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 1kyy_1_C DATA FIRST_RESID 11 DATA SEQUENCE SDLKGPELRI LIVHARWNLQ AIEPLVKGAV ETMIEKHDVK LENIDIESVP DATA SEQUENCE GSWELPQGIR ASIARNTYDA VIGIGVLIKG STMHFEYISE AVVHGLMRVG DATA SEQUENCE LDSGVPVILG LLTVLNEEQA LYRAGLNGGH NHGNDWGSAA VEMGLKALY 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.699 174.600 0.166 0.000 1.055 11 S CA 0.000 58.289 58.200 0.148 0.000 1.107 11 S CB 0.000 63.264 63.200 0.106 0.000 0.593 12 D N 1.344 121.813 120.400 0.114 0.000 2.327 12 D HA 0.129 4.769 4.640 -0.000 0.000 0.205 12 D C 0.645 177.020 176.300 0.126 0.000 0.989 12 D CA 0.022 54.071 54.000 0.082 0.000 0.873 12 D CB 0.031 40.859 40.800 0.046 0.000 0.955 12 D HN 0.540 nan 8.370 nan 0.000 0.515 13 L N 1.634 122.955 121.223 0.163 0.000 2.628 13 L HA -0.057 4.283 4.340 -0.000 0.000 0.292 13 L C 0.699 177.718 176.870 0.247 0.000 1.250 13 L CA 0.648 55.587 54.840 0.164 0.000 0.892 13 L CB 0.136 42.259 42.059 0.106 0.000 1.138 13 L HN -0.166 nan 8.230 nan 0.000 0.502 14 K N 2.308 122.801 120.400 0.156 0.000 2.270 14 K HA 0.543 4.863 4.320 -0.000 0.000 0.255 14 K C 0.151 176.830 176.600 0.131 0.000 0.936 14 K CA -0.439 55.938 56.287 0.149 0.000 0.809 14 K CB 2.106 34.661 32.500 0.091 0.000 1.131 14 K HN 0.741 nan 8.250 nan 0.000 0.427 15 G N 3.333 112.212 108.800 0.131 0.000 4.740 15 G HA2 0.182 4.142 3.960 -0.000 0.000 0.290 15 G HA3 0.182 4.142 3.960 -0.000 0.000 0.290 15 G C -1.566 173.396 174.900 0.102 0.000 1.333 15 G CA -0.896 44.275 45.100 0.118 0.000 0.923 15 G HN 0.246 nan 8.290 nan 0.000 0.559 16 P HA -0.110 nan 4.420 nan 0.000 0.222 16 P C 1.092 178.436 177.300 0.074 0.000 1.147 16 P CA 1.063 64.209 63.100 0.076 0.000 0.790 16 P CB 0.528 32.266 31.700 0.063 0.000 0.780 17 E N -0.459 119.796 120.200 0.092 0.000 2.481 17 E HA 0.083 4.433 4.350 -0.000 0.000 0.198 17 E C 0.718 177.352 176.600 0.056 0.000 1.027 17 E CA -0.226 56.223 56.400 0.081 0.000 0.900 17 E CB -0.576 29.196 29.700 0.119 0.000 0.993 17 E HN 0.282 nan 8.360 nan 0.000 0.482 18 L N 1.887 123.142 121.223 0.054 0.000 2.456 18 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 18 L C 0.539 177.437 176.870 0.046 0.000 1.189 18 L CA 0.056 54.913 54.840 0.028 0.000 0.846 18 L CB 0.365 42.440 42.059 0.027 0.000 1.111 18 L HN -0.173 nan 8.230 nan 0.000 0.475 19 R N 3.950 124.482 120.500 0.053 0.000 2.310 19 R HA 0.541 4.881 4.340 -0.000 0.000 0.324 19 R C -0.944 175.477 176.300 0.202 0.000 0.955 19 R CA -0.551 55.616 56.100 0.112 0.000 0.830 19 R CB 1.318 31.648 30.300 0.050 0.000 1.154 19 R HN 0.393 nan 8.270 nan 0.000 0.458 20 I N 4.618 125.295 120.570 0.178 0.000 2.404 20 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 20 I C -0.502 175.619 176.117 0.008 0.000 0.992 20 I CA -1.025 60.335 61.300 0.100 0.000 1.149 20 I CB 1.553 39.581 38.000 0.048 0.000 1.315 20 I HN 0.434 nan 8.210 nan 0.000 0.446 21 L N 7.861 128.937 121.223 -0.245 0.000 2.317 21 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 21 L C -0.918 175.805 176.870 -0.244 0.000 1.024 21 L CA -0.016 54.528 54.840 -0.495 0.000 0.810 21 L CB 1.288 42.575 42.059 -1.286 0.000 1.240 21 L HN 0.406 nan 8.230 nan 0.000 0.427 22 I N 5.771 126.256 120.570 -0.141 0.000 2.410 22 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 22 I C -1.013 175.086 176.117 -0.029 0.000 1.009 22 I CA -0.789 60.484 61.300 -0.046 0.000 1.111 22 I CB 1.915 39.938 38.000 0.038 0.000 1.262 22 I HN 0.296 nan 8.210 nan 0.000 0.443 23 V N 5.980 125.868 119.914 -0.042 0.000 2.448 23 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 