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_C 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 0.057 0.000 1.280 3 N CA 0.000 53.074 53.050 0.040 0.000 0.885 3 N CB 0.000 38.505 38.487 0.031 0.000 1.341 4 K N 1.338 121.779 120.400 0.068 0.000 2.532 4 K HA 0.743 5.062 4.320 -0.001 0.000 0.265 4 K C -2.559 174.095 176.600 0.090 0.000 0.948 4 K CA -1.295 55.039 56.287 0.077 0.000 0.842 4 K CB 1.482 34.006 32.500 0.040 0.000 1.392 4 K HN 0.104 nan 8.250 nan 0.000 0.436 5 P HA 0.361 nan 4.420 nan 0.000 0.274 5 P C -0.968 176.524 177.300 0.320 0.000 1.237 5 P CA -0.485 62.677 63.100 0.103 0.000 0.793 5 P CB 0.895 32.536 31.700 -0.098 0.000 0.977 6 I N 0.179 120.907 120.570 0.263 0.000 2.722 6 I HA 0.351 4.520 4.170 -0.001 0.000 0.292 6 I C -1.487 174.744 176.117 0.190 0.000 1.267 6 I CA -0.916 60.536 61.300 0.252 0.000 1.036 6 I CB 2.231 40.301 38.000 0.116 0.000 1.281 6 I HN 0.104 nan 8.210 nan 0.000 0.423 7 V N 6.711 126.730 119.914 0.174 0.000 2.604 7 V HA 0.626 4.745 4.120 -0.001 0.000 0.305 7 V C -0.493 175.624 176.094 0.037 0.000 1.043 7 V CA -0.688 61.681 62.300 0.116 0.000 0.888 7 V CB 1.552 33.463 31.823 0.148 0.000 0.995 7 V HN 0.531 nan 8.190 nan 0.000 0.429 8 L N 3.215 124.445 121.223 0.012 0.000 2.401 8 L HA 0.922 5.261 4.340 -0.001 0.000 0.266 8 L C -0.162 176.690 176.870 -0.030 0.000 0.991 8 L CA -0.409 54.415 54.840 -0.027 0.000 0.818 8 L CB 2.245 44.277 42.059 -0.045 0.000 1.321 8 L HN 0.881 nan 8.230 nan 0.000 0.413 9 S N -0.721 114.946 115.700 -0.055 0.000 2.651 9 S HA 0.708 5.178 4.470 -0.001 0.000 0.279 9 S C -0.410 174.112 174.600 -0.130 0.000 1.148 9 S CA -0.742 57.424 58.200 -0.057 0.000 0.837 9 S CB 1.931 65.124 63.200 -0.013 0.000 1.138 9 S HN 0.677 nan 8.310 nan 0.000 0.478 10 T N -1.358 113.108 114.554 -0.148 0.000 2.909 10 T HA 0.600 4.950 4.350 -0.001 0.000 0.289 10 T C -0.468 174.014 174.700 -0.363 0.000 1.005 10 T CA -0.347 61.554 62.100 -0.331 0.000 1.084 10 T CB -0.585 68.062 68.868 -0.368 0.000 0.975 10 T HN 0.980 nan 8.240 nan 0.000 0.509 11 W N 0.407 121.459 121.300 -0.413 0.000 3.078 11 W HA -0.249 4.411 4.660 -0.001 0.000 0.319 11 W C 1.343 177.533 176.519 -0.547 0.000 0.167 11 W CA 0.127 57.117 57.345 -0.592 0.000 0.459 11 W CB -0.915 27.848 29.460 -1.162 0.000 2.859 11 W HN 0.846 nan 8.180 nan 0.000 0.416 12 N N -0.001 118.624 118.700 -0.125 0.000 2.166 12 N HA -0.165 4.574 4.740 -0.001 0.000 0.186 12 N C 1.359 176.792 175.510 -0.127 0.000 1.019 12 N CA 1.816 54.822 53.050 -0.074 0.000 0.856 12 N CB -0.352 38.167 38.487 0.054 0.000 0.993 12 N HN 0.382 nan 8.380 nan 0.000 0.426 13 F N -0.053 119.864 119.950 -0.056 0.000 2.546 13 F HA 0.233 4.760 4.527 -0.001 0.000 0.298 13 F C 2.160 177.680 175.800 -0.468 0.000 1.120 13 F CA 0.161 57.936 58.000 -0.375 0.000 1.456 13 F CB -1.019 37.935 39.000 -0.077 0.000 1.088 13 F HN -0.192 nan 8.300 nan 0.000 0.572 14 G N 1.262 109.926 108.800 -0.226 0.000 2.498 14 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.219 14 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.219 14 G C 1.663 176.479 174.900 -0.140 0.000 1.119 14 G CA 0.664 45.688 45.100 -0.127 0.000 0.766 14 G HN 0.465 nan 8.290 nan 0.000 0.552 15 L N 0.530 121.636 121.223 -0.194 0.000 1.994 15 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 15 L C 2.921 179.787 176.870 -0.006 0.000 1.071 15 L CA 1.510 56.298 54.840 -0.086 0.000 0.745 15 L CB -0.435 41.611 42.059 -0.021 0.000 0.892 15 L HN 0.451 nan 8.230 nan 0.000 0.431 16 H N -1.290 117.828 119.070 0.080 0.000 2.502 16 H HA 0.083 4.638 4.556 -0.001 0.000 0.283 16 H C 2.122 177.507 175.328 0.096 0.000 1.015 16 H CA 0.922 57.018 56.048 0.081 0.000 1.298 16 H CB -0.310 29.502 29.762 0.084 0.000 1.411 16 H HN 0.347 nan 8.280 nan 0.000 0.556 17 A N 1.972 124.854 122.820 0.103 0.000 1.930 17 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 17 A C 2.151 179.801 177.584 0.110 0.000 1.175 17 A CA 1.334 53.447 52.037 0.126 0.000 0.627 17 A CB -0.360 18.709 19.000 0.114 0.000 0.815 17 A HN 0.299 nan 8.150 nan 0.000 0.443 18 N N 0.181 118.927 118.700 0.076 0.000 2.166 18 N HA -0.114 4.626 4.740 -0.001 0.000 0.186 18 N C 1.609 177.200 175.510 0.136 0.000 1.019 18 N CA 1.424 54.525 53.050 0.085 0.000 0.856 18 N CB -0.527 37.970 38.487 0.016 0.000 0.993 18 N HN 0.233 nan 8.380 nan 0.000 0.426 19 V N 0.948 120.935 119.914 0.121 0.000 2.332 19 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 19 V C 2.296 178.505 176.094 0.191 0.000 1.055 19 V CA 1.638 64.028 62.300 0.150 0.000 1.038 19 V CB -0.451 31.446 31.823 0.124 0.000 0.651 19 V HN 0.235 nan 8.190 nan 0.000 0.450 20 E N 0.370 120.664 120.200 0.157 0.000 2.047 20 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 20 E C 2.210 178.891 176.600 0.135 