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 2i02_1_B DATA FIRST_RESID 5 DATA SEQUENCE TDRTQEIQKL HELIKNIDYG XFTTVDDDGS LHSYPXSKSG DINSEATLWF DATA SEQUENCE FTYAGSHKVT EIEHHEQVNV SFSSPEQQRY VSISGTSQLV KDRNKXRELW DATA SEQUENCE KPELQTWFPK GLDEPDIALL KVNINQVNYW DXXXSFKPQT ISF 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.694 174.700 -0.010 0.000 1.109 5 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 5 T CB 0.000 68.868 68.868 0.000 0.000 0.612 6 D N 0.117 120.504 120.400 -0.021 0.000 2.348 6 D HA 0.047 4.682 4.640 -0.009 0.000 0.216 6 D C 2.009 178.282 176.300 -0.045 0.000 0.970 6 D CA 1.667 55.647 54.000 -0.034 0.000 0.889 6 D CB -0.222 40.551 40.800 -0.046 0.000 0.912 6 D HN 0.751 nan 8.370 nan 0.000 0.524 7 R N 0.252 120.734 120.500 -0.030 0.000 2.094 7 R HA -0.131 4.204 4.340 -0.009 0.000 0.239 7 R C 2.425 178.747 176.300 0.038 0.000 1.137 7 R CA 2.512 58.610 56.100 -0.002 0.000 0.943 7 R CB -1.002 29.316 30.300 0.030 0.000 0.850 7 R HN 0.349 nan 8.270 nan 0.000 0.433 8 T N 0.743 115.313 114.554 0.026 0.000 2.720 8 T HA -0.190 4.155 4.350 -0.009 0.000 0.268 8 T C 1.711 176.427 174.700 0.027 0.000 1.037 8 T CA 1.815 63.932 62.100 0.028 0.000 1.144 8 T CB -0.202 68.673 68.868 0.011 0.000 0.864 8 T HN 0.456 nan 8.240 nan 0.000 0.444 9 Q N 0.499 120.304 119.800 0.008 0.000 2.119 9 Q HA -0.105 4.229 4.340 -0.009 0.000 0.201 9 Q C 2.365 178.369 176.000 0.006 0.000 0.972 9 Q CA 1.213 57.017 55.803 0.002 0.000 0.847 9 Q CB -0.148 28.583 28.738 -0.013 0.000 0.903 9 Q HN 0.629 nan 8.270 nan 0.000 0.433 10 E N 0.415 120.607 120.200 -0.014 0.000 2.072 10 E HA -0.140 4.205 4.350 -0.009 0.000 0.191 10 E C 1.995 178.703 176.600 0.179 0.000 0.985 10 E CA 0.670 57.048 56.400 -0.037 0.000 0.801 10 E CB 0.084 29.587 29.700 -0.329 0.000 0.750 10 E HN 0.259 nan 8.360 nan 0.000 0.452 11 I N 1.344 122.062 120.570 0.245 0.000 2.226 11 I HA -0.256 3.909 4.170 -0.009 0.000 0.245 11 I C 2.306 178.503 176.117 0.133 0.000 1.100 11 I CA 1.471 62.920 61.300 0.248 0.000 1.374 11 I CB -0.946 37.153 38.000 0.165 0.000 1.057 11 I HN 0.207 nan 8.210 nan 0.000 0.413 12 Q N 0.381 120.234 119.800 0.087 0.000 2.084 12 Q HA -0.255 4.079 4.340 -0.009 0.000 0.202 12 Q C 2.212 178.255 176.000 0.072 0.000 0.978 12 Q CA 1.615 57.462 55.803 0.074 0.000 0.844 12 Q CB -0.101 28.661 28.738 0.040 0.000 0.898 12 Q HN 0.204 nan 8.270 nan 0.000 0.426 13 K N 1.047 121.469 120.400 0.037 0.000 2.026 13 K HA -0.176 4.138 4.320 -0.009 0.000 0.208 13 K C 1.780 178.342 176.600 -0.064 0.000 1.048 13 K CA 0.987 57.257 56.287 -0.027 0.000 0.929 13 K CB -0.570 31.906 32.500 -0.039 0.000 0.713 13 K HN 0.130 nan 8.250 nan 0.000 0.439 14 L N 0.562 121.798 121.223 0.022 0.000 2.046 14 L HA -0.130 4.205 4.340 -0.009 0.000 0.208 14 L C 2.209 179.042 176.870 -0.062 0.000 1.077 14 L CA 2.291 57.123 54.840 -0.014 0.000 0.747 14 L CB -1.060 41.050 42.059 0.086 0.000 0.896 14 L HN 0.517 nan 8.230 nan 0.000 0.432 15 H N -0.400 118.618 119.070 -0.087 0.000 2.319 15 H HA -0.157 4.393 4.556 -0.009 0.000 0.299 15 H C 2.019 177.275 175.328 -0.119 0.000 1.092 15 H CA 2.193 58.179 56.048 -0.104 0.000 1.302 15 H CB 0.069 29.791 29.762 -0.067 0.000 1.373 15 H HN 0.361 nan 8.280 nan 0.000 0.497 16 E N 0.419 120.495 120.200 -0.205 0.000 2.110 16 E HA -0.127 4.217 4.350 -0.009 0.000 0.193 16 E C 2.659 179.105 176.600 -0.257 0.000 0.988 16 E CA 0.861 57.112 56.400 -0.248 0.000 0.804 16 E CB -0.346 29.284 29.700 -0.118 0.000 0.745 16 E HN 0.533 nan 8.360 nan 0.000 0.458 17 L N 0.473 121.544 121.223 -0.253 0.000 2.017 17 L HA -0.122 4.213 4.340 -0.009 0.000 0.208 17 L C 2.412 179.123 176.870 -0.264 0.000 1.073 17 L CA 1.313 55.997 54.840 -0.260 0.000 0.745 17 L CB -0.329 41.541 42.059 -0.314 0.000 0.894 17 L HN 0.177 nan 8.230 nan 0.000 0.432 18 I N -3.346 117.019 120.570 -0.342 0.000 4.018 18 I HA 0.023 4.188 4.170 -0.009 0.000 0.337 18 I C 2.081 177.959 176.117 -0.399 0.000 1.327 18 I CA -0.065 60.955 61.300 -0.467 0.000 1.100 18 I CB -0.121 37.383 38.000 -0.827 0.000 1.025 18 I HN 0.129 nan 8.210 nan 0.000 0.396 19 K N 0.806 120.976 120.400 -0.383 0.000 2.147 19 K HA -0.057 4.258 4.320 -0.009 0.000 0.205 19 K C 0.774 177.259 176.600 -0.192 0.000 1.049 19 K CA 1.497 57.574 56.287 -0.350 0.000 0.936 19 K CB -0.430 31.726 32.500 -0.572 0.000 0.722 19 K HN 0.285 nan 8.250 nan 0.000 0.446 20 N N 0.726 119.331 118.700 -0.160 0.000 2.268 20 N HA 0.187 4.921 4.740 -0.009 0.000 0.204 20 N C -0.546 174.951 175.510 -0.023 