23 V C -0.618 175.485 176.094 0.015 0.000 1.025 23 V CA -0.614 61.652 62.300 -0.056 0.000 0.859 23 V CB 1.410 33.173 31.823 -0.100 0.000 0.988 23 V HN 0.836 nan 8.190 nan 0.000 0.431 24 H N 2.664 121.734 119.070 -0.000 0.000 2.747 24 H HA 0.918 5.474 4.556 -0.000 0.000 0.371 24 H C -0.256 175.101 175.328 0.049 0.000 1.161 24 H CA -0.322 55.742 56.048 0.027 0.000 1.167 24 H CB 1.674 31.465 29.762 0.050 0.000 1.732 24 H HN 0.752 nan 8.280 nan 0.000 0.544 25 A N 1.625 124.543 122.820 0.162 0.000 2.246 25 A HA 0.473 4.793 4.320 -0.000 0.000 0.291 25 A C 0.607 178.367 177.584 0.294 0.000 1.103 25 A CA -0.916 51.212 52.037 0.153 0.000 0.844 25 A CB 0.590 19.694 19.000 0.172 0.000 1.136 25 A HN 0.892 nan 8.150 nan 0.000 0.500 26 R N -1.278 119.389 120.500 0.278 0.000 2.472 26 R HA 0.070 4.410 4.340 -0.000 0.000 0.279 26 R C -1.138 175.303 176.300 0.234 0.000 0.953 26 R CA -0.230 56.025 56.100 0.257 0.000 1.088 26 R CB 0.341 30.738 30.300 0.162 0.000 1.197 26 R HN 0.707 nan 8.270 nan 0.000 0.536 27 W N 1.849 123.210 121.300 0.102 0.000 2.261 27 W HA 0.137 4.797 4.660 -0.000 0.000 0.323 27 W C 0.470 177.041 176.519 0.087 0.000 1.243 27 W CA 0.380 57.779 57.345 0.089 0.000 1.210 27 W CB 0.290 29.808 29.460 0.096 0.000 1.149 27 W HN 0.193 nan 8.180 nan 0.000 0.562 28 N N 2.094 120.931 118.700 0.228 0.000 2.738 28 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 28 N C 0.610 176.192 175.510 0.120 0.000 1.047 28 N CA 0.252 53.401 53.050 0.165 0.000 0.707 28 N CB -1.372 37.242 38.487 0.211 0.000 0.937 28 N HN 0.468 nan 8.380 nan 0.000 0.545 29 L N -0.216 121.055 121.223 0.081 0.000 2.189 29 L HA -0.249 4.091 4.340 -0.000 0.000 0.214 29 L C 2.514 179.405 176.870 0.035 0.000 1.097 29 L CA 1.333 56.209 54.840 0.060 0.000 0.764 29 L CB -0.227 41.855 42.059 0.038 0.000 0.900 29 L HN 0.491 nan 8.230 nan 0.000 0.436 30 Q N -0.576 119.244 119.800 0.033 0.000 2.181 30 Q HA -0.207 4.133 4.340 -0.000 0.000 0.205 30 Q C 2.210 178.225 176.000 0.025 0.000 0.980 30 Q CA 1.926 57.742 55.803 0.023 0.000 0.862 30 Q CB -0.098 28.655 28.738 0.024 0.000 0.905 30 Q HN 0.590 nan 8.270 nan 0.000 0.429 31 A N -0.243 122.604 122.820 0.045 0.000 1.997 31 A HA 0.008 4.328 4.320 -0.000 0.000 0.212 31 A C 1.969 179.581 177.584 0.045 0.000 1.178 31 A CA 0.122 52.186 52.037 0.045 0.000 0.698 31 A CB -0.047 18.994 19.000 0.070 0.000 0.842 31 A HN 0.201 nan 8.150 nan 0.000 0.458 32 I N 0.556 121.160 120.570 0.056 0.000 2.142 32 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 32 I C 2.314 178.407 176.117 -0.040 0.000 1.078 32 I CA 1.676 62.998 61.300 0.037 0.000 1.343 32 I CB -1.599 36.430 38.000 0.048 0.000 1.046 32 I HN 0.457 nan 8.210 nan 0.000 0.405 33 E N 0.614 120.777 120.200 -0.061 0.000 2.086 33 E HA -0.242 4.108 4.350 -0.000 0.000 0.205 33 E C -0.336 176.228 176.600 -0.060 0.000 1.027 33 E CA 2.017 58.368 56.400 -0.081 0.000 0.830 33 E CB -1.140 28.530 29.700 -0.050 0.000 0.751 33 E HN 0.422 nan 8.360 nan 0.000 0.456 34 P HA -0.151 nan 4.420 nan 0.000 0.217 34 P C 1.305 178.565 177.300 -0.065 0.000 1.150 34 P CA 1.089 64.157 63.100 -0.053 0.000 0.832 34 P CB 0.002 31.671 31.700 -0.052 0.000 0.787 35 L N -1.253 119.944 121.223 -0.043 0.000 2.017 35 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 35 L C 2.344 179.224 176.870 0.016 0.000 1.073 35 L CA 1.394 56.218 54.840 -0.028 0.000 0.745 35 L CB -1.107 41.020 42.059 0.113 0.000 0.894 35 L HN -0.125 nan 8.230 nan 0.000 0.432 36 V N -0.208 119.709 119.914 0.005 0.000 2.358 36 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 