0.000 0.987 20 E CA 1.525 58.006 56.400 0.134 0.000 0.799 20 E CB -0.575 29.196 29.700 0.119 0.000 0.752 20 E HN 0.522 nan 8.360 nan 0.000 0.449 21 A N 0.389 123.300 122.820 0.151 0.000 1.972 21 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 21 A C 2.165 179.854 177.584 0.177 0.000 1.169 21 A CA 1.292 53.414 52.037 0.143 0.000 0.635 21 A CB -1.154 17.936 19.000 0.150 0.000 0.810 21 A HN 0.621 nan 8.150 nan 0.000 0.446 22 W N 0.900 122.214 121.300 0.024 0.000 2.467 22 W HA -0.095 4.565 4.660 -0.001 0.000 0.275 22 W C 1.584 178.114 176.519 0.018 0.000 1.239 22 W CA 1.434 58.790 57.345 0.019 0.000 1.266 22 W CB -0.036 29.435 29.460 0.019 0.000 1.112 22 W HN 0.363 nan 8.180 nan 0.000 0.576 23 K N -0.160 120.301 120.400 0.101 0.000 2.152 23 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 23 K C 1.709 178.258 176.600 -0.084 0.000 1.048 23 K CA 1.521 57.813 56.287 0.007 0.000 0.933 23 K CB -0.359 32.172 32.500 0.051 0.000 0.721 23 K HN 0.048 nan 8.250 nan 0.000 0.447 24 V N 1.411 121.278 119.914 -0.079 0.000 2.331 24 V HA -0.161 3.959 4.120 -0.001 0.000 0.242 24 V C 2.146 178.123 176.094 -0.195 0.000 1.034 24 V CA 1.301 63.542 62.300 -0.098 0.000 1.027 24 V CB -0.312 31.484 31.823 -0.045 0.000 0.667 24 V HN 0.236 nan 8.190 nan 0.000 0.457 25 L N 0.981 122.033 121.223 -0.285 0.000 2.093 25 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 25 L C 2.657 179.128 176.870 -0.664 0.000 1.085 25 L CA 1.815 56.396 54.840 -0.433 0.000 0.755 25 L CB -0.699 41.088 42.059 -0.454 0.000 0.904 25 L HN 0.544 nan 8.230 nan 0.000 0.435 26 S N -0.756 114.375 115.700 -0.947 0.000 2.474 26 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 26 S C 1.577 175.971 174.600 -0.343 0.000 0.997 26 S CA 0.627 58.371 58.200 -0.759 0.000 0.949 26 S CB -0.244 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 0.961 121.202 120.400 -0.266 0.000 2.446 27 K HA 0.296 4.615 4.320 -0.001 0.000 0.203 27 K C 0.955 177.478 176.600 -0.129 0.000 1.027 27 K CA 0.274 56.470 56.287 -0.151 0.000 1.166 27 K CB -0.066 32.368 32.500 -0.109 0.000 0.869 27 K HN 0.503 nan 8.250 nan 0.000 0.504 28 G N 1.390 110.095 108.800 -0.158 0.000 2.160 28 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.251 28 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.251 28 G C 0.409 175.253 174.900 -0.093 0.000 1.008 28 G CA 0.005 45.036 45.100 -0.114 0.000 0.724 28 G HN 0.500 nan 8.290 nan 0.000 0.514 29 G N -0.708 108.028 108.800 -0.107 0.000 2.616 29 G HA2 0.534 4.493 3.960 -0.001 0.000 0.268 29 G HA3 0.534 4.493 3.960 -0.001 0.000 0.268 29 G C 0.221 175.084 174.900 -0.061 0.000 1.213 29 G CA -0.467 44.589 45.100 -0.074 0.000 0.926 29 G HN 0.473 nan 8.290 nan 0.000 0.523 30 K N 0.042 120.420 120.400 -0.038 0.000 2.270 30 K HA 0.367 4.687 4.320 -0.001 0.000 0.276 30 K C 1.346 177.933 176.600 -0.021 0.000 1.023 30 K CA 0.169 56.441 56.287 -0.025 0.000 0.955 30 K CB 1.465 33.957 32.500 -0.013 0.000 0.975 30 K HN 0.413 nan 8.250 nan 0.000 0.471 31 A N 3.130 125.941 122.820 -0.015 0.000 1.940 31 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 31 A C 1.916 179.503 177.584 0.004 0.000 1.176 31 A CA 1.403 53.438 52.037 -0.004 0.000 0.631 31 A CB -0.445 18.554 19.000 -0.001 0.000 0.814 31 A HN 0.719 nan 8.150 nan 0.000 0.446 32 L N 0.088 121.313 121.223 0.003 0.000 2.042 32 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 32 L C 1.673 178.554 176.870 0.018 0.000 1.076 32 L CA 2.474 57.320 54.840 0.011 0.000 0.749 32 L CB -0.544 41.521 42.059 0.011 0.000 0.893 32 L HN 0.372 nan 8.230 nan 0.000 0.432 33 D N -0.568 119.840 120.400 0.013 0.000 2.149 33 D HA -0.087 4.552 4.640 -0.001 0.000 0.201 33 D C 2.158 178.471 176.300 0.021 0.000 0.972 33 D CA 1.319 55.329 54.000 0.016 0.000 0.835 33 D CB -0.034 40.769 40.800 0.005 0.000 0.966 33 D HN 0.482 nan 8.370 nan 0.000 0.476 34 A N 1.188 124.017 122.820 0.015 0.000 1.877 34 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 34 A C 2.519 180.132 177.584 0.049 0.000 1.186 34 A CA 2.216 54.270 52.037 0.028 0.000 0.620 34 A CB -0.916 18.096 19.000 0.020 0.000 0.822 34 A HN 0.227 nan 8.150 nan 0.000 0.443 35 V N -1.851 118.089 119.914 0.044 0.000 2.515 35 V HA -0.196 3.923 4.120 -0.001 0.000 0.250 35 V C 2.128 178.255 176.094 0.054 0.000 1.058 35 V CA 2.363 64.693 62.300 0.050 0.000 1.064 35 V CB -0.923 30.923 31.823 0.038 0.000 0.675 35 V HN 0.668 nan 8.190 nan 0.000 0.461 36 E N 0.920 121.150 120.200 0.050 0.000 2.031 36 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 36 E C 2.304 178.942 176.600 0.064 0.000 0.994 36 E CA 1.662 58.096 56.400 0.057 0.000 0.800 36 E CB -0.142 29.591 29.700 0.056 0.000 0.752 36 E HN 0.667 nan 8.360 nan 0.000 0.447 37 K N -0.258 120.178 120.400 0.059 0.000 2.057 37 