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 2gac_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKPIVLSTWN FGLHANVEAW KVLSKGGKAL DAVEKGVRLV EDDPTERSVG DATA SEQUENCE YGGRPDRDGR VTLDACIMDE NYNIGSVACM EHIKNPISVA RAVMEKTPHV DATA SEQUENCE MLVGDGALEF ALSQGFKKEN LLTAESEKEW KEWLKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.544 175.510 0.056 0.000 1.280 3 N CA 0.000 53.074 53.050 0.039 0.000 0.885 3 N CB 0.000 38.504 38.487 0.029 0.000 1.341 4 K N 1.098 121.538 120.400 0.067 0.000 2.508 4 K HA 0.745 5.063 4.320 -0.003 0.000 0.260 4 K C -2.566 174.088 176.600 0.089 0.000 0.949 4 K CA -1.353 54.980 56.287 0.076 0.000 0.834 4 K CB 1.431 33.954 32.500 0.039 0.000 1.365 4 K HN 0.107 nan 8.250 nan 0.000 0.437 5 P HA 0.358 nan 4.420 nan 0.000 0.274 5 P C -0.971 176.519 177.300 0.318 0.000 1.237 5 P CA -0.485 62.676 63.100 0.102 0.000 0.793 5 P CB 0.892 32.533 31.700 -0.099 0.000 0.977 6 I N 0.181 120.908 120.570 0.262 0.000 2.722 6 I HA 0.350 4.518 4.170 -0.003 0.000 0.292 6 I C -1.485 174.745 176.117 0.189 0.000 1.267 6 I CA -0.915 60.535 61.300 0.251 0.000 1.036 6 I CB 2.230 40.299 38.000 0.114 0.000 1.281 6 I HN 0.104 nan 8.210 nan 0.000 0.423 7 V N 6.712 126.729 119.914 0.171 0.000 2.604 7 V HA 0.626 4.744 4.120 -0.003 0.000 0.305 7 V C -0.493 175.622 176.094 0.034 0.000 1.043 7 V CA -0.688 61.680 62.300 0.113 0.000 0.888 7 V CB 1.552 33.462 31.823 0.145 0.000 0.995 7 V HN 0.531 nan 8.190 nan 0.000 0.429 8 L N 3.222 124.451 121.223 0.010 0.000 2.401 8 L HA 0.921 5.259 4.340 -0.003 0.000 0.266 8 L C -0.161 176.690 176.870 -0.032 0.000 0.991 8 L CA -0.408 54.415 54.840 -0.029 0.000 0.818 8 L CB 2.247 44.279 42.059 -0.046 0.000 1.321 8 L HN 0.882 nan 8.230 nan 0.000 0.413 9 S N -0.727 114.937 115.700 -0.061 0.000 2.651 9 S HA 0.701 5.170 4.470 -0.003 0.000 0.279 9 S C -0.418 174.100 174.600 -0.136 0.000 1.148 9 S CA -0.747 57.415 58.200 -0.063 0.000 0.837 9 S CB 1.927 65.111 63.200 -0.027 0.000 1.138 9 S HN 0.672 nan 8.310 nan 0.000 0.478 10 T N -1.186 113.283 114.554 -0.142 0.000 2.889 10 T HA 0.592 4.940 4.350 -0.003 0.000 0.291 10 T C -0.473 173.997 174.700 -0.383 0.000 0.995 10 T CA -0.322 61.600 62.100 -0.296 0.000 1.092 10 T CB -0.631 68.105 68.868 -0.221 0.000 0.954 10 T HN 0.980 nan 8.240 nan 0.000 0.506 11 W N 0.855 121.892 121.300 -0.437 0.000 3.078 11 W HA -0.246 4.413 4.660 -0.002 0.000 0.320 11 W C 0.919 177.104 176.519 -0.558 0.000 0.133 11 W CA 0.286 57.283 57.345 -0.581 0.000 0.459 11 W CB -1.157 27.662 29.460 -1.067 0.000 2.859 11 W HN 0.687 nan 8.180 nan 0.000 0.416 12 N N 0.375 119.004 118.700 -0.120 0.000 2.166 12 N HA -0.108 4.630 4.740 -0.003 0.000 0.186 12 N C 1.216 176.631 175.510 -0.158 0.000 1.019 12 N CA 2.235 55.242 53.050 -0.072 0.000 0.856 12 N CB -0.675 37.864 38.487 0.088 0.000 0.993 12 N HN 0.431 nan 8.380 nan 0.000 0.426 13 F N -0.778 119.125 119.950 -0.079 0.000 2.546 13 F HA 0.252 4.778 4.527 -0.002 0.000 0.298 13 F C 2.100 177.603 175.800 -0.495 0.000 1.120 13 F CA 0.396 58.156 58.000 -0.400 0.000 1.456 13 F CB -1.154 37.822 39.000 -0.040 0.000 1.088 13 F HN -0.089 nan 8.300 nan 0.000 0.572 14 G N 1.428 110.021 108.800 -0.345 0.000 2.448 14 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.219 14 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.219 14 G C 1.708 176.497 174.900 -0.186 0.000 1.127 14 G CA 0.816 45.794 45.100 -0.203 0.000 0.766 14 G HN 0.459 nan 8.290 nan 0.000 0.552 15 L N 0.642 121.728 121.223 -0.227 0.000 1.989 15 L HA -0.130 4.208 4.340 -0.003 0.000 0.211 15 L C 2.935 179.794 176.870 -0.018 0.000 1.071 15 L CA 1.664 56.441 54.840 -0.105 0.000 0.749 15 L CB -0.473 41.565 42.059 -0.036 0.000 0.890 15 L HN 0.469 nan 8.230 nan 0.000 0.431 16 H N -1.382 117.729 119.070 0.069 0.000 2.502 16 H HA 0.080 4.634 4.556 -0.003 0.000 0.283 16 H C 2.132 177.516 175.328 0.093 0.000 1.015 16 H CA 0.914 57.009 56.048 0.077 0.000 1.298 16 H CB -0.310 29.502 29.762 0.084 0.000 1.411 16 H HN 0.358 nan 8.280 nan 0.000 0.556 17 A N 1.976 124.856 122.820 0.099 0.000 1.930 17 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 17 A C 2.150 179.798 177.584 0.107 0.000 1.175 17 A CA 1.330 53.442 52.037 0.125 0.000 0.627 17 A CB -0.357 18.710 19.000 0.112 0.000 0.815 17 A HN 0.298 nan 8.150 nan 0.000 0.443 18 N N 0.184 118.926 118.700 0.069 0.000 2.166 18 N HA -0.114 4.625 4.740 -0.003 0.000 0.186 18 N C 1.611 177.199 175.510 0.131 0.000 1.019 18 N CA 1.424 54.521 53.050 0.079 0.000 0.856 18 N CB -0.528 37.964 38.487 0.008 0.000 0.993 18 N HN 0.233 nan 8.380 nan 0.000 0.426 19 V N 0.954 120.938 119.914 0.117 0.000 2.332 19 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 19 V C 2.297 178.505 176.094 0.190 0.000 1.055 19 V CA 1.642 64.031 62.300 0.148 0.000 1.038 19 V