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 2zoe_1_A DATA FIRST_RESID 17 DATA SEQUENCE NNVNLADGNY VVNRGDGWIL SRQNQNLGGN ISNNGCTAIV GDLRIRETAT DATA SEQUENCE PYYYPTASFN EEYIKNNVQN VFANFTEASE IPIGFEFSKT APSNKSLYXY DATA SEQUENCE LQYTYIRYEI IKVLQNTVTE RAVLYVPSLG YVKSIEFNSE EQIDKNFYFT DATA SEQUENCE SQDKCILNEK FIYKKIDD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.486 175.510 -0.040 0.000 1.280 17 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 17 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 18 N N 1.032 119.696 118.700 -0.059 0.000 2.513 18 N HA 0.232 4.972 4.740 0.000 0.000 0.268 18 N C -1.104 174.324 175.510 -0.137 0.000 1.180 18 N CA 0.515 53.518 53.050 -0.078 0.000 0.948 18 N CB 0.934 39.380 38.487 -0.068 0.000 1.083 18 N HN -0.053 nan 8.380 nan 0.000 0.455 19 V N 3.851 123.676 119.914 -0.149 0.000 2.524 19 V HA 0.220 4.341 4.120 0.000 0.000 0.297 19 V C -0.272 175.698 176.094 -0.208 0.000 1.035 19 V CA -1.070 61.086 62.300 -0.240 0.000 0.867 19 V CB 1.504 33.181 31.823 -0.243 0.000 1.004 19 V HN 0.589 nan 8.190 nan 0.000 0.426 20 N N 5.888 124.460 118.700 -0.215 0.000 3.050 20 N HA 0.402 5.142 4.740 0.000 0.000 0.289 20 N C -0.767 174.637 175.510 -0.178 0.000 1.209 20 N CA 0.053 53.011 53.050 -0.153 0.000 1.154 20 N CB 0.418 38.839 38.487 -0.110 0.000 1.444 20 N HN 0.605 nan 8.380 nan 0.000 0.529 21 L N -2.475 118.629 121.223 -0.199 0.000 2.568 21 L HA 0.753 5.094 4.340 0.000 0.000 0.257 21 L C 0.064 176.891 176.870 -0.071 0.000 1.024 21 L CA -1.624 53.097 54.840 -0.197 0.000 0.854 21 L CB 0.231 41.996 42.059 -0.491 0.000 1.460 21 L HN -0.023 nan 8.230 nan 0.000 0.409 22 A N -0.530 122.329 122.820 0.066 0.000 2.409 22 A HA 0.385 4.705 4.320 0.000 0.000 0.246 22 A C -0.217 177.491 177.584 0.206 0.000 1.099 22 A CA -0.021 52.096 52.037 0.135 0.000 0.789 22 A CB -0.320 18.773 19.000 0.155 0.000 1.053 22 A HN 0.784 nan 8.150 nan 0.000 0.503 23 D N -0.089 120.401 120.400 0.149 0.000 2.414 23 D HA 0.478 5.118 4.640 0.000 0.000 0.242 23 D C 0.630 177.034 176.300 0.172 0.000 1.129 23 D CA 1.938 56.029 54.000 0.150 0.000 0.885 23 D CB 0.985 41.838 40.800 0.089 0.000 1.198 23 D HN 1.062 nan 8.370 nan 0.000 0.437 24 G N 1.751 110.670 108.800 0.199 0.000 2.346 24 G HA2 -0.053 3.907 3.960 0.000 0.000 0.294 24 G HA3 -0.053 3.907 3.960 0.000 0.000 0.294 24 G C -1.270 173.727 174.900 0.161 0.000 1.294 24 G CA -1.065 44.097 45.100 0.102 0.000 0.962 24 G HN 0.486 nan 8.290 nan 0.000 0.508 25 N N -0.532 118.176 118.700 0.013 0.000 2.473 25 N HA 0.691 5.431 4.740 0.000 0.000 0.291 25 N C -1.421 173.990 175.510 -0.164 0.000 1.083 25 N CA -0.318 52.786 53.050 0.089 0.000 0.951 25 N CB 1.337 39.913 38.487 0.150 0.000 1.164 25 N HN 0.455 nan 8.380 nan 0.000 0.480 26 Y N -0.174 120.135 120.300 0.015 0.000 2.524 26 Y HA 0.460 5.010 4.550 0.000 0.000 0.347 26 Y C -0.470 175.405 175.900 -0.041 0.000 1.005 26 Y CA -0.990 57.122 58.100 0.020 0.000 1.025 26 Y CB 1.370 39.869 38.460 0.065 0.000 1.275 26 Y HN 0.142 nan 8.280 nan 0.000 0.460 27 V N 4.229 124.223 119.914 0.133 0.000 2.427 27 V HA 0.822 4.942 4.120 0.000 0.000 0.286 27 V C -1.295 174.941 176.094 0.236 0.000 1.034 27 V CA -0.539 61.826 62.300 0.108 0.000 0.893 27 V CB 1.433 33.281 31.823 0.042 0.000 0.982 27 V HN 0.634 nan 8.190 nan 0.000 0.452 28 V N 6.834 126.843 119.914 0.158 0.000 2.686 28 V HA 0.594 4.714 4.120 0.000 0.000 0.306 28 V C -0.808 175.230 176.094 -0.095 0.000 1.065 28 V CA -0.787 61.517 62.300 0.007 0.000 0.894 28 V CB 2.147 33.700 31.823 -0.451 0.000 1.004 28 V HN 0.984 nan 8.190 nan 0.000 0.424 29 N N 5.733 124.247 118.700 -0.310 0.000 2.406 29 N HA 0.365 5.105 4.740 0.000 0.000 0.251 29 N C 0.638 175.909 175.510 -0.399 0.000 1.069 29 N CA -0.305 52.373 53.050 -0.620 0.000 0.947 29 N CB 1.135 38.951 38.487 -1.119 0.000 1.111 29 N HN 0.683 nan 8.380 nan 0.000 0.497 30 R N 2.387 122.653 120.500 -0.390 0.000 2.317 30 R HA 0.251 4.591 4.340 0.000 0.000 0.208 30 R C 0.703 177.065 176.300 0.103 0.000 0.914 30 R CA 0.255 56.275 56.100 -0.135 0.000 1.060 30 R CB -0.563 29.608 30.300 -0.213 0.000 1.015 30 R HN 0.808 nan 8.270 nan 0.000 0.498 31 G N 1.024 109.777 108.800 -0.079 0.000 2.541 31 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 31 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 31 G C -1.447 173.509 174.900 0.094 0.000 1.286 31 G CA -0.586 44.531 45.100 0.029 0.000 0.894 31 G HN 0.123 nan 8.290 nan 0.000 0.575 32 D N -0.525 119.906 120.400 0.052 0.000 2.388 32 D HA 0.612 5.252 4.640 0.000 0.000 0.254 32 D C 1.420 177.761 176.300 0.069 0.000 1.111 32 D CA 1.214 55.252 54.000 0.062 0.000 0.993 32 D CB 1.003 41.796 40.800 -0.011 0.000 1.118 32 D HN 2.045 nan 8.370 nan 0.000 0.502 33 G N 0.372 109.199 108.800 0.046 0.000 2.132 33 G HA2 -0.243 3.717 3.960 0.000 0.000 0.234 33 G HA3 -0.243 3.717 3.960 0.000 0.000 0.234 33 G C -0.294 174.532 174.900 -0.123 0.000 0.989 33 G CA -0.013 45.035 45.100 -0.088 0.000 0.676 33 G HN 0.332 nan 8.290 nan 0.000 0.522 34 W N 0.886 122.170 121.300 -0.027 0.000 2.238 34 W HA 0.630 5.290 4.660 0.000 0.000 0.321 34 W C 1.093 177.619 176.519 0.012 0.000 1.293 34 W CA -0.261 57.080 57.345 -0.007 0.000 1.204 34 W CB 0.479 29.999 29.460 0.100 0.000 1.167 34 W HN 0.393 nan 8.180 nan 0.000 0.553 35 I N 1.170 121.802 120.570 0.104 0.000 2.603 35 I HA 0.634 4.804 4.170 0.000 0.000 0.300 35 I C -0.849 175.218 176.117 -0.085 0.000 1.017 35 I CA -1.314 60.024 61.300 0.064 0.000 1.098 35 I CB 1.527 39.535 38.000 0.014 0.000 1.279 35 I HN 0.135 nan 8.210 nan 0.000 0.437 36 L N 3.420 124.541 121.223 -0.171 0.000 2.334 36 L HA 0.451 4.791 4.340 0.000 0.000 0.275 36 L C 0.673 177.395 176.870 -0.247 0.000 1.036 36 L CA -0.801 53.831 54.840 -0.346 0.000 0.807 36 L CB 1.873 43.587 