36 V C 2.484 178.575 176.094 -0.005 0.000 1.047 36 V CA 1.660 63.962 62.300 0.003 0.000 1.035 36 V CB -0.530 31.238 31.823 -0.091 0.000 0.658 36 V HN 0.402 nan 8.190 nan 0.000 0.452 37 K N 0.332 120.714 120.400 -0.030 0.000 2.009 37 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 37 K C 2.301 178.885 176.600 -0.026 0.000 1.049 37 K CA 1.596 57.867 56.287 -0.025 0.000 0.929 37 K CB -0.798 31.682 32.500 -0.033 0.000 0.714 37 K HN 0.544 nan 8.250 nan 0.000 0.440 38 G N 1.143 109.911 108.800 -0.055 0.000 2.469 38 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 38 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 38 G C 1.596 176.470 174.900 -0.044 0.000 1.136 38 G CA 1.176 46.229 45.100 -0.078 0.000 0.759 38 G HN 0.383 nan 8.290 nan 0.000 0.562 39 A N 0.025 122.840 122.820 -0.008 0.000 1.855 39 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 39 A C 2.629 180.247 177.584 0.056 0.000 1.191 39 A CA 1.814 53.882 52.037 0.051 0.000 0.613 39 A CB -0.724 18.352 19.000 0.127 0.000 0.829 39 A HN 0.247 nan 8.150 nan 0.000 0.442 40 V N 0.211 120.152 119.914 0.044 0.000 2.255 40 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 40 V C 2.460 178.578 176.094 0.040 0.000 1.051 40 V CA 2.403 64.729 62.300 0.044 0.000 1.018 40 V CB -0.977 30.866 31.823 0.033 0.000 0.641 40 V HN 0.636 nan 8.190 nan 0.000 0.445 41 E N -0.200 120.013 120.200 0.021 0.000 2.070 41 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 41 E C 2.287 178.902 176.600 0.024 0.000 1.004 41 E CA 2.017 58.426 56.400 0.014 0.000 0.805 41 E CB -0.327 29.370 29.700 -0.005 0.000 0.744 41 E HN 0.593 nan 8.360 nan 0.000 0.451 42 T N 0.916 115.491 114.554 0.034 0.000 2.746 42 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 42 T C 1.883 176.673 174.700 0.150 0.000 1.039 42 T CA 1.146 63.284 62.100 0.064 0.000 1.142 42 T CB -0.102 68.811 68.868 0.076 0.000 0.866 42 T HN 0.144 nan 8.240 nan 0.000 0.444 43 M N 0.104 119.802 119.600 0.164 0.000 2.117 43 M HA -0.010 4.470 4.480 -0.000 0.000 0.262 43 M C 2.191 178.583 176.300 0.154 0.000 1.065 43 M CA 1.592 57.018 55.300 0.209 0.000 1.114 43 M CB -0.519 32.152 32.600 0.118 0.000 1.361 43 M HN 0.233 nan 8.290 nan 0.000 0.408 44 I N 0.146 120.768 120.570 0.087 0.000 2.094 44 I HA -0.264 3.906 4.170 -0.000 0.000 0.234 44 I C 2.178 178.312 176.117 0.029 0.000 1.063 44 I CA 1.565 62.898 61.300 0.056 0.000 1.328 44 I CB -0.410 37.613 38.000 0.039 0.000 1.058 44 I HN 0.298 nan 8.210 nan 0.000 0.400 45 E N 0.356 120.560 120.200 0.008 0.000 2.204 45 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 45 E C 1.908 178.469 176.600 -0.065 0.000 0.989 45 E CA 0.916 57.304 56.400 -0.020 0.000 0.824 45 E CB 0.033 29.720 29.700 -0.021 0.000 0.756 45 E HN 0.362 nan 8.360 nan 0.000 0.477 46 K N -0.395 119.936 120.400 -0.116 0.000 2.367 46 K HA 0.050 4.370 4.320 -0.000 0.000 0.195 46 K C 0.538 176.831 176.600 -0.510 0.000 1.060 46 K CA 0.304 56.407 56.287 -0.308 0.000 1.022 46 K CB 0.463 32.728 32.500 -0.391 0.000 0.894 46 K HN 0.115 nan 8.250 nan 0.000 0.540 47 H N -0.232 118.850 119.070 0.020 0.000 3.078 47 H HA 0.170 4.726 4.556 -0.000 0.000 0.263 47 H C -0.867 174.479 175.328 0.030 0.000 1.177 47 H CA -0.143 55.921 56.048 0.027 0.000 1.128 47 H CB 0.934 30.716 29.762 0.032 0.000 1.623 47 H HN 0.162 nan 8.280 nan 0.000 0.592 48 D N 0.212 120.664 120.400 0.087 0.000 2.911 48 D HA -0.152 4.488 4.640 -0.000 0.000 0.227 48 D C -0.273 176.075 176.300 0.080 0.000 1.164 48 D CA 0.492 54.532 54.000 0.067 0.000 0.782 48 D CB -1.589 39.245 40.800 