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 1z6y_1_A DATA FIRST_RESID 3 DATA SEQUENCE ILFTRIWRLF NHQEHKVIIV GLDNAGKTTI LYQFSMNEVV HTSPTIGSNV DATA SEQUENCE EEIVINNTRF LMWDIGGQES LRSXXXXYYT NTEFVIVVVD STDRERISVT DATA SEQUENCE REELYKMLAH EDLRKAGLLI FANKQDVKEC MTVAEISQFL KLTSIKDHQW DATA SEQUENCE HIQACCALTG EGLCQGLEWM MSR 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.171 176.117 0.091 0.000 1.063 3 I CA 0.000 61.347 61.300 0.079 0.000 1.566 3 I CB 0.000 38.031 38.000 0.051 0.000 1.214 4 L N 1.282 122.559 121.223 0.091 0.000 2.072 4 L HA -0.130 4.209 4.340 -0.003 0.000 0.205 4 L C 2.229 179.162 176.870 0.105 0.000 1.079 4 L CA 2.421 57.311 54.840 0.083 0.000 0.752 4 L CB -0.951 41.150 42.059 0.071 0.000 0.906 4 L HN 0.478 nan 8.230 nan 0.000 0.436 5 F N 0.928 120.887 119.950 0.015 0.000 2.126 5 F HA -0.243 4.282 4.527 -0.004 0.000 0.299 5 F C 2.259 178.114 175.800 0.092 0.000 1.096 5 F CA 2.180 60.188 58.000 0.014 0.000 1.255 5 F CB -0.365 38.588 39.000 -0.078 0.000 0.997 5 F HN 0.084 nan 8.300 nan 0.000 0.479 6 T N 0.836 115.483 114.554 0.156 0.000 2.622 6 T HA -0.211 4.138 4.350 -0.003 0.000 0.266 6 T C 1.969 176.727 174.700 0.096 0.000 1.047 6 T CA 1.860 64.050 62.100 0.151 0.000 1.159 6 T CB -0.457 68.523 68.868 0.186 0.000 0.863 6 T HN 0.282 nan 8.240 nan 0.000 0.422 7 R N 0.585 121.124 120.500 0.065 0.000 2.091 7 R HA 0.029 4.367 4.340 -0.003 0.000 0.238 7 R C 2.596 178.911 176.300 0.024 0.000 1.136 7 R CA 1.412 57.539 56.100 0.045 0.000 0.959 7 R CB -0.586 29.734 30.300 0.033 0.000 0.856 7 R HN 0.456 nan 8.270 nan 0.000 0.437 8 I N -0.087 120.480 120.570 -0.005 0.000 2.546 8 I HA -0.212 3.956 4.170 -0.003 0.000 0.255 8 I C 1.954 178.096 176.117 0.043 0.000 1.163 8 I CA 1.090 62.384 61.300 -0.009 0.000 1.457 8 I CB -0.147 37.833 38.000 -0.033 0.000 1.092 8 I HN 0.379 nan 8.210 nan 0.000 0.434 9 W N 2.294 123.457 121.300 -0.228 0.000 2.379 9 W HA -0.203 4.454 4.660 -0.004 0.000 0.307 9 W C 2.428 178.996 176.519 0.081 0.000 1.200 9 W CA 1.045 58.327 57.345 -0.105 0.000 1.297 9 W CB -0.253 29.043 29.460 -0.274 0.000 1.140 9 W HN 0.072 nan 8.180 nan 0.000 0.507 10 R N 0.110 120.631 120.500 0.034 0.000 2.105 10 R HA -0.224 4.114 4.340 -0.003 0.000 0.239 10 R C 2.265 178.526 176.300 -0.066 0.000 1.135 10 R CA 1.828 57.904 56.100 -0.040 0.000 0.967 10 R CB -0.893 29.441 30.300 0.058 0.000 0.861 10 R HN 0.201 nan 8.270 nan 0.000 0.442 11 L N 0.065 121.272 121.223 -0.027 0.000 2.072 11 L HA -0.080 4.258 4.340 -0.003 0.000 0.205 11 L C 1.910 178.777 176.870 -0.004 0.000 1.079 11 L CA 1.505 56.327 54.840 -0.030 0.000 0.752 11 L CB -0.578 41.465 42.059 -0.027 0.000 0.906 11 L HN 0.080 nan 8.230 nan 0.000 0.436 12 F N 0.843 120.697 119.950 -0.160 0.000 2.161 12 F HA -0.228 4.297 4.527 -0.003 0.000 0.300 12 F C 1.450 177.196 175.800 -0.090 0.000 1.089 12 F CA 1.684 59.571 58.000 -0.188 0.000 1.282 12 F CB -0.304 38.536 39.000 -0.267 0.000 1.010 12 F HN 0.248 nan 8.300 nan 0.000 0.485 13 N N -0.672 117.849 118.700 -0.298 0.000 2.441 13 N HA -0.048 4.690 4.740 -0.003 0.000 0.225 13 N C 0.702 176.110 175.510 -0.170 0.000 1.208 13 N CA 0.017 52.872 53.050 -0.324 0.000 0.847 13 N CB -0.334 37.890 38.487 -0.439 0.000 1.121 13 N HN 0.280 nan 8.380 nan 0.000 0.479 14 H N -0.037 118.911 119.070 -0.203 0.000 2.555 14 H HA 0.165 4.719 4.556 -0.003 0.000 0.269 14 H C -0.261 174.940 175.328 -0.213 0.000 0.988 14 H CA 0.855 56.805 56.048 -0.163 0.000 1.178 14 H CB 0.323 30.019 29.762 -0.110 0.000 1.373 14 H HN 0.291 nan 8.280 nan 0.000 0.588 15 Q N -0.295 119.314 119.800 -0.318 0.000 2.495 15 Q HA 0.289 4.627 4.340 -0.003 0.000 0.287 15 Q C -0.885 174.602 176.000 -0.854 0.000 1.078 15 Q CA -0.967 54.528 55.803 -0.514 0.000 0.793 15 Q CB 2.222 30.684 28.738 -0.461 0.000 1.459 15 Q HN 0.311 nan 8.270 nan 0.000 0.422 16 E N 1.869 121.661 120.200 -0.679 0.000 2.289 16 E HA 0.241 4.590 4.350 -0.003 0.000 0.278 16 E C -0.720 175.424 176.600 -0.759 0.000 1.032 16 E CA -0.252 55.798 56.400 -0.583 0.000 0.854 16 E CB 0.667 30.190 29.700 -0.294 0.000 1.046 16 E HN 0.377 nan 8.360 nan 0.000 0.409 17 H N 1.832 120.769 119.070 -0.222 0.000 2.538 17 H HA 0.280 4.834 4.556 -0.002 0.000 0.353 17 H C -0.648 174.624 175.328 -0.092 0.000 1.109 17 H CA -0.793 55.162 56.048 -0.156 0.000 1.192 17 H CB 1.888 31.529 29.762 -0.202 0.000 1.555 17 H HN 0.349 nan 8.280 nan 0.000 0.518 18 K N 2.567 123.016 120.400 0.080 0.000 2.234 18 K HA 0.442 4.761 4.320 -0.003 0.000 0.277 18 K C -1.201 175.450 176.600 0.086 0.000 1.038 18 K CA -0.522 55.797 56.287 0.054 0.000 0.888 18 K CB 0.614 33.146 32.500 0.054 0.000 1.091 18 K HN 0.283 nan 8.250 nan 0.000 0.467 19 V N 6.181 126.106 119.914 0.019 0.000 2.638 19 V HA 0.413 4.531 4.120 -0.003 0.000 0.306 19 V C -0.253 175.912 176.094 0.119 0.000 1.052 19 V CA -0.889 61.437 62.300 0.044 0.000 0.885 19 V CB 1.679 33.406 31.823 -0.160 0.000 0.999 19 V HN 0.723 nan 8.190 nan 0.000 0.424 20 I N 5.004 125.645 120.570 0.119 0.000 2.385 20 I HA 0.519 4.687 4.170 -0.003 0.000 0.294 20 I C -0.493 175.631 176.117 0.011 0.000 0.988 20 I CA -0.446 60.877 61.300 0.040 0.000 1.265 20 I CB 1.764 39.728 38.000 -0.060 0.000 1.388 20 I HN 0.513 nan 8.210 nan 0.000 0.480 21 I N 7.772 128.304 120.570 -0.064 0.000 2.468 21 I HA 0.421 4.589 4.170 -0.003 0.000 0.284 21 I C -0.807 175.134 176.117 -0.294 0.000 1.038 21 I CA -0.523 60.742 61.300 -0.058 0.000 1.083 21 I CB 1.176 39.235 38.000 0.099 0.000 1.223 21 I HN 0.362 nan 8.210 nan 0.000 0.443 22 V N 3.871 123.591 119.914 -0.324 0.000 3.046 22 V HA 1.129 5.247 4.120 -0.003 0.000 0.316 22 V C -0.115 175.860 176.094 -0.198 0.000 1.104 22 V CA -0.190 61.848 62.300 -0.437 0.000 1.006 22 V CB 1.354 32.821 31.823 -0.595 0.000 1.058 22 V HN 0.920 nan 8.190 nan 0.000 0.440 23 G N 0.613 109.324 108.800 -0.149 0.000 2.320 23 G HA2 0.404 4.362 3.960 -0.003 0.000 0.297 23 G HA3 0.404 4.362 3.960 -0.003 