CB -0.451 31.445 31.823 0.123 0.000 0.651 19 V HN 0.235 nan 8.190 nan 0.000 0.450 20 E N 0.360 120.655 120.200 0.157 0.000 2.047 20 E HA -0.135 4.213 4.350 -0.003 0.000 0.191 20 E C 2.210 178.891 176.600 0.135 0.000 0.987 20 E CA 1.519 58.000 56.400 0.135 0.000 0.799 20 E CB -0.576 29.197 29.700 0.121 0.000 0.752 20 E HN 0.522 nan 8.360 nan 0.000 0.449 21 A N 0.389 123.299 122.820 0.151 0.000 1.972 21 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 21 A C 2.164 179.854 177.584 0.177 0.000 1.169 21 A CA 1.292 53.414 52.037 0.143 0.000 0.635 21 A CB -1.153 17.936 19.000 0.149 0.000 0.810 21 A HN 0.621 nan 8.150 nan 0.000 0.446 22 W N 0.896 122.210 121.300 0.023 0.000 2.467 22 W HA -0.094 4.565 4.660 -0.001 0.000 0.275 22 W C 1.584 178.113 176.519 0.018 0.000 1.239 22 W CA 1.431 58.786 57.345 0.018 0.000 1.266 22 W CB -0.035 29.435 29.460 0.018 0.000 1.112 22 W HN 0.364 nan 8.180 nan 0.000 0.576 23 K N -0.161 120.300 120.400 0.102 0.000 2.152 23 K HA -0.178 4.140 4.320 -0.003 0.000 0.206 23 K C 1.708 178.258 176.600 -0.083 0.000 1.048 23 K CA 1.520 57.811 56.287 0.008 0.000 0.933 23 K CB -0.358 32.174 32.500 0.052 0.000 0.721 23 K HN 0.047 nan 8.250 nan 0.000 0.447 24 V N 1.411 121.279 119.914 -0.078 0.000 2.331 24 V HA -0.161 3.957 4.120 -0.003 0.000 0.242 24 V C 2.147 178.124 176.094 -0.194 0.000 1.034 24 V CA 1.302 63.544 62.300 -0.097 0.000 1.027 24 V CB -0.314 31.483 31.823 -0.044 0.000 0.667 24 V HN 0.236 nan 8.190 nan 0.000 0.457 25 L N 0.986 122.039 121.223 -0.284 0.000 2.093 25 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 25 L C 2.658 179.130 176.870 -0.664 0.000 1.085 25 L CA 1.816 56.397 54.840 -0.432 0.000 0.755 25 L CB -0.700 41.087 42.059 -0.453 0.000 0.904 25 L HN 0.544 nan 8.230 nan 0.000 0.435 26 S N -0.754 114.378 115.700 -0.947 0.000 2.474 26 S HA -0.129 4.339 4.470 -0.003 0.000 0.235 26 S C 1.577 175.971 174.600 -0.343 0.000 0.997 26 S CA 0.628 58.373 58.200 -0.759 0.000 0.949 26 S CB -0.245 62.525 63.200 -0.718 0.000 0.766 26 S HN 0.395 nan 8.310 nan 0.000 0.517 27 K N 0.971 121.212 120.400 -0.266 0.000 2.446 27 K HA 0.296 4.614 4.320 -0.003 0.000 0.203 27 K C 0.940 177.463 176.600 -0.128 0.000 1.027 27 K CA 0.272 56.468 56.287 -0.151 0.000 1.166 27 K CB -0.065 32.370 32.500 -0.109 0.000 0.869 27 K HN 0.503 nan 8.250 nan 0.000 0.504 28 G N 1.404 110.109 108.800 -0.158 0.000 2.160 28 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.251 28 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.251 28 G C 0.393 175.238 174.900 -0.093 0.000 1.008 28 G CA -0.007 45.024 45.100 -0.114 0.000 0.724 28 G HN 0.496 nan 8.290 nan 0.000 0.514 29 G N -0.697 108.039 108.800 -0.106 0.000 2.599 29 G HA2 0.526 4.484 3.960 -0.003 0.000 0.264 29 G HA3 0.526 4.484 3.960 -0.003 0.000 0.264 29 G C 0.236 175.100 174.900 -0.061 0.000 1.200 29 G CA -0.502 44.553 45.100 -0.074 0.000 0.896 29 G HN 0.467 nan 8.290 nan 0.000 0.536 30 K N 0.242 120.620 120.400 -0.037 0.000 2.350 30 K HA 0.305 4.623 4.320 -0.003 0.000 0.279 30 K C 1.388 177.976 176.600 -0.019 0.000 1.027 30 K CA 0.238 56.511 56.287 -0.024 0.000 0.969 30 K CB 1.335 33.828 32.500 -0.012 0.000 0.954 30 K HN 0.438 nan 8.250 nan 0.000 0.474 31 A N 3.532 126.343 122.820 -0.014 0.000 1.940 31 A HA -0.192 4.127 4.320 -0.003 0.000 0.219 31 A C 1.912 179.499 177.584 0.006 0.000 1.176 31 A CA 1.408 53.444 52.037 -0.003 0.000 0.631 31 A CB -0.418 18.582 19.000 -0.000 0.000 0.814 31 A HN 0.730 nan 8.150 nan 0.000 0.446 32 L N 0.078 121.304 121.223 0.005 0.000 2.042 32 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 32 L C 1.677 178.559 176.870 0.020 0.000 1.076 32 L CA 2.479 57.327 54.840 0.013 0.000 0.749 32 L CB -0.548 41.519 42.059 0.014 0.000 0.893 32 L HN 0.374 nan 8.230 nan 0.000 0.432 33 D N -0.566 119.843 120.400 0.014 0.000 2.149 33 D HA -0.088 4.550 4.640 -0.003 0.000 0.201 33 D C 2.158 178.472 176.300 0.023 0.000 0.972 33 D CA 1.321 55.332 54.000 0.018 0.000 0.835 33 D CB -0.035 40.769 40.800 0.007 0.000 0.966 33 D HN 0.482 nan 8.370 nan 0.000 0.476 34 A N 1.187 124.017 122.820 0.017 0.000 1.877 34 A HA -0.158 4.160 4.320 -0.003 0.000 0.216 34 A C 2.519 180.133 177.584 0.050 0.000 1.186 34 A CA 2.221 54.276 52.037 0.030 0.000 0.620 34 A CB -0.916 18.096 19.000 0.021 0.000 0.822 34 A HN 0.227 nan 8.150 nan 0.000 0.443 35 V N -1.851 118.090 119.914 0.045 0.000 2.515 35 V HA -0.196 3.922 4.120 -0.003 0.000 0.250 35 V C 2.130 178.258 176.094 0.056 0.000 1.058 35 V CA 2.362 64.693 62.300 0.052 0.000 1.064 35 V CB -0.926 30.921 31.823 0.040 0.000 0.675 35 V HN 0.668 nan 8.190 nan 0.000 0.461 36 E N 0.923 121.154 120.200 0.052 0.000 2.031 36 E HA -0.253 4.095 4.350 -0.003 0.000 0.193 36 E C 2.304 178.943 176.600 0.065 0.000 0.994 36 E CA 1.664 58.099 