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 2ret_1_H DATA FIRST_RESID 32 DATA SEQUENCE ELSQERTARL NELQRALVXX DSDFRQIALR QTRTXXXXXX KKLLHWADYL DATA SEQUENCE LDSDNKGIXF ARLGWHNPQQ QFPRGEVTKV GYRIKDERLE RVWWRYPDTP DATA SEQUENCE XXQEGVVTPL LSDVEELNVR FYDGKQWINE WSNELTLPAA ISVELTLKDY DATA SEQUENCE GKIARTYLTP EGNLQ 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.601 176.600 0.002 0.000 1.382 32 E CA 0.000 56.401 56.400 0.001 0.000 0.976 32 E CB 0.000 29.700 29.700 0.000 0.000 0.812 33 L N 1.334 122.558 121.223 0.002 0.000 3.073 33 L HA 0.925 5.265 4.340 -0.000 0.000 0.242 33 L C 2.191 179.064 176.870 0.005 0.000 1.317 33 L CA 1.351 56.193 54.840 0.003 0.000 1.081 33 L CB -0.743 41.316 42.059 0.000 0.000 1.456 33 L HN 1.056 nan 8.230 nan 0.000 0.525 34 S N -0.761 114.942 115.700 0.006 0.000 2.399 34 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 34 S C 2.199 176.807 174.600 0.014 0.000 1.022 34 S CA 2.206 60.412 58.200 0.010 0.000 0.983 34 S CB -0.160 63.045 63.200 0.009 0.000 0.803 34 S HN 1.251 nan 8.310 nan 0.000 0.480 35 Q N -0.345 119.462 119.800 0.011 0.000 2.084 35 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 35 Q C 2.185 178.195 176.000 0.017 0.000 0.978 35 Q CA 2.555 58.366 55.803 0.013 0.000 0.844 35 Q CB -1.906 26.838 28.738 0.009 0.000 0.898 35 Q HN 0.984 nan 8.270 nan 0.000 0.426 36 E N 1.333 121.541 120.200 0.015 0.000 2.110 36 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 36 E C 2.135 178.751 176.600 0.028 0.000 0.988 36 E CA 1.187 57.598 56.400 0.017 0.000 0.804 36 E CB -0.485 29.220 29.700 0.009 0.000 0.745 36 E HN 0.731 nan 8.360 nan 0.000 0.458 37 R N -0.124 120.393 120.500 0.028 0.000 2.075 37 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 37 R C 2.691 179.032 176.300 0.068 0.000 1.126 37 R CA 1.850 57.979 56.100 0.049 0.000 0.963 37 R CB -0.676 29.648 30.300 0.041 0.000 0.858 37 R HN 0.472 nan 8.270 nan 0.000 0.435 38 T N 1.307 115.888 114.554 0.046 0.000 2.777 38 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 38 T C 2.027 176.751 174.700 0.039 0.000 1.040 38 T CA 1.356 63.480 62.100 0.040 0.000 1.141 38 T CB -0.221 68.662 68.868 0.026 0.000 0.868 38 T HN 0.347 nan 8.240 nan 0.000 0.444 39 A N 1.952 124.794 122.820 0.036 0.000 1.902 39 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 39 A C 2.281 179.893 177.584 0.047 0.000 1.181 39 A CA 1.941 53.998 52.037 0.034 0.000 0.623 39 A CB -0.524 18.492 19.000 0.027 0.000 0.818 39 A HN 0.317 nan 8.150 nan 0.000 0.443 40 R N -0.029 120.511 120.500 0.066 0.000 2.066 40 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 40 R C 1.987 178.351 176.300 0.106 0.000 1.131 40 R CA 1.530 57.690 56.100 0.100 0.000 0.955 40 R CB -0.927 29.454 30.300 0.136 0.000 0.851 40 R HN 0.431 nan 8.270 nan 0.000 0.432 41 L N 0.833 122.115 121.223 0.098 0.000 2.012 41 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 41 L C 1.185 178.063 176.870 0.014 0.000 1.073 41 L CA 2.158 57.022 54.840 0.040 0.000 0.748 41 L CB -0.871 41.211 42.059 0.039 0.000 0.891 41 L HN 0.299 nan 8.230 nan 0.000 0.431 42 N N 0.172 118.886 118.700 0.024 0.000 2.120 42 N HA -0.242 4.498 4.740 -0.000 0.000 0.188 42 N C 1.678 177.200 175.510 0.021 0.000 1.024 42 N CA 1.424 54.484 53.050 0.017 0.000 0.852 42 N CB -0.268 38.229 38.487 0.017 0.000 1.003 42 N HN 0.456 nan 8.380 nan 0.000 0.424 43 E N 0.328 120.547 120.200 0.031 0.000 2.058 43 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 43 E C 1.838 178.461 176.600 0.038 0.000 0.997 43 E CA 0.805 57.227 56.400 0.037 0.000 0.801 43 E CB -0.101 29.628 29.700 0.048 0.000 0.746 43 E HN 0.101 nan 8.360 nan 0.000 0.450 44 L N 1.533 122.774 121.223 0.030 0.000 2.012 44 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 44 L C 2.348 179.219 176.870 0.003 0.000 1.073 44 L CA 1.953 56.798 54.840 0.009 0.000 0.748 44 L CB -0.928 41.103 42.059 -0.046 0.000 0.891 44 L HN 0.215 nan 8.230 nan 0.000 0.431 45 Q N -0.984 118.813 119.800 -0.006 0.000 2.112 45 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 45 Q C 2.361 178.375 176.000 0.023 0.000 0.987 45 Q CA 2.052 57.856 55.803 0.001 0.000 0.858 45 Q CB -0.075 28.661 28.738 -0.003 0.000 0.905 45 Q HN 0.489 nan 8.270 nan 0.000 0.420 46 R N -0.568 119.949 120.500 0.028 0.000 2.081 46 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 46 R C 2.252 178.589 176.300 0.061 0.000 1.131 46 R CA 1.056 57.179 56.100 0.038 0.000 0.960 46 R CB -0.330 29.988 30.300 0.030 0.000 0.856 46 R HN 0.224 nan 8.270 nan 0.000 0.436 47 A N 1.295 124.157 122.820 0.071 0.000 1.902 47 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 47 A C 2.184 179.844 177.584 0.127 0.000 1.181 47 A CA 1.171 53.274 52.037 0.111 0.000 0.623 47 A CB -0.522 18.543 19.000 0.108 0.000 0.818 47 A HN 0.175 nan 8.150 nan 0.000 0.443 48 L N -0.348 120.928 121.223 0.088 0.000 2.093 48 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 48 L C 1.189 178.129 176.870 0.115 0.000 1.085 48 L CA 0.131 55.027 54.840 0.094 0.000 0.755 48 L CB -0.594 41.492 42.059 0.044 0.000 0.904 48 L HN 0.176 nan 8.230 nan 0.000 0.435 53 S N 0.637 116.419 115.700 0.137 0.000 2.383 53 S