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 1yzu_1_A DATA FIRST_RESID 17 DATA SEQUENCE AYSFKVVLLG EGCVGKTSLV LRYCENKFND KHITTLQASF LTKKLNIGGK DATA SEQUENCE RVNLAIWDTA GQERFHALGP IYYRDSNGAI LVYDITDEDS FQKVKNWVKE DATA SEQUENCE LRKMLGNEIC LCIVGNKIDL EKERHVSIQE AESYAESVGA KHYHTSAKQN DATA SEQUENCE KGIEELFLDL CKRMI 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.470 177.584 -0.189 0.000 1.274 17 A CA 0.000 51.973 52.037 -0.106 0.000 0.836 17 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 18 Y N 0.738 120.936 120.300 -0.171 0.000 2.336 18 Y HA 0.537 5.086 4.550 -0.001 0.000 0.331 18 Y C 1.216 176.855 175.900 -0.435 0.000 1.211 18 Y CA 0.794 58.665 58.100 -0.382 0.000 1.346 18 Y CB 1.524 39.648 38.460 -0.560 0.000 1.271 18 Y HN 0.588 nan 8.280 nan 0.000 0.538 19 S N 3.731 119.208 115.700 -0.371 0.000 2.605 19 S HA 0.647 5.117 4.470 -0.000 0.000 0.308 19 S C -1.314 173.124 174.600 -0.270 0.000 1.113 19 S CA -0.625 57.446 58.200 -0.217 0.000 1.049 19 S CB 0.096 63.254 63.200 -0.071 0.000 1.001 19 S HN 0.507 nan 8.310 nan 0.000 0.480 20 F N 2.356 122.407 119.950 0.168 0.000 2.576 20 F HA 0.538 5.065 4.527 -0.001 0.000 0.313 20 F C 0.053 175.970 175.800 0.195 0.000 1.078 20 F CA -1.141 56.958 58.000 0.164 0.000 0.921 20 F CB 1.933 41.022 39.000 0.148 0.000 1.232 20 F HN 0.299 nan 8.300 nan 0.000 0.459 21 K N 2.248 122.901 120.400 0.423 0.000 2.292 21 K HA 0.786 5.105 4.320 -0.000 0.000 0.257 21 K C -1.971 174.828 176.600 0.332 0.000 0.940 21 K CA -0.511 56.005 56.287 0.381 0.000 0.811 21 K CB 1.931 34.592 32.500 0.269 0.000 1.120 21 K HN 0.506 nan 8.250 nan 0.000 0.428 22 V N 4.184 124.345 119.914 0.411 0.000 2.760 22 V HA 0.440 4.560 4.120 -0.000 0.000 0.309 22 V C -1.200 175.124 176.094 0.385 0.000 1.077 22 V CA -0.939 61.550 62.300 0.315 0.000 0.910 22 V CB 1.871 33.872 31.823 0.296 0.000 1.008 22 V HN 0.628 nan 8.190 nan 0.000 0.424 23 V N 6.225 126.283 119.914 0.240 0.000 2.680 23 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 23 V C -0.886 175.224 176.094 0.026 0.000 1.052 23 V CA -0.526 61.896 62.300 0.203 0.000 0.908 23 V CB 2.019 33.900 31.823 0.098 0.000 1.001 23 V HN 0.748 nan 8.190 nan 0.000 0.431 24 L N 6.947 128.165 121.223 -0.008 0.000 2.295 24 L HA 0.646 4.986 4.340 -0.000 0.000 0.285 24 L C -0.640 176.039 176.870 -0.318 0.000 1.035 24 L CA -0.250 54.521 54.840 -0.115 0.000 0.806 24 L CB 1.477 43.524 42.059 -0.020 0.000 1.214 24 L HN 0.499 nan 8.230 nan 0.000 0.426 25 L N 2.154 123.100 121.223 -0.461 0.000 2.341 25 L HA 0.999 5.339 4.340 -0.000 0.000 0.254 25 L C 0.066 176.343 176.870 -0.989 0.000 1.040 25 L CA -0.783 53.532 54.840 -0.875 0.000 0.837 25 L CB 2.271 43.771 42.059 -0.932 0.000 1.425 25 L HN 0.726 nan 8.230 nan 0.000 0.414 26 G N 0.040 107.826 108.800 -1.690 0.000 2.347 26 G HA2 0.064 4.024 3.960 -0.000 0.000 0.477 26 G HA3 0.064 4.024 3.960 -0.000 0.000 0.477 26 G C -1.569 173.097 174.900 -0.390 0.000 1.349 26 G CA -0.915 43.572 45.100 -1.022 0.000 1.000 26 G HN 0.373 nan 8.290 nan 0.000 0.605 27 E N -0.186 120.013 120.200 -0.002 0.000 2.376 27 E HA 0.447 4.797 4.350 -0.000 0.000 0.254 27 E C 1.762 178.398 176.600 0.059 0.000 1.213 27 E CA 0.209 56.701 56.400 0.153 0.000 0.945 27 E CB 0.437 30.241 29.700 0.172 0.000 1.057 27 E HN 0.896 nan 8.360 nan 0.000 0.479 28 G N 0.922 109.768 108.800 0.077 0.000 2.877 28 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.211 28 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.211 28 G C 1.587 176.447 174.900 -0.068 0.000 1.367 28 G CA 1.947 47.066 45.100 0.030 0.000 0.807 28 G HN 0.764 nan 8.290 nan 0.000 0.666 29 C N 0.870 120.098 119.300 -0.121 0.000 2.373 29 C HA -0.101 4.359 4.460 -0.000 0.000 0.306 29 C C 2.935 177.878 174.990 -0.080 0.000 1.294 29 C CA 1.489 60.417 59.018 -0.149 0.000 1.848 29 C CB -2.029 25.658 27.740 -0.089 0.000 1.969 29 C HN 0.628 nan 8.230 nan 0.000 0.542 30 V N -0.614 119.275 119.914 -0.042 0.000 2.453 30 V HA 0.420 4.540 4.120 -0.000 0.000 0.247 30 V C 1.847 177.922 176.094 -0.032 0.000 1.048 30 V CA 1.891 64.173 62.300 -0.030 0.000 1.049 30 V CB -1.374 30.431 31.823 -0.030 0.000 0.672 30 V HN 1.683 nan 8.190 nan 0.000 0.457 31 G N 0.029 108.819 108.800 -0.018 0.000 2.151 31 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.156 31 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.156 31 G C 0.435 175.341 174.900 0.010 0.000 1.017 31 G CA 0.296 45.405 45.100 0.015 0.000 0.686 31 G HN 0.504 nan 8.290 nan 0.000 0.503 32 K N -0.346 120.046 120.400 -0.013 0.000 1.991 32 K HA -0.097 4.223 4.320 -0.000 0.000 0.212 32 K C 2.576 179.194 176.600 0.030 0.000 1.049 32 K CA 2.018 58.294 56.287 -0.018 0.000 0.932 32 K CB -0.371 32.100 32.500 -0.049 0.000 0.717 32 K HN 0.291 nan 8.250 nan 0.000 0.441 33 T N 1.067 115.642 114.554 0.035 0.000 2.684 33 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 33 T C 2.142 176.870 174.700 0.046 0.000 1.036 33 T CA 1.720 63.842 62.100 0.036 0.000 1.148 33 T CB -0.247 68.634 68.868 0.022 0.000 0.863 33 T HN 0.174 nan 8.240 nan 0.000 0.436 34 S N 1.294 117.026 115.700 0.053 0.000 2.383 34 S HA -0.005 4.465 4.470 -0.000 0.000 0.229 34 S C 2.020 176.714 174.600 0.156 0.000 1.030 34 S CA 0.829 59.092 58.200 0.105 0.000 1.002 34 S CB -0.506 62.790 63.200 0.160 0.000 0.829 34 S HN 0.346 nan 8.310 nan 0.000 0.467 35 L N 0.564 121.861 121.223 0.123 0.000 1.989 35 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 35 L C 2.519 179.514 176.870 0.209 0.000 1.071 35 L CA 1.282 56.210 54.840 0.147 0.000 0.749 35 L CB -0.576 41.540 42.059 0.095 0.000 0.890 35 L HN 0.254 nan 8.230 nan 0.000 0.431 36 V N -0.457 119.561 119.914 0.174 0.000 2.591 36 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 36 V C 2.273 178.416 176.094 0.082 0.000 1.053 36 V CA 1.220 63.605 62.300 0.142 0.000 1.068 36 V CB 0.209 32.097 31.823 0.108 0.000 0.689 36 V HN 0.302 nan 8.190 nan 0.000 0.462 