0.000 0.297 23 G C -1.513 173.377 174.900 -0.018 0.000 1.344 23 G CA -0.859 44.206 45.100 -0.057 0.000 0.851 23 G HN 0.986 nan 8.290 nan 0.000 0.567 24 L N 1.307 122.533 121.223 0.005 0.000 2.464 24 L HA 0.277 4.616 4.340 -0.003 0.000 0.264 24 L C 0.895 177.777 176.870 0.019 0.000 1.199 24 L CA -0.811 54.043 54.840 0.024 0.000 0.818 24 L CB 0.405 42.477 42.059 0.022 0.000 1.102 24 L HN 0.744 nan 8.230 nan 0.000 0.473 25 D N 1.457 121.876 120.400 0.030 0.000 2.506 25 D HA -0.169 4.469 4.640 -0.003 0.000 0.234 25 D C 0.494 176.799 176.300 0.008 0.000 1.143 25 D CA 0.090 54.104 54.000 0.025 0.000 0.871 25 D CB 0.484 41.303 40.800 0.031 0.000 1.190 25 D HN 0.749 nan 8.370 nan 0.000 0.459 26 N N 0.642 119.341 118.700 -0.001 0.000 2.878 26 N HA -0.284 4.454 4.740 -0.003 0.000 0.247 26 N C 1.055 176.553 175.510 -0.021 0.000 1.021 26 N CA 0.827 53.869 53.050 -0.014 0.000 0.873 26 N CB -1.137 37.342 38.487 -0.014 0.000 1.128 26 N HN 0.634 nan 8.380 nan 0.000 0.571 27 A N 0.197 123.007 122.820 -0.017 0.000 1.933 27 A HA 0.261 4.579 4.320 -0.003 0.000 0.218 27 A C 1.720 179.284 177.584 -0.033 0.000 1.175 27 A CA 2.693 54.718 52.037 -0.020 0.000 0.628 27 A CB -0.534 18.459 19.000 -0.013 0.000 0.814 27 A HN 1.402 nan 8.150 nan 0.000 0.444 28 G N -1.755 107.021 108.800 -0.040 0.000 2.148 28 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.120 28 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.120 28 G C 0.639 175.500 174.900 -0.066 0.000 1.034 28 G CA 0.480 45.543 45.100 -0.062 0.000 0.710 28 G HN 0.440 nan 8.290 nan 0.000 0.495 29 K N -0.193 120.180 120.400 -0.044 0.000 2.001 29 K HA -0.032 4.286 4.320 -0.003 0.000 0.208 29 K C 2.518 179.087 176.600 -0.052 0.000 1.048 29 K CA 1.832 58.094 56.287 -0.041 0.000 0.932 29 K CB -0.286 32.196 32.500 -0.030 0.000 0.715 29 K HN 0.253 nan 8.250 nan 0.000 0.437 30 T N 1.044 115.575 114.554 -0.038 0.000 2.746 30 T HA -0.116 4.233 4.350 -0.003 0.000 0.267 30 T C 1.932 176.618 174.700 -0.023 0.000 1.039 30 T CA 1.837 63.921 62.100 -0.027 0.000 1.142 30 T CB -0.417 68.442 68.868 -0.015 0.000 0.866 30 T HN 0.306 nan 8.240 nan 0.000 0.444 31 T N 2.256 116.779 114.554 -0.052 0.000 2.759 31 T HA 0.004 4.352 4.350 -0.003 0.000 0.269 31 T C 1.958 176.625 174.700 -0.054 0.000 1.042 31 T CA 0.925 62.988 62.100 -0.062 0.000 1.140 31 T CB -0.392 68.413 68.868 -0.104 0.000 0.864 31 T HN 0.360 nan 8.240 nan 0.000 0.455 32 I N 0.669 121.181 120.570 -0.098 0.000 2.252 32 I HA -0.057 4.111 4.170 -0.003 0.000 0.245 32 I C 2.074 178.182 176.117 -0.015 0.000 1.102 32 I CA 1.144 62.367 61.300 -0.128 0.000 1.385 32 I CB -0.363 37.550 38.000 -0.143 0.000 1.064 32 I HN 0.188 nan 8.210 nan 0.000 0.414 33 L N -0.563 120.624 121.223 -0.061 0.000 2.551 33 L HA -0.186 4.152 4.340 -0.003 0.000 0.228 33 L C 2.347 179.173 176.870 -0.073 0.000 1.153 33 L CA 0.837 55.583 54.840 -0.157 0.000 0.851 33 L CB -0.503 41.381 42.059 -0.292 0.000 0.959 33 L HN 0.325 nan 8.230 nan 0.000 0.451 34 Y N 0.440 120.660 120.300 -0.133 0.000 2.262 34 Y HA -0.109 4.439 4.550 -0.003 0.000 0.295 34 Y C 2.684 178.480 175.900 -0.173 0.000 1.121 34 Y CA 0.841 58.866 58.100 -0.125 0.000 1.144 34 Y CB 0.177 38.566 38.460 -0.118 0.000 1.043 34 Y HN 0.077 nan 8.280 nan 0.000 0.528 35 Q N -0.200 119.481 119.800 -0.199 0.000 2.135 35 Q HA -0.192 4.146 4.340 -0.003 0.000 0.204 35 Q C 2.085 177.734 176.000 -0.586 0.000 0.981 35 Q CA 1.595 57.130 55.803 -0.446 0.000 0.856 35 Q CB -0.916 27.483 28.738 -0.564 0.000 0.902 35 Q HN 0.524 nan 8.270 nan 0.000 0.425 36 F N 1.310 120.991 119.950 -0.448 0.000 2.293 36 F HA -0.126 4.398 4.527 -0.004 0.000 0.300 36 F C 2.495 178.017 175.800 -0.464 0.000 1.086 36 F CA 1.381 59.078 58.000 -0.506 0.000 1.375 36 F CB -0.275 38.383 39.000 -0.569 0.000 1.045 36 F HN 0.102 nan 8.300 nan 0.000 0.516 37 S N -0.836 114.739 115.700 -0.209 0.000 2.558 37 S HA 0.055 4.523 4.470 -0.003 0.000 0.217 37 S C 0.886 175.351 174.600 -0.226 0.000 0.975 37 S CA -0.263 57.834 58.200 -0.172 0.000 0.912 37 S CB -0.483 62.600 63.200 -0.193 0.000 0.776 37 S HN -0.023 nan 8.310 nan 0.000 0.526 38 M N 3.082 122.500 119.600 -0.304 0.000 2.261 38 M HA 0.104 4.583 4.480 -0.003 0.000 0.350 38 M C 0.199 176.455 176.300 -0.074 0.000 1.343 38 M CA 0.570 55.728 55.300 -0.238 0.000 1.003 38 M CB -1.041 31.435 32.600 -0.206 0.000 1.848 38 M HN 0.284 nan 8.290 nan 0.000 0.456 39 N N 1.441 120.111 118.700 -0.050 0.000 2.716 39 N HA -0.177 4.561 4.740 -0.003 0.000 0.250 39 N C -0.624 174.924 175.510 0.063 0.000 1.033 39 N CA 0.911 53.970 53.050 0.015 0.000 0.727 39 N CB -0.682 37.825 38.487 0.033 0.000 0.950 39 N HN 0.593 nan 8.380 nan 0.000 0.541 40 E N -0.721 119.512 120.200 0.056 0.000 2.433 40 E HA 0.438 4.786 4.350 -0.003 0.000 0.273 40 E C -0.454 176.183 176.600 0.061 0.000 0.950 40 E CA -0.810 55.660 56.400 0.117 0.000 0.796 40 E CB 2.294 32.126 29.700 0.221 0.000 1.330 40 E HN -0.021 nan 8.360 nan 0.000 0.455 41 V N 1.518 121.472 119.914 0.067 0.000 2.385 41 V HA 0.364 4.482 4.120 -0.003 0.000 0.269 41 V C -0.864 175.182 176.094 -0.081 0.000 1.043 41 V CA -0.229 62.056 62.300 -0.025 0.000 0.906 41 V CB 0.597 32.414 31.823 -0.010 0.000 0.995 41 V HN 0.341 nan 8.190 nan 0.000 0.467 42 V N 7.636 127.441 119.914 -0.180 0.000 2.513 42 V HA 0.633 4.751 4.120 -0.003 0.000 0.299 42 V C -0.498 175.409 176.094 -0.313 0.000 1.035 42 V CA -0.606 61.615 62.300 -0.131 0.000 0.889 42 V CB 1.714 33.525 31.823 -0.020 0.000 0.988 42 V HN 0.927 nan 8.190 nan 0.000 0.440 43 H N 2.247 121.386 119.070 0.115 0.000 2.667 43 H HA 0.618 5.172 4.556 -0.003 0.000 0.353 43 H C -0.240 175.153 175.328 0.110 0.000 1.072 43 H CA -0.403 55.704 56.048 0.099 0.000 1.214 43 H CB 2.379 32.195 29.762 0.091 0.000 1.600 43 H HN 0.788 nan 8.280 nan 0.000 0.527 44 T N -0.321 114.363 114.554 0.217 0.000 2.908 44 T HA 0.646 4.994 4.350 -0.003 0.000 0.290 44 T C -0.296 174.488 174.700 0.140 