HA -0.152 4.317 4.470 -0.000 0.000 0.229 53 S C 1.356 176.016 174.600 0.100 0.000 1.030 53 S CA 1.677 59.946 58.200 0.114 0.000 1.002 53 S CB -0.095 63.170 63.200 0.108 0.000 0.829 53 S HN 0.084 nan 8.310 nan 0.000 0.467 54 D N 0.642 121.102 120.400 0.101 0.000 2.144 54 D HA 0.142 4.782 4.640 -0.000 0.000 0.207 54 D C 1.627 177.904 176.300 -0.039 0.000 0.970 54 D CA 0.874 54.921 54.000 0.079 0.000 0.853 54 D CB -0.561 40.308 40.800 0.115 0.000 1.007 54 D HN 0.473 nan 8.370 nan 0.000 0.469 55 F N 1.211 121.058 119.950 -0.172 0.000 2.293 55 F HA 0.050 4.577 4.527 -0.000 0.000 0.300 55 F C 2.275 177.796 175.800 -0.464 0.000 1.086 55 F CA 0.670 58.301 58.000 -0.616 0.000 1.375 55 F CB -0.070 38.023 39.000 -1.511 0.000 1.045 55 F HN -0.211 nan 8.300 nan 0.000 0.516 56 R N -0.109 120.344 120.500 -0.078 0.000 2.313 56 R HA 0.025 4.364 4.340 -0.000 0.000 0.199 56 R C 0.674 177.001 176.300 0.045 0.000 0.958 56 R CA 0.489 56.627 56.100 0.064 0.000 1.047 56 R CB -0.148 30.237 30.300 0.141 0.000 0.955 56 R HN 0.389 nan 8.270 nan 0.000 0.481 57 Q N 0.485 120.301 119.800 0.026 0.000 2.155 57 Q HA 0.255 4.595 4.340 -0.000 0.000 0.273 57 Q C -0.512 175.514 176.000 0.044 0.000 0.857 57 Q CA -0.242 55.587 55.803 0.042 0.000 1.116 57 Q CB 0.948 29.724 28.738 0.063 0.000 1.209 57 Q HN 0.236 nan 8.270 nan 0.000 0.460 58 I N 1.609 122.176 120.570 -0.006 0.000 2.710 58 I HA 0.007 4.177 4.170 -0.000 0.000 0.286 58 I C 0.367 176.494 176.117 0.018 0.000 1.181 58 I CA 0.089 61.386 61.300 -0.005 0.000 1.430 58 I CB 0.618 38.495 38.000 -0.206 0.000 1.367 58 I HN 0.110 nan 8.210 nan 0.000 0.577 59 A N 6.818 129.670 122.820 0.052 0.000 2.317 59 A HA 0.537 4.857 4.320 -0.000 0.000 0.327 59 A C -0.524 177.070 177.584 0.018 0.000 1.178 59 A CA -0.635 51.411 52.037 0.015 0.000 0.817 59 A CB 1.128 20.123 19.000 -0.007 0.000 1.189 59 A HN 0.652 nan 8.150 nan 0.000 0.489 60 L N 2.758 123.982 121.223 0.003 0.000 2.415 60 L HA 0.507 4.847 4.340 -0.000 0.000 0.269 60 L C 0.140 177.012 176.870 0.005 0.000 1.244 60 L CA 0.477 55.322 54.840 0.007 0.000 1.113 60 L CB -0.984 41.078 42.059 0.005 0.000 1.352 60 L HN 0.700 nan 8.230 nan 0.000 0.433 61 R N 2.116 122.623 120.500 0.011 0.000 2.515 61 R HA 0.386 4.726 4.340 -0.000 0.000 0.278 61 R C -1.319 174.990 176.300 0.016 0.000 1.107 61 R CA -0.485 55.616 56.100 0.003 0.000 0.945 61 R CB 0.993 31.285 30.300 -0.015 0.000 1.219 61 R HN 0.530 nan 8.270 nan 0.000 0.434 62 Q N 1.649 121.456 119.800 0.011 0.000 2.299 62 Q HA 0.460 4.800 4.340 -0.000 0.000 0.246 62 Q C -0.469 175.551 176.000 0.034 0.000 0.935 62 Q CA -0.121 55.694 55.803 0.019 0.000 0.887 62 Q CB 1.633 30.375 28.738 0.008 0.000 1.223 62 Q HN 0.807 nan 8.270 nan 0.000 0.439 63 T N -0.582 114.032 114.554 0.100 0.000 2.916 63 T HA 0.634 4.984 4.350 -0.000 0.000 0.292 63 T C -0.382 174.398 174.700 0.134 0.000 1.055 63 T CA -1.102 61.058 62.100 0.101 0.000 1.009 63 T CB 1.553 70.486 68.868 0.108 0.000 1.118 63 T HN 0.435 nan 8.240 nan 0.000 0.497 64 R N 0.658 121.144 120.500 -0.022 0.000 2.500 64 R HA 0.682 5.022 4.340 -0.000 0.000 0.277 64 R C 0.554 176.695 176.300 -0.266 0.000 1.026 64 R CA -0.760 55.297 56.100 -0.072 0.000 1.058 64 R CB 1.192 31.440 30.300 -0.087 0.000 1.078 64 R HN 0.914 nan 8.270 nan 0.000 0.509 73 K N 1.523 121.889 120.400 -0.056 0.000 2.443 73 K HA 0.620 4.940 4.320 -0.000 0.000 0.251 73 K C 0.641 177.095 176.600 -0.243 0.000 0.972 73 K CA -0.959 55.175 56.287 -0.255 0.000 0.833 73 K CB 2.303 34.477 32.500 -0.542 0.000 1.317 73 K HN 0.285 nan 8.250 nan 0.000 0.441 74 L N 0.732 121.882 121.223 -0.122 0.000 2.072 74 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 74 L C 0.287 177.144 176.870 -0.022 0.000 1.079 74 L CA 1.136 55.957 54.840 -0.031 0.000 0.752 74 L CB 0.161 42.245 42.059 0.042 0.000 0.906 74 L HN 0.337 nan 8.230 nan 0.000 0.436 75 L N -0.730 120.446 121.223 -0.077 0.000 2.476 75 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 75 L C -1.097 175.769 176.870 -0.006 0.000 0.965 75 L CA -0.568 54.314 54.840 0.070 0.000 0.845 75 L CB 1.824 43.938 42.059 0.092 0.000 1.259 75 L HN 0.054 nan 8.230 nan 0.000 0.403 76 H N 3.814 123.056 119.070 0.287 0.000 2.476 76 H HA 0.250 4.806 4.556 -0.000 0.000 0.328 76 H C -1.324 174.269 175.328 0.442 0.000 1.073 76 H CA -0.429 55.780 56.048 0.268 0.000 1.229 76 H CB 2.152 32.016 29.762 0.170 0.000 1.432 76 H HN 0.642 nan 8.280 nan 0.000 0.477 77 W N 3.128 124.584 121.300 0.260 0.000 2.642 77 W HA 0.507 5.167 4.660 -0.000 0.000 0.304 77 W C -2.061 174.565 176.519 0.180 0.000 1.023 77 W CA -0.534 56.973 57.345 0.270 0.000 1.290 77 W CB 1.068 30.756 29.460 0.379 0.000 1.190 77 W HN 0.684 nan 8.180 nan 0.000 0.374 78 A N 3.673 126.360 122.820 -0.223 0.000 2.606 78 A HA 0.457 4.777 4.320 -0.000 0.000 0.293 78 A C -0.935 176.404 177.584 -0.410 0.000 1.082 78 A CA -0.634 51.213 52.037 -0.317 0.000 0.685 78 A CB 1.620 20.559 19.000 -0.101 0.000 1.284 78 A HN 0.405 nan 8.150 nan 0.000 0.408 79 D N 0.678 120.789 120.400 -0.482 0.000 2.455 79 D HA 0.279 4.919 4.640 -0.000 0.000 0.241 79 D C -0.012 175.932 176.300 -0.594 0.000 1.138 79 D CA 1.393 54.960 54.000 -0.722 0.000 0.877 79 D CB -0.020 40.151 40.800 -1.049 0.000 1.187 79 D HN 0.603 nan 8.370 nan 0.000 0.451 80 Y N -2.027 118.245 120.300 -0.047 0.000 4.538 80 Y HA -0.300 4.250 4.550 -0.000 0.000 0.225 80 Y C 0.801 176.706 175.900 0.009 0.000 1.074 80 Y CA -0.624 57.471 58.100 -0.009 0.000 1.942 80 Y CB -1.810 36.647 38.460 -0.006 0.000 1.618 80 Y HN 0.332 nan 8.280 nan 0.000 0.642 81 L N 1.711 122.975 121.223 0.068 0.000 2.490 81 L HA 0.162 4.501 4.340 -0.000 0.000 0.274 81 L C 1.142 178.088 176.870 0.126 0.000 1.201 81 L CA 0.519 55.410 54.840 0.084 0.000 0.869 81 L CB 0.365 42.473 42.059 0.082 0.000 1.123 81 L HN 0.310 nan 8.230 nan 0.000 0.484 82 L N 3.530 124.823 121.223 0.117 0.000 4.179 82 L HA -0.289 4.051 4.340 -0.000 0.000 0.418 82 L C 0.599 177.548 176.870 0.132 0.000 1.168 82 L CA 0.702 55.630 54.840 0.148 0.000 0.972 82 L CB -1.851 40.325 42.059 0.196 0.000 2.005 82 L HN 0.963 nan 8.230 nan 0.000 0.935 83 D N -0.065 120.409 120.400 0.124 0.000 2.911 83 D HA -0.178 4.462 4.640 -0.000 0.000 0.227 83 D C 0.632 177.007 176.300 0.126 0.000 1.164 83 D CA 1.275 55.343 54.000 0.113 0.000 0.782 83 D CB -0.392 40.453 40.800 0.075 0.000 1.094 83 D HN 0.562 nan 8.370 nan 0.000 0.425 84 S N -0.554 115.240 115.700 0.156 0.000 2.563 84 S HA 0.009 4.479 4.470 -0.000 0.000 0.284 84 S C 1.154 175.874 174.600 0.198 0.000 1.331 84 S CA 0.217 58.514 58.200 0.161 0.000 1.047 84 S CB 0.736 64.032 63.200 0.160 0.000 0.859 84 S HN 0.170 nan 8.310 nan 0.000 0.514 85 D N 2.157 122.653 120.400 0.160 0.000 2.219 85 D HA -0.014 4.625 4.640 -0.000 0.000 0.205 85 D C 1.137 177.578 176.300 0.236 0.000 0.970 85 D CA 1.115 55.212 54.000 0.162 0.000 0.851 85 D CB 0.026 40.889 40.800 0.105 0.000 0.943 85 D HN 0.670 nan 8.370 nan 0.000 0.488 86 N N -0.527 118.280 118.700 0.178 0.000 2.426 86 N HA 0.074 4.813 4.740 -0.000 0.000 0.171 86 N C 0.081 175.569 175.510 -0.037 0.000 1.643 86 N CA -0.449 52.659 53.050 0.096 0.000 1.131 86 N CB 0.438 38.969 38.487 0.072 0.000 1.641 86 N HN -0.268 nan 8.380 nan 0.000 0.302 87 K N 0.695 121.036 120.400 -0.098 0.000 2.237 87 K HA 0.516 4.836 4.320 -0.000 0.000 0.270 87 K C 0.124 176.719 176.600 -0.008 0.000 1.015 87 K CA -0.219 55.892 56.287 -0.293 0.000 0.949 87 K CB 0.931 33.056 32.500 -0.625 0.000 0.976 87 K HN 0.629 nan 8.250 nan 0.000 0.472 88 G N 1.396 110.198 108.800 0.003 0.000 2.519 88 G HA2 0.685 4.645 3.960 -0.000 0.000 0.307 88 G HA3 0.685 4.645 3.960 -0.000 0.000 0.307 88 G C -1.120 174.070 174.900 0.484 0.000 1.266 88 G CA -0.548 44.713 45.100 0.268 0.000 0.970 88 G HN 0.557 nan 8.290 nan 0.000 0.481 92 A N 1.514 124.445 122.820 0.185 0.000 2.354 92 A HA 0.866 5.186 4.320 -0.000 0.000 0.269 92 A C -0.262 177.413 177.584 0.151 0.000 1.109 92 A CA -0.452 51.619 52.037 0.056 0.000 0.800 92 A CB 0.529 19.546 19.000 0.029 0.000 1.045 92 A HN 1.024 nan 8.150 nan 0.000 0.489 93 R N 1.279 121.796 120.500 0.029 0.000 2.771 93 R HA 0.646 4.986 4.340 -0.000 0.000 0.274 93 R C -1.613 174.657 176.300 -0.050 0.000 0.987 93 R CA -0.919 55.214 56.100 0.056 0.000 0.908 93 R CB 0.863 31.228 30.300 0.110 0.000 1.213 93 R HN 0.438 nan 8.270 nan 0.000 0.468 94 L N 2.675 123.870 121.223 -0.046 0.000 2.562 94 L HA 0.162 4.502 4.340 -0.000 0.000 0.271 94 L C 1.291 178.092 176.870 -0.115 0.000 1.167 94 L CA 0.386 55.155 54.840 -0.118 0.000 0.917 94 L CB 0.654 42.658 42.059 -0.092 0.000 1.187 94 L HN 1.102 nan 8.230 nan 0.000 0.482 95 G N 3.373 112.012 108.800 -0.268 0.000 2.437 95 G HA2 0.092 4.052 3.960 -0.000 0.000 0.212 95 G HA3 0.092 4.052 3.960 -0.000 0.000 0.212 95 G C -0.236 174.633 174.900 -0.052 0.000 1.174 95 G CA 0.273 45.204 45.100 -0.281 0.000 0.811 95 G HN 0.774 nan 8.290 nan 0.000 0.537 96 W N -2.003 119.285 121.300 -0.019 0.000 2.982 96 W HA 0.635 5.295 4.660 -0.000 0.000 0.344 96 W C -1.513 174.949 176.519 -0.095 0.000 1.215 96 W CA -1.806 55.536 57.345 -0.006 0.000 1.182 96 W CB 0.090 29.580 29.460 0.050 0.000 1.437 96 W HN -0.027 nan 8.180 nan 0.000 0.570 97 H N 1.793 121.048 119.070 0.309 0.000 2.548 97 H HA 0.371 4.927 4.556 -0.000 0.000 0.331 97 H C 0.319 175.830 175.328 0.305 0.000 1.093 97 H CA 0.110 56.282 56.048 0.206 0.000 1.367 97 H CB 0.558 30.398 29.762 0.130 0.000 1.455 97 H HN 0.220 nan 8.280 nan 0.000 0.519 98 N N 3.525 122.418 118.700 0.321 0.000 2.445 98 N HA 0.146 4.885 4.740 -0.000 0.000 0.264 98 N C -2.207 173.417 175.510 0.191 0.000 1.227 98 N CA -1.517 51.695 53.050 0.270 0.000 0.963 98 N CB 0.296 38.898 38.487 0.193 0.000 1.188 98 N HN 0.459 nan 8.380 nan 0.000 0.491 99 P HA 0.025 nan 4.420 nan 0.000 0.271 99 P C 0.641 178.000 177.300 0.100 0.000 1.233 99 P CA -0.180 62.979 63.100 0.099 0.000 0.789 99 P CB 0.901 32.643 31.700 0.070 0.000 0.951 100 Q N 0.580 120.428 119.800 0.080 0.000 2.118 100 Q HA -0.254 4.086 4.340 -0.000 0.000 0.211 100 Q C 1.901 177.956 176.000 0.091 0.000 0.998 100 Q CA 2.244 58.094 55.803 0.079 0.000 0.872 100 Q CB -0.270 28.502 28.738 0.057 0.000 0.925 100 Q HN 0.527 nan 8.270 nan 0.000 0.414 101 Q N 0.031 119.881 119.800 0.085 0.000 2.297 101 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 101 Q C 0.688 176.760 176.000 