37 L N 0.787 122.051 121.223 0.068 0.000 2.027 37 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 37 L C 2.608 179.516 176.870 0.062 0.000 1.074 37 L CA 2.561 57.421 54.840 0.034 0.000 0.745 37 L CB -0.819 41.252 42.059 0.021 0.000 0.898 37 L HN 0.400 nan 8.230 nan 0.000 0.433 38 R N -1.442 119.135 120.500 0.128 0.000 2.083 38 R HA -0.279 4.061 4.340 -0.000 0.000 0.237 38 R C 2.261 178.638 176.300 0.128 0.000 1.137 38 R CA 2.147 58.331 56.100 0.141 0.000 0.951 38 R CB -1.251 29.156 30.300 0.178 0.000 0.851 38 R HN 0.504 nan 8.270 nan 0.000 0.434 39 Y N -0.364 119.925 120.300 -0.017 0.000 2.163 39 Y HA -0.149 4.401 4.550 -0.001 0.000 0.288 39 Y C 2.041 177.857 175.900 -0.140 0.000 1.136 39 Y CA 1.566 59.608 58.100 -0.097 0.000 1.147 39 Y CB -0.471 37.837 38.460 -0.254 0.000 0.987 39 Y HN 0.194 nan 8.280 nan 0.000 0.509 40 C N -0.232 118.957 119.300 -0.185 0.000 2.551 40 C HA 0.095 4.554 4.460 -0.000 0.000 0.277 40 C C 1.804 176.682 174.990 -0.187 0.000 1.349 40 C CA 0.464 59.315 59.018 -0.278 0.000 1.750 40 C CB -0.274 27.342 27.740 -0.206 0.000 2.058 40 C HN 0.482 nan 8.230 nan 0.000 0.518 41 E N 0.012 120.145 120.200 -0.110 0.000 2.601 41 E HA 0.078 4.427 4.350 -0.000 0.000 0.219 41 E C 0.117 176.689 176.600 -0.047 0.000 0.964 41 E CA 0.049 56.401 56.400 -0.081 0.000 1.050 41 E CB -0.419 29.242 29.700 -0.065 0.000 1.068 41 E HN 0.401 nan 8.360 nan 0.000 0.496 42 N N 1.744 120.427 118.700 -0.027 0.000 2.727 42 N HA -0.202 4.537 4.740 -0.000 0.000 0.249 42 N C -1.082 174.449 175.510 0.035 0.000 1.048 42 N CA 0.756 53.810 53.050 0.008 0.000 0.714 42 N CB -1.040 37.440 38.487 -0.012 0.000 0.959 42 N HN 0.097 nan 8.380 nan 0.000 0.544 43 K N -0.054 120.381 120.400 0.058 0.000 2.385 43 K HA 0.667 4.987 4.320 -0.000 0.000 0.248 43 K C -1.112 175.592 176.600 0.173 0.000 0.955 43 K CA -0.740 55.596 56.287 0.082 0.000 0.816 43 K CB 1.576 34.092 32.500 0.026 0.000 1.250 43 K HN 0.117 nan 8.250 nan 0.000 0.434 44 F N 1.250 121.199 119.950 -0.002 0.000 2.619 44 F HA 0.484 5.011 4.527 -0.000 0.000 0.308 44 F C -1.599 174.204 175.800 0.004 0.000 1.097 44 F CA -0.644 57.359 58.000 0.005 0.000 0.953 44 F CB 1.819 40.824 39.000 0.008 0.000 1.287 44 F HN 0.402 nan 8.300 nan 0.000 0.446 45 N N 4.043 122.200 118.700 -0.905 0.000 2.295 45 N HA 0.188 4.928 4.740 -0.000 0.000 0.293 45 N C -0.429 174.574 175.510 -0.846 0.000 1.040 45 N CA -0.499 52.200 53.050 -0.586 0.000 0.840 45 N CB 2.047 40.341 38.487 -0.322 0.000 1.468 45 N HN 0.646 nan 8.380 nan 0.000 0.478 46 D N 0.656 120.877 120.400 -0.298 0.000 2.178 46 D HA -0.089 4.550 4.640 -0.000 0.000 0.202 46 D C 0.582 176.826 176.300 -0.095 0.000 0.974 46 D CA 1.213 55.154 54.000 -0.098 0.000 0.841 46 D CB 0.450 41.290 40.800 0.068 0.000 0.953 46 D HN 0.432 nan 8.370 nan 0.000 0.478 47 K N 0.821 121.163 120.400 -0.097 0.000 2.448 47 K HA -0.086 4.234 4.320 -0.000 0.000 0.278 47 K C -0.102 176.479 176.600 -0.032 0.000 1.009 47 K CA -0.175 56.083 56.287 -0.048 0.000 0.995 47 K CB 0.403 32.871 32.500 -0.053 0.000 0.917 47 K HN -0.103 nan 8.250 nan 0.000 0.481 48 H N 5.163 124.186 119.070 -0.077 0.000 3.004 48 H HA 0.206 4.762 4.556 -0.000 0.000 0.267 48 H C -0.818 174.480 175.328 -0.051 0.000 1.165 48 H CA -0.279 55.731 56.048 -0.063 0.000 1.450 48 H CB -0.196 29.546 29.762 -0.033 0.000 1.488 48 H HN 0.456 nan 8.280 nan 0.000 0.478 49 I N 5.341 125.766 120.570 -0.242 0.000 2.347 49 I HA 0.075 4.245 4.170 -0.000 0.000 0.283 49 I C 0.583 176.523 176.117 -0.296 0.000 1.058 49 I CA -0.381 60.771 61.300 -0.247 0.000 1.202 49 I CB 0.873 38.792 38.000 -0.136 0.000 1.386 49 I HN 0.523 nan 8.210 nan 0.000 0.475 50 T N 4.017 118.310 114.554 -0.435 0.000 2.907 50 T HA 0.145 4.495 4.350 -0.000 0.000 0.298 50 T C 0.400 175.033 174.700 -0.111 0.000 1.017 50 T CA 0.030 61.928 62.100 -0.336 0.000 1.118 50 T CB 0.359 69.034 68.868 -0.322 0.000 0.948 50 T HN 0.482 nan 8.240 nan 0.000 0.531 51 T N 5.669 120.209 114.554 -0.023 0.000 2.875 51 T HA 0.356 4.706 4.350 -0.000 0.000 0.307 51 T C 1.656 176.384 174.700 0.045 0.000 1.013 51 T CA -0.220 61.891 62.100 0.018 0.000 0.970 51 T CB 0.252 69.150 68.868 0.050 0.000 0.986 51 T HN 0.638 nan 8.240 nan 0.000 0.536 52 L N 1.929 123.170 121.223 0.031 0.000 2.291 52 L HA 0.250 4.589 4.340 -0.000 0.000 0.214 52 L C 1.109 178.020 176.870 0.069 0.000 1.120 52 L CA 1.180 56.047 54.840 0.044 0.000 0.799 52 L CB -0.685 41.387 42.059 0.022 0.000 0.925 52 L HN 0.535 nan 8.230 nan 0.000 0.446 53 Q N -1.162 118.685 119.800 0.078 0.000 2.416 53 Q HA 0.729 5.069 4.340 -0.000 0.000 0.281 53 Q C -0.321 175.765 176.000 0.144 0.000 1.067 53 Q CA -0.207 55.658 55.803 0.103 0.000 0.809 53 Q CB 1.586 30.368 28.738 0.074 0.000 1.418 53 Q HN 0.491 nan 8.270 nan 0.000 0.411 54 A N 1.476 124.421 122.820 0.208 0.000 2.584 54 A HA 0.353 4.673 4.320 -0.000 0.000 0.239 54 A C -0.321 177.398 177.584 0.225 0.000 1.043 54 A CA 0.489 52.713 52.037 0.312 0.000 0.756 54 A CB -0.112 19.146 19.000 0.429 0.000 0.963 54 A HN 0.564 nan 8.150 nan 0.000 0.511 55 S N 0.988 116.812 115.700 0.206 0.000 2.548 55 S HA 0.769 5.239 4.470 -0.000 0.000 0.286 55 S C -0.624 173.968 174.600 -0.014 0.000 1.098 55 S CA -0.517 57.719 58.200 0.060 0.000 0.930 55 S CB 1.496 64.704 63.200 0.015 0.000 1.070 55 S HN 1.122 nan 8.310 nan 0.000 0.480 56 F N 0.843 120.548 119.950 -0.409 0.000 2.593 56 F HA 0.915 5.442 4.527 0.000 0.000 0.320 56 F C -1.744 173.849 175.800 -0.345 0.000 1.060 56 F CA -1.124 56.519 58.000 -0.596 0.000 0.940 56 F CB 0.950 39.131 39.000 -1.366 0.000 1.268 56 F HN 0.503 nan 8.300 nan 0.000 0.475 57 L N 1.577 122.543 121.223 -0.428 0.000 2.376 57 L HA 0.715 5.054 4.340 -0.000 0.000 0.258 57 L C -0.730 176.034 176.870 -0.177 0.000 1.013 57 L CA -0.747 53.852 54.840 -0.402 0.000 0.822 57 L CB 3.058 44.987 42.059 -0.217 0.000 1.388 57 L HN 1.015 nan 8.230 nan 0.000 0.413 58 T N -1.072 113.374 114.554 -0.180 