0.000 1.034 44 T CA -1.086 61.113 62.100 0.165 0.000 1.010 44 T CB 2.240 71.185 68.868 0.128 0.000 1.068 44 T HN 0.433 nan 8.240 nan 0.000 0.481 45 S N 2.536 118.312 115.700 0.127 0.000 2.605 45 S HA 0.559 5.027 4.470 -0.003 0.000 0.279 45 S C -3.059 171.599 174.600 0.097 0.000 1.166 45 S CA -0.921 57.340 58.200 0.101 0.000 0.975 45 S CB 1.204 64.458 63.200 0.090 0.000 1.111 45 S HN 0.616 nan 8.310 nan 0.000 0.465 46 P HA 0.246 nan 4.420 nan 0.000 0.271 46 P C -0.153 177.184 177.300 0.061 0.000 1.244 46 P CA -0.087 63.056 63.100 0.072 0.000 0.793 46 P CB 0.409 32.141 31.700 0.055 0.000 0.984 47 T N -2.320 112.265 114.554 0.051 0.000 2.919 47 T HA 0.731 5.080 4.350 -0.003 0.000 0.282 47 T C 0.241 174.946 174.700 0.010 0.000 1.020 47 T CA -0.955 61.164 62.100 0.033 0.000 0.994 47 T CB 0.510 69.397 68.868 0.032 0.000 1.180 47 T HN 0.322 nan 8.240 nan 0.000 0.566 48 I N -1.324 119.242 120.570 -0.006 0.000 2.385 48 I HA 0.673 4.841 4.170 -0.003 0.000 0.294 48 I C 1.193 177.285 176.117 -0.041 0.000 0.988 48 I CA -0.649 60.640 61.300 -0.019 0.000 1.265 48 I CB 0.663 38.652 38.000 -0.018 0.000 1.388 48 I HN 1.031 nan 8.210 nan 0.000 0.480 49 G N 4.090 112.866 108.800 -0.042 0.000 2.179 49 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.257 49 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.257 49 G C 0.033 174.885 174.900 -0.081 0.000 1.010 49 G CA 0.424 45.488 45.100 -0.059 0.000 0.736 49 G HN 1.328 nan 8.290 nan 0.000 0.513 50 S N -2.378 113.280 115.700 -0.071 0.000 2.567 50 S HA 0.517 4.985 4.470 -0.003 0.000 0.270 50 S C -0.043 174.522 174.600 -0.058 0.000 1.152 50 S CA -0.453 57.687 58.200 -0.100 0.000 0.835 50 S CB 1.148 64.250 63.200 -0.162 0.000 1.115 50 S HN 0.048 nan 8.310 nan 0.000 0.459 51 N N 0.169 118.831 118.700 -0.064 0.000 2.434 51 N HA 0.174 4.912 4.740 -0.003 0.000 0.196 51 N C -0.244 175.312 175.510 0.078 0.000 1.183 51 N CA 0.169 53.227 53.050 0.014 0.000 0.849 51 N CB -0.005 38.506 38.487 0.040 0.000 0.992 51 N HN 0.503 nan 8.380 nan 0.000 0.460 52 V N 0.988 120.924 119.914 0.037 0.000 2.508 52 V HA 0.076 4.194 4.120 -0.003 0.000 0.281 52 V C 0.548 176.754 176.094 0.186 0.000 1.041 52 V CA -0.211 62.192 62.300 0.173 0.000 1.016 52 V CB 1.129 33.013 31.823 0.101 0.000 0.984 52 V HN 0.162 nan 8.190 nan 0.000 0.478 53 E N 3.620 123.967 120.200 0.244 0.000 2.156 53 E HA 0.284 4.632 4.350 -0.003 0.000 0.279 53 E C -0.449 176.284 176.600 0.222 0.000 0.965 53 E CA -0.362 56.154 56.400 0.193 0.000 0.789 53 E CB 1.767 31.568 29.700 0.168 0.000 1.098 53 E HN 0.773 nan 8.360 nan 0.000 0.397 54 E N 3.841 124.156 120.200 0.192 0.000 2.146 54 E HA 0.284 4.633 4.350 -0.003 0.000 0.282 54 E C -0.924 175.804 176.600 0.214 0.000 0.989 54 E CA -0.637 55.891 56.400 0.212 0.000 0.799 54 E CB 0.542 30.349 29.700 0.178 0.000 1.088 54 E HN 0.276 nan 8.360 nan 0.000 0.397 55 I N 4.861 125.589 120.570 0.262 0.000 2.362 55 I HA 0.181 4.350 4.170 -0.003 0.000 0.289 55 I C -0.759 175.571 176.117 0.355 0.000 0.994 55 I CA -0.706 60.752 61.300 0.262 0.000 1.158 55 I CB 1.815 39.934 38.000 0.198 0.000 1.315 55 I HN 0.267 nan 8.210 nan 0.000 0.451 56 V N 7.470 127.569 119.914 0.309 0.000 2.350 56 V HA 0.428 4.546 4.120 -0.003 0.000 0.276 56 V C 0.123 176.413 176.094 0.327 0.000 1.028 56 V CA -0.412 62.081 62.300 0.322 0.000 0.860 56 V CB 0.990 32.980 31.823 0.277 0.000 0.990 56 V HN 0.464 nan 8.190 nan 0.000 0.453 57 I N 4.777 125.610 120.570 0.439 0.000 2.388 57 I HA 0.336 4.504 4.170 -0.003 0.000 0.281 57 I C 0.447 176.832 176.117 0.447 0.000 1.046 57 I CA -0.648 60.929 61.300 0.462 0.000 1.187 57 I CB 0.743 39.113 38.000 0.617 0.000 1.351 57 I HN 0.785 nan 8.210 nan 0.000 0.472 58 N N 5.796 124.664 118.700 0.280 0.000 2.629 58 N HA -0.299 4.439 4.740 -0.003 0.000 0.278 58 N C 0.335 175.886 175.510 0.068 0.000 1.102 58 N CA 1.192 54.348 53.050 0.177 0.000 0.759 58 N CB -0.420 38.192 38.487 0.209 0.000 0.911 58 N HN 0.835 nan 8.380 nan 0.000 0.553 59 N N -1.957 116.767 118.700 0.039 0.000 2.920 59 N HA -0.161 4.577 4.740 -0.003 0.000 0.199 59 N C -0.930 174.526 175.510 -0.090 0.000 0.997 59 N CA 1.802 54.809 53.050 -0.072 0.000 1.034 59 N CB -1.173 37.209 38.487 -0.175 0.000 0.977 59 N HN 0.624 nan 8.380 nan 0.000 0.579 60 T N 1.208 115.767 114.554 0.009 0.000 2.771 60 T HA 0.365 4.713 4.350 -0.003 0.000 0.281 60 T C 0.288 174.993 174.700 0.007 0.000 0.982 60 T CA -0.524 61.556 62.100 -0.032 0.000 0.978 60 T CB 2.016 70.880 68.868 -0.006 0.000 0.930 60 T HN 0.167 nan 8.240 nan 0.000 0.447 61 R N 3.752 124.216 120.500 -0.060 0.000 2.233 61 R HA 0.346 4.685 4.340 -0.003 0.000 0.334 61 R C -1.253 175.050 176.300 0.005 0.000 1.037 61 R CA -0.506 55.623 56.100 0.048 0.000 0.920 61 R CB -0.062 30.272 30.300 0.057 0.000 1.137 61 R HN 0.438 nan 8.270 nan 0.000 0.492 62 F N 4.501 124.551 119.950 0.167 0.000 2.420 62 F HA 0.266 4.790 4.527 -0.004 0.000 0.352 62 F C 0.147 176.046 175.800 0.164 0.000 1.108 62 F CA -0.669 57.420 58.000 0.149 0.000 1.162 62 F CB 1.042 40.111 39.000 0.115 0.000 1.118 62 F HN 0.155 nan 8.300 nan 0.000 0.510 63 L N 5.859 127.296 121.223 0.355 0.000 2.265 63 L HA 0.494 4.832 4.340 -0.003 0.000 0.289 63 L C -0.188 176.896 176.870 0.356 0.000 1.033 63 L CA -0.459 54.612 54.840 0.384 0.000 0.814 63 L CB 0.865 43.198 42.059 0.456 0.000 1.203 63 L HN 0.739 nan 8.230 nan 0.000 0.423 64 M N 3.905 123.727 119.600 0.369 0.000 2.591 64 M HA 0.856 5.335 4.480 -0.003 0.000 0.306 64 M C -1.502 175.058 176.300 0.433 0.000 1.190 64 M CA -0.370 55.067 55.300 0.228 0.000 0.889 64 M CB 2.917 35.587 32.600 0.116 0.000 1.728 64 M HN 0.455 nan 8.290 nan 0.000 0.458 65 W N 0.055 121.412 121.300 0.095 0.000 3.161 65 W HA 0.642 5.300 4.660 -0.003 0.000 0.314 65 W C -2.171 174.388 176.519 0.068 0.000 1.245 65 W CA -0.794 56.599 57.345 0.080 0.000 1.191 65 W CB 0.150 29.664 29.460 0.090 0.000 1.392 65 W HN 0.642 nan 8.180 nan 0.000 0.568 66 