0.120 0.000 0.962 101 Q CA 0.554 56.409 55.803 0.087 0.000 0.879 101 Q CB 0.033 28.812 28.738 0.069 0.000 0.947 101 Q HN 0.294 nan 8.270 nan 0.000 0.462 102 Q N -0.126 119.754 119.800 0.134 0.000 2.230 102 Q HA 0.376 4.716 4.340 -0.000 0.000 0.248 102 Q C -1.408 174.720 176.000 0.212 0.000 0.915 102 Q CA -0.522 55.375 55.803 0.157 0.000 0.900 102 Q CB 0.675 29.491 28.738 0.130 0.000 1.229 102 Q HN 0.199 nan 8.270 nan 0.000 0.439 103 F N 4.800 124.784 119.950 0.057 0.000 2.507 103 F HA 0.565 5.092 4.527 -0.000 0.000 0.325 103 F C -2.041 173.788 175.800 0.049 0.000 1.116 103 F CA -2.057 55.973 58.000 0.049 0.000 0.930 103 F CB 1.279 40.301 39.000 0.038 0.000 1.146 103 F HN 0.559 nan 8.300 nan 0.000 0.447 104 P HA 0.266 nan 4.420 nan 0.000 0.274 104 P C 0.003 177.114 177.300 -0.315 0.000 1.246 104 P CA -0.412 62.162 63.100 -0.876 0.000 0.795 104 P CB 1.013 32.329 31.700 -0.640 0.000 1.006 105 R N -0.380 119.982 120.500 -0.231 0.000 2.236 105 R HA 0.159 4.499 4.340 -0.000 0.000 0.208 105 R C 1.102 177.391 176.300 -0.019 0.000 1.036 105 R CA 0.579 56.665 56.100 -0.023 0.000 1.001 105 R CB -0.606 29.724 30.300 0.052 0.000 0.896 105 R HN 0.688 nan 8.270 nan 0.000 0.464 106 G N 0.565 109.285 108.800 -0.134 0.000 2.591 106 G HA2 0.375 4.335 3.960 -0.000 0.000 0.306 106 G HA3 0.375 4.335 3.960 -0.000 0.000 0.306 106 G C -1.078 173.668 174.900 -0.256 0.000 1.334 106 G CA -0.449 44.523 45.100 -0.213 0.000 0.981 106 G HN -0.175 nan 8.290 nan 0.000 0.491 107 E N 0.784 120.740 120.200 -0.406 0.000 2.174 107 E HA 0.371 4.721 4.350 -0.000 0.000 0.282 107 E C -0.306 175.968 176.600 -0.544 0.000 0.992 107 E CA -0.439 55.650 56.400 -0.519 0.000 0.803 107 E CB 2.111 31.302 29.700 -0.849 0.000 1.090 107 E HN 0.174 nan 8.360 nan 0.000 0.396 108 V N 3.669 123.369 119.914 -0.357 0.000 2.394 108 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 108 V C 0.772 176.684 176.094 -0.305 0.000 1.031 108 V CA -0.481 61.650 62.300 -0.282 0.000 0.881 108 V CB 1.273 32.990 31.823 -0.176 0.000 0.982 108 V HN 0.781 nan 8.190 nan 0.000 0.451 109 T N 2.049 116.415 114.554 -0.313 0.000 2.876 109 T HA 0.686 5.036 4.350 -0.000 0.000 0.277 109 T C -0.540 173.985 174.700 -0.291 0.000 0.997 109 T CA -0.897 60.978 62.100 -0.376 0.000 0.966 109 T CB 1.979 70.613 68.868 -0.389 0.000 1.312 109 T HN 0.558 nan 8.240 nan 0.000 0.598 110 K N 0.249 120.436 120.400 -0.355 0.000 2.468 110 K HA 0.634 4.954 4.320 -0.000 0.000 0.252 110 K C -1.387 175.132 176.600 -0.134 0.000 0.932 110 K CA -0.890 55.263 56.287 -0.223 0.000 0.794 110 K CB 2.019 34.390 32.500 -0.215 0.000 1.241 110 K HN 0.759 nan 8.250 nan 0.000 0.428 111 V N -0.655 119.114 119.914 -0.243 0.000 3.040 111 V HA 0.980 5.100 4.120 -0.000 0.000 0.312 111 V C -0.451 175.487 176.094 -0.260 0.000 1.115 111 V CA -0.580 61.586 62.300 -0.224 0.000 0.998 111 V CB 1.703 33.327 31.823 -0.333 0.000 1.042 111 V HN 0.841 nan 8.190 nan 0.000 0.433 112 G N 0.735 109.492 108.800 -0.072 0.000 2.660 112 G HA2 0.710 4.670 3.960 -0.000 0.000 0.294 112 G HA3 0.710 4.670 3.960 -0.000 0.000 0.294 112 G C -2.360 172.515 174.900 -0.042 0.000 1.369 112 G CA -0.716 44.425 45.100 0.069 0.000 0.912 112 G HN 0.710 nan 8.290 nan 0.000 0.479 113 Y N 0.076 120.499 120.300 0.204 0.000 2.446 113 Y HA 0.742 5.292 4.550 -0.000 0.000 0.345 113 Y C 0.728 176.773 175.900 0.242 0.000 0.984 113 Y CA -0.753 57.486 58.100 0.232 0.000 1.058 113 Y CB 2.435 41.088 38.460 0.322 0.000 1.220 113 Y HN 0.803 nan 8.280 nan 0.000 0.455 114 R N 1.729 122.413 120.500 0.306 0.000 2.764 114 R HA 0.687 5.027 4.340 -0.000 0.000 0.270 114 R C -2.122 174.301 176.300 0.205 0.000 1.014 114 R CA -0.904 55.343 56.100 0.245 0.000 0.904 114 R CB 1.504 31.911 30.300 0.178 0.000 1.236 114 R HN 0.465 nan 8.270 nan 0.000 0.466 115 I N 2.014 122.691 120.570 0.177 0.000 2.339 115 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 115 I C -0.466 175.718 176.117 0.111 0.000 0.994 115 I CA -0.666 60.719 61.300 0.141 0.000 1.191 115 I CB 1.490 39.572 38.000 0.136 0.000 1.343 115 I HN 0.565 nan 8.210 nan 0.000 0.458 116 K N 5.973 126.427 120.400 0.089 0.000 2.535 116 K HA 0.244 4.564 4.320 -0.000 0.000 0.253 116 K C -1.001 175.633 176.600 0.056 0.000 0.953 116 K CA -0.647 55.681 56.287 0.068 0.000 0.863 116 K CB 1.797 34.330 32.500 0.055 0.000 1.111 116 K HN 0.484 nan 8.250 nan 0.000 0.431 117 D N 3.101 123.532 120.400 0.052 0.000 2.746 117 D HA -0.157 4.483 4.640 -0.000 0.000 0.241 117 D C -0.396 175.933 176.300 0.048 0.000 1.140 117 D CA 1.004 55.030 54.000 0.043 0.000 0.707 117 D CB -0.773 40.047 40.800 0.033 0.000 1.034 117 D HN 0.859 nan 8.370 nan 0.000 0.423 118 E N -1.769 118.465 120.200 0.058 0.000 2.660 118 E HA -0.312 4.038 4.350 -0.000 0.000 0.260 118 E C 0.110 176.750 176.600 0.066 0.000 1.122 118 E CA 0.982 57.420 56.400 0.062 0.000 0.755 118 E CB -0.596 29.134 29.700 0.050 0.000 1.345 118 E HN 0.537 nan 8.360 nan 0.000 0.421 119 R N 0.325 120.868 120.500 0.071 0.000 2.562 119 R HA 0.488 4.828 4.340 -0.000 0.000 0.298 119 R C -0.433 175.926 176.300 0.098 0.000 0.961 119 R CA -1.107 55.038 56.100 0.076 0.000 0.881 119 R CB 1.483 31.819 30.300 