000 0.000 0.306 24 T C 1.203 175.964 174.700 0.101 0.000 1.042 24 T CA 1.866 64.042 62.100 0.127 0.000 1.145 24 T CB 0.106 69.052 68.868 0.130 0.000 0.982 24 T HN 1.632 nan 8.240 nan 0.000 0.544 25 G N 1.669 110.474 108.800 0.008 0.000 2.241 25 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 25 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 25 G C 0.805 175.601 174.900 -0.174 0.000 0.998 25 G CA 0.359 45.442 45.100 -0.029 0.000 0.621 25 G HN 0.657 nan 8.290 nan 0.000 0.519 26 L N -0.186 120.813 121.223 -0.374 0.000 2.027 26 L HA 0.445 4.785 4.340 -0.000 0.000 0.206 26 L C 0.916 177.185 176.870 -1.002 0.000 1.074 26 L CA 1.828 56.180 54.840 -0.813 0.000 0.745 26 L CB -0.237 41.002 42.059 -1.367 0.000 0.898 26 L HN 0.203 nan 8.230 nan 0.000 0.433 27 F N 0.764 120.450 119.950 -0.439 0.000 2.449 27 F HA 0.399 4.926 4.527 -0.000 0.000 0.344 27 F C -1.527 173.905 175.800 -0.614 0.000 1.180 27 F CA -2.193 55.397 58.000 -0.685 0.000 1.209 27 F CB 0.205 38.747 39.000 -0.764 0.000 1.440 27 F HN 0.019 nan 8.300 nan 0.000 0.526 28 P HA -0.181 nan 4.420 nan 0.000 0.234 28 P C 0.761 178.033 177.300 -0.046 0.000 1.167 28 P CA 1.250 64.287 63.100 -0.105 0.000 0.763 28 P CB -0.236 31.445 31.700 -0.033 0.000 0.835 29 Y N -1.519 118.822 120.300 0.068 0.000 2.482 29 Y HA 0.399 4.949 4.550 -0.000 0.000 0.270 29 Y C 1.143 177.095 175.900 0.088 0.000 1.152 29 Y CA -1.136 56.997 58.100 0.055 0.000 1.292 29 Y CB -1.271 37.203 38.460 0.024 0.000 1.070 29 Y HN -0.160 nan 8.280 nan 0.000 0.528 30 Q N 2.537 122.255 119.800 -0.137 0.000 2.297 30 Q HA 0.524 4.864 4.340 -0.000 0.000 0.267 30 Q C -0.745 175.371 176.000 0.194 0.000 1.006 30 Q CA 0.087 55.906 55.803 0.027 0.000 0.896 30 Q CB 0.879 29.547 28.738 -0.117 0.000 1.186 30 Q HN 0.473 nan 8.270 nan 0.000 0.392 31 A N 3.228 126.185 122.820 0.228 0.000 2.337 31 A HA 0.807 5.127 4.320 -0.000 0.000 0.329 31 A C -0.144 177.598 177.584 0.264 0.000 1.146 31 A CA -0.196 51.969 52.037 0.213 0.000 0.800 31 A CB 1.339 20.407 19.000 0.114 0.000 1.220 31 A HN 0.819 nan 8.150 nan 0.000 0.472 32 G N 0.874 109.773 108.800 0.164 0.000 2.372 32 G HA2 0.567 4.527 3.960 -0.000 0.000 0.323 32 G HA3 0.567 4.527 3.960 -0.000 0.000 0.323 32 G C -0.837 173.740 174.900 -0.537 0.000 1.152 32 G CA -0.465 44.516 45.100 -0.199 0.000 0.906 32 G HN 0.643 nan 8.290 nan 0.000 0.460 33 L N 2.376 122.901 121.223 -1.163 0.000 2.319 33 L HA 0.334 4.674 4.340 -0.000 0.000 0.281 33 L C -0.935 175.449 176.870 -0.810 0.000 1.005 33 L CA -0.964 53.436 54.840 -0.734 0.000 0.828 33 L CB 2.064 43.841 42.059 -0.470 0.000 1.227 33 L HN 0.398 nan 8.230 nan 0.000 0.415 34 D N 4.695 124.968 120.400 -0.211 0.000 2.428 34 D HA 0.419 5.059 4.640 -0.000 0.000 0.221 34 D C -0.493 175.848 176.300 0.068 0.000 1.123 34 D CA -0.092 54.010 54.000 0.171 0.000 0.869 34 D CB 0.710 41.840 40.800 0.550 0.000 1.032 34 D HN 0.287 nan 8.370 nan 0.000 0.506 35 I N 2.859 123.451 120.570 0.036 0.000 2.359 35 I HA 0.254 4.424 4.170 -0.000 0.000 0.294 35 I C 0.707 176.848 176.117 0.039 0.000 0.987 35 I CA -0.487 60.817 61.300 0.006 0.000 1.225 35 I CB 1.874 39.852 38.000 -0.038 0.000 1.366 35 I HN 0.162 nan 8.210 nan 0.000 0.466 36 T N 4.372 118.939 114.554 0.022 0.000 2.952 36 T HA 0.195 4.545 4.350 -0.000 0.000 0.286 36 T C 0.756 175.457 174.700 0.002 0.000 1.024 36 T CA -0.562 61.551 62.100 0.023 0.000 1.029 36 T CB 1.570 70.451 68.868 0.022 0.000 1.094 36 T HN 0.532 nan 8.240 nan 0.000 0.515 37 Q N 0.192 119.997 119.800 0.009 0.000 2.482 37 Q HA 0.068 4.408 4.340 -0.000 0.000 0.209 37 Q C 0.455 176.467 176.000 0.020 0.000 0.961 37 Q CA 0.497 56.307 55.803 0.013 0.000 0.945 37 Q CB 0.181 28.926 28.738 0.011 0.000 1.012 37 Q HN 0.273 nan 8.270 nan 0.000 0.515 38 R N 1.108 121.621 120.500 0.023 0.000 2.582 38 R HA 0.269 4.609 4.340 -0.000 0.000 0.271 38 R C 0.084 176.412 176.300 0.045 0.000 1.078 38 R CA -0.213 55.907 56.100 0.033 0.000 1.127 38 R CB 0.719 31.040 30.300 0.036 0.000 1.038 38 R HN -0.018 nan 8.270 nan 0.000 0.500 39 R N 1.911 122.449 120.500 0.063 0.000 2.295 39 R HA 0.352 4.692 4.340 -0.000 0.000 0.324 39 R C -1.264 175.112 176.300 0.127 0.000 0.968 39 R CA -0.418 55.738 56.100 0.094 0.000 0.837 39 R CB 1.100 31.459 30.300 0.097 0.000 1.133 39 R HN 0.312 nan 8.270 nan 0.000 0.450 40 V N 4.696 124.693 119.914 0.138 0.000 2.769 40 V HA 0.474 4.593 4.120 -0.000 0.000 0.312 40 V C -0.722 175.504 176.094 0.220 0.000 1.061 40 V CA -0.912 61.484 62.300 0.160 0.000 0.931 40 V CB 2.110 33.990 31.823 0.094 0.000 1.010 40 V HN 0.730 nan 8.190 nan 0.000 0.433 41 W N 3.953 125.289 121.300 0.060 0.000 2.632 41 W HA 0.690 5.350 4.660 -0.000 0.000 0.328 41 W C -1.249 175.288 176.519 0.031 0.000 1.044 41 W CA -0.419 56.940 57.345 0.022 0.000 1.225 41 W CB 1.809 31.262 29.460 -0.010 0.000 1.396 41 W HN 0.627 nan 8.180 nan 0.000 0.499 42 c N 2.518 120.665 118.600 -0.754 0.000 3.241 42 c HA 0.764 5.334 4.570 -0.000 0.000 0.312 42 c C 0.705 174.456 174.090 -0.565 0.000 1.350 42 c CA -0.418 55.658 56.329 -0.421 0.000 1.415 42 c CB 1.463 43.813 42.510 -0.266 0.000 1.770 42 c HN 0.822 nan 8.230 nan 0.000 0.466 43 G N -0.217 108.498 108.800 -0.141 0.000 2.552 43 G HA2 0.805 4.765 3.960 -0.000 0.000 0.318 43 G HA3 0.805 4.765 3.960 -0.000 0.000 0.318 43 G C -0.343 174.540 174.900 -0.028 0.000 1.240 43 G CA 0.159 45.271 45.100 0.021 0.000 1.002 43 G HN 1.341 nan 8.290 nan 0.000 0.493 44 G N -1.684 107.147 108.800 0.052 0.000 2.600 44 G HA2 0.543 4.503 3.960 -0.000 0.000 0.293 44 G HA3 0.543 4.503 3.960 -0.000 0.000 0.293 44 G C -1.344 173.627 174.900 0.119 0.000 1.408 44 G CA -0.326 44.805 45.100 0.051 0.000 0.782 44 G HN 0.863 nan 8.290 nan 0.000 0.482 45 S N -0.677 115.099 115.700 0.126 0.000 2.521 45 S HA 0.513 4.982 4.470 -0.000 0.000 0.295 45 S C -0.891 173.807 174.600 0.164 0.000 1.098 45 S CA -0.499 57.807 58.200 0.177 0.000 0.999 45 S CB 1.762 65.038 63.200 0.127 0.000 1.034 45 S HN 0.751 nan 8.310 nan 0.000 0.483 46 L N 4.874 126.215 121.223 0.197 0.000 2.325 46 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 46 L C 0.483 177.455 176.870 0.170 0.000 1.089 46 L CA 0.207 55.160 54.840 0.189 0.000 0.836 46 L CB -0.120 42.058 42.059 0.197 0.000 1.184 46 L HN 0.812 nan 8.230 nan 0.000 0.444 47 I N 0.224 120.909 120.570 0.191 0.000 4.057 47 I HA 0.517 4.687 4.170 -0.000 0.000 0.334 47 I C -0.157 176.139 176.117 0.298 0.000 1.308 47 I CA -0.135 61.267 61.300 0.170 0.000 1.125 47 I CB 0.361 38.413 38.000 0.088 0.000 1.034 47 I HN 0.593 nan 8.210 nan 0.000 0.401 48 D N -0.492 120.121 120.400 0.356 0.000 2.710 48 D HA 0.176 4.816 4.640 -0.000 0.000 0.276 48 D C 0.080 176.572 176.300 0.321 0.000 1.267 48 D CA -0.584 53.661 54.000 0.408 0.000 0.772 48 D CB 0.739 41.815 40.800 0.460 0.000 1.299 48 D HN -0.125 nan 8.370 nan 0.000 0.421 49 N N 0.251 119.024 118.700 0.122 0.000 2.272 49 N HA -0.100 4.639 4.740 -0.000 0.000 0.185 49 N C 0.400 175.763 175.510 -0.246 0.000 1.014 49 N CA 0.970 53.828 53.050 -0.321 0.000 0.870 49 N CB 0.172 38.067 38.487 -0.987 0.000 0.975 49 N HN 0.352 nan 8.380 nan 0.000 0.433 50 K N -1.175 119.176 120.400 -0.081 0.000 2.469 50 K HA 0.149 4.469 4.320 -0.000 0.000 0.204 50 