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 3lfj_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMWKIVFAR IDDRLIHGQV MTRWMKGFPE ASIVIIDDEL AVDEFMKNIY DATA SEQUENCE TMAAPPGVKV KVFGVDAALK EWSQKTSVEE KVFLLFKNID TCKRVMDGGL DATA SEQUENCE PITTLNIGGV AKTPQRKGIS QSVSLSEDEV KTLLELKTKY NVDVYLQMIP DATA SEQUENCE DSEKIHLTTV VEKYFP 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.463 174.600 -0.228 0.000 1.055 -1 S CA 0.000 58.122 58.200 -0.131 0.000 1.107 -1 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 0 H N 1.114 120.065 119.070 -0.197 0.000 2.852 0 H HA 0.156 4.710 4.556 -0.004 0.000 0.362 0 H C 1.399 176.595 175.328 -0.221 0.000 1.122 0 H CA 0.177 55.994 56.048 -0.385 0.000 1.419 0 H CB 0.301 29.688 29.762 -0.624 0.000 1.401 0 H HN 0.564 nan 8.280 nan 0.000 0.609 1 M N 1.638 121.128 119.600 -0.184 0.000 2.144 1 M HA -0.110 4.368 4.480 -0.004 0.000 0.260 1 M C -0.511 175.910 176.300 0.201 0.000 1.067 1 M CA 1.520 56.768 55.300 -0.088 0.000 1.095 1 M CB 0.317 32.739 32.600 -0.297 0.000 1.365 1 M HN 0.432 nan 8.290 nan 0.000 0.406 2 W N 0.732 122.104 121.300 0.121 0.000 2.573 2 W HA 0.470 5.128 4.660 -0.005 0.000 0.326 2 W C -0.326 176.310 176.519 0.196 0.000 1.049 2 W CA -1.447 55.996 57.345 0.163 0.000 1.220 2 W CB 0.455 30.035 29.460 0.199 0.000 1.373 2 W HN -0.092 nan 8.180 nan 0.000 0.507 3 K N 3.478 124.088 120.400 0.349 0.000 2.263 3 K HA 0.493 4.811 4.320 -0.004 0.000 0.272 3 K C -0.576 176.121 176.600 0.161 0.000 1.033 3 K CA -0.468 55.964 56.287 0.242 0.000 0.884 3 K CB 0.521 33.126 32.500 0.174 0.000 1.107 3 K HN 0.471 nan 8.250 nan 0.000 0.460 4 I N 6.137 126.782 120.570 0.125 0.000 2.322 4 I HA -0.013 4.154 4.170 -0.004 0.000 0.292 4 I C 1.329 177.430 176.117 -0.027 0.000 1.060 4 I CA -0.395 60.905 61.300 0.000 0.000 1.309 4 I CB 1.224 39.193 38.000 -0.052 0.000 1.415 4 I HN 0.540 nan 8.210 nan 0.000 0.492 5 V N 4.371 124.245 119.914 -0.066 0.000 3.354 5 V HA 0.301 4.419 4.120 -0.004 0.000 0.258 5 V C 0.198 176.216 176.094 -0.126 0.000 1.159 5 V CA 0.600 62.889 62.300 -0.019 0.000 1.125 5 V CB -0.183 31.685 31.823 0.075 0.000 0.774 5 V HN 0.557 nan 8.190 nan 0.000 0.464 6 F N -0.448 119.129 119.950 -0.622 0.000 2.744 6 F HA 0.770 5.295 4.527 -0.003 0.000 0.311 6 F C -0.941 174.324 175.800 -0.891 0.000 1.144 6 F CA -0.437 57.042 58.000 -0.868 0.000 0.938 6 F CB 1.419 39.477 39.000 -1.571 0.000 1.292 6 F HN 0.120 nan 8.300 nan 0.000 0.444 7 A N 3.666 125.797 122.820 -1.148 0.000 2.455 7 A HA 0.866 5.184 4.320 -0.004 0.000 0.300 7 A C -1.592 175.540 177.584 -0.753 0.000 1.040 7 A CA -0.685 50.915 52.037 -0.729 0.000 0.697 7 A CB 2.004 20.781 19.000 -0.373 0.000 1.265 7 A HN 0.849 nan 8.150 nan 0.000 0.407 8 R N 2.112 122.384 120.500 -0.381 0.000 2.673 8 R HA 0.737 5.074 4.340 -0.004 0.000 0.281 8 R C -1.905 174.379 176.300 -0.027 0.000 0.991 8 R CA -0.641 55.312 56.100 -0.246 0.000 0.896 8 R CB 1.366 31.578 30.300 -0.148 0.000 1.201 8 R HN 0.663 nan 8.270 nan 0.000 0.457 9 I N 3.077 123.616 120.570 -0.051 0.000 2.339 9 I HA 0.297 4.465 4.170 -0.004 0.000 0.290 9 I C -0.928 175.195 176.117 0.011 0.000 0.994 9 I CA -0.395 60.915 61.300 0.018 0.000 1.191 9 I CB 1.787 39.763 38.000 -0.041 0.000 1.343 9 I HN 0.519 nan 8.210 nan 0.000 0.458 10 D N 5.536 125.957 120.400 0.036 0.000 2.613 10 D HA 0.076 4.713 4.640 -0.004 0.000 0.230 10 D C 0.115 176.436 176.300 0.035 0.000 1.365 10 D CA -0.428 53.604 54.000 0.054 0.000 0.976 10 D CB 1.474 42.341 40.800 0.112 0.000 1.415 10 D HN 0.571 nan 8.370 nan 0.000 0.589 11 D N 2.473 122.885 120.400 0.019 0.000 2.378 11 D HA -0.097 4.540 4.640 -0.004 0.000 0.222 11 D C 0.846 177.153 176.300 0.011 0.000 0.980 11 D CA 0.504 54.512 54.000 0.014 0.000 0.907 11 D CB 0.087 40.893 40.800 0.010 0.000 0.899 11 D HN 0.313 nan 8.370 nan 0.000 0.527 12 R N -0.147 120.344 120.500 -0.016 0.000 2.509 12 R HA 0.325 4.663 4.340 -0.004 0.000 0.300 12 R C 0.772 177.138 176.300 0.110 0.000 0.985 12 R CA -0.302 55.794 56.100 -0.007 0.000 1.092 12 R CB 0.417 30.561 30.300 -0.261 0.000 1.237 12 R HN 0.090 nan 8.270 nan 0.000 0.546 13 L N -0.013 121.223 121.223 0.021 0.000 5.531 13 L HA -0.356 3.981 4.340 -0.004 0.000 0.053 13 L C 0.352 177.187 176.870 -0.058 0.000 2.831 13 L CA 1.344 56.077 54.840 -0.180 0.000 1.552 13 L CB -0.859 40.771 42.059 -0.715 0.000 2.889 13 L HN 0.139 nan 8.230 nan 0.000 0.964 14 I N 1.541 121.965 120.570 -0.245 0.000 2.291 14 I HA 0.254 4.422 4.170 -0.004 0.000 0.292 14 I C -0.274 175.976 176.117 0.221 0.000 1.064 14 I CA -0.142 61.146 61.300 -0.020 0.000 1.269 14 I CB 0.251 38.242 38.000 -0.014 0.000 1.418 14 I HN 0.430 nan 8.210 nan 0.000 0.485 15 H N 3.476 122.599 119.070 0.089 0.000 2.930 15 H HA 0.757 5.310 4.556 -0.004 0.000 0.371 15 H C 0.258 175.632 175.328 0.076 0.000 1.169 15 H CA -0.299 55.814 56.048 0.108 0.000 1.157 15 H CB 1.182 31.012 29.762 0.113 0.000 1.789 15 H HN 0.670 nan 8.280 nan 0.000 0.547 16 G N 1.605 110.471 108.800 0.109 0.000 2.594 16 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.297 16 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.297 16 G C 0.374 175.256 174.900 -0.030 0.000 1.273 16 G CA 0.612 45.740 45.100 0.046 0.000 0.974 16 G HN 0.697 nan 8.290 nan 0.000 0.552 17 Q N -0.153 119.622 119.800 -0.043 0.000 2.247 17 Q HA 0.329 4.666 4.340 -0.004 0.000 0.204 17 Q C 2.726 178.679 176.000 -0.078 0.000 0.872 17 Q CA 0.620 56.391 55.803 -0.054 0.000 0.951 17 Q CB 0.550 29.264 28.738 -0.039 0.000 1.099 17 Q HN 0.446 nan 8.270 nan 0.000 0.501 18 V N 0.640 120.475 119.914 -0.131 0.000 2.287 18 V HA -0.265 3.852 4.120 -0.004 0.000 0.248 18 V C 2.137 178.268 176.094 0.062 0.000 1.053 18 V CA 1.530 63.789 62.300 -0.069 0.000 1.027 18 V CB -0.351 31.342 31.823 -0.216 0.000 0.646 18 V HN 0.350 nan 8.190 nan 