0.060 0.000 1.159 119 R HN -0.053 nan 8.270 nan 0.000 0.450 120 L N 2.294 123.588 121.223 0.117 0.000 2.319 120 L HA 0.205 4.545 4.340 -0.000 0.000 0.280 120 L C -0.410 176.543 176.870 0.139 0.000 1.099 120 L CA 0.702 55.640 54.840 0.163 0.000 0.828 120 L CB 0.579 42.759 42.059 0.202 0.000 1.150 120 L HN 0.555 nan 8.230 nan 0.000 0.442 121 E N 4.811 125.088 120.200 0.130 0.000 2.256 121 E HA 0.445 4.795 4.350 -0.000 0.000 0.267 121 E C -1.101 175.466 176.600 -0.055 0.000 0.892 121 E CA -1.080 55.345 56.400 0.041 0.000 0.775 121 E CB 2.242 31.953 29.700 0.019 0.000 1.207 121 E HN 0.373 nan 8.360 nan 0.000 0.420 122 R N 2.400 122.779 120.500 -0.202 0.000 2.387 122 R HA 0.408 4.748 4.340 -0.000 0.000 0.314 122 R C -1.471 174.626 176.300 -0.337 0.000 0.958 122 R CA -0.503 55.285 56.100 -0.520 0.000 0.846 122 R CB 1.272 31.197 30.300 -0.625 0.000 1.147 122 R HN 0.337 nan 8.270 nan 0.000 0.447 123 V N 4.917 124.621 119.914 -0.351 0.000 2.459 123 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 123 V C -0.685 175.148 176.094 -0.436 0.000 1.029 123 V CA -0.884 61.168 62.300 -0.413 0.000 0.874 123 V CB 1.636 33.178 31.823 -0.467 0.000 0.985 123 V HN 0.789 nan 8.190 nan 0.000 0.438 124 W N 5.390 126.262 121.300 -0.712 0.000 2.656 124 W HA 0.679 5.339 4.660 -0.000 0.000 0.327 124 W C -1.354 174.773 176.519 -0.653 0.000 1.041 124 W CA -0.853 56.200 57.345 -0.488 0.000 1.229 124 W CB 1.438 30.716 29.460 -0.303 0.000 1.397 124 W HN 0.503 nan 8.180 nan 0.000 0.479 125 W N 5.997 126.814 121.300 -0.805 0.000 2.702 125 W HA 0.216 4.876 4.660 -0.000 0.000 0.331 125 W C 0.963 176.580 176.519 -1.504 0.000 1.049 125 W CA -0.914 55.928 57.345 -0.838 0.000 1.230 125 W CB 1.907 31.094 29.460 -0.455 0.000 1.408 125 W HN 0.440 nan 8.180 nan 0.000 0.492 126 R N 1.447 121.284 120.500 -1.106 0.000 2.115 126 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 126 R C -0.342 175.420 176.300 -0.896 0.000 1.111 126 R CA 1.550 56.986 56.100 -1.107 0.000 0.976 126 R CB -0.380 29.456 30.300 -0.774 0.000 0.870 126 R HN 0.333 nan 8.270 nan 0.000 0.445 127 Y N -0.846 119.312 120.300 -0.236 0.000 2.350 127 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 127 Y C -1.700 174.081 175.900 -0.198 0.000 0.961 127 Y CA -3.177 54.818 58.100 -0.174 0.000 1.100 127 Y CB 2.001 40.400 38.460 -0.102 0.000 1.179 127 Y HN -0.048 nan 8.280 nan 0.000 0.454 128 P HA -0.116 nan 4.420 nan 0.000 0.216 128 P C -0.461 176.756 177.300 -0.138 0.000 1.150 128 P CA 1.557 64.583 63.100 -0.124 0.000 0.837 128 P CB 0.401 32.048 31.700 -0.089 0.000 0.786 129 D N -0.533 119.820 120.400 -0.078 0.000 2.359 129 D HA 0.278 4.917 4.640 -0.000 0.000 0.230 129 D C -0.208 176.042 176.300 -0.085 0.000 1.118 129 D CA 0.368 54.310 54.000 -0.096 0.000 0.844 129 D CB 0.803 41.558 40.800 -0.074 0.000 1.059 129 D HN -0.153 nan 8.370 nan 0.000 0.493 130 T N 2.147 116.624 114.554 -0.129 0.000 2.916 130 T HA 0.492 4.842 4.350 -0.000 0.000 0.298 130 T C -2.243 172.406 174.700 -0.085 0.000 1.031 130 T CA -1.212 60.835 62.100 -0.089 0.000 0.993 130 T CB 1.376 70.153 68.868 -0.153 0.000 1.045 130 T HN 0.185 nan 8.240 nan 0.000 0.454 135 E N 0.548 120.874 120.200 0.210 0.000 2.404 135 E HA 0.558 4.907 4.350 -0.000 0.000 0.261 135 E C 0.779 177.411 176.600 0.053 0.000 1.074 135 E CA 0.188 56.709 56.400 0.200 0.000 0.917 135 E CB 0.539 30.285 29.700 0.077 0.000 0.965 135 E HN 1.513 nan 8.360 nan 0.000 0.433 136 G N -0.834 107.774 108.800 -0.320 0.000 2.531 136 G HA2 0.460 4.420 3.960 -0.000 0.000 0.313 136 G HA3 0.460 4.420 3.960 -0.000 0.000 0.313 136 G C -0.314 174.299 174.900 -0.477 0.000 1.238 136 G CA -0.246 44.261 45.100 -0.988 0.000 0.994 136 G HN 0.747 nan 8.290 nan 0.000 0.493 137 V N 0.517 120.210 119.914 -0.367 0.000 2.439 137 V HA 0.163 4.283 4.120 -0.000 0.000 0.271 137 V C 0.207 176.181 176.094 -0.199 0.000 1.040 137 V CA -0.279 61.930 62.300 -0.153 0.000 1.002 137 V CB 0.809 32.642 31.823 0.017 0.000 1.000 137 V HN 0.353 nan 8.190 nan 0.000 0.477 138 V N 4.874 124.689 119.914 -0.165 0.000 2.407 138 V HA 0.330 4.450 4.120 -0.000 0.000 0.278 138 V C 0.489 176.514 176.094 -0.116 0.000 1.037 138 V CA -0.163 62.045 62.300 -0.153 0.000 0.900 138 V CB 1.752 33.506 31.823 -0.114 0.000 0.983 138 V HN 0.922 nan 8.190 nan 0.000 0.459 139 T N 8.114 122.596 114.554 -0.120 0.000 2.772 139 T HA 0.378 4.727 4.350 -0.000 0.000 0.288 139 T C -2.599 172.069 174.700 -0.055 0.000 0.994 139 T CA -1.115 60.932 62.100 -0.088 0.000 0.951 139 T CB 1.579 70.388 68.868 -0.099 0.000 0.933 139 T HN 0.476 nan 8.240 nan 0.000 0.447 140 P HA 0.199 nan 4.420 nan 0.000 0.276 140 P C 0.142 177.454 177.300 0.020 0.000 1.264 140 P CA -0.416 62.685 63.100 0.001 0.000 0.769 140 P CB 1.210 32.912 31.700 0.002 0.000 0.840 141 L N 4.607 125.859 121.223 0.049 0.000 2.349 141 L HA 0.388 4.728 4.340 -0.000 0.000 0.200 141 L C 0.248 177.167 176.870 0.082 0.000 1.064 141 L CA 1.054 55.940 54.840 0.075 0.000 0.821 141 L CB -0.173 41.965 42.059 0.133 0.000 1.027 141 L HN 0.264 nan 8.230 nan 0.000 0.476 142 L N -0.610 120.667 121.223 0.091 0.000 2.562 142 L HA 0.426 4.766 4.340 -0.000 0.000 0.266 142 L