0.000 2.916 58 T HA 0.786 5.136 4.350 -0.000 0.000 0.292 58 T C -0.944 173.694 174.700 -0.102 0.000 1.064 58 T CA -0.874 61.194 62.100 -0.053 0.000 1.011 58 T CB 2.490 71.350 68.868 -0.014 0.000 1.152 58 T HN 0.402 nan 8.240 nan 0.000 0.510 59 K N -0.089 120.278 120.400 -0.054 0.000 2.571 59 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 59 K C -1.128 175.457 176.600 -0.025 0.000 0.956 59 K CA -0.289 55.930 56.287 -0.114 0.000 0.822 59 K CB 1.343 33.732 32.500 -0.185 0.000 1.286 59 K HN 0.997 nan 8.250 nan 0.000 0.439 60 K N 3.638 124.013 120.400 -0.042 0.000 2.234 60 K HA 0.627 4.947 4.320 -0.000 0.000 0.277 60 K C -0.739 175.866 176.600 0.008 0.000 1.038 60 K CA -0.358 55.930 56.287 0.001 0.000 0.888 60 K CB 0.341 32.836 32.500 -0.008 0.000 1.091 60 K HN 0.435 nan 8.250 nan 0.000 0.467 61 L N 1.076 122.332 121.223 0.055 0.000 2.299 61 L HA 0.584 4.924 4.340 -0.000 0.000 0.268 61 L C 0.326 177.239 176.870 0.072 0.000 1.012 61 L CA -0.950 53.933 54.840 0.072 0.000 0.816 61 L CB 2.072 44.205 42.059 0.124 0.000 1.355 61 L HN 0.828 nan 8.230 nan 0.000 0.457 62 N N 0.991 119.734 118.700 0.072 0.000 2.410 62 N HA 0.563 5.303 4.740 -0.000 0.000 0.287 62 N C -1.779 173.777 175.510 0.078 0.000 1.044 62 N CA -0.220 52.874 53.050 0.073 0.000 0.881 62 N CB 1.400 39.919 38.487 0.055 0.000 1.405 62 N HN 0.455 nan 8.380 nan 0.000 0.490 63 I N 0.905 121.527 120.570 0.087 0.000 2.619 63 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 63 I C 1.020 177.190 176.117 0.088 0.000 1.100 63 I CA -0.986 60.358 61.300 0.073 0.000 1.043 63 I CB 2.080 40.109 38.000 0.048 0.000 1.239 63 I HN 0.699 nan 8.210 nan 0.000 0.420 64 G N 3.917 112.761 108.800 0.074 0.000 2.379 64 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.297 64 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.297 64 G C 1.009 175.960 174.900 0.084 0.000 1.004 64 G CA 0.858 46.006 45.100 0.080 0.000 0.921 64 G HN 1.692 nan 8.290 nan 0.000 0.511 65 G N -2.848 105.995 108.800 0.072 0.000 2.168 65 G HA2 0.307 4.266 3.960 -0.000 0.000 0.257 65 G HA3 0.307 4.266 3.960 -0.000 0.000 0.257 65 G C 0.378 175.323 174.900 0.075 0.000 0.997 65 G CA 1.801 46.939 45.100 0.063 0.000 0.708 65 G HN 2.191 nan 8.290 nan 0.000 0.520 66 K N 0.212 120.677 120.400 0.110 0.000 2.345 66 K HA 0.812 5.132 4.320 -0.000 0.000 0.255 66 K C 0.386 177.075 176.600 0.147 0.000 0.934 66 K CA -0.696 55.674 56.287 0.139 0.000 0.801 66 K CB 1.188 33.834 32.500 0.244 0.000 1.137 66 K HN 0.428 nan 8.250 nan 0.000 0.424 67 R N 1.656 122.219 120.500 0.105 0.000 2.489 67 R HA 0.278 4.618 4.340 -0.000 0.000 0.287 67 R C -1.039 175.341 176.300 0.133 0.000 1.053 67 R CA 0.031 56.185 56.100 0.089 0.000 1.036 67 R CB 0.426 30.754 30.300 0.046 0.000 0.966 67 R HN 0.455 nan 8.270 nan 0.000 0.432 68 V N 5.692 125.678 119.914 0.121 0.000 2.407 68 V HA 0.216 4.335 4.120 -0.000 0.000 0.291 68 V C -0.226 175.921 176.094 0.088 0.000 1.018 68 V CA -0.984 61.389 62.300 0.121 0.000 0.842 68 V CB 1.726 33.640 31.823 0.152 0.000 0.996 68 V HN 0.686 nan 8.190 nan 0.000 0.426 69 N N 4.177 122.909 118.700 0.053 0.000 2.419 69 N HA 0.503 5.243 4.740 -0.000 0.000 0.264 69 N C -0.952 174.631 175.510 0.121 0.000 1.031 69 N CA -0.364 52.727 53.050 0.067 0.000 0.951 69 N CB 2.203 40.716 38.487 0.042 0.000 1.101 69 N HN 0.518 nan 8.380 nan 0.000 0.488 70 L N 2.116 123.434 121.223 0.158 0.000 2.349 70 L HA 0.644 4.984 4.340 -0.000 0.000 0.278 70 L C -0.765 176.236 176.870 0.219 0.000 0.996 70 L CA -0.813 54.167 54.840 0.234 0.000 0.825 70 L CB 1.352 43.560 42.059 0.250 0.000 1.243 70 L HN 0.532 nan 8.230 nan 0.000 0.412 71 A N 6.511 129.502 122.820 0.286 0.000 2.276 71 A HA 0.774 5.094 4.320 -0.000 0.000 0.316 71 A C -0.676 177.125 177.584 0.362 0.000 1.229 71 A CA -0.365 51.863 52.037 0.318 0.000 0.851 71 A CB 0.196 19.383 19.000 0.311 0.000 1.165 71 A HN 0.688 nan 8.150 nan 0.000 0.513 72 I N 1.917 122.636 120.570 0.248 0.000 2.362 72 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 72 I C -1.060 175.175 176.117 0.198 0.000 0.994 72 I CA -0.259 61.211 61.300 0.284 0.000 1.158 72 I CB 1.422 39.536 38.000 0.190 0.000 1.315 72 I HN 0.703 nan 8.210 nan 0.000 0.451 73 W N 4.843 126.304 121.300 0.268 0.000 2.469 73 W HA 0.440 5.100 4.660 -0.001 0.000 0.320 73 W C -0.228 176.409 176.519 0.197 0.000 1.086 73 W CA -0.166 57.356 57.345 0.296 0.000 1.211 73 W CB 1.087 30.796 29.460 0.414 0.000 1.298 73 W HN 0.287 nan 8.180 nan 0.000 0.525 74 D N 1.498 122.114 120.400 0.359 0.000 2.649 74 D HA 0.432 5.071 4.640 -0.000 0.000 0.249 74 D C -0.518 175.920 176.300 0.230 0.000 1.112 74 D CA -0.353 53.770 54.000 0.206 0.000 0.850 74 D CB 1.511 42.382 40.800 0.118 0.000 1.399 74 D HN 0.273 nan 8.370 nan 0.000 0.503 75 T N -0.152 114.487 114.554 0.142 0.000 2.945 75 T HA 0.727 5.077 4.350 -0.000 0.000 0.286 75 T C 0.292 175.085 174.700 0.153 0.000 1.025 75 T CA -0.859 61.342 62.100 0.170 0.000 1.039 75 T CB 1.830 70.705 68.868 0.011 0.000 1.068 75 T HN 0.300 nan 8.240 nan 0.000 0.497 76 A N 0.583 123.525 122.820 0.202 0.000 2.793 76 A HA 0.792 5.112 4.320 -0.000 0.000 0.301 76 A C 0.845 178.543 177.584 0.190 0.000 1.172 76 A CA -0.087 52.054 52.037 0.172 0.000 0.973 76 A CB -0.823 18.273 19.000 0.160 0.000 1.164 76 A HN 1.984 nan 8.150 nan 0.000 0.542 77 G N -0.966 107.973 108.800 0.231 0.000 2.453 77 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.665 77 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.665 77 G C 0.104 175.210 174.900 0.342 0.000 1.411 77 G CA -0.005 45.252 45.100 0.262 0.000 0.889 77 G HN 0.199 nan 8.290 nan 0.000 0.651 78 Q N -0.055 119.924 119.800 0.299 0.000 2.124 78 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 78 Q C 2.814 178.923 176.000 0.181 0.000 0.977 78 Q CA 2.868 58.753 55.803 0.136 0.000 0.850 78 Q CB -0.110 28.437 28.738 -0.318 0.000 0.901 78 Q HN 1.035 nan 8.270 nan 0.000 0.429 79 E N 0.312 