56.400 0.059 0.000 0.800 36 E CB -0.143 29.592 29.700 0.058 0.000 0.752 36 E HN 0.666 nan 8.360 nan 0.000 0.447 37 K N -0.258 120.178 120.400 0.061 0.000 2.057 37 K HA -0.116 4.202 4.320 -0.003 0.000 0.207 37 K C 2.153 178.801 176.600 0.079 0.000 1.049 37 K CA 1.072 57.398 56.287 0.065 0.000 0.931 37 K CB -0.337 32.196 32.500 0.056 0.000 0.714 37 K HN 0.239 nan 8.250 nan 0.000 0.440 38 G N 1.191 110.042 108.800 0.084 0.000 2.480 38 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.216 38 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.216 38 G C 1.605 176.570 174.900 0.107 0.000 1.200 38 G CA 1.459 46.618 45.100 0.099 0.000 0.782 38 G HN 0.275 nan 8.290 nan 0.000 0.554 39 V N -1.287 118.686 119.914 0.098 0.000 2.667 39 V HA 0.052 4.170 4.120 -0.003 0.000 0.252 39 V C 2.531 178.684 176.094 0.097 0.000 1.065 39 V CA 1.758 64.122 62.300 0.107 0.000 1.083 39 V CB -0.606 31.273 31.823 0.094 0.000 0.692 39 V HN 0.292 nan 8.190 nan 0.000 0.468 40 R N -0.105 120.447 120.500 0.087 0.000 2.127 40 R HA -0.082 4.256 4.340 -0.003 0.000 0.238 40 R C 2.261 178.612 176.300 0.086 0.000 1.134 40 R CA 1.756 57.905 56.100 0.081 0.000 0.975 40 R CB -0.624 29.723 30.300 0.078 0.000 0.865 40 R HN 0.545 nan 8.270 nan 0.000 0.447 41 L N 0.599 121.882 121.223 0.099 0.000 2.042 41 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 41 L C 1.977 178.914 176.870 0.111 0.000 1.076 41 L CA 1.663 56.569 54.840 0.109 0.000 0.749 41 L CB -0.196 41.945 42.059 0.137 0.000 0.893 41 L HN -0.094 nan 8.230 nan 0.000 0.432 42 V N -0.583 119.400 119.914 0.114 0.000 2.488 42 V HA -0.185 3.933 4.120 -0.003 0.000 0.246 42 V C 2.407 178.515 176.094 0.024 0.000 1.046 42 V CA 1.663 64.004 62.300 0.069 0.000 1.053 42 V CB -0.590 31.296 31.823 0.105 0.000 0.679 42 V HN 0.471 nan 8.190 nan 0.000 0.458 43 E N 0.134 120.363 120.200 0.049 0.000 2.118 43 E HA -0.246 4.102 4.350 -0.003 0.000 0.195 43 E C 1.836 178.494 176.600 0.097 0.000 0.992 43 E CA 1.460 57.891 56.400 0.052 0.000 0.804 43 E CB -0.165 29.569 29.700 0.055 0.000 0.741 43 E HN 0.563 nan 8.360 nan 0.000 0.458 44 D N 0.836 121.296 120.400 0.100 0.000 2.224 44 D HA -0.094 4.544 4.640 -0.003 0.000 0.205 44 D C 0.391 176.811 176.300 0.200 0.000 0.965 44 D CA 0.759 54.837 54.000 0.131 0.000 0.852 44 D CB -0.227 40.628 40.800 0.090 0.000 0.947 44 D HN 0.022 nan 8.370 nan 0.000 0.494 45 D N 0.701 121.168 120.400 0.111 0.000 2.338 45 D HA 0.017 4.656 4.640 -0.003 0.000 0.255 45 D C -1.450 174.821 176.300 -0.048 0.000 1.237 45 D CA -1.914 52.117 54.000 0.051 0.000 0.883 45 D CB 1.477 42.280 40.800 0.006 0.000 1.087 45 D HN 0.004 nan 8.370 nan 0.000 0.485 46 P HA -0.167 nan 4.420 nan 0.000 0.219 46 P C 1.040 178.161 177.300 -0.298 0.000 1.146 46 P CA 1.199 63.997 63.100 -0.503 0.000 0.808 46 P CB -0.047 31.231 31.700 -0.704 0.000 0.779 47 T N -4.150 110.295 114.554 -0.181 0.000 3.113 47 T HA 0.033 4.381 4.350 -0.003 0.000 0.256 47 T C 0.815 175.418 174.700 -0.162 0.000 1.131 47 T CA 0.248 62.262 62.100 -0.144 0.000 1.074 47 T CB -0.461 68.353 68.868 -0.092 0.000 0.944 47 T HN -0.078 nan 8.240 nan 0.000 0.516 48 E N 2.139 122.225 120.200 -0.191 0.000 1.963 48 E HA 0.254 4.602 4.350 -0.003 0.000 0.274 48 E C 0.605 177.038 176.600 -0.278 0.000 1.061 48 E CA -0.329 55.900 56.400 -0.285 0.000 0.847 48 E CB 0.699 30.207 29.700 -0.319 0.000 1.083 48 E HN 0.281 nan 8.360 nan 0.000 0.402 49 R N 0.593 120.936 120.500 -0.262 0.000 2.339 49 R HA -0.033 4.305 4.340 -0.003 0.000 0.199 49 R C 1.393 177.563 176.300 -0.216 0.000 1.018 49 R CA 0.384 56.355 56.100 -0.215 0.000 1.036 49 R CB -0.166 30.029 30.300 -0.174 0.000 0.899 49 R HN 0.292 nan 8.270 nan 0.000 0.473 50 S N -1.691 113.846 115.700 -0.271 0.000 2.629 50 S HA 0.252 4.720 4.470 -0.003 0.000 0.236 50 S C 0.228 174.728 174.600 -0.166 0.000 1.010 50 S CA -0.540 57.533 58.200 -0.211 0.000 0.981 50 S CB 0.592 63.657 63.200 -0.225 0.000 0.919 50 S HN -0.124 nan 8.310 nan 0.000 0.514 51 V N 0.890 120.698 119.914 -0.177 0.000 2.808 51 V HA 0.743 4.861 4.120 -0.003 0.000 0.308 51 V C 1.194 177.245 176.094 -0.072 0.000 1.099 51 V CA -0.229 62.008 62.300 -0.105 0.000 0.920 51 V CB 0.849 32.607 31.823 -0.109 0.000 1.014 51 V HN 0.553 nan 8.190 nan 0.000 0.425 52 G N 2.781 111.565 108.800 -0.026 0.000 2.684 52 G HA2 -0.422 3.537 3.960 -0.003 0.000 0.332 52 G HA3 -0.422 3.537 3.960 -0.003 0.000 0.332 52 G C 0.748 175.686 174.900 0.063 0.000 1.306 52 G CA 1.584 46.697 45.100 0.021 0.000 1.002 52 G HN 1.146 nan 8.290 nan 0.000 0.545 53 Y N 2.549 122.820 120.300 -0.049 0.000 2.151 53 Y HA -0.042 4.507 4.550 -0.003 0.000 0.284 53 Y C 2.812 178.679 175.900 -0.055 0.000 1.166 53 Y CA 2.549 60.624 58.100 -0.042 0.000 1.163 53 Y CB -0.895 37.550 38.460 -0.025 0.000 0.974 53 Y HN 0.611 