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 3d9r_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKIFNEELAV IEAAAIAYLT AFNRADIPAV IATYTDDGVL XGPGRPAAVG DATA SEQUENCE KDELAEVYLS VFETVGFDXA YEIKEVVQTS ADWAFVRSAT EGTETNKATG DATA SEQUENCE VVTPAAYQEL FLLRKSATGS WQTARYCTSK ISP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 K N 1.847 122.249 120.400 0.003 0.000 2.425 3 K HA 0.569 4.889 4.320 0.001 0.000 0.259 3 K C -1.219 175.396 176.600 0.025 0.000 0.978 3 K CA -0.490 55.803 56.287 0.010 0.000 0.883 3 K CB 1.216 33.712 32.500 -0.006 0.000 1.110 3 K HN 0.567 nan 8.250 nan 0.000 0.436 4 I N 3.250 123.848 120.570 0.046 0.000 2.395 4 I HA 0.145 4.316 4.170 0.001 0.000 0.289 4 I C -0.082 176.126 176.117 0.150 0.000 1.023 4 I CA -0.420 60.926 61.300 0.077 0.000 1.350 4 I CB 0.188 38.220 38.000 0.054 0.000 1.409 4 I HN 0.396 nan 8.210 nan 0.000 0.507 5 F N 6.948 126.882 119.950 -0.025 0.000 2.472 5 F HA 0.175 4.703 4.527 0.001 0.000 0.364 5 F C 0.965 176.742 175.800 -0.037 0.000 1.090 5 F CA -0.778 57.201 58.000 -0.036 0.000 1.188 5 F CB -0.056 38.919 39.000 -0.041 0.000 1.105 5 F HN 0.551 nan 8.300 nan 0.000 0.536 6 N N 4.303 122.982 118.700 -0.035 0.000 2.217 6 N HA -0.171 4.569 4.740 0.001 0.000 0.268 6 N C 1.144 176.475 175.510 -0.298 0.000 1.290 6 N CA 0.254 53.208 53.050 -0.160 0.000 0.831 6 N CB 0.616 39.007 38.487 -0.161 0.000 1.057 6 N HN 0.693 nan 8.380 nan 0.000 0.481 7 E N 3.322 123.422 120.200 -0.167 0.000 2.118 7 E HA -0.186 4.165 4.350 0.001 0.000 0.195 7 E C 1.005 177.482 176.600 -0.206 0.000 0.992 7 E CA 1.372 57.681 56.400 -0.153 0.000 0.804 7 E CB 0.039 29.697 29.700 -0.070 0.000 0.741 7 E HN 0.599 nan 8.360 nan 0.000 0.458 8 E N 0.046 120.132 120.200 -0.190 0.000 2.072 8 E HA -0.119 4.231 4.350 0.001 0.000 0.191 8 E C 2.281 178.653 176.600 -0.381 0.000 0.985 8 E CA 0.683 56.975 56.400 -0.180 0.000 0.801 8 E CB -0.232 29.427 29.700 -0.068 0.000 0.750 8 E HN 0.360 nan 8.360 nan 0.000 0.452 9 L N 0.301 121.213 121.223 -0.518 0.000 2.131 9 L HA -0.177 4.164 4.340 0.001 0.000 0.210 9 L C 2.528 178.934 176.870 -0.773 0.000 1.092 9 L CA 1.057 55.466 54.840 -0.718 0.000 0.759 9 L CB -0.526 40.973 42.059 -0.933 0.000 0.903 9 L HN 0.057 nan 8.230 nan 0.000 0.435 10 A N -0.307 122.065 122.820 -0.746 0.000 1.902 10 A HA -0.124 4.197 4.320 0.001 0.000 0.217 10 A C 2.303 179.752 177.584 -0.226 0.000 1.181 10 A CA 1.677 53.487 52.037 -0.379 0.000 0.623 10 A CB -0.661 18.217 19.000 -0.204 0.000 0.818 10 A HN 0.205 nan 8.150 nan 0.000 0.443 11 V N 0.008 119.774 119.914 -0.246 0.000 2.453 11 V HA -0.201 3.920 4.120 0.001 0.000 0.247 11 V C 2.370 178.290 176.094 -0.289 0.000 1.048 11 V CA 1.707 63.904 62.300 -0.171 0.000 1.049 11 V CB -0.661 31.127 31.823 -0.058 0.000 0.672 11 V HN 0.549 nan 8.190 nan 0.000 0.457 12 I N 0.237 120.471 120.570 -0.559 0.000 2.179 12 I HA -0.267 3.903 4.170 0.001 0.000 0.242 12 I C 2.618 178.475 176.117 -0.434 0.000 1.088 12 I CA 2.030 62.886 61.300 -0.741 0.000 1.357 12 I CB -0.346 37.076 38.000 -0.964 0.000 1.051 12 I HN 0.387 nan 8.210 nan 0.000 0.409 13 E N 1.310 121.316 120.200 -0.324 0.000 2.085 13 E HA -0.270 4.080 4.350 0.001 0.000 0.194 13 E C 2.264 178.748 176.600 -0.195 0.000 0.994 13 E CA 1.399 57.674 56.400 -0.210 0.000 0.801 13 E CB -0.069 29.607 29.700 -0.041 0.000 0.743 13 E HN 0.484 nan 8.360 nan 0.000 0.453 14 A N 1.078 123.808 122.820 -0.149 0.000 1.940 14 A HA -0.145 4.175 4.320 0.001 0.000 0.219 14 A C 2.361 179.866 177.584 -0.131 0.000 1.176 14 A CA 1.885 53.856 52.037 -0.108 0.000 0.631 14 A CB -0.725 18.237 19.000 -0.064 0.000 0.814 14 A HN 0.439 nan 8.150 nan 0.000 0.446 15 A N -0.212 122.517 122.820 -0.152 0.000 1.898 15 A HA 0.218 4.539 4.320 0.001 0.000 0.216 15 A C 2.521 179.969 177.584 -0.227 0.000 1.181 15 A CA 1.917 53.877 52.037 -0.128 0.000 0.620 15 A CB -1.044 17.921 19.000 -0.057 0.000 0.819 15 A HN 1.048 nan 8.150 nan 0.000 0.442 16 A N 0.095 122.660 122.820 -0.425 0.000 1.883 16 A HA -0.130 4.191 4.320 0.001 0.000 0.217 16 A C 2.099 179.396 177.584 -0.478 0.000 1.186 16 A CA 1.654 53.197 52.037 -0.824 0.000 0.624 16 A CB -0.657 17.629 19.000 -1.189 0.000 0.822 16 A HN 0.502 nan 8.150 nan 0.000 0.444 17 I N -0.348 120.002 120.570 -0.365 0.000 2.394 17 I HA -0.239 3.931 4.170 0.001 0.000 0.251 17 I C 2.902 178.889 176.117 -0.216 0.000 1.136 17 I CA 0.764 61.848 