120.603 120.200 0.152 0.000 2.047 79 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 79 E C 1.979 178.698 176.600 0.199 0.000 0.987 79 E CA 1.646 58.145 56.400 0.165 0.000 0.799 79 E CB -1.103 28.663 29.700 0.111 0.000 0.752 79 E HN 0.599 nan 8.360 nan 0.000 0.449 80 R N -0.262 120.361 120.500 0.205 0.000 2.066 80 R HA 0.082 4.422 4.340 -0.000 0.000 0.232 80 R C 2.297 178.748 176.300 0.251 0.000 1.131 80 R CA 1.738 57.960 56.100 0.202 0.000 0.955 80 R CB -1.507 28.916 30.300 0.206 0.000 0.851 80 R HN 0.628 nan 8.270 nan 0.000 0.432 81 F N 0.994 121.049 119.950 0.176 0.000 2.161 81 F HA -0.172 4.356 4.527 0.002 0.000 0.300 81 F C 2.384 178.279 175.800 0.158 0.000 1.089 81 F CA 2.234 60.326 58.000 0.153 0.000 1.282 81 F CB -0.440 38.638 39.000 0.129 0.000 1.010 81 F HN 0.509 nan 8.300 nan 0.000 0.485 82 H N 0.204 119.315 119.070 0.069 0.000 2.353 82 H HA -0.048 4.509 4.556 0.002 0.000 0.300 82 H C 2.109 177.392 175.328 -0.075 0.000 1.090 82 H CA 1.833 57.853 56.048 -0.047 0.000 1.327 82 H CB -0.602 29.166 29.762 0.011 0.000 1.383 82 H HN 0.251 nan 8.280 nan 0.000 0.508 83 A N 0.276 122.985 122.820 -0.185 0.000 1.929 83 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 83 A C 2.530 180.049 177.584 -0.108 0.000 1.176 83 A CA 1.282 53.197 52.037 -0.204 0.000 0.628 83 A CB -0.603 18.361 19.000 -0.060 0.000 0.816 83 A HN 0.465 nan 8.150 nan 0.000 0.444 84 L N -1.042 120.175 121.223 -0.010 0.000 2.209 84 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 84 L C 2.806 179.717 176.870 0.068 0.000 1.094 84 L CA 0.651 55.576 54.840 0.142 0.000 0.790 84 L CB -0.824 41.412 42.059 0.295 0.000 0.932 84 L HN 0.468 nan 8.230 nan 0.000 0.447 85 G N 1.690 110.382 108.800 -0.180 0.000 2.599 85 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 85 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 85 G C -0.722 174.104 174.900 -0.124 0.000 1.193 85 G CA 1.034 45.951 45.100 -0.305 0.000 0.778 85 G HN 0.325 nan 8.290 nan 0.000 0.589 86 P HA 0.105 nan 4.420 nan 0.000 0.223 86 P C 1.849 179.053 177.300 -0.161 0.000 1.151 86 P CA 1.762 64.786 63.100 -0.127 0.000 0.787 86 P CB -0.182 31.440 31.700 -0.130 0.000 0.788 87 I N -2.509 117.927 120.570 -0.223 0.000 2.429 87 I HA 0.013 4.182 4.170 -0.000 0.000 0.247 87 I C 2.088 177.907 176.117 -0.497 0.000 1.099 87 I CA 1.335 62.373 61.300 -0.437 0.000 1.422 87 I CB -1.687 35.914 38.000 -0.666 0.000 1.112 87 I HN -0.106 nan 8.210 nan 0.000 0.430 88 Y N -2.770 117.419 120.300 -0.185 0.000 2.445 88 Y HA 0.295 4.844 4.550 -0.002 0.000 0.247 88 Y C 1.250 176.795 175.900 -0.592 0.000 1.129 88 Y CA 0.184 58.060 58.100 -0.374 0.000 1.251 88 Y CB 0.870 39.073 38.460 -0.428 0.000 1.176 88 Y HN 0.418 nan 8.280 nan 0.000 0.522 89 Y N -1.963 118.258 120.300 -0.132 0.000 2.675 89 Y HA 0.247 4.797 4.550 -0.001 0.000 0.248 89 Y C 1.964 177.803 175.900 -0.101 0.000 1.161 89 Y CA -0.093 57.910 58.100 -0.162 0.000 1.203 89 Y CB 0.166 38.545 38.460 -0.136 0.000 1.262 89 Y HN -0.027 nan 8.280 nan 0.000 0.544 90 R N 0.599 121.111 120.500 0.020 0.000 2.237 90 R HA -0.085 4.255 4.340 -0.000 0.000 0.219 90 R C 0.834 177.148 176.300 0.024 0.000 1.080 90 R CA 1.755 57.864 56.100 0.014 0.000 0.995 90 R CB -1.086 29.198 30.300 -0.026 0.000 0.875 90 R HN 0.439 nan 8.270 nan 0.000 0.462 91 D N -0.631 119.774 120.400 0.009 0.000 2.460 91 D HA 0.117 4.757 4.640 -0.000 0.000 0.229 91 D C -0.721 175.616 176.300 0.061 0.000 1.170 91 D CA -0.203 53.813 54.000 0.027 0.000 0.827 91 D CB -0.139 40.664 40.800 0.005 0.000 0.973 91 D HN 0.164 nan 8.370 nan 0.000 0.496 92 S N 0.595 116.345 115.700 0.084 0.000 2.523 92 S HA 0.181 4.651 4.470 -0.000 0.000 0.275 92 S C 1.107 175.775 174.600 0.113 0.000 1.281 92 S CA -0.725 57.547 58.200 0.119 0.000 1.050 92 S CB 1.111 64.405 63.200 0.157 0.000 0.937 92 S HN 0.231 nan 8.310 nan 0.000 0.492 93 N N 1.659 120.435 118.700 0.126 0.000 2.392 93 N HA 0.122 4.861 4.740 -0.000 0.000 0.177 93 N C 0.674 176.183 175.510 -0.001 0.000 1.066 93 N CA 0.150 53.242 53.050 0.071 0.000 0.895 93 N CB 0.511 39.058 38.487 0.100 0.000 0.988 93 N HN 0.675 nan 8.380 nan 0.000 0.457 94 G N -0.560 108.260 108.800 0.033 0.000 2.704 94 G HA2 0.693 4.653 3.960 -0.000 0.000 0.293 94 G HA3 0.693 4.653 3.960 -0.000 0.000 0.293 94 G C -1.889 173.036 174.900 0.042 0.000 1.421 94 G CA -0.349 44.754 45.100 0.004 0.000 0.870 94 G HN 0.167 nan 8.290 nan 0.000 0.492 95 A N 0.246 123.072 122.820 0.010 0.000 2.486 95 A HA 0.791 5.111 4.320 -0.000 0.000 0.300 95 A C -1.130 176.420 177.584 -0.057 0.000 1.048 95 A CA -0.539 51.496 52.037 -0.004 0.000 0.696 95 A CB 1.262 20.269 19.000 0.012 0.000 1.278 95 A HN 0.709 nan 8.150 nan 0.000 0.405 96 I N 2.987 123.497 120.570 -0.099 0.000 2.382 96 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 96 I C -0.831 175.183 176.117 -0.171 0.000 1.007 96 I CA -0.241 60.965 61.300 -0.156 0.000 1.142 96 I CB 1.314 39.182 38.000 -0.220 0.000 1.289 96 I HN 0.472 nan 8.210 nan 0.000 0.453 97 L N 7.176 128.324 121.223 -0.126 0.000 2.257 97 L HA 0.550 4.890 4.340 -0.000 0.000 0.290 97 L C -0.339 176.477 176.870 -0.090 0.000 1.044 97 L CA -0.821 53.922 54.840 -0.162 0.000 0.810 97 L CB 1.150 43.178 42.059 -0.051 0.000 1.193 97 L HN 0.261 nan 8.230 nan 0.000 0.425 98 V N 3.569 123.382 119.914 -0.168 0.000 2.547 98 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 98 V C -0.497 175.612 176.094 0.025 0.000 1.040 98 V CA -0.649 61.589 62.300 -0.104 0.000 0.913 98 V CB 1.431 33.161 31.823 -0.156 0.000 0.992 98 V HN 0.678 nan 8.190 nan 0.000 0.449 99 Y N 0.305 120.598 120.300 -0.011 0.000 2.644 99 Y HA 0.784 5.334 4.550 -0.001 0.000 0.338 99 Y C -1.111 174.821 175.900 0.054 0.000 1.119 99 Y CA -1.485 56.644 58.100 0.049 0.000 1.060 99 Y CB 1.689 40.250 38.460 0.167 0.000 1.294 99 Y HN 0.515 nan 8.280 nan 0.000 0.472 100 D N 2.035 122.527 120.400 0.152 0.000 2.349 100 D HA 0.199 4.839 4.640 -0.000 