nan 8.280 nan 0.000 0.511 54 G N -0.454 108.214 108.800 -0.219 0.000 3.233 54 G HA2 0.205 4.164 3.960 -0.003 0.000 0.227 54 G HA3 0.205 4.164 3.960 -0.003 0.000 0.227 54 G C 0.711 175.502 174.900 -0.181 0.000 1.175 54 G CA 0.131 45.051 45.100 -0.300 0.000 0.781 54 G HN 0.647 nan 8.290 nan 0.000 0.542 55 G N 0.555 109.280 108.800 -0.126 0.000 2.305 55 G HA2 0.286 4.244 3.960 -0.003 0.000 0.243 55 G HA3 0.286 4.244 3.960 -0.003 0.000 0.243 55 G C 0.209 175.033 174.900 -0.128 0.000 1.288 55 G CA -0.564 44.462 45.100 -0.123 0.000 0.901 55 G HN 0.384 nan 8.290 nan 0.000 0.516 56 R N 3.454 123.872 120.500 -0.136 0.000 2.537 56 R HA 0.152 4.490 4.340 -0.003 0.000 0.280 56 R C -1.616 174.578 176.300 -0.176 0.000 1.058 56 R CA -0.897 55.118 56.100 -0.140 0.000 1.057 56 R CB 0.533 30.750 30.300 -0.138 0.000 0.973 56 R HN 0.478 nan 8.270 nan 0.000 0.438 57 P HA -0.003 nan 4.420 nan 0.000 0.275 57 P C -0.884 176.233 177.300 -0.304 0.000 1.266 57 P CA -0.422 62.499 63.100 -0.299 0.000 0.793 57 P CB 0.455 31.881 31.700 -0.457 0.000 1.074 58 D N -1.012 119.214 120.400 -0.289 0.000 2.414 58 D HA 0.027 4.665 4.640 -0.003 0.000 0.259 58 D C 1.369 177.532 176.300 -0.229 0.000 1.269 58 D CA -0.525 53.337 54.000 -0.229 0.000 1.028 58 D CB 0.198 40.906 40.800 -0.153 0.000 1.093 58 D HN 0.408 nan 8.370 nan 0.000 0.545 59 R N -0.839 119.608 120.500 -0.088 0.000 2.241 59 R HA -0.087 4.251 4.340 -0.003 0.000 0.224 59 R C -0.292 176.229 176.300 0.368 0.000 1.101 59 R CA 1.018 57.211 56.100 0.155 0.000 0.995 59 R CB -0.429 30.038 30.300 0.278 0.000 0.870 59 R HN 0.325 nan 8.270 nan 0.000 0.463 60 D N 0.345 120.805 120.400 0.100 0.000 2.388 60 D HA 0.135 4.773 4.640 -0.003 0.000 0.221 60 D C 0.601 176.763 176.300 -0.230 0.000 1.133 60 D CA 0.589 54.671 54.000 0.137 0.000 0.831 60 D CB 0.884 41.728 40.800 0.074 0.000 0.962 60 D HN 0.487 nan 8.370 nan 0.000 0.502 61 G N 1.958 110.236 108.800 -0.871 0.000 2.160 61 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.251 61 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.251 61 G C 0.210 174.634 174.900 -0.794 0.000 1.008 61 G CA -0.218 43.828 45.100 -1.757 0.000 0.724 61 G HN 0.297 nan 8.290 nan 0.000 0.514 62 R N -0.380 119.842 120.500 -0.463 0.000 2.294 62 R HA 0.497 4.835 4.340 -0.003 0.000 0.319 62 R C -0.041 176.098 176.300 -0.269 0.000 0.984 62 R CA -0.793 55.129 56.100 -0.298 0.000 0.861 62 R CB 2.119 32.297 30.300 -0.202 0.000 1.104 62 R HN 0.063 nan 8.270 nan 0.000 0.451 63 V N 3.532 123.306 119.914 -0.232 0.000 2.427 63 V HA 0.147 4.266 4.120 -0.003 0.000 0.268 63 V C 0.398 176.386 176.094 -0.177 0.000 1.046 63 V CA -0.037 62.151 62.300 -0.187 0.000 0.970 63 V CB 0.923 32.666 31.823 -0.134 0.000 1.001 63 V HN 0.895 nan 8.190 nan 0.000 0.476 64 T N 4.360 118.823 114.554 -0.151 0.000 2.841 64 T HA 0.764 5.112 4.350 -0.003 0.000 0.285 64 T C -0.844 173.796 174.700 -0.101 0.000 0.991 64 T CA -0.711 61.309 62.100 -0.134 0.000 0.966 64 T CB 1.247 70.040 68.868 -0.124 0.000 0.962 64 T HN 0.276 nan 8.240 nan 0.000 0.438 65 L N 2.412 123.583 121.223 -0.088 0.000 2.334 65 L HA 0.717 5.055 4.340 -0.003 0.000 0.272 65 L C -0.591 176.247 176.870 -0.053 0.000 1.020 65 L CA -1.121 53.680 54.840 -0.065 0.000 0.812 65 L CB 1.475 43.500 42.059 -0.057 0.000 1.264 65 L HN 0.669 nan 8.230 nan 0.000 0.439 66 D N 1.385 121.763 120.400 -0.038 0.000 2.738 66 D HA 0.759 5.397 4.640 -0.003 0.000 0.237 66 D C -0.921 175.370 176.300 -0.014 0.000 1.123 66 D CA -0.249 53.734 54.000 -0.027 0.000 0.856 66 D CB 2.534 43.321 40.800 -0.021 0.000 1.552 66 D HN 0.648 nan 8.370 nan 0.000 0.480 67 A N 0.396 123.210 122.820 -0.011 0.000 2.604 67 A HA 0.756 5.075 4.320 -0.003 0.000 0.295 67 A C -0.871 176.715 177.584 0.003 0.000 1.067 67 A CA -0.742 51.295 52.037 0.001 0.000 0.683 67 A CB 1.246 20.245 19.000 -0.002 0.000 1.281 67 A HN 0.903 nan 8.150 nan 0.000 0.407 68 C N 0.417 119.724 119.300 0.011 0.000 3.173 68 C HA 0.921 5.380 4.460 -0.003 0.000 0.310 68 C C -0.933 174.066 174.990 0.016 0.000 1.306 68 C CA -0.716 58.309 59.018 0.011 0.000 1.426 68 C CB 0.519 28.264 27.740 0.008 0.000 1.800 68 C HN 1.351 nan 8.230 nan 0.000 0.470 69 I N 2.093 122.673 120.570 0.016 0.000 2.769 69 I HA 0.769 4.938 4.170 -0.003 0.000 0.298 69 I C -1.207 174.913 176.117 0.006 0.000 1.128 69 I CA -1.071 60.239 61.300 0.016 0.000 1.031 69 I CB 2.017 40.034 38.000 0.029 0.000 1.235 69 I HN 1.050 nan 8.210 nan 0.000 0.423 70 M N 6.523 126.118 119.600 -0.008 0.000 2.324 70 M HA 0.331 4.809 4.480 -0.003 0.000 0.288 70 M C -1.714 174.564 176.300 -0.038 0.000 1.097 70 M CA -0.511 54.771 55.300 -0.031 0.000 0.928 70 M CB 1.533 34.095 32.600 -0.063 0.000 1.648 70 M HN 0.706 nan 8.290 nan 0.000 0.460 71 D N 3.200 123.581 120.400 -0.032 0.000 2.496 71 