0.000 0.447 19 M N -0.609 118.973 119.600 -0.030 0.000 2.394 19 M HA -0.079 4.399 4.480 -0.004 0.000 0.264 19 M C 2.191 178.462 176.300 -0.049 0.000 1.073 19 M CA 1.442 56.725 55.300 -0.028 0.000 1.111 19 M CB -1.482 31.028 32.600 -0.149 0.000 1.401 19 M HN 0.413 nan 8.290 nan 0.000 0.448 20 T N 0.370 114.890 114.554 -0.057 0.000 2.746 20 T HA -0.103 4.245 4.350 -0.004 0.000 0.267 20 T C 1.968 176.629 174.700 -0.066 0.000 1.039 20 T CA 1.120 63.184 62.100 -0.060 0.000 1.142 20 T CB -0.092 68.742 68.868 -0.056 0.000 0.866 20 T HN 0.405 nan 8.240 nan 0.000 0.444 21 R N -0.151 120.294 120.500 -0.091 0.000 2.073 21 R HA -0.084 4.254 4.340 -0.004 0.000 0.234 21 R C 2.347 178.537 176.300 -0.183 0.000 1.134 21 R CA 1.616 57.610 56.100 -0.175 0.000 0.952 21 R CB -0.454 29.684 30.300 -0.270 0.000 0.850 21 R HN 0.444 nan 8.270 nan 0.000 0.433 22 W N 0.523 121.774 121.300 -0.081 0.000 2.358 22 W HA -0.113 4.545 4.660 -0.004 0.000 0.303 22 W C 2.229 178.748 176.519 -0.000 0.000 1.208 22 W CA 0.496 57.820 57.345 -0.034 0.000 1.274 22 W CB -0.077 29.339 29.460 -0.072 0.000 1.138 22 W HN 0.007 nan 8.180 nan 0.000 0.515 23 M N 0.224 119.882 119.600 0.096 0.000 2.476 23 M HA -0.107 4.371 4.480 -0.004 0.000 0.262 23 M C 1.669 178.014 176.300 0.075 0.000 1.079 23 M CA 1.136 56.486 55.300 0.083 0.000 1.104 23 M CB -1.131 31.436 32.600 -0.055 0.000 1.409 23 M HN -0.111 nan 8.290 nan 0.000 0.467 24 K N 0.028 120.424 120.400 -0.006 0.000 2.211 24 K HA -0.040 4.277 4.320 -0.004 0.000 0.204 24 K C 1.922 178.451 176.600 -0.119 0.000 1.047 24 K CA 1.339 57.589 56.287 -0.060 0.000 0.935 24 K CB -0.933 31.510 32.500 -0.094 0.000 0.728 24 K HN 0.460 nan 8.250 nan 0.000 0.452 25 G N -0.706 107.976 108.800 -0.197 0.000 2.813 25 G HA2 -0.012 3.945 3.960 -0.004 0.000 0.209 25 G HA3 -0.012 3.945 3.960 -0.004 0.000 0.209 25 G C 0.078 174.454 174.900 -0.874 0.000 1.150 25 G CA -0.092 44.685 45.100 -0.538 0.000 0.785 25 G HN 0.137 nan 8.290 nan 0.000 0.535 26 F N -0.197 119.785 119.950 0.055 0.000 2.646 26 F HA 0.345 4.869 4.527 -0.004 0.000 0.336 26 F C -1.795 174.034 175.800 0.049 0.000 1.437 26 F CA -2.152 55.898 58.000 0.083 0.000 1.142 26 F CB 1.856 40.961 39.000 0.176 0.000 1.530 26 F HN -0.131 nan 8.300 nan 0.000 0.591 27 P HA -0.189 nan 4.420 nan 0.000 0.216 27 P C 1.422 178.768 177.300 0.076 0.000 1.154 27 P CA 2.288 65.425 63.100 0.062 0.000 0.865 27 P CB 0.311 32.028 31.700 0.028 0.000 0.789 28 E N -1.450 118.811 120.200 0.101 0.000 2.481 28 E HA 0.494 4.841 4.350 -0.004 0.000 0.198 28 E C 0.865 177.519 176.600 0.090 0.000 1.027 28 E CA 0.227 56.677 56.400 0.082 0.000 0.900 28 E CB -0.338 29.408 29.700 0.077 0.000 0.993 28 E HN 0.367 nan 8.360 nan 0.000 0.482 29 A N 0.292 123.185 122.820 0.121 0.000 2.302 29 A HA 0.699 5.016 4.320 -0.004 0.000 0.285 29 A C 0.454 178.065 177.584 0.045 0.000 1.105 29 A CA -0.162 51.935 52.037 0.099 0.000 0.816 29 A CB 0.974 20.070 19.000 0.160 0.000 1.067 29 A HN 0.261 nan 8.150 nan 0.000 0.489 30 S N -0.059 115.641 115.700 0.001 0.000 2.687 30 S HA 0.577 5.045 4.470 -0.004 0.000 0.283 30 S C -0.198 174.361 174.600 -0.067 0.000 1.170 30 S CA -0.332 57.846 58.200 -0.037 0.000 1.008 30 S CB 0.902 64.072 63.200 -0.049 0.000 1.026 30 S HN 0.514 nan 8.310 nan 0.000 0.541 31 I N 1.934 122.449 120.570 -0.091 0.000 2.315 31 I HA 0.316 4.483 4.170 -0.004 0.000 0.291 31 I C -0.966 175.071 176.117 -0.132 0.000 1.006 31 I CA -0.502 60.729 61.300 -0.114 0.000 1.265 31 I CB 1.188 39.098 38.000 -0.151 0.000 1.387 31 I HN 0.180 nan 8.210 nan 0.000 0.475 32 V N 8.015 127.812 119.914 -0.196 0.000 2.350 32 V HA 0.389 4.507 4.120 -0.004 0.000 0.285 32 V C 0.154 176.108 176.094 -0.234 0.000 1.014 32 V CA -0.459 61.705 62.300 -0.227 0.000 0.831 32 V CB 1.503 33.009 31.823 -0.529 0.000 1.000 32 V HN 0.480 nan 8.190 nan 0.000 0.433 33 I N 6.128 126.613 120.570 -0.140 0.000 2.342 33 I HA 0.408 4.576 4.170 -0.004 0.000 0.291 33 I C -0.285 175.767 176.117 -0.108 0.000 1.010 33 I CA -0.124 61.066 61.300 -0.183 0.000 1.308 33 I CB 1.171 39.086 38.000 -0.141 0.000 1.400 33 I HN 0.429 nan 8.210 nan 0.000 0.488 34 I N 5.975 126.402 120.570 -0.239 0.000 2.354 34 I HA 0.348 4.515 4.170 -0.004 0.000 0.286 34 I C -0.933 175.211 176.117 0.045 0.000 1.007 34 I CA -0.107 61.161 61.300 -0.053 0.000 1.167 34 I CB 1.193 39.144 38.000 -0.082 0.000 1.320 34 I HN 0.570 nan 8.210 nan 0.000 0.458 35 D N 3.768 124.223 120.400 0.091 0.000 2.871 35 D HA 0.167 4.805 4.640 -0.004 0.000 0.209 35 D C 0.058 176.415 176.300 0.095 0.000 1.292 35 D CA -0.351 53.709 54.000 0.099 0.000 0.869 35 D CB 1.696 42.540 40.800 0.072 0.000 1.663 35 D HN 0.299 nan 8.370 nan 0.000 0.557 36 D N 1.863 122.317 120.400 0.090 0.000 2.178 36 D HA -0.091 4.546 4.640 -0.004 0.000 0.202 36 D C 1.277 177.618 176.300 0.068 0.000 0.974 36 D CA 0.941 54.987 54.000 0.078 0.000 0.841 36 D CB 0.375 41.215 40.800 0.066 0.000 0.953 36 D HN 0.577 nan 8.370 nan 0.000 0.478 37 E N -0.063 120.178 120.200 0.068 0.000 2.047 37 E HA -0.123 4.224 4.350 -0.004 0.000 0.191 37 E C 2.017 178.663 176.600 0.077 0.000 0.987 37 E CA 0.291 56.731 56.400 0.066 0.000 0.799 37 E CB -0.029 29.711 29.700 0.066 0.000 0.752 37 E HN 0.097 nan 8.360 nan 0.000 0.449 38 L N 0.901 122.179 121.223 0.092 0.000 2.141 38 L HA -0.042 4.295 4.340 -0.004 0.000 0.209 38 L C 2.132 179.049 176.870 0.079 0.000 1.094 38 L CA 1.540 56.446 54.840 0.111 0.000 0.763 38 L CB -0.407 41.734 42.059 0.138 0.000 0.908 38 L HN 0.007 nan 8.230 nan 0.000 0.437 39 A N -0.823 122.035 122.820 0.064 0.000 2.024 39 A HA -0.139 4.178 4.320 -0.004 0.000 0.220 39 A C 1.989 179.592 177.584 0.032 0.000 1.164 39 A CA 1.924 53.986 52.037 0.041 0.000 0.643 39 A CB -0.950 18.083 19.000 0.055 0.000 0.806 39 A HN 0.511 nan 8.150 nan 0.000 0.451 40 V