0.000 1.124 20 N CA 0.208 53.213 53.050 -0.076 0.000 0.838 20 N CB 0.508 38.955 38.487 -0.066 0.000 0.994 20 N HN 0.258 nan 8.380 nan 0.000 0.489 21 I N 0.583 121.137 120.570 -0.026 0.000 2.428 21 I HA 0.178 4.343 4.170 -0.009 0.000 0.279 21 I C 0.239 176.468 176.117 0.186 0.000 1.040 21 I CA -0.494 60.870 61.300 0.106 0.000 1.171 21 I CB 1.422 39.528 38.000 0.177 0.000 1.312 21 I HN -0.312 nan 8.210 nan 0.000 0.470 22 D N 3.597 124.103 120.400 0.178 0.000 2.144 22 D HA -0.092 4.543 4.640 -0.009 0.000 0.200 22 D C -0.171 176.184 176.300 0.091 0.000 0.978 22 D CA 1.869 55.943 54.000 0.123 0.000 0.833 22 D CB 0.079 40.955 40.800 0.125 0.000 0.961 22 D HN 0.326 nan 8.370 nan 0.000 0.470 23 Y N -0.323 120.111 120.300 0.223 0.000 2.335 23 Y HA 0.559 5.102 4.550 -0.011 0.000 0.338 23 Y C 0.977 176.939 175.900 0.103 0.000 0.977 23 Y CA -0.716 57.489 58.100 0.173 0.000 1.114 23 Y CB 2.102 40.618 38.460 0.095 0.000 1.182 23 Y HN -0.205 nan 8.280 nan 0.000 0.463 27 T N 4.220 118.886 114.554 0.185 0.000 2.797 27 T HA 0.689 5.034 4.350 -0.009 0.000 0.279 27 T C -0.105 174.732 174.700 0.228 0.000 0.991 27 T CA -0.432 61.788 62.100 0.202 0.000 0.979 27 T CB 1.542 70.437 68.868 0.045 0.000 0.943 27 T HN 0.689 nan 8.240 nan 0.000 0.444 28 T N -0.653 114.081 114.554 0.301 0.000 2.940 28 T HA 0.784 5.128 4.350 -0.009 0.000 0.288 28 T C -0.585 174.165 174.700 0.083 0.000 1.045 28 T CA -0.782 61.468 62.100 0.249 0.000 1.018 28 T CB 1.279 70.362 68.868 0.358 0.000 1.151 28 T HN 0.291 nan 8.240 nan 0.000 0.529 29 V N 2.751 122.654 119.914 -0.018 0.000 2.495 29 V HA 0.513 4.628 4.120 -0.009 0.000 0.298 29 V C -0.331 175.703 176.094 -0.100 0.000 1.031 29 V CA -0.764 61.417 62.300 -0.197 0.000 0.871 29 V CB 1.348 32.820 31.823 -0.585 0.000 0.988 29 V HN 1.151 nan 8.190 nan 0.000 0.432 30 D N 2.009 122.368 120.400 -0.069 0.000 2.549 30 D HA 0.230 4.865 4.640 -0.009 0.000 0.270 30 D C 0.599 176.897 176.300 -0.003 0.000 1.181 30 D CA -0.656 53.360 54.000 0.026 0.000 1.070 30 D CB 0.708 41.567 40.800 0.099 0.000 1.154 30 D HN 0.269 nan 8.370 nan 0.000 0.602 31 D N -0.910 119.499 120.400 0.015 0.000 2.182 31 D HA -0.110 4.524 4.640 -0.009 0.000 0.201 31 D C 0.659 176.954 176.300 -0.008 0.000 0.986 31 D CA 1.031 55.031 54.000 -0.001 0.000 0.847 31 D CB -0.069 40.712 40.800 -0.033 0.000 0.942 31 D HN 0.374 nan 8.370 nan 0.000 0.467 32 D N -1.081 119.311 120.400 -0.013 0.000 2.349 32 D HA 0.129 4.764 4.640 -0.009 0.000 0.215 32 D C 1.524 177.800 176.300 -0.040 0.000 1.016 32 D CA 0.735 54.723 54.000 -0.019 0.000 0.870 32 D CB 0.390 41.184 40.800 -0.011 0.000 0.917 32 D HN 0.256 nan 8.370 nan 0.000 0.524 33 G N 0.200 108.962 108.800 -0.062 0.000 2.159 33 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.256 33 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.256 33 G C 0.446 175.268 174.900 -0.131 0.000 0.977 33 G CA 0.318 45.361 45.100 -0.094 0.000 0.652 33 G HN 0.310 nan 8.290 nan 0.000 0.531 34 S N -0.311 115.293 115.700 -0.161 0.000 2.580 34 S HA 0.635 5.100 4.470 -0.009 0.000 0.274 34 S C 0.118 174.495 174.600 -0.371 0.000 1.329 34 S CA -0.131 57.911 58.200 -0.264 0.000 1.036 34 S CB 1.371 64.384 63.200 -0.312 0.000 0.919 34 S HN 0.389 nan 8.310 nan 0.000 0.515 35 L N 3.128 124.134 121.223 -0.362 0.000 2.296 35 L HA 0.449 4.783 4.340 -0.009 0.000 0.286 35 L C -0.285 176.377 176.870 -0.347 0.000 1.023 35 L CA -0.008 54.659 54.840 -0.289 0.000 0.812 35 L CB 0.974 42.944 42.059 -0.149 0.000 1.223 35 L HN 0.687 nan 8.230 nan 0.000 0.421 36 H N 0.288 119.334 119.070 -0.040 0.000 2.495 36 H HA 0.735 5.286 4.556 -0.008 0.000 0.348 36 H C -0.491 174.697 175.328 -0.233 0.000 1.113 36 H CA -0.756 55.182 56.048 -0.183 0.000 1.195 36 H CB 1.871 31.524 29.762 -0.183 0.000 1.521 36 H HN 0.628 nan 8.280 nan 0.000 0.509 37 S N 2.062 117.602 115.700 -0.266 0.000 2.566 37 S HA 0.633 5.098 4.470 -0.009 0.000 0.298 37 S C -1.440 172.916 174.600 -0.406 0.000 1.083 37 S CA -0.862 57.238 58.200 -0.167 0.000 0.978 37 S CB 1.392 64.566 63.200 -0.044 0.000 1.073 37 S HN 0.525 nan 8.310 nan 0.000 0.491 38 Y N 0.334 120.663 120.300 0.050 0.000 2.470 38 Y HA 0.574 5.119 4.550 -0.010 0.000 0.341 38 Y C -2.504 173.410 175.900 0.023 0.000 1.021 38 Y CA -1.941 56.160 58.100 0.002 0.000 1.025 38 Y CB 1.537 39.981 38.460 -0.026 0.000 1.266 38 Y HN 0.532 nan 8.280 nan 0.000 0.448 42 K N 2.339 122.797 120.400 0.097 0.000 2.219 42 K HA 0.625 4.940 4.320 -0.009 0.000 0.258 42 K C -0.403 176.124 176.600 -0.122 0.000 1.008 42 K CA -0.467 55.645 56.287 -0.292 0.000 0.928 42 K CB 0.698 32.915 32.500 -0.471 0.000 0.983 42 K HN 0.315 nan 8.250 nan 0.000 0.484 43 S N 0.474 116.106 115.700 -0.113 0.000 2.442 43 S HA 0.598 5.063 4.470 -0.009 0.000 0.297 43 S C -0.368 174.216 174.600 -0.026 0.000 1.131 43 S CA 0.086 58.283 58.200 -0.004 0.000 1.092 43 S CB 1.076 64.346 63.200 0.117 0.000 0.998 43 S HN 1.051 nan 8.310 nan 0.000 0.478 44 G N 3.474 112.262 108.800 -0.019 0.000 2.787 44 G HA2 -0.125 3.830 3.960 -0.009 0.000 0.685 44 G HA3 -0.125 3.830 3.960 -0.009 0.000 0.685 44 G C -1.318 173.575 174.900 -0.012 0.000 1.437 44 G CA -0.864 44.224 45.100 -0.021 0.000 0.872 44 G HN 0.591 nan 8.290 nan 0.000 0.566 45 D N -0.177 120.219 120.400 -0.007 0.000 2.312 45 D HA 0.518 5.153 4.640 -0.009 0.000 0.248 45 D C 1.459 177.755 176.300 -0.008 0.000 1.086 45 D CA 0.104 54.111 54.000 0.011 0.000 0.948 45 D CB 1.095 41.882 40.800 -0.022 0.000 1.162 45 D HN 0.827 nan 8.370 nan 0.000 0.446 46 I N -2.507 118.065 120.570 0.003 0.000 2.696 46 I HA 0.460 4.624 4.170 -0.009 0.000 0.284 46 I C -0.025 176.055 176.117 -0.061 0.000 1.129 46 I CA -0.382 60.906 61.300 -0.021 0.000 1.410 46 I CB 0.089 38.069 38.000 -0.033 0.000 1.399 46 I HN 0.351 nan 8.210 nan 0.000 0.579 47 N N 2.710 121.389 118.700 -0.035 0.000 2.555 47 N HA 0.406 5.141 4.740 -0.009 0.000 0.265 47 N C 0.213 175.719 175.510 -0.008 0.000 1.135 47 N CA -0.065 52.958 53.050 -0.044 0.000 0.925 47 N CB 1.563 40.014 38.487 -0.060 0.000 1.662 47 N HN 1.261 nan 8.380 nan 0.000 0.489 48 S N -0.812 114.888 115.700 -0.001 0.000 4.067 48 S HA -0.299 4.166 4.470 -0.009 0.000 0.505 48 S C 0.617 175.236 174.600 0.031 0.000 1.684 48 S CA 2.632 60.843 58.200 0.018 0.000 4.003 48 S CB -1.623 61.584 63.200 0.012 0.000 1.163 48 S HN 1.819 nan 8.310 nan 0.000 0.458 49 E N 1.406 121.622 120.200 0.028 0.000 2.360 49 E HA 0.572 4.917 4.350 -0.009 0.000 0.269 49 E C 0.343 176.924 176.600 -0.031 0.000 1.022 49 E CA 0.313 56.725 56.400 0.020 0.000 0.887 49 E CB 1.185 30.916 29.700 0.052 0.000 0.990 49 E HN 1.045 nan 8.360 nan 0.000 0.426 50 A N 3.396 126.165 122.820 -0.085 0.000 3.091 50 A HA 0.371 4.685 4.320 -0.009 0.000 0.264 50 A C 0.073 177.503 177.584 -0.258 0.000 1.673 50 A CA -0.280 51.599 52.037 -0.264 0.000 1.362 50 A CB -0.293 18.423 19.000 -0.472 0.000 1.137 50 A HN 0.474 nan 8.150 nan 0.000 0.617 51 T N 1.787 116.228 114.554 -0.189 0.000 2.881 51 T HA 0.555 4.899 4.350 -0.009 0.000 0.290 51 T C -0.407 174.121 174.700 -0.287 0.000 1.000 51 T CA -0.327 61.612 62.100 -0.268 0.000 0.978 51 T CB 1.266 69.977 68.868 -0.262 0.000 0.997 51 T HN 0.346 nan 8.240 nan 0.000 0.443 52 L N 2.194 123.204 121.223 -0.356 0.000 2.331 52 L HA 0.673 5.007 4.340 -0.009 0.000 0.275 52 L C -1.084 175.450 176.870 -0.561 0.000 1.022 52 L CA -0.852 53.790 54.840 -0.331 0.000 0.812 52 L CB 1.487 43.452 42.059 -0.155 0.000 1.257 52 L HN 0.625 nan 8.230 nan 0.000 0.435 53 W N 2.023 123.048 121.300 -0.458 0.000 2.785 53 W HA 0.607 5.261 4.660 -0.010 0.000 0.333 53 W C -1.060 175.083 176.519 -0.626 0.000 1.062 53 W CA -0.212 56.904 57.345 -0.381 0.000 1.233 53 W CB 1.674 30.962 29.460 -0.286 0.000 1.413 53 W HN 0.072 nan 8.180 nan 0.000 0.489 54 F N 2.547 122.588 119.950 0.151 0.000 2.561 54 F HA 0.462 4.983 4.527 -0.010 0.000 0.313 54 F C -0.369 175.436 175.800 0.008 0.000 1.126 54 F CA -1.146 56.907 58.000 0.087 0.000 0.918 54 F CB 0.957 40.003 39.000 0.076 0.000 1.199 54 F HN 0.021 nan 8.300 nan 0.000 0.444 55 F N 1.256 121.325 119.950 0.199 0.000 2.459 55 F HA 0.490 5.015 4.527 -0.004 0.000 0.346 55 F C 0.787 176.681 175.800 0.157 0.000 1.128 55 F CA 0.488 58.544 58.000 0.094 0.000 1.268 55 F CB 1.154 40.147 39.000 -0.013 0.000 1.161 55 F HN 0.407 nan 8.300 nan 0.000 0.583 56 T N 1.804 116.544 114.554 0.310 0.000 2.821 56 T HA 0.396 4.741 4.350 -0.009 0.000 0.306 56 T C -1.487 173.352 174.700 0.231 0.000 1.313 56 T CA -0.630 61.620 62.100 0.251 0.000 1.012 56 T CB 0.463 69.366 68.868 0.058 0.000 1.298 56 T HN 0.231 nan 8.240 nan 0.000 0.502 57 Y N 1.764 122.251 120.300 0.311 0.000 2.319 57 Y HA 0.468 5.011 4.550 -0.012 0.000 0.328 57 Y C 1.546 177.484 175.900 0.063 0.000 1.133 57 Y CA 0.210 58.443 58.100 0.222 0.000 1.265 57 Y CB 0.932 39.485 38.460 0.155 0.000 1.218 57 Y HN 0.830 nan 8.280 nan 0.000 0.508 58 A N 2.768 125.718 122.820 0.217 0.000 1.972 58 A HA -0.109 4.205 4.320 -0.009 0.000 0.219 58 A C 2.217 179.835 177.584 0.056 0.000 1.169 58 