D HA 0.143 4.781 4.640 -0.003 0.000 0.283 71 D C 0.551 176.819 176.300 -0.053 0.000 1.214 71 D CA 0.010 53.995 54.000 -0.026 0.000 1.089 71 D CB 0.219 41.018 40.800 -0.000 0.000 1.141 71 D HN 0.659 nan 8.370 nan 0.000 0.580 72 E N -0.841 119.341 120.200 -0.029 0.000 2.502 72 E HA -0.104 4.245 4.350 -0.003 0.000 0.194 72 E C -0.042 176.553 176.600 -0.008 0.000 1.062 72 E CA 0.321 56.702 56.400 -0.031 0.000 0.867 72 E CB -0.512 29.181 29.700 -0.010 0.000 0.888 72 E HN 0.370 nan 8.360 nan 0.000 0.510 73 N N -0.429 118.285 118.700 0.022 0.000 2.571 73 N HA 0.091 4.830 4.740 -0.003 0.000 0.298 73 N C -1.225 174.402 175.510 0.194 0.000 1.671 73 N CA -0.519 52.594 53.050 0.104 0.000 0.900 73 N CB -0.442 38.092 38.487 0.078 0.000 1.365 73 N HN 0.040 nan 8.380 nan 0.000 0.493 74 Y N -1.734 118.570 120.300 0.007 0.000 4.604 74 Y HA -0.329 4.219 4.550 -0.003 0.000 0.230 74 Y C -0.135 175.769 175.900 0.007 0.000 1.066 74 Y CA 0.418 58.522 58.100 0.006 0.000 1.990 74 Y CB -1.844 36.618 38.460 0.004 0.000 1.619 74 Y HN 0.336 nan 8.280 nan 0.000 0.649 75 N N 1.653 120.414 118.700 0.102 0.000 2.514 75 N HA 0.627 5.365 4.740 -0.003 0.000 0.277 75 N C 0.056 175.593 175.510 0.045 0.000 1.126 75 N CA 0.358 53.450 53.050 0.070 0.000 0.978 75 N CB 1.180 39.697 38.487 0.050 0.000 1.106 75 N HN 0.487 nan 8.380 nan 0.000 0.461 76 I N -2.530 118.067 120.570 0.046 0.000 2.802 76 I HA 0.799 4.967 4.170 -0.003 0.000 0.298 76 I C -0.088 176.045 176.117 0.028 0.000 1.176 76 I CA -1.160 60.159 61.300 0.032 0.000 1.025 76 I CB 2.446 40.470 38.000 0.039 0.000 1.243 76 I HN 0.355 nan 8.210 nan 0.000 0.424 77 G N 1.638 110.451 108.800 0.023 0.000 2.682 77 G HA2 0.652 4.611 3.960 -0.003 0.000 0.300 77 G HA3 0.652 4.611 3.960 -0.003 0.000 0.300 77 G C -1.721 173.186 174.900 0.013 0.000 1.391 77 G CA -0.657 44.455 45.100 0.020 0.000 0.990 77 G HN 0.829 nan 8.290 nan 0.000 0.501 78 S N -0.373 115.328 115.700 0.002 0.000 2.535 78 S HA 0.713 5.181 4.470 -0.003 0.000 0.272 78 S C -0.868 173.723 174.600 -0.014 0.000 1.149 78 S CA -0.171 58.027 58.200 -0.004 0.000 0.888 78 S CB 1.486 64.684 63.200 -0.004 0.000 1.110 78 S HN 1.886 nan 8.310 nan 0.000 0.463 79 V N 1.041 120.946 119.914 -0.016 0.000 2.876 79 V HA 1.079 5.197 4.120 -0.003 0.000 0.312 79 V C -0.257 175.821 176.094 -0.027 0.000 1.085 79 V CA -0.476 61.811 62.300 -0.023 0.000 0.945 79 V CB 1.024 32.832 31.823 -0.026 0.000 1.017 79 V HN 1.533 nan 8.190 nan 0.000 0.428 80 A N 1.954 124.756 122.820 -0.031 0.000 2.520 80 A HA 0.706 5.024 4.320 -0.003 0.000 0.298 80 A C 0.114 177.674 177.584 -0.040 0.000 1.051 80 A CA 0.017 52.034 52.037 -0.033 0.000 0.690 80 A CB 1.291 20.274 19.000 -0.028 0.000 1.281 80 A HN 2.535 nan 8.150 nan 0.000 0.402 81 C N 1.690 120.961 119.300 -0.048 0.000 4.056 81 C HA -0.121 4.338 4.460 -0.003 0.000 0.302 81 C C 0.354 175.303 174.990 -0.067 0.000 1.356 81 C CA 1.163 60.145 59.018 -0.060 0.000 2.074 81 C CB -2.524 25.185 27.740 -0.051 0.000 1.328 81 C HN 0.884 nan 8.230 nan 0.000 0.684 82 M N 1.461 121.017 119.600 -0.073 0.000 2.300 82 M HA 0.500 4.979 4.480 -0.003 0.000 0.348 82 M C 0.219 176.446 176.300 -0.121 0.000 1.151 82 M CA -0.074 55.179 55.300 -0.078 0.000 1.046 82 M CB 1.074 33.635 32.600 -0.064 0.000 1.647 82 M HN 0.556 nan 8.290 nan 0.000 0.451 83 E N 1.400 121.498 120.200 -0.169 0.000 2.232 83 E HA 0.298 4.646 4.350 -0.003 0.000 0.264 83 E C -0.394 176.050 176.600 -0.260 0.000 0.973 83 E CA -0.447 55.754 56.400 -0.333 0.000 0.849 83 E CB 0.839 30.181 29.700 -0.597 0.000 1.198 83 E HN 0.881 nan 8.360 nan 0.000 0.407 84 H N -0.782 118.268 119.070 -0.034 0.000 3.612 84 H HA -0.186 4.369 4.556 -0.003 0.000 0.212 84 H C -0.264 175.047 175.328 -0.029 0.000 1.041 84 H CA 0.812 56.844 56.048 -0.028 0.000 1.205 84 H CB -1.100 28.649 29.762 -0.022 0.000 1.159 84 H HN 0.278 nan 8.280 nan 0.000 0.323 85 I N 1.765 122.355 120.570 0.034 0.000 2.330 85 I HA 0.100 4.268 4.170 -0.003 0.000 0.289 85 I C 1.659 177.771 176.117 -0.008 0.000 1.001 85 I CA -0.296 61.007 61.300 0.005 0.000 1.193 85 I CB 1.614 39.564 38.000 -0.085 0.000 1.345 85 I HN 0.014 nan 8.210 nan 0.000 0.461 86 K N 4.666 125.071 120.400 0.009 0.000 2.147 86 K HA -0.043 4.275 4.320 -0.003 0.000 0.205 86 K C 0.164 176.777 176.600 0.022 0.000 1.049 86 K CA 1.091 57.382 56.287 0.006 0.000 0.936 86 K CB 0.321 32.802 32.500 -0.033 0.000 0.722 86 K HN 0.526 nan 8.250 nan 0.000 0.446 87 N N 1.159 119.873 118.700 0.024 0.000 3.012 87 N HA 0.107 4.845 4.740 -0.003 0.000 0.270 87 N C -2.247 173.233 175.510 -0.050 0.000 1.469 87 N CA -1.055 52.013 53.050 0.031 0.000 0.928 87 N CB 1.575 40.132 38.487 0.116 0.000 1.219 87 N HN 0.123 nan 8.380 nan 0.000 0.492 88 P HA -0.139 nan 4.420 nan 0.000 0.219 88 P C 1.582 178.844 177.300 -0.062 