K C -0.818 175.499 176.600 -0.472 0.000 1.047 50 K CA -0.163 55.963 56.287 -0.268 0.000 1.072 50 K CB 0.626 32.932 32.500 -0.322 0.000 0.863 50 K HN 0.038 nan 8.250 nan 0.000 0.530 51 W N 0.960 122.286 121.300 0.044 0.000 3.022 51 W HA 0.461 5.121 4.660 -0.000 0.000 0.335 51 W C -0.723 175.835 176.519 0.065 0.000 1.133 51 W CA -0.743 56.636 57.345 0.056 0.000 1.219 51 W CB 1.210 30.718 29.460 0.079 0.000 1.409 51 W HN -0.268 nan 8.180 nan 0.000 0.507 52 I N 4.156 124.923 120.570 0.328 0.000 2.465 52 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 52 I C -0.794 175.449 176.117 0.210 0.000 1.014 52 I CA -1.109 60.314 61.300 0.205 0.000 1.093 52 I CB 1.397 39.463 38.000 0.110 0.000 1.267 52 I HN 0.255 nan 8.210 nan 0.000 0.431 53 L N 6.335 127.651 121.223 0.156 0.000 2.295 53 L HA 0.707 5.047 4.340 -0.000 0.000 0.285 53 L C -0.022 176.894 176.870 0.076 0.000 1.035 53 L CA 0.724 55.640 54.840 0.128 0.000 0.806 53 L CB 1.539 43.654 42.059 0.093 0.000 1.214 53 L HN 0.798 nan 8.230 nan 0.000 0.426 54 T N 3.032 117.613 114.554 0.046 0.000 2.618 54 T HA 0.824 5.173 4.350 -0.000 0.000 0.293 54 T C -1.278 173.371 174.700 -0.085 0.000 1.093 54 T CA -0.052 62.033 62.100 -0.025 0.000 1.061 54 T CB 1.044 69.880 68.868 -0.053 0.000 1.498 54 T HN 0.872 nan 8.240 nan 0.000 0.494 55 A N 0.434 123.150 122.820 -0.173 0.000 2.310 55 A HA 0.741 5.061 4.320 -0.000 0.000 0.299 55 A C 1.428 178.809 177.584 -0.339 0.000 1.147 55 A CA 0.227 52.109 52.037 -0.260 0.000 0.818 55 A CB 0.411 19.210 19.000 -0.334 0.000 1.096 55 A HN 1.181 nan 8.150 nan 0.000 0.495 56 A N 1.198 123.751 122.820 -0.446 0.000 1.933 56 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 56 A C 1.810 179.032 177.584 -0.603 0.000 1.175 56 A CA 1.777 53.447 52.037 -0.610 0.000 0.628 56 A CB -1.031 17.341 19.000 -1.046 0.000 0.814 56 A HN 1.099 nan 8.150 nan 0.000 0.444 57 H N -1.697 117.006 119.070 -0.612 0.000 2.489 57 H HA -0.094 4.461 4.556 -0.000 0.000 0.293 57 H C 1.593 177.008 175.328 0.145 0.000 1.066 57 H CA 1.484 57.486 56.048 -0.077 0.000 1.305 57 H CB -0.781 29.081 29.762 0.167 0.000 1.386 57 H HN 0.401 nan 8.280 nan 0.000 0.551 58 c N 1.312 119.712 118.600 -0.334 0.000 2.539 58 c HA 0.024 4.594 4.570 -0.000 0.000 0.271 58 c C 1.411 175.452 174.090 -0.082 0.000 1.412 58 c CA 0.921 57.121 56.329 -0.216 0.000 1.729 58 c CB -1.934 40.390 42.510 -0.310 0.000 1.739 58 c HN 1.049 nan 8.230 nan 0.000 0.570 59 H N -0.118 118.936 119.070 -0.027 0.000 4.723 59 H HA -0.249 4.307 4.556 -0.000 0.000 0.103 59 H C 0.207 175.581 175.328 0.076 0.000 0.619 59 H CA 1.913 57.987 56.048 0.044 0.000 1.203 59 H CB -1.922 27.913 29.762 0.120 0.000 0.604 59 H HN 0.526 nan 8.280 nan 0.000 0.623 60 D N 1.040 121.131 120.400 -0.515 0.000 2.538 60 D HA 0.580 5.220 4.640 -0.000 0.000 0.231 60 D C 0.707 176.913 176.300 -0.158 0.000 1.229 60 D CA 0.226 54.038 54.000 -0.313 0.000 0.828 60 D CB 0.063 40.609 40.800 -0.423 0.000 1.035 60 D HN 0.832 nan 8.370 nan 0.000 0.495 61 A N 0.318 123.072 122.820 -0.111 0.000 2.302 61 A HA 0.536 4.856 4.320 -0.000 0.000 0.285 61 A C 1.241 178.808 177.584 -0.029 0.000 1.105 61 A CA -0.256 51.746 52.037 -0.059 0.000 0.816 61 A CB 1.175 20.145 19.000 -0.050 0.000 1.067 61 A HN 0.281 nan 8.150 nan 0.000 0.489 62 V N -1.291 118.612 119.914 -0.019 0.000 3.455 62 V HA 0.372 4.492 4.120 -0.000 0.000 0.250 62 V C 0.506 176.593 176.094 -0.010 0.000 1.230 62 V CA 1.103 63.397 62.300 -0.009 0.000 1.105 62 V CB -0.883 30.937 31.823 -0.005 0.000 0.850 62 V HN 1.398 nan 8.190 nan 0.000 0.461 63 S N -1.083 114.608 115.700 -0.014 0.000 2.567 63 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 63 S C -1.276 173.311 174.600 -0.022 0.000 1.152 63 S CA -0.416 57.773 58.200 -0.019 0.000 0.835 63 S CB 2.138 65.329 63.200 -0.015 0.000 1.115 63 S HN 0.586 nan 8.310 nan 0.000 0.459 64 V N 1.045 120.937 119.914 -0.036 0.000 2.733 64 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 64 V C -0.837 175.217 176.094 -0.067 0.000 1.084 64 V CA -0.736 61.535 62.300 -0.048 0.000 0.905 64 V CB 1.937 33.719 31.823 -0.069 0.000 1.010 64 V HN 0.886 nan 8.190 nan 0.000 0.424 65 V N 4.790 124.668 119.914 -0.060 0.000 2.383 65 V HA 0.414 4.534 4.120 -0.000 0.000 0.275 65 V C -0.084 175.873 176.094 -0.229 0.000 1.036 65 V CA -0.488 61.726 62.300 -0.143 0.000 0.889 65 V CB 1.725 33.493 31.823 -0.091 0.000 0.985 65 V HN 0.629 nan 8.190 nan 0.000 0.459 66 V N 6.179 125.919 119.914 -0.289 0.000 2.370 66 V HA 0.385 4.504 4.120 -0.000 0.000 0.279 66 V C -0.756 175.143 176.094 -0.325 0.000 1.029 66 V CA -0.655 61.509 62.300 -0.226 0.000 0.870 66 V CB 0.903 32.651 31.823 -0.126 0.000 0.984 66 V HN 0.713 nan 8.190 nan 0.000 0.451 67 Y N 5.698 125.982 120.300 -0.028 0.000 2.335 67 Y HA 0.682 5.232 4.550 -0.000 0.000 0.339 67 Y C 0.061 176.001 175.900 0.066 0.000 0.987 67 Y CA -0.428 57.688 58.100 0.026 0.000 1.140 67 Y CB 1.239 39.714 38.460 0.024 0.000 1.173 67 Y HN 0.444 nan 8.280 nan 0.000 0.486 68 L N 1.556 122.893 121.223 0.189 0.000 2.370 68 L HA 0.701 5.040 4.340 -0.000 0.000 0.266 68 L C 0.674 177.649 176.870 0.175 0.000 1.002 68 L CA -0.976 53.969 54.840 0.175 0.000 0.818 68 L CB 2.269 44.400 42.059 0.120 0.000 1.325 68 L HN 0.815 nan 8.230 nan 0.000 0.418 69 G N 1.089 109.989 108.800 0.167 0.000 2.160 69 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.244 69 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.244 69 G C -0.084 174.909 174.900 0.155 0.000 1.022 69 G CA 0.477 45.661 45.100 0.140 0.000 0.741 69 G HN 0.688 nan 8.290 nan 0.000 0.508 70 S N -1.705 114.120 115.700 0.208 0.000 2.533 70 S HA 0.763 5.233 4.470 -0.000 0.000 0.271 70 S C 0.797 175.583 174.600 0.310 0.000 1.143 70 S CA 0.517 58.845 58.200 0.213 0.000 0.891 70 S CB 1.387 64.703 63.200 0.192 0.000 1.105 70 S HN 1.652 nan 8.310 nan 0.000 0.468 71 A N 2.868 125.847 122.820 0.266 0.000 2.178 71 A HA 0.399 4.719 4.320 -0.000 0.000 0.211 71 A C 0.394 178.255 177.584 0.461 0.000 1.157 71 A CA 0.382 52.609 52.037 0.316 0.000 0.780 71 A CB -0.177 18.930 19.000 0.177 0.000 0.828 71 A HN 0.722 nan 8.150 nan 0.000 0.476 72 V N 1.305 121.405 119.914 0.311 0.000 2.461 72 V HA 0.124 4.244 4.120 -0.000 0.000 0.275 72 V C 0.459 176.557 176.094 0.006 0.000 1.047 72 V CA -0.556 61.863 62.300 0.199 0.000 0.955 72 V CB 1.064 32.945 31.823 0.097 0.000 0.988 72 V HN 0.608 nan 8.190 nan 0.000 0.471 73 Q N 3.150 122.808 119.800 -0.235 0.000 2.330 73 Q HA 0.049 4.389 4.340 -0.000 0.000 0.279 73 Q C -0.422 175.145 176.000 -0.722 0.000 1.024 73 Q CA 0.175 55.367 55.803 -1.020 0.000 0.900 73 Q CB 0.039 28.043 28.738 -1.223 0.000 1.221 73 Q HN 0.744 nan 8.270 nan 0.000 0.396 74 Y N 0.278 119.972 120.300 -1.010 0.000 4.490 74 Y HA -0.291 4.259 4.550 -0.000 0.000 0.233 74 Y C -0.543 174.903 175.900 -0.757 0.000 1.101 74 Y CA 1.132 58.515 58.100 -1.196 0.000 2.010 74 Y CB -1.540 36.535 38.460 -0.641 0.000 1.622 74 Y HN 0.614 nan 8.280 nan 0.000 0.675 75 E N -0.686 119.315 120.200 -0.332 0.000 2.343 75 E HA 0.806 5.156 4.350 -0.000 0.000 0.270 75 E C 0.465 177.211 176.600 0.243 0.000 0.895 75 E CA -0.444 55.997 56.400 0.068 0.000 0.767 75 E CB 2.735 32.467 29.700 0.053 0.000 1.248 75 