61.300 -0.360 0.000 1.425 17 I CB -0.322 37.512 38.000 -0.278 0.000 1.079 17 I HN 0.373 nan 8.210 nan 0.000 0.425 18 A N 0.616 123.357 122.820 -0.133 0.000 1.908 18 A HA -0.301 4.019 4.320 0.001 0.000 0.218 18 A C 2.288 179.842 177.584 -0.049 0.000 1.181 18 A CA 1.748 53.742 52.037 -0.072 0.000 0.627 18 A CB -1.037 17.936 19.000 -0.045 0.000 0.818 18 A HN 0.531 nan 8.150 nan 0.000 0.445 19 Y N 0.496 120.722 120.300 -0.125 0.000 2.097 19 Y HA -0.193 4.357 4.550 0.001 0.000 0.282 19 Y C 1.976 177.856 175.900 -0.034 0.000 1.152 19 Y CA 2.021 60.071 58.100 -0.085 0.000 1.136 19 Y CB -0.431 37.996 38.460 -0.054 0.000 0.975 19 Y HN 0.208 nan 8.280 nan 0.000 0.498 20 L N -0.254 120.911 121.223 -0.096 0.000 2.079 20 L HA -0.236 4.104 4.340 0.001 0.000 0.210 20 L C 2.527 179.325 176.870 -0.121 0.000 1.081 20 L CA 2.037 56.782 54.840 -0.159 0.000 0.752 20 L CB -0.979 40.921 42.059 -0.266 0.000 0.896 20 L HN 0.445 nan 8.230 nan 0.000 0.433 21 T N -3.203 111.279 114.554 -0.119 0.000 2.896 21 T HA 0.027 4.377 4.350 0.001 0.000 0.263 21 T C 2.003 176.657 174.700 -0.076 0.000 1.050 21 T CA 0.634 62.716 62.100 -0.029 0.000 1.140 21 T CB -0.339 68.529 68.868 0.001 0.000 0.877 21 T HN 0.267 nan 8.240 nan 0.000 0.457 22 A N 1.146 123.885 122.820 -0.135 0.000 1.908 22 A HA 0.018 4.339 4.320 0.001 0.000 0.218 22 A C 2.047 179.500 177.584 -0.218 0.000 1.181 22 A CA 1.556 53.493 52.037 -0.167 0.000 0.627 22 A CB -1.207 17.697 19.000 -0.160 0.000 0.818 22 A HN 0.515 nan 8.150 nan 0.000 0.445 23 F N 0.963 120.658 119.950 -0.425 0.000 2.146 23 F HA -0.155 4.373 4.527 0.001 0.000 0.298 23 F C 1.940 177.659 175.800 -0.135 0.000 1.096 23 F CA 1.954 59.763 58.000 -0.319 0.000 1.275 23 F CB -0.230 38.419 39.000 -0.585 0.000 1.008 23 F HN 0.320 nan 8.300 nan 0.000 0.480 24 N N 0.165 118.888 118.700 0.038 0.000 2.459 24 N HA -0.076 4.665 4.740 0.001 0.000 0.181 24 N C 1.519 176.983 175.510 -0.077 0.000 1.046 24 N CA 0.721 53.807 53.050 0.059 0.000 0.904 24 N CB -0.113 38.471 38.487 0.162 0.000 0.964 24 N HN 0.212 nan 8.380 nan 0.000 0.444 25 R N -0.082 120.327 120.500 -0.152 0.000 2.299 25 R HA 0.213 4.553 4.340 0.001 0.000 0.197 25 R C 0.461 176.539 176.300 -0.370 0.000 0.971 25 R CA 0.579 56.562 56.100 -0.196 0.000 1.030 25 R CB 0.066 30.273 30.300 -0.156 0.000 0.932 25 R HN 0.172 nan 8.270 nan 0.000 0.477 26 A N 2.361 124.800 122.820 -0.636 0.000 2.745 26 A HA -0.187 4.134 4.320 0.001 0.000 0.296 26 A C -0.234 176.859 177.584 -0.818 0.000 1.500 26 A CA 1.057 52.319 52.037 -1.292 0.000 0.766 26 A CB -1.629 16.634 19.000 -1.228 0.000 1.030 26 A HN 0.397 nan 8.150 nan 0.000 0.489 27 D N -0.235 119.880 120.400 -0.475 0.000 2.467 27 D HA 0.528 5.168 4.640 0.001 0.000 0.220 27 D C 1.070 177.269 176.300 -0.168 0.000 1.103 27 D CA -0.312 53.533 54.000 -0.258 0.000 0.886 27 D CB -0.002 40.691 40.800 -0.178 0.000 1.025 27 D HN 0.402 nan 8.370 nan 0.000 0.514 28 I N 4.093 124.607 120.570 -0.093 0.000 2.202 28 I HA -0.108 4.062 4.170 0.001 0.000 0.242 28 I C -0.696 175.429 176.117 0.012 0.000 1.091 28 I CA 0.559 61.873 61.300 0.025 0.000 1.368 28 I CB -1.058 37.025 38.000 0.137 0.000 1.058 28 I HN 0.323 nan 8.210 nan 0.000 0.410 29 P HA -0.138 nan 4.420 nan 0.000 0.217 29 P C 1.470 178.776 177.300 0.010 0.000 1.150 29 P CA 1.656 64.765 63.100 0.015 0.000 0.832 29 P CB -0.004 31.699 31.700 0.006 0.000 0.787 30 A N -0.690 122.118 122.820 -0.020 0.000 1.930 30 A HA -0.114 4.207 4.320 0.001 0.000 0.217 30 A C 2.308 179.887 177.584 -0.009 0.000 1.175 30 A CA 1.452 53.476 52.037 -0.022 0.000 0.627 30 A CB -1.614 17.354 19.000 -0.052 0.000 0.815 30 A HN 0.015 nan 8.150 nan 0.000 0.443 31 V N 0.519 120.410 119.914 -0.038 0.000 2.261 31 V HA -0.242 3.879 4.120 0.001 0.000 0.246 31 V C 2.424 178.612 176.094 0.157 0.000 1.047 31 V CA 1.822 64.109 62.300 -0.021 0.000 1.015 31 V CB -0.640 31.029 31.823 -0.257 0.000 0.642 31 V HN 0.499 nan 8.190 nan 0.000 0.446 32 I N 0.811 121.457 120.570 0.128 0.000 2.208 32 I HA -0.228 3.943 4.170 0.001 0.000 0.245 32 I C 2.579 178.828 176.117 0.220 0.000 1.097 32 I CA 1.985 63.406 61.300 0.203 0.000 1.363 32 I CB -1.677 36.393 38.000 0.117 0.000 1.051 32 I HN 0.320 nan 8.210 nan 0.000 0.413 33 A N 0.277 123.175 122.820 0.131 0.000 2.121 33 A HA -0.141 4.180 4.320 0.001 0.000 0.218 33 A C 2.215 179.858 177.584 0.099 0.000 1.154 33 A CA 1.738 53.833 