C -0.334 176.584 176.870 0.080 0.000 0.949 142 L CA -0.251 54.641 54.840 0.087 0.000 0.879 142 L CB 1.646 43.766 42.059 0.101 0.000 1.278 142 L HN 0.174 nan 8.230 nan 0.000 0.404 143 S N 1.775 117.515 115.700 0.068 0.000 2.632 143 S HA 0.520 4.990 4.470 -0.000 0.000 0.267 143 S C -0.345 174.294 174.600 0.064 0.000 1.276 143 S CA -0.160 58.075 58.200 0.060 0.000 0.998 143 S CB 0.931 64.159 63.200 0.047 0.000 0.953 143 S HN 0.705 nan 8.310 nan 0.000 0.547 144 D N -0.815 119.618 120.400 0.055 0.000 2.716 144 D HA -0.105 4.535 4.640 -0.000 0.000 0.239 144 D C -0.988 175.349 176.300 0.063 0.000 1.125 144 D CA 0.541 54.572 54.000 0.051 0.000 0.681 144 D CB -1.855 38.971 40.800 0.043 0.000 1.070 144 D HN 0.426 nan 8.370 nan 0.000 0.432 145 V N 0.642 120.598 119.914 0.070 0.000 2.347 145 V HA 0.145 4.265 4.120 -0.000 0.000 0.280 145 V C 1.526 177.662 176.094 0.071 0.000 1.021 145 V CA -0.439 61.906 62.300 0.076 0.000 0.847 145 V CB 1.832 33.711 31.823 0.093 0.000 0.990 145 V HN 0.061 nan 8.190 nan 0.000 0.444 146 E N 2.724 122.962 120.200 0.062 0.000 2.170 146 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 146 E C 0.361 177.002 176.600 0.067 0.000 0.981 146 E CA 0.581 57.016 56.400 0.057 0.000 0.830 146 E CB 0.638 30.365 29.700 0.045 0.000 0.775 146 E HN 0.710 nan 8.360 nan 0.000 0.470 147 E N 0.313 120.557 120.200 0.073 0.000 2.321 147 E HA 0.267 4.617 4.350 -0.000 0.000 0.281 147 E C -2.094 174.567 176.600 0.101 0.000 0.910 147 E CA -0.541 55.911 56.400 0.087 0.000 0.770 147 E CB 1.491 31.233 29.700 0.070 0.000 1.225 147 E HN -0.051 nan 8.360 nan 0.000 0.417 148 L N 4.227 125.540 121.223 0.149 0.000 2.287 148 L HA 0.692 5.032 4.340 -0.000 0.000 0.287 148 L C -1.365 175.660 176.870 0.258 0.000 1.022 148 L CA -0.190 54.760 54.840 0.183 0.000 0.814 148 L CB 1.023 43.239 42.059 0.262 0.000 1.217 148 L HN 0.587 nan 8.230 nan 0.000 0.420 149 N N 3.318 122.098 118.700 0.133 0.000 2.238 149 N HA 0.748 5.488 4.740 -0.000 0.000 0.302 149 N C -1.809 173.559 175.510 -0.236 0.000 1.072 149 N CA -0.435 52.687 53.050 0.121 0.000 0.792 149 N CB 2.263 40.800 38.487 0.084 0.000 1.425 149 N HN 0.331 nan 8.380 nan 0.000 0.478 150 V N 2.567 122.114 119.914 -0.611 0.000 2.656 150 V HA 0.633 4.753 4.120 -0.000 0.000 0.307 150 V C -0.085 175.400 176.094 -1.015 0.000 1.051 150 V CA -0.715 61.004 62.300 -0.969 0.000 0.893 150 V CB 1.765 32.782 31.823 -1.343 0.000 0.999 150 V HN 0.630 nan 8.190 nan 0.000 0.426 151 R N 2.584 122.533 120.500 -0.918 0.000 2.892 151 R HA 0.805 5.145 4.340 -0.000 0.000 0.265 151 R C -1.794 174.102 176.300 -0.672 0.000 1.025 151 R CA -0.627 55.071 56.100 -0.669 0.000 0.982 151 R CB 2.359 32.533 30.300 -0.210 0.000 1.185 151 R HN 0.583 nan 8.270 nan 0.000 0.484 152 F N 0.588 120.769 119.950 0.384 0.000 2.557 152 F HA 0.275 4.802 4.527 -0.000 0.000 0.316 152 F C -0.829 175.007 175.800 0.060 0.000 1.141 152 F CA -0.894 57.209 58.000 0.173 0.000 0.922 152 F CB 1.268 40.332 39.000 0.107 0.000 1.194 152 F HN 0.358 nan 8.300 nan 0.000 0.443 153 Y N 4.329 124.376 120.300 -0.422 0.000 2.425 153 Y HA 0.207 4.756 4.550 -0.000 0.000 0.347 153 Y C 0.922 176.623 175.900 -0.332 0.000 0.976 153 Y CA -1.089 56.507 58.100 -0.839 0.000 1.190 153 Y CB 0.619 38.177 38.460 -1.503 0.000 1.136 153 Y HN 0.649 nan 8.280 nan 0.000 0.517 154 D N 3.188 123.325 120.400 -0.440 0.000 2.370 154 D HA 0.158 4.798 4.640 -0.000 0.000 0.230 154 D C 1.484 177.551 176.300 -0.389 0.000 1.143 154 D CA 0.536 54.449 54.000 -0.145 0.000 0.834 154 D CB -0.167 40.669 40.800 0.061 0.000 0.944 154 D HN 0.876 nan 8.370 nan 0.000 0.504 155 G N 1.338 109.603 108.800 -0.893 0.000 2.217 155 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.246 155 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.246 155 G C 1.033 175.589 174.900 -0.575 0.000 0.990 155 G CA 0.596 45.343 45.100 -0.589 0.000 0.627 155 G HN 0.585 nan 8.290 nan 0.000 0.522 156 K N -0.570 119.428 120.400 -0.670 0.000 2.443 156 K HA 0.392 4.711 4.320 -0.000 0.000 0.200 156 K C 0.909 177.306 176.600 -0.339 0.000 1.278 156 K CA 0.606 56.680 56.287 -0.354 0.000 0.925 156 K CB 0.269 32.666 32.500 -0.171 0.000 1.225 156 K HN 0.696 nan 8.250 nan 0.000 0.514 157 Q N -0.097 119.408 119.800 -0.490 0.000 2.648 157 Q HA 0.257 4.597 4.340 -0.000 0.000 0.300 157 Q C -1.704 174.165 176.000 -0.217 0.000 0.954 157 Q CA -1.020 54.672 55.803 -0.185 0.000 0.757 157 Q CB 0.706 29.454 28.738 0.016 0.000 1.482 157 Q HN 0.140 nan 8.270 nan 0.000 0.437 158 W N 2.255 123.651 121.300 0.160 0.000 2.322 158 W HA 0.516 5.176 4.660 -0.000 0.000 0.307 158 W C 0.374 176.971 176.519 0.130 0.000 1.220 158 W CA -0.354 57.090 57.345 0.164 0.000 1.210 158 W CB 0.733 30.264 29.460 0.119 0.000 1.223 158 W HN 0.537 nan 8.180 nan 0.000 0.511 159 I N 0.063 120.875 120.570 0.403 0.000 3.133 159 I HA 0.534 4.704 4.170 -0.000 0.000 0.311 159 I C 0.268 176.659 176.117 0.456 0.000 1.072 159 I CA -1.116 60.400 61.300 0.361 0.000 1.015 159 I CB 2.083 40.262 38.000 0.299 0.000 1.233 159 I HN 0.299 nan 8.210 nan 0.000 0.473 160 N N 0.667 119.620 118.700 0.421 0.000 2.220 160 N HA 0.260 5.000 4.740 -0.000 0.000 0.195 