A CA 1.720 53.816 52.037 0.098 0.000 0.635 58 A CB -1.027 18.026 19.000 0.088 0.000 0.810 58 A HN 1.002 nan 8.150 nan 0.000 0.446 59 G N -0.852 107.999 108.800 0.085 0.000 2.920 59 G HA2 0.223 4.178 3.960 -0.009 0.000 0.208 59 G HA3 0.223 4.178 3.960 -0.009 0.000 0.208 59 G C 0.665 175.531 174.900 -0.055 0.000 1.159 59 G CA 0.586 45.698 45.100 0.020 0.000 0.784 59 G HN 0.412 nan 8.290 nan 0.000 0.535 60 S N 0.977 116.602 115.700 -0.125 0.000 2.552 60 S HA 0.021 4.485 4.470 -0.009 0.000 0.289 60 S C 2.063 176.315 174.600 -0.580 0.000 1.304 60 S CA -0.163 57.753 58.200 -0.474 0.000 1.063 60 S CB 0.194 63.030 63.200 -0.607 0.000 0.848 60 S HN 0.640 nan 8.310 nan 0.000 0.499 61 H N 5.320 124.362 119.070 -0.046 0.000 2.278 61 H HA -0.286 4.263 4.556 -0.010 0.000 0.287 61 H C 1.757 177.039 175.328 -0.077 0.000 1.107 61 H CA 2.286 58.312 56.048 -0.036 0.000 1.192 61 H CB -0.866 28.894 29.762 -0.004 0.000 1.346 61 H HN 0.829 nan 8.280 nan 0.000 0.478 62 K N 1.384 121.624 120.400 -0.265 0.000 2.283 62 K HA 0.031 4.346 4.320 -0.009 0.000 0.202 62 K C 2.234 178.730 176.600 -0.174 0.000 1.048 62 K CA 1.309 57.449 56.287 -0.246 0.000 0.948 62 K CB -0.184 31.866 32.500 -0.749 0.000 0.742 62 K HN 0.162 nan 8.250 nan 0.000 0.458 63 V N 1.579 121.364 119.914 -0.216 0.000 2.358 63 V HA -0.218 3.897 4.120 -0.009 0.000 0.246 63 V C 2.534 178.628 176.094 -0.000 0.000 1.047 63 V CA 2.276 64.508 62.300 -0.112 0.000 1.035 63 V CB -0.565 31.194 31.823 -0.107 0.000 0.658 63 V HN 0.585 nan 8.190 nan 0.000 0.452 64 T N -0.632 113.949 114.554 0.044 0.000 2.833 64 T HA -0.197 4.148 4.350 -0.009 0.000 0.269 64 T C 1.755 176.608 174.700 0.255 0.000 1.054 64 T CA 1.874 64.071 62.100 0.163 0.000 1.135 64 T CB -0.153 68.809 68.868 0.158 0.000 0.869 64 T HN 0.658 nan 8.240 nan 0.000 0.466 65 E N 0.271 120.580 120.200 0.182 0.000 2.051 65 E HA -0.067 4.277 4.350 -0.009 0.000 0.192 65 E C 2.179 178.910 176.600 0.218 0.000 0.991 65 E CA 1.348 57.878 56.400 0.217 0.000 0.799 65 E CB -0.201 29.636 29.700 0.229 0.000 0.748 65 E HN 0.527 nan 8.360 nan 0.000 0.449 66 I N 1.417 122.079 120.570 0.153 0.000 2.226 66 I HA -0.242 3.923 4.170 -0.009 0.000 0.245 66 I C 2.368 178.535 176.117 0.084 0.000 1.100 66 I CA 0.924 62.309 61.300 0.142 0.000 1.374 66 I CB -0.221 37.842 38.000 0.104 0.000 1.057 66 I HN 0.049 nan 8.210 nan 0.000 0.413 67 E N 0.331 120.546 120.200 0.026 0.000 2.097 67 E HA -0.262 4.083 4.350 -0.009 0.000 0.196 67 E C 1.937 178.411 176.600 -0.210 0.000 1.000 67 E CA 1.754 58.082 56.400 -0.121 0.000 0.804 67 E CB -0.344 29.230 29.700 -0.211 0.000 0.740 67 E HN 0.677 nan 8.360 nan 0.000 0.454 68 H N -2.059 117.058 119.070 0.078 0.000 2.563 68 H HA 0.113 4.663 4.556 -0.009 0.000 0.264 68 H C 0.470 175.882 175.328 0.139 0.000 0.957 68 H CA 0.520 56.621 56.048 0.089 0.000 1.173 68 H CB 0.438 30.254 29.762 0.089 0.000 1.420 68 H HN 0.030 nan 8.280 nan 0.000 0.551 69 H N 0.540 119.683 119.070 0.121 0.000 3.021 69 H HA 0.041 4.591 4.556 -0.009 0.000 0.293 69 H C 0.264 175.632 175.328 0.067 0.000 1.244 69 H CA -0.079 56.021 56.048 0.087 0.000 1.596 69 H CB 0.821 30.638 29.762 0.092 0.000 1.720 69 H HN 0.601 nan 8.280 nan 0.000 0.537 70 E N 2.088 122.244 120.200 -0.073 0.000 2.268 70 E HA -0.058 4.287 4.350 -0.009 0.000 0.195 70 E C -0.183 176.422 176.600 0.008 0.000 0.995 70 E CA 0.304 56.694 56.400 -0.016 0.000 0.836 70 E CB 0.364 30.032 29.700 -0.052 0.000 0.763 70 E HN 0.384 nan 8.360 nan 0.000 0.491 71 Q N 1.812 121.583 119.800 -0.048 0.000 2.297 71 Q HA 0.207 4.542 4.340 -0.009 0.000 0.267 71 Q C 0.130 176.231 176.000 0.168 0.000 1.006 71 Q CA 0.069 55.899 55.803 0.046 0.000 0.896 71 Q CB 1.705 30.467 28.738 0.040 0.000 1.186 71 Q HN 0.263 nan 8.270 nan 0.000 0.392 72 V N -0.176 119.766 119.914 0.046 0.000 3.158 72 V HA 0.694 4.809 4.120 -0.009 0.000 0.311 72 V C -0.734 175.295 176.094 -0.109 0.000 1.181 72 V CA -1.143 61.141 62.300 -0.027 0.000 1.054 72 V CB 2.667 34.396 31.823 -0.156 0.000 1.085 72 V HN 0.783 nan 8.190 nan 0.000 0.446 73 N N -0.010 118.583 118.700 -0.179 0.000 2.260 73 N HA 0.615 5.350 4.740 -0.009 0.000 0.293 73 N C -1.872 173.464 175.510 -0.289 0.000 1.058 73 N CA -0.193 52.760 53.050 -0.161 0.000 0.824 73 N CB 2.467 40.923 38.487 -0.052 0.000 1.551 73 N HN 0.697 nan 8.380 nan 0.000 0.475 74 V N 2.167 121.939 119.914 -0.237 0.000 2.448 74 V HA 0.440 4.555 4.120 -0.009 0.000 0.295 74 V C 0.212 176.240 176.094 -0.110 0.000 1.025 74 V CA -0.733 61.424 62.300 -0.238 