0.000 0.232 100 D C 0.963 177.366 176.300 0.173 0.000 1.071 100 D CA -0.595 53.431 54.000 0.043 0.000 0.832 100 D CB 1.323 42.156 40.800 0.056 0.000 1.086 100 D HN 0.807 nan 8.370 nan 0.000 0.504 101 I N 1.639 122.244 120.570 0.058 0.000 2.530 101 I HA -0.168 4.002 4.170 -0.000 0.000 0.257 101 I C 1.544 177.760 176.117 0.165 0.000 1.179 101 I CA 1.612 63.015 61.300 0.172 0.000 1.440 101 I CB -0.529 37.519 38.000 0.080 0.000 1.087 101 I HN 0.345 nan 8.210 nan 0.000 0.440 102 T N -2.761 111.854 114.554 0.102 0.000 3.107 102 T HA 0.060 4.410 4.350 -0.000 0.000 0.249 102 T C 0.557 175.254 174.700 -0.006 0.000 1.096 102 T CA -0.077 62.059 62.100 0.060 0.000 1.012 102 T CB -0.349 68.516 68.868 -0.005 0.000 0.977 102 T HN 0.487 nan 8.240 nan 0.000 0.527 103 D N 0.707 121.157 120.400 0.084 0.000 2.505 103 D HA 0.227 4.867 4.640 -0.000 0.000 0.250 103 D C 0.578 176.974 176.300 0.159 0.000 1.164 103 D CA -0.247 53.795 54.000 0.070 0.000 0.870 103 D CB 2.261 43.095 40.800 0.057 0.000 1.160 103 D HN 0.085 nan 8.370 nan 0.000 0.549 104 E N 2.924 123.212 120.200 0.147 0.000 2.072 104 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 104 E C 0.738 177.423 176.600 0.142 0.000 0.982 104 E CA 1.677 58.182 56.400 0.175 0.000 0.803 104 E CB 0.148 29.944 29.700 0.159 0.000 0.755 104 E HN 0.513 nan 8.360 nan 0.000 0.453 105 D N -0.278 120.179 120.400 0.093 0.000 2.158 105 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 105 D C 1.964 178.306 176.300 0.070 0.000 0.995 105 D CA 1.759 55.795 54.000 0.059 0.000 0.846 105 D CB -0.422 40.405 40.800 0.045 0.000 0.941 105 D HN 0.320 nan 8.370 nan 0.000 0.456 106 S N -0.241 115.531 115.700 0.120 0.000 2.371 106 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 106 S C 1.921 176.619 174.600 0.162 0.000 1.029 106 S CA 0.224 58.518 58.200 0.157 0.000 0.978 106 S CB -0.694 62.619 63.200 0.188 0.000 0.833 106 S HN 0.304 nan 8.310 nan 0.000 0.466 107 F N 2.779 122.725 119.950 -0.007 0.000 2.146 107 F HA 0.036 4.563 4.527 0.000 0.000 0.298 107 F C 2.560 178.216 175.800 -0.239 0.000 1.096 107 F CA 1.616 59.446 58.000 -0.282 0.000 1.275 107 F CB -0.656 38.050 39.000 -0.490 0.000 1.008 107 F HN 0.120 nan 8.300 nan 0.000 0.480 108 Q N 0.775 120.314 119.800 -0.435 0.000 2.170 108 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 108 Q C 2.052 177.833 176.000 -0.365 0.000 0.976 108 Q CA 1.178 56.675 55.803 -0.510 0.000 0.858 108 Q CB -0.476 28.138 28.738 -0.207 0.000 0.907 108 Q HN 0.443 nan 8.270 nan 0.000 0.433 109 K N 0.289 120.589 120.400 -0.167 0.000 2.365 109 K HA -0.002 4.318 4.320 -0.000 0.000 0.199 109 K C 2.025 178.690 176.600 0.107 0.000 1.045 109 K CA 0.237 56.509 56.287 -0.024 0.000 0.962 109 K CB 0.022 32.586 32.500 0.105 0.000 0.759 109 K HN 0.062 nan 8.250 nan 0.000 0.469 110 V N 2.193 122.102 119.914 -0.009 0.000 2.407 110 V HA -0.303 3.816 4.120 -0.000 0.000 0.248 110 V C 2.908 179.043 176.094 0.068 0.000 1.055 110 V CA 2.496 64.858 62.300 0.102 0.000 1.049 110 V CB -0.791 30.986 31.823 -0.075 0.000 0.662 110 V HN 0.426 nan 8.190 nan 0.000 0.455 111 K N 0.761 121.028 120.400 -0.220 0.000 2.034 111 K HA -0.360 3.960 4.320 -0.000 0.000 0.214 111 K C 1.758 178.370 176.600 0.020 0.000 1.051 111 K CA 2.430 58.670 56.287 -0.078 0.000 0.931 111 K CB -1.489 30.869 32.500 -0.237 0.000 0.715 111 K HN 0.661 nan 8.250 nan 0.000 0.446 112 N N -0.380 118.282 118.700 -0.063 0.000 2.091 112 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 112 N C 1.681 177.115 175.510 -0.127 0.000 1.021 112 N CA 1.965 54.927 53.050 -0.146 0.000 0.862 112 N CB -0.489 37.825 38.487 -0.289 0.000 1.018 112 N HN 0.767 nan 8.380 nan 0.000 0.429 113 W N 0.433 121.722 121.300 -0.019 0.000 2.409 113 W HA 0.043 4.702 4.660 -0.001 0.000 0.299 113 W C 2.232 178.773 176.519 0.036 0.000 1.203 113 W CA 0.246 57.593 57.345 0.005 0.000 1.298 113 W CB -0.828 28.624 29.460 -0.014 0.000 1.127 113 W HN -0.170 nan 8.180 nan 0.000 0.528 114 V N 1.313 121.395 119.914 0.279 0.000 2.332 114 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 114 V C 2.555 178.729 176.094 0.132 0.000 1.055 114 V CA 2.976 65.397 62.300 0.201 0.000 1.038 114 V CB -1.612 30.342 31.823 0.218 0.000 0.651 114 V HN 0.313 nan 8.190 nan 0.000 0.450 115 K N 0.017 120.476 120.400 0.100 0.000 2.001 115 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 115 K C 2.261 178.887 176.600 0.042 0.000 1.048 115 K CA 2.083 58.401 56.287 0.052 0.000 0.932 115 K CB -1.426 31.087 32.500 0.021 0.000 0.715 115 K HN 0.647 nan 8.250 nan 0.000 0.437 116 E N 1.052 121.265 120.200 0.022 0.000 2.097 116 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 116 E C 2.044 178.711 176.600 0.111 0.000 1.000 116 E CA 1.447 57.857 56.400 0.017 0.000 0.804 116 E CB -0.685 28.980 29.700 -0.058 0.000 0.740 116 E HN 0.511 nan 8.360 nan 0.000 0.454 117 L N -0.541 120.784 121.223 0.171 0.000 1.994 117 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 117 L C 2.937 179.888 176.870 0.134 0.000 1.071 117 L CA 1.765 56.732 54.840 0.211 0.000 0.745 117 L CB -0.168 42.023 42.059 0.220 0.000 0.892 117 L HN 0.314 nan 8.230 nan 0.000 0.431 118 R N 0.076 120.635 120.500 0.099 0.000 2.148 118 R HA -0.143 4.197 4.340 -0.000 0.000 0.227 118 R C 2.174 178.505 176.300 0.052 0.000 1.103 118 R CA 1.325 57.464 56.100 0.066 0.000 0.983 118 R CB -0.383 29.946 30.300 0.048 0.000 0.874 118 R HN 0.323 nan 8.270 nan 0.000 0.451 119 K N 0.676 121.107 120.400 0.052 0.000 2.555 119 K HA 0.007 4.327 4.320 -0.000 0.000 0.193 119 K C 1.429 178.058 176.600 0.048 0.000 1.032 119 K CA 1.040 57.351 56.287 0.040 0.000 1.004 119 K CB -0.222 32.295 32.500 0.028 0.000 0.804 119 K HN 0.272 nan 8.250 nan 0.000 0.496 120 M N -1.496 118.140 119.600 0.060 0.000 2.312 120 M HA 0.375 4.854 4.480 -0.000 0.000 0.260 120 M C -0.768 175.557 176.300 0.041 0.000 1.253 120 M CA 0.266 55.596 55.300 0.049 0.000 1.114 120 M CB 0.944 