160 N C -0.421 175.510 175.510 0.701 0.000 1.123 160 N CA 0.253 53.583 53.050 0.467 0.000 0.874 160 N CB 0.775 39.459 38.487 0.327 0.000 0.995 160 N HN 0.615 nan 8.380 nan 0.000 0.498 161 E N -0.898 119.653 120.200 0.586 0.000 2.416 161 E HA 0.266 4.616 4.350 -0.000 0.000 0.273 161 E C -1.476 175.165 176.600 0.069 0.000 0.935 161 E CA -0.652 56.007 56.400 0.433 0.000 0.784 161 E CB 2.579 32.439 29.700 0.265 0.000 1.301 161 E HN 0.040 nan 8.360 nan 0.000 0.454 162 W N 2.926 123.925 121.300 -0.502 0.000 2.521 162 W HA 0.164 4.824 4.660 -0.000 0.000 0.310 162 W C -0.182 176.173 176.519 -0.273 0.000 1.000 162 W CA -0.415 56.600 57.345 -0.550 0.000 1.353 162 W CB 1.338 30.175 29.460 -1.037 0.000 1.276 162 W HN 0.591 nan 8.180 nan 0.000 0.417 163 S N 1.623 116.977 115.700 -0.575 0.000 2.524 163 S HA 0.005 4.475 4.470 -0.000 0.000 0.215 163 S C 0.347 174.688 174.600 -0.433 0.000 0.986 163 S CA -0.099 57.880 58.200 -0.370 0.000 0.911 163 S CB -0.031 63.013 63.200 -0.260 0.000 0.805 163 S HN 0.484 nan 8.310 nan 0.000 0.501 164 N N 2.588 120.817 118.700 -0.786 0.000 2.416 164 N HA 0.059 4.799 4.740 -0.000 0.000 0.265 164 N C 0.273 175.697 175.510 -0.143 0.000 1.195 164 N CA 0.339 53.098 53.050 -0.485 0.000 0.943 164 N CB 0.652 38.762 38.487 -0.628 0.000 1.115 164 N HN 0.480 nan 8.380 nan 0.000 0.481 165 E N 2.972 123.117 120.200 -0.091 0.000 2.478 165 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 165 E C 1.023 177.629 176.600 0.009 0.000 1.045 165 E CA 0.347 56.730 56.400 -0.029 0.000 0.868 165 E CB 0.537 30.208 29.700 -0.047 0.000 0.885 165 E HN 0.632 nan 8.360 nan 0.000 0.505 166 L N -0.461 120.773 121.223 0.017 0.000 2.515 166 L HA 0.154 4.494 4.340 -0.000 0.000 0.223 166 L C 1.047 177.957 176.870 0.065 0.000 1.079 166 L CA 0.381 55.238 54.840 0.028 0.000 0.857 166 L CB 0.897 42.960 42.059 0.006 0.000 1.050 166 L HN -0.100 nan 8.230 nan 0.000 0.476 167 T N 0.015 114.648 114.554 0.131 0.000 2.900 167 T HA 0.556 4.906 4.350 -0.000 0.000 0.295 167 T C -0.652 174.216 174.700 0.280 0.000 1.044 167 T CA -0.446 61.755 62.100 0.169 0.000 0.995 167 T CB 1.448 70.417 68.868 0.168 0.000 1.072 167 T HN -0.129 nan 8.240 nan 0.000 0.473 168 L N 4.907 126.194 121.223 0.106 0.000 2.421 168 L HA 0.500 4.840 4.340 -0.000 0.000 0.263 168 L C -1.733 174.963 176.870 -0.290 0.000 1.122 168 L CA -2.118 52.664 54.840 -0.097 0.000 0.804 168 L CB 1.017 42.998 42.059 -0.130 0.000 1.150 168 L HN 0.503 nan 8.230 nan 0.000 0.457 169 P HA 0.060 nan 4.420 nan 0.000 0.275 169 P C -0.088 176.982 177.300 -0.383 0.000 1.228 169 P CA -0.315 62.188 63.100 -0.995 0.000 0.786 169 P CB 1.246 32.060 31.700 -1.477 0.000 0.927 170 A N 2.930 125.630 122.820 -0.199 0.000 1.948 170 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 170 A C 1.153 178.693 177.584 -0.074 0.000 1.177 170 A CA 1.938 53.931 52.037 -0.073 0.000 0.636 170 A CB -0.864 18.152 19.000 0.028 0.000 0.815 170 A HN 0.780 nan 8.150 nan 0.000 0.449 171 A N -1.589 121.170 122.820 -0.103 0.000 2.539 171 A HA 0.715 5.035 4.320 -0.000 0.000 0.296 171 A C -0.910 176.690 177.584 0.026 0.000 1.073 171 A CA -0.511 51.495 52.037 -0.051 0.000 0.700 171 A CB 1.000 19.938 19.000 -0.103 0.000 1.296 171 A HN 0.264 nan 8.150 nan 0.000 0.405 172 I N 0.879 121.529 120.570 0.133 0.000 2.545 172 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 172 I C 0.049 176.195 176.117 0.048 0.000 1.040 172 I CA -0.514 60.838 61.300 0.087 0.000 1.068 172 I CB 2.318 40.303 38.000 -0.026 0.000 1.251 172 I HN 0.527 nan 8.210 nan 0.000 0.424 173 S N 5.359 120.962 115.700 -0.161 0.000 2.498 173 S HA 0.608 5.078 4.470 -0.000 0.000 0.317 173 S C -0.816 173.486 174.600 -0.496 0.000 1.090 173 S CA -0.511 57.418 58.200 -0.452 0.000 1.089 173 S CB 0.984 63.670 63.200 -0.858 0.000 0.997 173 S HN 0.309 nan 8.310 nan 0.000 0.470 174 V N 6.276 125.916 119.914 -0.457 0.000 2.347 174 V HA 0.456 4.576 4.120 -0.000 0.000 0.280 174 V C -0.314 175.580 176.094 -0.334 0.000 1.021 174 V CA -0.631 61.393 62.300 -0.459 0.000 0.847 174 V CB 1.232 32.688 31.823 -0.612 0.000 0.990 174 V HN 0.877 nan 8.190 nan 0.000 0.444 175 E N 6.230 126.268 120.200 -0.270 0.000 2.155 175 E HA 0.604 4.954 4.350 -0.000 0.000 0.264 175 E C -1.308 175.233 176.600 -0.098 0.000 0.886 175 E CA -0.652 55.635 56.400 -0.190 0.000 0.752 175 E CB 2.407 31.992 29.700 -0.190 0.000 1.133 175 E HN 0.484 nan 8.360 nan 0.000 0.414 176 L N 2.322 123.502 121.223 -0.071 0.000 2.307 176 L HA 0.393 4.733 4.340 -0.000 0.000 0.284 176 L C -0.162 176.708 176.870 0.000 0.000 1.023 176 L CA -0.707 54.127 54.840 -0.011 0.000 0.810 176 L CB 1.791 43.852 42.059 0.003 0.000 1.231 176 L HN 0.488 nan 8.230 nan 0.000 0.423 177 T N 4.529 119.098 114.554 0.026 0.000 2.801 177 T HA 0.482 4.832 4.350 -0.000 0.000 0.306 177 T C 0.034 174.765 174.700 0.051 0.000 1.020 177 T CA -0.440 61.679 62.100 0.031 0.000 0.948 177 T CB 0.535 69.420 68.868 0.027 0.000 0.962 177 T HN 0.264 nan 8.240 nan 0.000 0.465 178 L N 3.114 124.377 121.223 0.066 0.000 2.357 178 L HA 0.427 4.767 4.340 -0.000 0.000 0.273 178 L C 1.624 178.530 176.870 0.059 0.000 1.080 178 L CA -0.782 54.110 54.840 0.086 