0.000 0.859 74 V CB 1.147 32.852 31.823 -0.197 0.000 0.988 74 V HN 0.762 nan 8.190 nan 0.000 0.431 75 S N 4.041 119.640 115.700 -0.169 0.000 2.578 75 S HA 0.858 5.323 4.470 -0.009 0.000 0.301 75 S C -1.120 173.322 174.600 -0.263 0.000 1.091 75 S CA -0.566 57.603 58.200 -0.053 0.000 1.032 75 S CB 1.532 64.742 63.200 0.017 0.000 1.064 75 S HN 0.344 nan 8.310 nan 0.000 0.508 76 F N 0.819 120.848 119.950 0.132 0.000 2.507 76 F HA 0.534 5.056 4.527 -0.009 0.000 0.328 76 F C 0.122 175.989 175.800 0.112 0.000 1.136 76 F CA -0.458 57.610 58.000 0.113 0.000 0.930 76 F CB 2.445 41.496 39.000 0.085 0.000 1.166 76 F HN 0.600 nan 8.300 nan 0.000 0.436 77 S N 1.681 117.521 115.700 0.234 0.000 2.552 77 S HA 0.506 4.970 4.470 -0.009 0.000 0.314 77 S C -0.498 174.127 174.600 0.042 0.000 1.099 77 S CA -0.765 57.532 58.200 0.161 0.000 1.070 77 S CB 1.672 65.005 63.200 0.222 0.000 0.998 77 S HN 0.491 nan 8.310 nan 0.000 0.474 78 S N 4.011 119.601 115.700 -0.183 0.000 2.389 78 S HA 0.382 4.847 4.470 -0.009 0.000 0.201 78 S C -1.980 172.494 174.600 -0.210 0.000 1.422 78 S CA -1.665 56.455 58.200 -0.133 0.000 1.216 78 S CB 0.603 63.743 63.200 -0.100 0.000 1.130 78 S HN 0.396 nan 8.310 nan 0.000 0.465 79 P HA -0.126 nan 4.420 nan 0.000 0.218 79 P C 1.098 178.399 177.300 0.001 0.000 1.149 79 P CA 1.053 64.162 63.100 0.014 0.000 0.817 79 P CB 0.175 31.927 31.700 0.087 0.000 0.785 80 E N -0.050 120.149 120.200 -0.001 0.000 2.147 80 E HA -0.219 4.126 4.350 -0.009 0.000 0.199 80 E C 1.702 178.296 176.600 -0.011 0.000 1.005 80 E CA 1.204 57.605 56.400 0.002 0.000 0.810 80 E CB -0.217 29.488 29.700 0.007 0.000 0.736 80 E HN 0.513 nan 8.360 nan 0.000 0.460 81 Q N -0.655 119.120 119.800 -0.041 0.000 2.217 81 Q HA 0.036 4.371 4.340 -0.009 0.000 0.217 81 Q C -0.481 175.490 176.000 -0.048 0.000 0.844 81 Q CA -0.080 55.697 55.803 -0.043 0.000 0.957 81 Q CB 1.395 30.097 28.738 -0.060 0.000 1.127 81 Q HN -0.043 nan 8.270 nan 0.000 0.503 82 Q N 0.400 120.163 119.800 -0.061 0.000 2.443 82 Q HA -0.212 4.123 4.340 -0.009 0.000 0.337 82 Q C -0.564 175.373 176.000 -0.105 0.000 1.401 82 Q CA 1.280 57.070 55.803 -0.021 0.000 0.943 82 Q CB -1.836 26.954 28.738 0.087 0.000 1.177 82 Q HN 0.501 nan 8.270 nan 0.000 0.394 83 R N -0.547 119.674 120.500 -0.466 0.000 2.604 83 R HA 0.658 4.993 4.340 -0.009 0.000 0.281 83 R C -1.499 174.315 176.300 -0.810 0.000 1.020 83 R CA -0.689 55.195 56.100 -0.360 0.000 0.899 83 R CB 1.484 31.703 30.300 -0.135 0.000 1.205 83 R HN 0.288 nan 8.270 nan 0.000 0.450 84 Y N 2.018 122.487 120.300 0.282 0.000 2.421 84 Y HA 0.515 5.060 4.550 -0.009 0.000 0.339 84 Y C -0.764 175.437 175.900 0.501 0.000 0.996 84 Y CA -0.880 57.401 58.100 0.302 0.000 1.046 84 Y CB 2.551 41.099 38.460 0.146 0.000 1.226 84 Y HN 0.142 nan 8.280 nan 0.000 0.445 85 V N 1.856 122.090 119.914 0.534 0.000 2.623 85 V HA 0.536 4.651 4.120 -0.009 0.000 0.304 85 V C -0.717 175.658 176.094 0.468 0.000 1.054 85 V CA -0.799 61.804 62.300 0.505 0.000 0.882 85 V CB 2.037 34.070 31.823 0.350 0.000 1.002 85 V HN 0.743 nan 8.190 nan 0.000 0.424 86 S N 5.569 121.545 115.700 0.461 0.000 2.474 86 S HA 0.722 5.186 4.470 -0.009 0.000 0.321 86 S C -0.771 173.970 174.600 0.234 0.000 1.080 86 S CA -0.466 57.929 58.200 0.324 0.000 1.106 86 S CB 0.389 63.813 63.200 0.373 0.000 0.984 86 S HN 0.564 nan 8.310 nan 0.000 0.464 87 I N 4.119 124.793 120.570 0.174 0.000 2.354 87 I HA 0.311 4.475 4.170 -0.009 0.000 0.286 87 I C 0.189 176.331 176.117 0.041 0.000 1.007 87 I CA -0.449 60.921 61.300 0.117 0.000 1.167 87 I CB 1.754 39.834 38.000 0.133 0.000 1.320 87 I HN 0.525 nan 8.210 nan 0.000 0.458 88 S N 4.491 120.217 115.700 0.045 0.000 2.508 88 S HA 0.898 5.363 4.470 -0.009 0.000 0.284 88 S C -0.125 174.470 174.600 -0.008 0.000 1.192 88 S CA -0.195 58.012 58.200 0.013 0.000 1.070 88 S CB 1.249 64.471 63.200 0.038 0.000 1.004 88 S HN 0.882 nan 8.310 nan 0.000 0.493 89 G N 1.770 110.548 108.800 -0.037 0.000 2.489 89 G HA2 0.545 4.500 3.960 -0.009 0.000 0.305 89 G HA3 0.545 4.500 3.960 -0.009 0.000 0.305 89 G C -0.843 174.027 174.900 -0.050 0.000 1.311 89 G CA -0.140 44.932 45.100 -0.048 0.000 0.813 89 G HN 0.962 nan 8.290 nan 0.000 0.480 90 T N -2.136 112.386 114.554 -0.053 0.000 2.895 90 T HA 0.737 5.082 4.350 -0.009 0.000 0.283 90 T C -0.223 174.452 174.700 -0.043 0.000 1.014 90 T CA -0.417 61.657 62.100 -0.043 0.000 1.037 90 T CB 1.773 70.614 68.868 -0.046 0.000 1.006 90 T HN 1.101 nan 8.240 nan 0.000 0.468 91 S N 1.153 