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 37 K C 2.154 178.800 176.600 0.077 0.000 1.049 37 K CA 1.074 57.399 56.287 0.063 0.000 0.931 37 K CB -0.338 32.194 32.500 0.054 0.000 0.714 37 K HN 0.239 nan 8.250 nan 0.000 0.440 38 G N 1.189 110.038 108.800 0.082 0.000 2.480 38 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.216 38 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.216 38 G C 1.605 176.567 174.900 0.103 0.000 1.200 38 G CA 1.459 46.617 45.100 0.097 0.000 0.782 38 G HN 0.275 nan 8.290 nan 0.000 0.554 39 V N -1.285 118.686 119.914 0.095 0.000 2.667 39 V HA 0.052 4.171 4.120 -0.001 0.000 0.252 39 V C 2.531 178.682 176.094 0.095 0.000 1.065 39 V CA 1.756 64.118 62.300 0.103 0.000 1.083 39 V CB -0.606 31.272 31.823 0.091 0.000 0.692 39 V HN 0.293 nan 8.190 nan 0.000 0.468 40 R N -0.106 120.446 120.500 0.086 0.000 2.127 40 R HA -0.083 4.256 4.340 -0.001 0.000 0.238 40 R C 2.261 178.612 176.300 0.085 0.000 1.134 40 R CA 1.757 57.907 56.100 0.083 0.000 0.975 40 R CB -0.626 29.722 30.300 0.079 0.000 0.865 40 R HN 0.544 nan 8.270 nan 0.000 0.447 41 L N 0.601 121.881 121.223 0.094 0.000 2.042 41 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 41 L C 1.979 178.909 176.870 0.100 0.000 1.076 41 L CA 1.664 56.565 54.840 0.102 0.000 0.749 41 L CB -0.197 41.939 42.059 0.128 0.000 0.893 41 L HN -0.093 nan 8.230 nan 0.000 0.432 42 V N -0.588 119.386 119.914 0.100 0.000 2.488 42 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 42 V C 2.406 178.511 176.094 0.019 0.000 1.046 42 V CA 1.661 63.992 62.300 0.052 0.000 1.053 42 V CB -0.589 31.282 31.823 0.079 0.000 0.679 42 V HN 0.471 nan 8.190 nan 0.000 0.458 43 E N 0.133 120.364 120.200 0.051 0.000 2.118 43 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 43 E C 1.835 178.499 176.600 0.108 0.000 0.992 43 E CA 1.457 57.895 56.400 0.062 0.000 0.804 43 E CB -0.164 29.577 29.700 0.068 0.000 0.741 43 E HN 0.563 nan 8.360 nan 0.000 0.458 44 D N 0.842 121.306 120.400 0.106 0.000 2.224 44 D HA -0.096 4.543 4.640 -0.001 0.000 0.205 44 D C 0.400 176.812 176.300 0.188 0.000 0.965 44 D CA 0.760 54.847 54.000 0.144 0.000 0.852 44 D CB -0.226 40.632 40.800 0.097 0.000 0.947 44 D HN 0.020 nan 8.370 nan 0.000 0.494 45 D N 0.782 121.233 120.400 0.085 0.000 2.344 45 D HA 0.019 4.658 4.640 -0.001 0.000 0.253 45 D C -1.517 174.727 176.300 -0.094 0.000 1.255 45 D CA -1.898 52.109 54.000 0.012 0.000 0.894 45 D CB 1.365 42.152 40.800 -0.023 0.000 1.067 45 D HN 0.019 nan 8.370 nan 0.000 0.492 46 P HA -0.142 nan 4.420 nan 0.000 0.225 46 P C 1.031 178.146 177.300 -0.308 0.000 1.148 46 P CA 1.013 63.804 63.100 -0.514 0.000 0.779 46 P CB 0.001 31.256 31.700 -0.741 0.000 0.780 47 T N -4.176 110.260 114.554 -0.196 0.000 3.067 47 T HA 0.024 4.373 4.350 -0.001 0.000 0.257 47 T C 0.803 175.398 174.700 -0.176 0.000 1.105 47 T CA 0.151 62.156 62.100 -0.158 0.000 1.104 47 T CB -0.424 68.378 68.868 -0.109 0.000 0.925 47 T HN -0.116 nan 8.240 nan 0.000 0.498 48 E N 1.766 121.839 120.200 -0.211 0.000 2.001 48 E HA 0.294 4.644 4.350 -0.001 0.000 0.279 48 E C 0.503 176.934 176.600 -0.282 0.000 1.045 48 E CA -0.512 55.702 56.400 -0.310 0.000 0.833 48 E CB 0.398 29.835 29.700 -0.437 0.000 1.077 48 E HN 0.343 nan 8.360 nan 0.000 0.397 49 R N 2.058 122.409 120.500 -0.248 0.000 2.335 49 R HA 0.056 4.395 4.340 -0.001 0.000 0.223 49 R C 0.923 177.114 176.300 -0.181 0.000 0.940 49 R CA 0.728 56.712 56.100 -0.194 0.000 1.086 49 R CB 0.193 30.399 30.300 -0.157 0.000 1.073 49 R HN 0.408 nan 8.270 nan 0.000 0.504 50 S N -1.446 114.122 115.700 -0.220 0.000 2.539 50 S HA 0.183 4.652 4.470 -0.001 0.000 0.221 50 S C 0.314 174.846 174.600 -0.114 0.000 0.987 50 S CA -0.448 57.658 58.200 -0.157 0.000 0.929 50 S CB 0.723 63.833 63.200 -0.151 0.000 0.832 50 S HN -0.086 nan 8.310 nan 0.000 0.492 51 V N 1.031 120.863 119.914 -0.136 0.000 2.733 51 V HA 0.724 4.843 4.120 -0.001 0.000 0.306 51 V C 1.017 177.080 176.094 -0.052 0.000 1.084 51 V CA -0.172 62.084 62.300 -0.073 0.000 0.905 51 V CB 0.783 32.563 31.823 -0.072 0.000 1.010 51 V HN 0.601 nan 8.190 nan 0.000 0.424 52 G N 3.408 112.201 108.800 -0.011 0.000 2.611 52 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.301 52 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.301 52 G C -0.161 174.782 174.900 0.070 0.000 1.233 52 G CA 0.832 45.952 45.100 0.033 0.000 0.993 52 G HN 1.358 nan 8.290 nan 0.000 0.553 53 Y N 3.056 123.331 120.300 -0.043 0.000 2.632 53 Y HA 0.372 4.921 4.550 -0.001 0.000 0.329 53 Y C 1.614 177.481 175.900 -0.054 0.000 1.174 53 Y CA 0.820 58.897 58.100 -0.038 0.000 1.469 53 Y CB 0.331 38.779 38.460 -0.020 0.000 1.242 53 Y HN 2.183 nan 8.280 nan 0.000 0.540 54 G N 3.287 111.950 108.800 -0.228 0.000 2.195 54 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.246 