E HN 0.218 nan 8.360 nan 0.000 0.440 81 A N 1.528 124.395 122.820 0.078 0.000 2.353 81 A HA 0.647 4.966 4.320 -0.000 0.000 0.299 81 A C -1.063 176.523 177.584 0.004 0.000 1.089 81 A CA -0.442 51.618 52.037 0.038 0.000 0.736 81 A CB 1.759 20.780 19.000 0.036 0.000 1.195 81 A HN 0.015 nan 8.150 nan 0.000 0.447 82 V N 3.332 123.217 119.914 -0.048 0.000 2.376 82 V HA 0.539 4.659 4.120 -0.000 0.000 0.287 82 V C -0.386 175.608 176.094 -0.167 0.000 1.015 82 V CA -0.478 61.711 62.300 -0.185 0.000 0.834 82 V CB 1.185 32.903 31.823 -0.176 0.000 1.001 82 V HN 0.707 nan 8.190 nan 0.000 0.428 83 V N 4.871 124.668 119.914 -0.196 0.000 2.914 83 V HA 0.523 4.643 4.120 -0.000 0.000 0.314 83 V C -0.332 175.670 176.094 -0.154 0.000 1.084 83 V CA -0.820 61.396 62.300 -0.140 0.000 0.963 83 V CB 2.799 34.560 31.823 -0.104 0.000 1.025 83 V HN 0.977 nan 8.190 nan 0.000 0.432 84 N N 1.522 120.152 118.700 -0.116 0.000 2.473 84 N HA 0.460 5.200 4.740 -0.000 0.000 0.291 84 N C -0.408 175.042 175.510 -0.099 0.000 1.083 84 N CA -0.471 52.517 53.050 -0.103 0.000 0.951 84 N CB 1.280 39.721 38.487 -0.076 0.000 1.164 84 N HN 0.775 nan 8.380 nan 0.000 0.480 85 S N 0.359 116.004 115.700 -0.091 0.000 2.560 85 S HA 0.036 4.506 4.470 -0.000 0.000 0.284 85 S C 0.491 175.037 174.600 -0.090 0.000 1.327 85 S CA -0.234 57.910 58.200 -0.093 0.000 1.055 85 S CB 1.080 64.239 63.200 -0.069 0.000 0.868 85 S HN 0.629 nan 8.310 nan 0.000 0.506 86 E N 0.883 121.013 120.200 -0.117 0.000 2.340 86 E HA 0.176 4.526 4.350 -0.000 0.000 0.198 86 E C 0.755 177.305 176.600 -0.083 0.000 0.961 86 E CA 0.111 56.448 56.400 -0.105 0.000 0.905 86 E CB 0.401 30.017 29.700 -0.140 0.000 0.884 86 E HN 0.736 nan 8.360 nan 0.000 0.491 87 R N 0.345 120.792 120.500 -0.089 0.000 2.663 87 R HA 0.436 4.776 4.340 -0.000 0.000 0.267 87 R C -2.002 174.300 176.300 0.004 0.000 1.038 87 R CA -0.446 55.634 56.100 -0.034 0.000 0.886 87 R CB 1.256 31.540 30.300 -0.026 0.000 1.249 87 R HN -0.099 nan 8.270 nan 0.000 0.463 88 I N 4.351 124.951 120.570 0.050 0.000 2.499 88 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 88 I C -0.623 175.573 176.117 0.133 0.000 1.048 88 I CA -0.695 60.658 61.300 0.088 0.000 1.062 88 I CB 2.152 40.185 38.000 0.055 0.000 1.238 88 I HN 0.437 nan 8.210 nan 0.000 0.426 89 I N 4.913 125.599 120.570 0.194 0.000 2.382 89 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 89 I C -0.034 176.267 176.117 0.306 0.000 1.007 89 I CA -0.187 61.242 61.300 0.215 0.000 1.142 89 I CB 1.726 39.826 38.000 0.166 0.000 1.289 89 I HN 0.461 nan 8.210 nan 0.000 0.453 90 S N 4.734 120.597 115.700 0.271 0.000 2.525 90 S HA 0.291 4.761 4.470 -0.000 0.000 0.290 90 S C -0.199 174.589 174.600 0.314 0.000 1.152 90 S CA -0.511 57.838 58.200 0.248 0.000 1.072 90 S CB 0.714 64.014 63.200 0.168 0.000 1.027 90 S HN 0.537 nan 8.310 nan 0.000 0.500 91 H N 3.139 122.247 119.070 0.063 0.000 3.145 91 H HA 0.027 4.582 4.556 -0.000 0.000 0.288 91 H C 1.572 176.967 175.328 0.112 0.000 0.969 91 H CA 1.005 57.016 56.048 -0.060 0.000 1.444 91 H CB 0.650 30.092 29.762 -0.534 0.000 1.500 91 H HN 0.786 nan 8.280 nan 0.000 0.552 92 S N 4.128 119.952 115.700 0.207 0.000 2.440 92 S HA -0.130 4.340 4.470 -0.000 0.000 0.238 92 S C 1.528 176.301 174.600 0.289 0.000 1.010 92 S CA 0.685 59.025 58.200 0.233 0.000 0.972 92 S CB 0.123 63.416 63.200 0.156 0.000 0.774 92 S HN 0.520 nan 8.310 nan 0.000 0.501 93 M N 1.208 121.111 119.600 0.504 0.000 2.549 93 M HA 0.439 4.919 4.480 -0.000 0.000 0.273 93 M C -0.140 176.234 176.300 0.123 0.000 1.213 93 M CA -1.060 54.405 55.300 0.275 0.000 0.976 93 M CB -1.217 31.535 32.600 0.254 0.000 1.457 93 M HN 0.370 nan 8.290 nan 0.000 0.485 94 F N 2.408 122.367 119.950 0.015 0.000 2.538 94 F HA 0.173 4.700 4.527 -0.000 0.000 0.371 94 F C 0.366 176.106 175.800 -0.099 0.000 1.087 94 F CA -0.122 57.814 58.000 -0.106 0.000 1.250 94 F CB 0.310 39.265 39.000 -0.075 0.000 1.110 94 F HN 0.086 nan 8.300 nan 0.000 0.570 95 N N 8.109 126.349 118.700 -0.767 0.000 2.511 95 N HA 0.323 5.063 4.740 -0.000 0.000 0.249 95 N C -2.272 172.545 175.510 -1.155 0.000 0.971 95 N CA -2.213 50.383 53.050 -0.756 0.000 0.938 95 N CB 1.840 40.085 38.487 -0.404 0.000 1.131 95 N HN 0.269 nan 8.380 nan 0.000 0.505 96 P HA -0.060 nan 4.420 nan 0.000 0.218 96 P C 0.413 177.377 177.300 -0.560 0.000 1.148 96 P CA 1.055 63.665 63.100 -0.816 0.000 0.822 96 P CB 0.504 31.919 31.700 -0.474 0.000 0.784 97 D N -1.520 118.564 120.400 -0.527 0.000 2.194 97 D HA -0.062 4.578 4.640 -0.000 0.000 0.204 97 D C 1.681 177.540 176.300 -0.734 0.000 0.964 97 D CA 1.854 55.553 54.000 -0.503 0.000 0.846 97 D CB -0.395 40.204 40.800 -0.335 0.000 0.962 97 D HN 0.311 nan 8.370 nan 0.000 0.490 98 T N -3.351 110.789 114.554 -0.691 0.000 3.010 98 T HA 0.047 4.397 4.350 -0.000 0.000 0.257 98 T C 0.674 174.994 174.700 -0.634 0.000 1.020 98 T CA -0.320 61.376 62.100 -0.674 0.000 0.938 98 T CB -0.160 68.498 68.868 -0.351 0.000 1.049 98 T HN 0.185 nan 8.240 nan 0.000 0.522 99 Y N -0.969 119.179 120.300 -0.253 0.000 4.729 99 Y HA -0.175 4.375 4.550 -0.000 0.000 0.239 99 Y C 0.322 176.257 175.900 0.058 0.000 1.043 99 Y CA -0.337 57.747 58.100 -0.026 0.000 2.045 99 Y CB -2.653 35.769 38.460 -0.064 0.000 1.599 99 Y HN 0.401 nan 8.280 nan 0.000 0.655 100 L N 2.679 123.912 121.223 0.017 0.000 2.453 100 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 100 L C 0.830 177.734 176.870 0.057 0.000 1.182 100 L CA 0.091 54.949 54.840 0.029 0.000 0.858 100 L CB 0.274 42.294 42.059 -0.065 0.000 1.120 100 L HN 0.314 nan 8.230 nan 0.000 0.474 101 N N 2.572 121.273 118.700 0.002 0.000 2.727 101 N HA -0.232 4.508 4.740 -0.000 0.000 0.251 101 N C -0.576 174.754 175.510 -0.299 0.000 1.040 101 N CA 1.036 53.894 53.050 -0.321 0.000 0.712 101 N CB -1.265 36.790 38.487 -0.720 0.000 0.912 101 N HN 0.703 nan 8.380 nan 0.000 0.545 102 D N 0.962 121.265 120.400 -0.162 0.000 2.713 102 D HA 0.281 4.921 4.640 -0.000 0.000 0.229 102 D C -0.193 175.871 176.300 -0.393 0.000 1.136 102 D CA -0.246 53.644 54.000 -0.184 0.000 1.010 102 D CB -0.053 40.820 40.800 0.122 0.000 1.084 102 D HN 0.249 nan 8.370 nan 0.000 0.495 103 V N -1.000 118.583 119.914 -0.553 0.000 2.925 103 V HA 1.018 5.138 4.120 -0.000 0.000 0.311 103 V C -0.551 175.346 176.094 -0.329 0.000 1.104 103 V CA -1.133 60.870 62.300 -0.494 0.000 0.954 103 V CB 1.463 32.825 31.823 -0.768 0.000 1.022 103 V HN 0.256 nan 8.190 nan 0.000 0.427 104 A N 3.261 126.063 122.820 -0.030 0.000 2.606 104 A HA 0.931 5.251 4.320 -0.000 0.000 0.293 104 A C -1.605 176.162 177.584 0.304 0.000 1.082 104 A CA -0.710 51.453 52.037 0.210 0.000 0.685 104 A CB 1.826 20.857 19.000 0.051 0.000 1.284 104 A HN 1.051 nan 8.150 nan 0.000 0.408 105 L N 0.951 122.384 121.223 0.351 0.000 2.381 105 L HA 0.654 4.994 4.340 -0.000 0.000 0.268 105 L C -1.042 176.020 176.870 0.320 0.000 0.997 105 L CA -0.452 54.583 54.840 0.326 0.000 0.818 105 L CB 2.112 44.321 42.059 0.250 0.000 1.310 105 L HN 0.622 nan 8.230 nan 0.000 0.416 106 I N 2.590 123.341 120.570 0.301 0.000 2.410 106 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 106 I C -0.381 175.752 176.117 0.027 0.000 1.009 106 I CA -0.747 60.636 61.300 0.138 