52.037 0.096 0.000 0.679 33 A CB -0.998 18.032 19.000 0.050 0.000 0.795 33 A HN 0.567 nan 8.150 nan 0.000 0.458 34 T N -3.964 110.659 114.554 0.115 0.000 3.085 34 T HA 0.108 4.459 4.350 0.001 0.000 0.263 34 T C 0.413 175.113 174.700 -0.000 0.000 1.127 34 T CA 0.256 62.380 62.100 0.040 0.000 1.103 34 T CB -0.453 68.421 68.868 0.011 0.000 0.921 34 T HN 0.326 nan 8.240 nan 0.000 0.510 35 Y N 2.702 123.037 120.300 0.058 0.000 2.376 35 Y HA 0.445 4.996 4.550 0.001 0.000 0.325 35 Y C 1.409 177.333 175.900 0.040 0.000 1.199 35 Y CA -1.006 57.127 58.100 0.055 0.000 1.206 35 Y CB 1.107 39.608 38.460 0.068 0.000 1.229 35 Y HN 0.118 nan 8.280 nan 0.000 0.480 36 T N -2.045 112.637 114.554 0.213 0.000 2.734 36 T HA -0.037 4.313 4.350 0.001 0.000 0.314 36 T C 0.655 175.431 174.700 0.127 0.000 1.057 36 T CA -0.434 61.739 62.100 0.123 0.000 1.047 36 T CB 0.543 69.468 68.868 0.094 0.000 0.991 36 T HN 0.579 nan 8.240 nan 0.000 0.540 37 D N 0.787 121.233 120.400 0.076 0.000 2.219 37 D HA -0.041 4.600 4.640 0.001 0.000 0.205 37 D C 1.130 177.463 176.300 0.055 0.000 0.970 37 D CA 1.212 55.247 54.000 0.059 0.000 0.851 37 D CB -0.206 40.616 40.800 0.038 0.000 0.943 37 D HN 0.859 nan 8.370 nan 0.000 0.488 38 D N -0.413 120.028 120.400 0.068 0.000 2.525 38 D HA 0.175 4.815 4.640 0.001 0.000 0.229 38 D C 0.888 177.240 176.300 0.087 0.000 1.202 38 D CA -0.514 53.524 54.000 0.063 0.000 0.828 38 D CB -0.494 40.344 40.800 0.063 0.000 1.008 38 D HN -0.089 nan 8.370 nan 0.000 0.493 39 G N -0.170 108.698 108.800 0.113 0.000 2.554 39 G HA2 0.407 4.367 3.960 0.001 0.000 0.238 39 G HA3 0.407 4.367 3.960 0.001 0.000 0.238 39 G C -0.258 174.688 174.900 0.077 0.000 1.259 39 G CA -0.298 44.917 45.100 0.191 0.000 0.843 39 G HN 0.149 nan 8.290 nan 0.000 0.582 40 V N 2.460 122.464 119.914 0.149 0.000 2.540 40 V HA 0.502 4.622 4.120 0.001 0.000 0.302 40 V C 0.046 176.224 176.094 0.139 0.000 1.035 40 V CA -0.728 61.617 62.300 0.076 0.000 0.873 40 V CB 1.211 33.078 31.823 0.075 0.000 0.992 40 V HN 0.787 nan 8.190 nan 0.000 0.428 44 P HA 0.442 nan 4.420 nan 0.000 0.271 44 P C 1.008 178.332 177.300 0.041 0.000 1.216 44 P CA 1.395 64.527 63.100 0.053 0.000 0.776 44 P CB 1.222 32.989 31.700 0.112 0.000 0.881 45 G N 1.429 110.243 108.800 0.023 0.000 2.179 45 G HA2 -0.250 3.710 3.960 0.001 0.000 0.260 45 G HA3 -0.250 3.710 3.960 0.001 0.000 0.260 45 G C 0.103 175.004 174.900 0.002 0.000 0.977 45 G CA -0.175 44.936 45.100 0.017 0.000 0.641 45 G HN 0.638 nan 8.290 nan 0.000 0.533 46 R N 0.192 120.686 120.500 -0.010 0.000 2.651 46 R HA 0.541 4.882 4.340 0.001 0.000 0.278 46 R C -2.502 173.781 176.300 -0.029 0.000 1.010 46 R CA -1.541 54.545 56.100 -0.024 0.000 0.896 46 R CB 2.079 32.353 30.300 -0.042 0.000 1.211 46 R HN 0.140 nan 8.270 nan 0.000 0.456 47 P HA 0.152 nan 4.420 nan 0.000 0.274 47 P C -0.700 176.577 177.300 -0.038 0.000 1.246 47 P CA -0.552 62.531 63.100 -0.029 0.000 0.795 47 P CB 0.508 32.194 31.700 -0.023 0.000 1.006 48 A N 0.956 123.756 122.820 -0.034 0.000 2.567 48 A HA 0.385 4.706 4.320 0.001 0.000 0.240 48 A C 0.580 178.138 177.584 -0.043 0.000 1.053 48 A CA 0.226 52.241 52.037 -0.036 0.000 0.755 48 A CB -0.752 18.234 19.000 -0.023 0.000 0.978 48 A HN 0.646 nan 8.150 nan 0.000 0.507 49 A N 2.990 125.773 122.820 -0.062 0.000 2.252 49 A HA 0.561 4.882 4.320 0.001 0.000 0.309 49 A C -0.327 177.217 177.584 -0.068 0.000 1.285 49 A CA -0.404 51.588 52.037 -0.076 0.000 0.900 49 A CB 0.326 19.253 19.000 -0.122 0.000 1.157 49 A HN 1.026 nan 8.150 nan 0.000 0.536 50 V N 2.734 122.620 119.914 -0.045 0.000 2.357 50 V HA 0.750 4.871 4.120 0.001 0.000 0.284 50 V C 0.703 176.779 176.094 -0.030 0.000 1.018 50 V CA 0.662 62.946 62.300 -0.028 0.000 0.841 50 V CB 0.343 32.161 31.823 -0.008 0.000 0.991 50 V HN 1.926 nan 8.190 nan 0.000 0.437 51 G N 4.584 113.362 108.800 -0.036 0.000 2.690 51 G HA2 -0.145 3.815 3.960 0.001 0.000 0.686 51 G HA3 -0.145 3.815 3.960 0.001 0.000 0.686 51 G C 0.134 175.006 174.900 -0.047 0.000 1.277 51 G CA -0.115 44.971 45.100 -0.024 0.000 0.799 51 G HN 0.632 nan 8.290 nan 0.000 0.613 52 K N -0.223 120.164 120.400 -0.022 0.000 2.097 52 K HA -0.096 4.225 4.320 0.001 0.000 0.206 52 K C 1.914 178.515 176.600 0.001 0.000 1.049 52 K CA 1.797 58.076 56.287 -0.014 0.000 0.933 52 K CB -0.102 32.412 32.500 0.022 0.000 0.717 52 K HN 0.517 nan 8.250 nan 0.000 0.442 53 