0.056 0.000 1.094 48 D HN 0.178 nan 8.370 nan 0.000 0.425 49 V N 0.139 120.111 119.914 0.097 0.000 2.775 49 V HA 0.058 4.178 4.120 -0.000 0.000 0.299 49 V C 1.142 177.274 176.094 0.064 0.000 1.062 49 V CA 0.024 62.374 62.300 0.083 0.000 1.063 49 V CB 1.296 33.172 31.823 0.088 0.000 0.994 49 V HN -0.029 nan 8.190 nan 0.000 0.483 50 K N 3.508 123.942 120.400 0.057 0.000 2.201 50 K HA 0.325 4.645 4.320 -0.000 0.000 0.278 50 K C 0.939 177.568 176.600 0.048 0.000 1.027 50 K CA -0.443 55.872 56.287 0.047 0.000 0.909 50 K CB 1.373 33.898 32.500 0.042 0.000 1.062 50 K HN 0.543 nan 8.250 nan 0.000 0.465 51 L N 3.101 124.349 121.223 0.042 0.000 2.051 51 L HA -0.286 4.054 4.340 -0.000 0.000 0.214 51 L C 2.226 179.122 176.870 0.045 0.000 1.076 51 L CA 1.823 56.688 54.840 0.041 0.000 0.758 51 L CB -0.121 41.958 42.059 0.033 0.000 0.890 51 L HN 0.754 nan 8.230 nan 0.000 0.433 52 E N -1.430 118.795 120.200 0.041 0.000 2.472 52 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 52 E C 0.975 177.605 176.600 0.050 0.000 1.046 52 E CA 1.161 57.586 56.400 0.041 0.000 0.871 52 E CB -0.488 29.232 29.700 0.033 0.000 0.806 52 E HN 0.680 nan 8.360 nan 0.000 0.533 53 N N 0.363 119.097 118.700 0.056 0.000 2.230 53 N HA 0.214 4.954 4.740 -0.000 0.000 0.202 53 N C -0.439 175.130 175.510 0.098 0.000 1.119 53 N CA -0.202 52.890 53.050 0.069 0.000 0.851 53 N CB 0.543 39.066 38.487 0.059 0.000 0.990 53 N HN 0.091 nan 8.380 nan 0.000 0.497 54 I N 1.222 121.844 120.570 0.087 0.000 2.354 54 I HA 0.187 4.357 4.170 -0.000 0.000 0.286 54 I C -0.897 175.272 176.117 0.086 0.000 1.007 54 I CA -0.694 60.657 61.300 0.085 0.000 1.167 54 I CB 1.136 39.174 38.000 0.063 0.000 1.320 54 I HN -0.138 nan 8.210 nan 0.000 0.458 55 D N 7.523 127.984 120.400 0.101 0.000 2.210 55 D HA 0.532 5.172 4.640 -0.000 0.000 0.249 55 D C -0.228 176.088 176.300 0.027 0.000 1.078 55 D CA 0.048 54.099 54.000 0.086 0.000 0.875 55 D CB 2.049 42.943 40.800 0.157 0.000 1.175 55 D HN 0.277 nan 8.370 nan 0.000 0.440 56 I N 1.933 122.530 120.570 0.045 0.000 2.418 56 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 56 I C 0.192 176.337 176.117 0.048 0.000 1.008 56 I CA -0.581 60.755 61.300 0.060 0.000 1.104 56 I CB 1.482 39.541 38.000 0.100 0.000 1.264 56 I HN 0.101 nan 8.210 nan 0.000 0.438 57 E N 3.974 124.177 120.200 0.006 0.000 2.359 57 E HA 0.668 5.018 4.350 -0.000 0.000 0.266 57 E C -1.043 175.430 176.600 -0.211 0.000 0.920 57 E CA -0.848 55.518 56.400 -0.057 0.000 0.788 57 E CB 2.626 32.290 29.700 -0.061 0.000 1.279 57 E HN 0.623 nan 8.360 nan 0.000 0.438 58 S N -0.439 115.106 115.700 -0.259 0.000 2.595 58 S HA 0.791 5.261 4.470 -0.000 0.000 0.281 58 S C -0.631 173.846 174.600 -0.204 0.000 1.117 58 S CA -0.724 57.195 58.200 -0.469 0.000 0.873 58 S CB 1.524 64.398 63.200 -0.543 0.000 1.108 58 S HN 0.456 nan 8.310 nan 0.000 0.477 59 V N -2.165 117.656 119.914 -0.155 0.000 3.130 59 V HA 0.664 4.784 4.120 -0.000 0.000 0.310 59 V C -2.581 173.538 176.094 0.043 0.000 1.158 59 V CA -2.349 59.932 62.300 -0.032 0.000 1.029 59 V CB 0.835 32.647 31.823 -0.017 0.000 1.057 59 V HN 0.620 nan 8.190 nan 0.000 0.436 60 P HA 0.108 nan 4.420 nan 0.000 0.212 60 P C 0.635 178.133 177.300 0.330 0.000 1.178 60 P CA 2.150 65.371 63.100 0.201 0.000 0.915 60 P CB -0.002 31.821 31.700 0.205 0.000 0.788 61 G N -2.832 106.117 108.800 0.248 0.000 2.730 61 G HA2 0.343 4.303 3.960 -0.000 0.000 0.289 61 G HA3 0.343 4.303 3.960 -0.000 0.000 0.289 61 G C 0.632 175.583 174.900 0.085 0.000 1.341 61 G CA -0.159 45.041 45.100 0.168 0.000 0.932 61 G HN -0.149 