42.059 -0.575 0.000 1.231 36 L HN 0.864 nan 8.230 nan 0.000 0.438 37 S N 1.193 116.736 115.700 -0.261 0.000 2.562 37 S HA 0.217 4.687 4.470 0.000 0.000 0.281 37 S C 0.609 175.024 174.600 -0.308 0.000 1.333 37 S CA -0.469 57.561 58.200 -0.283 0.000 1.052 37 S CB 0.760 63.826 63.200 -0.223 0.000 0.884 37 S HN 0.749 nan 8.310 nan 0.000 0.506 38 R N -0.016 120.186 120.500 -0.497 0.000 3.994 38 R HA -0.222 4.118 4.340 0.000 0.000 0.403 38 R C 0.636 176.853 176.300 -0.139 0.000 1.126 38 R CA 1.770 57.653 56.100 -0.361 0.000 1.143 38 R CB -2.541 27.710 30.300 -0.082 0.000 1.695 38 R HN 0.969 nan 8.270 nan 0.000 0.555 39 Q N -0.956 118.762 119.800 -0.136 0.000 2.157 39 Q HA 0.283 4.623 4.340 0.000 0.000 0.229 39 Q C 0.278 176.269 176.000 -0.015 0.000 0.827 39 Q CA -0.194 55.587 55.803 -0.037 0.000 1.055 39 Q CB 0.433 29.174 28.738 0.004 0.000 1.157 39 Q HN 0.219 nan 8.270 nan 0.000 0.482 40 N N 1.933 120.603 118.700 -0.049 0.000 2.060 40 N HA -0.222 4.518 4.740 0.000 0.000 0.195 40 N C 0.997 176.487 175.510 -0.033 0.000 1.028 40 N CA 1.954 55.014 53.050 0.017 0.000 0.861 40 N CB 0.005 38.460 38.487 -0.054 0.000 1.029 40 N HN 0.396 nan 8.380 nan 0.000 0.428 41 Q N -0.632 119.077 119.800 -0.152 0.000 2.198 41 Q HA 0.265 4.606 4.340 0.000 0.000 0.209 41 Q C 0.465 176.432 176.000 -0.055 0.000 0.848 41 Q CA -0.257 55.435 55.803 -0.186 0.000 0.974 41 Q CB 0.196 28.769 28.738 -0.275 0.000 1.115 41 Q HN 0.457 nan 8.270 nan 0.000 0.494 42 N N 0.359 119.047 118.700 -0.021 0.000 2.205 42 N HA -0.150 4.590 4.740 0.000 0.000 0.186 42 N C 1.224 176.732 175.510 -0.004 0.000 1.015 42 N CA 0.921 53.974 53.050 0.005 0.000 0.862 42 N CB 0.113 38.623 38.487 0.039 0.000 0.986 42 N HN 0.266 nan 8.380 nan 0.000 0.429 43 L N 0.094 121.296 121.223 -0.036 0.000 2.509 43 L HA 0.193 4.533 4.340 0.000 0.000 0.222 43 L C 1.087 177.954 176.870 -0.005 0.000 1.123 43 L CA -0.149 54.661 54.840 -0.050 0.000 0.856 43 L CB -0.389 41.583 42.059 -0.146 0.000 0.985 43 L HN 0.160 nan 8.230 nan 0.000 0.456 44 G N -0.555 108.254 108.800 0.016 0.000 2.710 44 G HA2 0.096 4.056 3.960 0.000 0.000 0.668 44 G HA3 0.096 4.056 3.960 0.000 0.000 0.668 44 G C -0.409 174.537 174.900 0.076 0.000 1.320 44 G CA -0.640 44.488 45.100 0.047 0.000 0.860 44 G HN 0.403 nan 8.290 nan 0.000 0.538 45 G N -0.698 108.172 108.800 0.116 0.000 2.766 45 G HA2 0.763 4.723 3.960 0.000 0.000 0.288 45 G HA3 0.763 4.723 3.960 0.000 0.000 0.288 45 G C -1.079 173.863 174.900 0.070 0.000 1.408 45 G CA 0.245 45.370 45.100 0.042 0.000 0.852 45 G HN 1.177 nan 8.290 nan 0.000 0.487 46 N N -0.410 118.254 118.700 -0.059 0.000 2.260 46 N HA 0.488 5.228 4.740 0.000 0.000 0.293 46 N C -1.559 174.034 175.510 0.138 0.000 1.058 46 N CA -0.428 52.649 53.050 0.045 0.000 0.824 46 N CB 2.269 40.751 38.487 -0.007 0.000 1.551 46 N HN 0.352 nan 8.380 nan 0.000 0.475 47 I N 1.964 122.663 120.570 0.216 0.000 2.465 47 I HA 0.327 4.498 4.170 0.000 0.000 0.291 47 I C -0.004 176.226 176.117 0.188 0.000 1.014 47 I CA -0.388 61.095 61.300 0.305 0.000 1.093 47 I CB 1.899 40.116 38.000 0.361 0.000 1.267 47 I HN 0.589 nan 8.210 nan 0.000 0.431 48 S N 4.456 120.257 115.700 0.168 0.000 2.685 48 S HA 0.795 5.265 4.470 0.000 0.000 0.282 48 S C -1.200 173.426 174.600 0.043 0.000 1.159 48 S CA -0.817 57.435 58.200 0.087 0.000 0.833 48 S CB 2.555 65.794 63.200 0.065 0.000 1.151 48 S HN 0.703 nan 8.310 nan 0.000 0.485 49 N N -0.595 118.112 118.700 0.012 0.000 2.927 49 N HA 0.338 5.078 4.740 0.000 0.000 0.248 49 N C -1.498 174.002 175.510 -0.017 0.000 1.443 49 N CA -0.677 52.358 53.050 -0.024 0.000 0.870 49 N CB -0.497 37.959 38.487 -0.052 0.000 1.444 49 N HN 0.942 nan 8.380 nan 0.000 0.519 50 N N -0.409 118.274 118.700 -0.028 0.000 2.714 50 N HA -0.147 4.593 4.740 0.000 0.000 0.253 50 N C 0.495 175.999 175.510 -0.010 0.000 1.024 50 N CA 0.653 53.690 53.050 -0.021 0.000 0.726 50 N CB -1.386 37.089 38.487 -0.019 0.000 0.908 50 N HN 1.144 nan 8.380 nan 0.000 0.542 51 G N -0.992 107.803 108.800 -0.008 0.000 2.148 51 G HA2 -0.377 3.583 3.960 0.000 0.000 0.254 51 G HA3 -0.377 3.583 3.960 0.000 0.000 0.254 51 G C 0.410 175.312 174.900 0.004 0.000 0.981 51 G CA 0.257 45.355 45.100 -0.002 0.000 0.670 51 G HN 0.733 nan 8.290 nan 0.000 0.528 52 C N 1.628 120.932 119.300 0.006 0.000 2.527 52 C HA 0.662 5.122 4.460 0.000 0.000 0.396 52 C C 1.205 176.205 174.990 0.016 0.000 1.289 52 C CA 0.504 59.529 59.018 0.012 0.000 2.047 52 C CB -0.075 27.674 27.740 0.016 0.000 2.568 52 C HN 0.504 nan 8.230 nan 0.000 0.573 53 T N 5.499 120.063 114.554 0.017 0.000 2.728 53 T HA 0.526 4.876 4.350 0.000 0.000 0.296 53 T C 0.097 174.811 174.700 0.024 0.000 0.940 53 T CA -0.088 62.024 62.100 0.020 0.000 1.013 53 T CB 0.768 69.646 68.868 0.018 0.000 0.912 53 T HN 0.937 nan 8.240 nan 0.000 0.484 54 A N 4.286 127.123 122.820 0.029 0.000 2.305 54 A HA 0.791 5.111 4.320 0.000 0.000 0.322 54 A C -0.404 177.200 177.584 0.033 0.000 1.187 54 A CA -0.673 51.382 52.037 0.031 0.000 0.825 54 A CB 0.251 19.272 19.000 0.034 0.000 1.164 54 A HN 0.831 nan 8.150 nan 0.000 0.498 55 I N 2.240 122.828 120.570 0.030 0.000 2.498 55 I HA 0.534 4.704 4.170 0.000 0.000 0.290 55 I C -0.435 175.700 176.117 0.031 0.000 1.032 55 I CA -0.755 60.566 61.300 0.036 0.000 1.073 55 I CB 2.354 40.366 38.000 0.020 0.000 1.251 55 I HN 0.547 nan 8.210 nan 0.000 0.426 56 V N 2.104 122.050 119.914 0.053 0.000 2.876 56 V HA 1.094 5.214 4.120 0.000 0.000 0.312 56 V C -0.272 175.843 176.094 0.034 0.000 1.085 56 V CA -0.250 62.072 62.300 0.037 0.000 0.945 56 V CB 1.320 33.165 31.823 0.036 0.000 1.017 56 V HN 0.893 nan 8.190 nan 0.000 0.428 57 G N 1.220 109.983 108.800 -0.061 0.000 2.706 57 G HA2 0.683 4.643 3.960 0.000 0.000 0.307 57 G HA3 0.683 4.643 3.960 0.000 0.000 0.307 57 G