0.000 1.146 88 P CA 0.533 63.576 63.100 -0.096 0.000 0.808 88 P CB 0.696 32.360 31.700 -0.060 0.000 0.779 89 I N 0.306 120.870 120.570 -0.009 0.000 2.361 89 I HA -0.178 3.990 4.170 -0.003 0.000 0.251 89 I C 2.036 178.177 176.117 0.041 0.000 1.133 89 I CA 1.556 62.868 61.300 0.021 0.000 1.413 89 I CB -0.630 37.396 38.000 0.043 0.000 1.073 89 I HN -0.160 nan 8.210 nan 0.000 0.424 90 S N -0.731 115.006 115.700 0.062 0.000 2.414 90 S HA -0.050 4.419 4.470 -0.003 0.000 0.227 90 S C 2.015 176.683 174.600 0.113 0.000 1.022 90 S CA 1.164 59.466 58.200 0.170 0.000 0.958 90 S CB -0.239 63.175 63.200 0.358 0.000 0.797 90 S HN 0.339 nan 8.310 nan 0.000 0.493 91 V N 2.226 121.994 119.914 -0.243 0.000 2.358 91 V HA -0.121 3.997 4.120 -0.003 0.000 0.246 91 V C 2.687 178.795 176.094 0.024 0.000 1.047 91 V CA 1.562 63.661 62.300 -0.335 0.000 1.035 91 V CB -1.256 30.266 31.823 -0.502 0.000 0.658 91 V HN 0.520 nan 8.190 nan 0.000 0.452 92 A N 0.163 122.988 122.820 0.008 0.000 1.933 92 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 92 A C 2.422 180.054 177.584 0.080 0.000 1.175 92 A CA 2.080 54.142 52.037 0.043 0.000 0.628 92 A CB -0.576 18.436 19.000 0.020 0.000 0.814 92 A HN 0.483 nan 8.150 nan 0.000 0.444 93 R N -0.492 120.066 120.500 0.097 0.000 2.096 93 R HA -0.078 4.260 4.340 -0.003 0.000 0.235 93 R C 2.258 178.651 176.300 0.156 0.000 1.127 93 R CA 1.326 57.493 56.100 0.111 0.000 0.968 93 R CB -0.350 30.017 30.300 0.113 0.000 0.861 93 R HN 0.452 nan 8.270 nan 0.000 0.440 94 A N 0.119 123.082 122.820 0.239 0.000 1.930 94 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 94 A C 2.205 180.029 177.584 0.401 0.000 1.175 94 A CA 1.297 53.547 52.037 0.354 0.000 0.627 94 A CB -0.386 18.880 19.000 0.443 0.000 0.815 94 A HN 0.212 nan 8.150 nan 0.000 0.443 95 V N -0.114 119.961 119.914 0.269 0.000 2.287 95 V HA -0.339 3.779 4.120 -0.003 0.000 0.248 95 V C 2.579 178.667 176.094 -0.011 0.000 1.053 95 V CA 2.341 64.610 62.300 -0.053 0.000 1.027 95 V CB -0.681 31.093 31.823 -0.082 0.000 0.646 95 V HN 0.720 nan 8.190 nan 0.000 0.447 96 M N -0.413 119.214 119.600 0.046 0.000 2.117 96 M HA -0.226 4.252 4.480 -0.003 0.000 0.262 96 M C 2.101 178.429 176.300 0.046 0.000 1.065 96 M CA 2.057 57.380 55.300 0.040 0.000 1.114 96 M CB -0.083 32.547 32.600 0.049 0.000 1.361 96 M HN 0.397 nan 8.290 nan 0.000 0.408 97 E N -0.794 119.454 120.200 0.081 0.000 2.276 97 E HA -0.046 4.303 4.350 -0.003 0.000 0.193 97 E C 1.126 177.776 176.600 0.084 0.000 0.983 97 E CA 0.448 56.895 56.400 0.077 0.000 0.861 97 E CB 0.417 30.171 29.700 0.089 0.000 0.817 97 E HN 0.322 nan 8.360 nan 0.000 0.485 98 K N 0.550 121.029 120.400 0.132 0.000 2.374 98 K HA 0.117 4.435 4.320 -0.003 0.000 0.202 98 K C 0.565 177.218 176.600 0.088 0.000 1.040 98 K CA 0.292 56.674 56.287 0.158 0.000 1.085 98 K CB 1.245 33.928 32.500 0.306 0.000 0.873 98 K HN 0.127 nan 8.250 nan 0.000 0.539 99 T N -1.851 112.686 114.554 -0.027 0.000 2.907 99 T HA 0.416 4.764 4.350 -0.003 0.000 0.290 99 T C -2.241 172.353 174.700 -0.176 0.000 1.066 99 T CA -1.449 60.563 62.100 -0.147 0.000 1.012 99 T CB 2.489 71.177 68.868 -0.300 0.000 1.184 99 T HN -0.216 nan 8.240 nan 0.000 0.522 100 P HA 0.178 nan 4.420 nan 0.000 0.249 100 P C -0.248 176.857 177.300 -0.324 0.000 1.241 100 P CA 0.209 63.124 63.100 -0.309 0.000 0.781 100 P CB -0.014 31.481 31.700 -0.340 0.000 1.088 101 H N -1.219 117.799 119.070 -0.088 0.000 2.630 101 H HA 0.318 4.873 4.556 -0.003 0.000 0.343 101 H C 0.773 176.049 175.328 -0.087 0.000 1.232 101 H CA -0.724 55.269 56.048 -0.092 0.000 1.294 101 H CB 2.044 31.730 29.762 -0.128 0.000 1.746 101 H HN -0.326 nan 8.280 nan 0.000 0.593 102 V N 0.047 120.011 119.914 0.082 0.000 3.497 102 V HA 0.200 4.318 4.120 -0.003 0.000 0.272 102 V C 0.061 176.154 176.094 -0.002 0.000 1.474 102 V CA 0.421 62.736 62.300 0.025 0.000 1.025 102 V CB 0.621 32.466 31.823 0.036 0.000 0.820 102 V HN 0.588 nan 8.190 nan 0.000 0.437 103 M N 0.756 120.343 119.600 -0.022 0.000 2.322 103 M HA 0.519 4.997 4.480 -0.003 0.000 0.286 103 M C -2.542 173.713 176.300 -0.075 0.000 1.111 103 M CA -0.316 54.958 55.300 -0.042 0.000 0.941 103 M CB 2.124 34.704 32.600 -0.033 0.000 1.671 103 M HN -0.006 nan 8.290 nan 0.000 0.470 104 L N 5.459 126.640 121.223 -0.070 0.000 2.381 104 L HA 0.889 5.227 4.340 -0.003 0.000 0.268 104 L C -0.735 176.108 176.870 -0.045 0.000 0.997 104 L CA -1.077 53.718 54.840 -0.075 0.000 0.818 104 L CB 2.157 44.167 42.059 -0.082 0.000 1.310 104 L HN 0.612 nan 8.230 nan 0.000 0.416 105 V N -0.890 118.999 119.914 -0.042 0.000 3.040 105 V HA 1.018 5.137 4.120 -0.003 0.000 0.312 105 V C 0.407 176.486 176.094 -0.025 0.000 1.115 105 V CA 0.237 62.517 62.300 -0.033 0.000 0.998 105 V CB 1.193 32.994 31.823 -0.036 0.000 1.042 