D N 0.862 121.264 120.400 0.003 0.000 2.097 53 D HA -0.144 4.497 4.640 0.001 0.000 0.195 53 D C 1.738 178.040 176.300 0.003 0.000 0.989 53 D CA 1.213 55.218 54.000 0.010 0.000 0.827 53 D CB -0.051 40.754 40.800 0.008 0.000 0.966 53 D HN 0.255 nan 8.370 nan 0.000 0.456 54 E N 0.046 120.237 120.200 -0.015 0.000 2.072 54 E HA -0.093 4.257 4.350 0.001 0.000 0.191 54 E C 2.392 178.965 176.600 -0.045 0.000 0.985 54 E CA 0.288 56.671 56.400 -0.029 0.000 0.801 54 E CB -0.057 29.619 29.700 -0.039 0.000 0.750 54 E HN 0.248 nan 8.360 nan 0.000 0.452 55 L N 0.626 121.812 121.223 -0.061 0.000 2.012 55 L HA -0.244 4.097 4.340 0.001 0.000 0.210 55 L C 2.621 179.554 176.870 0.105 0.000 1.073 55 L CA 1.240 56.042 54.840 -0.062 0.000 0.748 55 L CB -0.515 41.451 42.059 -0.154 0.000 0.891 55 L HN 0.160 nan 8.230 nan 0.000 0.431 56 A N -0.541 122.347 122.820 0.113 0.000 1.877 56 A HA -0.200 4.121 4.320 0.001 0.000 0.216 56 A C 2.188 179.848 177.584 0.126 0.000 1.186 56 A CA 1.511 53.643 52.037 0.158 0.000 0.620 56 A CB -0.405 18.654 19.000 0.099 0.000 0.822 56 A HN 0.361 nan 8.150 nan 0.000 0.443 57 E N -0.143 120.093 120.200 0.059 0.000 2.118 57 E HA -0.125 4.226 4.350 0.001 0.000 0.195 57 E C 2.205 178.813 176.600 0.014 0.000 0.992 57 E CA 1.363 57.785 56.400 0.036 0.000 0.804 57 E CB -0.558 29.150 29.700 0.013 0.000 0.741 57 E HN 0.409 nan 8.360 nan 0.000 0.458 58 V N 0.460 120.350 119.914 -0.040 0.000 2.379 58 V HA -0.230 3.891 4.120 0.001 0.000 0.245 58 V C 2.058 178.061 176.094 -0.151 0.000 1.044 58 V CA 1.443 63.665 62.300 -0.129 0.000 1.036 58 V CB -0.642 31.035 31.823 -0.243 0.000 0.664 58 V HN 0.176 nan 8.190 nan 0.000 0.453 59 Y N -0.633 119.656 120.300 -0.018 0.000 2.181 59 Y HA -0.192 4.358 4.550 0.001 0.000 0.288 59 Y C 2.217 178.082 175.900 -0.058 0.000 1.146 59 Y CA 1.397 59.449 58.100 -0.080 0.000 1.164 59 Y CB -0.566 37.942 38.460 0.080 0.000 0.982 59 Y HN 0.163 nan 8.280 nan 0.000 0.515 60 L N -0.771 120.577 121.223 0.210 0.000 2.083 60 L HA -0.187 4.154 4.340 0.001 0.000 0.209 60 L C 2.546 179.491 176.870 0.125 0.000 1.083 60 L CA 2.054 57.013 54.840 0.197 0.000 0.752 60 L CB -1.241 40.904 42.059 0.143 0.000 0.899 60 L HN 0.222 nan 8.230 nan 0.000 0.433 61 S N -1.658 114.075 115.700 0.055 0.000 2.383 61 S HA -0.117 4.353 4.470 0.001 0.000 0.227 61 S C 2.007 176.619 174.600 0.019 0.000 1.026 61 S CA 1.310 59.529 58.200 0.031 0.000 0.981 61 S CB -0.320 62.883 63.200 0.004 0.000 0.818 61 S HN 0.274 nan 8.310 nan 0.000 0.472 62 V N 1.133 121.019 119.914 -0.047 0.000 2.295 62 V HA -0.111 4.009 4.120 0.001 0.000 0.246 62 V C 2.148 178.249 176.094 0.011 0.000 1.049 62 V CA 1.958 64.222 62.300 -0.060 0.000 1.024 62 V CB -0.909 30.797 31.823 -0.194 0.000 0.648 62 V HN 0.517 nan 8.190 nan 0.000 0.447 63 F N 0.257 120.304 119.950 0.161 0.000 2.456 63 F HA 0.003 4.530 4.527 0.001 0.000 0.298 63 F C 2.345 178.178 175.800 0.054 0.000 1.104 63 F CA 0.705 58.764 58.000 0.099 0.000 1.435 63 F CB -0.647 38.380 39.000 0.044 0.000 1.078 63 F HN 0.225 nan 8.300 nan 0.000 0.546 64 E N -0.519 119.805 120.200 0.207 0.000 2.150 64 E HA -0.124 4.226 4.350 0.001 0.000 0.193 64 E C 1.933 178.581 176.600 0.081 0.000 0.985 64 E CA 1.658 58.130 56.400 0.120 0.000 0.814 64 E CB -0.093 29.659 29.700 0.087 0.000 0.752 64 E HN 0.287 nan 8.360 nan 0.000 0.466 65 T N -0.109 114.488 114.554 0.072 0.000 2.939 65 T HA 0.070 4.420 4.350 0.001 0.000 0.254 65 T C 0.505 175.209 174.700 0.007 0.000 1.041 65 T CA 0.377 62.499 62.100 0.036 0.000 1.142 65 T CB 0.535 69.422 68.868 0.032 0.000 0.874 65 T HN -0.143 nan 8.240 nan 0.000 0.452 66 V N 0.769 120.682 119.914 -0.001 0.000 2.789 66 V HA 0.711 4.831 4.120 0.001 0.000 0.311 66 V C 0.052 176.073 176.094 -0.122 0.000 1.073 66 V CA -1.129 61.083 62.300 -0.146 0.000 0.921 66 V CB 1.813 33.427 31.823 -0.349 0.000 1.009 66 V HN 0.378 nan 8.190 nan 0.000 0.426 67 G N 2.778 111.481 108.800 -0.161 0.000 2.335 67 G HA2 0.648 4.608 3.960 0.001 0.000 0.316 67 G HA3 0.648 4.608 3.960 0.001 0.000 0.316 67 G C -1.131 173.676 174.900 -0.155 0.000 1.129 67 G CA -0.213 44.853 45.100 -0.055 0.000 0.899 67 G HN 0.379 nan 8.290 nan 0.000 0.448 68 F N 1.382 121.422 119.950 0.151 0.000 2.421 68 F HA 0.462 4.989 4.527 0.001 0.000 0.337 68 F C 0.385 176.268 175.800 0.138 0.000 1.105 68 F CA -0.586 57.526 58.000 0.187 0.000 1.049 68 F CB 2.305 41.489 