116.853 115.700 -0.000 0.000 2.526 91 S HA 0.652 5.117 4.470 -0.009 0.000 0.293 91 S C -1.516 173.098 174.600 0.024 0.000 1.092 91 S CA -0.701 57.523 58.200 0.039 0.000 0.980 91 S CB 1.295 64.610 63.200 0.192 0.000 1.048 91 S HN 0.787 nan 8.310 nan 0.000 0.483 92 Q N 2.202 121.999 119.800 -0.005 0.000 2.397 92 Q HA 0.493 4.828 4.340 -0.009 0.000 0.275 92 Q C -1.280 174.720 176.000 -0.001 0.000 1.090 92 Q CA -0.719 55.078 55.803 -0.010 0.000 0.809 92 Q CB 1.694 30.415 28.738 -0.029 0.000 1.362 92 Q HN 0.593 nan 8.270 nan 0.000 0.431 93 L N 3.260 124.483 121.223 0.001 0.000 2.319 93 L HA 0.644 4.978 4.340 -0.009 0.000 0.280 93 L C -0.829 176.055 176.870 0.023 0.000 1.099 93 L CA -0.243 54.603 54.840 0.010 0.000 0.828 93 L CB 0.415 42.472 42.059 -0.003 0.000 1.150 93 L HN 0.712 nan 8.230 nan 0.000 0.442 94 V N 3.187 123.131 119.914 0.051 0.000 3.102 94 V HA 0.597 4.712 4.120 -0.009 0.000 0.312 94 V C -0.201 175.919 176.094 0.044 0.000 1.135 94 V CA -0.928 61.409 62.300 0.062 0.000 1.022 94 V CB 2.131 34.027 31.823 0.121 0.000 1.056 94 V HN 0.777 nan 8.190 nan 0.000 0.436 95 K N 0.804 121.220 120.400 0.026 0.000 2.758 95 K HA 0.294 4.609 4.320 -0.009 0.000 0.208 95 K C -0.201 176.390 176.600 -0.014 0.000 1.091 95 K CA -0.293 55.996 56.287 0.003 0.000 1.059 95 K CB 0.330 32.834 32.500 0.006 0.000 0.801 95 K HN 0.854 nan 8.250 nan 0.000 0.470 96 D N 1.935 122.326 120.400 -0.014 0.000 2.389 96 D HA -0.010 4.625 4.640 -0.009 0.000 0.263 96 D C 0.717 176.970 176.300 -0.077 0.000 1.255 96 D CA 0.325 54.301 54.000 -0.039 0.000 0.914 96 D CB 0.733 41.509 40.800 -0.040 0.000 1.116 96 D HN 0.218 nan 8.370 nan 0.000 0.502 97 R N 3.285 123.749 120.500 -0.060 0.000 2.081 97 R HA -0.140 4.194 4.340 -0.009 0.000 0.235 97 R C 1.624 177.877 176.300 -0.079 0.000 1.131 97 R CA 0.948 57.010 56.100 -0.063 0.000 0.960 97 R CB -0.123 30.147 30.300 -0.050 0.000 0.856 97 R HN 0.485 nan 8.270 nan 0.000 0.436 98 N N 1.085 119.734 118.700 -0.086 0.000 2.120 98 N HA -0.112 4.623 4.740 -0.009 0.000 0.188 98 N C 0.933 176.353 175.510 -0.150 0.000 1.024 98 N CA 1.010 54.002 53.050 -0.097 0.000 0.852 98 N CB -0.184 38.249 38.487 -0.089 0.000 1.003 98 N HN 0.033 nan 8.380 nan 0.000 0.424 102 E N 1.141 121.334 120.200 -0.013 0.000 2.077 102 E HA 0.046 4.391 4.350 -0.009 0.000 0.193 102 E C 1.704 178.308 176.600 0.008 0.000 0.989 102 E CA 2.013 58.390 56.400 -0.039 0.000 0.800 102 E CB -0.016 29.602 29.700 -0.136 0.000 0.746 102 E HN 0.458 nan 8.360 nan 0.000 0.452 103 L N -0.207 121.045 121.223 0.048 0.000 2.477 103 L HA 0.087 4.421 4.340 -0.009 0.000 0.220 103 L C 1.014 178.070 176.870 0.309 0.000 1.106 103 L CA -0.456 54.458 54.840 0.123 0.000 0.851 103 L CB -0.012 42.058 42.059 0.018 0.000 0.994 103 L HN 0.282 nan 8.230 nan 0.000 0.462 104 W N 3.631 125.033 121.300 0.169 0.000 2.257 104 W HA 0.061 4.711 4.660 -0.017 0.000 0.337 104 W C -0.490 176.013 176.519 -0.026 0.000 1.321 104 W CA 0.592 57.930 57.345 -0.011 0.000 1.267 104 W CB 0.527 29.950 29.460 -0.060 0.000 1.187 104 W HN -0.017 nan 8.180 nan 0.000 0.565 105 K N 6.246 126.048 120.400 -0.998 0.000 2.464 105 K HA 0.210 4.524 4.320 -0.009 0.000 0.253 105 K C -1.782 174.210 176.600 -1.014 0.000 0.933 105 K CA -1.698 54.172 56.287 -0.694 0.000 0.801 105 K CB 2.451 34.729 32.500 -0.369 0.000 1.271 105 K HN 0.050 nan 8.250 nan 0.000 0.430 106 P HA -0.279 nan 4.420 nan 0.000 0.217 106 P C 0.740 177.929 177.300 -0.185 0.000 1.148 106 P CA 1.387 64.398 63.100 -0.148 0.000 0.828 106 P CB 0.146 31.849 31.700 0.005 0.000 0.783 107 E N 0.216 120.294 120.200 -0.204 0.000 2.171 107 E HA -0.185 4.160 4.350 -0.009 0.000 0.197 107 E C 1.755 178.345 176.600 -0.017 0.000 0.997 107 E CA 1.013 57.367 56.400 -0.076 0.000 0.810 107 E CB -1.411 28.290 29.700 0.002 0.000 0.738 107 E HN 0.235 nan 8.360 nan 0.000 0.467 108 L N 0.704 121.781 121.223 -0.244 0.000 2.450 108 L HA -0.156 4.178 4.340 -0.009 0.000 0.224 108 L C 2.729 179.757 176.870 0.264 0.000 1.149 108 L CA 0.917 55.743 54.840 -0.023 0.000 0.816 108 L CB -0.447 41.134 42.059 -0.797 0.000 0.932 108 L HN 0.257 nan 8.230 nan 0.000 0.449 109 Q N -0.088 119.809 119.800 0.162 0.000 2.197 109 Q HA -0.255 4.079 4.340 -0.009 0.000 0.207 109 Q C 2.267 178.320 176.000 0.088 0.000 0.984 109 Q CA 2.404 58.371 55.803 0.274 0.000 0.869 109 Q CB -0.053 28.800 28.738 0.191 0.000 0.906 109 Q HN 0.688 nan 8.270 nan 0.000 0.426 110 T N -2.579 111.887 114.554 -0.147 0.000 2.746 110 T HA -0.173 4.171 4.350 -0.009 