105 V HN 1.001 nan 8.190 nan 0.000 0.433 106 G N 2.257 111.041 108.800 -0.027 0.000 2.566 106 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.280 106 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.280 106 G C 0.302 175.196 174.900 -0.009 0.000 1.225 106 G CA 0.895 45.980 45.100 -0.024 0.000 0.966 106 G HN 1.016 nan 8.290 nan 0.000 0.560 107 D N 0.684 121.084 120.400 0.000 0.000 2.116 107 D HA -0.096 4.542 4.640 -0.003 0.000 0.193 107 D C 2.555 178.875 176.300 0.034 0.000 0.998 107 D CA 2.426 56.437 54.000 0.019 0.000 0.836 107 D CB -1.117 39.695 40.800 0.020 0.000 0.951 107 D HN 0.822 nan 8.370 nan 0.000 0.449 108 G N 0.592 109.408 108.800 0.026 0.000 2.450 108 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.220 108 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.220 108 G C 1.687 176.630 174.900 0.072 0.000 1.130 108 G CA 1.250 46.375 45.100 0.041 0.000 0.760 108 G HN 0.433 nan 8.290 nan 0.000 0.557 109 A N 0.247 123.097 122.820 0.050 0.000 1.929 109 A HA 0.183 4.502 4.320 -0.003 0.000 0.216 109 A C 2.304 179.948 177.584 0.100 0.000 1.176 109 A CA 1.501 53.585 52.037 0.078 0.000 0.628 109 A CB -0.339 18.674 19.000 0.021 0.000 0.816 109 A HN 0.444 nan 8.150 nan 0.000 0.444 110 L N 0.198 121.455 121.223 0.057 0.000 2.056 110 L HA -0.108 4.230 4.340 -0.003 0.000 0.207 110 L C 2.074 178.987 176.870 0.072 0.000 1.078 110 L CA 2.406 57.276 54.840 0.050 0.000 0.749 110 L CB -0.736 41.356 42.059 0.055 0.000 0.901 110 L HN 0.508 nan 8.230 nan 0.000 0.433 111 E N -0.951 119.303 120.200 0.090 0.000 2.049 111 E HA -0.305 4.043 4.350 -0.003 0.000 0.198 111 E C 2.029 178.707 176.600 0.130 0.000 1.007 111 E CA 1.975 58.433 56.400 0.097 0.000 0.809 111 E CB -0.438 29.323 29.700 0.101 0.000 0.749 111 E HN 0.545 nan 8.360 nan 0.000 0.450 112 F N 1.253 121.222 119.950 0.032 0.000 2.102 112 F HA -0.176 4.350 4.527 -0.003 0.000 0.298 112 F C 2.175 178.017 175.800 0.071 0.000 1.105 112 F CA 1.439 59.467 58.000 0.046 0.000 1.239 112 F CB -0.613 38.408 39.000 0.035 0.000 0.991 112 F HN -0.029 nan 8.300 nan 0.000 0.474 113 A N 0.993 123.757 122.820 -0.093 0.000 1.892 113 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 113 A C 2.353 179.960 177.584 0.040 0.000 1.188 113 A CA 2.168 54.113 52.037 -0.152 0.000 0.631 113 A CB -1.375 17.517 19.000 -0.181 0.000 0.822 113 A HN 0.519 nan 8.150 nan 0.000 0.447 114 L N 0.388 121.626 121.223 0.024 0.000 2.083 114 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 114 L C 2.981 179.842 176.870 -0.015 0.000 1.083 114 L CA 1.626 56.486 54.840 0.033 0.000 0.752 114 L CB -0.612 41.464 42.059 0.028 0.000 0.899 114 L HN 0.652 nan 8.230 nan 0.000 0.433 115 S N -1.063 114.602 115.700 -0.059 0.000 2.423 115 S HA -0.160 4.308 4.470 -0.003 0.000 0.231 115 S C 1.761 176.283 174.600 -0.131 0.000 1.014 115 S CA 0.615 58.772 58.200 -0.072 0.000 0.965 115 S CB -0.172 63.008 63.200 -0.034 0.000 0.785 115 S HN 0.405 nan 8.310 nan 0.000 0.495 116 Q N 0.668 120.341 119.800 -0.212 0.000 2.365 116 Q HA 0.276 4.614 4.340 -0.003 0.000 0.203 116 Q C 1.382 177.274 176.000 -0.180 0.000 0.929 116 Q CA 0.648 56.336 55.803 -0.193 0.000 0.948 116 Q CB 0.068 28.669 28.738 -0.229 0.000 1.043 116 Q HN 0.830 nan 8.270 nan 0.000 0.505 117 G N 0.536 109.262 108.800 -0.123 0.000 2.157 117 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.239 117 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.239 117 G C -0.131 174.646 174.900 -0.205 0.000 0.982 117 G CA -0.364 44.635 45.100 -0.169 0.000 0.650 117 G HN 0.277 nan 8.290 nan 0.000 0.527 118 F N 0.944 120.835 119.950 -0.099 0.000 2.471 118 F HA 0.576 5.101 4.527 -0.003 0.000 0.353 118 F C 1.004 176.768 175.800 -0.059 0.000 1.113 118 F CA 0.085 58.041 58.000 -0.073 0.000 1.262 118 F CB 0.868 39.824 39.000 -0.073 0.000 1.146 118 F HN -0.091 nan 8.300 nan 0.000 0.578 119 K N 1.973 122.448 120.400 0.125 0.000 2.138 119 K HA 0.298 4.616 4.320 -0.003 0.000 0.263 119 K C -0.546 176.085 176.600 0.052 0.000 0.965 119 K CA -0.965 55.351 56.287 0.049 0.000 0.868 119 K CB 1.284 33.784 32.500 0.000 0.000 1.083 119 K HN 0.368 nan 8.250 nan 0.000 0.443 120 K N 2.094 122.506 120.400 0.019 0.000 2.322 120 K HA 0.100 4.419 4.320 -0.003 0.000 0.283 120 K C -0.765 175.820 176.600 -0.025 0.000 1.042 120 K CA 0.205 56.493 56.287 0.002 0.000 0.958 120 K CB 0.594 33.065 32.500 -0.049 0.000 0.984 120 K HN 0.561 nan 8.250 nan 0.000 0.473 121 E N 2.056 122.258 120.200 0.003 0.000 2.367 121 E HA 0.158 4.506 4.350 -0.003 0.000 0.273 121 E C -1.515 175.115 176.600 0.050 0.000 0.903 121 E CA -0.965 55.428 56.400 -0.011 0.000 0.764 121 E CB 1.344 31.019 29.700 -0.041 0.000 1.252 121 E HN 0.446 nan 8.360 nan 0.000 0.446 122 N N 2.595 121.315 118.700 0.032 0.000 2.426 122 N HA 0.179 