N -3.329 116.610 119.914 0.043 0.000 3.578 40 V HA 0.223 4.340 4.120 -0.004 0.000 0.290 40 V C 0.131 176.251 176.094 0.042 0.000 1.376 40 V CA 0.409 62.731 62.300 0.036 0.000 1.083 40 V CB 0.025 31.868 31.823 0.034 0.000 0.911 40 V HN 0.316 nan 8.190 nan 0.000 0.433 41 D N 1.467 121.901 120.400 0.057 0.000 2.485 41 D HA 0.205 4.842 4.640 -0.004 0.000 0.221 41 D C 1.147 177.494 176.300 0.078 0.000 1.112 41 D CA -0.082 53.963 54.000 0.075 0.000 0.911 41 D CB 1.122 41.978 40.800 0.092 0.000 1.019 41 D HN 0.310 nan 8.370 nan 0.000 0.516 42 E N 2.414 122.658 120.200 0.074 0.000 2.150 42 E HA -0.159 4.188 4.350 -0.004 0.000 0.193 42 E C 1.462 178.098 176.600 0.059 0.000 0.985 42 E CA 0.500 56.931 56.400 0.053 0.000 0.814 42 E CB 0.027 29.754 29.700 0.045 0.000 0.752 42 E HN 0.561 nan 8.360 nan 0.000 0.466 43 F N 1.241 121.169 119.950 -0.036 0.000 2.075 43 F HA -0.217 4.308 4.527 -0.004 0.000 0.297 43 F C 2.265 178.006 175.800 -0.098 0.000 1.113 43 F CA 1.349 59.315 58.000 -0.057 0.000 1.218 43 F CB 0.006 38.974 39.000 -0.053 0.000 0.984 43 F HN -0.068 nan 8.300 nan 0.000 0.472 44 M N 0.249 119.900 119.600 0.085 0.000 2.319 44 M HA -0.114 4.363 4.480 -0.004 0.000 0.265 44 M C 1.968 178.164 176.300 -0.174 0.000 1.068 44 M CA 1.311 56.524 55.300 -0.144 0.000 1.118 44 M CB -1.071 31.502 32.600 -0.045 0.000 1.395 44 M HN 0.142 nan 8.290 nan 0.000 0.435 45 K N 0.070 120.459 120.400 -0.019 0.000 2.063 45 K HA -0.196 4.121 4.320 -0.004 0.000 0.208 45 K C 1.805 178.374 176.600 -0.052 0.000 1.048 45 K CA 1.634 57.935 56.287 0.024 0.000 0.928 45 K CB -0.283 32.227 32.500 0.017 0.000 0.713 45 K HN 0.264 nan 8.250 nan 0.000 0.442 46 N N 1.090 119.704 118.700 -0.143 0.000 2.142 46 N HA -0.127 4.610 4.740 -0.004 0.000 0.186 46 N C 1.653 177.025 175.510 -0.230 0.000 1.023 46 N CA 0.953 53.894 53.050 -0.182 0.000 0.852 46 N CB 0.026 38.373 38.487 -0.234 0.000 0.998 46 N HN -0.019 nan 8.380 nan 0.000 0.424 47 I N 0.271 120.614 120.570 -0.378 0.000 2.163 47 I HA -0.280 3.888 4.170 -0.004 0.000 0.243 47 I C 1.561 177.552 176.117 -0.210 0.000 1.085 47 I CA 1.399 62.472 61.300 -0.377 0.000 1.347 47 I CB -1.469 36.212 38.000 -0.532 0.000 1.044 47 I HN 0.223 nan 8.210 nan 0.000 0.408 48 Y N 1.311 121.570 120.300 -0.068 0.000 2.242 48 Y HA -0.139 4.409 4.550 -0.004 0.000 0.291 48 Y C 2.863 178.730 175.900 -0.054 0.000 1.137 48 Y CA 1.218 59.293 58.100 -0.042 0.000 1.181 48 Y CB -1.555 36.889 38.460 -0.026 0.000 0.989 48 Y HN 0.159 nan 8.280 nan 0.000 0.527 49 T N -0.176 114.422 114.554 0.072 0.000 2.746 49 T HA -0.159 4.189 4.350 -0.004 0.000 0.267 49 T C 1.937 176.633 174.700 -0.006 0.000 1.039 49 T CA 1.417 63.527 62.100 0.017 0.000 1.142 49 T CB -0.196 68.664 68.868 -0.013 0.000 0.866 49 T HN 0.143 nan 8.240 nan 0.000 0.444 50 M N 1.016 120.598 119.600 -0.030 0.000 2.296 50 M HA 0.182 4.660 4.480 -0.004 0.000 0.265 50 M C 2.471 178.761 176.300 -0.017 0.000 1.064 50 M CA 0.644 55.922 55.300 -0.037 0.000 1.109 50 M CB -1.286 31.273 32.600 -0.069 0.000 1.396 50 M HN 0.266 nan 8.290 nan 0.000 0.430 51 A N 0.019 122.845 122.820 0.010 0.000 2.218 51 A HA 0.466 4.783 4.320 -0.004 0.000 0.209 51 A C 1.256 178.851 177.584 0.017 0.000 1.168 51 A CA 0.387 52.441 52.037 0.030 0.000 0.804 51 A CB -0.520 18.534 19.000 0.089 0.000 0.834 51 A HN 0.362 nan 8.150 nan 0.000 0.482 52 A N 0.935 123.759 122.820 0.006 0.000 2.425 52 A HA 0.510 4.827 4.320 -0.004 0.000 0.242 52 A C -2.320 175.246 177.584 -0.030 0.000 1.077 52 A CA -1.041 50.984 52.037 -0.019 0.000 0.781 52 A CB -0.448 18.538 19.000 -0.024 0.000 1.020 52 A HN 0.236 nan 8.150 nan 0.000 0.494 53 P HA 0.217 nan 4.420 nan 0.000 0.266 53 P C -2.472 174.808 177.300 -0.033 0.000 1.195 53 P CA -0.676 62.398 63.100 -0.043 0.000 0.768 53 P CB -0.322 31.344 31.700 -0.057 0.000 0.838 54 P HA 0.034 nan 4.420 nan 0.000 0.262 54 P C 0.992 178.280 177.300 -0.020 0.000 1.182 54 P CA 1.266 64.353 63.100 -0.022 0.000 0.761 54 P CB 0.026 31.714 31.700 -0.020 0.000 0.795 55 G N 1.283 110.074 108.800 -0.016 0.000 2.148 55 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.254 55 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.254 55 G C -0.096 174.797 174.900 -0.011 0.000 0.981 55 G CA -0.111 44.983 45.100 -0.011 0.000 0.670 55 G HN 0.536 nan 8.290 nan 0.000 0.528 56 V N 0.803 120.705 119.914 -0.019 0.000 2.409 56 V HA 0.606 4.723 4.120 -0.004 0.000 0.291 56 V C 0.581 176.658 176.094 -0.027 0.000 1.020 56 V CA -0.449 61.835 62.300 -0.025 0.000 0.848 56 V CB 1.560 33.355 31.823 -0.046 0.000 0.990 56 V HN 0.450 nan 8.190 nan 0.000 0.430 57 K N 4.299 124.688 120.400 -0.020 0.000 2.326 57 K HA 0.521 4.838 4.320 -0.004 0.000 0.275 57 K C -0.712 175.869 176.600 -0.031 0.000 1.018 57 K CA -0.186 56.091 56.287 -0.017 0.000 0.962 57 K CB 1.283 33.782 32.500 -0.002 0.000 0.953 57 K HN 0.551 nan 8.250 nan 0.000 0.475 58 V N 5.219 125.116 119.914 -0.028 0.000 2.540 58 V HA 0.550 4.667 4.120 -0.004 0.000 0.302 58 V C -0.563 175.514 176.094 -0.029 0.000 1.035 58 V CA -0.937 61.340 62.300 -0.037 0.000 0.873 58 V CB 1.934 33.739 31.823 -0.029 0.000 0.992 58 V HN 0.799 nan 8.190 nan 0.000 0.428 59 K N 3.202 123.587 120.400 -0.026 0.000 2.375 59 K HA 0.764 5.081 4.320 -0.004 0.000 0.249 59 K C -1.299 175.278 176.600 -0.039 0.000 0.942 59 K CA -0.697 55.570 56.287 -0.033 0.000 0.806 59 K CB 2.752 35.306 32.500 0.090 0.000 1.227 59 K HN 0.381 nan 8.250 nan 0.000 0.430 60 V N 3.193 123.009 119.914 -0.164 0.000 2.540 60 V HA 0.561 4.679 4.120 -0.004 0.000 0.302 60 V C -0.973 174.968 176.094 -0.255 0.000 1.035 60 V CA -0.783 61.460 62.300 -0.095 0.000 0.873 60 V CB 1.046 32.838 31.823 -0.052 0.000 0.992 60 V HN 0.569 nan 8.190 nan 0.000 0.428 61 F N 1.388 121.367 119.950 0.048 0.000 2.576 61 F HA 0.748 5.272 4.527 -0.004 