54 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.246 54 G C 0.661 175.464 174.900 -0.162 0.000 0.984 54 G CA -0.006 44.916 45.100 -0.297 0.000 0.633 54 G HN 1.283 nan 8.290 nan 0.000 0.525 55 G N 0.274 109.009 108.800 -0.109 0.000 2.391 55 G HA2 0.397 4.356 3.960 -0.001 0.000 0.234 55 G HA3 0.397 4.356 3.960 -0.001 0.000 0.234 55 G C 0.392 175.222 174.900 -0.116 0.000 1.284 55 G CA 0.001 45.035 45.100 -0.109 0.000 0.873 55 G HN 0.653 nan 8.290 nan 0.000 0.549 56 R N 3.027 123.453 120.500 -0.123 0.000 2.401 56 R HA 0.168 4.507 4.340 -0.001 0.000 0.299 56 R C -1.669 174.529 176.300 -0.171 0.000 1.064 56 R CA -0.952 55.069 56.100 -0.132 0.000 1.000 56 R CB 0.514 30.735 30.300 -0.131 0.000 0.973 56 R HN 0.469 nan 8.270 nan 0.000 0.438 57 P HA -0.024 nan 4.420 nan 0.000 0.274 57 P C -0.831 176.286 177.300 -0.305 0.000 1.260 57 P CA -0.415 62.504 63.100 -0.301 0.000 0.793 57 P CB 0.475 31.892 31.700 -0.472 0.000 1.048 58 D N -0.217 120.012 120.400 -0.284 0.000 2.393 58 D HA 0.042 4.681 4.640 -0.001 0.000 0.246 58 D C 1.365 177.528 176.300 -0.228 0.000 1.275 58 D CA -0.307 53.559 54.000 -0.222 0.000 0.979 58 D CB 0.208 40.920 40.800 -0.147 0.000 1.101 58 D HN 0.229 nan 8.370 nan 0.000 0.505 59 R N -0.648 119.804 120.500 -0.079 0.000 2.133 59 R HA -0.142 4.197 4.340 -0.001 0.000 0.247 59 R C 0.754 177.293 176.300 0.399 0.000 1.151 59 R CA 1.869 58.083 56.100 0.190 0.000 0.971 59 R CB -0.340 30.122 30.300 0.269 0.000 0.866 59 R HN 0.537 nan 8.270 nan 0.000 0.447 60 D N -1.692 118.787 120.400 0.132 0.000 2.349 60 D HA 0.109 4.748 4.640 -0.001 0.000 0.214 60 D C 0.976 177.163 176.300 -0.187 0.000 1.063 60 D CA 0.889 54.988 54.000 0.165 0.000 0.847 60 D CB 1.071 41.921 40.800 0.084 0.000 0.933 60 D HN 0.471 nan 8.370 nan 0.000 0.513 61 G N 1.475 109.795 108.800 -0.800 0.000 2.163 61 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.213 61 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.213 61 G C 0.221 174.662 174.900 -0.766 0.000 0.991 61 G CA -0.593 43.542 45.100 -1.609 0.000 0.653 61 G HN 0.245 nan 8.290 nan 0.000 0.518 62 R N -0.203 120.026 120.500 -0.452 0.000 2.428 62 R HA 0.592 4.931 4.340 -0.001 0.000 0.294 62 R C -0.283 175.859 176.300 -0.265 0.000 1.000 62 R CA -0.689 55.236 56.100 -0.292 0.000 0.960 62 R CB 2.201 32.379 30.300 -0.204 0.000 1.076 62 R HN 0.050 nan 8.270 nan 0.000 0.475 63 V N 2.640 122.419 119.914 -0.226 0.000 2.364 63 V HA 0.232 4.351 4.120 -0.001 0.000 0.272 63 V C 0.206 176.193 176.094 -0.177 0.000 1.036 63 V CA -0.363 61.828 62.300 -0.181 0.000 0.880 63 V CB 1.211 32.955 31.823 -0.131 0.000 0.991 63 V HN 0.925 nan 8.190 nan 0.000 0.460 64 T N 4.494 118.961 114.554 -0.145 0.000 2.841 64 T HA 0.774 5.124 4.350 -0.001 0.000 0.285 64 T C -0.847 173.798 174.700 -0.091 0.000 0.991 64 T CA -0.642 61.384 62.100 -0.124 0.000 0.966 64 T CB 1.134 69.935 68.868 -0.112 0.000 0.962 64 T HN 0.295 nan 8.240 nan 0.000 0.438 65 L N 2.577 123.754 121.223 -0.077 0.000 2.334 65 L HA 0.715 5.055 4.340 -0.001 0.000 0.272 65 L C -0.585 176.260 176.870 -0.041 0.000 1.020 65 L CA -1.141 53.667 54.840 -0.053 0.000 0.812 65 L CB 1.574 43.606 42.059 -0.044 0.000 1.264 65 L HN 0.670 nan 8.230 nan 0.000 0.439 66 D N 1.389 121.773 120.400 -0.026 0.000 2.738 66 D HA 0.760 5.399 4.640 -0.001 0.000 0.237 66 D C -0.923 175.374 176.300 -0.006 0.000 1.123 66 D CA -0.249 53.740 54.000 -0.018 0.000 0.856 66 D CB 2.539 43.331 40.800 -0.013 0.000 1.552 66 D HN 0.650 nan 8.370 nan 0.000 0.480 67 A N 0.397 123.214 122.820 -0.005 0.000 2.604 67 A HA 0.756 5.076 4.320 -0.001 0.000 0.295 67 A C -0.872 176.715 177.584 0.004 0.000 1.067 67 A CA -0.743 51.297 52.037 0.005 0.000 0.683 67 A CB 1.244 20.247 19.000 0.005 0.000 1.281 67 A HN 0.903 nan 8.150 nan 0.000 0.407 68 C N 0.419 119.725 119.300 0.010 0.000 3.173 68 C HA 0.921 5.381 4.460 -0.001 0.000 0.310 68 C C -0.931 174.066 174.990 0.011 0.000 1.306 68 C CA -0.716 58.306 59.018 0.008 0.000 1.426 68 C CB 0.520 28.262 27.740 0.004 0.000 1.800 68 C HN 1.348 nan 8.230 nan 0.000 0.470 69 I N 2.094 122.669 120.570 0.010 0.000 2.769 69 I HA 0.769 4.939 4.170 -0.001 0.000 0.298 69 I C -1.209 174.906 176.117 -0.004 0.000 1.128 69 I CA -1.072 60.233 61.300 0.009 0.000 1.031 69 I CB 2.019 40.032 38.000 0.023 0.000 1.235 69 I HN 1.049 nan 8.210 nan 0.000 0.423 70 M N 6.527 126.116 119.600 -0.018 0.000 2.324 70 M HA 0.331 4.810 4.480 -0.001 0.000 0.288 70 M C -1.720 174.551 176.300 -0.049 0.000 1.097 70 M CA -0.513 54.761 55.300 -0.044 0.000 0.928 70 M CB 1.534 34.086 32.600 -0.079 0.000 1.648 70 M HN 0.703 nan 8.290 nan 0.000 0.460 71 D N 3.218 123.591 120.400 -0.045 0.000 2.496 71 D HA 0.135 4.774 4.640 -0.001 0.000 0.283 71 D C 0.600 176.863 176.300 -0.062 0.000 1.214 71 D CA -0.001 53.978 54.000 -0.035 0.000 1.089 71 D CB 0.205 41.001 40.800 -0.008 0.000 1.141 71 D HN 0.666 nan 8.370 nan 0.000 0.580 72 E N -0.795 119.384 120.200 -0.035 0.000 2.482 72 E HA -0.139 4.210 4.350 -0.001 0.000 0.196 72 E C -0.112 176.484 176.600 -0.007 0.000 1.047 72 E CA 0.427 56.808 56.400 -0.032 0.000 0.869 72 E CB -0.517 29.178 29.700 -0.008 0.000 0.836 72 E HN 0.384 nan 8.360 nan 0.000 0.520 73 N N -0.536 118.174 118.700 0.018 0.000 2.646 73 N HA 0.081 4.820 4.740 -0.001 0.000 0.303 73 N C -1.311 174.316 175.510 0.196 0.000 1.921 73 N CA -0.539 52.577 53.050 0.111 0.000 0.872 73 N CB -0.530 38.008 38.487 0.085 0.000 1.327 73 N HN 0.044 nan 8.380 nan 0.000 0.492 74 Y N -1.669 118.634 120.300 0.005 0.000 4.324 74 Y HA -0.334 4.215 4.550 -0.000 0.000 0.224 74 Y C -0.115 175.788 175.900 0.005 0.000 1.113 74 Y CA 0.523 58.626 58.100 0.004 0.000 1.887 74 Y CB -1.740 36.722 38.460 0.003 0.000 1.602 74 Y HN 0.391 nan 8.280 nan 0.000 0.654 75 N N 1.567 120.317 118.700 0.084 0.000 2.499 75 N HA 0.651 5.391 4.740 -0.001 0.000 0.281 75 N C 0.027 175.555 175.510 0.029 0.000 1.098 75 N CA 0.209 53.294 53.050 0.059 0.000 0.979 75 N CB 1.289 39.801 38.487 0.043 0.000 1.121 75 N HN 0.468 nan 8.380 nan 0.000 0.466 76 I N -2.519 118.071 120.570 0.033 0.000 2.802 76 I HA 0.805 4.975 4.170 -0.001 0.000 0.298 76 I C -0.100 176.028 176.117 0.018 0.000 1.176 76 I CA -1.154 60.157 61.300 0.019 0.000 1.025 76 I CB 2.450 40.465 38.000 0.025 0.000 1.243 76 I HN 0.358 nan 8.210 nan 0.000 0.424 77 G N 1.641 110.449 108.800 0.013 0.000 2.682 77 G HA2 0.652 4.612 3.960 -0.001 0.000 0.300 77 G HA3 0.652 4.612 3.960 -0.001 0.000 0.300 77 G C -1.722 173.181 174.900 0.005 0.000 1.391 77 G CA -0.658 44.449 45.100 0.011 0.000 0.990 77 G HN 0.829 nan 8.290 nan 0.000 0.501 78 S N -0.377 115.320 115.700 -0.005 0.000 2.535 78 S HA 0.713 5.182 4.470 -0.001 0.000 0.272 78 S C -0.869 173.720 174.600 -0.017 0.000 1.149 78 S CA -0.172 58.023 58.200 -0.008 0.000 0.888 78 S CB 1.486 64.681 63.200 -0.008 0.000 1.110 78 S HN 1.883 nan 8.310 nan 0.000 0.463 79 V N 1.019 120.923 119.914 -0.016 0.000 2.876 79 V HA 1.076 5.196 4.120 -0.001 0.000 0.312 79 V C -0.276 175.804 176.094 -0.023 0.000 1.085 79 V CA -0.497 61.790 62.300 -0.021 0.000 0.945 79 V CB 1.047 32.855 31.823 -0.025 0.000 1.017 79 V HN 1.534 nan 8.190 nan 0.000 0.428 80 A N 2.114 124.918 122.820 -0.026 0.000 2.488 80 A HA 0.707 5.026 4.320 -0.001 0.000 0.298 80 A C 0.068 177.632 177.584 -0.033 0.000 1.044 80 A CA -0.001 52.020 52.037 -0.027 0.000 0.693 80 A CB 1.216 20.202 19.000 -0.023 0.000 1.272 80 A HN 2.605 nan 8.150 nan 0.000 0.402 81 C N 2.223 121.499 119.300 -0.039 0.000 3.896 81 C HA -0.120 4.339 4.460 -0.001 0.000 0.300 81 C C 0.272 175.228 174.990 -0.056 0.000 1.322 81 C CA 1.055 60.042 59.018 -0.050 0.000 2.130 81 C CB -2.512 25.202 27.740 -0.043 0.000 1.363 81 C HN 0.961 nan 8.230 nan 0.000 0.642 82 M N 2.328 121.891 119.600 -0.061 0.000 2.238 82 M HA 0.484 4.963 4.480 -0.001 0.000 0.350 82 M C 0.278 176.514 176.300 -0.106 0.000 1.138 82 M CA -0.090 55.171 55.300 -0.064 0.000 1.040 82 M CB 0.939 33.506 32.600 -0.054 0.000 1.639 82 M HN 0.562 nan 8.290 nan 0.000 0.451 83 E N 1.995 122.110 120.200 -0.142 0.000 2.248 83 E HA 0.252 4.602 4.350 -0.001 0.000 0.272 83 E C -0.604 175.840 176.600 -0.259 0.000 1.008 83 E CA -0.275 55.932 56.400 -0.321 0.000 0.856 83 E CB 0.760 30.154 29.700 -0.511 0.000 1.120 83 E HN 0.971 nan 8.360 nan 0.000 0.397 84 H N -0.625 118.430 119.070 -0.025 0.000 3.415 84 H HA -0.158 4.397 4.556 -0.001 0.000 0.213 84 H C -0.465 174.850 175.328 -0.021 0.000 1.091 84 H CA 0.508 56.542 56.048 -0.022 0.000 1.182 84 H CB -0.861 28.891 29.762 -0.018 0.000 1.160 84 H HN 0.233 nan 8.280 nan 0.000 0.319 85 I N 0.951 121.542 120.570 0.035 0.000 2.418 85 I HA 0.115 4.285 4.170 -0.001 0.000 0.287 85 I C 1.394 177.518 176.117 0.012 0.000 1.008 85 I CA -0.393 60.924 61.300 0.028 0.000 1.104 85 I CB 1.635 39.611 38.000 -0.041 0.000 1.264 85 I HN 0.110 nan 8.210 nan 0.000 0.438 86 K N 4.561 124.977 120.400 0.025 0.000 2.148 86 K HA 0.019 4.339 4.320 -0.001 0.000 0.204 86 K C 0.304 176.932 176.600 0.048 0.000 1.050 86 K CA 1.178 57.475 56.287 0.017 0.000 0.942 86 K CB 0.329 32.802 32.500 -0.046 0.000 0.724 86 K HN 0.518 nan 8.250 nan 0.000 0.446 87 N N 1.325 120.067 118.700 0.071 0.000 2.976 87 N HA 0.105 4.844 4.740 -0.001 0.000 0.255 87 N C -2.321 173.193 175.510 0.007 0.000 1.312 87 N CA -1.112 51.984 53.050 0.076 0.000 0.897 87 N CB 1.618 40.199 38.487 0.155 0.000 1.184 87 N HN 0.142 nan 8.380 nan 0.000 0.497 88 P HA -0.145 nan 4.420 nan 0.000 0.219 88 P C 1.577 178.852 177.300 -0.041 0.000 1.146 88 P CA 0.551 63.611 63.100 -0.067 0.000 0.808 88 P