0.000 0.267 110 T C 1.369 175.777 174.700 -0.487 0.000 1.039 110 T CA 1.184 62.997 62.100 -0.478 0.000 1.142 110 T CB -0.437 67.846 68.868 -0.975 0.000 0.866 110 T HN 0.439 nan 8.240 nan 0.000 0.444 111 W N 0.384 121.659 121.300 -0.042 0.000 2.704 111 W HA 0.365 5.031 4.660 0.009 0.000 0.266 111 W C -0.077 176.211 176.519 -0.385 0.000 1.266 111 W CA -0.610 56.593 57.345 -0.237 0.000 1.377 111 W CB -0.037 29.178 29.460 -0.407 0.000 1.082 111 W HN 0.183 nan 8.180 nan 0.000 0.608 112 F N 0.838 121.013 119.950 0.376 0.000 2.449 112 F HA 0.311 4.834 4.527 -0.007 0.000 0.344 112 F C -1.810 174.143 175.800 0.254 0.000 1.180 112 F CA -2.375 55.813 58.000 0.314 0.000 1.209 112 F CB 0.365 39.526 39.000 0.267 0.000 1.440 112 F HN -0.330 nan 8.300 nan 0.000 0.526 113 P HA -0.183 nan 4.420 nan 0.000 0.216 113 P C 0.855 178.254 177.300 0.166 0.000 1.150 113 P CA 1.631 64.841 63.100 0.184 0.000 0.843 113 P CB 0.192 31.961 31.700 0.115 0.000 0.787 114 K N -0.851 119.647 120.400 0.163 0.000 2.476 114 K HA 0.241 4.556 4.320 -0.009 0.000 0.196 114 K C 1.307 177.900 176.600 -0.012 0.000 1.025 114 K CA 0.301 56.632 56.287 0.074 0.000 1.138 114 K CB -0.372 32.168 32.500 0.067 0.000 0.860 114 K HN 0.107 nan 8.250 nan 0.000 0.515 115 G N 2.004 110.820 108.800 0.026 0.000 2.596 115 G HA2 -0.363 3.591 3.960 -0.009 0.000 0.295 115 G HA3 -0.363 3.591 3.960 -0.009 0.000 0.295 115 G C 0.618 175.171 174.900 -0.578 0.000 1.240 115 G CA 0.116 44.975 45.100 -0.402 0.000 0.985 115 G HN 0.246 nan 8.290 nan 0.000 0.555 116 L N 1.225 121.940 121.223 -0.846 0.000 2.622 116 L HA 0.097 4.432 4.340 -0.009 0.000 0.233 116 L C 1.589 178.297 176.870 -0.270 0.000 1.156 116 L CA 0.895 55.408 54.840 -0.545 0.000 0.866 116 L CB -0.213 41.525 42.059 -0.534 0.000 0.980 116 L HN 0.377 nan 8.230 nan 0.000 0.448 117 D N -0.606 119.669 120.400 -0.209 0.000 2.339 117 D HA 0.002 4.636 4.640 -0.009 0.000 0.217 117 D C 0.540 176.827 176.300 -0.022 0.000 1.050 117 D CA 0.241 54.183 54.000 -0.096 0.000 0.856 117 D CB 0.221 40.972 40.800 -0.080 0.000 0.922 117 D HN 0.155 nan 8.370 nan 0.000 0.518 118 E N 1.366 121.571 120.200 0.008 0.000 2.415 118 E HA -0.007 4.338 4.350 -0.009 0.000 0.260 118 E C -1.444 175.220 176.600 0.106 0.000 1.016 118 E CA -1.323 55.154 56.400 0.128 0.000 0.924 118 E CB 1.188 31.046 29.700 0.263 0.000 0.961 118 E HN 0.072 nan 8.360 nan 0.000 0.459 119 P HA -0.125 nan 4.420 nan 0.000 0.218 119 P C 0.615 177.986 177.300 0.118 0.000 1.148 119 P CA 1.129 64.283 63.100 0.090 0.000 0.822 119 P CB 0.368 32.116 31.700 0.081 0.000 0.784 120 D N -1.792 118.734 120.400 0.210 0.000 2.402 120 D HA 0.096 4.731 4.640 -0.009 0.000 0.216 120 D C 0.354 176.805 176.300 0.251 0.000 1.128 120 D CA -0.392 53.760 54.000 0.253 0.000 0.833 120 D CB -0.402 40.599 40.800 0.335 0.000 0.971 120 D HN 0.043 nan 8.370 nan 0.000 0.503 121 I N 0.673 121.320 120.570 0.128 0.000 2.634 121 I HA 0.368 4.533 4.170 -0.009 0.000 0.284 121 I C -0.131 175.981 176.117 -0.008 0.000 1.124 121 I CA -0.051 61.219 61.300 -0.050 0.000 1.417 121 I CB 0.573 38.433 38.000 -0.232 0.000 1.396 121 I HN 0.048 nan 8.210 nan 0.000 0.571 122 A N 7.146 129.963 122.820 -0.005 0.000 2.515 122 A HA 0.760 5.075 4.320 -0.009 0.000 0.299 122 A C -1.782 175.785 177.584 -0.027 0.000 1.179 122 A CA -0.700 51.340 52.037 0.005 0.000 0.656 122 A CB 1.149 20.167 19.000 0.030 0.000 1.306 122 A HN 0.609 nan 8.150 nan 0.000 0.459 123 L N 0.140 121.344 121.223 -0.032 0.000 2.362 123 L HA 0.581 4.916 4.340 -0.009 0.000 0.271 123 L C -1.129 175.786 176.870 0.076 0.000 1.002 123 L CA -0.513 54.315 54.840 -0.021 0.000 0.818 123 L CB 1.877 43.951 42.059 0.025 0.000 1.298 123 L HN 0.593 nan 8.230 nan 0.000 0.420 124 L N 3.575 124.867 121.223 0.116 0.000 2.282 124 L HA 0.448 4.783 4.340 -0.009 0.000 0.288 124 L C -0.142 176.800 176.870 0.120 0.000 1.033 124 L CA -0.517 54.392 54.840 0.115 0.000 0.807 124 L CB 1.395 43.500 42.059 0.076 0.000 1.209 124 L HN 0.570 nan 8.230 nan 0.000 0.423 125 K N 2.742 123.082 120.400 -0.100 0.000 2.123 125 K HA 0.723 5.038 4.320 -0.009 0.000 0.259 125 K C -1.260 175.198 176.600 -0.237 0.000 0.960 125 K CA -0.780 55.193 56.287 -0.523 0.000 0.872 125 K CB 2.256 34.112 32.500 -1.073 0.000 1.079 125 K HN 0.266 nan 8.250 nan 0.000 0.440 126 V N 2.869 122.624 119.914 -0.266 0.000 2.407 126 V HA 0.190 4.305 4.120 -0.009 0.000 0.291 126 V C -0.867 175.093 176.094 -0.225 0.000 1.018 126 V CA -1.065 61.158 62.300 -0.129 0.000 0.842 126 V CB 