0.000 0.313 61 F C 0.908 176.752 175.800 0.073 0.000 1.078 61 F CA -0.569 57.486 58.000 0.091 0.000 0.921 61 F CB 2.028 41.134 39.000 0.176 0.000 1.232 61 F HN 0.631 nan 8.300 nan 0.000 0.459 62 G N 0.792 109.745 108.800 0.255 0.000 2.634 62 G HA2 0.344 4.302 3.960 -0.004 0.000 0.255 62 G HA3 0.344 4.302 3.960 -0.004 0.000 0.255 62 G C 0.820 175.841 174.900 0.202 0.000 1.205 62 G CA -0.574 44.637 45.100 0.185 0.000 0.884 62 G HN 0.533 nan 8.290 nan 0.000 0.549 63 V N 0.506 120.506 119.914 0.144 0.000 2.255 63 V HA -0.164 3.953 4.120 -0.004 0.000 0.247 63 V C 2.583 178.737 176.094 0.099 0.000 1.051 63 V CA 2.386 64.758 62.300 0.121 0.000 1.018 63 V CB -0.491 31.383 31.823 0.085 0.000 0.641 63 V HN 0.640 nan 8.190 nan 0.000 0.445 64 D N 0.238 120.690 120.400 0.088 0.000 2.117 64 D HA -0.105 4.532 4.640 -0.004 0.000 0.197 64 D C 2.185 178.535 176.300 0.084 0.000 0.987 64 D CA 1.618 55.659 54.000 0.070 0.000 0.829 64 D CB -0.386 40.450 40.800 0.061 0.000 0.961 64 D HN 0.442 nan 8.370 nan 0.000 0.460 65 A N 0.849 123.755 122.820 0.143 0.000 1.930 65 A HA 0.003 4.321 4.320 -0.004 0.000 0.217 65 A C 2.280 179.942 177.584 0.130 0.000 1.175 65 A CA 1.971 54.132 52.037 0.206 0.000 0.627 65 A CB -0.591 18.622 19.000 0.354 0.000 0.815 65 A HN 0.228 nan 8.150 nan 0.000 0.443 66 A N -0.110 122.770 122.820 0.100 0.000 1.873 66 A HA -0.022 4.295 4.320 -0.004 0.000 0.215 66 A C 2.150 179.615 177.584 -0.199 0.000 1.186 66 A CA 1.448 53.418 52.037 -0.111 0.000 0.616 66 A CB -0.605 18.474 19.000 0.132 0.000 0.823 66 A HN 0.462 nan 8.150 nan 0.000 0.442 67 L N -0.578 120.617 121.223 -0.047 0.000 2.046 67 L HA -0.205 4.132 4.340 -0.004 0.000 0.208 67 L C 2.637 179.506 176.870 -0.002 0.000 1.077 67 L CA 1.958 56.797 54.840 -0.000 0.000 0.747 67 L CB -0.416 41.656 42.059 0.022 0.000 0.896 67 L HN 0.475 nan 8.230 nan 0.000 0.432 68 K N 0.341 120.718 120.400 -0.039 0.000 2.057 68 K HA -0.262 4.055 4.320 -0.004 0.000 0.207 68 K C 2.082 178.588 176.600 -0.157 0.000 1.049 68 K CA 1.760 58.014 56.287 -0.055 0.000 0.931 68 K CB 0.070 32.563 32.500 -0.010 0.000 0.714 68 K HN 0.107 nan 8.250 nan 0.000 0.440 69 E N 0.039 120.070 120.200 -0.282 0.000 2.047 69 E HA -0.208 4.139 4.350 -0.004 0.000 0.191 69 E C 1.636 177.818 176.600 -0.696 0.000 0.987 69 E CA 1.658 57.779 56.400 -0.466 0.000 0.799 69 E CB -0.455 28.859 29.700 -0.644 0.000 0.752 69 E HN 0.504 nan 8.360 nan 0.000 0.449 70 W N 1.107 121.758 121.300 -1.082 0.000 2.374 70 W HA -0.177 4.480 4.660 -0.004 0.000 0.288 70 W C 2.278 178.611 176.519 -0.311 0.000 1.218 70 W CA 2.407 59.205 57.345 -0.911 0.000 1.245 70 W CB -0.577 28.435 29.460 -0.747 0.000 1.126 70 W HN 0.193 nan 8.180 nan 0.000 0.545 71 S N 0.292 115.778 115.700 -0.357 0.000 2.447 71 S HA -0.115 4.353 4.470 -0.004 0.000 0.233 71 S C 0.915 175.300 174.600 -0.358 0.000 1.006 71 S CA 0.472 58.440 58.200 -0.385 0.000 0.957 71 S CB -0.608 62.516 63.200 -0.126 0.000 0.773 71 S HN 0.266 nan 8.310 nan 0.000 0.507 72 Q N 1.806 121.408 119.800 -0.329 0.000 2.392 72 Q HA 0.320 4.658 4.340 -0.004 0.000 0.262 72 Q C -0.349 175.461 176.000 -0.318 0.000 1.003 72 Q CA 0.192 55.834 55.803 -0.268 0.000 0.888 72 Q CB 0.424 29.041 28.738 -0.202 0.000 1.260 72 Q HN 0.255 nan 8.270 nan 0.000 0.435 73 K N 1.311 121.549 120.400 -0.272 0.000 2.130 73 K HA 0.557 4.875 4.320 -0.004 0.000 0.268 73 K C -0.090 176.411 176.600 -0.166 0.000 0.983 73 K CA -0.349 55.775 56.287 -0.272 0.000 0.893 73 K CB 1.778 34.118 32.500 -0.267 0.000 1.066 73 K HN 0.642 nan 8.250 nan 0.000 0.450 74 T N -1.074 113.399 114.554 -0.135 0.000 2.853 74 T HA 0.188 4.536 4.350 -0.004 0.000 0.311 74 T C 0.806 175.475 174.700 -0.052 0.000 1.307 74 T CA -0.356 61.700 62.100 -0.073 0.000 1.019 74 T CB 0.949 69.792 68.868 -0.042 0.000 1.264 74 T HN 0.500 nan 8.240 nan 0.000 0.497 75 S N 1.021 116.703 115.700 -0.028 0.000 2.470 75 S HA 0.202 4.669 4.470 -0.004 0.000 0.225 75 S C 0.444 175.045 174.600 0.003 0.000 1.006 75 S CA 0.195 58.385 58.200 -0.016 0.000 0.934 75 S CB 0.043 63.236 63.200 -0.012 0.000 0.778 75 S HN 0.504 nan 8.310 nan 0.000 0.517 76 V N 3.703 123.626 119.914 0.015 0.000 2.409 76 V HA 0.348 4.466 4.120 -0.004 0.000 0.290 76 V C -0.135 175.992 176.094 0.056 0.000 1.017 76 V CA -1.095 61.226 62.300 0.035 0.000 0.841 76 V CB 1.362 33.208 31.823 0.038 0.000 1.003 76 V HN 0.531 nan 8.190 nan 0.000 0.426 77 E N 3.558 123.800 120.200 0.071 0.000 2.373 77 E HA 0.373 4.721 4.350 -0.004 0.000 0.263 77 E C -0.409 176.272 176.600 0.135 0.000 1.073 77 E CA -0.610 55.857 56.400 0.113 0.000 0.894 77 E CB 1.772 31.547 29.700 0.125 0.000 1.008 77 E HN 0.705 nan 8.360 nan 0.000 0.420 78 E N 1.922 122.238 120.200 0.194 0.000 2.156 78 E HA 0.142 4.490 4.350 -0.004 0.000 0.279 78 E C -0.917 175.769 176.600 0.144 0.000 0.965 78 E CA -0.714 55.787 56.400 0.169 0.000 0.789 78 E CB 0.969 30.793 29.700 0.207 0.000 1.098 78 E HN 0.325 nan 8.360 nan 0.000 0.397 79 K N 2.817 123.276 120.400 0.098 0.000 2.379 79 K HA 0.173 4.491 4.320 -0.004 0.000 0.284 79 K C -0.379 176.224 176.600 0.005 0.000 1.044 79 K CA -0.300 56.034 56.287 0.079 0.000 0.974 79 K CB 0.966 33.529 32.500 0.105 0.000 0.962 79 K HN 0.360 nan 8.250 nan 0.000 0.474 80 V N 0.844 120.723 119.914 -0.057 0.000 2.656 80 V HA 0.505 4.622 4.120 -0.004 0.000 0.307 80 V C -1.034 174.975 176.094 -0.141 0.000 1.051 80 V CA -1.102 61.087 62.300 -0.185 0.000 0.893 80 V CB 1.370 32.875 31.823 -0.530 0.000 0.999 80 V HN 0.686 nan 8.190 nan 0.000 0.426 81 F N 5.222 125.001 119.950 -0.284 0.000 2.334 81 F HA 0.667 5.192 4.527 -0.003 0.000 0.367 81 F C -0.223 175.380 175.800 -0.329 0.000 1.115 81 F CA -0.779 57.040 58.000 -0.302 0.000 1.116 81 F CB 0.863 39.691 39.000 -0.287 0.000 1.230 81 F HN 0.537 nan 8.300 nan 0.000 0.484 82 L N 6.785 