C -2.263 172.427 174.900 -0.349 0.000 1.307 57 G CA -0.166 44.792 45.100 -0.237 0.000 0.790 57 G HN 0.979 nan 8.290 nan 0.000 0.503 58 D N -0.822 119.213 120.400 -0.609 0.000 2.812 58 D HA 0.235 4.875 4.640 0.000 0.000 0.210 58 D C -1.048 175.022 176.300 -0.384 0.000 1.260 58 D CA -0.409 53.335 54.000 -0.426 0.000 0.817 58 D CB 1.620 42.227 40.800 -0.321 0.000 1.694 58 D HN 0.318 nan 8.370 nan 0.000 0.530 59 L N 4.009 125.145 121.223 -0.145 0.000 2.315 59 L HA 0.411 4.752 4.340 0.000 0.000 0.278 59 L C 0.721 177.596 176.870 0.009 0.000 1.088 59 L CA -0.855 53.948 54.840 -0.060 0.000 0.899 59 L CB 0.219 42.256 42.059 -0.038 0.000 1.277 59 L HN 0.165 nan 8.230 nan 0.000 0.431 60 R N 3.553 124.091 120.500 0.063 0.000 2.449 60 R HA 0.490 4.830 4.340 0.000 0.000 0.296 60 R C -0.267 176.055 176.300 0.036 0.000 1.047 60 R CA -0.048 56.095 56.100 0.072 0.000 1.018 60 R CB 0.261 30.619 30.300 0.098 0.000 0.962 60 R HN 0.628 nan 8.270 nan 0.000 0.428 61 I N -1.674 118.908 120.570 0.020 0.000 3.445 61 I HA 0.453 4.623 4.170 0.000 0.000 0.303 61 I C 0.915 177.036 176.117 0.007 0.000 1.129 61 I CA -1.666 59.644 61.300 0.017 0.000 0.989 61 I CB 1.806 39.818 38.000 0.020 0.000 1.314 61 I HN 0.544 nan 8.210 nan 0.000 0.488 62 R N 0.623 121.131 120.500 0.015 0.000 2.115 62 R HA -0.120 4.220 4.340 0.000 0.000 0.230 62 R C 1.975 178.281 176.300 0.011 0.000 1.111 62 R CA 2.058 58.167 56.100 0.016 0.000 0.976 62 R CB -0.152 30.163 30.300 0.024 0.000 0.870 62 R HN 0.858 nan 8.270 nan 0.000 0.445 63 E N -0.963 119.247 120.200 0.016 0.000 2.274 63 E HA -0.103 4.247 4.350 0.000 0.000 0.194 63 E C 0.909 177.526 176.600 0.027 0.000 0.996 63 E CA 1.491 57.904 56.400 0.021 0.000 0.840 63 E CB 0.149 29.864 29.700 0.026 0.000 0.772 63 E HN 0.326 nan 8.360 nan 0.000 0.491 64 T N -2.561 112.007 114.554 0.023 0.000 3.040 64 T HA 0.505 4.855 4.350 0.000 0.000 0.266 64 T C 0.525 175.187 174.700 -0.063 0.000 1.005 64 T CA -0.096 62.030 62.100 0.044 0.000 0.906 64 T CB 0.963 69.899 68.868 0.113 0.000 1.082 64 T HN 0.222 nan 8.240 nan 0.000 0.531 65 A N 1.577 124.334 122.820 -0.105 0.000 2.644 65 A HA 0.632 4.952 4.320 0.000 0.000 0.343 65 A C 0.041 177.557 177.584 -0.113 0.000 1.324 65 A CA -0.527 51.389 52.037 -0.201 0.000 0.846 65 A CB 0.081 18.979 19.000 -0.171 0.000 1.128 65 A HN 0.282 nan 8.150 nan 0.000 0.484 66 T N 4.686 119.168 114.554 -0.121 0.000 2.767 66 T HA 0.520 4.871 4.350 0.000 0.000 0.288 66 T C -2.593 171.955 174.700 -0.254 0.000 0.963 66 T CA -0.861 61.139 62.100 -0.166 0.000 1.019 66 T CB 1.086 69.817 68.868 -0.229 0.000 0.923 66 T HN 0.398 nan 8.240 nan 0.000 0.468 67 P HA 0.273 nan 4.420 nan 0.000 0.275 67 P C -1.205 175.853 177.300 -0.404 0.000 1.228 67 P CA -0.443 62.500 63.100 -0.262 0.000 0.786 67 P CB 0.344 31.851 31.700 -0.321 0.000 0.927 68 Y N 1.127 121.319 120.300 -0.180 0.000 2.369 68 Y HA 0.358 4.908 4.550 0.000 0.000 0.337 68 Y C -0.075 175.584 175.900 -0.403 0.000 0.961 68 Y CA -0.260 57.704 58.100 -0.227 0.000 1.186 68 Y CB 0.749 39.147 38.460 -0.104 0.000 1.139 68 Y HN 0.308 nan 8.280 nan 0.000 0.494 69 Y N 2.693 122.866 120.300 -0.212 0.000 2.326 69 Y HA 0.322 4.872 4.550 0.000 0.000 0.337 69 Y C -0.835 174.828 175.900 -0.396 0.000 1.023 69 Y CA -0.855 57.135 58.100 -0.184 0.000 1.143 69 Y CB 0.716 39.132 38.460 -0.074 0.000 1.183 69 Y HN 0.500 nan 8.280 nan 0.000 0.485 70 Y N 4.841 125.253 120.300 0.187 0.000 2.919 70 Y HA 0.315 4.865 4.550 0.000 0.000 0.341 70 Y C -2.268 173.711 175.900 0.133 0.000 1.045 70 Y CA -2.465 55.714 58.100 0.131 0.000 1.218 70 Y CB 0.308 38.808 38.460 0.066 0.000 1.137 70 Y HN 0.443 nan 8.280 nan 0.000 0.577 71 P HA 0.320 nan 4.420 nan 0.000 0.282 71 P C -0.127 177.270 177.300 0.161 0.000 1.287 71 P CA -0.281 62.944 63.100 0.208 0.000 0.792 71 P CB 2.114 33.905 31.700 0.152 0.000 1.163 72 T N -2.704 111.929 114.554 0.133 0.000 2.865 72 T HA 0.532 4.882 4.350 0.000 0.000 0.294 72 T C 1.196 175.863 174.700 -0.056 0.000 1.119 72 T CA 0.088 62.213 62.100 0.040 0.000 1.007 72 T CB 0.826 69.716 68.868 0.036 0.000 1.225 72 T HN 0.311 nan 8.240 nan 0.000 0.515 73 A N 1.397 124.151 122.820 -0.109 0.000 1.881 73 A HA -0.118 4.202 4.320 0.000 0.000 0.219 73 A C 2.486 179.939 177.584 -0.219 0.000 1.215 73 A CA 3.408 55.362 52.037 -0.138 0.000 0.648 73 A CB -1.502 17.416 19.000 -0.137 0.000 0.832 73 A HN 1.292 nan 8.150 nan 0.000 0.455 74 S N -1.871 113.578 115.700 -0.419 0.000 2.470 74 S HA 0.200 4.670 4.470 0.000 0.000 0.225 74 S C 0.062 174.323 174.600 -0.564 0.000 1.006 74 S CA 0.044 57.902 58.200 -0.570 0.000 0.934 74 S CB -0.225 62.490 63.200 -0.809 0.000 0.778 74 S HN 0.234 nan 8.310 nan 0.000 0.517 75 F N 4.162 124.015 119.950 -0.161 0.000 2.359 75 F HA 0.523 5.050 4.527 0.000 0.000 0.369 75 F C 0.150 175.960 175.800 0.017 0.000 1.084 75 F CA -2.489 55.433 58.000 -0.130 0.000 1.096 75 F CB -0.029 39.006 39.000 0.059 0.000 1.335 75 F HN 0.168 nan 8.300 nan 0.000 0.457 76 N N 0.803 119.605 118.700 0.170 0.000 2.413 76 N HA 0.160 4.900 4.740 0.000 0.000 0.266 76 N C 0.756 176.354 175.510 0.148 0.000 1.238 76 N CA -0.514 52.609 53.050 0.123 0.000 0.972 76 N CB 0.620 39.137 38.487 0.050 0.000 1.210 76 N HN 0.510 nan 8.380 nan 0.000 0.547 77 E N -0.706 119.493 120.200 -0.001 0.000 2.058 77 E HA -0.262 4.088 4.350 0.000 0.000 0.194 77 E C 1.034 177.562 176.600 -0.120 0.000 0.997 77 E CA 1.470 57.747 56.400 -0.206 0.000 0.801 77 E CB -0.087 29.273 29.700 -0.567 0.000 0.746 77 E HN 0.738 nan 8.360 nan 0.000 0.450 78 E N 0.400 120.566 120.200 -0.056 0.000 2.153 78 E HA -0.213 4.138 4.350 0.000 0.000 0.194 78 E C 1.720 178.367 176.600 0.079 0.000 0.988 78 E CA 1.018 57.417 56.400 -0.002 0.000 0.811 78 E CB -0.288 29.414 29.700 0.002 0.000 0.746 78 E HN 0.362 nan 8.360 