D N 2.719 123.295 120.400 0.295 0.000 2.304 66 D HA 0.424 5.062 4.640 -0.003 0.000 0.247 66 D C 0.505 176.985 176.300 0.299 0.000 1.089 66 D CA -0.066 54.046 54.000 0.187 0.000 0.910 66 D CB 1.302 42.188 40.800 0.144 0.000 1.199 66 D HN 0.584 nan 8.370 nan 0.000 0.426 67 I N -2.650 118.028 120.570 0.180 0.000 2.982 67 I HA 0.819 4.987 4.170 -0.003 0.000 0.312 67 I C 0.575 176.771 176.117 0.131 0.000 1.041 67 I CA -0.636 60.784 61.300 0.199 0.000 1.053 67 I CB 1.647 39.738 38.000 0.151 0.000 1.248 67 I HN 0.533 nan 8.210 nan 0.000 0.471 68 G N 1.045 109.917 108.800 0.120 0.000 2.710 68 G HA2 0.359 4.317 3.960 -0.003 0.000 0.668 68 G HA3 0.359 4.317 3.960 -0.003 0.000 0.668 68 G C 0.217 175.167 174.900 0.083 0.000 1.320 68 G CA -0.253 44.900 45.100 0.089 0.000 0.860 68 G HN 2.352 nan 8.290 nan 0.000 0.538 69 G N -0.638 108.201 108.800 0.064 0.000 2.611 69 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.301 69 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.301 69 G C 1.264 176.197 174.900 0.055 0.000 1.233 69 G CA 1.471 46.604 45.100 0.055 0.000 0.993 69 G HN 1.857 nan 8.290 nan 0.000 0.553 70 Q N 0.020 119.850 119.800 0.050 0.000 2.435 70 Q HA -0.011 4.327 4.340 -0.003 0.000 0.207 70 Q C 2.280 178.310 176.000 0.049 0.000 0.956 70 Q CA 1.363 57.191 55.803 0.043 0.000 0.917 70 Q CB -0.142 28.616 28.738 0.033 0.000 0.997 70 Q HN 0.644 nan 8.270 nan 0.000 0.497 71 E N -0.027 120.214 120.200 0.068 0.000 2.106 71 E HA -0.125 4.223 4.350 -0.003 0.000 0.192 71 E C 1.637 178.293 176.600 0.093 0.000 0.984 71 E CA 1.014 57.465 56.400 0.084 0.000 0.806 71 E CB 0.055 29.839 29.700 0.140 0.000 0.750 71 E HN 0.257 nan 8.360 nan 0.000 0.458 72 S N 0.437 116.192 115.700 0.092 0.000 2.419 72 S HA -0.069 4.399 4.470 -0.003 0.000 0.235 72 S C 1.605 176.251 174.600 0.077 0.000 1.019 72 S CA 0.610 58.864 58.200 0.091 0.000 0.982 72 S CB -0.079 63.169 63.200 0.079 0.000 0.789 72 S HN 0.291 nan 8.310 nan 0.000 0.490 73 L N 0.954 122.214 121.223 0.061 0.000 2.783 73 L HA 0.315 4.653 4.340 -0.003 0.000 0.236 73 L C 0.220 177.114 176.870 0.041 0.000 1.225 73 L CA 0.017 54.885 54.840 0.048 0.000 1.026 73 L CB -0.114 41.967 42.059 0.037 0.000 1.314 73 L HN 0.027 nan 8.230 nan 0.000 0.489 74 R N -1.317 119.214 120.500 0.051 0.000 2.774 74 R HA 0.700 5.038 4.340 -0.003 0.000 0.272 74 R C -0.826 175.517 176.300 0.072 0.000 1.000 74 R CA -0.370 55.753 56.100 0.038 0.000 0.906 74 R CB 2.412 32.718 30.300 0.010 0.000 1.227 74 R HN -0.095 nan 8.270 nan 0.000 0.468 81 Y N 0.373 120.494 120.300 -0.299 0.000 2.151 81 Y HA -0.204 4.345 4.550 -0.002 0.000 0.284 81 Y C 1.534 177.434 175.900 0.001 0.000 1.166 81 Y CA 1.209 59.198 58.100 -0.186 0.000 1.163 81 Y CB -0.415 37.879 38.460 -0.278 0.000 0.974 81 Y HN 0.304 nan 8.280 nan 0.000 0.511 82 T N 1.511 116.206 114.554 0.236 0.000 2.908 82 T HA -0.087 4.261 4.350 -0.003 0.000 0.301 82 T C 0.583 175.354 174.700 0.119 0.000 1.019 82 T CA 0.629 62.827 62.100 0.163 0.000 1.152 82 T CB -0.073 68.886 68.868 0.151 0.000 0.966 82 T HN 0.538 nan 8.240 nan 0.000 0.540 83 N N 1.196 119.942 118.700 0.078 0.000 2.972 83 N HA -0.146 4.593 4.740 -0.003 0.000 0.225 83 N C -0.018 175.514 175.510 0.037 0.000 0.883 83 N CA 1.212 54.289 53.050 0.046 0.000 1.010 83 N CB -1.804 36.710 38.487 0.045 0.000 1.052 83 N HN 0.609 nan 8.380 nan 0.000 0.598 84 T N 1.798 116.384 114.554 0.055 0.000 2.784 84 T HA 0.086 4.435 4.350 -0.003 0.000 0.291 84 T C 1.472 176.151 174.700 -0.036 0.000 0.942 84 T CA 0.285 62.410 62.100 0.041 0.000 1.161 84 T CB 0.834 69.740 68.868 0.063 0.000 0.885 84 T HN 0.116 nan 8.240 nan 0.000 0.534 85 E N 2.431 122.586 120.200 -0.074 0.000 2.112 85 E HA 0.049 4.397 4.350 -0.003 0.000 0.190 85 E C -0.360 175.825 176.600 -0.692 0.000 0.979 85 E CA 0.812 56.993 56.400 -0.365 0.000 0.814 85 E CB 0.273 29.795 29.700 -0.296 0.000 0.762 85 E HN 0.523 nan 8.360 nan 0.000 0.460 86 F N -0.004 119.988 119.950 0.070 0.000 2.561 86 F HA 0.297 4.822 4.527 -0.004 0.000 0.313 86 F C -0.579 175.255 175.800 0.056 0.000 1.126 86 F CA -1.032 57.024 58.000 0.093 0.000 0.918 86 F CB 1.738 40.810 39.000 0.120 0.000 1.199 86 F HN -0.364 nan 8.300 nan 0.000 0.444 87 V N 5.001 125.035 119.914 0.199 0.000 2.328 87 V HA 0.390 4.508 4.120 -0.003 0.000 0.278 87 V C -0.034 176.108 176.094 0.080 0.000 1.021 87 V CA -0.539 61.795 62.300 0.055 0.000 0.838 87 V CB 1.163 32.932 31.823 -0.091 0.000 0.999 87 V HN 0.534 nan 8.190 nan 0.000 0.447 88 I N 5.763 126.378 120.570 0.075 0.000 2.307 88 I HA 0.331 4.500 4.170 -0.003 0.000 0.289 88 I C -0.271 175.855 176.117 0.016 0.000 1.021 88 I CA -0.505 60.848 61.300 0.088 0.000 1.224 88 I CB 1.547 39.676 38.000 0.216 0.000 1.376 88 I HN 0.260 nan 8.210 nan 0.000 0.470 89 V N 7.649 127.553 119.914 -0.016 0.000 2.364 89 V HA 0.232 4.350 4.120 -0.003 0.000 0.272 89 V C 0.235 176.352 176.094 0.037 0.000 1.036 89 V CA -0.648 61.628 62.300 -0.039 0.000 0.880 89 V CB 1.420 33.188 31.823 -0.091 0.000 0.991 89 V HN 0.389 nan 8.190 nan 0.000 0.460 90 V N 6.142 126.086 119.914 0.049 0.000 2.432 90 V HA 0.418 4.536 4.120 -0.003 0.000 0.275 90 V C 0.059 176.174 176.094 0.035 0.000 1.043 90 V CA -0.466 61.887 62.300 0.089 0.000 0.925 90 V CB 1.454 33.318 31.823 0.069 0.000 0.985 90 V HN 0.580 nan 8.190 nan 0.000 0.466 91 V N 3.338 123.278 119.914 0.043 0.000 2.495 91 V HA 0.335 4.453 4.120 -0.003 0.000 0.298 91 V C -0.158 175.938 176.094 0.002 0.000 1.031 91 V CA -0.630 61.678 62.300 0.013 0.000 0.871 91 V CB 1.950 33.778 31.823 0.008 0.000 0.988 91 V HN 0.916 nan 8.190 nan 0.000 0.432 92 D N 3.068 123.460 120.400 -0.014 0.000 2.383 92 D HA 0.108 4.746 4.640 -0.003 0.000 0.245 92 D C 1.293 177.572 176.300 -0.035 0.000 1.263 92 D CA 0.212 54.197 54.000 -0.025 0.000 0.936 92 D CB 1.131 41.914 40.800 -0.028 0.000 1.053 92 D HN 0.490 nan 8.370 nan 0.000 0.507 93 S N 1.900 117.581 115.700 -0.032 0.000 2.461 93 S HA -0.203 4.265 4.470 -0.003 0.000 0.246 93 S C 1.860 176.428 174.600 -0.054 0.000 1.007 93 S CA 1.638 59.813 58.200 -0.041 0.000 0.976 93 S CB -0.259 62.923 63.200 -0.029 0.000 0.763 93 S HN 0.777 nan 8.310 nan 0.000 0.508 94 T N -1.712 112.813 114.554 -0.050 0.000 3.037 94 T HA 0.099 4.447 4.350 -0.003 0.000 0.251 94 T C 0.404 175.069 174.700 -0.058 0.000 1.079 94 T CA 0.082 62.151 62.100 -0.051 0.000 1.067 94 T CB -0.095 68.748 68.868 -0.042 0.000 0.948 94 T HN 0.056 nan 8.240 nan 0.000 0.496 95 D N 1.394 121.758 120.400 -0.060 0.000 2.522 95 D HA 0.292 4.930 4.640 -0.003 0.000 0.218 95 D C 1.247 177.492 176.300 -0.092 0.000 1.149 95 D CA -0.390 53.574 54.000 -0.060 0.000 0.981 95 D CB 0.359 41.133 40.800 -0.043 0.000 1.041 95 D HN 0.265 nan 8.370 nan 0.000 0.518 96 R N 1.189 121.624 120.500 -0.108 0.000 2.092 96 R HA -0.069 4.269 4.340 -0.003 0.000 0.231 96 R C 1.657 177.872 176.300 -0.142 0.000 1.119 96 R CA 0.876 56.878 56.100 -0.164 0.000 0.970 96 R CB 0.241 30.455 30.300 -0.143 0.000 0.864 96 R HN 0.473 nan 8.270 nan 0.000 0.440 97 E N 0.607 120.759 120.200 -0.081 0.000 2.049 97 E HA -0.220 4.128 4.350 -0.003 0.000 0.198 97 E C 1.727 178.309 176.600 -0.030 0.000 1.007 97 E CA 1.345 57.717 56.400 -0.046 0.000 0.809 97 E CB -0.055 29.629 29.700 -0.027 0.000 0.749 97 E HN 0.349 nan 8.360 nan 0.000 0.450 98 R N -0.052 120.431 120.500 -0.028 0.000 2.334 98 R HA 0.101 4.440 4.340 -0.003 0.000 0.216 98 R C 2.074 178.380 176.300 0.009 0.000 0.905 98 R CA -0.193 55.908 56.100 0.002 0.000 1.064 98 R CB -0.001 30.303 30.300 0.007 0.000 1.046 98 R HN 0.108 nan 8.270 nan 0.000 0.508 99 I N 1.948 122.493 120.570 -0.042 0.000 2.236 99 I HA -0.348 3.820 4.170 -0.003 0.000 0.249 99 I C 2.148 178.364 176.117 0.164 0.000 1.102 99 I CA 1.835 63.114 61.300 -0.034 0.000 1.365 99 I CB -0.200 37.640 38.000 -0.266 0.000 1.051 99 I HN 0.151 nan 8.210 nan 0.000 0.420 100 S N -0.907 114.930 115.700 0.229 0.000 2.419 100 S HA -0.133 4.335 4.470 -0.003 0.000 0.233 100 S C 1.972 176.683 174.600 0.186 0.000 1.016 100 S CA 1.310 59.718 58.200 0.346 0.000 0.974 100 S CB -1.273 62.112 63.200 0.309 0.000 0.786 100 S HN 0.317 nan 8.310 nan 0.000 0.492 101 V N 2.213 122.203 119.914 0.125 0.000 2.427 101 V HA -0.145 3.973 4.120 -0.003 0.000 0.248 101 V C 2.842 178.992 176.094 0.094 0.000 1.051 101 V CA 2.195 64.552 62.300 0.094 0.000 1.048 101 V CB -1.532 30.333 31.823 0.071 0.000 0.666 101 V HN 0.598 nan 8.190 nan 0.000 0.456 102 T N -0.447 114.162 114.554 0.092 0.000 2.777 102 T HA -0.200 4.148 4.350 -0.003 0.000 0.266 102 T C 2.040 176.787 174.700 0.079 0.000 1.040 102 T CA 1.530 63.671 62.100 0.069 0.000 1.141 102 T CB -0.238 68.660 68.868 0.051 0.000 0.868 102 T HN 0.363 nan 8.240 nan 0.000 0.444 103 R N 0.971 121.555 120.500 0.141 0.000 2.080 103 R HA -0.134 4.204 4.340 -0.003 0.000 0.236 103 R C 2.484 178.903 176.300 0.198 0.000 1.137 103 R CA 1.815 58.016 56.100 0.168 0.000 0.943 103 R CB -0.232 30.155 30.300 0.145 0.000 0.846 103 R HN 0.485 nan 8.270 nan 0.000 0.431 104 E N -0.119 120.167 120.200 0.142 0.000 2.077 104 E HA -0.249 4.099 4.350 -0.003 0.000 0.193 104 E C 1.783 178.465 176.600 0.137 0.000 0.989 104 E CA 1.549 58.029 56.400 0.134 0.000 0.800 104 E CB 0.049 29.805 29.700 0.094 0.000 0.746 104 E HN 0.228 nan 8.360 nan 0.000 0.452 105 E N 0.538 120.801 120.200 0.105 0.000 2.072 105 E HA -0.180 4.168 4.350 -0.003 0.000 0.191 105 E C 2.019 178.638 176.600 0.032 0.000 0.985 105 E CA 0.759 57.212 56.400 0.089 0.000 0.801 105 E CB -0.377 29.373 29.700 0.085 0.000 0.750 105 E HN 0.258 nan 8.360 nan 0.000 0.452 106 L N -0.237 120.964 121.223 -0.038 0.000 2.043 106 L HA -0.198 4.140 4.340 -0.003 0.000 0.212 106 L C 1.881 178.561 176.870 -0.316 0.000 1.075 106 L CA 1.878 56.587 54.840 -0.218 0.000 0.752 106 L CB -0.735 41.128 42.059 -0.327 0.000 0.891 106 L HN 0.237 nan 8.230 nan 0.000 0.432 107 Y N -0.250 120.029 120.300 -0.034 0.000 2.314 107 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 107 Y C 2.467 178.390 175.900 0.037 0.000 1.129 107 Y CA 1.252 59.340 58.100 -0.020 0.000 1.201 107 Y CB -0.335 38.107 38.460 -0.030 0.000 0.999 107 Y HN 0.163 nan 8.280 nan 0.000 0.541 108 K N -0.432 120.074 120.400 0.177 0.000 2.211 108 K HA -0.149 4.169 4.320 -0.003 0.000 0.203 108 K C 1.902 178.651 176.600 0.249 0.000 1.050 108 K CA 1.321 57.736 56.287 0.213 0.000 0.945 108 K CB -0.134 32.487 32.500 0.201 0.000 0.732 108 K HN 0.360 nan 8.250 nan 0.000 0.451 109 M N 0.223 119.872 119.600 0.081 0.000 2.160 109 M HA -0.084 4.394 4.480 -0.003 0.000 0.264 109 M C 1.920 178.179 176.300 -0.068 0.000 1.073 109 M CA 1.390 56.645 55.300 -0.075 0.000 1.142 109 M CB -0.119 32.324 32.600 -0.262 0.000 1.358 109 M HN 0.083 nan 8.290 nan 0.000 0.422 110 L N -0.150 121.014 121.223 -0.099 0.000 2.362 110 L HA -0.093 4.246 4.340 -0.003 0.000 0.219 110 L C 2.640 179.582 176.870 0.119 0.000 1.134 110 L CA 0.496 55.280 54.840 -0.093 0.000 0.807 110 L CB -0.822 41.098 42.059 -0.231 0.000 0.927 110 L HN 0.286 nan 8.230 nan 0.000 0.447 111 A N -1.200 121.728 122.820 0.182 0.000 2.014 111 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 111 A C 0.548 178.240 177.584 0.180 0.000 1.163 111 A CA 0.556 52.702 52.037 0.181 0.000 0.652 111 A CB -0.627 18.469 19.000 0.159 0.000 0.808 111 A HN 0.347 nan 8.150 nan 0.000 0.449 112 H N 0.051 119.216 119.070 0.157 0.000 2.848 112 H HA 0.184 4.738 4.556 -0.004 0.000 0.317 112 H C 1.130 176.567 175.328 0.181 0.000 1.046 112 H CA 0.342 56.517 56.048 0.211 0.000 1.470 112 H CB 0.729 30.723 29.762 0.386 0.000 1.483 112 H HN 0.501 nan 8.280 nan 0.000 0.548 113 E N 2.919 123.256 120.200 0.229 0.000 2.209 113 E HA -0.245 4.103 4.350 -0.003 0.000 0.196 113 E C 0.467 177.175 176.600 0.181 0.000 0.993 113 E CA 1.152 57.651 56.400 0.165 0.000 0.819 113 E CB 0.219 29.985 29.700 0.111 0.000 0.745 113 E HN 0.704 nan 8.360 nan 0.000 0.477 114 D N 