39.000 0.306 0.000 1.139 68 F HN 0.372 nan 8.300 nan 0.000 0.479 72 Y N -0.134 120.222 120.300 0.094 0.000 2.567 72 Y HA 0.900 5.451 4.550 0.001 0.000 0.333 72 Y C -0.195 175.754 175.900 0.081 0.000 1.106 72 Y CA -1.023 57.139 58.100 0.102 0.000 1.157 72 Y CB 1.508 40.036 38.460 0.113 0.000 1.277 72 Y HN 0.797 nan 8.280 nan 0.000 0.490 73 E N 2.289 122.685 120.200 0.326 0.000 2.287 73 E HA 0.362 4.712 4.350 0.001 0.000 0.274 73 E C -1.721 175.032 176.600 0.255 0.000 0.896 73 E CA -0.768 55.749 56.400 0.196 0.000 0.788 73 E CB 1.519 31.278 29.700 0.100 0.000 1.244 73 E HN 0.682 nan 8.360 nan 0.000 0.408 74 I N 4.823 125.529 120.570 0.227 0.000 2.352 74 I HA 0.119 4.289 4.170 0.001 0.000 0.290 74 I C 1.058 177.235 176.117 0.100 0.000 1.036 74 I CA -0.083 61.312 61.300 0.158 0.000 1.336 74 I CB 0.899 38.972 38.000 0.120 0.000 1.407 74 I HN 0.544 nan 8.210 nan 0.000 0.497 75 K N 4.854 125.319 120.400 0.107 0.000 2.287 75 K HA 0.141 4.462 4.320 0.001 0.000 0.199 75 K C 0.378 177.023 176.600 0.075 0.000 1.061 75 K CA 0.597 56.937 56.287 0.087 0.000 0.976 75 K CB 0.759 33.322 32.500 0.104 0.000 0.898 75 K HN 0.791 nan 8.250 nan 0.000 0.492 76 E N -0.548 119.705 120.200 0.088 0.000 2.388 76 E HA 0.358 4.709 4.350 0.001 0.000 0.280 76 E C -1.366 175.238 176.600 0.007 0.000 1.019 76 E CA -0.816 55.619 56.400 0.057 0.000 0.806 76 E CB 1.879 31.634 29.700 0.092 0.000 1.246 76 E HN -0.257 nan 8.360 nan 0.000 0.443 77 V N 1.698 121.582 119.914 -0.050 0.000 2.443 77 V HA 0.458 4.578 4.120 0.001 0.000 0.293 77 V C -0.834 175.088 176.094 -0.287 0.000 1.021 77 V CA -0.707 61.502 62.300 -0.151 0.000 0.848 77 V CB 1.472 33.289 31.823 -0.010 0.000 0.998 77 V HN 0.588 nan 8.190 nan 0.000 0.424 78 V N 4.521 124.075 119.914 -0.601 0.000 2.577 78 V HA 0.454 4.575 4.120 0.001 0.000 0.303 78 V C -0.311 175.475 176.094 -0.512 0.000 1.042 78 V CA -0.583 61.335 62.300 -0.637 0.000 0.872 78 V CB 1.881 33.103 31.823 -1.001 0.000 0.998 78 V HN 0.937 nan 8.190 nan 0.000 0.423 79 Q N 2.019 121.648 119.800 -0.286 0.000 2.274 79 Q HA 0.371 4.712 4.340 0.001 0.000 0.256 79 Q C 0.876 176.869 176.000 -0.012 0.000 0.927 79 Q CA 0.068 55.783 55.803 -0.147 0.000 0.939 79 Q CB 1.686 30.343 28.738 -0.134 0.000 1.201 79 Q HN 0.974 nan 8.270 nan 0.000 0.426 80 T N -0.755 113.871 114.554 0.118 0.000 3.023 80 T HA 0.183 4.533 4.350 0.001 0.000 0.249 80 T C 0.613 175.415 174.700 0.170 0.000 1.050 80 T CA 0.536 62.733 62.100 0.162 0.000 1.088 80 T CB 0.226 69.235 68.868 0.235 0.000 0.946 80 T HN 0.520 nan 8.240 nan 0.000 0.480 81 S N -0.713 115.130 115.700 0.238 0.000 2.688 81 S HA 0.765 5.236 4.470 0.001 0.000 0.275 81 S C 1.311 176.063 174.600 0.253 0.000 1.175 81 S CA -0.390 57.945 58.200 0.226 0.000 0.818 81 S CB 0.962 64.315 63.200 0.256 0.000 1.157 81 S HN 0.299 nan 8.310 nan 0.000 0.482 82 A N 0.599 123.532 122.820 0.190 0.000 1.927 82 A HA -0.080 4.240 4.320 0.001 0.000 0.220 82 A C 1.222 178.895 177.584 0.148 0.000 1.185 82 A CA 2.235 54.361 52.037 0.148 0.000 0.639 82 A CB -0.905 18.142 19.000 0.077 0.000 0.820 82 A HN 0.793 nan 8.150 nan 0.000 0.451 83 D N -3.453 117.017 120.400 0.118 0.000 2.431 83 D HA 0.223 4.864 4.640 0.001 0.000 0.213 83 D C -0.840 175.287 176.300 -0.288 0.000 1.130 83 D CA 0.050 53.916 54.000 -0.223 0.000 0.834 83 D CB 0.195 40.816 40.800 -0.298 0.000 0.985 83 D HN 0.565 nan 8.370 nan 0.000 0.504 84 W N 0.748 122.259 121.300 0.351 0.000 3.022 84 W HA 0.674 5.334 4.660 0.000 0.000 0.335 84 W C -0.507 176.224 176.519 0.354 0.000 1.133 84 W CA -0.766 56.813 57.345 0.389 0.000 1.219 84 W CB 1.709 31.298 29.460 0.216 0.000 1.409 84 W HN -0.222 nan 8.180 nan 0.000 0.507 85 A N 2.226 125.354 122.820 0.513 0.000 2.609 85 A HA 0.903 5.223 4.320 0.001 0.000 0.291 85 A C -1.941 175.801 177.584 0.265 0.000 1.096 85 A CA -0.787 51.331 52.037 0.135 0.000 0.684 85 A CB 1.112 19.896 19.000 -0.360 0.000 1.282 85 A HN 0.836 nan 8.150 nan 0.000 0.412 86 F N -0.757 119.235 119.950 0.069 0.000 2.576 86 F HA 0.856 5.383 4.527 0.001 0.000 0.313 86 F C -1.142 174.683 175.800 0.043 0.000 1.078 86 F CA -1.198 56.860 58.000 0.096 0.000 0.921 86 F CB 1.529 40.599 39.000 0.117 0.000 1.232 86 F HN 0.368 nan 8.300 nan 0.000 0.459 87 V N 2.804 122.885 119.914 0.279 0.000 2.604 87 V HA 0.607 4.728 4.120 0.001 0.000 0.305 87 V C -0.726 175.609 176.094 0.403 0.000 1.043 87 V CA -0.835 61.567 62.300 0.170 0.000 0.888 87 V CB 1.954 33.713 31.823 -0.107 0.000 0.995 87 V HN 0.915 nan 8.190 nan 0.000 0.429 88 R N 2.445 123.130 120.500 0.308 0.000 2.494 88 R HA 0.767 5.108 4.340 0.001 0.000 0.305 88 R C -0.398 176.050 176.300 0.247 0.000 0.959 88 R CA -0.076 56.200 56.100 0.294 0.000 0.864 88 R CB 1.807 32.255 30.300 0.248 0.000 1.159 88 R HN 0.979 nan 8.270 nan 0.000 0.446 89 S N 1.916 117.781 115.700 0.274 0.000 2.685 89 S HA 0.898 5.369 4.470 0.001 0.000 0.282 89 S C -1.344 173.382 174.600 0.209 0.000 1.159 89 S CA -0.855 57.499 58.200 0.257 0.000 0.833 89 S CB 2.061 65.468 63.200 0.344 0.000 1.151 89 S HN 0.694 nan 8.310 nan 0.000 0.485 90 A N 0.908 123.854 122.820 0.209 0.000 2.449 90 A HA 0.883 5.203 4.320 0.001 0.000 0.302 90 A C -0.303 177.412 177.584 0.219 0.000 1.048 90 A CA -0.614 51.533 52.037 0.183 0.000 0.708 90 A CB 1.445 20.525 19.000 0.134 0.000 1.274 90 A HN 1.522 nan 8.150 nan 0.000 0.410 91 T N -0.561 114.129 114.554 0.226 0.000 2.893 91 T HA 0.808 5.159 4.350 0.001 0.000 0.291 91 T C -0.748 174.091 174.700 0.232 0.000 1.028 91 T CA -0.530 61.715 62.100 0.241 0.000 0.995 91 T CB 1.651 70.665 68.868 0.243 0.000 1.051 91 T HN 1.035 nan 8.240 nan 0.000 0.470 92 E N 0.564 120.885 120.200 0.202 0.000 2.392 92 E HA 0.731 5.082 4.350 0.001 0.000 0.279 92 E C -0.218 176.487 176.600 0.175 0.000 0.964 92 E CA -1.246 55.264 56.400 0.182 0.000 0.777 92 E CB 1.509 31.281 29.700 0.120 0.000 1.249 92 E HN 1.102 nan 8.360 nan 0.000 0.449 93 G N 1.018 109.924 108.800 0.177 0.000 2.564 93 G HA2 0.325 4.285 3.960 0.001 0.000 0.139 93 G HA3 0.325 4.285 3.960 0.001 0.000 0.139 93 G C -0.847 174.151 174.900 0.163 0.000 1.147 93 G CA -0.039 45.158 45.100 0.161 0.000 1.031 93 G HN 1.055 nan 8.290 nan 0.000 0.482 94 T N -1.814 112.842 114.554 0.170 0.000 2.930 94 T HA 0.780 5.131 4.350 0.001 0.000 0.290 94 T C -0.947 173.841 174.700 0.147 0.000 1.052 94 T CA -0.419 61.761 62.100 0.133 0.000 1.017 94 T CB 2.865 71.782 68.868 0.082 0.000 1.137 94 T HN 0.624 nan 8.240 nan 0.000 0.511 95 E N 0.351 120.590 120.200 0.064 0.000 2.218 95 E HA 0.479 4.829 4.350 0.001 0.000 0.263 95 E C -1.232 175.320 176.600 -0.080 0.000 0.879 95 E CA -0.695 55.658 56.400 -0.078 0.000 0.762 95 E CB 1.644 31.319 29.700 -0.042 0.000 1.166 95 E HN 0.730 nan 8.360 nan 0.000 0.415 96 T N 3.528 118.012 114.554 -0.117 0.000 2.771 96 T HA 0.219 4.569 4.350 0.001 0.000 0.281 96 T C -0.142 174.505 174.700 -0.089 0.000 0.982 96 T CA -0.727 61.331 62.100 -0.070 0.000 0.978 96 T CB 0.748 69.593 68.868 -0.038 0.000 0.930 96 T HN 0.363 nan 8.240 nan 0.000 0.447 97 N N 2.613 121.280 118.700 -0.055 0.000 2.442 97 N HA 0.069 4.810 4.740 0.001 0.000 0.265 97 N C 0.868 176.362 175.510 -0.025 0.000 1.138 97 N CA -0.130 52.895 53.050 -0.042 0.000 0.956 97 N CB 0.724 39.198 38.487 -0.023 0.000 1.067 97 N HN 0.517 nan 8.380 nan 0.000 0.474 98 K N 2.640 123.029 120.400 -0.019 0.000 2.288 98 K HA -0.045 4.276 4.320 0.001 0.000 0.201 98 K C 1.628 178.228 176.600 -0.000 0.000 1.048 98 K CA 0.812 57.096 56.287 -0.005 0.000 0.956 98 K CB 0.163 32.667 32.500 0.007 0.000 0.746 98 K HN 0.589 nan 8.250 nan 0.000 0.461 99 A N 1.131 123.951 122.820 0.000 0.000 1.840 99 A HA -0.135 4.185 4.320 0.001 0.000 0.214 99 A C 2.285 179.869 177.584 0.001 0.000 1.198 99 A CA 2.086 54.124 52.037 0.002 0.000 0.608 99 A CB -0.921 18.081 19.000 0.004 0.000 0.839 99 A HN 0.395 nan 8.150 nan 0.000 0.443 100 T N -4.692 109.861 114.554 -0.002 0.000 3.054 100 T HA 0.381 4.732 4.350 0.001 0.000 0.259 100 T C 1.516 176.215 174.700 -0.002 0.000 1.092 100 T CA 1.245 63.344 62.100 -0.001 0.000 1.121 100 T CB 0.108 68.975 68.868 -0.001 0.000 0.912 100 T HN 1.806 nan 8.240 nan 0.000 0.489 101 G N 0.753 109.550 108.800 -0.005 0.000 2.176 101 G HA2 -0.236 3.724 3.960 0.001 0.000 0.253 101 G HA3 -0.236 3.724 3.960 0.001 0.000 0.253 101 G C 0.125 175.022 174.900 -0.005 0.000 0.979 101 G CA -0.006 45.091 45.100 -0.005 0.000 0.641 101 G HN 0.717 nan 8.290 nan 0.000 0.530 102 V N 1.720 121.631 119.914 -0.006 0.000 2.446 102 V HA 0.345 4.465 4.120 0.001 0.000 0.276 102 V C 0.995 177.085 176.094 -0.007 0.000 1.030 102 V CA -0.065 62.233 62.300 -0.004 0.000 1.033 102 V CB 1.370 33.192 31.823 -0.003 0.000 0.993 102 V HN 0.308 nan 8.190 nan 0.000 0.477 103 V N 5.763 125.676 119.914 -0.001 0.000 2.432 103 V HA 0.526 