0.000 0.803 178 L CB 1.109 43.259 42.059 0.152 0.000 1.174 178 L HN 0.590 nan 8.230 nan 0.000 0.443 179 K N 0.780 121.205 120.400 0.041 0.000 2.211 179 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 179 K C 1.033 177.618 176.600 -0.025 0.000 1.050 179 K CA 1.460 57.754 56.287 0.011 0.000 0.945 179 K CB 0.117 32.622 32.500 0.009 0.000 0.732 179 K HN 0.711 nan 8.250 nan 0.000 0.451 180 D N -0.883 119.484 120.400 -0.056 0.000 2.338 180 D HA -0.110 4.530 4.640 -0.000 0.000 0.224 180 D C 1.419 177.570 176.300 -0.248 0.000 0.967 180 D CA 0.936 54.818 54.000 -0.196 0.000 0.896 180 D CB -0.503 40.105 40.800 -0.320 0.000 1.028 180 D HN 0.154 nan 8.370 nan 0.000 0.493 181 Y N 0.812 121.111 120.300 -0.002 0.000 2.497 181 Y HA 0.377 4.927 4.550 -0.000 0.000 0.265 181 Y C 1.878 177.771 175.900 -0.012 0.000 1.111 181 Y CA 0.449 58.545 58.100 -0.008 0.000 1.288 181 Y CB 0.494 38.949 38.460 -0.008 0.000 1.082 181 Y HN 0.273 nan 8.280 nan 0.000 0.536 182 G N 0.769 109.636 108.800 0.112 0.000 2.512 182 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.240 182 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.240 182 G C -0.424 174.508 174.900 0.053 0.000 1.246 182 G CA -0.234 44.903 45.100 0.061 0.000 0.919 182 G HN 0.253 nan 8.290 nan 0.000 0.577 183 K N 0.939 121.350 120.400 0.018 0.000 2.297 183 K HA 0.596 4.916 4.320 -0.000 0.000 0.286 183 K C 0.506 177.087 176.600 -0.032 0.000 1.053 183 K CA -0.181 56.098 56.287 -0.013 0.000 0.940 183 K CB 0.129 32.608 32.500 -0.034 0.000 1.019 183 K HN 0.981 nan 8.250 nan 0.000 0.475 184 I N 0.587 121.127 120.570 -0.050 0.000 2.689 184 I HA 0.812 4.982 4.170 -0.000 0.000 0.299 184 I C -1.152 174.889 176.117 -0.126 0.000 1.059 184 I CA -1.045 60.204 61.300 -0.086 0.000 1.055 184 I CB 2.447 40.399 38.000 -0.081 0.000 1.243 184 I HN 0.620 nan 8.210 nan 0.000 0.425 185 A N 4.971 127.688 122.820 -0.171 0.000 2.475 185 A HA 0.882 5.201 4.320 -0.000 0.000 0.301 185 A C -0.964 176.450 177.584 -0.283 0.000 1.059 185 A CA -0.811 51.083 52.037 -0.238 0.000 0.710 185 A CB 1.947 20.782 19.000 -0.275 0.000 1.288 185 A HN 0.709 nan 8.150 nan 0.000 0.408 186 R N 0.955 121.237 120.500 -0.363 0.000 2.532 186 R HA 0.573 4.913 4.340 -0.000 0.000 0.297 186 R C -1.252 174.612 176.300 -0.727 0.000 0.984 186 R CA -0.288 55.485 56.100 -0.545 0.000 0.884 186 R CB 2.116 32.087 30.300 -0.547 0.000 1.182 186 R HN 0.782 nan 8.270 nan 0.000 0.442 187 T N 4.021 118.162 114.554 -0.688 0.000 2.767 187 T HA 0.520 4.870 4.350 -0.000 0.000 0.284 187 T C -0.797 173.553 174.700 -0.584 0.000 0.973 187 T CA -0.220 61.595 62.100 -0.476 0.000 0.996 187 T CB 0.449 69.166 68.868 -0.251 0.000 0.927 187 T HN 0.256 nan 8.240 nan 0.000 0.456 188 Y N 1.732 121.978 120.300 -0.090 0.000 2.425 188 Y HA 0.546 5.096 4.550 -0.000 0.000 0.344 188 Y C 0.083 175.960 175.900 -0.038 0.000 0.969 188 Y CA -1.339 56.727 58.100 -0.056 0.000 1.052 188 Y CB 1.155 39.589 38.460 -0.043 0.000 1.215 188 Y HN 0.383 nan 8.280 nan 0.000 0.451 189 L N 2.913 124.205 121.223 0.114 0.000 2.375 189 L HA 0.563 4.903 4.340 -0.000 0.000 0.271 189 L C 0.398 177.290 176.870 0.036 0.000 1.107 189 L CA -0.747 54.120 54.840 0.045 0.000 0.806 189 L CB 1.276 43.345 42.059 0.017 0.000 1.146 189 L HN 0.735 nan 8.230 nan 0.000 0.447 190 T N -1.085 113.463 114.554 -0.009 0.000 2.944 190 T HA 0.574 4.924 4.350 -0.000 0.000 0.284 190 T C -2.393 172.297 174.700 -0.017 0.000 1.010 190 T CA -1.780 60.301 62.100 -0.031 0.000 1.025 190 T CB 1.325 70.142 68.868 -0.083 0.000 1.079 190 T HN 0.374 nan 8.240 nan 0.000 0.516 191 P HA 0.255 nan 4.420 nan 0.000 0.271 191 P C -0.238 177.059 177.300 -0.004 0.000 1.218 191 P CA -0.380 62.719 63.100 -0.002 0.000 0.780 191 P CB 0.588 32.289 31.700 0.002 0.000 0.901 192 E N 0.435 120.637 120.200 0.004 0.000 2.374 192 E HA 0.497 4.847 4.350 -0.000 0.000 0.260 192 E C 0.589 177.195 176.600 0.011 0.000 1.101 192 E CA 0.071 56.475 56.400 0.007 0.000 0.907 192 E CB 0.653 30.359 29.700 0.011 0.000 1.014 192 E HN 0.808 nan 8.360 nan 0.000 0.427 193 G N 1.261 110.071 108.800 0.016 0.000 2.484 193 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.685 193 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.685 193 G C -1.307 173.608 174.900 0.024 0.000 1.294 193 G CA -0.946 44.166 45.100 0.018 0.000 0.879 193 G HN 0.530 nan 8.290 nan 0.000 0.646 194 N N -0.822 117.893 118.700 0.024 0.000 2.312 194 N HA 0.768 5.508 4.740 -0.000 0.000 0.296 194 N C -0.248 175.275 175.510 0.020 0.000 1.193 194 N CA -1.077 51.990 53.050 0.028 0.000 0.773 194 N CB 1.934 40.437 38.487 0.027 0.000 1.435 194 N HN 0.591 nan 8.380 nan 0.000 0.484 195 L N 0.643 121.877 121.223 0.020 0.000 2.399 195 L HA 0.598 4.938 4.340 -0.000 0.000 0.265 195 L C 1.186 178.061 176.870 0.008 0.000 1.089 195 L CA -0.761 54.087 54.840 0.013 0.000 0.802 195 L CB 0.552 42.618 42.059 0.012 0.000 1.180 195 L HN 0.648 nan 8.230 nan 0.000 0.454 196 Q N 0.000 119.803 119.800 0.006 0.000 2.315 196 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 196 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 196 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481