nan 8.290 nan 0.000 0.481 62 S N -0.587 115.123 115.700 0.017 0.000 2.400 62 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 62 S C 1.601 176.216 174.600 0.025 0.000 1.025 62 S CA 1.391 59.594 58.200 0.005 0.000 0.993 62 S CB -0.298 62.884 63.200 -0.030 0.000 0.808 62 S HN 0.614 nan 8.310 nan 0.000 0.478 63 W N 2.359 123.589 121.300 -0.117 0.000 2.342 63 W HA -0.179 4.481 4.660 -0.000 0.000 0.297 63 W C 1.160 177.645 176.519 -0.057 0.000 1.213 63 W CA 1.562 58.851 57.345 -0.094 0.000 1.251 63 W CB -0.188 29.217 29.460 -0.092 0.000 1.136 63 W HN 0.307 nan 8.180 nan 0.000 0.526 64 E N 0.612 120.838 120.200 0.044 0.000 2.358 64 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 64 E C 2.182 178.715 176.600 -0.111 0.000 1.010 64 E CA 0.598 56.974 56.400 -0.041 0.000 0.856 64 E CB -0.709 29.030 29.700 0.066 0.000 0.795 64 E HN 0.280 nan 8.360 nan 0.000 0.504 65 L N 0.785 121.943 121.223 -0.109 0.000 1.997 65 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 65 L C -0.621 176.160 176.870 -0.148 0.000 1.074 65 L CA 1.790 56.561 54.840 -0.115 0.000 0.763 65 L CB -1.400 40.595 42.059 -0.107 0.000 0.890 65 L HN 0.190 nan 8.230 nan 0.000 0.434 66 P HA -0.189 nan 4.420 nan 0.000 0.215 66 P C 1.431 178.632 177.300 -0.165 0.000 1.153 66 P CA 1.343 64.326 63.100 -0.195 0.000 0.853 66 P CB -0.013 31.533 31.700 -0.258 0.000 0.788 67 Q N -1.118 118.572 119.800 -0.184 0.000 2.119 67 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 67 Q C 2.405 178.355 176.000 -0.083 0.000 0.972 67 Q CA 1.530 57.256 55.803 -0.127 0.000 0.847 67 Q CB -0.984 27.679 28.738 -0.125 0.000 0.903 67 Q HN 0.272 nan 8.270 nan 0.000 0.433 68 G N 1.185 109.936 108.800 -0.083 0.000 2.402 68 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 68 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 68 G C 1.441 176.301 174.900 -0.068 0.000 1.162 68 G CA 0.429 45.491 45.100 -0.063 0.000 0.777 68 G HN 0.189 nan 8.290 nan 0.000 0.539 69 I N 0.002 120.519 120.570 -0.088 0.000 2.226 69 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 69 I C 2.852 178.933 176.117 -0.061 0.000 1.100 69 I CA 0.947 62.192 61.300 -0.090 0.000 1.374 69 I CB -0.206 37.729 38.000 -0.108 0.000 1.057 69 I HN 0.102 nan 8.210 nan 0.000 0.413 70 R N 1.190 121.652 120.500 -0.063 0.000 2.091 70 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 70 R C 2.322 178.609 176.300 -0.021 0.000 1.136 70 R CA 1.776 57.849 56.100 -0.045 0.000 0.959 70 R CB -0.243 30.023 30.300 -0.056 0.000 0.856 70 R HN 0.371 nan 8.270 nan 0.000 0.437 71 A N -0.102 122.706 122.820 -0.021 0.000 1.898 71 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 71 A C 2.216 179.813 177.584 0.020 0.000 1.181 71 A CA 1.780 53.815 52.037 -0.003 0.000 0.620 71 A CB -0.396 18.600 19.000 -0.006 0.000 0.819 71 A HN 0.400 nan 8.150 nan 0.000 0.442 72 S N -0.083 115.632 115.700 0.024 0.000 2.371 72 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 72 S C 1.759 176.460 174.600 0.169 0.000 1.029 72 S CA 1.262 59.512 58.200 0.083 0.000 0.978 72 S CB -0.526 62.696 63.200 0.037 0.000 0.833 72 S HN 0.758 nan 8.310 nan 0.000 0.466 73 I N -0.692 119.953 120.570 0.125 0.000 3.444 73 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 73 I C 1.751 177.915 176.117 0.079 0.000 1.302 73 I CA 0.590 61.990 61.300 0.168 0.000 1.368 73 I CB -0.278 37.787 38.000 0.109 0.000 1.048 73 I HN 0.153 nan 8.210 nan 0.000 0.487 74 A N 1.411 124.261 122.820 0.051 0.000 2.095 74 A HA 0.176 4.496 4.320 -0.000 0.000 0.212 74 A C 2.422 180.015 177.584 0.015 0.000 1.162 74 A CA 