4.646 4.120 0.001 0.000 0.275 103 V C 0.467 176.567 176.094 0.010 0.000 1.043 103 V CA -0.232 62.070 62.300 0.003 0.000 0.925 103 V CB 1.356 33.185 31.823 0.010 0.000 0.985 103 V HN 1.029 nan 8.190 nan 0.000 0.466 104 T N 3.670 118.233 114.554 0.015 0.000 2.906 104 T HA 0.643 4.993 4.350 0.001 0.000 0.295 104 T C -3.009 171.717 174.700 0.043 0.000 1.061 104 T CA -2.319 59.795 62.100 0.024 0.000 1.000 104 T CB 2.403 71.282 68.868 0.019 0.000 1.103 104 T HN 0.436 nan 8.240 nan 0.000 0.486 105 P HA 0.502 nan 4.420 nan 0.000 0.271 105 P C -1.080 176.263 177.300 0.072 0.000 1.218 105 P CA -0.280 62.855 63.100 0.059 0.000 0.780 105 P CB 0.718 32.442 31.700 0.041 0.000 0.901 106 A N 1.583 124.472 122.820 0.115 0.000 2.549 106 A HA 0.787 5.107 4.320 0.001 0.000 0.297 106 A C -1.439 176.237 177.584 0.154 0.000 1.061 106 A CA -0.544 51.577 52.037 0.139 0.000 0.690 106 A CB 1.736 20.924 19.000 0.312 0.000 1.287 106 A HN 0.600 nan 8.150 nan 0.000 0.402 107 A N 0.900 123.732 122.820 0.020 0.000 2.459 107 A HA 0.790 5.111 4.320 0.001 0.000 0.296 107 A C -1.749 175.757 177.584 -0.129 0.000 1.039 107 A CA -0.326 51.741 52.037 0.050 0.000 0.698 107 A CB 0.822 19.832 19.000 0.017 0.000 1.261 107 A HN 1.029 nan 8.150 nan 0.000 0.405 108 Y N 0.392 120.736 120.300 0.073 0.000 2.609 108 Y HA 0.636 5.186 4.550 0.001 0.000 0.342 108 Y C 0.092 176.011 175.900 0.032 0.000 1.058 108 Y CA -0.597 57.526 58.100 0.039 0.000 1.055 108 Y CB 2.212 40.685 38.460 0.022 0.000 1.292 108 Y HN 0.783 nan 8.280 nan 0.000 0.476 109 Q N 0.476 120.373 119.800 0.161 0.000 2.372 109 Q HA 0.789 5.130 4.340 0.001 0.000 0.273 109 Q C -1.795 174.212 176.000 0.012 0.000 1.078 109 Q CA -1.157 54.700 55.803 0.090 0.000 0.806 109 Q CB 3.151 31.920 28.738 0.051 0.000 1.332 109 Q HN 0.645 nan 8.270 nan 0.000 0.435 110 E N 1.322 121.521 120.200 -0.001 0.000 2.293 110 E HA 0.544 4.895 4.350 0.001 0.000 0.270 110 E C -1.797 174.740 176.600 -0.106 0.000 0.879 110 E CA -0.768 55.525 56.400 -0.179 0.000 0.756 110 E CB 2.398 32.048 29.700 -0.084 0.000 1.208 110 E HN 0.486 nan 8.360 nan 0.000 0.428 111 L N 3.272 124.320 121.223 -0.291 0.000 2.349 111 L HA 0.563 4.903 4.340 0.001 0.000 0.278 111 L C -1.854 174.954 176.870 -0.102 0.000 0.996 111 L CA -0.408 54.390 54.840 -0.069 0.000 0.825 111 L CB 0.469 42.478 42.059 -0.084 0.000 1.243 111 L HN 0.448 nan 8.230 nan 0.000 0.412 112 F N 5.580 125.609 119.950 0.131 0.000 2.427 112 F HA 0.511 5.038 4.527 0.001 0.000 0.346 112 F C -0.304 175.613 175.800 0.195 0.000 1.120 112 F CA -0.647 57.457 58.000 0.173 0.000 1.033 112 F CB 1.371 40.440 39.000 0.114 0.000 1.126 112 F HN 0.185 nan 8.300 nan 0.000 0.462 113 L N 4.854 126.294 121.223 0.362 0.000 2.257 113 L HA 0.484 4.825 4.340 0.001 0.000 0.290 113 L C -0.739 176.365 176.870 0.390 0.000 1.044 113 L CA -0.216 54.861 54.840 0.395 0.000 0.810 113 L CB 0.879 43.155 42.059 0.361 0.000 1.193 113 L HN 0.443 nan 8.230 nan 0.000 0.425 114 L N 4.474 125.929 121.223 0.386 0.000 2.334 114 L HA 0.632 4.972 4.340 0.001 0.000 0.276 114 L C -0.008 177.038 176.870 0.292 0.000 1.014 114 L CA -0.398 54.630 54.840 0.314 0.000 0.815 114 L CB 1.582 43.792 42.059 0.252 0.000 1.268 114 L HN 0.451 nan 8.230 nan 0.000 0.428 115 R N 2.387 122.860 120.500 -0.046 0.000 2.480 115 R HA 0.369 4.709 4.340 0.001 0.000 0.306 115 R C -0.833 175.088 176.300 -0.632 0.000 0.958 115 R CA -0.885 54.800 56.100 -0.692 0.000 0.861 115 R CB 1.503 31.190 30.300 -1.020 0.000 1.171 115 R HN 0.571 nan 8.270 nan 0.000 0.445 116 K N 2.268 121.954 120.400 -1.190 0.000 2.322 116 K HA 0.078 4.398 4.320 0.001 0.000 0.283 116 K C 0.040 176.200 176.600 -0.732 0.000 1.042 116 K CA -0.128 55.341 56.287 -1.362 0.000 0.958 116 K CB 0.765 32.178 32.500 -1.811 0.000 0.984 116 K HN 0.686 nan 8.250 nan 0.000 0.473 117 S N 3.115 118.506 115.700 -0.516 0.000 2.641 117 S HA 0.234 4.704 4.470 0.001 0.000 0.261 117 S C 1.270 175.713 174.600 -0.262 0.000 1.257 117 S CA -0.159 57.852 58.200 -0.316 0.000 0.983 117 S CB 1.352 64.424 63.200 -0.214 0.000 0.990 117 S HN 0.673 nan 8.310 nan 0.000 0.572 118 A N 0.526 123.242 122.820 -0.175 0.000 2.015 118 A HA 0.029 4.350 4.320 0.001 0.000 0.219 118 A C 2.170 179.682 177.584 -0.120 0.000 1.163 118 A CA 1.700 53.658 52.037 -0.131 0.000 0.646 118 A CB -1.547 17.399 19.000 -0.089 0.000 0.806 118 A HN 1.163 nan 8.150 nan 0.000 0.448 