CB 0.684 32.360 31.700 -0.040 0.000 0.779 89 I N 0.288 120.863 120.570 0.009 0.000 2.361 89 I HA -0.179 3.991 4.170 -0.001 0.000 0.251 89 I C 2.039 178.184 176.117 0.047 0.000 1.133 89 I CA 1.557 62.876 61.300 0.030 0.000 1.413 89 I CB -0.627 37.403 38.000 0.050 0.000 1.073 89 I HN -0.160 nan 8.210 nan 0.000 0.424 90 S N -0.731 115.015 115.700 0.076 0.000 2.414 90 S HA -0.050 4.419 4.470 -0.001 0.000 0.227 90 S C 2.015 176.662 174.600 0.078 0.000 1.022 90 S CA 1.165 59.468 58.200 0.171 0.000 0.958 90 S CB -0.240 63.185 63.200 0.375 0.000 0.797 90 S HN 0.339 nan 8.310 nan 0.000 0.493 91 V N 2.228 121.994 119.914 -0.247 0.000 2.358 91 V HA -0.123 3.997 4.120 -0.001 0.000 0.246 91 V C 2.687 178.775 176.094 -0.010 0.000 1.047 91 V CA 1.566 63.646 62.300 -0.367 0.000 1.035 91 V CB -1.256 30.270 31.823 -0.494 0.000 0.658 91 V HN 0.520 nan 8.190 nan 0.000 0.452 92 A N 0.152 122.969 122.820 -0.006 0.000 1.933 92 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 92 A C 2.423 180.045 177.584 0.063 0.000 1.175 92 A CA 2.079 54.134 52.037 0.030 0.000 0.628 92 A CB -0.577 18.431 19.000 0.013 0.000 0.814 92 A HN 0.483 nan 8.150 nan 0.000 0.444 93 R N -0.496 120.052 120.500 0.080 0.000 2.096 93 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 93 R C 2.260 178.641 176.300 0.136 0.000 1.127 93 R CA 1.323 57.480 56.100 0.095 0.000 0.968 93 R CB -0.350 30.011 30.300 0.101 0.000 0.861 93 R HN 0.452 nan 8.270 nan 0.000 0.440 94 A N 0.121 123.064 122.820 0.204 0.000 1.930 94 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 94 A C 2.205 180.011 177.584 0.371 0.000 1.175 94 A CA 1.300 53.526 52.037 0.315 0.000 0.627 94 A CB -0.388 18.830 19.000 0.364 0.000 0.815 94 A HN 0.212 nan 8.150 nan 0.000 0.443 95 V N -0.113 119.947 119.914 0.243 0.000 2.287 95 V HA -0.340 3.780 4.120 -0.001 0.000 0.248 95 V C 2.579 178.657 176.094 -0.027 0.000 1.053 95 V CA 2.342 64.599 62.300 -0.072 0.000 1.027 95 V CB -0.681 31.082 31.823 -0.100 0.000 0.646 95 V HN 0.720 nan 8.190 nan 0.000 0.447 96 M N -0.415 119.204 119.600 0.032 0.000 2.117 96 M HA -0.226 4.254 4.480 -0.001 0.000 0.262 96 M C 2.102 178.424 176.300 0.037 0.000 1.065 96 M CA 2.055 57.372 55.300 0.029 0.000 1.114 96 M CB -0.083 32.540 32.600 0.039 0.000 1.361 96 M HN 0.397 nan 8.290 nan 0.000 0.408 97 E N -0.802 119.441 120.200 0.071 0.000 2.276 97 E HA -0.048 4.301 4.350 -0.001 0.000 0.193 97 E C 1.190 177.837 176.600 0.077 0.000 0.983 97 E CA 0.453 56.895 56.400 0.071 0.000 0.861 97 E CB 0.416 30.166 29.700 0.083 0.000 0.817 97 E HN 0.326 nan 8.360 nan 0.000 0.485 98 K N 0.480 120.954 120.400 0.123 0.000 2.374 98 K HA 0.114 4.434 4.320 -0.001 0.000 0.202 98 K C 0.648 177.295 176.600 0.079 0.000 1.040 98 K CA 0.314 56.691 56.287 0.150 0.000 1.085 98 K CB 1.246 33.924 32.500 0.296 0.000 0.873 98 K HN 0.129 nan 8.250 nan 0.000 0.539 99 T N -1.700 112.830 114.554 -0.039 0.000 2.907 99 T HA 0.433 4.783 4.350 -0.001 0.000 0.290 99 T C -2.273 172.318 174.700 -0.182 0.000 1.066 99 T CA -1.467 60.536 62.100 -0.162 0.000 1.012 99 T CB 2.507 71.170 68.868 -0.341 0.000 1.184 99 T HN -0.222 nan 8.240 nan 0.000 0.522 100 P HA 0.210 nan 4.420 nan 0.000 0.255 100 P C -0.186 176.922 177.300 -0.319 0.000 1.248 100 P CA 0.086 63.003 63.100 -0.306 0.000 0.807 100 P CB -0.156 31.343 31.700 -0.335 0.000 1.150 101 H N -1.825 117.189 119.070 -0.094 0.000 2.559 101 H HA 0.367 4.923 4.556 -0.001 0.000 0.343 101 H C 0.788 176.061 175.328 -0.091 0.000 1.209 101 H CA -1.130 54.861 56.048 -0.095 0.000 1.287 101 H CB 2.393 32.079 29.762 -0.127 0.000 1.650 101 H HN -0.377 nan 8.280 nan 0.000 0.567 102 V N 0.312 120.271 119.914 0.075 0.000 3.612 102 V HA 0.179 4.299 4.120 -0.001 0.000 0.268 102 V C -0.192 175.899 176.094 -0.006 0.000 1.365 102 V CA 0.522 62.835 62.300 0.021 0.000 1.044 102 V CB 0.393 32.236 31.823 0.033 0.000 0.820 102 V HN 0.620 nan 8.190 nan 0.000 0.444 103 M N 0.590 120.176 119.600 -0.023 0.000 2.322 103 M HA 0.489 4.968 4.480 -0.001 0.000 0.285 103 M C -2.566 173.694 176.300 -0.067 0.000 1.119 103 M CA -0.299 54.976 55.300 -0.041 0.000 0.953 103 M CB 2.112 34.692 32.600 -0.033 0.000 1.701 103 M HN -0.020 nan 8.290 nan 0.000 0.479 104 L N 5.431 126.615 121.223 -0.065 0.000 2.381 104 L HA 0.898 5.238 4.340 -0.001 0.000 0.268 104 L C -0.708 176.138 176.870 -0.040 0.000 0.997 104 L CA -1.071 53.730 54.840 -0.067 0.000 0.818 104 L CB 2.153 44.165 42.059 -0.078 0.000 1.310 104 L HN 0.615 nan 8.230 nan 0.000 0.416 105 V N -0.910 118.983 119.914 -0.035 0.000 3.040 105 V HA 1.017 5.137 4.120 -0.001 0.000 0.312 105 V C 0.419 176.503 176.094 -0.017 0.000 1.115 105 V CA 0.236 62.521 62.300 -0.026 0.000 0.998 105 V CB 1.195 33.000 31.823 -0.030 0.000 1.042 105 V HN 0.997 nan 8.190 nan 0.000 0.433 106 