0.180 52.229 52.037 0.021 0.000 0.753 74 A CB -0.142 18.864 19.000 0.011 0.000 0.840 74 A HN 0.395 nan 8.150 nan 0.000 0.468 75 R N -0.548 119.970 120.500 0.031 0.000 2.087 75 R HA 0.145 4.485 4.340 -0.000 0.000 0.216 75 R C -0.070 176.219 176.300 -0.018 0.000 1.114 75 R CA 0.548 56.657 56.100 0.015 0.000 1.002 75 R CB -0.014 30.305 30.300 0.031 0.000 0.903 75 R HN 0.411 nan 8.270 nan 0.000 0.445 76 N N -0.212 118.471 118.700 -0.028 0.000 2.619 76 N HA 0.245 4.984 4.740 -0.000 0.000 0.294 76 N C -0.910 174.419 175.510 -0.302 0.000 1.279 76 N CA -0.274 52.655 53.050 -0.202 0.000 0.867 76 N CB 1.708 39.988 38.487 -0.345 0.000 1.329 76 N HN -0.209 nan 8.380 nan 0.000 0.557 77 T N 1.063 115.328 114.554 -0.482 0.000 2.779 77 T HA 0.540 4.890 4.350 -0.000 0.000 0.280 77 T C -1.102 173.259 174.700 -0.566 0.000 0.987 77 T CA -0.220 61.665 62.100 -0.359 0.000 0.966 77 T CB 0.126 68.873 68.868 -0.202 0.000 0.933 77 T HN 0.218 nan 8.240 nan 0.000 0.442 78 Y N 0.690 120.971 120.300 -0.032 0.000 2.570 78 Y HA 0.386 4.936 4.550 -0.000 0.000 0.345 78 Y C 0.988 176.858 175.900 -0.048 0.000 1.014 78 Y CA -1.216 56.863 58.100 -0.034 0.000 1.063 78 Y CB 1.486 39.929 38.460 -0.029 0.000 1.272 78 Y HN 0.522 nan 8.280 nan 0.000 0.477 79 D N 0.676 121.145 120.400 0.115 0.000 2.327 79 D HA 0.342 4.981 4.640 -0.000 0.000 0.205 79 D C 0.028 176.337 176.300 0.016 0.000 0.989 79 D CA 0.729 54.738 54.000 0.015 0.000 0.873 79 D CB 0.681 41.458 40.800 -0.037 0.000 0.955 79 D HN 0.473 nan 8.370 nan 0.000 0.515 80 A N -0.012 122.834 122.820 0.043 0.000 2.612 80 A HA 0.578 4.898 4.320 -0.000 0.000 0.293 80 A C -1.439 176.126 177.584 -0.033 0.000 1.075 80 A CA -0.556 51.479 52.037 -0.002 0.000 0.680 80 A CB 1.562 20.551 19.000 -0.018 0.000 1.279 80 A HN -0.114 nan 8.150 nan 0.000 0.411 81 V N 1.335 121.208 119.914 -0.069 0.000 2.789 81 V HA 0.583 4.703 4.120 -0.000 0.000 0.311 81 V C -0.738 175.295 176.094 -0.102 0.000 1.073 81 V CA -0.324 61.904 62.300 -0.121 0.000 0.921 81 V CB 1.878 33.616 31.823 -0.142 0.000 1.009 81 V HN 0.724 nan 8.190 nan 0.000 0.426 82 I N 2.816 123.327 120.570 -0.098 0.000 2.418 82 I HA 0.593 4.763 4.170 -0.000 0.000 0.287 82 I C 0.551 176.604 176.117 -0.107 0.000 1.008 82 I CA -0.401 60.845 61.300 -0.091 0.000 1.104 82 I CB 1.944 39.937 38.000 -0.011 0.000 1.264 82 I HN 0.754 nan 8.210 nan 0.000 0.438 83 G N 7.592 116.294 108.800 -0.163 0.000 2.347 83 G HA2 0.703 4.663 3.960 -0.000 0.000 0.314 83 G HA3 0.703 4.663 3.960 -0.000 0.000 0.314 83 G C -0.642 174.150 174.900 -0.180 0.000 1.126 83 G CA -0.327 44.685 45.100 -0.147 0.000 0.929 83 G HN 0.490 nan 8.290 nan 0.000 0.441 84 I N 2.114 122.646 120.570 -0.064 0.000 2.406 84 I HA 0.689 4.859 4.170 -0.000 0.000 0.290 84 I C 0.475 176.626 176.117 0.056 0.000 0.999 84 I CA -0.603 60.687 61.300 -0.017 0.000 1.124 84 I CB 2.310 40.392 38.000 0.135 0.000 1.289 84 I HN 0.601 nan 8.210 nan 0.000 0.441 85 G N 4.570 113.393 108.800 0.038 0.000 2.698 85 G HA2 0.617 4.577 3.960 -0.000 0.000 0.293 85 G HA3 0.617 4.577 3.960 -0.000 0.000 0.293 85 G C -1.877 173.083 174.900 0.100 0.000 1.437 85 G CA -0.402 44.748 45.100 0.082 0.000 0.852 85 G HN 0.275 nan 8.290 nan 0.000 0.499 86 V N 1.257 121.254 119.914 0.138 0.000 2.443 86 V HA 0.525 4.645 4.120 -0.000 0.000 0.293 86 V C -0.355 175.832 176.094 0.156 0.000 1.021 86 V CA -0.518 61.872 62.300 0.150 0.000 0.848 86 V CB 1.276 33.199 31.823 0.166 0.000 0.998 86 V HN 0.602 nan 8.190 nan 0.000 0.424 87 L N 6.218 127.541 121.223 0.166 0.000 2.313 87 L HA 0.641 4.981 4.340 -0.000 0.000 