0.000 1.111 106 I CB 1.877 39.905 38.000 0.047 0.000 1.262 106 I HN 0.423 nan 8.210 nan 0.000 0.443 107 K N 8.526 128.782 120.400 -0.240 0.000 2.276 107 K HA 0.585 4.905 4.320 -0.000 0.000 0.283 107 K C -0.788 175.537 176.600 -0.458 0.000 1.044 107 K CA -0.044 55.741 56.287 -0.837 0.000 0.944 107 K CB 0.595 32.511 32.500 -0.974 0.000 1.012 107 K HN 0.630 nan 8.250 nan 0.000 0.472 108 I N 0.758 121.055 120.570 -0.454 0.000 3.002 108 I HA 0.683 4.852 4.170 -0.000 0.000 0.310 108 I C -2.501 173.471 176.117 -0.241 0.000 1.087 108 I CA -3.080 58.064 61.300 -0.260 0.000 1.017 108 I CB 2.353 40.252 38.000 -0.168 0.000 1.226 108 I HN 0.485 nan 8.210 nan 0.000 0.443 112 V N 4.983 124.702 119.914 -0.325 0.000 2.513 112 V HA 0.350 4.470 4.120 -0.000 0.000 0.299 112 V C -0.133 175.759 176.094 -0.336 0.000 1.035 112 V CA -0.438 61.752 62.300 -0.184 0.000 0.889 112 V CB 1.742 33.510 31.823 -0.092 0.000 0.988 112 V HN 0.756 nan 8.190 nan 0.000 0.440 113 E N 5.072 125.197 120.200 -0.125 0.000 2.289 113 E HA 0.274 4.624 4.350 -0.000 0.000 0.278 113 E C -1.354 175.215 176.600 -0.051 0.000 1.032 113 E CA -0.348 55.973 56.400 -0.133 0.000 0.854 113 E CB 0.914 30.617 29.700 0.006 0.000 1.046 113 E HN 0.629 nan 8.360 nan 0.000 0.409 114 Y N 1.664 121.981 120.300 0.028 0.000 2.497 114 Y HA 0.044 4.593 4.550 -0.000 0.000 0.334 114 Y C 1.301 177.226 175.900 0.042 0.000 1.199 114 Y CA -0.285 57.836 58.100 0.035 0.000 1.425 114 Y CB 0.424 38.910 38.460 0.042 0.000 1.291 114 Y HN 0.511 nan 8.280 nan 0.000 0.562 115 T N -2.770 111.917 114.554 0.222 0.000 2.591 115 T HA 0.300 4.649 4.350 -0.000 0.000 0.274 115 T C 0.496 175.257 174.700 0.101 0.000 0.945 115 T CA -0.663 61.516 62.100 0.132 0.000 1.087 115 T CB 1.135 70.065 68.868 0.103 0.000 1.416 115 T HN 0.316 nan 8.240 nan 0.000 0.514 116 D N 0.699 121.142 120.400 0.072 0.000 2.144 116 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 116 D C 1.463 177.789 176.300 0.044 0.000 0.978 116 D CA 1.024 55.054 54.000 0.050 0.000 0.833 116 D CB -0.181 40.644 40.800 0.042 0.000 0.961 116 D HN 0.440 nan 8.370 nan 0.000 0.470 117 N N -0.022 118.713 118.700 0.057 0.000 2.336 117 N HA 0.102 4.842 4.740 -0.000 0.000 0.189 117 N C 0.088 175.638 175.510 0.066 0.000 1.113 117 N CA 0.158 53.240 53.050 0.054 0.000 0.858 117 N CB 1.515 40.043 38.487 0.068 0.000 0.970 117 N HN 0.248 nan 8.380 nan 0.000 0.471 118 I N 1.366 121.990 120.570 0.091 0.000 2.476 118 I HA 0.241 4.410 4.170 -0.000 0.000 0.281 118 I C -0.745 175.440 176.117 0.113 0.000 1.040 118 I CA -0.482 60.893 61.300 0.124 0.000 1.094 118 I CB 1.409 39.510 38.000 0.169 0.000 1.219 118 I HN -0.294 nan 8.210 nan 0.000 0.450 119 Q N 7.047 126.852 119.800 0.009 0.000 2.379 119 Q HA 0.524 4.864 4.340 -0.000 0.000 0.278 119 Q C -2.728 173.148 176.000 -0.205 0.000 1.068 119 Q CA -1.638 54.032 55.803 -0.222 0.000 0.816 119 Q CB 3.596 32.273 28.738 -0.103 0.000 1.387 119 Q HN 0.262 nan 8.270 nan 0.000 0.413 120 P HA 0.336 nan 4.420 nan 0.000 0.279 120 P C -0.645 176.616 177.300 -0.066 0.000 1.252 120 P CA -0.585 62.413 63.100 -0.170 0.000 0.811 120 P CB 1.149 32.718 31.700 -0.219 0.000 1.035 121 I N 1.233 121.775 120.570 -0.046 0.000 2.498 121 I HA 0.306 4.476 4.170 -0.000 0.000 0.301 121 I C 0.482 176.519 176.117 -0.133 0.000 0.984 121 I CA -1.336 59.849 61.300 -0.190 0.000 1.204 121 I CB 1.071 38.806 38.000 -0.441 0.000 1.362 121 I HN 0.238 nan 8.210 nan 0.000 0.471 122 R N 6.461 126.878 120.500 -0.138 0.000 2.594 122 R HA 0.471 4.811 4.340 -0.000 0.000 0.272 122 R C -1.020 175.207 176.300 -0.122 0.000 1.074 122 R CA -0.391 55.661 56.100 -0.079 0.000 1.105 122 R CB 0.389 30.654 30.300 -0.058 0.000 1.008 122 R HN 0.555 nan 8.270 nan 0.000 0.472 123 L N 4.135 125.291 121.223 -0.111 0.000 2.331 123 L HA 0.487 4.826 4.340 -0.000 0.000 0.275 123 L C -1.774 175.051 176.870 -0.074 0.000 1.022 123 L CA -2.374 52.356 54.840 -0.183 0.000 0.812 123 L CB 1.802 43.584 42.059 -0.461 0.000 1.257 123 L HN 0.426 nan 8.230 nan 0.000 0.435 124 P HA -0.002 nan 4.420 nan 0.000 0.274 124 P C 0.290 177.622 177.300 0.054 0.000 1.264 124 P CA -0.203 62.922 63.100 0.043 0.000 0.795 124 P CB 0.744 32.507 31.700 0.106 0.000 1.064 125 E N 0.045 120.245 120.200 -0.001 0.000 2.586 125 E HA -0.293 4.057 4.350 -0.000 0.000 0.254 125 E C 1.636 178.209 176.600 -0.045 0.000 1.202 125 E CA 2.273 58.658 56.400 -0.025 0.000 1.040 125 E CB -0.785 28.899 29.700 -0.026 0.000 0.858 125 E HN 0.551 nan 8.360 nan 0.000 0.433 126 E N -0.631 119.564 120.200 -0.008 0.000 2.160 126 E HA -0.185 4.164 4.350 -0.000 0.000 0.195 126 E C 1.999 178.589 176.600 -0.016 0.000 0.991 126 E CA 1.010 57.418 56.400 0.013 0.000 0.810 126 E CB -0.204 29.572 29.700 0.127 0.000 0.742 126 E HN 0.362 nan 8.360 nan 0.000 0.466 127 L N 0.544 121.768 121.223 0.002 0.000 2.353 127 L HA -0.175 4.165 4.340 -0.000 0.000 0.220 127 L C 1.220 178.058 176.870 -0.054 0.000 1.133 127 L CA 1.042 55.882 54.840 -0.000 0.000 0.798 127 L CB -0.300 41.766 42.059 0.011 0.000 0.922 127 L HN 0.181 nan 8.230 nan 0.000 0.445 128 N N -1.518 117.123 118.700 -0.099 0.000 2.254 128 N HA -0.005 4.735 4.740 -0.000 0.000 0.190 128 N C 0.455 175.838 175.510 -0.211 0.000 1.107 128 N CA -0.271 52.706 53.050 -0.121 0.000 0.869 128 N CB 0.286 38.719 38.487 -0.090 0.000 0.983 128 N HN 0.130 nan 8.380 nan 0.000 0.487 129 N N 1.584 120.067 118.700 -0.363 0.000 2.497 129 N HA 0.053 4.793 4.740 -0.000 0.000 0.271 129 N C 0.435 175.511 175.510 -0.723 0.000 1.142 129 N CA 0.223 52.885 53.050 -0.646 0.000 0.965 129 N CB 0.783 38.626 38.487 -1.074 0.000 1.077 129 N HN -0.048 nan 8.380 nan 0.000 0.462 130 K N 2.854 122.973 120.400 -0.468 0.000 2.379 130 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 130 K C -0.090 176.458 176.600 -0.087 0.000 1.031 130 K CA -0.040 56.118 56.287 -0.215 0.000 1.037 130 K CB -0.057 32.381 32.500 -0.103 0.000 0.824 130 K HN 0.610 nan 8.250 nan 0.000 0.516 131 F N 1.314 121.224 119.950 -0.066 0.000 3.093 131 F HA -0.244 4.283 4.527 -0.000 0.000 0.287 131 F C -0.168 175.572 175.800 -0.100 0.000 0.882 131 F CA 0.232 58.176 58.000 -0.093 0.000 1.063 131 F CB -2.602 36.321 39.000 -0.129 0.000 1.097 131 F HN 0.034 nan 8.300 nan 0.000 0.604 132 E N 0.152 120.365 120.200 0.022 0.000 2.384 132 E HA 0.236 4.586 4.350 -0.000 0.000 0.266 132 E C 0.815 177.393 176.600 -0.036 0.000 1.012 132 E CA 0.205 56.600 56.400 -0.009 0.000 0.901 132 E CB 0.029 29.715 29.700 -0.024 0.000 0.967 132 E HN 0.376 nan 8.360 nan 0.000 0.435 133 N N 0.735 119.386 118.700 -0.081 0.000 2.747 133 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 133 N C -1.226 174.185 175.510 -0.164 0.000 1.107 133 N CA 0.487 53.456 53.050 -0.135 0.000 0.707 133 N CB -0.585 37.852 38.487 -0.083 0.000 1.054 133 N HN 0.290 nan 8.380 nan 0.000 0.555 134 I N -0.634 119.836 120.570 -0.166 0.000 2.562 134 I HA 0.346 4.516 4.170 -0.000 0.000 0.301 134 I C 0.506 176.475 176.117 -0.247 0.000 1.003 134 I CA -0.871 60.354 61.300 -0.124 0.000 1.127 134 I CB 0.730 38.709 38.000 -0.035 0.000 1.304 134 I HN 0.057 nan 8.210 nan 0.000 0.446 135 W N 3.821 125.087 121.300 -0.056 0.000 2.322 135 W HA 0.604 5.264 4.660 -0.000 0.000 0.307 135 W C 