0.456 121.007 120.400 0.252 0.000 2.218 114 D HA -0.162 4.476 4.640 -0.003 0.000 0.204 114 D C 1.615 178.027 176.300 0.186 0.000 0.976 114 D CA 0.810 54.950 54.000 0.235 0.000 0.853 114 D CB -0.020 40.976 40.800 0.327 0.000 0.939 114 D HN 0.354 nan 8.370 nan 0.000 0.481 115 L N 0.550 121.878 121.223 0.174 0.000 2.653 115 L HA 0.174 4.512 4.340 -0.003 0.000 0.231 115 L C 2.259 179.271 176.870 0.237 0.000 1.153 115 L CA -0.260 54.641 54.840 0.102 0.000 0.933 115 L CB 0.033 42.047 42.059 -0.075 0.000 1.175 115 L HN -0.132 nan 8.230 nan 0.000 0.473 116 R N 1.730 122.334 120.500 0.174 0.000 2.119 116 R HA -0.215 4.123 4.340 -0.003 0.000 0.246 116 R C 1.501 177.785 176.300 -0.027 0.000 1.146 116 R CA 1.951 58.093 56.100 0.070 0.000 0.962 116 R CB 0.188 30.502 30.300 0.024 0.000 0.863 116 R HN 0.313 nan 8.270 nan 0.000 0.442 117 K N -0.947 119.467 120.400 0.025 0.000 2.358 117 K HA 0.287 4.605 4.320 -0.003 0.000 0.197 117 K C 0.207 176.805 176.600 -0.002 0.000 1.025 117 K CA 0.437 56.715 56.287 -0.015 0.000 1.104 117 K CB 0.279 32.758 32.500 -0.036 0.000 0.855 117 K HN 0.096 nan 8.250 nan 0.000 0.531 118 A N 1.420 124.280 122.820 0.067 0.000 2.488 118 A HA 0.535 4.853 4.320 -0.003 0.000 0.249 118 A C 0.599 178.240 177.584 0.095 0.000 1.083 118 A CA 0.021 52.055 52.037 -0.005 0.000 0.768 118 A CB -0.135 18.854 19.000 -0.018 0.000 1.017 118 A HN 0.367 nan 8.150 nan 0.000 0.496 119 G N 0.668 109.443 108.800 -0.042 0.000 2.415 119 G HA2 0.485 4.444 3.960 -0.003 0.000 0.269 119 G HA3 0.485 4.444 3.960 -0.003 0.000 0.269 119 G C -0.603 174.591 174.900 0.489 0.000 1.209 119 G CA -0.400 44.880 45.100 0.301 0.000 0.835 119 G HN 0.823 nan 8.290 nan 0.000 0.534 120 L N 2.738 124.260 121.223 0.499 0.000 2.265 120 L HA 0.569 4.907 4.340 -0.003 0.000 0.289 120 L C -0.775 176.142 176.870 0.079 0.000 1.033 120 L CA -0.906 54.073 54.840 0.232 0.000 0.814 120 L CB 1.377 43.477 42.059 0.070 0.000 1.203 120 L HN 0.340 nan 8.230 nan 0.000 0.423 121 L N 6.807 128.066 121.223 0.060 0.000 2.294 121 L HA 0.573 4.911 4.340 -0.003 0.000 0.283 121 L C -0.973 175.780 176.870 -0.194 0.000 1.015 121 L CA -0.149 54.603 54.840 -0.147 0.000 0.831 121 L CB 0.998 43.031 42.059 -0.043 0.000 1.217 121 L HN 0.485 nan 8.230 nan 0.000 0.420 122 I N 6.001 126.430 120.570 -0.234 0.000 2.315 122 I HA 0.283 4.451 4.170 -0.003 0.000 0.291 122 I C -0.566 175.440 176.117 -0.184 0.000 1.006 122 I CA 0.106 61.309 61.300 -0.161 0.000 1.265 122 I CB 0.674 38.599 38.000 -0.124 0.000 1.387 122 I HN 0.334 nan 8.210 nan 0.000 0.475 123 F N 5.407 125.349 119.950 -0.013 0.000 2.350 123 F HA 0.517 5.043 4.527 -0.002 0.000 0.365 123 F C 0.757 176.541 175.800 -0.027 0.000 1.122 123 F CA -0.876 57.120 58.000 -0.006 0.000 1.139 123 F CB 0.907 39.921 39.000 0.023 0.000 1.220 123 F HN 0.519 nan 8.300 nan 0.000 0.499 124 A N 4.278 127.196 122.820 0.163 0.000 2.539 124 A HA 0.275 4.594 4.320 -0.003 0.000 0.306 124 A C 0.209 177.835 177.584 0.069 0.000 1.392 124 A CA -0.319 51.763 52.037 0.076 0.000 1.060 124 A CB -0.630 18.389 19.000 0.030 0.000 1.134 124 A HN 0.677 nan 8.150 nan 0.000 0.542 125 N N 1.322 120.047 118.700 0.042 0.000 2.482 125 N HA 0.323 5.061 4.740 -0.003 0.000 0.279 125 N C -0.025 175.468 175.510 -0.028 0.000 1.182 125 N CA -0.212 52.832 53.050 -0.011 0.000 0.969 125 N CB 0.395 38.858 38.487 -0.039 0.000 1.201 125 N HN 0.505 nan 8.380 nan 0.000 0.523 126 K N 0.110 120.481 120.400 -0.049 0.000 3.192 126 K HA -0.167 4.151 4.320 -0.003 0.000 0.278 126 K C -0.239 176.338 176.600 -0.038 0.000 1.164 126 K CA 0.235 56.494 56.287 -0.048 0.000 0.816 126 K CB -1.150 31.323 32.500 -0.044 0.000 1.256 126 K HN 0.652 nan 8.250 nan 0.000 0.497 127 Q N 0.683 120.464 119.800 -0.033 0.000 2.482 127 Q HA -0.076 4.262 4.340 -0.003 0.000 0.209 127 Q C 1.398 177.381 176.000 -0.029 0.000 0.961 127 Q CA 1.161 56.949 55.803 -0.025 0.000 0.945 127 Q CB 0.126 28.856 28.738 -0.014 0.000 1.012 127 Q HN 0.590 nan 8.270 nan 0.000 0.515 128 D N -0.792 119.586 120.400 -0.037 0.000 2.333 128 D HA -0.033 4.606 4.640 -0.003 0.000 0.208 128 D C 0.579 176.859 176.300 -0.034 0.000 0.984 128 D CA 0.093 54.071 54.000 -0.036 0.000 0.873 128 D CB 0.251 41.024 40.800 -0.045 0.000 0.935 128 D HN -0.103 nan 8.370 nan 0.000 0.521 129 V N 2.171 122.065 119.914 -0.034 0.000 2.583 129 V HA 0.071 4.189 4.120 -0.003 0.000 0.287 129 V C 0.695 176.772 176.094 -0.029 0.000 1.051 129 V CA -0.938 61.342 62.300 -0.032 0.000 1.010 129 V CB 0.989 32.791 31.823 -0.035 0.000 0.988 129 V HN 0.181 nan 8.190 nan 0.000 0.478 130 K N 3.208 123.592 120.400 -0.026 0.000 2.326 130 K HA 0.268 4.586 4.320 -0.003 0.000 0.275 130 K C 0.269 176.854 176.600 -0.024 0.000 1.018 130 K CA -0.102 56.171 56.287 -0.023 0.000 0.962 130 K CB 0.411 32.899 32.500 -0.021 0.000 0.953 130 K HN 0.765 nan 8.250 nan 0.000 0.475 131 E N -0.881 119.306 120.200 -0.023 0.000 3.370 131 E HA -0.292 4.056 4.350 -0.003 0.000 0.291 131 E C 0.275 176.857 176.600 -0.030 0.000 0.916 131 E CA 0.876 57.261 56.400 -0.024 0.000 0.981 131 E CB -2.571 27.115 29.700 -0.024 0.000 1.498 131 E HN 0.870 nan 8.360 nan 0.000 0.452 132 C N -0.717 118.564 119.300 -0.032 0.000 2.775 132 C HA 0.285 4.744 4.460 -0.003 0.000 0.391 132 C C 1.422 176.388 174.990 -0.039 0.000 1.295 132 C CA -0.798 58.197 59.018 -0.038 0.000 2.119 132 C CB -0.009 27.711 27.740 -0.035 0.000 2.705 132 C HN 0.291 nan 8.230 nan 0.000 0.710 133 M N 3.049 122.618 119.600 -0.050 0.000 2.245 133 M HA 0.213 4.692 4.480 -0.003 0.000 0.344 133 M C 1.227 177.507 176.300 -0.032 0.000 1.170 133 M CA 0.532 55.802 55.300 -0.051 0.000 1.135 133 M CB 0.748 33.301 32.600 -0.079 0.000 1.574 133 M HN 1.021 nan 8.290 nan 0.000 0.452 134 T N -0.505 114.036 114.554 -0.022 0.000 2.748 134 T HA 0.182 4.530 4.350 -0.003 0.000 0.304 134 T C 1.234 175.930 174.700 -0.007 0.000 1.041 134 T CA -0.509 61.584 62.100 -0.011 0.000 1.033 134 T CB 0.597 