nan 0.000 0.466 79 Y N -0.045 120.270 120.300 0.024 0.000 2.263 79 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 79 Y C 1.730 177.661 175.900 0.052 0.000 1.130 79 Y CA 1.343 59.473 58.100 0.049 0.000 1.179 79 Y CB 0.007 38.531 38.460 0.105 0.000 0.998 79 Y HN 0.060 nan 8.280 nan 0.000 0.532 80 I N 0.871 121.579 120.570 0.230 0.000 2.142 80 I HA -0.292 3.878 4.170 0.000 0.000 0.240 80 I C 2.393 178.589 176.117 0.132 0.000 1.078 80 I CA 1.586 62.994 61.300 0.181 0.000 1.343 80 I CB -1.425 36.783 38.000 0.346 0.000 1.046 80 I HN 0.251 nan 8.210 nan 0.000 0.405 81 K N 1.092 121.631 120.400 0.232 0.000 1.991 81 K HA -0.222 4.098 4.320 0.000 0.000 0.212 81 K C 1.913 178.517 176.600 0.006 0.000 1.049 81 K CA 1.883 58.309 56.287 0.232 0.000 0.932 81 K CB -0.061 32.562 32.500 0.205 0.000 0.717 81 K HN 0.251 nan 8.250 nan 0.000 0.441 82 N N 1.091 119.751 118.700 -0.067 0.000 2.166 82 N HA -0.141 4.599 4.740 0.000 0.000 0.186 82 N C 1.446 176.846 175.510 -0.184 0.000 1.019 82 N CA 1.537 54.507 53.050 -0.133 0.000 0.856 82 N CB -0.565 37.844 38.487 -0.131 0.000 0.993 82 N HN 0.310 nan 8.380 nan 0.000 0.426 83 N N -0.200 118.351 118.700 -0.247 0.000 2.300 83 N HA -0.005 4.735 4.740 0.000 0.000 0.179 83 N C 1.734 177.126 175.510 -0.196 0.000 1.016 83 N CA 0.306 53.191 53.050 -0.275 0.000 0.876 83 N CB 0.048 38.286 38.487 -0.415 0.000 0.979 83 N HN -0.047 nan 8.380 nan 0.000 0.432 84 V N 0.965 120.793 119.914 -0.143 0.000 2.307 84 V HA -0.195 3.926 4.120 0.000 0.000 0.245 84 V C 1.940 177.964 176.094 -0.117 0.000 1.045 84 V CA 1.598 63.816 62.300 -0.137 0.000 1.024 84 V CB -0.409 31.244 31.823 -0.283 0.000 0.651 84 V HN 0.372 nan 8.190 nan 0.000 0.449 85 Q N -0.435 119.291 119.800 -0.123 0.000 2.369 85 Q HA -0.115 4.225 4.340 0.000 0.000 0.206 85 Q C 2.133 178.048 176.000 -0.141 0.000 0.963 85 Q CA 0.874 56.589 55.803 -0.146 0.000 0.894 85 Q CB -0.203 28.383 28.738 -0.254 0.000 0.965 85 Q HN 0.690 nan 8.270 nan 0.000 0.475 86 N N -0.009 118.593 118.700 -0.164 0.000 2.250 86 N HA -0.096 4.644 4.740 0.000 0.000 0.181 86 N C 1.539 176.923 175.510 -0.209 0.000 1.017 86 N CA 0.893 53.842 53.050 -0.168 0.000 0.866 86 N CB 0.428 38.812 38.487 -0.171 0.000 0.985 86 N HN 0.044 nan 8.380 nan 0.000 0.429 87 V N 0.410 120.136 119.914 -0.313 0.000 2.492 87 V HA 0.117 4.237 4.120 0.000 0.000 0.241 87 V C 0.738 176.491 176.094 -0.568 0.000 1.041 87 V CA 0.924 62.901 62.300 -0.538 0.000 1.057 87 V CB -0.302 31.002 31.823 -0.867 0.000 0.711 87 V HN 0.037 nan 8.190 nan 0.000 0.468 88 F N -0.280 119.640 119.950 -0.051 0.000 2.590 88 F HA 0.738 5.265 4.527 0.000 0.000 0.379 88 F C 0.844 176.649 175.800 0.008 0.000 1.154 88 F CA -1.069 56.939 58.000 0.013 0.000 1.136 88 F CB -0.263 38.791 39.000 0.089 0.000 1.601 88 F HN -0.077 nan 8.300 nan 0.000 0.504 89 A N 0.949 123.957 122.820 0.314 0.000 2.477 89 A HA 0.138 4.458 4.320 0.000 0.000 0.246 89 A C 0.084 177.747 177.584 0.131 0.000 1.078 89 A CA -0.320 51.833 52.037 0.193 0.000 0.770 89 A CB -0.433 18.700 19.000 0.222 0.000 1.011 89 A HN 0.605 nan 8.150 nan 0.000 0.494 90 N N 2.729 121.444 118.700 0.025 0.000 2.421 90 N HA 0.094 4.834 4.740 0.000 0.000 0.260 90 N C 0.481 175.945 175.510 -0.076 0.000 1.173 90 N CA -0.305 52.680 53.050 -0.108 0.000 0.960 90 N CB -0.224 38.191 38.487 -0.119 0.000 1.273 90 N HN 0.582 nan 8.380 nan 0.000 0.497 91 F N 1.543 121.502 119.950 0.016 0.000 2.558 91 F HA 0.128 4.655 4.527 0.000 0.000 0.298 91 F C 1.623 177.435 175.800 0.019 0.000 1.119 91 F CA 0.089 58.106 58.000 0.029 0.000 1.451 91 F CB -0.675 38.352 39.000 0.045 0.000 1.091 91 F HN 0.137 nan 8.300 nan 0.000 0.563 92 T N 0.426 114.752 114.554 -0.379 0.000 2.770 92 T HA -0.121 4.229 4.350 0.000 0.000 0.263 92 T C 1.640 176.295 174.700 -0.075 0.000 1.039 92 T CA 1.705 63.696 62.100 -0.182 0.000 1.142 92 T CB -0.264 68.427 68.868 -0.295 0.000 0.868 92 T HN 0.409 nan 8.240 nan 0.000 0.435 93 E N 1.199 121.340 120.200 -0.098 0.000 2.106 93 E HA -0.029 4.321 4.350 0.000 0.000 0.192 93 E C 2.504 179.101 176.600 -0.006 0.000 0.984 93 E CA 0.921 57.292 56.400 -0.047 0.000 0.806 93 E CB -0.184 29.483 29.700 -0.055 0.000 0.750 93 E HN 0.457 nan 8.360 nan 0.000 0.458 94 A N 1.430 124.261 122.820 0.018 0.000 1.969 94 A HA -0.161 4.159 4.320 0.000 0.000 0.218 94 A C 2.289 179.906 177.584 0.054 0.000 1.169 94 A CA 1.583 53.648 52.037 0.047 0.000 0.635 94 A CB -0.501 18.547 19.000 0.081 0.000 0.810 94 A HN 0.312 nan 8.150 nan 0.000 0.445 95 S N 0.062 115.802 115.700 0.067 0.000 2.447 95 S HA -0.143 4.327 4.470 0.000 0.000 0.233 95 S C 1.327 175.950 174.600 0.038 0.000 1.006 95 S CA 1.276 59.515 58.200 0.064 0.000 0.957 95 S CB -0.414 62.840 63.200 0.090 0.000 0.773 95 S HN 0.681 nan 8.310 nan 0.000 0.507 96 E N 0.441 120.657 120.200 0.027 0.000 2.418 96 E HA 0.208 4.558 4.350 0.000 0.000 0.197 96 E C -0.162 176.448 176.600 0.017 0.000 1.026 96 E CA 0.367 56.777 56.400 0.017 0.000 0.862 96 E CB -0.025 29.680 29.700 0.008 0.000 0.799 96 E HN 0.615 nan 8.360 nan 0.000 0.518 97 I N 2.190 122.773 120.570 0.022 0.000 2.382 97 I HA 0.226 4.396 4.170 0.000 0.000 0.285 97 I C -2.380 173.753 176.117 0.026 0.000 1.007 97 I CA -2.587 58.726 61.300 0.021 0.000 1.142 97 I CB 1.403 39.415 38.000 0.020 0.000 1.289 97 I HN -0.267 nan 8.210 nan 0.000 0.453 98 P HA 0.255 nan 4.420 nan 0.000 0.265 98 P C -0.722 176.597 177.300 0.032 0.000 1.193 98 P CA 0.232 63.347 63.100 0.026 0.000 0.765 98 P CB 0.696 32.407 31.700 0.017 0.000 0.823 99 I N 1.553 122.151 120.570 0.047 0.000 2.619 99 I HA 0.476 4.646 4.170 0.000 0.000 0.292 99 I C 0.367 176.534 176.117 0.083 0.000 1.100 99 I CA -0.568 60.769 61.300 0.063 0.000 1.043 99 I CB 2.485 40.531 38.000 0.077 0.000 1.239 99 I HN 0.369 nan 8.210 nan 0.000 0.420 