G N 2.100 110.889 108.800 -0.018 0.000 2.566 106 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.280 106 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.280 106 G C 0.308 175.208 174.900 0.001 0.000 1.225 106 G CA 0.917 46.009 45.100 -0.014 0.000 0.966 106 G HN 1.019 nan 8.290 nan 0.000 0.560 107 D N 0.704 121.110 120.400 0.009 0.000 2.116 107 D HA -0.088 4.552 4.640 -0.001 0.000 0.193 107 D C 2.558 178.881 176.300 0.037 0.000 0.998 107 D CA 2.398 56.414 54.000 0.026 0.000 0.836 107 D CB -1.121 39.694 40.800 0.025 0.000 0.951 107 D HN 0.813 nan 8.370 nan 0.000 0.449 108 G N 0.602 109.420 108.800 0.030 0.000 2.450 108 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.220 108 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.220 108 G C 1.685 176.629 174.900 0.072 0.000 1.130 108 G CA 1.246 46.372 45.100 0.044 0.000 0.760 108 G HN 0.431 nan 8.290 nan 0.000 0.557 109 A N 0.247 123.098 122.820 0.052 0.000 1.929 109 A HA 0.183 4.503 4.320 -0.001 0.000 0.216 109 A C 2.304 179.946 177.584 0.095 0.000 1.176 109 A CA 1.501 53.584 52.037 0.076 0.000 0.628 109 A CB -0.339 18.675 19.000 0.022 0.000 0.816 109 A HN 0.445 nan 8.150 nan 0.000 0.444 110 L N 0.194 121.451 121.223 0.057 0.000 2.056 110 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 110 L C 2.075 178.983 176.870 0.064 0.000 1.078 110 L CA 2.406 57.275 54.840 0.049 0.000 0.749 110 L CB -0.733 41.363 42.059 0.061 0.000 0.901 110 L HN 0.507 nan 8.230 nan 0.000 0.433 111 E N -0.952 119.298 120.200 0.083 0.000 2.049 111 E HA -0.304 4.045 4.350 -0.001 0.000 0.198 111 E C 2.029 178.699 176.600 0.116 0.000 1.007 111 E CA 1.969 58.422 56.400 0.088 0.000 0.809 111 E CB -0.436 29.321 29.700 0.095 0.000 0.749 111 E HN 0.545 nan 8.360 nan 0.000 0.450 112 F N 1.255 121.214 119.950 0.015 0.000 2.102 112 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 112 F C 2.174 177.991 175.800 0.029 0.000 1.105 112 F CA 1.440 59.453 58.000 0.021 0.000 1.239 112 F CB -0.619 38.387 39.000 0.009 0.000 0.991 112 F HN -0.029 nan 8.300 nan 0.000 0.474 113 A N 0.991 123.724 122.820 -0.145 0.000 1.892 113 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 113 A C 2.354 179.923 177.584 -0.026 0.000 1.188 113 A CA 2.166 54.056 52.037 -0.246 0.000 0.631 113 A CB -1.374 17.490 19.000 -0.225 0.000 0.822 113 A HN 0.518 nan 8.150 nan 0.000 0.447 114 L N 0.390 121.612 121.223 -0.002 0.000 2.083 114 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 114 L C 2.981 179.840 176.870 -0.017 0.000 1.083 114 L CA 1.626 56.480 54.840 0.023 0.000 0.752 114 L CB -0.613 41.458 42.059 0.020 0.000 0.899 114 L HN 0.652 nan 8.230 nan 0.000 0.433 115 S N -1.065 114.596 115.700 -0.066 0.000 2.423 115 S HA -0.160 4.309 4.470 -0.001 0.000 0.231 115 S C 1.767 176.295 174.600 -0.121 0.000 1.014 115 S CA 0.617 58.773 58.200 -0.073 0.000 0.965 115 S CB -0.171 63.006 63.200 -0.040 0.000 0.785 115 S HN 0.405 nan 8.310 nan 0.000 0.495 116 Q N 0.684 120.365 119.800 -0.198 0.000 2.403 116 Q HA 0.276 4.615 4.340 -0.001 0.000 0.203 116 Q C 1.352 177.311 176.000 -0.069 0.000 0.932 116 Q CA 0.652 56.372 55.803 -0.139 0.000 0.945 116 Q CB 0.090 28.709 28.738 -0.197 0.000 1.045 116 Q HN 0.834 nan 8.270 nan 0.000 0.511 117 G N 0.564 109.334 108.800 -0.050 0.000 2.141 117 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.231 117 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.231 117 G C -0.214 174.592 174.900 -0.157 0.000 0.984 117 G CA -0.405 44.627 45.100 -0.114 0.000 0.660 117 G HN 0.250 nan 8.290 nan 0.000 0.525 118 F N 0.613 120.501 119.950 -0.103 0.000 2.429 118 F HA 0.643 5.170 4.527 -0.001 0.000 0.348 118 F C 0.850 176.614 175.800 -0.061 0.000 1.109 118 F CA -0.168 57.786 58.000 -0.076 0.000 1.232 118 F CB 1.099 40.054 39.000 -0.074 0.000 1.157 118 F HN -0.131 nan 8.300 nan 0.000 0.564 119 K N 2.294 122.751 120.400 0.094 0.000 2.159 119 K HA 0.251 4.570 4.320 -0.001 0.000 0.266 119 K C -0.575 176.054 176.600 0.048 0.000 0.975 119 K CA -0.885 55.423 56.287 0.036 0.000 0.865 119 K CB 1.262 33.752 32.500 -0.015 0.000 1.087 119 K HN 0.410 nan 8.250 nan 0.000 0.446 120 K N 2.467 122.881 120.400 0.024 0.000 2.412 120 K HA 0.034 4.353 4.320 -0.001 0.000 0.281 120 K C -0.690 175.902 176.600 -0.013 0.000 1.027 120 K CA 0.538 56.834 56.287 0.015 0.000 0.989 120 K CB 0.444 32.914 32.500 -0.050 0.000 0.935 120 K HN 0.537 nan 8.250 nan 0.000 0.475 121 E N 2.455 122.669 120.200 0.023 0.000 2.433 121 E HA 0.132 4.481 4.350 -0.001 0.000 0.273 121 E C -1.317 175.331 176.600 0.079 0.000 0.950 121 E CA -1.237 55.159 56.400 -0.006 0.000 0.796 121 E CB 1.248 30.900 29.700 -0.081 0.000 1.330 121 E HN 0.482 nan 8.360 nan 0.000 0.455 122 N N 1.620 120.349 118.700 0.048 0.000 2.420 122 N HA 0.109 4.848 4.740 -0.001 0.000 0.249 122 N C -0.395 175.190 175.510 0.125 0.000 1.033 122 N CA -0.128 52.991 53.050 0.116 0.000 0.944 122 N CB 0.656 39.193 38.487 0.084 0.000 1.113 122 N HN 0.309 nan 8.380 nan 0.000 0.502 123 L N 3.025 124.334 121.223 0.143 0.000 2.607 123 L HA 0.329 4.669 4.340 -0.001 0.000 0.228 123 L C 0.097 177.083 176.870 0.194 0.000 1.123 123 L CA 0.016 54.995 54.840 0.232 0.000 0.890 123 L CB -0.992 41.147 42.059 0.133 0.000 1.103 123 L HN 0.531 nan 8.230 nan 0.000 0.468 124 L N 0.892 122.179 121.223 0.106 0.000 2.260 124 L HA 0.346 4.686 4.340 -0.001 0.000 0.289 124 L C 0.725 177.633 176.870 0.063 0.000 1.057 124 L CA 0.015 54.876 54.840 0.036 0.000 0.811 124 L CB 0.720 42.771 42.059 -0.013 0.000 1.184 124 L HN 0.268 nan 8.230 nan 0.000 0.429 125 T N 1.727 116.283 114.554 0.003 0.000 2.882 125 T HA 0.512 4.862 4.350 -0.001 0.000 0.287 125 T C 1.359 176.065 174.700 0.010 0.000 1.014 125 T CA -0.204 61.885 62.100 -0.018 0.000 1.049 125 T CB 1.254 70.035 68.868 -0.146 0.000 1.001 125 T HN 0.679 nan 8.240 nan 0.000 0.525 126 A N 0.338 123.169 122.820 0.019 0.000 1.908 126 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 126 A C 2.279 179.883 177.584 0.032 0.000 1.181 126 A CA 2.004 54.063 52.037 0.035 0.000 0.627 126 A CB -1.136 17.881 19.000 0.028 0.000 0.818 126 A HN 1.046 nan 8.150 nan 0.000 0.445 127 E N -0.329 119.873 120.200 0.002 0.000 2.077 127 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 127 E C 2.106 178.718 176.600 0.020 0.000 0.989 127 E CA 1.415 57.815 56.400 -0.000 0.000 0.800 127 E CB -0.109 29.571 29.700 -0.034 0.000 0.746 127 E HN 0.546 nan 8.360 nan 0.000 0.452 128 S N 0.229 115.933 115.700 0.007 0.000 2.406 128 S HA -0.142 4.327 4.470 -0.001 0.000 0.228 128 S C 1.755 176.431 174.600 0.126 0.000 1.020 128 S CA 1.022 59.239 58.200 0.029 0.000 0.965 128 S CB -0.134 63.047 63.200 -0.031 0.000 0.798 128 S HN 0.344 nan 8.310 nan 0.000 0.488 129 E N 1.453 121.743 120.200 0.149 0.000 2.077 129 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 129 E C 2.117 178.887 176.600 0.283 0.000 0.989 129 E CA 0.992 57.572 56.400 0.299 0.000 0.800 129 E CB -0.035 29.805 29.700 0.233 0.000 0.746 129 E HN 0.312 nan 8.360 nan 0.000 0.452 130 K N 0.574 121.064 120.400 0.151 0.000 1.991 130 K HA -0.230 4.089 4.320 -0.001 0.000 0.212 130 K C 1.996 178.655 176.600 0.100 0.000 1.049 130 K CA 1.944 58.288 56.287 0.095 0.000 0.932 130 K CB -0.081 32.453 32.500 0.057 0.000 0.717 130 K HN 0.162 nan 8.250 nan 0.000 0.441 131 E N -0.559 119.709 120.200 0.113 0.000 2.110 131 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 131 E C 1.679 178.402 176.600 0.204 0.000 0.988 131 E CA 1.268 57.740 56.400 0.122 0.000 0.804 131 E CB -0.248 29.507 29.700 0.091 0.000 0.745 131 E HN 0.471 nan 8.360 nan 0.000 0.458 132 W N 2.318 123.659 121.300 0.068 0.000 2.355 132 W HA -0.171 4.488 4.660 -0.001 0.000 0.309 132 W C 1.660 178.303 176.519 0.207 0.000 1.206 132 W CA 1.401 58.819 57.345 0.122 0.000 1.284 132 W CB -0.143 29.352 29.460 0.060 0.000 1.145 132 W HN -0.191 nan 8.180 nan 0.000 0.502 133 K N 0.057 120.338 120.400 -0.198 0.000 2.097 133 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 133 K C 1.902 178.398 176.600 -0.173 0.000 1.049 133 K CA 1.906 57.960 56.287 -0.389 0.000 0.933 133 K CB -0.319 32.030 32.500 -0.253 0.000 0.717 133 K HN 0.309 nan 8.250 nan 0.000 0.442 134 E N -0.163 120.018 120.200 -0.032 0.000 2.077 134 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 134 E C 1.737 178.354 176.600 0.028 0.000 0.989 134 E CA 1.215 57.614 56.400 -0.001 0.000 0.800 134 E CB -0.176 29.549 29.700 0.041 0.000 0.746 134 E HN 0.413 nan 8.360 nan 0.000 0.452 135 W N 1.652 122.907 121.300 -0.075 0.000 2.363 135 W HA -0.122 4.537 4.660 -0.001 0.000 0.296 135 W C 1.665 178.129 176.519 -0.092 0.000 1.212 135 W CA 1.118 58.435 57.345 -0.047 0.000 1.260 135 W CB -0.128 29.347 29.460 0.025 0.000 1.131 135 W HN -0.052 nan 8.180 nan 0.000 0.530 136 L N 0.854 121.968 121.223 -0.182 0.000 2.131 136 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 136 L C 2.605 179.259 176.870 -0.359 0.000 1.092 136 L CA 1.793 56.401 54.840 -0.387 0.000 0.759 136 L CB -0.928 40.902 42.059 -0.382 0.000 0.903 136 L HN 0.018 nan 8.230 nan 0.000 0.435 137 K N -0.184 120.061 120.400 -0.259 0.000 2.025 137 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 137 K C 0.914 177.384 176.600 -0.217 0.000 1.049 137 K CA 1.093 57.261 56.287 -0.199 0.000 0.933 137 K CB 0.026 32.445 32.500 -0.136 0.000 0.714 137 K HN 0.221 nan 8.250 nan 0.000 0.438 138 T N 0.000 114.412 114.554 -0.237 0.000 3.816 138 T HA 0.000 4.349 4.350 -0.001 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 -0.158 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658