69.463 68.868 -0.004 0.000 0.995 134 T HN 0.602 nan 8.240 nan 0.000 0.536 135 V N -0.605 119.307 119.914 -0.003 0.000 2.515 135 V HA 0.092 4.210 4.120 -0.003 0.000 0.250 135 V C 2.831 178.929 176.094 0.007 0.000 1.058 135 V CA 1.444 63.742 62.300 -0.003 0.000 1.064 135 V CB -1.941 29.876 31.823 -0.010 0.000 0.675 135 V HN 1.043 nan 8.190 nan 0.000 0.461 136 A N 0.604 123.432 122.820 0.014 0.000 1.898 136 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 136 A C 2.160 179.764 177.584 0.034 0.000 1.181 136 A CA 1.672 53.726 52.037 0.027 0.000 0.620 136 A CB -0.558 18.457 19.000 0.025 0.000 0.819 136 A HN 0.649 nan 8.150 nan 0.000 0.442 137 E N -0.097 120.120 120.200 0.028 0.000 2.077 137 E HA -0.154 4.195 4.350 -0.003 0.000 0.193 137 E C 1.899 178.541 176.600 0.070 0.000 0.989 137 E CA 1.109 57.534 56.400 0.043 0.000 0.800 137 E CB -0.253 29.455 29.700 0.013 0.000 0.746 137 E HN 0.548 nan 8.360 nan 0.000 0.452 138 I N 0.889 121.481 120.570 0.038 0.000 2.127 138 I HA -0.252 3.916 4.170 -0.003 0.000 0.241 138 I C 2.569 178.721 176.117 0.058 0.000 1.075 138 I CA 1.151 62.480 61.300 0.049 0.000 1.334 138 I CB -1.336 36.668 38.000 0.006 0.000 1.040 138 I HN 0.063 nan 8.210 nan 0.000 0.405 139 S N 0.448 116.156 115.700 0.013 0.000 2.370 139 S HA -0.245 4.224 4.470 -0.003 0.000 0.226 139 S C 1.990 176.568 174.600 -0.035 0.000 1.033 139 S CA 2.011 60.186 58.200 -0.042 0.000 1.011 139 S CB -0.162 63.041 63.200 0.005 0.000 0.852 139 S HN 0.679 nan 8.310 nan 0.000 0.457 140 Q N -1.012 118.804 119.800 0.027 0.000 2.187 140 Q HA -0.024 4.314 4.340 -0.003 0.000 0.199 140 Q C 1.938 177.955 176.000 0.029 0.000 0.957 140 Q CA 1.190 57.006 55.803 0.021 0.000 0.857 140 Q CB -0.698 28.065 28.738 0.041 0.000 0.929 140 Q HN 0.576 nan 8.270 nan 0.000 0.453 141 F N 1.797 121.726 119.950 -0.035 0.000 2.126 141 F HA -0.065 4.461 4.527 -0.002 0.000 0.299 141 F C 1.623 177.410 175.800 -0.022 0.000 1.096 141 F CA 1.343 59.327 58.000 -0.028 0.000 1.255 141 F CB 0.122 39.109 39.000 -0.022 0.000 0.997 141 F HN 0.016 nan 8.300 nan 0.000 0.479 142 L N 0.285 121.546 121.223 0.064 0.000 2.554 142 L HA -0.020 4.319 4.340 -0.003 0.000 0.226 142 L C 0.512 177.379 176.870 -0.007 0.000 1.137 142 L CA 0.304 55.157 54.840 0.022 0.000 0.863 142 L CB -0.632 41.434 42.059 0.010 0.000 0.985 142 L HN 0.039 nan 8.230 nan 0.000 0.451 143 K N 0.453 120.798 120.400 -0.091 0.000 3.419 143 K HA -0.201 4.118 4.320 -0.003 0.000 0.272 143 K C 0.781 177.286 176.600 -0.158 0.000 0.973 143 K CA 0.193 56.416 56.287 -0.107 0.000 0.749 143 K CB -1.837 30.581 32.500 -0.136 0.000 1.403 143 K HN 0.378 nan 8.250 nan 0.000 0.456 144 L N 0.062 121.067 121.223 -0.363 0.000 2.217 144 L HA -0.123 4.215 4.340 -0.003 0.000 0.211 144 L C 2.676 179.103 176.870 -0.739 0.000 1.107 144 L CA 1.883 56.186 54.840 -0.895 0.000 0.783 144 L CB -0.513 40.599 42.059 -1.577 0.000 0.919 144 L HN 0.565 nan 8.230 nan 0.000 0.442 145 T N -3.803 110.658 114.554 -0.156 0.000 3.035 145 T HA -0.110 4.238 4.350 -0.003 0.000 0.268 145 T C 1.932 176.714 174.700 0.135 0.000 1.109 145 T CA 1.005 63.227 62.100 0.203 0.000 1.119 145 T CB -0.276 68.711 68.868 0.198 0.000 0.900 145 T HN 0.406 nan 8.240 nan 0.000 0.503 146 S N 0.380 116.094 115.700 0.024 0.000 2.489 146 S HA 0.171 4.639 4.470 -0.003 0.000 0.228 146 S C 0.668 175.319 174.600 0.086 0.000 0.995 146 S CA -0.505 57.720 58.200 0.042 0.000 0.934 146 S CB -0.736 62.457 63.200 -0.012 0.000 0.771 146 S HN 0.501 nan 8.310 nan 0.000 0.522 147 I N 2.359 122.969 120.570 0.067 0.000 2.308 147 I HA 0.328 4.496 4.170 -0.003 0.000 0.293 147 I C 0.569 176.845 176.117 0.264 0.000 1.078 147 I CA -0.197 61.182 61.300 0.132 0.000 1.292 147 I CB 0.563 38.557 38.000 -0.009 0.000 1.423 147 I HN -0.082 nan 8.210 nan 0.000 0.493 148 K N 4.508 125.038 120.400 0.215 0.000 2.360 148 K HA 0.157 4.475 4.320 -0.003 0.000 0.196 148 K C 0.618 177.305 176.600 0.145 0.000 1.049 148 K CA 0.416 56.817 56.287 0.190 0.000 1.049 148 K CB 0.199 32.777 32.500 0.129 0.000 0.881 148 K HN 0.729 nan 8.250 nan 0.000 0.542 149 D N -1.028 119.452 120.400 0.132 0.000 2.349 149 D HA 0.027 4.666 4.640 -0.003 0.000 0.214 149 D C -0.169 176.007 176.300 -0.205 0.000 1.063 149 D CA -0.004 53.982 54.000 -0.024 0.000 0.847 149 D CB -0.045 40.721 40.800 -0.057 0.000 0.933 149 D HN 0.100 nan 8.370 nan 0.000 0.513 150 H N -0.267 118.895 119.070 0.153 0.000 2.806 150 H HA 0.311 4.865 4.556 -0.004 0.000 0.367 150 H C -0.542 174.949 175.328 0.272 0.000 1.136 150 H CA -0.885 55.269 56.048 0.177 0.000 1.178 150 H CB 1.263 31.119 29.762 0.157 0.000 1.718 150 H HN -0.191 nan 8.280 nan 0.000 0.540 151 Q N 3.001 123.031 119.800 0.383 0.000 2.286 151 Q HA 0.062 4.400 4.340 -0.003 0.000 0.267 151 Q C -0.521 175.850 176.000 0.617 0.000 1.028 151 Q CA 0.034 56.093 55.803 0.427 0.000 0.901 151 Q CB 0.962 29.932 28.738 0.387 0.000 1.183 151 Q HN 0.642 nan 8.270 nan 0.000 0.392 152 W N 2.741 124.213 121.300 0.286 0.000 2.962 152 W HA 0.632 5.289 4.660 -0.006 0.000 0.341 152 W C -1.600 174.656 176.519 -0.439 0.000 1.155 152 W CA -0.888 56.417 57.345 -0.067 0.000 1.165 152 W CB 1.107 30.526 29.460 -0.069 0.000 1.435 152 W HN 0.691 nan 8.180 nan 0.000 0.546 153 H N 1.999 120.617 119.070 -0.752 0.000 3.029 153 H HA 0.569 5.124 4.556 -0.001 0.000 0.358 153 H C -1.898 173.213 175.328 -0.361 0.000 1.129 153 H CA -0.676 54.812 56.048 -0.933 0.000 1.230 153 H CB 2.302 30.831 29.762 -2.054 0.000 1.827 153 H HN 0.645 nan 8.280 nan 0.000 0.530 154 I N 3.716 123.912 120.570 -0.623 0.000 2.441 154 I HA 0.441 4.609 4.170 -0.003 0.000 0.295 154 I C -1.359 174.351 176.117 -0.678 0.000 0.994 154 I CA -0.658 60.374 61.300 -0.447 0.000 1.144 154 I CB 1.308 39.239 38.000 -0.116 0.000 1.314 154 I HN 0.671 nan 8.210 nan 0.000 0.445 155 Q N 6.017 125.602 119.800 -0.358 0.000 2.292 155 Q HA 0.617 4.955 4.340 -0.003 0.000 0.270 155 Q C -1.193 174.861 176.000 0.090 