33.581 32.600 0.062 0.000 1.660 120 M HN 0.143 nan 8.290 nan 0.000 0.581 121 L N 0.460 121.718 121.223 0.059 0.000 2.323 121 L HA 0.660 4.999 4.340 -0.000 0.000 0.265 121 L C 0.675 177.573 176.870 0.046 0.000 1.012 121 L CA -1.165 53.709 54.840 0.055 0.000 0.820 121 L CB 1.515 43.622 42.059 0.081 0.000 1.334 121 L HN 0.165 nan 8.230 nan 0.000 0.427 122 G N -0.013 108.810 108.800 0.039 0.000 2.661 122 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.272 122 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.272 122 G C 0.405 175.325 174.900 0.033 0.000 1.296 122 G CA -0.282 44.837 45.100 0.032 0.000 0.998 122 G HN 0.785 nan 8.290 nan 0.000 0.553 123 N N -0.228 118.487 118.700 0.025 0.000 2.280 123 N HA 0.051 4.791 4.740 -0.000 0.000 0.192 123 N C 1.883 177.405 175.510 0.019 0.000 1.109 123 N CA 0.786 53.849 53.050 0.021 0.000 0.855 123 N CB 0.610 39.104 38.487 0.012 0.000 0.974 123 N HN 0.756 nan 8.380 nan 0.000 0.482 124 E N 1.113 121.328 120.200 0.024 0.000 2.418 124 E HA -0.020 4.330 4.350 -0.000 0.000 0.197 124 E C 0.938 177.550 176.600 0.019 0.000 1.026 124 E CA 0.190 56.604 56.400 0.023 0.000 0.862 124 E CB -0.477 29.242 29.700 0.033 0.000 0.799 124 E HN 0.575 nan 8.360 nan 0.000 0.518 125 I N -1.606 118.979 120.570 0.024 0.000 2.396 125 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 125 I C -0.274 175.845 176.117 0.005 0.000 0.999 125 I CA -1.001 60.312 61.300 0.020 0.000 1.310 125 I CB 1.516 39.544 38.000 0.046 0.000 1.404 125 I HN 0.002 nan 8.210 nan 0.000 0.496 126 C N 7.678 126.967 119.300 -0.019 0.000 2.415 126 C HA 0.458 4.918 4.460 -0.000 0.000 0.369 126 C C 0.426 175.411 174.990 -0.009 0.000 1.279 126 C CA -0.685 58.318 59.018 -0.024 0.000 1.886 126 C CB -0.580 27.125 27.740 -0.059 0.000 2.468 126 C HN 0.608 nan 8.230 nan 0.000 0.553 127 L N 2.901 124.130 121.223 0.009 0.000 2.307 127 L HA 0.503 4.843 4.340 -0.000 0.000 0.282 127 L C -0.319 176.582 176.870 0.052 0.000 1.051 127 L CA -0.085 54.769 54.840 0.023 0.000 0.804 127 L CB 0.980 43.058 42.059 0.031 0.000 1.197 127 L HN 0.714 nan 8.230 nan 0.000 0.431 128 C N 4.045 123.370 119.300 0.043 0.000 2.455 128 C HA 0.583 5.042 4.460 -0.000 0.000 0.320 128 C C -0.002 175.045 174.990 0.096 0.000 1.226 128 C CA -0.835 58.252 59.018 0.115 0.000 1.569 128 C CB 1.385 29.081 27.740 -0.072 0.000 2.200 128 C HN 0.464 nan 8.230 nan 0.000 0.491 129 I N 3.398 124.072 120.570 0.174 0.000 2.355 129 I HA 0.376 4.545 4.170 -0.000 0.000 0.288 129 I C -0.397 175.772 176.117 0.086 0.000 0.999 129 I CA -0.172 61.257 61.300 0.215 0.000 1.163 129 I CB 1.380 39.613 38.000 0.388 0.000 1.316 129 I HN 0.366 nan 8.210 nan 0.000 0.454 130 V N 5.475 125.405 119.914 0.028 0.000 2.350 130 V HA 0.427 4.547 4.120 -0.000 0.000 0.285 130 V C 0.777 176.587 176.094 -0.473 0.000 1.014 130 V CA -0.693 61.480 62.300 -0.212 0.000 0.831 130 V CB 1.599 33.276 31.823 -0.242 0.000 1.000 130 V HN 0.903 nan 8.190 nan 0.000 0.433 131 G N 3.403 111.810 108.800 -0.656 0.000 2.519 131 G HA2 0.233 4.193 3.960 -0.000 0.000 0.306 131 G HA3 0.233 4.193 3.960 -0.000 0.000 0.306 131 G C -0.108 174.528 174.900 -0.441 0.000 0.965 131 G CA -0.148 44.326 45.100 -1.044 0.000 1.291 131 G HN 0.643 nan 8.290 nan 0.000 0.450 132 N N 1.289 119.721 118.700 -0.446 0.000 2.476 132 N HA 0.327 5.067 4.740 -0.000 0.000 0.275 132 N C 0.386 175.816 175.510 -0.133 0.000 1.190 132 N CA -0.482 52.444 53.050 -0.207 0.000 0.977 132 N CB 0.450 38.839 38.487 -0.163 0.000 1.200 132 N HN 0.496 nan 8.380 nan 0.000 0.515 133 K N 0.975 121.331 120.400 -0.072 0.000 3.239 133 K HA -0.102 4.218 4.320 -0.000 0.000 0.269 133 K C 0.519 177.091 176.600 -0.046 0.000 1.193 133 K CA 0.675 56.936 56.287 -0.042 0.000 0.803 133 K CB -2.167 30.320 32.500 -0.023 0.000 1.320 133 K HN 0.664 nan 8.250 nan 0.000 0.509 134 I N -1.816 118.720 120.570 -0.056 0.000 3.444 134 I HA -0.098 4.072 4.170 -0.000 0.000 0.287 134 I C 1.647 177.728 176.117 -0.060 0.000 1.302 134 I CA 0.912 62.171 61.300 -0.068 0.000 1.368 134 I CB -0.219 37.728 38.000 -0.088 0.000 1.048 134 I HN 0.193 nan 8.210 nan 0.000 0.487 135 D N 2.254 122.621 120.400 -0.056 0.000 2.312 135 D HA -0.136 4.504 4.640 -0.000 0.000 0.211 135 D C 1.374 177.652 176.300 -0.036 0.000 0.964 135 D CA 0.725 54.693 54.000 -0.053 0.000 0.877 135 D CB -0.115 40.641 40.800 -0.072 0.000 0.924 135 D HN 0.495 nan 8.370 nan 0.000 0.515 136 L N 0.971 122.179 121.223 -0.027 0.000 3.073 136 L HA 0.182 4.522 4.340 -0.000 0.000 0.242 136 L C 1.543 178.411 176.870 -0.004 0.000 1.317 136 L CA -0.380 54.454 54.840 -0.010 0.000 1.081 136 L CB 0.480 42.539 42.059 -0.001 0.000 1.456 136 L HN -0.260 nan 8.230 nan 0.000 0.525 137 E N 1.522 121.710 120.200 -0.019 0.000 2.118 137 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 137 E C 2.368 178.967 176.600 -0.001 0.000 0.992 137 E CA 1.791 58.178 56.400 -0.022 0.000 0.804 137 E CB 0.172 29.847 29.700 -0.042 0.000 0.741 137 E HN 0.581 nan 8.360 nan 0.000 0.458 138 K N 0.824 121.226 120.400 0.003 0.000 2.281 138 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 138 K C 1.820 178.446 176.600 0.043 0.000 1.046 138 K CA 1.910 58.206 56.287 0.014 0.000 0.938 138 K CB -1.013 31.493 32.500 0.010 0.000 0.737 138 K HN 0.379 nan 8.250 nan 0.000 0.458 139 E N 0.607 120.843 120.200 0.061 0.000 2.499 139 E HA 0.189 4.539 4.350 -0.000 0.000 0.199 139 E C 0.675 177.408 176.600 0.222 0.000 1.016 139 E CA -0.235 56.240 56.400 0.124 0.000 0.933 139 E CB -0.394 29.343 29.700 0.061 0.000 1.050 139 E HN 0.645 nan 8.360 nan 0.000 0.462 140 R N 0.479 121.062 120.500 0.139 0.000 2.537 140 R HA 0.001 4.341 4.340 -0.000 0.000 0.281 140 R C -0.098 176.329 176.300 0.213 0.000 0.988 140 R CA 0.589 56.770 56.100 0.135 0.000 1.077 140 R CB -0.046 30.278 30.300 0.040 0.000 0.932 140 R HN 0.538 nan 8.270 nan 0.000 0.409 141 H N 2.855 121.941 119.070 0.027 0.000 2.885 141 H HA 0.200 4.756 4.556 -0.000 