127.819 121.223 -0.315 0.000 2.331 82 L HA 0.300 4.638 4.340 -0.004 0.000 0.278 82 L C -0.772 175.884 176.870 -0.356 0.000 1.106 82 L CA -0.706 53.888 54.840 -0.410 0.000 0.824 82 L CB 1.183 42.958 42.059 -0.474 0.000 1.142 82 L HN 0.533 nan 8.230 nan 0.000 0.443 83 L N 4.283 125.247 121.223 -0.432 0.000 2.376 83 L HA 0.577 4.915 4.340 -0.004 0.000 0.275 83 L C -1.062 175.504 176.870 -0.507 0.000 0.987 83 L CA 0.076 54.743 54.840 -0.288 0.000 0.828 83 L CB 1.311 43.294 42.059 -0.125 0.000 1.249 83 L HN 0.188 nan 8.230 nan 0.000 0.409 84 F N 3.379 123.270 119.950 -0.098 0.000 2.507 84 F HA 0.476 5.001 4.527 -0.003 0.000 0.327 84 F C 1.254 177.008 175.800 -0.076 0.000 1.068 84 F CA -0.634 57.314 58.000 -0.087 0.000 0.965 84 F CB 1.756 40.692 39.000 -0.107 0.000 1.192 84 F HN 0.498 nan 8.300 nan 0.000 0.476 85 K N 0.578 121.057 120.400 0.133 0.000 2.228 85 K HA -0.020 4.297 4.320 -0.004 0.000 0.202 85 K C -0.493 176.142 176.600 0.059 0.000 1.051 85 K CA 0.940 57.266 56.287 0.066 0.000 0.960 85 K CB 0.052 32.585 32.500 0.055 0.000 0.743 85 K HN 0.868 nan 8.250 nan 0.000 0.458 86 N N -2.381 116.360 118.700 0.068 0.000 2.708 86 N HA 0.134 4.871 4.740 -0.004 0.000 0.257 86 N C 0.226 175.695 175.510 -0.068 0.000 1.373 86 N CA -0.673 52.378 53.050 0.002 0.000 0.843 86 N CB 0.373 38.861 38.487 0.002 0.000 1.503 86 N HN -0.221 nan 8.380 nan 0.000 0.504 87 I N -0.463 120.046 120.570 -0.101 0.000 2.226 87 I HA -0.210 3.957 4.170 -0.004 0.000 0.245 87 I C 1.533 177.542 176.117 -0.181 0.000 1.100 87 I CA 1.586 62.786 61.300 -0.167 0.000 1.374 87 I CB -0.247 37.673 38.000 -0.133 0.000 1.057 87 I HN 0.739 nan 8.210 nan 0.000 0.413 88 D N 0.351 120.682 120.400 -0.114 0.000 2.149 88 D HA -0.183 4.455 4.640 -0.004 0.000 0.198 88 D C 2.049 178.281 176.300 -0.114 0.000 0.990 88 D CA 1.675 55.617 54.000 -0.097 0.000 0.839 88 D CB 0.123 40.892 40.800 -0.053 0.000 0.948 88 D HN 0.184 nan 8.370 nan 0.000 0.460 89 T N -1.025 113.471 114.554 -0.097 0.000 2.821 89 T HA -0.165 4.183 4.350 -0.004 0.000 0.267 89 T C 2.148 176.700 174.700 -0.246 0.000 1.046 89 T CA 1.082 63.150 62.100 -0.054 0.000 1.139 89 T CB -0.723 68.212 68.868 0.111 0.000 0.871 89 T HN 0.365 nan 8.240 nan 0.000 0.454 90 C N 1.816 120.735 119.300 -0.635 0.000 2.432 90 C HA -0.036 4.421 4.460 -0.004 0.000 0.277 90 C C 2.743 177.404 174.990 -0.548 0.000 1.249 90 C CA 1.151 59.491 59.018 -1.130 0.000 1.725 90 C CB -0.957 26.039 27.740 -1.239 0.000 2.028 90 C HN 0.592 nan 8.230 nan 0.000 0.477 91 K N 0.094 120.289 120.400 -0.342 0.000 2.063 91 K HA -0.190 4.128 4.320 -0.004 0.000 0.208 91 K C 2.354 178.857 176.600 -0.162 0.000 1.048 91 K CA 1.616 57.782 56.287 -0.202 0.000 0.928 91 K CB -0.336 32.089 32.500 -0.126 0.000 0.713 91 K HN 0.534 nan 8.250 nan 0.000 0.442 92 R N 0.095 120.512 120.500 -0.138 0.000 2.081 92 R HA -0.099 4.238 4.340 -0.004 0.000 0.235 92 R C 2.312 178.549 176.300 -0.105 0.000 1.131 92 R CA 1.477 57.526 56.100 -0.086 0.000 0.960 92 R CB -0.269 30.005 30.300 -0.044 0.000 0.856 92 R HN 0.068 nan 8.270 nan 0.000 0.436 93 V N 0.974 120.808 119.914 -0.135 0.000 2.453 93 V HA -0.209 3.908 4.120 -0.004 0.000 0.247 93 V C 2.230 178.161 176.094 -0.272 0.000 1.048 93 V CA 1.609 63.826 62.300 -0.139 0.000 1.049 93 V CB -0.293 31.520 31.823 -0.018 0.000 0.672 93 V HN 0.330 nan 8.190 nan 0.000 0.457 94 M N -0.493 118.892 119.600 -0.360 0.000 2.132 94 M HA -0.142 4.336 4.480 -0.004 0.000 0.263 94 M C 1.870 177.850 176.300 -0.533 0.000 1.065 94 M CA 1.577 56.527 55.300 -0.584 0.000 1.122 94 M CB -0.638 31.539 32.600 -0.705 0.000 1.365 94 M HN 0.275 nan 8.290 nan 0.000 0.411 95 D N 0.421 120.683 120.400 -0.231 0.000 2.263 95 D HA -0.076 4.562 4.640 -0.004 0.000 0.208 95 D C 1.879 178.142 176.300 -0.062 0.000 0.971 95 D CA 1.181 55.158 54.000 -0.037 0.000 0.867 95 D CB -0.402 40.406 40.800 0.014 0.000 0.929 95 D HN 0.451 nan 8.370 nan 0.000 0.492 96 G N -0.993 107.736 108.800 -0.117 0.000 2.920 96 G HA2 0.276 4.234 3.960 -0.004 0.000 0.208 96 G HA3 0.276 4.234 3.960 -0.004 0.000 0.208 96 G C 1.181 176.015 174.900 -0.111 0.000 1.159 96 G CA 0.462 45.512 45.100 -0.083 0.000 0.784 96 G HN 0.426 nan 8.290 nan 0.000 0.535 97 G N -0.934 107.736 108.800 -0.216 0.000 2.179 97 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.220 97 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.220 97 G C 0.238 174.803 174.900 -0.560 0.000 0.990 97 G CA 0.031 44.990 45.100 -0.235 0.000 0.646 97 G HN 0.623 nan 8.290 nan 0.000 0.517 98 L N 3.214 123.998 121.223 -0.732 0.000 2.418 98 L HA 0.547 4.885 4.340 -0.004 0.000 0.274 98 L C -1.765 174.639 176.870 -0.777 0.000 1.135 98 L CA -1.755 52.415 54.840 -1.116 0.000 0.870 98 L CB 0.337 41.940 42.059 -0.760 0.000 1.154 98 L HN -0.009 nan 8.230 nan 0.000 0.462 99 P HA 0.280 nan 4.420 nan 0.000 0.287 99 P C -0.909 176.204 177.300 -0.313 0.000 1.307 99 P CA 0.131 63.000 63.100 -0.385 0.000 0.777 99 P CB 0.483 32.063 31.700 -0.200 0.000 0.883 100 I N 3.141 123.535 120.570 -0.293 0.000 2.406 100 I HA 0.218 4.385 4.170 -0.004 0.000 0.290 100 I C 1.471 177.476 176.117 -0.186 0.000 0.999 100 I CA -0.343 60.811 61.300 -0.243 0.000 1.124 100 I CB 2.234 40.070 38.000 -0.273 0.000 1.289 100 I HN 0.289 nan 8.210 nan 0.000 0.441 101 T N -0.275 114.185 114.554 -0.156 0.000 3.039 101 T HA 0.132 4.479 4.350 -0.004 0.000 0.250 101 T C 0.718 175.348 174.700 -0.117 0.000 1.052 101 T CA 0.313 62.356 62.100 -0.096 0.000 1.125 101 T CB 0.226 69.070 68.868 -0.039 0.000 0.908 101 T HN 0.482 nan 8.240 nan 0.000 0.473 102 T N 2.153 116.574 114.554 -0.222 0.000 2.881 102 T HA 0.671 5.018 4.350 -0.004 0.000 0.290 102 T C -1.869 172.495 174.700 -0.559 0.000 1.000 102 T CA -0.604 61.308 62.100 -0.314 0.000 0.978 102 T CB 2.120 70.826 68.868 -0.271 0.000 0.997 