0.226 176.680 176.519 -0.108 0.000 1.220 135 W CA -0.081 57.242 57.345 -0.036 0.000 1.210 135 W CB 1.178 30.619 29.460 -0.031 0.000 1.223 135 W HN 0.569 nan 8.180 nan 0.000 0.511 136 A N 2.201 125.034 122.820 0.022 0.000 2.354 136 A HA 0.855 5.175 4.320 -0.000 0.000 0.321 136 A C -0.617 177.049 177.584 0.136 0.000 1.125 136 A CA -0.708 51.155 52.037 -0.290 0.000 0.799 136 A CB 1.033 19.200 19.000 -1.388 0.000 1.293 136 A HN 0.376 nan 8.150 nan 0.000 0.452 137 T N 0.941 115.577 114.554 0.137 0.000 2.771 137 T HA 0.502 4.852 4.350 -0.000 0.000 0.281 137 T C -0.601 174.247 174.700 0.247 0.000 0.982 137 T CA -0.284 61.982 62.100 0.276 0.000 0.978 137 T CB 1.116 70.159 68.868 0.292 0.000 0.930 137 T HN 0.867 nan 8.240 nan 0.000 0.447 138 V N 3.662 123.717 119.914 0.235 0.000 2.628 138 V HA 0.874 4.994 4.120 -0.000 0.000 0.306 138 V C -0.650 175.403 176.094 -0.069 0.000 1.045 138 V CA -0.401 61.998 62.300 0.165 0.000 0.905 138 V CB 1.888 33.827 31.823 0.192 0.000 0.997 138 V HN 1.084 nan 8.190 nan 0.000 0.436 139 S N 3.943 119.539 115.700 -0.175 0.000 2.564 139 S HA 1.035 5.505 4.470 -0.000 0.000 0.274 139 S C -0.339 174.101 174.600 -0.267 0.000 1.124 139 S CA -0.148 57.844 58.200 -0.347 0.000 0.869 139 S CB 1.790 64.505 63.200 -0.807 0.000 1.105 139 S HN 1.919 nan 8.310 nan 0.000 0.472 140 G N -0.077 108.522 108.800 -0.335 0.000 2.322 140 G HA2 0.404 4.363 3.960 -0.000 0.000 0.295 140 G HA3 0.404 4.363 3.960 -0.000 0.000 0.295 140 G C -1.442 173.324 174.900 -0.224 0.000 1.369 140 G CA -0.802 44.169 45.100 -0.215 0.000 0.821 140 G HN 0.648 nan 8.290 nan 0.000 0.536 141 W N 1.223 122.589 121.300 0.109 0.000 3.067 141 W HA 0.392 5.052 4.660 -0.000 0.000 0.417 141 W C 1.084 177.587 176.519 -0.026 0.000 1.029 141 W CA -0.205 57.130 57.345 -0.016 0.000 1.992 141 W CB 0.879 30.226 29.460 -0.187 0.000 1.122 141 W HN 0.816 nan 8.180 nan 0.000 0.681 142 G N 0.913 109.840 108.800 0.213 0.000 2.683 142 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.260 142 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.260 142 G C -0.016 174.934 174.900 0.085 0.000 1.238 142 G CA -0.402 44.791 45.100 0.156 0.000 0.934 142 G HN 0.116 nan 8.290 nan 0.000 0.534 143 Q N -1.135 118.718 119.800 0.089 0.000 2.304 143 Q HA 0.086 4.426 4.340 -0.000 0.000 0.315 143 Q C 0.761 176.769 176.000 0.014 0.000 1.075 143 Q CA 0.880 56.724 55.803 0.068 0.000 0.988 143 Q CB 0.330 29.139 28.738 0.118 0.000 1.146 143 Q HN 0.531 nan 8.270 nan 0.000 0.383 144 S N 2.133 117.838 115.700 0.008 0.000 2.847 144 S HA 0.141 4.611 4.470 -0.000 0.000 0.254 144 S C 0.017 174.606 174.600 -0.018 0.000 1.039 144 S CA -0.039 58.149 58.200 -0.020 0.000 1.113 144 S CB 0.326 63.511 63.200 -0.025 0.000 1.092 144 S HN 0.858 nan 8.310 nan 0.000 0.620 145 N N 1.667 120.368 118.700 0.001 0.000 2.753 145 N HA -0.128 4.612 4.740 -0.000 0.000 0.251 145 N C -0.220 175.289 175.510 -0.002 0.000 1.097 145 N CA 1.862 54.913 53.050 0.001 0.000 0.786 145 N CB -1.918 36.564 38.487 -0.009 0.000 1.137 145 N HN 0.980 nan 8.380 nan 0.000 0.566 146 T N -3.925 110.629 114.554 0.000 0.000 2.956 146 T HA 0.575 4.925 4.350 -0.000 0.000 0.312 146 T C -0.779 173.926 174.700 0.008 0.000 1.151 146 T CA -0.951 61.150 62.100 0.002 0.000 1.024 146 T CB 2.957 71.823 68.868 -0.004 0.000 1.140 146 T HN -0.127 nan 8.240 nan 0.000 0.473 153 V N 1.234 121.185 119.914 0.062 0.000 3.427 153 V HA 0.570 4.690 4.120 -0.000 0.000 0.305 153 V C 0.234 176.446 176.094 0.197 0.000 1.412 153 V CA -0.261 62.080 62.300 0.069 0.000 1.086 153 V CB 0.021 31.848 31.823 0.006 0.000 0.964 153 V HN 0.667 nan 8.190 nan 0.000 0.439 154 I N 1.907 122.585 120.570 0.181 0.000 2.396 154 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 154 I C 0.154 176.332 176.117 0.102 0.000 0.999 154 I CA -0.877 60.541 61.300 0.196 0.000 1.310 154 I CB 1.505 39.581 38.000 0.128 0.000 1.404 154 I HN 0.211 nan 8.210 nan 0.000 0.496 155 L N 7.031 128.220 121.223 -0.056 0.000 2.525 155 L HA -0.008 4.332 4.340 -0.000 0.000 0.278 155 L C 0.177 176.898 176.870 -0.249 0.000 1.218 155 L CA 0.894 55.346 54.840 -0.647 0.000 0.878 155 L CB -0.002 41.626 42.059 -0.719 0.000 1.127 155 L HN 0.516 nan 8.230 nan 0.000 0.492 156 Q N 4.479 124.118 119.800 -0.269 0.000 2.297 156 Q HA 0.517 4.857 4.340 -0.000 0.000 0.269 156 Q C -1.361 174.606 176.000 -0.055 0.000 1.051 156 Q CA -0.482 55.265 55.803 -0.094 0.000 0.869 156 Q CB 2.389 31.050 28.738 -0.128 0.000 1.346 156 Q HN 0.704 nan 8.270 nan 0.000 0.457 157 Y N -2.953 117.238 120.300 -0.181 0.000 2.638 157 Y HA 0.806 5.356 4.550 -0.000 0.000 0.335 157 Y C -0.952 174.821 175.900 -0.212 0.000 1.155 157 Y CA -0.854 57.099 58.100 -0.246 0.000 1.046 157 Y CB 1.709 39.992 38.460 -0.296 0.000 1.303 157 Y HN 0.580 nan 8.280 nan 0.000 0.460 158 T N 0.427 114.866 114.554 -0.192 0.000 2.769 158 T HA 0.563 4.913 4.350 -0.000 0.000 0.306 158 T C -2.386 172.204 174.700 -0.183 0.000 1.400 158 T CA -0.725 61.178 62.100 -0.329 0.000 1.007 158 T CB 0.853 69.576 68.868 -0.241 0.000 1.392 158 T HN 0.558 nan 8.240 nan 0.000 0.500 159 Y N 1.677 122.139 120.300 0.270 0.000 2.352 159 Y HA 0.591 5.141 4.550 -0.000 0.000 0.339 159 Y C 0.568 176.800 175.900 0.554 0.000 0.992 159 Y CA -0.782 57.564 58.100 0.410 0.000 1.100 159 Y CB 1.200 39.850 38.460 0.316 0.000 1.192 159 Y HN 0.523 nan 8.280 nan 0.000 0.458 160 N N 2.101 121.221 118.700 0.699 0.000 2.238 160 N HA 0.489 5.229 4.740 -0.000 0.000 0.302 160 N C -1.770 173.860 175.510 0.200 0.000 1.072 160 N CA -0.920 52.414 53.050 0.474 0.000 0.792 160 N CB 1.996 40.700 38.487 0.361 0.000 1.425 160 N HN 0.428 nan 8.380 nan 0.000 0.478 161 L N 2.486 123.513 121.223 -0.326 0.000 2.331 161 L HA 0.364 4.704 4.340 -0.000 0.000 0.278 161 L C -0.800 175.927 176.870 -0.239 0.000 1.106 161 L CA -0.301 54.109 54.840 -0.716 0.000 0.824 161 L CB 0.876 42.310 42.059 -1.043 0.000 1.142 161 L HN 0.277 nan 8.230 nan 0.000 0.443 162 V N 6.684 126.472 119.914 -0.210 0.000 2.508 162 V HA 0.235 4.355 4.120 -0.000 0.000 0.281 162 V C 0.551 176.601 176.094 -0.073 0.000 1.041 162 V CA -0.203 62.062 62.300 -0.060 0.000 1.016 162 V CB 0.520 32.301 31.823 -0.071 0.000 0.984 162 V HN 0.738 nan 8.190 nan 0.000 0.478 163 I N 1.866 122.428 120.570 -0.013 0.000 2.982 163 I HA 0.659 4.829 4.170 -0.000 0.000 0.312 163 I C -0.048 176.078 176.117 0.015 0.000 1.041 163 I CA -0.980 60.312 61.300 -0.013 0.000 1.053 163 I CB 1.859 39.861 38.000 0.003 0.000 1.248 163 I HN 0.661 nan 8.210 nan 0.000 0.471 164 D N 2.476 122.883 120.400 0.011 0.000 2.341 164 D HA 0.031 4.671 4.640 -0.000 0.000 0.245 164 D C 0.069 176.391 176.300 0.037 0.000 1.106 164 D CA -0.319 53.692 54.000 0.018 0.000 0.905 164 D CB 1.060 41.865 40.800 0.007 0.000 1.202 164 D HN 0.575 nan 8.370 nan 0.000 0.426 165 N N 1.570 120.294 118.700 0.040 0.000 2.137 165 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 165 N C 0.927 176.469 175.510 0.054 0.000 1.017 165 N CA 1.217 54.299 53.050 0.053 0.000 0.859 165 N CB -0.253 38.262 38.487 0.046 0.000 1.002 165 N HN 0.497 nan 8.380 nan 0.000 0.428 166 D N -0.113 120.311 120.400 0.039 0.000 2.092 166 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 166 D C 1.956 