119 T N -4.948 109.533 114.554 -0.122 0.000 3.107 119 T HA 0.419 4.769 4.350 0.001 0.000 0.249 119 T C 1.241 175.864 174.700 -0.129 0.000 1.096 119 T CA 1.025 63.063 62.100 -0.103 0.000 1.012 119 T CB 0.122 68.944 68.868 -0.077 0.000 0.977 119 T HN 1.643 nan 8.240 nan 0.000 0.527 120 G N 1.526 110.209 108.800 -0.196 0.000 2.141 120 G HA2 -0.225 3.736 3.960 0.001 0.000 0.231 120 G HA3 -0.225 3.736 3.960 0.001 0.000 0.231 120 G C 0.117 174.843 174.900 -0.289 0.000 0.984 120 G CA 0.037 44.986 45.100 -0.251 0.000 0.660 120 G HN 1.273 nan 8.290 nan 0.000 0.525 121 S N -0.605 114.945 115.700 -0.250 0.000 2.508 121 S HA 0.635 5.106 4.470 0.001 0.000 0.284 121 S C -0.152 174.290 174.600 -0.263 0.000 1.192 121 S CA -0.796 57.299 58.200 -0.174 0.000 1.070 121 S CB 1.209 64.362 63.200 -0.078 0.000 1.004 121 S HN 0.387 nan 8.310 nan 0.000 0.493 122 W N 1.931 123.169 121.300 -0.103 0.000 2.311 122 W HA 0.413 5.074 4.660 0.000 0.000 0.310 122 W C 0.713 177.167 176.519 -0.110 0.000 1.274 122 W CA -0.221 57.051 57.345 -0.122 0.000 1.215 122 W CB 0.580 29.966 29.460 -0.123 0.000 1.227 122 W HN 0.622 nan 8.180 nan 0.000 0.523 123 Q N 1.231 121.087 119.800 0.093 0.000 2.433 123 Q HA 0.436 4.776 4.340 0.001 0.000 0.279 123 Q C -0.647 175.385 176.000 0.053 0.000 1.105 123 Q CA -1.092 54.735 55.803 0.039 0.000 0.815 123 Q CB 2.155 30.890 28.738 -0.005 0.000 1.403 123 Q HN 0.181 nan 8.270 nan 0.000 0.435 124 T N 1.160 115.706 114.554 -0.013 0.000 2.737 124 T HA 0.280 4.631 4.350 0.001 0.000 0.296 124 T C 0.628 175.392 174.700 0.106 0.000 0.922 124 T CA -0.025 62.066 62.100 -0.015 0.000 1.079 124 T CB 1.004 69.659 68.868 -0.355 0.000 0.892 124 T HN 0.714 nan 8.240 nan 0.000 0.514 125 A N 4.600 127.534 122.820 0.190 0.000 1.887 125 A HA 0.227 4.547 4.320 0.001 0.000 0.212 125 A C 1.035 178.794 177.584 0.291 0.000 1.198 125 A CA 0.578 52.764 52.037 0.249 0.000 0.628 125 A CB 0.305 19.491 19.000 0.311 0.000 0.847 125 A HN 0.541 nan 8.150 nan 0.000 0.449 126 R N -1.847 118.821 120.500 0.280 0.000 2.621 126 R HA 0.541 4.881 4.340 0.001 0.000 0.284 126 R C -2.133 174.304 176.300 0.227 0.000 0.998 126 R CA -0.404 55.840 56.100 0.241 0.000 0.895 126 R CB 1.265 31.671 30.300 0.177 0.000 1.195 126 R HN 0.357 nan 8.270 nan 0.000 0.450 127 Y N 1.328 121.643 120.300 0.025 0.000 2.457 127 Y HA 0.515 5.065 4.550 0.001 0.000 0.343 127 Y C -1.248 174.567 175.900 -0.142 0.000 0.994 127 Y CA -0.778 57.225 58.100 -0.162 0.000 1.031 127 Y CB 1.460 39.756 38.460 -0.274 0.000 1.246 127 Y HN 0.712 nan 8.280 nan 0.000 0.449 128 C N 3.114 121.976 119.300 -0.730 0.000 2.626 128 C HA 0.826 5.286 4.460 0.001 0.000 0.310 128 C C -0.317 174.182 174.990 -0.818 0.000 1.191 128 C CA -1.031 57.632 59.018 -0.592 0.000 1.517 128 C CB 1.098 28.664 27.740 -0.291 0.000 2.102 128 C HN 0.898 nan 8.230 nan 0.000 0.479 129 T N 1.810 116.042 114.554 -0.536 0.000 2.928 129 T HA 0.725 5.076 4.350 0.001 0.000 0.296 129 T C -0.473 174.183 174.700 -0.072 0.000 1.000 129 T CA -0.038 61.868 62.100 -0.325 0.000 0.989 129 T CB 0.876 69.567 68.868 -0.296 0.000 1.005 129 T HN 0.995 nan 8.240 nan 0.000 0.442 130 S N 4.059 119.759 115.700 0.000 0.000 2.503 130 S HA 0.581 5.051 4.470 0.001 0.000 0.301 130 S C -0.446 174.187 174.600 0.055 0.000 1.087 130 S CA -1.087 57.135 58.200 0.037 0.000 1.042 130 S CB 1.607 64.793 63.200 -0.023 0.000 1.043 130 S HN 0.776 nan 8.310 nan 0.000 0.489 131 K N 1.860 122.223 120.400 -0.062 0.000 2.349 131 K HA 0.317 4.638 4.320 0.001 0.000 0.289 131 K C 0.426 176.879 176.600 -0.245 0.000 1.064 131 K CA -0.375 55.655 56.287 -0.428 0.000 0.947 131 K CB 0.136 32.375 32.500 -0.434 0.000 1.007 131 K HN 0.709 nan 8.250 nan 0.000 0.478 132 I N 1.942 122.373 120.570 -0.232 0.000 2.500 132 I HA -0.160 4.011 4.170 0.001 0.000 0.252 132 I C 0.415 176.464 176.117 -0.112 0.000 1.142 132 I CA 0.535 61.764 61.300 -0.119 0.000 1.451 132 I CB 0.063 38.021 38.000 -0.069 0.000 1.093 132 I HN 0.630 nan 8.210 nan 0.000 0.430 133 S N -1.158 114.449 115.700 -0.155 0.000 2.565 133 S HA 0.455 4.926 4.470 0.001 0.000 0.274 133 S C -2.956 171.580 174.600 -0.106 0.000 1.144 133 S CA -1.261 56.880 58.200 -0.099 0.000 0.849 133 S CB 1.522 64.691 63.200 -0.052 0.000 1.103 133 S HN -0.265 nan 8.310 nan 0.000 0.455 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 134 P CB 0.000 31.690 31.700 -0.017 0.000 0.726