1.326 33.159 31.823 0.016 0.000 0.996 126 V HN 0.825 nan 8.190 nan 0.000 0.426 127 N N 5.630 124.219 118.700 -0.185 0.000 2.406 127 N HA 0.409 5.144 4.740 -0.009 0.000 0.251 127 N C -0.388 175.038 175.510 -0.139 0.000 1.069 127 N CA -0.210 52.739 53.050 -0.169 0.000 0.947 127 N CB 1.921 40.334 38.487 -0.123 0.000 1.111 127 N HN 0.563 nan 8.380 nan 0.000 0.497 128 I N 2.475 122.929 120.570 -0.194 0.000 2.471 128 I HA -0.007 4.157 4.170 -0.009 0.000 0.286 128 I C 1.245 177.306 176.117 -0.093 0.000 1.079 128 I CA -0.165 61.012 61.300 -0.205 0.000 1.398 128 I CB 0.476 38.207 38.000 -0.448 0.000 1.403 128 I HN 0.377 nan 8.210 nan 0.000 0.530 129 N N 4.056 122.760 118.700 0.006 0.000 2.508 129 N HA 0.041 4.775 4.740 -0.009 0.000 0.186 129 N C 0.094 175.721 175.510 0.194 0.000 1.034 129 N CA 0.492 53.597 53.050 0.092 0.000 0.885 129 N CB 0.346 38.862 38.487 0.048 0.000 1.135 129 N HN 0.617 nan 8.380 nan 0.000 0.435 130 Q N 0.556 120.455 119.800 0.165 0.000 2.345 130 Q HA 0.497 4.831 4.340 -0.009 0.000 0.275 130 Q C -1.944 174.172 176.000 0.193 0.000 1.063 130 Q CA -0.436 55.480 55.803 0.189 0.000 0.819 130 Q CB 2.489 31.286 28.738 0.099 0.000 1.356 130 Q HN -0.191 nan 8.270 nan 0.000 0.418 131 V N 3.711 123.771 119.914 0.244 0.000 2.540 131 V HA 0.522 4.636 4.120 -0.009 0.000 0.302 131 V C -0.682 175.504 176.094 0.154 0.000 1.035 131 V CA -0.861 61.577 62.300 0.231 0.000 0.873 131 V CB 1.892 33.909 31.823 0.323 0.000 0.992 131 V HN 0.731 nan 8.190 nan 0.000 0.428 132 N N 3.664 122.426 118.700 0.102 0.000 2.321 132 N HA 0.615 5.349 4.740 -0.009 0.000 0.299 132 N C -1.282 174.162 175.510 -0.111 0.000 1.048 132 N CA -0.310 52.653 53.050 -0.145 0.000 0.836 132 N CB 2.552 40.889 38.487 -0.249 0.000 1.269 132 N HN 0.782 nan 8.380 nan 0.000 0.486 133 Y N -1.275 118.739 120.300 -0.476 0.000 2.581 133 Y HA 0.706 5.251 4.550 -0.009 0.000 0.345 133 Y C -1.575 174.089 175.900 -0.394 0.000 1.036 133 Y CA -1.250 56.725 58.100 -0.207 0.000 1.042 133 Y CB 1.580 40.048 38.460 0.013 0.000 1.289 133 Y HN 0.323 nan 8.280 nan 0.000 0.471 134 W N 2.942 124.397 121.300 0.257 0.000 2.619 134 W HA 0.341 4.996 4.660 -0.009 0.000 0.327 134 W C -1.208 175.485 176.519 0.289 0.000 1.027 134 W CA -0.460 57.004 57.345 0.198 0.000 1.233 134 W CB 2.368 31.956 29.460 0.213 0.000 1.370 134 W HN 0.631 nan 8.180 nan 0.000 0.453 140 F N 2.130 122.226 119.950 0.243 0.000 2.583 140 F HA -0.268 4.254 4.527 -0.009 0.000 0.245 140 F C 1.275 177.285 175.800 0.349 0.000 1.289 140 F CA 3.554 61.694 58.000 0.233 0.000 1.753 140 F CB -1.494 37.574 39.000 0.113 0.000 0.645 140 F HN 1.232 nan 8.300 nan 0.000 0.427 141 K N 2.715 123.216 120.400 0.168 0.000 2.350 141 K HA 0.407 4.722 4.320 -0.009 0.000 0.279 141 K C -2.366 174.059 176.600 -0.292 0.000 1.027 141 K CA -0.843 55.408 56.287 -0.060 0.000 0.969 141 K CB -1.091 31.425 32.500 0.028 0.000 0.954 141 K HN 0.429 nan 8.250 nan 0.000 0.474 142 P HA 0.156 nan 4.420 nan 0.000 0.276 142 P C -0.851 175.997 177.300 -0.754 0.000 1.261 142 P CA -0.456 61.915 63.100 -1.215 0.000 0.800 142 P CB 0.629 31.381 31.700 -1.579 0.000 1.066 143 Q N -0.009 119.224 119.800 -0.946 0.000 2.259 143 Q HA 0.370 4.705 4.340 -0.009 0.000 0.246 143 Q C -0.252 175.340 176.000 -0.680 0.000 0.920 143 Q CA 0.176 55.486 55.803 -0.823 0.000 0.895 143 Q CB 0.942 28.916 28.738 -1.273 0.000 1.220 143 Q HN 0.393 nan 8.270 nan 0.000 0.439 144 T N 2.266 116.615 114.554 -0.341 0.000 2.841 144 T HA 0.639 4.984 4.350 -0.009 0.000 0.283 144 T C -0.011 174.659 174.700 -0.049 0.000 1.000 144 T CA -0.484 61.518 62.100 -0.163 0.000 0.977 144 T CB 0.795 69.580 68.868 -0.138 0.000 0.979 144 T HN 0.337 nan 8.240 nan 0.000 0.446 145 I N 2.060 122.647 120.570 0.029 0.000 2.406 145 I HA 0.408 4.572 4.170 -0.009 0.000 0.290 145 I C 0.029 176.085 176.117 -0.101 0.000 0.999 145 I CA -0.607 60.652 61.300 -0.069 0.000 1.124 145 I CB 1.913 39.888 38.000 -0.042 0.000 1.289 145 I HN 0.486 nan 8.210 nan 0.000 0.441 146 S N 5.265 120.837 115.700 -0.213 0.000 2.475 146 S HA 0.698 5.163 4.470 -0.009 0.000 0.298 146 S C -0.652 173.775 174.600 -0.288 0.000 1.119 146 S CA -0.443 57.689 58.200 -0.115 0.000 1.085 146 S CB 1.000 64.166 63.200 -0.057 0.000 1.028 146 S HN 0.272 nan 8.310 nan 0.000 0.489 147 F N 0.000 119.950 119.950 -0.000 0.000 2.286 147 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 147 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 147 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574