0.000 0.254 141 H C -0.919 174.423 175.328 0.024 0.000 1.185 141 H CA -0.201 55.863 56.048 0.027 0.000 1.029 141 H CB 1.081 30.866 29.762 0.039 0.000 1.743 141 H HN 0.193 nan 8.280 nan 0.000 0.632 142 V N 2.105 122.074 119.914 0.091 0.000 2.577 142 V HA 0.116 4.236 4.120 -0.000 0.000 0.303 142 V C 0.122 176.168 176.094 -0.081 0.000 1.042 142 V CA -0.966 61.322 62.300 -0.021 0.000 0.872 142 V CB 1.903 33.715 31.823 -0.019 0.000 0.998 142 V HN 0.320 nan 8.190 nan 0.000 0.423 143 S N 4.778 120.391 115.700 -0.144 0.000 2.465 143 S HA 0.363 4.833 4.470 -0.000 0.000 0.280 143 S C 1.360 175.859 174.600 -0.168 0.000 1.232 143 S CA -0.577 57.549 58.200 -0.123 0.000 1.066 143 S CB 0.348 63.487 63.200 -0.102 0.000 0.929 143 S HN 0.561 nan 8.310 nan 0.000 0.494 144 I N 2.192 122.717 120.570 -0.074 0.000 2.103 144 I HA -0.386 3.784 4.170 -0.000 0.000 0.241 144 I C 3.287 179.314 176.117 -0.148 0.000 1.036 144 I CA 2.367 63.639 61.300 -0.047 0.000 1.300 144 I CB -1.631 36.394 38.000 0.041 0.000 1.010 144 I HN 0.847 nan 8.210 nan 0.000 0.406 145 Q N 0.901 120.641 119.800 -0.100 0.000 2.096 145 Q HA -0.333 4.007 4.340 -0.000 0.000 0.208 145 Q C 2.066 178.008 176.000 -0.096 0.000 0.993 145 Q CA 2.402 58.152 55.803 -0.088 0.000 0.862 145 Q CB -1.200 27.506 28.738 -0.054 0.000 0.915 145 Q HN 0.740 nan 8.270 nan 0.000 0.416 146 E N -0.796 119.338 120.200 -0.110 0.000 2.106 146 E HA -0.004 4.345 4.350 -0.000 0.000 0.192 146 E C 2.259 178.836 176.600 -0.038 0.000 0.984 146 E CA 0.893 57.261 56.400 -0.054 0.000 0.806 146 E CB -0.226 29.446 29.700 -0.047 0.000 0.750 146 E HN 0.655 nan 8.360 nan 0.000 0.458 147 A N 1.168 123.802 122.820 -0.308 0.000 1.898 147 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 147 A C 1.927 179.417 177.584 -0.158 0.000 1.181 147 A CA 1.406 53.261 52.037 -0.303 0.000 0.620 147 A CB -0.426 18.221 19.000 -0.588 0.000 0.819 147 A HN 0.284 nan 8.150 nan 0.000 0.442 148 E N 0.213 120.192 120.200 -0.369 0.000 2.051 148 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 148 E C 2.412 178.963 176.600 -0.082 0.000 0.991 148 E CA 1.557 57.781 56.400 -0.294 0.000 0.799 148 E CB -0.241 29.297 29.700 -0.270 0.000 0.748 148 E HN 0.766 nan 8.360 nan 0.000 0.449 149 S N 0.423 116.105 115.700 -0.031 0.000 2.368 149 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 149 S C 2.096 176.740 174.600 0.073 0.000 1.030 149 S CA 1.138 59.348 58.200 0.018 0.000 0.999 149 S CB -0.554 62.664 63.200 0.031 0.000 0.844 149 S HN 0.413 nan 8.310 nan 0.000 0.459 150 Y N 2.550 122.876 120.300 0.042 0.000 2.163 150 Y HA 0.084 4.633 4.550 -0.001 0.000 0.288 150 Y C 2.644 178.583 175.900 0.065 0.000 1.136 150 Y CA 0.998 59.145 58.100 0.078 0.000 1.147 150 Y CB -1.077 37.486 38.460 0.172 0.000 0.987 150 Y HN 0.356 nan 8.280 nan 0.000 0.509 151 A N 0.710 123.573 122.820 0.071 0.000 1.859 151 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 151 A C 2.215 179.735 177.584 -0.107 0.000 1.198 151 A CA 3.082 55.116 52.037 -0.004 0.000 0.629 151 A CB -1.695 17.385 19.000 0.133 0.000 0.830 151 A HN 0.593 nan 8.150 nan 0.000 0.446 152 E N -0.878 119.280 120.200 -0.071 0.000 2.130 152 E HA -0.179 4.170 4.350 -0.000 0.000 0.196 152 E C 1.978 178.520 176.600 -0.097 0.000 0.998 152 E CA 1.864 58.220 56.400 -0.074 0.000 0.806 152 E CB -1.013 28.654 29.700 -0.056 0.000 0.738 152 E HN 0.574 nan 8.360 nan 0.000 0.459 153 S N -0.774 114.847 115.700 -0.133 0.000 2.631 153 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 153 S C 1.383 175.870 174.600 -0.188 0.000 0.958 153 S CA 0.642 58.763 58.200 -0.131 0.000 0.920 153 S CB 0.367 63.513 63.200 -0.090 0.000 0.776 153 S HN 0.770 nan 8.310 nan 0.000 0.517 154 V N -2.895 116.871 119.914 -0.247 0.000 3.253 154 V HA 0.620 4.740 4.120 -0.000 0.000 0.320 154 V C 1.039 177.062 176.094 -0.118 0.000 1.442 154 V CA 0.188 62.365 62.300 -0.205 0.000 1.097 154 V CB -0.414 31.224 31.823 -0.309 0.000 1.008 154 V HN 0.328 nan 8.190 nan 0.000 0.463 155 G N 0.410 109.153 108.800 -0.096 0.000 2.184 155 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.264 155 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.264 155 G C 0.470 175.345 174.900 -0.042 0.000 0.975 155 G CA 0.329 45.394 45.100 -0.057 0.000 0.642 155 G HN 1.784 nan 8.290 nan 0.000 0.536 156 A N -0.235 122.556 122.820 -0.048 0.000 2.388 156 A HA 0.820 5.140 4.320 -0.000 0.000 0.257 156 A C 0.557 178.135 177.584 -0.011 0.000 1.095 156 A CA 1.208 53.242 52.037 -0.006 0.000 0.791 156 A CB 0.505 19.517 19.000 0.020 0.000 1.029 156 A HN 1.760 nan 8.150 nan 0.000 0.489 157 K N 0.952 121.350 120.400 -0.003 0.000 2.118 157 K HA 0.567 4.887 4.320 -0.000 0.000 0.267 157 K C -0.509 176.005 176.600 -0.144 0.000 0.991 157 K CA -0.261 55.951 56.287 -0.124 0.000 0.916 157 K CB 0.562 32.932 32.500 -0.217 0.000 1.041 157 K HN 1.081 nan 8.250 nan 0.000 0.455 158 H N -0.204 118.636 119.070 -0.383 0.000 2.499 158 H HA 0.737 5.293 4.556 -0.000 0.000 0.340 158 H C -1.522 173.476 175.328 -0.551 0.000 1.148 158 H CA -0.249 55.642 56.048 -0.261 0.000 1.215 158 H CB 0.934 30.599 29.762 -0.161 0.000 1.529 158 H HN 0.599 nan 8.280 nan 0.000 0.510 159 Y N 1.592 121.448 120.300 -0.740 0.000 2.552 159 Y HA 0.291 4.841 4.550 -0.000 0.000 0.337 159 Y C -0.640 174.862 175.900 -0.663 0.000 1.094 159 Y CA -1.035 56.752 58.100 -0.523 0.000 1.028 159 Y CB 1.558 39.812 38.460 -0.342 0.000 1.321 159 Y HN 0.654 nan 8.280 nan 0.000 0.456 160 H N 1.325 120.368 119.070 -0.044 0.000 2.459 160 H HA 0.657 5.213 4.556 -0.000 0.000 0.332 160 H C -0.440 174.842 175.328 -0.077 0.000 1.094 160 H CA -0.555 55.449 56.048 -0.074 0.000 1.224 160 H CB 1.960 31.719 29.762 -0.006 0.000 1.449 160 H HN 0.747 nan 8.280 nan 0.000 0.484 161 T N -0.641 113.921 114.554 0.013 0.000 2.896 161 T HA 0.486 4.835 4.350 -0.000 0.000 0.297 161 T C -0.381 174.295 174.700 -0.040 0.000 1.108 161 T CA -1.074 61.007 62.100 -0.032 