100 G N 5.010 113.844 108.800 0.057 0.000 2.400 100 G HA2 0.742 4.702 3.960 0.000 0.000 0.333 100 G HA3 0.742 4.702 3.960 0.000 0.000 0.333 100 G C -1.313 173.641 174.900 0.089 0.000 1.143 100 G CA -0.343 44.758 45.100 0.001 0.000 0.914 100 G HN 0.498 nan 8.290 nan 0.000 0.480 101 F N -0.361 119.568 119.950 -0.035 0.000 2.601 101 F HA 0.830 5.357 4.527 0.000 0.000 0.309 101 F C -0.526 175.199 175.800 -0.125 0.000 1.089 101 F CA -1.318 56.617 58.000 -0.107 0.000 0.940 101 F CB 1.904 40.840 39.000 -0.106 0.000 1.273 101 F HN 0.695 nan 8.300 nan 0.000 0.450 102 E N 1.561 121.682 120.200 -0.132 0.000 2.413 102 E HA 0.643 4.993 4.350 0.000 0.000 0.277 102 E C -2.276 174.139 176.600 -0.309 0.000 0.958 102 E CA -0.889 55.418 56.400 -0.155 0.000 0.779 102 E CB 2.754 32.390 29.700 -0.108 0.000 1.278 102 E HN 0.540 nan 8.360 nan 0.000 0.456 103 F N 0.889 120.875 119.950 0.060 0.000 2.546 103 F HA 0.573 5.100 4.527 0.000 0.000 0.320 103 F C -0.033 175.770 175.800 0.004 0.000 1.076 103 F CA -0.449 57.572 58.000 0.036 0.000 0.928 103 F CB 2.515 41.528 39.000 0.021 0.000 1.189 103 F HN 0.642 nan 8.300 nan 0.000 0.465 104 S N 2.055 117.868 115.700 0.188 0.000 2.569 104 S HA 0.805 5.275 4.470 0.000 0.000 0.280 104 S C -1.321 173.331 174.600 0.086 0.000 1.111 104 S CA -0.886 57.376 58.200 0.103 0.000 0.887 104 S CB 2.480 65.715 63.200 0.057 0.000 1.095 104 S HN 0.738 nan 8.310 nan 0.000 0.476 105 K N 0.728 121.160 120.400 0.054 0.000 2.542 105 K HA 0.480 4.800 4.320 0.000 0.000 0.259 105 K C -1.447 175.171 176.600 0.029 0.000 0.932 105 K CA -0.387 55.922 56.287 0.037 0.000 0.820 105 K CB 2.192 34.706 32.500 0.024 0.000 1.345 105 K HN 0.748 nan 8.250 nan 0.000 0.432 106 T N 2.137 116.705 114.554 0.023 0.000 2.771 106 T HA 0.366 4.716 4.350 0.000 0.000 0.291 106 T C -0.155 174.555 174.700 0.016 0.000 0.954 106 T CA -0.399 61.712 62.100 0.018 0.000 1.045 106 T CB 1.163 70.040 68.868 0.014 0.000 0.917 106 T HN 0.629 nan 8.240 nan 0.000 0.484 107 A N 6.506 129.335 122.820 0.016 0.000 2.462 107 A HA 0.483 4.803 4.320 0.000 0.000 0.243 107 A C -1.886 175.697 177.584 -0.001 0.000 1.076 107 A CA -1.159 50.884 52.037 0.011 0.000 0.773 107 A CB -0.230 18.776 19.000 0.011 0.000 1.010 107 A HN 0.526 nan 8.150 nan 0.000 0.493 108 P HA 0.159 nan 4.420 nan 0.000 0.274 108 P C -0.163 177.123 177.300 -0.023 0.000 1.246 108 P CA -0.265 62.826 63.100 -0.015 0.000 0.795 108 P CB 0.556 32.244 31.700 -0.019 0.000 1.006 109 S N -0.112 115.576 115.700 -0.020 0.000 2.531 109 S HA 0.121 4.591 4.470 0.000 0.000 0.279 109 S C 0.391 174.972 174.600 -0.032 0.000 1.305 109 S CA -0.214 57.972 58.200 -0.022 0.000 1.058 109 S CB -0.947 62.243 63.200 -0.016 0.000 0.899 109 S HN 0.569 nan 8.310 nan 0.000 0.493 110 N N 0.292 118.970 118.700 -0.037 0.000 2.753 110 N HA -0.183 4.557 4.740 0.000 0.000 0.251 110 N C -0.800 174.670 175.510 -0.067 0.000 1.097 110 N CA 1.266 54.289 53.050 -0.045 0.000 0.786 110 N CB -1.125 37.341 38.487 -0.035 0.000 1.137 110 N HN 0.747 nan 8.380 nan 0.000 0.566 111 K N -0.451 119.901 120.400 -0.080 0.000 2.509 111 K HA 0.599 4.919 4.320 0.000 0.000 0.266 111 K C -0.941 175.561 176.600 -0.164 0.000 0.987 111 K CA -0.720 55.492 56.287 -0.123 0.000 0.868 111 K CB 1.940 34.383 32.500 -0.094 0.000 1.421 111 K HN -0.086 nan 8.250 nan 0.000 0.444 112 S N 1.003 116.520 115.700 -0.305 0.000 2.565 112 S HA 0.499 4.969 4.470 0.000 0.000 0.290 112 S C -1.212 173.253 174.600 -0.225 0.000 1.150 112 S CA -0.738 57.226 58.200 -0.394 0.000 1.058 112 S CB 1.001 63.652 63.200 -0.915 0.000 1.032 112 S HN 0.393 nan 8.310 nan 0.000 0.510 113 L N 3.215 124.459 121.223 0.036 0.000 2.333 113 L HA 0.624 4.964 4.340 0.000 0.000 0.280 113 L C -1.082 176.066 176.870 0.464 0.000 1.004 113 L CA -0.445 54.525 54.840 0.216 0.000 0.820 113 L CB 0.992 43.116 42.059 0.108 0.000 1.247 113 L HN 0.719 nan 8.230 nan 0.000 0.416 117 L N 4.451 125.678 121.223 0.008 0.000 2.334 117 L HA 0.761 5.101 4.340 0.000 0.000 0.276 117 L C -0.989 175.890 176.870 0.016 0.000 1.014 117 L CA -0.395 54.410 54.840 -0.059 0.000 0.815 117 L CB 1.949 44.008 42.059 -0.000 0.000 1.268 117 L HN 0.898 nan 8.230 nan 0.000 0.428 118 Q N 2.500 122.293 119.800 -0.011 0.000 2.418 118 Q HA 0.422 4.762 4.340 0.000 0.000 0.282 118 Q C -1.661 174.372 176.000 0.054 0.000 1.044 118 Q CA -0.942 54.862 55.803 0.002 0.000 0.813 118 Q CB 1.287 30.099 28.738 0.122 0.000 1.428 118 Q HN 0.434 nan 8.270 nan 0.000 0.402 119 Y N 1.322 121.712 120.300 0.149 0.000 2.397 119 Y HA 0.255 4.805 4.550 0.000 0.000 0.335 119 Y C 0.954 176.808 175.900 -0.077 0.000 1.213 119 Y CA 0.273 58.365 58.100 -0.014 0.000 1.391 119 Y CB 0.987 39.368 38.460 -0.132 0.000 1.293 119 Y HN 0.726 nan 8.280 nan 0.000 0.557 120 T N -0.549 113.963 114.554 -0.071 0.000 2.948 120 T HA 0.754 5.104 4.350 0.000 0.000 0.285 120 T C -1.249 173.261 174.700 -0.316 0.000 1.019 120 T CA -0.821 61.250 62.100 -0.048 0.000 1.013 120 T CB 1.247 70.084 68.868 -0.052 0.000 1.117 120 T HN 0.434 nan 8.240 nan 0.000 0.533 121 Y N -0.827 119.526 120.300 0.087 0.000 2.562 121 Y HA 0.513 5.063 4.550 0.000 0.000 0.345 121 Y C -0.169 175.797 175.900 0.109 0.000 1.045 121 Y CA -1.647 56.513 58.100 0.100 0.000 1.028 121 Y CB 1.598 40.143 38.460 0.143 0.000 1.297 121 Y HN 0.484 nan 8.280 nan 0.000 0.463 122 I N 2.666 123.315 120.570 0.132 0.000 2.371 122 I HA 0.259 4.429 4.170 0.000 0.000 0.290 122 I C 0.173 176.114 176.117 -0.294 0.000 1.028 122 I CA -0.251 60.970 61.300 -0.132 0.000 1.345 122 I CB 1.074 38.869 38.000 -0.342 0.000 1.407 122 I HN 0.575 nan 8.210 nan 0.000 0.501 123 R N 6.328 126.496 120.500 -0.553 0.000 2.265 123 R HA 0.393 4.733 4.340 0.000 0.000 0.319 123 R C -1.698 174.073 176.300 -0.881 0.000 1.006 123 R CA -0.348 55.225 56.100 -0.878 0.000 0.880 123 R CB 0.785 30.105 30.300 -1.633 0.000 1.077 123 R HN 0.381 nan 8.270 nan 0.000 0.454 124 Y N 1.761 121.763 120.300 -0.496 0.000 2.429 124 Y HA 0.352 4.902 4.550 0.000 0.000 0.342 124 Y C -0.153 175.544 175.900 -0.338 0.000 1.004 124 Y CA -0.724 57.159 58.100 -0.363 0.000 1.075 124 Y CB 2.219 40.537 38.460 -0.236 0.000 1.214 124 Y HN 0.521 nan 8.280 nan 0.000 0.455 125 E N 2.672 122.818 120.200 -0.090 0.000 2.288 125 E HA 0.605 4.955 4.350 0.000 0.000 0.268 125 E C -1.352 175.226 176.600 -0.037 0.000 0.885 125 E CA -0.797 55.549 56.400 -0.090 0.000 0.767 125 E CB 2.740 32.364 29.700 -0.127 0.000 1.220 125 E HN 0.457 nan 8.360 nan 0.000 0.427 126 I N 4.087 124.633 120.570 -0.039 0.000 2.410 126 I HA 0.366 4.536 4.170 0.000 0.000 0.286 126 I C -0.377 175.680 176.117 -0.101 0.000 1.009 126 I CA -0.687 60.518 61.300 -0.159 0.000 1.111 126 I CB 0.841 38.631 38.000 -0.349 0.000 1.262 126 I HN 0.398 nan 8.210 nan 0.000 0.443 127 I N 3.194 123.773 120.570 0.015 0.000 2.530 127 I HA 0.576 4.746 4.170 0.000 0.000 0.297 127 I C -0.659 175.647 176.117 0.316 0.000 1.011 127 I CA -0.809 60.612 61.300 0.202 0.000 1.107 127 I CB 1.980 40.082 38.000 0.169 0.000 1.285 127 I HN 0.487 nan 8.210 nan 0.000 0.436 128 K N 5.529 126.177 120.400 0.414 0.000 2.159 128 K HA 0.722 5.043 4.320 0.000 0.000 0.266 128 K C -1.086 175.654 176.600 0.233 0.000 0.975 128 K CA -0.684 55.821 56.287 0.363 0.000 0.865 128 K CB 1.918 34.615 32.500 0.328 0.000 1.087 128 K HN 0.721 nan 8.250 nan 0.000 0.446 129 V N 1.559 121.603 119.914 0.217 0.000 2.760 129 V HA 0.473 4.593 4.120 0.000 0.000 0.309 129 V C -0.973 175.189 176.094 0.113 0.000 1.077 129 V CA -1.023 61.360 62.300 0.139 0.000 0.910 129 V CB 1.584 33.469 31.823 0.104 0.000 1.008 129 V HN 0.662 nan 8.190 nan 0.000 0.424 130 L N 3.661 124.926 121.223 0.069 0.000 2.956 130 L HA 0.519 4.859 4.340 0.000 0.000 0.232 130 L C 0.941 177.831 176.870 0.034 0.000 1.291 130 L CA 0.391 55.262 54.840 0.052 0.000 1.122 130 L CB 0.035 42.117 42.059 0.038 0.000 1.461 130 L HN 1.060 nan 8.230 nan 0.000 0.470 131 Q N 0.639 120.457 119.800 0.030 0.000 2.284 131 Q HA -0.313 4.027 4.340 0.000 0.000 0.205 131 Q C 0.672 176.667 176.000 -0.008 0.000 0.682 131 Q CA 2.150 57.958 55.803 0.009 0.000 1.401 131 Q CB -1.203 27.547 28.738 0.020 0.000 1.643 131 Q HN 0.814 nan 8.270 nan 0.000 0.717 132 N N -3.294 115.400 118.700 -0.010 0.000 2.372 132 N HA 0.126 4.866 4.740 0.000 0.000 0.242 132 N C -0.050 175.444 175.510 -0.027 0.000 1.124 132 N CA 0.550 53.589 53.050 -0.019 0.000 0.824 132 N CB 1.045 39.526 38.487 -0.010 0.000 1.468 132 N HN 0.264 nan 8.380 nan 0.000 0.470 133 T N -0.414 114.132 114.554 -0.014 0.000 2.792 133 T HA 0.394 4.744 4.350 0.000 0.000 0.303 133 T C -0.581 174.127 174.700 0.013 0.000 1.310 133 T CA -0.844 61.250 62.100 -0.009 0.000 1.007 133 T CB 2.157 71.024 68.868 -0.002 0.000 1.335 133 T HN 0.115 nan 8.240 nan 0.000 0.504 134 V N 0.289 120.218 119.914 0.024 0.000 2.439 134 V HA 0.370 4.490 4.120 0.000 0.000 0.271 134 V C 0.985 177.117 176.094 0.064 0.000 1.040 134 V CA 0.130 62.467 62.300 0.061 0.000 1.002 134 V CB -0.063 31.809 31.823 0.081 0.000 1.000 134 V HN 1.031 nan 8.190 nan 0.000 0.477 135 T N 3.510 118.110 114.554 0.078 0.000 2.894 135 T HA 0.062 4.413 4.350 0.000 0.000 0.258 135 T C 0.632 175.370 174.700 0.063 0.000 1.043 135 T CA 1.473 63.608 62.100 0.060 0.000 1.141 135 T CB 0.051 68.952 68.868 0.055 0.000 0.873 135 T HN 0.894 nan 8.240 nan 0.000 0.449 136 E N 0.136 120.402 120.200 0.110 0.000 2.369 136 E HA 0.611 4.961 4.350 0.000 0.000 0.270 136 E C -1.084 175.651 176.600 0.224 0.000 0.909 136 E CA -0.925 55.547 56.400 0.121 0.000 0.775 136 E CB 1.753 31.478 29.700 0.042 0.000 1.270 136 E HN -0.017 nan 8.360 nan 0.000 0.445 137 R N 2.068 122.697 120.500 0.216 0.000 2.542 137 R HA 0.538 4.878 4.340 0.000 0.000 0.284 137 R C -2.010 174.421 176.300 0.218 0.000 1.167 137 R CA -0.314 55.916 56.100 0.217 0.000 1.000 137 R CB 1.335 31.705 30.300 0.116 0.000 1.229 137 R HN 0.490 nan 8.270 nan 0.000 0.416 138 A N 3.316 126.308 122.820 0.286 0.000 2.306 138 A HA 0.740 5.061 4.320 0.000 0.000 0.330 138 A C -0.845 176.804 177.584 0.108 0.000 1.146 138 A CA -0.556 51.623 52.037 0.237 0.000 0.827 138 A CB 1.697 20.905 19.000 0.348 0.000 1.178 138 A HN 0.369 nan 8.150 nan 0.000 0.490 139 V N 1.869 121.836 119.914 0.089 0.000 2.656 139 V HA 0.569 4.689 4.120 0.000 0.000 0.307 139 V C -0.978 175.074 176.094 -0.070 0.000 1.051 139 V CA -0.516 61.738 62.300 -0.077 0.000 0.893 139 V CB 1.506 33.210 31.823 -0.198 0.000 0.999 139 V HN 0.846 nan 8.190 nan 0.000 0.426 140 L N 4.856 125.937 121.223 -0.238 0.000 2.381 140 L HA 0.626 4.966 4.340 0.000 0.000 0.274 140 L C -1.531 175.095 176.870 -0.406 0.000 0.988 140 L CA -0.214 54.444 54.840 -0.303 0.000 0.824 140 L CB 1.613 43.514 42.059 -0.262 0.000 1.263 140 L HN 0.581 nan 8.230 nan 0.000 0.410 141 Y N 4.480 124.681 120.300 -0.164 0.000 2.342 141 Y HA 0.579 5.129 4.550 0.000 0.000 0.338 141 Y C -0.124 175.742 175.900 -0.056 0.000 0.965 141 Y CA -0.885 57.146 58.100 -0.115 0.000 1.159 141 Y CB 1.815 40.165 38.460 -0.183 0.000 1.157 141 Y HN 0.316 nan 8.280 nan 0.000 0.486 142 V N 6.496 126.470 119.914 0.101 0.000 2.394 142 V HA 0.290 4.410 4.120 0.000 0.000 0.282 142 V C -2.236 173.929 176.094 0.119 0.000 1.031 142 V CA -2.584 59.676 62.300 -0.065 0.000 0.881 142 V CB 1.312 33.001 31.823 -0.224 0.000 0.982 142 V HN 0.571 nan 8.190 nan 0.000 0.451 143 P HA 0.069 nan 4.420 nan 0.000 0.263 143 P C 0.338 177.516 177.300 -0.204 0.000 1.195 143 P CA 0.681 63.607 63.100 -0.291 0.000 0.762 143 P CB 0.951 32.478 31.700 -0.288 0.000 0.799 144 S N 3.232 118.772 115.700 -0.267 0.000 3.049 144 S HA 0.361 4.831 4.470 0.000 