178.285 176.300 0.048 0.000 0.994 166 D CA 0.873 54.896 54.000 0.038 0.000 0.828 166 D CB -0.064 40.751 40.800 0.025 0.000 0.963 166 D HN 0.160 nan 8.370 nan 0.000 0.450 167 R N 0.043 120.569 120.500 0.043 0.000 2.096 167 R HA -0.125 4.214 4.340 -0.000 0.000 0.235 167 R C 2.225 178.569 176.300 0.074 0.000 1.127 167 R CA 1.073 57.201 56.100 0.047 0.000 0.968 167 R CB -0.704 29.616 30.300 0.033 0.000 0.861 167 R HN 0.311 nan 8.270 nan 0.000 0.440 168 c N 0.583 119.239 118.600 0.093 0.000 2.446 168 c HA 0.130 4.700 4.570 -0.000 0.000 0.277 168 c C 2.127 176.341 174.090 0.208 0.000 1.275 168 c CA 0.636 57.056 56.329 0.151 0.000 1.727 168 c CB -0.958 41.635 42.510 0.137 0.000 2.010 168 c HN 0.553 nan 8.230 nan 0.000 0.486 169 A N 1.010 123.920 122.820 0.150 0.000 2.167 169 A HA 0.032 4.352 4.320 -0.000 0.000 0.220 169 A C 1.213 178.888 177.584 0.150 0.000 1.548 169 A CA 0.813 52.943 52.037 0.155 0.000 1.583 169 A CB -0.822 18.235 19.000 0.095 0.000 0.761 169 A HN 0.751 nan 8.150 nan 0.000 0.627 170 E N -2.100 118.158 120.200 0.097 0.000 2.936 170 E HA -0.284 4.066 4.350 -0.000 0.000 0.274 170 E C -0.482 176.045 176.600 -0.121 0.000 1.201 170 E CA 1.895 58.296 56.400 0.003 0.000 0.735 170 E CB -0.982 28.724 29.700 0.010 0.000 1.267 170 E HN 0.852 nan 8.360 nan 0.000 0.424 171 Y N -0.866 119.468 120.300 0.058 0.000 2.598 171 Y HA 0.374 4.924 4.550 -0.000 0.000 0.340 171 Y C -1.897 174.021 175.900 0.031 0.000 1.038 171 Y CA -2.552 55.584 58.100 0.060 0.000 1.100 171 Y CB 1.202 39.721 38.460 0.099 0.000 1.281 171 Y HN -0.275 nan 8.280 nan 0.000 0.488 172 P HA 0.077 nan 4.420 nan 0.000 0.269 172 P C -2.569 174.783 177.300 0.086 0.000 1.209 172 P CA -0.885 62.268 63.100 0.089 0.000 0.776 172 P CB -0.065 31.669 31.700 0.057 0.000 0.876 173 P HA -0.057 nan 4.420 nan 0.000 0.265 173 P C 0.859 178.166 177.300 0.012 0.000 1.187 173 P CA 1.018 64.138 63.100 0.034 0.000 0.766 173 P CB 0.228 31.938 31.700 0.017 0.000 0.820 174 G N 2.487 111.293 108.800 0.010 0.000 2.199 174 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 174 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 174 G C 0.824 175.704 174.900 -0.033 0.000 0.982 174 G CA 0.115 45.206 45.100 -0.015 0.000 0.632 174 G HN 0.433 nan 8.290 nan 0.000 0.529 175 I N 1.023 121.578 120.570 -0.024 0.000 2.235 175 I HA 0.158 4.327 4.170 -0.000 0.000 0.241 175 I C 1.483 177.579 176.117 -0.035 0.000 1.085 175 I CA 0.521 61.770 61.300 -0.085 0.000 1.378 175 I CB -0.840 37.097 38.000 -0.104 0.000 1.076 175 I HN 0.078 nan 8.210 nan 0.000 0.415 176 I N 3.802 124.384 120.570 0.019 0.000 2.363 176 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 176 I C 0.406 176.557 176.117 0.057 0.000 1.075 176 I CA 0.096 61.434 61.300 0.063 0.000 1.333 176 I CB -0.130 37.917 38.000 0.078 0.000 1.415 176 I HN -0.131 nan 8.210 nan 0.000 0.502 177 V N 4.157 124.112 119.914 0.067 0.000 3.204 177 V HA 0.506 4.625 4.120 -0.000 0.000 0.316 177 V C 1.289 177.413 176.094 0.049 0.000 1.160 177 V CA -0.730 61.598 62.300 0.046 0.000 1.044 177 V CB 1.699 33.543 31.823 0.035 0.000 1.136 177 V HN 0.751 nan 8.190 nan 0.000 0.455 178 E N 1.186 121.402 120.200 0.026 0.000 2.209 178 E HA -0.198 4.151 4.350 -0.000 0.000 0.196 178 E C 1.523 178.135 176.600 0.019 0.000 0.993 178 E CA 2.055 58.464 56.400 0.015 0.000 0.819 178 E CB -0.062 29.634 29.700 -0.008 0.000 0.745 178 E HN 0.933 nan 8.360 nan 0.000 0.477 179 S N -0.148 115.569 115.700 0.029 0.000 2.671 179 S HA 0.086 4.556 4.470 -0.000 0.000 0.220 179 S C 0.371 175.068 174.600 0.163 0.000 0.951 179 S CA -0.266 57.965 58.200 0.052 0.000 0.932 179 S CB 0.148 63.360 63.200 0.020 0.000 0.777 179 S HN 0.057 nan 8.310 nan 0.000 0.508 180 T N 2.514 117.149 114.554 0.135 0.000 2.859 180 T HA 0.651 5.001 4.350 -0.000 0.000 0.281 180 T C -0.640 174.136 174.700 0.126 0.000 1.005 180 T CA -0.593 61.597 62.100 0.150 0.000 1.025 180 T CB 1.691 70.650 68.868 0.152 0.000 0.977 180 T HN 0.380 nan 8.240 nan 0.000 0.458 181 I N 1.545 122.201 120.570 0.144 0.000 2.533 181 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 181 I C -1.099 175.129 176.117 0.186 0.000 1.056 181 I CA -0.617 60.773 61.300 0.151 0.000 1.057 181 I CB 0.888 38.984 38.000 0.160 0.000 1.240 181 I HN 0.680 nan 8.210 nan 0.000 0.423 182 c N 4.855 123.547 118.600 0.154 0.000 2.454 182 c HA 0.869 5.439 4.570 -0.000 0.000 0.336 182 c C 0.494 174.695 174.090 0.185 0.000 1.189 182 c CA -0.478 55.948 56.329 0.163 0.000 1.877 182 c CB 1.026 43.596 42.510 0.100 0.000 2.348 182 c HN 0.895 nan 8.230 nan 0.000 0.508 183 G N 1.068 109.992 108.800 0.208 0.000 2.530 183 G HA2 0.472 4.432 3.960 -0.000 0.000 0.316 183 G HA3 0.472 4.432 3.960 -0.000 0.000 0.316 183 G C -1.168 173.799 174.900 0.111 0.000 1.298 183 G CA -0.032 45.176 45.100 0.180 0.000 0.948 183 G HN 0.819 nan 8.290 nan 0.000 0.486 184 D N 1.161 121.601 120.400 0.066 0.000 2.389 184 D HA 0.276 4.916 4.640 -0.000 0.000 0.247 184 D C -0.069 176.266 176.300 0.059 0.000 1.128 184 D CA 0.260 54.283 54.000 0.039 0.000 0.884 184 D CB 1.196 41.989 40.800 -0.012 0.000 1.194 184 D HN 0.347 nan 8.370 nan 0.000 0.441 185 T N 0.853 115.435 114.554 0.047 0.000 2.934 185 T HA 0.236 4.585 4.350 -0.000 0.000 0.328 185 T C 0.328 175.052 174.700 0.040 0.000 1.068 185 T CA -0.753 61.373 62.100 0.044 0.000 1.018 185 T CB 1.070 69.940 68.868 0.004 0.000 1.009 185 T HN 0.347 nan 8.240 nan 0.000 0.471 186 D N 2.836 123.285 120.400 0.081 0.000 2.985 186 D HA -0.281 4.359 4.640 -0.000 0.000 0.202 186 D C 1.542 177.863 176.300 0.036 0.000 1.163 186 D CA 2.999 57.047 54.000 0.079 0.000 0.922 186 D CB -1.124 39.753 40.800 0.128 0.000 1.019 186 D HN 1.530 nan 8.370 nan 0.000 0.366 187 G N -1.057 107.755 108.800 0.021 0.000 2.176 187 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.253 187 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.253 187 G C 0.117 174.999 174.900 -0.030 0.000 0.979 187 G CA 0.399 45.494 45.100 -0.008 0.000 0.641 187 G HN 0.452 nan 8.290 nan 0.000 0.530 188 K N 0.804 121.193 120.400 -0.018 0.000 2.253 188 K HA 0.624 4.944 4.320 -0.000 0.000 0.277 188 K C -0.250 176.329 176.600 -0.036 0.000 1.053 188 K CA 0.093 56.348 56.287 -0.053 0.000 0.892 188 K CB 1.690 34.161 32.500 -0.048 0.000 1.102 188 K HN 0.201 nan 8.250 nan 0.000 0.469 189 S N 3.414 119.068 115.700 -0.076 0.000 2.537 189 S HA 0.507 4.976 4.470 -0.000 0.000 0.270 189 S C -2.898 171.624 174.600 -0.130 0.000 1.142 189 S CA -1.495 56.653 58.200 -0.088 0.000 0.870 189 S CB 1.439 64.581 63.200 -0.097 0.000 1.112 189 S HN 0.169 nan 8.310 nan 0.000 0.466 190 P HA 0.429 nan 4.420 nan 0.000 0.272 190 P C -0.749 176.398 177.300 -0.255 0.000 1.230 190 P CA -0.318 62.668 63.100 -0.190 0.000 0.788 190 P CB 0.612 32.160 31.700 -0.252 0.000 0.949 191 c N 1.764 120.211 118.600 -0.255 0.000 3.311 191 c HA 0.540 5.109 4.570 -0.000 0.000 0.366 191 c C -0.886 172.994 174.090 -0.349 0.000 1.694 191 c CA -0.730 55.350 56.329 -0.414 0.000 1.244 191 c CB 0.143 42.477 42.510 -0.293 0.000 2.038 191 c HN 0.400 nan 8.230 nan 0.000 0.436 192 F N 2.114 122.077 119.950 0.022 0.000 2.602 192 F HA 0.433 4.960 4.527 -0.000 0.000 0.385 192 F C 1.620 177.480 175.800 0.100 