0.283 87 L C -0.653 176.425 176.870 0.347 0.000 1.013 87 L CA -0.259 54.719 54.840 0.231 0.000 0.816 87 L CB 1.810 43.971 42.059 0.170 0.000 1.236 87 L HN 0.488 nan 8.230 nan 0.000 0.419 88 I N 2.994 123.700 120.570 0.228 0.000 2.433 88 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 88 I C -0.045 175.909 176.117 -0.271 0.000 1.001 88 I CA -1.068 60.226 61.300 -0.010 0.000 1.119 88 I CB 1.921 39.942 38.000 0.034 0.000 1.289 88 I HN 0.429 nan 8.210 nan 0.000 0.438 89 K N 4.243 124.105 120.400 -0.896 0.000 2.484 89 K HA 0.273 4.593 4.320 -0.000 0.000 0.280 89 K C 0.098 176.516 176.600 -0.303 0.000 1.013 89 K CA 0.370 56.073 56.287 -0.973 0.000 1.029 89 K CB 0.501 32.419 32.500 -0.970 0.000 0.902 89 K HN 0.747 nan 8.250 nan 0.000 0.481 90 G N 1.241 109.973 108.800 -0.113 0.000 3.039 90 G HA2 0.171 4.131 3.960 -0.000 0.000 0.159 90 G HA3 0.171 4.131 3.960 -0.000 0.000 0.159 90 G C -0.083 174.814 174.900 -0.005 0.000 1.284 90 G CA -0.428 44.666 45.100 -0.011 0.000 0.996 90 G HN 0.558 nan 8.290 nan 0.000 0.592 91 S N -0.635 115.079 115.700 0.023 0.000 2.524 91 S HA 0.151 4.621 4.470 -0.000 0.000 0.216 91 S C 1.253 175.875 174.600 0.037 0.000 0.987 91 S CA 0.816 59.028 58.200 0.019 0.000 0.909 91 S CB -0.064 63.146 63.200 0.017 0.000 0.781 91 S HN 0.934 nan 8.310 nan 0.000 0.521 92 T N -1.164 113.430 114.554 0.066 0.000 2.819 92 T HA 0.445 4.795 4.350 -0.000 0.000 0.271 92 T C 0.736 175.513 174.700 0.128 0.000 0.986 92 T CA -0.731 61.422 62.100 0.088 0.000 0.989 92 T CB 0.511 69.429 68.868 0.084 0.000 1.396 92 T HN -0.165 nan 8.240 nan 0.000 0.597 93 M N 0.159 119.855 119.600 0.159 0.000 2.561 93 M HA 0.157 4.637 4.480 -0.000 0.000 0.238 93 M C 1.604 178.015 176.300 0.184 0.000 1.131 93 M CA 0.453 55.838 55.300 0.141 0.000 1.046 93 M CB -1.983 30.749 32.600 0.221 0.000 1.532 93 M HN 0.869 nan 8.290 nan 0.000 0.497 94 H N 0.756 119.902 119.070 0.127 0.000 2.289 94 H HA -0.260 4.296 4.556 -0.000 0.000 0.294 94 H C 1.747 177.120 175.328 0.076 0.000 1.095 94 H CA 2.609 58.719 56.048 0.104 0.000 1.256 94 H CB -0.388 29.406 29.762 0.053 0.000 1.359 94 H HN 0.337 nan 8.280 nan 0.000 0.487 95 F N 1.336 121.259 119.950 -0.045 0.000 2.091 95 F HA -0.200 4.327 4.527 0.000 0.000 0.299 95 F C 2.131 177.832 175.800 -0.164 0.000 1.103 95 F CA 2.075 60.002 58.000 -0.122 0.000 1.228 95 F CB -0.299 38.667 39.000 -0.055 0.000 0.984 95 F HN 0.223 nan 8.300 nan 0.000 0.477 96 E N -0.559 119.464 120.200 -0.295 0.000 2.047 96 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 96 E C 2.010 178.299 176.600 -0.519 0.000 0.987 96 E CA 1.950 58.039 56.400 -0.517 0.000 0.799 96 E CB -0.650 28.760 29.700 -0.484 0.000 0.752 96 E HN 0.542 nan 8.360 nan 0.000 0.449 97 Y N 0.136 120.355 120.300 -0.136 0.000 2.242 97 Y HA -0.048 4.502 4.550 -0.000 0.000 0.291 97 Y C 2.050 177.878 175.900 -0.121 0.000 1.137 97 Y CA 0.586 58.621 58.100 -0.107 0.000 1.181 97 Y CB -0.327 38.093 38.460 -0.067 0.000 0.989 97 Y HN 0.048 nan 8.280 nan 0.000 0.527 98 I N -1.245 119.258 120.570 -0.112 0.000 2.286 98 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 98 I C 2.280 178.333 176.117 -0.107 0.000 1.104 98 I CA 1.210 62.465 61.300 -0.075 0.000 1.397 98 I CB -0.483 37.362 38.000 -0.259 0.000 1.072 98 I HN 0.074 nan 8.210 nan 0.000 0.417 99 S N 0.313 115.831 115.700 -0.304 0.000 2.359 99 S HA -0.281 4.189 4.470 -0.000 0.000 0.224 99 S C 1.939 176.427 174.600 -0.187 0.000 1.035 99 S CA 1.745 59.749 58.200 -0.327 0.000 1.018 99 S CB -0.356 62.475 63.200 -0.614 0.000 0.876 99 S HN 0.465 nan 8.310 nan 0.000 