0.000 0.182 144 S C 0.500 174.981 174.600 -0.199 0.000 0.725 144 S CA 0.274 58.383 58.200 -0.152 0.000 0.811 144 S CB -0.222 62.917 63.200 -0.103 0.000 0.801 144 S HN 0.284 nan 8.310 nan 0.000 0.627 145 L N -1.366 119.674 121.223 -0.306 0.000 3.091 145 L HA 0.673 5.013 4.340 0.000 0.000 0.230 145 L C 0.163 176.610 176.870 -0.705 0.000 1.556 145 L CA -0.577 53.887 54.840 -0.627 0.000 1.607 145 L CB 0.990 42.701 42.059 -0.579 0.000 1.757 145 L HN 0.525 nan 8.230 nan 0.000 0.515 146 G N -1.445 106.788 108.800 -0.945 0.000 2.725 146 G HA2 0.565 4.525 3.960 0.000 0.000 0.288 146 G HA3 0.565 4.525 3.960 0.000 0.000 0.288 146 G C -2.617 172.384 174.900 0.168 0.000 1.399 146 G CA -0.225 44.729 45.100 -0.243 0.000 0.859 146 G HN 0.337 nan 8.290 nan 0.000 0.479 147 Y N 0.194 120.477 120.300 -0.028 0.000 2.442 147 Y HA 0.557 5.107 4.550 0.000 0.000 0.330 147 Y C -0.855 174.755 175.900 -0.483 0.000 1.100 147 Y CA -1.288 56.636 58.100 -0.294 0.000 1.034 147 Y CB 1.896 40.237 38.460 -0.199 0.000 1.285 147 Y HN 0.875 nan 8.280 nan 0.000 0.440 148 V N 3.248 122.400 119.914 -1.270 0.000 2.513 148 V HA 0.678 4.799 4.120 0.000 0.000 0.299 148 V C -0.964 174.349 176.094 -1.303 0.000 1.035 148 V CA -0.978 60.642 62.300 -1.134 0.000 0.889 148 V CB 1.516 32.807 31.823 -0.886 0.000 0.988 148 V HN 0.748 nan 8.190 nan 0.000 0.440 149 K N 3.317 122.967 120.400 -1.249 0.000 2.164 149 K HA 0.708 5.028 4.320 0.000 0.000 0.258 149 K C -0.187 176.127 176.600 -0.477 0.000 0.951 149 K CA -0.280 55.470 56.287 -0.895 0.000 0.844 149 K CB 2.089 33.939 32.500 -1.084 0.000 1.099 149 K HN 1.031 nan 8.250 nan 0.000 0.435 150 S N 1.696 117.333 115.700 -0.104 0.000 2.599 150 S HA 0.782 5.252 4.470 0.000 0.000 0.294 150 S C -0.773 173.936 174.600 0.183 0.000 1.094 150 S CA -0.856 57.381 58.200 0.063 0.000 0.931 150 S CB 1.517 64.696 63.200 -0.035 0.000 1.093 150 S HN 0.583 nan 8.310 nan 0.000 0.488 151 I N 0.296 120.943 120.570 0.129 0.000 2.775 151 I HA 0.428 4.598 4.170 0.000 0.000 0.295 151 I C -1.292 174.895 176.117 0.116 0.000 1.287 151 I CA -0.321 60.943 61.300 -0.059 0.000 1.029 151 I CB 2.238 39.878 38.000 -0.601 0.000 1.282 151 I HN 0.888 nan 8.210 nan 0.000 0.426 152 E N 6.122 126.362 120.200 0.066 0.000 2.331 152 E HA 0.565 4.915 4.350 0.000 0.000 0.272 152 E C -1.421 175.284 176.600 0.174 0.000 1.036 152 E CA -0.198 56.264 56.400 0.104 0.000 0.864 152 E CB 1.257 30.966 29.700 0.015 0.000 1.035 152 E HN 0.407 nan 8.360 nan 0.000 0.408 153 F N 0.341 120.279 119.950 -0.019 0.000 2.711 153 F HA 0.565 5.092 4.527 0.000 0.000 0.313 153 F C -1.361 174.432 175.800 -0.012 0.000 1.141 153 F CA -1.193 56.790 58.000 -0.028 0.000 0.941 153 F CB 1.158 40.142 39.000 -0.026 0.000 1.349 153 F HN 0.433 nan 8.300 nan 0.000 0.464 154 N N -1.333 117.393 118.700 0.044 0.000 2.697 154 N HA 0.390 5.130 4.740 0.000 0.000 0.272 154 N C -0.093 175.532 175.510 0.192 0.000 1.381 154 N CA -0.346 52.680 53.050 -0.040 0.000 0.797 154 N CB 1.470 39.924 38.487 -0.056 0.000 1.523 154 N HN 0.696 nan 8.380 nan 0.000 0.518 155 S N -0.853 114.920 115.700 0.122 0.000 2.419 155 S HA -0.161 4.310 4.470 0.000 0.000 0.233 155 S C 0.777 175.430 174.600 0.087 0.000 1.016 155 S CA 1.130 59.411 58.200 0.135 0.000 0.974 155 S CB -0.539 62.708 63.200 0.079 0.000 0.786 155 S HN 0.667 nan 8.310 nan 0.000 0.492 156 E N 1.223 121.459 120.200 0.061 0.000 2.442 156 E HA 0.203 4.553 4.350 0.000 0.000 0.195 156 E C 0.568 177.192 176.600 0.040 0.000 1.030 156 E CA 0.108 56.530 56.400 0.038 0.000 0.869 156 E CB 0.053 29.765 29.700 0.021 0.000 0.857 156 E HN 0.738 nan 8.360 nan 0.000 0.505 157 E N 1.793 122.029 120.200 0.061 0.000 2.223 157 E HA 0.004 4.354 4.350 0.000 0.000 0.282 157 E C -0.423 176.202 176.600 0.042 0.000 1.046 157 E CA -0.415 56.015 56.400 0.050 0.000 0.857 157 E CB 0.452 30.192 29.700 0.066 0.000 1.055 157 E HN -0.050 nan 8.360 nan 0.000 0.409 158 Q N 2.954 122.768 119.800 0.023 0.000 2.293 158 Q HA 0.340 4.680 4.340 0.000 0.000 0.251 158 Q C -0.475 175.530 176.000 0.007 0.000 0.930 158 Q CA -0.434 55.382 55.803 0.021 0.000 0.893 158 Q CB 1.550 30.298 28.738 0.017 0.000 1.215 158 Q HN 0.529 nan 8.270 nan 0.000 0.425 159 I N 1.157 121.735 120.570 0.012 0.000 2.828 159 I HA 0.196 4.366 4.170 0.000 0.000 0.302 159 I C -1.007 175.104 176.117 -0.009 0.000 1.101 159 I CA -0.872 60.401 61.300 -0.046 0.000 1.031 159 I CB 1.886 39.783 38.000 -0.173 0.000 1.231 159 I HN 0.420 nan 8.210 nan 0.000 0.427 160 D N 4.942 125.326 120.400 -0.028 0.000 2.648 160 D HA -0.088 4.553 4.640 0.000 0.000 0.229 160 D C 1.058 177.407 176.300 0.082 0.000 1.119 160 D CA 0.453 54.471 54.000 0.030 0.000 0.850 160 D CB 0.690 41.513 40.800 0.039 0.000 1.169 160 D HN 0.504 nan 8.370 nan 0.000 0.489 161 K N 3.050 123.524 120.400 0.122 0.000 2.074 161 K HA -0.265 4.055 4.320 0.000 0.000 0.209 161 K C 1.260 177.994 176.600 0.223 0.000 1.048 161 K CA 1.728 58.126 56.287 0.184 0.000 0.926 161 K CB 0.007 32.570 32.500 0.105 0.000 0.713 161 K HN 0.455 nan 8.250 nan 0.000 0.444 162 N N -0.068 118.737 118.700 0.174 0.000 2.520 162 N HA -0.169 4.571 4.740 0.000 0.000 0.185 162 N C 1.528 177.142 175.510 0.174 0.000 1.068 162 N CA 0.808 53.968 53.050 0.183 0.000 0.911 162 N CB -0.544 38.021 38.487 0.130 0.000 0.961 162 N HN 0.258 nan 8.380 nan 0.000 0.446 163 F N 0.365 120.310 119.950 -0.009 0.000 2.186 163 F HA -0.053 4.474 4.527 0.000 0.000 0.299 163 F C 1.098 176.938 175.800 0.067 0.000 1.090 163 F CA 1.135 59.097 58.000 -0.064 0.000 1.307 163 F CB -0.114 38.719 39.000 -0.279 0.000 1.019 163 F HN -0.054 nan 8.300 nan 0.000 0.489 164 Y N -1.676 118.728 120.300 0.173 0.000 2.523 164 Y HA 0.173 4.723 4.550 0.000 0.000 0.279 164 Y C -0.182 175.748 175.900 0.050 0.000 1.139 164 Y CA 0.060 58.160 