102 T HN 0.206 nan 8.240 nan 0.000 0.443 103 L N 4.098 124.984 121.223 -0.561 0.000 2.372 103 L HA 0.630 4.967 4.340 -0.004 0.000 0.273 103 L C -0.763 175.673 176.870 -0.724 0.000 0.989 103 L CA -0.624 53.859 54.840 -0.595 0.000 0.841 103 L CB 1.369 43.194 42.059 -0.390 0.000 1.225 103 L HN 0.595 nan 8.230 nan 0.000 0.414 104 N N 5.702 123.916 118.700 -0.810 0.000 2.426 104 N HA 0.353 5.090 4.740 -0.004 0.000 0.257 104 N C -1.021 174.283 175.510 -0.343 0.000 1.002 104 N CA -0.472 52.168 53.050 -0.684 0.000 0.942 104 N CB 0.729 38.886 38.487 -0.548 0.000 1.112 104 N HN 0.454 nan 8.380 nan 0.000 0.499 105 I N 3.699 124.139 120.570 -0.218 0.000 2.308 105 I HA 0.228 4.395 4.170 -0.004 0.000 0.293 105 I C 1.437 177.552 176.117 -0.004 0.000 1.078 105 I CA -0.123 61.118 61.300 -0.099 0.000 1.292 105 I CB 0.076 38.033 38.000 -0.072 0.000 1.423 105 I HN 0.818 nan 8.210 nan 0.000 0.493 106 G N 4.873 113.680 108.800 0.012 0.000 2.608 106 G HA2 0.313 4.270 3.960 -0.004 0.000 0.210 106 G HA3 0.313 4.270 3.960 -0.004 0.000 0.210 106 G C 0.625 175.598 174.900 0.121 0.000 1.139 106 G CA 0.228 45.389 45.100 0.103 0.000 0.812 106 G HN 0.719 nan 8.290 nan 0.000 0.529 107 G N -0.563 108.282 108.800 0.074 0.000 2.608 107 G HA2 0.481 4.439 3.960 -0.004 0.000 0.285 107 G HA3 0.481 4.439 3.960 -0.004 0.000 0.285 107 G C -1.937 172.976 174.900 0.023 0.000 1.407 107 G CA -0.244 44.892 45.100 0.060 0.000 1.276 107 G HN 0.425 nan 8.290 nan 0.000 0.587 108 V N 1.671 121.593 119.914 0.013 0.000 2.532 108 V HA 0.703 4.821 4.120 -0.004 0.000 0.294 108 V C 0.591 176.687 176.094 0.003 0.000 1.036 108 V CA -0.759 61.543 62.300 0.003 0.000 0.876 108 V CB 1.198 33.018 31.823 -0.004 0.000 1.012 108 V HN 1.243 nan 8.190 nan 0.000 0.432 109 A N 3.686 126.507 122.820 0.001 0.000 2.386 109 A HA 0.578 4.896 4.320 -0.004 0.000 0.248 109 A C 0.217 177.805 177.584 0.007 0.000 1.082 109 A CA -0.147 51.891 52.037 0.001 0.000 0.789 109 A CB 0.352 19.350 19.000 -0.002 0.000 1.025 109 A HN 0.846 nan 8.150 nan 0.000 0.490 110 K N 0.800 121.205 120.400 0.008 0.000 2.401 110 K HA 0.352 4.670 4.320 -0.004 0.000 0.278 110 K C 0.305 176.913 176.600 0.013 0.000 1.018 110 K CA 1.046 57.340 56.287 0.012 0.000 0.981 110 K CB 0.210 32.717 32.500 0.011 0.000 0.933 110 K HN 0.897 nan 8.250 nan 0.000 0.477 111 T N 1.053 115.617 114.554 0.017 0.000 2.865 111 T HA 0.447 4.795 4.350 -0.004 0.000 0.294 111 T C -2.147 172.564 174.700 0.020 0.000 1.119 111 T CA -1.831 60.278 62.100 0.016 0.000 1.007 111 T CB 1.533 70.410 68.868 0.015 0.000 1.225 111 T HN 0.311 nan 8.240 nan 0.000 0.515 112 P HA -0.013 nan 4.420 nan 0.000 0.220 112 P C 1.075 178.391 177.300 0.027 0.000 1.148 112 P CA 0.950 64.061 63.100 0.020 0.000 0.803 112 P CB 0.010 31.719 31.700 0.016 0.000 0.782 113 Q N -1.340 118.477 119.800 0.029 0.000 2.451 113 Q HA 0.066 4.403 4.340 -0.004 0.000 0.206 113 Q C 0.495 176.529 176.000 0.057 0.000 0.947 113 Q CA 0.588 56.414 55.803 0.037 0.000 0.937 113 Q CB -0.062 28.693 28.738 0.028 0.000 1.025 113 Q HN 0.259 nan 8.270 nan 0.000 0.511 114 R N 0.289 120.823 120.500 0.056 0.000 2.604 114 R HA 0.392 4.730 4.340 -0.004 0.000 0.287 114 R C -0.470 175.879 176.300 0.082 0.000 0.970 114 R CA -0.741 55.407 56.100 0.081 0.000 0.946 114 R CB 1.365 31.699 30.300 0.056 0.000 1.127 114 R HN -0.120 nan 8.270 nan 0.000 0.473 115 K N 0.914 121.390 120.400 0.127 0.000 2.201 115 K HA 0.246 4.564 4.320 -0.004 0.000 0.278 115 K C -0.100 176.510 176.600 0.017 0.000 1.027 115 K CA -0.369 55.946 56.287 0.048 0.000 0.909 115 K CB 1.259 33.723 32.500 -0.061 0.000 1.062 115 K HN 0.792 nan 8.250 nan 0.000 0.465 116 G N 3.861 112.654 108.800 -0.011 0.000 2.365 116 G HA2 0.213 4.171 3.960 -0.004 0.000 0.249 116 G HA3 0.213 4.171 3.960 -0.004 0.000 0.249 116 G C 0.399 175.222 174.900 -0.129 0.000 1.288 116 G CA -0.307 44.772 45.100 -0.034 0.000 0.887 116 G HN 0.762 nan 8.290 nan 0.000 0.524 117 I N 0.956 121.405 120.570 -0.203 0.000 3.570 117 I HA 0.168 4.336 4.170 -0.004 0.000 0.270 117 I C 1.240 177.228 176.117 -0.215 0.000 1.162 117 I CA 0.377 61.388 61.300 -0.481 0.000 1.413 117 I CB 0.395 38.078 38.000 -0.528 0.000 1.437 117 I HN 0.592 nan 8.210 nan 0.000 0.457 118 S N -1.198 114.445 115.700 -0.094 0.000 2.697 118 S HA 0.150 4.617 4.470 -0.004 0.000 0.289 118 S C 0.281 174.885 174.600 0.008 0.000 1.149 118 S CA -0.195 57.996 58.200 -0.014 0.000 0.850 118 S CB 1.739 64.945 63.200 0.010 0.000 1.151 118 S HN 0.001 nan 8.310 nan 0.000 0.491 119 Q N 0.729 120.546 119.800 0.029 0.000 2.234 119 Q HA -0.100 4.238 4.340 -0.004 0.000 0.206 119 Q C 2.011 178.032 176.000 0.036 0.000 0.980 119 Q CA 2.574 58.397 55.803 0.033 0.000 0.869 119 Q CB -1.193 27.569 28.738 0.041 0.000 0.912 119 Q HN 1.054 nan 8.270 nan 0.000 0.436 120 S N -2.098 113.630 115.700 0.047 0.000 2.492 120 S HA 0.296 4.763 4.470 -0.004 0.000 0.218 120 S C 0.454 175.076 174.600 0.037 0.000 1.016 120 S CA 0.216 58.449 58.200 0.056 0.000 0.916 120 S CB 0.718 63.977 63.200 0.098 0.000 0.791 120 S HN 0.277 nan 8.310 nan 0.000 0.513 121 V N 1.850 121.776 119.914 0.020 0.000 2.577 121 V HA 0.632 4.750 4.120 -0.004 0.000 0.303 121 V C -0.732 175.351 176.094 -0.018 0.000 1.042 121 V CA -0.504 61.799 62.300 0.004 0.000 0.872 121 V CB 1.814 33.640 31.823 0.006 0.000 0.998 121 V HN 0.326 nan 8.190 nan 0.000 0.423 122 S N 5.212 120.910 115.700 -0.004 0.000 2.536 122 S HA 0.873 5.341 4.470 -0.004 0.000 0.298 122 S C -0.878 173.742 174.600 0.033 0.000 1.083 122 S CA -0.625 57.580 58.200 0.008 0.000 0.995 122 S CB 1.788 64.997 63.200 0.015 0.000 1.058 122 S HN 0.528 nan 8.310 nan 0.000 0.488 123 L N 1.869 123.148 121.223 0.094 0.000 2.445 123 L HA 0.555 4.892 4.340 -0.004 0.000 0.262 123 L C 0.102 177.069 176.870 0.160 0.000 0.974 123 L CA -0.743 