0.000 1.004 161 T CB 2.164 70.980 68.868 -0.088 0.000 1.159 161 T HN 0.371 nan 8.240 nan 0.000 0.499 162 S N -0.147 115.530 115.700 -0.039 0.000 2.659 162 S HA 0.617 5.087 4.470 -0.000 0.000 0.312 162 S C 1.090 175.656 174.600 -0.056 0.000 1.114 162 S CA -0.171 57.995 58.200 -0.057 0.000 1.063 162 S CB 0.696 63.849 63.200 -0.078 0.000 0.996 162 S HN 1.067 nan 8.310 nan 0.000 0.478 163 A N 4.949 127.754 122.820 -0.025 0.000 1.929 163 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 163 A C 1.950 179.414 177.584 -0.201 0.000 1.176 163 A CA 1.464 53.515 52.037 0.025 0.000 0.628 163 A CB -0.445 18.671 19.000 0.193 0.000 0.816 163 A HN 0.801 nan 8.150 nan 0.000 0.444 164 K N -0.883 119.203 120.400 -0.524 0.000 2.057 164 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 164 K C 1.446 177.673 176.600 -0.622 0.000 1.049 164 K CA 1.511 57.039 56.287 -1.265 0.000 0.931 164 K CB -0.021 31.929 32.500 -0.916 0.000 0.714 164 K HN 0.334 nan 8.250 nan 0.000 0.440 165 Q N 0.500 120.108 119.800 -0.321 0.000 2.280 165 Q HA 0.014 4.354 4.340 -0.000 0.000 0.201 165 Q C -0.408 175.524 176.000 -0.113 0.000 0.890 165 Q CA 0.001 55.693 55.803 -0.185 0.000 0.947 165 Q CB 0.294 28.954 28.738 -0.130 0.000 1.081 165 Q HN 0.335 nan 8.270 nan 0.000 0.502 166 N N 2.001 120.639 118.700 -0.103 0.000 2.669 166 N HA -0.209 4.531 4.740 -0.000 0.000 0.266 166 N C -1.383 174.122 175.510 -0.009 0.000 1.024 166 N CA 0.770 53.803 53.050 -0.028 0.000 0.766 166 N CB -0.638 37.844 38.487 -0.007 0.000 0.898 166 N HN 0.168 nan 8.380 nan 0.000 0.548 167 K N -0.330 120.062 120.400 -0.014 0.000 2.422 167 K HA 0.585 4.905 4.320 -0.000 0.000 0.251 167 K C 1.004 177.607 176.600 0.005 0.000 0.933 167 K CA -0.509 55.778 56.287 -0.001 0.000 0.798 167 K CB 1.466 33.959 32.500 -0.012 0.000 1.238 167 K HN 0.258 nan 8.250 nan 0.000 0.428 168 G N 1.778 110.588 108.800 0.017 0.000 2.225 168 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 168 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 168 G C 0.789 175.669 174.900 -0.034 0.000 0.988 168 G CA 0.232 45.338 45.100 0.010 0.000 0.625 168 G HN 0.508 nan 8.290 nan 0.000 0.527 169 I N 0.792 121.360 120.570 -0.004 0.000 2.270 169 I HA 0.043 4.213 4.170 -0.000 0.000 0.239 169 I C 2.503 178.632 176.117 0.020 0.000 1.080 169 I CA 1.738 63.035 61.300 -0.006 0.000 1.383 169 I CB -1.381 36.690 38.000 0.118 0.000 1.097 169 I HN 0.334 nan 8.210 nan 0.000 0.420 170 E N 0.982 121.265 120.200 0.139 0.000 2.130 170 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 170 E C 2.019 178.684 176.600 0.109 0.000 0.998 170 E CA 1.630 58.163 56.400 0.221 0.000 0.806 170 E CB 0.030 29.859 29.700 0.215 0.000 0.738 170 E HN 0.498 nan 8.360 nan 0.000 0.459 171 E N 0.503 120.729 120.200 0.044 0.000 2.046 171 E HA -0.167 4.182 4.350 -0.000 0.000 0.190 171 E C 1.949 178.513 176.600 -0.059 0.000 0.982 171 E CA 0.522 56.938 56.400 0.027 0.000 0.800 171 E CB -0.217 29.514 29.700 0.051 0.000 0.756 171 E HN 0.104 nan 8.360 nan 0.000 0.449 172 L N 0.080 121.165 121.223 -0.230 0.000 1.997 172 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 172 L C 1.876 178.362 176.870 -0.639 0.000 1.074 172 L CA 1.868 56.307 54.840 -0.668 0.000 0.763 172 L CB -0.568 40.955 42.059 -0.894 0.000 0.890 172 L HN 0.064 nan 8.230 nan 0.000 0.434 173 F N -1.249 118.452 119.950 -0.414 0.000 2.163 173 F HA -0.102 4.424 4.527 -0.001 0.000 0.297 173 F C 2.227 177.943 175.800 -0.139 0.000 1.094 173 F CA 1.386 59.171 58.000 -0.358 0.000 1.290 173 F CB -0.824 37.771 39.000 -0.675 0.000 1.017 173 F HN 0.168 nan 8.300 nan 0.000 0.483 174 L N 0.603 121.890 121.223 0.107 0.000 2.012 174 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 174 L C 1.937 178.833 176.870 0.044 0.000 1.073 174 L CA 2.155 57.056 54.840 0.101 0.000 0.748 174 L CB -1.096 41.025 42.059 0.103 0.000 0.891 174 L HN 0.128 nan 8.230 nan 0.000 0.431 175 D N -1.163 119.249 120.400 0.019 0.000 2.097 175 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 175 D C 2.147 178.448 176.300 0.002 0.000 0.989 175 D CA 1.286 55.312 54.000 0.043 0.000 0.827 175 D CB -0.181 40.710 40.800 0.152 0.000 0.966 175 D HN 0.279 nan 8.370 nan 0.000 0.456 176 L N 0.143 121.318 121.223 -0.080 0.000 2.081 176 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 176 L C 2.134 178.930 176.870 -0.124 0.000 1.080 176 L CA 1.595 56.366 54.840 -0.115 0.000 0.754 176 L CB -0.743 41.193 42.059 -0.205 0.000 0.893 176 L HN 0.273 nan 8.230 nan 0.000 0.433 177 C N -0.808 118.455 119.300 -0.061 0.000 2.466 177 C HA -0.098 4.362 4.460 -0.000 0.000 0.278 177 C C 2.643 177.571 174.990 -0.102 0.000 1.288 177 C CA 0.663 59.641 59.018 -0.068 0.000 1.722 177 C CB -0.723 27.079 27.740 0.103 0.000 2.017 177 C HN 0.506 nan 8.230 nan 0.000 0.488 178 K N 0.496 120.868 120.400 -0.047 0.000 2.057 178 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 178 K C 2.367 178.924 176.600 -0.072 0.000 1.049 178 K CA 1.227 57.487 56.287 -0.044 0.000 0.931 178 K CB -0.193 32.304 32.500 -0.006 0.000 0.714 178 K HN 0.449 nan 8.250 nan 0.000 0.440 179 R N 0.345 120.799 120.500 -0.076 0.000 2.091 179 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 179 R C 2.317 178.531 176.300 -0.144 0.000 1.136 179 R CA 1.599 57.650 56.100 -0.081 0.000 0.959 179 R CB -0.288 29.977 30.300 -0.057 0.000 0.856 179 R HN 0.277 nan 8.270 nan 0.000 0.437 180 M N 0.333 119.760 119.600 -0.288 0.000 2.229 180 M HA -0.043 4.436 4.480 -0.000 0.000 0.264 180 M C 1.148 177.247 176.300 -0.335 0.000 1.063 180 M CA 0.996 56.007 55.300 -0.481 0.000 1.114 180 M CB -0.082 31.863 32.600 -1.091 0.000 1.387 180 M HN 0.025 nan 8.290 nan 0.000 0.420 181 I N 0.000 120.440 120.570 -0.217 0.000 2.984 181 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 181 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 181 I CB 0.000 37.910 38.000 -0.149 0.000 1.214 181 I HN 0.000 nan 8.210 nan 0.000 0.494