58.100 0.001 0.000 1.296 164 Y CB -0.138 38.363 38.460 0.069 0.000 1.045 164 Y HN 0.006 nan 8.280 nan 0.000 0.538 165 F N -0.330 119.674 119.950 0.089 0.000 2.607 165 F HA 0.463 4.990 4.527 0.000 0.000 0.322 165 F C -0.807 175.017 175.800 0.040 0.000 1.176 165 F CA -0.906 57.126 58.000 0.052 0.000 0.977 165 F CB 1.325 40.363 39.000 0.063 0.000 1.242 165 F HN -0.413 nan 8.300 nan 0.000 0.465 166 T N 3.650 117.921 114.554 -0.471 0.000 2.756 166 T HA 0.232 4.582 4.350 0.000 0.000 0.290 166 T C 0.791 175.156 174.700 -0.558 0.000 0.985 166 T CA -0.094 61.806 62.100 -0.333 0.000 0.955 166 T CB 1.365 70.103 68.868 -0.217 0.000 0.930 166 T HN 0.638 nan 8.240 nan 0.000 0.451 167 S N 2.682 118.238 115.700 -0.240 0.000 2.478 167 S HA 0.084 4.554 4.470 0.000 0.000 0.222 167 S C 0.633 175.176 174.600 -0.094 0.000 1.008 167 S CA -0.174 57.955 58.200 -0.119 0.000 0.928 167 S CB 0.090 63.383 63.200 0.154 0.000 0.781 167 S HN 0.720 nan 8.310 nan 0.000 0.518 168 Q N 0.873 120.623 119.800 -0.084 0.000 2.372 168 Q HA 0.335 4.675 4.340 0.000 0.000 0.273 168 Q C -1.913 174.054 176.000 -0.054 0.000 1.078 168 Q CA -0.828 54.943 55.803 -0.054 0.000 0.806 168 Q CB 1.365 30.096 28.738 -0.011 0.000 1.332 168 Q HN 0.065 nan 8.270 nan 0.000 0.435 169 D N 3.527 123.910 120.400 -0.028 0.000 2.488 169 D HA 0.079 4.719 4.640 0.000 0.000 0.238 169 D C -0.419 175.956 176.300 0.126 0.000 1.138 169 D CA 0.876 54.898 54.000 0.037 0.000 0.873 169 D CB 0.591 41.461 40.800 0.115 0.000 1.183 169 D HN 0.537 nan 8.370 nan 0.000 0.458 170 K N -0.251 120.174 120.400 0.042 0.000 2.499 170 K HA 0.654 4.974 4.320 0.000 0.000 0.277 170 K C -1.498 174.797 176.600 -0.509 0.000 1.025 170 K CA -1.046 55.126 56.287 -0.191 0.000 0.900 170 K CB 1.397 33.786 32.500 -0.185 0.000 1.494 170 K HN 0.381 nan 8.250 nan 0.000 0.442 171 C N 2.610 121.367 119.300 -0.906 0.000 2.322 171 C HA 0.472 4.932 4.460 0.000 0.000 0.324 171 C C 1.555 176.186 174.990 -0.598 0.000 1.284 171 C CA -0.961 57.428 59.018 -1.047 0.000 1.606 171 C CB -0.746 26.043 27.740 -1.584 0.000 2.251 171 C HN 0.909 nan 8.230 nan 0.000 0.502 172 I N 3.622 123.881 120.570 -0.518 0.000 3.111 172 I HA 0.168 4.338 4.170 0.000 0.000 0.272 172 I C 0.226 176.138 176.117 -0.343 0.000 1.268 172 I CA 0.895 61.916 61.300 -0.465 0.000 1.467 172 I CB -0.272 37.284 38.000 -0.740 0.000 1.087 172 I HN 0.495 nan 8.210 nan 0.000 0.467 173 L N 1.514 122.542 121.223 -0.325 0.000 2.492 173 L HA 0.328 4.668 4.340 0.000 0.000 0.263 173 L C 0.185 176.923 176.870 -0.220 0.000 1.062 173 L CA -1.128 53.580 54.840 -0.221 0.000 0.817 173 L CB 0.283 42.241 42.059 -0.169 0.000 1.441 173 L HN 0.220 nan 8.230 nan 0.000 0.493 174 N N 0.256 118.871 118.700 -0.142 0.000 2.513 174 N HA 0.034 4.774 4.740 0.000 0.000 0.268 174 N C -0.672 174.777 175.510 -0.102 0.000 1.180 174 N CA -0.172 52.811 53.050 -0.111 0.000 0.948 174 N CB 0.484 38.936 38.487 -0.058 0.000 1.083 174 N HN 0.497 nan 8.380 nan 0.000 0.455 175 E N 1.085 121.233 120.200 -0.087 0.000 2.390 175 E HA 0.160 4.510 4.350 0.000 0.000 0.261 175 E C -0.234 176.422 176.600 0.093 0.000 1.076 175 E CA 0.030 56.441 56.400 0.019 0.000 0.905 175 E CB 0.996 30.741 29.700 0.075 0.000 0.984 175 E HN 0.519 nan 8.360 nan 0.000 0.427 176 K N 1.144 121.638 120.400 0.157 0.000 2.350 176 K HA 0.483 4.804 4.320 0.000 0.000 0.241 176 K C -1.092 175.644 176.600 0.227 0.000 0.994 176 K CA -0.779 55.594 56.287 0.144 0.000 0.839 176 K CB 1.496 34.035 32.500 0.066 0.000 1.244 176 K HN 0.369 nan 8.250 nan 0.000 0.443 177 F N 2.442 122.434 119.950 0.069 0.000 2.872 177 F HA 0.397 4.924 4.527 0.000 0.000 0.365 177 F C -1.250 174.648 175.800 0.164 0.000 1.296 177 F CA -0.499 57.562 58.000 0.102 0.000 1.199 177 F CB 0.474 39.533 39.000 0.098 0.000 1.687 177 F HN 0.281 nan 8.300 nan 0.000 0.604 178 I N 4.909 125.522 120.570 0.070 0.000 2.312 178 I HA 0.248 4.418 4.170 0.000 0.000 0.290 178 I C -0.806 175.424 176.117 0.188 0.000 1.008 178 I CA -0.961 60.413 61.300 0.122 0.000 1.226 178 I CB 0.598 38.661 38.000 0.106 0.000 1.371 178 I HN 0.346 nan 8.210 nan 0.000 0.468 179 Y N 4.584 124.989 120.300 0.175 0.000 2.468 179 Y HA 0.848 5.398 4.550 0.000 0.000 0.342 179 Y C -0.756 175.271 175.900 0.212 0.000 1.021 179 Y CA -1.523 56.686 58.100 0.183 0.000 1.079 179 Y CB 1.314 39.878 38.460 0.173 0.000 1.226 179 Y HN 0.407 nan 8.280 nan 0.000 0.460 180 K N 1.765 122.377 120.400 0.353 0.000 2.464 180 K HA 0.464 4.784 4.320 0.000 0.000 0.253 180 K C -1.927 174.791 176.600 0.196 0.000 0.933 180 K CA -0.878 55.517 56.287 0.180 0.000 0.801 180 K CB 1.701 34.161 32.500 -0.065 0.000 1.271 180 K HN 0.705 nan 8.250 nan 0.000 0.430 181 K N 3.750 124.188 120.400 0.064 0.000 2.258 181 K HA 0.307 4.627 4.320 0.000 0.000 0.284 181 K C -0.075 176.414 176.600 -0.185 0.000 1.051 181 K CA -0.627 55.504 56.287 -0.259 0.000 0.923 181 K CB 0.161 32.500 32.500 -0.268 0.000 1.046 181 K HN 0.587 nan 8.250 nan 0.000 0.474 182 I N -0.382 120.067 120.570 -0.202 0.000 2.441 182 I HA 0.176 4.346 4.170 0.000 0.000 0.287 182 I C -0.336 175.728 176.117 -0.088 0.000 1.049 182 I CA -0.137 61.089 61.300 -0.124 0.000 1.381 182 I CB 0.575 38.516 38.000 -0.097 0.000 1.409 182 I HN 0.629 nan 8.210 nan 0.000 0.523 183 D N 2.558 122.919 120.400 -0.065 0.000 2.837 183 D HA -0.266 4.374 4.640 0.000 0.000 0.230 183 D C 0.423 176.693 176.300 -0.050 0.000 1.152 183 D CA 1.306 55.282 54.000 -0.040 0.000 0.736 183 D CB -1.270 39.528 40.800 -0.004 0.000 1.084 183 D HN 1.024 nan 8.370 nan 0.000 0.429 184 D N 0.000 120.357 120.400 -0.072 0.000 6.856 184 D HA 0.000 4.640 4.640 0.000 0.000 0.175 184 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 184 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 184 D HN 0.000 nan 8.370 nan 0.000 0.683