54.145 54.840 0.081 0.000 0.822 123 L CB 2.441 44.510 42.059 0.018 0.000 1.339 123 L HN 0.773 nan 8.230 nan 0.000 0.409 124 S N -0.369 115.364 115.700 0.055 0.000 2.632 124 S HA 0.185 4.652 4.470 -0.004 0.000 0.267 124 S C 0.793 175.364 174.600 -0.048 0.000 1.276 124 S CA -0.404 57.843 58.200 0.078 0.000 0.998 124 S CB 1.670 64.889 63.200 0.031 0.000 0.953 124 S HN 0.813 nan 8.310 nan 0.000 0.547 125 E N 0.509 120.735 120.200 0.043 0.000 2.085 125 E HA -0.234 4.114 4.350 -0.004 0.000 0.194 125 E C 0.845 177.354 176.600 -0.152 0.000 0.994 125 E CA 1.680 58.018 56.400 -0.103 0.000 0.801 125 E CB -0.200 29.554 29.700 0.089 0.000 0.743 125 E HN 0.741 nan 8.360 nan 0.000 0.453 126 D N 0.318 120.672 120.400 -0.076 0.000 2.144 126 D HA -0.143 4.494 4.640 -0.004 0.000 0.199 126 D C 1.697 177.932 176.300 -0.107 0.000 0.984 126 D CA 0.969 54.923 54.000 -0.076 0.000 0.834 126 D CB -0.110 40.664 40.800 -0.042 0.000 0.955 126 D HN 0.314 nan 8.370 nan 0.000 0.465 127 E N -0.106 120.022 120.200 -0.120 0.000 2.072 127 E HA -0.096 4.251 4.350 -0.004 0.000 0.191 127 E C 2.225 178.717 176.600 -0.180 0.000 0.985 127 E CA 0.488 56.810 56.400 -0.129 0.000 0.801 127 E CB 0.197 29.835 29.700 -0.103 0.000 0.750 127 E HN 0.065 nan 8.360 nan 0.000 0.452 128 V N 1.482 121.224 119.914 -0.287 0.000 2.358 128 V HA -0.259 3.859 4.120 -0.004 0.000 0.246 128 V C 2.044 178.007 176.094 -0.218 0.000 1.047 128 V CA 1.666 63.766 62.300 -0.334 0.000 1.035 128 V CB -0.378 31.043 31.823 -0.670 0.000 0.658 128 V HN 0.187 nan 8.190 nan 0.000 0.452 129 K N -0.125 120.162 120.400 -0.188 0.000 2.063 129 K HA -0.177 4.141 4.320 -0.004 0.000 0.208 129 K C 2.241 178.780 176.600 -0.102 0.000 1.048 129 K CA 1.957 58.172 56.287 -0.121 0.000 0.928 129 K CB -0.477 31.966 32.500 -0.094 0.000 0.713 129 K HN 0.457 nan 8.250 nan 0.000 0.442 130 T N 1.908 116.399 114.554 -0.105 0.000 2.746 130 T HA -0.090 4.257 4.350 -0.004 0.000 0.267 130 T C 1.846 176.489 174.700 -0.094 0.000 1.039 130 T CA 1.005 63.050 62.100 -0.092 0.000 1.142 130 T CB -0.139 68.673 68.868 -0.092 0.000 0.866 130 T HN 0.112 nan 8.240 nan 0.000 0.444 131 L N 0.326 121.484 121.223 -0.109 0.000 2.056 131 L HA -0.022 4.316 4.340 -0.004 0.000 0.207 131 L C 2.479 179.301 176.870 -0.080 0.000 1.078 131 L CA 1.017 55.796 54.840 -0.102 0.000 0.749 131 L CB -0.603 41.390 42.059 -0.110 0.000 0.901 131 L HN 0.247 nan 8.230 nan 0.000 0.433 132 L N -0.226 120.948 121.223 -0.081 0.000 2.042 132 L HA -0.258 4.079 4.340 -0.004 0.000 0.210 132 L C 2.657 179.486 176.870 -0.068 0.000 1.076 132 L CA 1.525 56.327 54.840 -0.064 0.000 0.749 132 L CB -0.478 41.543 42.059 -0.064 0.000 0.893 132 L HN 0.364 nan 8.230 nan 0.000 0.432 133 E N 0.503 120.656 120.200 -0.078 0.000 2.110 133 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 133 E C 2.359 178.896 176.600 -0.106 0.000 0.988 133 E CA 0.957 57.301 56.400 -0.093 0.000 0.804 133 E CB -0.005 29.643 29.700 -0.086 0.000 0.745 133 E HN 0.463 nan 8.360 nan 0.000 0.458 134 L N 0.641 121.832 121.223 -0.053 0.000 2.046 134 L HA -0.189 4.148 4.340 -0.004 0.000 0.208 134 L C 2.714 179.588 176.870 0.006 0.000 1.077 134 L CA 1.241 56.100 54.840 0.032 0.000 0.747 134 L CB -0.518 41.555 42.059 0.023 0.000 0.896 134 L HN 0.098 nan 8.230 nan 0.000 0.432 135 K N 0.386 120.767 120.400 -0.032 0.000 2.026 135 K HA -0.137 4.181 4.320 -0.004 0.000 0.208 135 K C 1.941 178.509 176.600 -0.054 0.000 1.048 135 K CA 2.164 58.434 56.287 -0.027 0.000 0.929 135 K CB -0.744 31.743 32.500 -0.022 0.000 0.713 135 K HN 0.140 nan 8.250 nan 0.000 0.439 136 T N 1.059 115.562 114.554 -0.086 0.000 2.708 136 T HA -0.081 4.266 4.350 -0.004 0.000 0.266 136 T C 1.720 176.317 174.700 -0.172 0.000 1.037 136 T CA 1.721 63.757 62.100 -0.107 0.000 1.146 136 T CB -0.126 68.680 68.868 -0.104 0.000 0.865 136 T HN 0.318 nan 8.240 nan 0.000 0.435 137 K N -0.250 119.965 120.400 -0.308 0.000 2.116 137 K HA 0.011 4.328 4.320 -0.004 0.000 0.203 137 K C 1.358 177.628 176.600 -0.550 0.000 1.052 137 K CA 1.114 57.063 56.287 -0.563 0.000 0.952 137 K CB 0.016 31.900 32.500 -1.027 0.000 0.729 137 K HN 0.406 nan 8.250 nan 0.000 0.446 138 Y N -0.590 119.671 120.300 -0.064 0.000 2.500 138 Y HA 0.177 4.727 4.550 -0.001 0.000 0.246 138 Y C 0.151 176.014 175.900 -0.061 0.000 1.146 138 Y CA -0.949 57.109 58.100 -0.070 0.000 1.230 138 Y CB 0.201 38.602 38.460 -0.099 0.000 1.214 138 Y HN 0.053 nan 8.280 nan 0.000 0.526 139 N N 0.351 119.081 118.700 0.049 0.000 2.747 139 N HA -0.190 4.548 4.740 -0.004 0.000 0.249 139 N C -0.540 174.985 175.510 0.026 0.000 1.107 139 N CA 0.614 53.680 53.050 0.026 0.000 0.707 139 N CB -1.209 37.292 38.487 0.025 0.000 1.054 139 N HN 0.163 nan 8.380 nan 0.000 0.555 140 V N 0.495 120.423 119.914 0.023 0.000 2.614 140 V HA 0.206 4.324 4.120 -0.004 0.000 0.291 140 V C 0.309 176.393 176.094 -0.017 0.000 1.049 140 V CA -0.308 61.978 62.300 -0.023 0.000 1.038 140 V CB 1.096 32.880 31.823 -0.064 0.000 0.980 140 V HN 0.352 nan 8.190 nan 0.000 0.481 141 D N 5.383 125.776 120.400 -0.012 0.000 2.339 141 D HA 0.321 4.958 4.640 -0.004 0.000 0.241 141 D C -0.560 175.734 176.300 -0.010 0.000 1.183 141 D CA 0.108 54.142 54.000 0.057 0.000 0.859 141 D CB 1.070 41.950 40.800 0.133 0.000 1.067 141 D HN 0.357 nan 8.370 nan 0.000 0.484 142 V N 5.982 125.909 119.914 0.023 0.000 2.417 142 V HA 0.508 4.625 4.120 -0.004 0.000 0.291 142 V C -0.558 175.573 176.094 0.061 0.000 1.024 142 V CA -0.691 61.562 62.300 -0.077 0.000 0.861 142 V CB 0.578 32.359 31.823 -0.069 0.000 0.985 142 V HN 0.508 nan 8.190 nan 0.000 0.436 143 Y N 3.057 123.331 120.300 -0.042 0.000 2.571 143 Y HA 0.830 5.377 4.550 -0.005 0.000 0.341 143 Y C -1.441 174.438 175.900 -0.033 0.000 1.076 143 Y CA -1.710 56.355 58.100 -0.059 0.000 1.029 143 Y CB 1.299 39.652 