0.000 1.063 192 F CA 1.784 59.820 58.000 0.060 0.000 1.233 192 F CB -0.383 38.653 39.000 0.060 0.000 1.067 192 F HN 1.022 nan 8.300 nan 0.000 0.564 193 G N 1.942 110.923 108.800 0.302 0.000 2.238 193 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 193 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 193 G C 0.897 175.984 174.900 0.311 0.000 0.996 193 G CA 0.116 45.414 45.100 0.330 0.000 0.632 193 G HN 0.540 nan 8.290 nan 0.000 0.503 194 D N 1.183 121.681 120.400 0.163 0.000 2.323 194 D HA 0.187 4.827 4.640 -0.000 0.000 0.209 194 D C 1.430 177.761 176.300 0.051 0.000 0.973 194 D CA 0.778 54.837 54.000 0.098 0.000 0.874 194 D CB 0.026 40.815 40.800 -0.020 0.000 0.930 194 D HN 0.365 nan 8.370 nan 0.000 0.521 195 S N -0.384 115.357 115.700 0.068 0.000 2.643 195 S HA 0.178 4.648 4.470 -0.000 0.000 0.310 195 S C 1.611 176.180 174.600 -0.050 0.000 1.253 195 S CA 0.977 59.205 58.200 0.047 0.000 1.047 195 S CB 0.555 63.855 63.200 0.167 0.000 0.767 195 S HN 0.504 nan 8.310 nan 0.000 0.498 196 G N 2.185 110.936 108.800 -0.081 0.000 2.234 196 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 196 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 196 G C 0.473 175.369 174.900 -0.006 0.000 0.987 196 G CA 0.150 45.200 45.100 -0.084 0.000 0.625 196 G HN 1.195 nan 8.290 nan 0.000 0.532 197 G N 0.944 109.756 108.800 0.021 0.000 2.664 197 G HA2 0.510 4.470 3.960 -0.000 0.000 0.242 197 G HA3 0.510 4.470 3.960 -0.000 0.000 0.242 197 G C -1.667 173.300 174.900 0.111 0.000 1.225 197 G CA 0.000 45.138 45.100 0.063 0.000 0.849 197 G HN 0.390 nan 8.290 nan 0.000 0.581 198 P HA 0.283 nan 4.420 nan 0.000 0.282 198 P C -1.381 176.045 177.300 0.210 0.000 1.249 198 P CA -0.407 62.784 63.100 0.152 0.000 0.806 198 P CB 1.428 33.244 31.700 0.194 0.000 0.984 199 F N 3.673 123.581 119.950 -0.070 0.000 2.434 199 F HA 0.393 4.920 4.527 -0.000 0.000 0.355 199 F C -1.178 174.475 175.800 -0.246 0.000 1.115 199 F CA -1.377 56.490 58.000 -0.222 0.000 1.010 199 F CB 0.885 39.527 39.000 -0.596 0.000 1.234 199 F HN -0.022 nan 8.300 nan 0.000 0.439 200 V N 6.416 126.206 119.914 -0.206 0.000 2.680 200 V HA 0.384 4.504 4.120 -0.000 0.000 0.309 200 V C -0.177 175.735 176.094 -0.304 0.000 1.052 200 V CA -0.983 61.143 62.300 -0.291 0.000 0.908 200 V CB 2.465 34.166 31.823 -0.202 0.000 1.001 200 V HN 0.491 nan 8.190 nan 0.000 0.431 201 L N 3.295 124.315 121.223 -0.338 0.000 2.312 201 L HA 0.220 4.560 4.340 -0.000 0.000 0.287 201 L C 1.614 178.417 176.870 -0.111 0.000 1.091 201 L CA 0.099 54.794 54.840 -0.240 0.000 0.846 201 L CB 0.849 42.737 42.059 -0.286 0.000 1.219 201 L HN 0.805 nan 8.230 nan 0.000 0.439 202 S N 1.360 117.055 115.700 -0.008 0.000 2.368 202 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 202 S C 0.908 175.515 174.600 0.011 0.000 1.044 202 S CA 1.588 59.819 58.200 0.052 0.000 1.062 202 S CB -0.273 63.010 63.200 0.138 0.000 0.931 202 S HN 0.895 nan 8.310 nan 0.000 0.440 207 N N 1.450 120.103 118.700 -0.078 0.000 2.740 207 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 207 N C -1.248 174.156 175.510 -0.177 0.000 1.062 207 N CA 0.401 53.385 53.050 -0.111 0.000 0.704 207 N CB -0.549 37.900 38.487 -0.063 0.000 0.968 207 N HN 0.107 nan 8.380 nan 0.000 0.547 208 L N 1.600 122.698 121.223 -0.208 0.000 2.322 208 L HA 0.551 4.890 4.340 -0.000 0.000 0.281 208 L C -0.513 176.164 176.870 -0.321 0.000 1.014 208 L CA -0.707 53.992 54.840 -0.235 0.000 0.815 208 L CB 1.467 43.400 42.059 -0.210 0.000 1.247 208 L HN 0.185 nan 8.230 nan 0.000 0.421 209 L N 6.296 127.344 121.223 -0.291 0.000 2.281 209 L HA 0.376 4.716 4.340 -0.000 0.000 0.285 209 L C 0.634 177.343 176.870 -0.268 0.000 1.074 209 L CA 0.480 55.154 54.840 -0.276 0.000 0.817 209 L CB 0.624 42.556 42.059 -0.212 0.000 1.168 209 L HN 0.753 nan 8.230 nan 0.000 0.434 210 I N 1.437 121.807 120.570 -0.334 0.000 4.187 210 I HA 0.614 4.784 4.170 -0.000 0.000 0.326 210 I C 0.644 176.696 176.117 -0.107 0.000 1.302 210 I CA 0.082 61.176 61.300 -0.343 0.000 1.196 210 I CB 0.366 37.910 38.000 -0.759 0.000 1.095 210 I HN 0.597 nan 8.210 nan 0.000 0.411 211 G N 0.749 109.538 108.800 -0.018 0.000 2.677 211 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 211 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 211 G C -1.787 173.251 174.900 0.230 0.000 1.435 211 G CA -0.434 44.754 45.100 0.146 0.000 0.826 211 G HN -0.120 nan 8.290 nan 0.000 0.491 212 V N 0.772 120.855 119.914 0.281 0.000 2.487 212 V HA 0.367 4.487 4.120 -0.000 0.000 0.298 212 V C 0.374 176.580 176.094 0.187 0.000 1.028 212 V CA -0.760 61.659 62.300 0.198 0.000 0.860 212 V CB 1.665 33.525 31.823 0.061 0.000 0.991 212 V HN 0.671 nan 8.190 nan 0.000 0.427 213 V N 4.086 124.046 119.914 0.077 0.000 2.509 213 V HA 0.024 4.144 4.120 -0.000 0.000 0.297 213 V C 1.233 177.169 176.094 -0.263 0.000 1.014 213 V CA 1.363 63.441 62.300 -0.370 0.000 1.127 213 V CB 0.761 32.409 31.823 -0.292 0.000 0.925 213 V HN 1.089 nan 8.190 nan 0.000 0.480 214 S N 4.609 120.027 115.700 -0.470 0.000 2.811 214 S HA 0.401 4.871 4.470 -0.000 0.000 0.237 214 S C 0.058 174.476 174.600 -0.304 0.000 1.038 214 S CA 0.058 58.130 58.200 -0.213 0.000 0.881 214 S CB 0.372 63.469 63.200 -0.172 0.000 0.815 214 S HN 0.715 nan 8.310 nan 0.000 0.582 215 F N -0.406 119.210 119.950 -0.556 0.000 2.641 215 F HA 0.794 5.321 4.527 -0.000 0.000 0.308 215 F C -0.353 175.196 175.800 -0.420 0.000 1.105 215 F CA -1.243 56.379 58.000 -0.630 0.000 0.964 215 F CB 0.837 39.129 39.000 -1.179 0.000 1.294 215 F HN -0.113 nan 8.300 nan 0.000 0.442 216 V N 1.288 121.154 119.914 -0.081 0.000 6.864 216 V HA 0.553 4.673 4.120 -0.000 0.000 0.260 216 V C 1.513 177.732 176.094 0.207 0.000 1.672 216 V CA 0.429 62.694 62.300 -0.059 0.000 0.602 216 V CB 0.622 32.293 31.823 -0.254 0.000 1.589 216 V HN 1.056 nan 8.190 nan 0.000 0.353 217 G N -1.286 107.556 108.800 0.070 0.000 2.719 217 G HA2 0.163 4.123 3.960 -0.000 0.000 0.211 217 G HA3 0.163 4.123 3.960 -0.000 0.000 0.211 217 G C 1.312 176.244 174.900 0.053 0.000 1.140 217 G CA 0.918 46.068 45.100 0.082 0.000 0.790 217 G HN 0.716 nan 8.290 nan 0.000 0.529 218 A N -0.130 122.693 122.820 0.004 0.000 2.209 218 A HA 0.520 4.840 4.320 -0.000 0.000 0.212 218 A C 1.510 179.114 177.584 0.032 0.000 1.158 218 A CA 1.470 53.508 52.037 0.001 0.000 0.742 218 A CB -0.551 18.425 19.000 -0.040 0.000 0.790 218 A HN 1.726 nan 8.150 nan 0.000 0.472 219 G N -2.832 106.007 108.800 0.066 0.000 2.566 219 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.599 219 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.599 219 G C 0.423 175.308 174.900 -0.025 0.000 1.292 219 G CA -0.455 44.697 45.100 0.087 0.000 0.922 219 G HN 0.581 nan 8.290 nan 0.000 0.514 220 c N -0.490 118.063 118.600 -0.078 0.000 2.495 220 c HA 0.265 4.835 4.570 -0.000 0.000 0.275 220 c C 1.644 175.684 174.090 -0.083 0.000 1.392 220 c CA 1.145 57.385 56.329 -0.149 0.000 1.766 220 c CB -0.891 41.482 42.510 -0.228 0.000 1.933 220 c HN 0.631 nan 8.230 nan 0.000 0.519 221 E N 0.684 120.859 120.200 -0.041 0.000 2.511 221 E HA 0.111 4.460 4.350 -0.000 0.000 0.214 221 E C 0.719 177.307 176.600 -0.021 0.000 1.062 221 E CA -0.096 56.287 56.400 -0.029 