0.000 1.024 155 Q CA -0.512 55.223 55.803 -0.114 0.000 0.768 155 Q CB 2.037 30.791 28.738 0.026 0.000 1.250 155 Q HN 0.791 nan 8.270 nan 0.000 0.447 156 A N 2.349 125.209 122.820 0.067 0.000 2.462 156 A HA 0.595 4.913 4.320 -0.003 0.000 0.243 156 A C 0.080 177.735 177.584 0.119 0.000 1.076 156 A CA 0.335 52.420 52.037 0.081 0.000 0.773 156 A CB -0.462 18.559 19.000 0.034 0.000 1.010 156 A HN 1.154 nan 8.150 nan 0.000 0.493 157 C N -0.299 119.046 119.300 0.075 0.000 3.318 157 C HA 0.789 5.248 4.460 -0.003 0.000 0.322 157 C C -0.613 174.336 174.990 -0.068 0.000 1.398 157 C CA -0.725 58.289 59.018 -0.006 0.000 1.339 157 C CB 0.915 28.606 27.740 -0.082 0.000 1.668 157 C HN 1.471 nan 8.230 nan 0.000 0.462 158 C N 2.000 121.231 119.300 -0.116 0.000 2.478 158 C HA 0.757 5.216 4.460 -0.003 0.000 0.334 158 C C 1.385 176.273 174.990 -0.171 0.000 1.106 158 C CA 0.566 59.512 59.018 -0.119 0.000 1.363 158 C CB 0.187 27.872 27.740 -0.092 0.000 1.941 158 C HN 1.556 nan 8.230 nan 0.000 0.436 159 A N 4.153 126.860 122.820 -0.187 0.000 2.019 159 A HA -0.016 4.303 4.320 -0.003 0.000 0.219 159 A C 1.798 179.273 177.584 -0.180 0.000 1.164 159 A CA 1.388 53.293 52.037 -0.220 0.000 0.644 159 A CB -0.300 18.581 19.000 -0.200 0.000 0.805 159 A HN 0.810 nan 8.150 nan 0.000 0.449 160 L N 0.189 121.327 121.223 -0.142 0.000 2.012 160 L HA -0.154 4.185 4.340 -0.003 0.000 0.210 160 L C 2.879 179.674 176.870 -0.125 0.000 1.073 160 L CA 2.623 57.389 54.840 -0.123 0.000 0.748 160 L CB -1.131 40.866 42.059 -0.102 0.000 0.891 160 L HN 0.660 nan 8.230 nan 0.000 0.431 161 T N -5.217 109.256 114.554 -0.134 0.000 3.037 161 T HA 0.322 4.670 4.350 -0.003 0.000 0.251 161 T C 1.462 176.045 174.700 -0.195 0.000 1.079 161 T CA 0.514 62.532 62.100 -0.137 0.000 1.067 161 T CB 0.305 69.109 68.868 -0.108 0.000 0.948 161 T HN 0.408 nan 8.240 nan 0.000 0.496 162 G N 1.528 110.182 108.800 -0.243 0.000 2.143 162 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.249 162 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.249 162 G C -0.189 174.537 174.900 -0.290 0.000 0.981 162 G CA 0.195 45.081 45.100 -0.356 0.000 0.665 162 G HN 0.871 nan 8.290 nan 0.000 0.528 163 E N 0.017 120.106 120.200 -0.185 0.000 2.299 163 E HA 0.438 4.787 4.350 -0.003 0.000 0.272 163 E C 1.525 178.079 176.600 -0.077 0.000 1.043 163 E CA 0.876 57.210 56.400 -0.109 0.000 0.895 163 E CB -0.221 29.433 29.700 -0.077 0.000 1.011 163 E HN 1.393 nan 8.360 nan 0.000 0.432 164 G N 3.980 112.771 108.800 -0.016 0.000 2.232 164 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.226 164 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.226 164 G C 0.796 175.801 174.900 0.176 0.000 0.996 164 G CA 0.226 45.378 45.100 0.086 0.000 0.626 164 G HN 0.547 nan 8.290 nan 0.000 0.509 165 L N 0.242 121.468 121.223 0.005 0.000 2.156 165 L HA 0.029 4.367 4.340 -0.003 0.000 0.208 165 L C 2.995 180.019 176.870 0.255 0.000 1.095 165 L CA 1.366 56.212 54.840 0.009 0.000 0.770 165 L CB -0.587 41.182 42.059 -0.484 0.000 0.914 165 L HN 0.525 nan 8.230 nan 0.000 0.439 166 C N 0.280 119.736 119.300 0.259 0.000 2.440 166 C HA -0.134 4.324 4.460 -0.003 0.000 0.278 166 C C 2.747 177.867 174.990 0.216 0.000 1.295 166 C CA 0.772 60.008 59.018 0.363 0.000 1.738 166 C CB -0.544 27.395 27.740 0.331 0.000 1.987 166 C HN 0.532 nan 8.230 nan 0.000 0.492 167 Q N -0.035 119.886 119.800 0.201 0.000 2.297 167 Q HA 0.039 4.378 4.340 -0.003 0.000 0.204 167 Q C 2.245 178.360 176.000 0.193 0.000 0.962 167 Q CA 1.407 57.313 55.803 0.171 0.000 0.879 167 Q CB -0.271 28.571 28.738 0.173 0.000 0.947 167 Q HN 0.809 nan 8.270 nan 0.000 0.462 168 G N 0.632 109.608 108.800 0.293 0.000 2.494 168 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.216 168 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.216 168 G C 1.294 176.298 174.900 0.173 0.000 1.140 168 G CA -0.084 45.150 45.100 0.224 0.000 0.801 168 G HN 0.222 nan 8.290 nan 0.000 0.536 169 L N 0.189 121.535 121.223 0.206 0.000 2.072 169 L HA 0.036 4.375 4.340 -0.003 0.000 0.205 169 L C 2.742 179.526 176.870 -0.143 0.000 1.079 169 L CA 1.299 56.147 54.840 0.012 0.000 0.752 169 L CB -0.269 41.880 42.059 0.149 0.000 0.906 169 L HN 0.316 nan 8.230 nan 0.000 0.436 170 E N -0.730 119.450 120.200 -0.033 0.000 2.058 170 E HA -0.316 4.032 4.350 -0.003 0.000 0.194 170 E C 1.758 178.294 176.600 -0.106 0.000 0.997 170 E CA 1.893 58.258 56.400 -0.057 0.000 0.801 170 E CB -0.365 29.332 29.700 -0.005 0.000 0.746 170 E HN 0.637 nan 8.360 nan 0.000 0.450 171 W N 1.330 122.467 121.300 -0.271 0.000 2.358 171 W HA -0.171 4.490 4.660 0.001 0.000 0.303 171 W C 2.013 178.377 176.519 -0.258 0.000 1.208 171 W CA 1.554 58.687 57.345 -0.352 0.000 1.274 171 W CB -0.069 28.953 29.460 -0.728 0.000 1.138 171 W HN -0.037 nan 8.180 nan 0.000 0.515 172 M N -0.265 119.093 119.600 -0.403 0.000 2.099 172 M HA -0.246 4.233 4.480 -0.003 0.000 0.262 172 M C 2.423 178.385 176.300 -0.563 0.000 1.067 172 M CA 2.094 56.866 55.300 -0.881 0.000 1.124 172 M CB -0.752 31.164 32.600 -1.139 0.000 1.353 172 M HN 0.109 nan 8.290 nan 0.000 0.410 173 M N 0.291 119.683 119.600 -0.347 0.000 2.213 173 M HA -0.166 4.312 4.480 -0.003 0.000 0.263 173 M C 2.206 178.456 176.300 -0.083 0.000 1.062 173 M CA 1.962 57.248 55.300 -0.022 0.000 1.105 173 M CB -0.135 32.478 32.600 0.021 0.000 1.385 173 M HN 0.345 nan 8.290 nan 0.000 0.417 174 S N 0.267 115.845 115.700 -0.204 0.000 2.469 174 S HA -0.027 4.441 4.470 -0.003 0.000 0.238 174 S C 0.897 175.371 174.600 -0.210 0.000 0.998 174 S CA 0.178 58.259 58.200 -0.197 0.000 0.957 174 S CB -0.247 62.819 63.200 -0.224 0.000 0.764 174 S HN 0.378 nan 8.310 nan 0.000 0.514 175 R N 0.000 120.356 120.500 -0.241 0.000 2.786 175 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 175 R CA 0.000 56.011 56.100 -0.148 0.000 0.921 175 R CB 0.000 30.194 30.300 -0.177 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535