4.917 4.740 -0.003 0.000 0.257 122 N C -0.288 175.295 175.510 0.121 0.000 1.002 122 N CA 0.018 53.127 53.050 0.098 0.000 0.942 122 N CB 0.632 39.160 38.487 0.068 0.000 1.112 122 N HN 0.500 nan 8.380 nan 0.000 0.499 123 L N 2.216 123.526 121.223 0.146 0.000 2.607 123 L HA 0.287 4.626 4.340 -0.003 0.000 0.228 123 L C 0.368 177.339 176.870 0.170 0.000 1.123 123 L CA -0.251 54.720 54.840 0.217 0.000 0.890 123 L CB -0.056 42.078 42.059 0.126 0.000 1.103 123 L HN 0.379 nan 8.230 nan 0.000 0.468 124 L N 1.947 123.229 121.223 0.098 0.000 2.268 124 L HA 0.268 4.606 4.340 -0.003 0.000 0.289 124 L C 0.791 177.693 176.870 0.053 0.000 1.064 124 L CA -0.008 54.849 54.840 0.028 0.000 0.824 124 L CB 0.846 42.898 42.059 -0.010 0.000 1.202 124 L HN 0.100 nan 8.230 nan 0.000 0.433 125 T N 1.783 116.332 114.554 -0.009 0.000 2.868 125 T HA 0.440 4.788 4.350 -0.003 0.000 0.292 125 T C 1.430 176.134 174.700 0.007 0.000 1.028 125 T CA -0.155 61.927 62.100 -0.029 0.000 1.059 125 T CB 1.207 69.977 68.868 -0.165 0.000 0.991 125 T HN 0.710 nan 8.240 nan 0.000 0.531 126 A N 0.481 123.311 122.820 0.018 0.000 1.917 126 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 126 A C 2.303 179.905 177.584 0.029 0.000 1.182 126 A CA 2.068 54.125 52.037 0.034 0.000 0.633 126 A CB -1.171 17.845 19.000 0.027 0.000 0.819 126 A HN 1.052 nan 8.150 nan 0.000 0.448 127 E N -0.365 119.834 120.200 -0.002 0.000 2.077 127 E HA -0.157 4.192 4.350 -0.003 0.000 0.193 127 E C 2.112 178.721 176.600 0.015 0.000 0.989 127 E CA 1.411 57.808 56.400 -0.005 0.000 0.800 127 E CB -0.111 29.565 29.700 -0.040 0.000 0.746 127 E HN 0.549 nan 8.360 nan 0.000 0.452 128 S N 0.227 115.928 115.700 0.001 0.000 2.406 128 S HA -0.142 4.326 4.470 -0.003 0.000 0.228 128 S C 1.755 176.428 174.600 0.122 0.000 1.020 128 S CA 1.021 59.235 58.200 0.023 0.000 0.965 128 S CB -0.134 63.043 63.200 -0.038 0.000 0.798 128 S HN 0.344 nan 8.310 nan 0.000 0.488 129 E N 1.451 121.738 120.200 0.145 0.000 2.077 129 E HA -0.167 4.182 4.350 -0.003 0.000 0.193 129 E C 2.118 178.886 176.600 0.280 0.000 0.989 129 E CA 0.992 57.569 56.400 0.296 0.000 0.800 129 E CB -0.035 29.803 29.700 0.230 0.000 0.746 129 E HN 0.311 nan 8.360 nan 0.000 0.452 130 K N 0.576 121.065 120.400 0.149 0.000 1.991 130 K HA -0.230 4.088 4.320 -0.003 0.000 0.212 130 K C 1.995 178.654 176.600 0.098 0.000 1.049 130 K CA 1.945 58.288 56.287 0.092 0.000 0.932 130 K CB -0.082 32.451 32.500 0.056 0.000 0.717 130 K HN 0.163 nan 8.250 nan 0.000 0.441 131 E N -0.559 119.707 120.200 0.110 0.000 2.110 131 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 131 E C 1.679 178.400 176.600 0.202 0.000 0.988 131 E CA 1.265 57.737 56.400 0.119 0.000 0.804 131 E CB -0.248 29.505 29.700 0.088 0.000 0.745 131 E HN 0.471 nan 8.360 nan 0.000 0.458 132 W N 2.320 123.659 121.300 0.066 0.000 2.355 132 W HA -0.171 4.487 4.660 -0.003 0.000 0.309 132 W C 1.659 178.301 176.519 0.205 0.000 1.206 132 W CA 1.403 58.820 57.345 0.119 0.000 1.284 132 W CB -0.144 29.350 29.460 0.057 0.000 1.145 132 W HN -0.191 nan 8.180 nan 0.000 0.502 133 K N 0.057 120.339 120.400 -0.197 0.000 2.097 133 K HA -0.183 4.136 4.320 -0.003 0.000 0.206 133 K C 1.903 178.399 176.600 -0.173 0.000 1.049 133 K CA 1.906 57.961 56.287 -0.387 0.000 0.933 133 K CB -0.320 32.028 32.500 -0.253 0.000 0.717 133 K HN 0.309 nan 8.250 nan 0.000 0.442 134 E N -0.160 120.020 120.200 -0.033 0.000 2.077 134 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 134 E C 1.738 178.353 176.600 0.026 0.000 0.989 134 E CA 1.217 57.615 56.400 -0.002 0.000 0.800 134 E CB -0.176 29.548 29.700 0.040 0.000 0.746 134 E HN 0.413 nan 8.360 nan 0.000 0.452 135 W N 1.653 122.907 121.300 -0.077 0.000 2.363 135 W HA -0.122 4.536 4.660 -0.003 0.000 0.296 135 W C 1.664 178.127 176.519 -0.093 0.000 1.212 135 W CA 1.118 58.434 57.345 -0.049 0.000 1.260 135 W CB -0.129 29.344 29.460 0.022 0.000 1.131 135 W HN -0.052 nan 8.180 nan 0.000 0.530 136 L N 0.855 121.966 121.223 -0.187 0.000 2.131 136 L HA -0.223 4.116 4.340 -0.003 0.000 0.210 136 L C 2.606 179.259 176.870 -0.362 0.000 1.092 136 L CA 1.793 56.399 54.840 -0.391 0.000 0.759 136 L CB -0.929 40.899 42.059 -0.385 0.000 0.903 136 L HN 0.017 nan 8.230 nan 0.000 0.435 137 K N -0.182 120.062 120.400 -0.261 0.000 2.025 137 K HA -0.067 4.251 4.320 -0.003 0.000 0.207 137 K C 0.914 177.383 176.600 -0.218 0.000 1.049 137 K CA 1.091 57.259 56.287 -0.200 0.000 0.933 137 K CB 0.027 32.444 32.500 -0.137 0.000 0.714 137 K HN 0.221 nan 8.250 nan 0.000 0.438 138 T N 0.000 114.411 114.554 -0.238 0.000 3.816 138 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 138 T CA 0.000 61.961 62.100 -0.231 0.000 1.349 138 T CB 0.000 68.773 68.868 -0.159 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658