0.000 1.213 221 E CB 0.189 29.880 29.700 -0.016 0.000 1.214 221 E HN 0.453 nan 8.360 nan 0.000 0.441 222 S N -0.376 115.308 115.700 -0.026 0.000 2.539 222 S HA 0.162 4.631 4.470 -0.000 0.000 0.221 222 S C 1.446 176.032 174.600 -0.024 0.000 0.987 222 S CA 0.266 58.452 58.200 -0.024 0.000 0.929 222 S CB 0.947 64.129 63.200 -0.030 0.000 0.832 222 S HN 0.561 nan 8.310 nan 0.000 0.492 223 G N 2.270 111.057 108.800 -0.021 0.000 2.166 223 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 223 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 223 G C 0.033 174.926 174.900 -0.011 0.000 0.986 223 G CA 0.236 45.330 45.100 -0.010 0.000 0.683 223 G HN 0.367 nan 8.290 nan 0.000 0.527 224 K N 1.005 121.389 120.400 -0.028 0.000 2.154 224 K HA 0.365 4.685 4.320 -0.000 0.000 0.264 224 K C -1.998 174.611 176.600 0.015 0.000 1.008 224 K CA -1.513 54.754 56.287 -0.034 0.000 0.937 224 K CB 1.255 33.691 32.500 -0.107 0.000 1.002 224 K HN 0.145 nan 8.250 nan 0.000 0.469 225 P HA 0.081 nan 4.420 nan 0.000 0.272 225 P C -0.419 176.962 177.300 0.136 0.000 1.230 225 P CA -0.320 62.854 63.100 0.123 0.000 0.788 225 P CB 0.661 32.467 31.700 0.177 0.000 0.949 226 V N 1.438 121.336 119.914 -0.027 0.000 2.483 226 V HA 0.539 4.659 4.120 -0.000 0.000 0.295 226 V C 0.988 176.766 176.094 -0.527 0.000 1.035 226 V CA -0.340 61.782 62.300 -0.297 0.000 0.896 226 V CB 1.503 33.052 31.823 -0.457 0.000 0.986 226 V HN 0.775 nan 8.190 nan 0.000 0.447 227 G N 2.886 111.007 108.800 -1.131 0.000 2.377 227 G HA2 0.647 4.607 3.960 -0.000 0.000 0.299 227 G HA3 0.647 4.607 3.960 -0.000 0.000 0.299 227 G C -1.276 172.875 174.900 -1.248 0.000 1.150 227 G CA -0.113 44.122 45.100 -1.441 0.000 0.847 227 G HN 0.373 nan 8.290 nan 0.000 0.501 228 F N -0.337 119.282 119.950 -0.551 0.000 2.603 228 F HA 0.471 4.998 4.527 -0.000 0.000 0.317 228 F C 0.543 176.276 175.800 -0.111 0.000 1.066 228 F CA -0.834 56.985 58.000 -0.301 0.000 0.941 228 F CB 2.304 41.190 39.000 -0.189 0.000 1.291 228 F HN 0.299 nan 8.300 nan 0.000 0.472 229 S N 1.229 117.023 115.700 0.157 0.000 2.499 229 S HA 0.256 4.726 4.470 -0.000 0.000 0.275 229 S C 0.043 174.793 174.600 0.250 0.000 1.257 229 S CA -0.635 57.672 58.200 0.178 0.000 1.050 229 S CB 0.427 63.634 63.200 0.013 0.000 0.937 229 S HN 0.513 nan 8.310 nan 0.000 0.490 230 R N 3.479 124.152 120.500 0.288 0.000 2.345 230 R HA 0.142 4.482 4.340 -0.000 0.000 0.331 230 R C 0.780 177.237 176.300 0.261 0.000 1.067 230 R CA -0.172 56.062 56.100 0.224 0.000 0.962 230 R CB -0.078 30.318 30.300 0.159 0.000 0.987 230 R HN 0.551 nan 8.270 nan 0.000 0.451 231 V N 3.382 123.417 119.914 0.200 0.000 2.392 231 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 231 V C 2.376 178.559 176.094 0.149 0.000 1.059 231 V CA 2.455 64.867 62.300 0.186 0.000 1.051 231 V CB -0.713 31.153 31.823 0.071 0.000 0.658 231 V HN 0.973 nan 8.190 nan 0.000 0.455 232 T N -2.796 111.828 114.554 0.117 0.000 2.849 232 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 232 T C 1.801 176.499 174.700 -0.003 0.000 1.066 232 T CA 1.710 63.854 62.100 0.073 0.000 1.130 232 T CB -0.439 68.482 68.868 0.088 0.000 0.864 232 T HN 0.418 nan 8.240 nan 0.000 0.481 233 S N 0.340 115.991 115.700 -0.082 0.000 2.522 233 S HA 0.135 4.605 4.470 -0.000 0.000 0.227 233 S C 0.515 174.752 174.600 -0.605 0.000 0.986 233 S CA 0.208 58.195 58.200 -0.354 0.000 0.929 233 S CB -0.304 62.590 63.200 -0.510 0.000 0.769 233 S HN 0.723 nan 8.310 nan 0.000 0.529 234 Y N -0.439 119.917 120.300 0.094 0.000 2.557 234 Y HA 0.369 4.919 4.550 -0.000 0.000 0.247 234 Y C 1.631 177.654 175.900 0.204 0.000 1.164 234 Y CA -0.464 57.736 58.100 0.166 0.000 1.218 234 Y CB -0.091 38.452 38.460 0.138 0.000 1.210 234 Y HN 0.126 nan 8.280 nan 0.000 0.529 235 M N 0.647 120.356 119.600 0.181 0.000 2.213 235 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 235 M C 1.750 178.146 176.300 0.160 0.000 1.062 235 M CA 1.522 56.900 55.300 0.130 0.000 1.105 235 M CB -0.812 31.830 32.600 0.070 0.000 1.385 235 M HN 0.455 nan 8.290 nan 0.000 0.417 236 D N -1.504 118.993 120.400 0.162 0.000 2.117 236 D HA -0.241 4.399 4.640 -0.000 0.000 0.198 236 D C 2.012 178.420 176.300 0.180 0.000 0.982 236 D CA 0.986 55.073 54.000 0.145 0.000 0.828 236 D CB -1.101 39.770 40.800 0.118 0.000 0.967 236 D HN 0.514 nan 8.370 nan 0.000 0.464 237 W N 1.603 122.957 121.300 0.089 0.000 2.358 237 W HA -0.016 4.644 4.660 -0.000 0.000 0.303 237 W C 2.251 178.789 176.519 0.031 0.000 1.208 237 W CA 1.437 58.831 57.345 0.083 0.000 1.274 237 W CB -0.284 29.298 29.460 0.204 0.000 1.138 237 W HN -0.124 nan 8.180 nan 0.000 0.515 238 I N 0.430 121.098 120.570 0.163 0.000 2.179 238 I HA -0.366 3.804 4.170 -0.000 0.000 0.242 238 I C 2.487 178.505 176.117 -0.165 0.000 1.088 238 I CA 1.720 62.964 61.300 -0.094 0.000 1.357 238 I CB -0.801 37.223 38.000 0.040 0.000 1.051 238 I HN 0.114 nan 8.210 nan 0.000 0.409 239 Q N 0.266 120.074 119.800 0.014 0.000 2.079 239 Q HA -0.242 4.097 4.340 -0.000 0.000 0.200 239 Q C 2.263 178.187 176.000 -0.127 0.000 0.974 239 Q CA 1.343 57.158 55.803 0.020 0.000 0.840 239 Q CB -0.155 28.648 28.738 0.108 0.000 0.898 239 Q HN 0.565 nan 8.270 nan 0.000 0.430 240 Q N 0.590 120.301 119.800 -0.149 0.000 2.061 240 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 240 Q C 1.552 177.377 176.000 -0.292 0.000 0.984 240 Q CA 1.705 57.399 55.803 -0.182 0.000 0.846 240 Q CB -0.090 28.553 28.738 -0.158 0.000 0.902 240 Q HN 0.396 nan 8.270 nan 0.000 0.421 241 N N -0.833 117.562 118.700 -0.509 0.000 2.409 241 N HA -0.083 4.657 4.740 -0.000 0.000 0.179 241 N C 1.490 176.650 175.510 -0.584 0.000 1.032 241 N CA 1.488 54.188 53.050 -0.583 0.000 0.898 241 N CB 0.217 38.133 38.487 -0.952 0.000 0.971 241 N HN 0.309 nan 8.380 nan 0.000 0.441 242 T N -4.138 110.014 114.554 -0.669 0.000 3.037 242 T HA 0.255 4.605 4.350 -0.000 0.000 0.251 242 T C 1.561 176.068 174.700 -0.322 0.000 1.079 242 T CA 0.343 61.916 62.100 -0.878 0.000 1.067 242 T CB 0.138 68.347 68.868 -1.099 0.000 0.948 242 T HN 0.172 nan 8.240 nan 0.000 0.496 243 G N 1.540 110.202 108.800 -0.229 0.000 2.160 243 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.251 243 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.251 243 G C -0.062 174.760 174.900 -0.130 0.000 1.008 243 G CA 0.323 45.350 45.100 -0.121 0.000 0.724 243 G HN 0.669 nan 8.290 nan 0.000 0.514 244 I N -0.541 119.907 120.570 -0.204 0.000 2.530 244 I HA 0.470 4.640 4.170 -0.000 0.000 0.297 244 I C 0.079 175.931 176.117 -0.442 0.000 1.011 244 I CA -1.013 60.089 61.300 -0.331 0.000 1.107 244 I CB 1.964 39.706 38.000 -0.430 0.000 1.285 244 I HN -0.070 nan 8.210 nan 0.000 0.436 245 K N 5.080 125.197 120.400 -0.472 0.000 2.182 245 K HA 0.639 4.959 4.320 -0.000 0.000 0.262 245 K C -1.233 175.037 176.600 -0.550 0.000 0.957 245 K CA -0.264 55.818 56.287 -0.342 0.000 0.842 245 K CB 1.475 33.880 32.500 -0.157 0.000 1.099 245 K HN 0.224 nan 8.250 nan 0.000 0.438 246 F N 0.000 119.947 119.950 -0.006 0.000 2.286 246 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 246 F CA 0.000 58.003 58.000 0.005 0.000 1.383 246 F CB 0.000 39.003 39.000 0.006 0.000 1.145 246 F HN 0.000 nan 8.300 nan 0.000 0.574