38.460 -0.178 0.000 1.308 143 Y HN 0.342 nan 8.280 nan 0.000 0.461 144 L N 3.314 124.658 121.223 0.201 0.000 2.305 144 L HA 0.538 4.876 4.340 -0.004 0.000 0.281 144 L C -0.370 176.667 176.870 0.279 0.000 1.085 144 L CA 0.130 55.067 54.840 0.162 0.000 0.813 144 L CB 1.226 43.344 42.059 0.097 0.000 1.157 144 L HN 0.792 nan 8.230 nan 0.000 0.436 145 Q N 2.624 122.611 119.800 0.312 0.000 2.430 145 Q HA 0.205 4.542 4.340 -0.004 0.000 0.253 145 Q C -0.014 176.256 176.000 0.451 0.000 0.945 145 Q CA -0.283 55.754 55.803 0.390 0.000 0.964 145 Q CB 1.540 30.620 28.738 0.570 0.000 1.460 145 Q HN 0.725 nan 8.270 nan 0.000 0.428 146 M N 4.113 123.922 119.600 0.348 0.000 2.134 146 M HA 0.166 4.643 4.480 -0.004 0.000 0.262 146 M C 0.362 176.975 176.300 0.520 0.000 1.076 146 M CA 1.468 56.982 55.300 0.356 0.000 1.143 146 M CB 0.513 33.243 32.600 0.217 0.000 1.346 146 M HN 0.642 nan 8.290 nan 0.000 0.421 147 I N -5.049 115.681 120.570 0.267 0.000 3.145 147 I HA 0.406 4.573 4.170 -0.004 0.000 0.313 147 I C -2.417 173.413 176.117 -0.478 0.000 1.122 147 I CA -2.339 58.863 61.300 -0.162 0.000 0.987 147 I CB 0.865 38.751 38.000 -0.190 0.000 1.236 147 I HN -0.177 nan 8.210 nan 0.000 0.453 148 P HA -0.079 nan 4.420 nan 0.000 0.219 148 P C 0.254 177.367 177.300 -0.312 0.000 1.146 148 P CA 1.309 63.938 63.100 -0.785 0.000 0.808 148 P CB 0.063 31.287 31.700 -0.793 0.000 0.779 149 D N -1.857 118.396 120.400 -0.244 0.000 2.363 149 D HA 0.055 4.693 4.640 -0.004 0.000 0.214 149 D C 0.773 177.031 176.300 -0.070 0.000 1.093 149 D CA 0.326 54.247 54.000 -0.132 0.000 0.837 149 D CB 0.056 40.782 40.800 -0.123 0.000 0.948 149 D HN 0.214 nan 8.370 nan 0.000 0.507 150 S N -0.544 115.128 115.700 -0.046 0.000 2.713 150 S HA 0.244 4.711 4.470 -0.004 0.000 0.277 150 S C 0.356 174.977 174.600 0.034 0.000 1.168 150 S CA -0.843 57.362 58.200 0.008 0.000 0.994 150 S CB 1.872 65.095 63.200 0.038 0.000 1.054 150 S HN 0.034 nan 8.310 nan 0.000 0.555 151 E N 0.525 120.753 120.200 0.046 0.000 2.465 151 E HA 0.022 4.369 4.350 -0.004 0.000 0.260 151 E C -0.446 176.192 176.600 0.062 0.000 0.980 151 E CA 0.122 56.551 56.400 0.049 0.000 0.927 151 E CB 0.362 30.096 29.700 0.057 0.000 0.934 151 E HN 0.519 nan 8.360 nan 0.000 0.459 152 K N 5.648 126.058 120.400 0.018 0.000 2.265 152 K HA 0.320 4.638 4.320 -0.004 0.000 0.267 152 K C -0.985 175.582 176.600 -0.055 0.000 0.994 152 K CA -0.504 55.759 56.287 -0.041 0.000 0.860 152 K CB 0.658 33.032 32.500 -0.211 0.000 1.099 152 K HN 0.480 nan 8.250 nan 0.000 0.448 153 I N 5.391 125.961 120.570 -0.001 0.000 2.382 153 I HA 0.209 4.376 4.170 -0.004 0.000 0.285 153 I C 0.231 176.376 176.117 0.048 0.000 1.007 153 I CA -0.941 60.392 61.300 0.056 0.000 1.142 153 I CB 1.042 39.117 38.000 0.124 0.000 1.289 153 I HN 0.579 nan 8.210 nan 0.000 0.453 154 H N 4.769 123.925 119.070 0.143 0.000 2.771 154 H HA 0.024 4.578 4.556 -0.004 0.000 0.364 154 H C 0.880 176.291 175.328 0.138 0.000 1.133 154 H CA -0.325 55.819 56.048 0.160 0.000 1.423 154 H CB 1.884 31.714 29.762 0.113 0.000 1.425 154 H HN 0.536 nan 8.280 nan 0.000 0.606 155 L N 2.601 123.965 121.223 0.235 0.000 2.013 155 L HA -0.248 4.090 4.340 -0.004 0.000 0.212 155 L C 2.583 179.539 176.870 0.143 0.000 1.073 155 L CA 2.450 57.376 54.840 0.143 0.000 0.753 155 L CB -1.058 41.051 42.059 0.084 0.000 0.890 155 L HN 0.877 nan 8.230 nan 0.000 0.432 156 T N -5.164 109.476 114.554 0.144 0.000 2.759 156 T HA -0.197 4.151 4.350 -0.004 0.000 0.269 156 T C 1.749 176.529 174.700 0.133 0.000 1.042 156 T CA 1.870 64.035 62.100 0.110 0.000 1.140 156 T CB -1.188 67.723 68.868 0.073 0.000 0.864 156 T HN 0.404 nan 8.240 nan 0.000 0.455 157 T N 1.537 116.194 114.554 0.171 0.000 2.821 157 T HA 0.022 4.370 4.350 -0.004 0.000 0.267 157 T C 2.136 176.979 174.700 0.238 0.000 1.046 157 T CA 0.950 63.157 62.100 0.178 0.000 1.139 157 T CB -0.504 68.483 68.868 0.199 0.000 0.871 157 T HN 0.259 nan 8.240 nan 0.000 0.454 158 V N 1.289 121.369 119.914 0.277 0.000 2.295 158 V HA -0.154 3.964 4.120 -0.004 0.000 0.246 158 V C 2.644 179.009 176.094 0.452 0.000 1.049 158 V CA 1.360 63.901 62.300 0.401 0.000 1.024 158 V CB -0.669 31.315 31.823 0.268 0.000 0.648 158 V HN 0.311 nan 8.190 nan 0.000 0.447 159 V N -0.202 119.888 119.914 0.294 0.000 2.261 159 V HA -0.282 3.836 4.120 -0.004 0.000 0.246 159 V C 2.406 178.638 176.094 0.230 0.000 1.047 159 V CA 2.201 64.668 62.300 0.277 0.000 1.015 159 V CB -0.683 31.224 31.823 0.140 0.000 0.642 159 V HN 0.606 nan 8.190 nan 0.000 0.446 160 E N -0.125 120.166 120.200 0.151 0.000 2.085 160 E HA -0.293 4.055 4.350 -0.004 0.000 0.194 160 E C 2.266 178.883 176.600 0.028 0.000 0.994 160 E CA 1.733 58.182 56.400 0.080 0.000 0.801 160 E CB -0.126 29.609 29.700 0.058 0.000 0.743 160 E HN 0.543 nan 8.360 nan 0.000 0.453 161 K N -0.598 119.804 120.400 0.003 0.000 2.242 161 K HA -0.041 4.276 4.320 -0.004 0.000 0.200 161 K C 1.104 177.457 176.600 -0.411 0.000 1.050 161 K CA 0.718 56.860 56.287 -0.242 0.000 0.981 161 K CB 0.282 32.547 32.500 -0.392 0.000 0.795 161 K HN 0.097 nan 8.250 nan 0.000 0.477 162 Y N -1.555 118.733 120.300 -0.021 0.000 2.444 162 Y HA 0.246 4.793 4.550 -0.005 0.000 0.252 162 Y C -0.061 175.449 175.900 -0.650 0.000 1.091 162 Y CA -0.308 57.619 58.100 -0.287 0.000 1.276 162 Y CB 0.876 39.175 38.460 -0.269 0.000 1.170 162 Y HN -0.113 nan 8.280 nan 0.000 0.517 163 F N 1.276 121.308 119.950 0.136 0.000 2.576 163 F HA 0.378 4.902 4.527 -0.005 0.000 0.365 163 F C -2.256 173.571 175.800 0.045 0.000 1.506 163 F CA -2.247 55.802 58.000 0.081 0.000 1.113 163 F CB -0.053 38.993 39.000 0.078 0.000 1.293 163 F HN -0.151 nan 8.300 nan 0.000 0.540 164 P HA 0.000 nan 4.420 nan 0.000 0.216 164 P CA 0.000 63.142 63.100 0.071 0.000 0.800 164 P CB 0.000 31.709 31.700 0.015 0.000 0.726