0.448 100 E N 0.954 121.059 120.200 -0.158 0.000 2.077 100 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 100 E C 2.128 178.724 176.600 -0.006 0.000 0.989 100 E CA 1.049 57.409 56.400 -0.068 0.000 0.800 100 E CB -0.229 29.448 29.700 -0.039 0.000 0.746 100 E HN 0.485 nan 8.360 nan 0.000 0.452 101 A N 0.359 123.196 122.820 0.029 0.000 1.929 101 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 101 A C 2.359 179.916 177.584 -0.046 0.000 1.176 101 A CA 1.079 53.138 52.037 0.037 0.000 0.628 101 A CB -0.427 18.678 19.000 0.175 0.000 0.816 101 A HN 0.220 nan 8.150 nan 0.000 0.444 102 V N -0.530 119.342 119.914 -0.070 0.000 2.358 102 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 102 V C 2.570 178.596 176.094 -0.113 0.000 1.047 102 V CA 1.896 64.113 62.300 -0.138 0.000 1.035 102 V CB -0.589 31.165 31.823 -0.115 0.000 0.658 102 V HN 0.359 nan 8.190 nan 0.000 0.452 103 V N -0.199 119.666 119.914 -0.082 0.000 2.295 103 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 103 V C 2.490 178.549 176.094 -0.059 0.000 1.049 103 V CA 2.403 64.656 62.300 -0.079 0.000 1.024 103 V CB -0.865 30.916 31.823 -0.070 0.000 0.648 103 V HN 0.687 nan 8.190 nan 0.000 0.447 104 H N 0.454 119.465 119.070 -0.098 0.000 2.387 104 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 104 H C 2.236 177.501 175.328 -0.106 0.000 1.090 104 H CA 1.856 57.853 56.048 -0.085 0.000 1.332 104 H CB -0.249 29.474 29.762 -0.065 0.000 1.386 104 H HN 0.436 nan 8.280 nan 0.000 0.516 105 G N 0.858 109.656 108.800 -0.004 0.000 2.402 105 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 105 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 105 G C 2.069 176.883 174.900 -0.143 0.000 1.162 105 G CA 0.541 45.590 45.100 -0.085 0.000 0.777 105 G HN 0.364 nan 8.290 nan 0.000 0.539 106 L N -0.485 120.648 121.223 -0.151 0.000 2.093 106 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 106 L C 2.783 179.561 176.870 -0.153 0.000 1.085 106 L CA 1.107 55.857 54.840 -0.151 0.000 0.755 106 L CB -0.291 41.677 42.059 -0.151 0.000 0.904 106 L HN 0.265 nan 8.230 nan 0.000 0.435 107 M N -0.007 119.486 119.600 -0.179 0.000 2.132 107 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 107 M C 2.346 178.528 176.300 -0.198 0.000 1.065 107 M CA 1.673 56.859 55.300 -0.191 0.000 1.122 107 M CB -0.449 32.011 32.600 -0.233 0.000 1.365 107 M HN 0.006 nan 8.290 nan 0.000 0.411 108 R N -0.680 119.676 120.500 -0.240 0.000 2.073 108 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 108 R C 1.840 178.070 176.300 -0.118 0.000 1.134 108 R CA 1.898 57.889 56.100 -0.183 0.000 0.952 108 R CB -0.546 29.666 30.300 -0.146 0.000 0.850 108 R HN 0.346 nan 8.270 nan 0.000 0.433 109 V N 0.582 120.428 119.914 -0.113 0.000 2.332 109 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 109 V C 2.391 178.437 176.094 -0.080 0.000 1.055 109 V CA 2.114 64.360 62.300 -0.090 0.000 1.038 109 V CB -0.793 30.972 31.823 -0.098 0.000 0.651 109 V HN 0.697 nan 8.190 nan 0.000 0.450 110 G N -0.639 108.107 108.800 -0.091 0.000 2.402 110 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 110 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 110 G C 1.533 176.393 174.900 -0.067 0.000 1.162 110 G CA 0.667 45.721 45.100 -0.077 0.000 0.777 110 G HN 0.475 nan 8.290 nan 0.000 0.539 111 L N 0.244 121.421 121.223 -0.077 0.000 2.217 111 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 111 L C 2.197 179.036 176.870 -0.052 0.000 1.107 111 L CA 0.653 55.454 54.840 -0.065 0.000 0.783 111 L CB -0.190 41.823 42.059 -0.077 0.000 0.919 111 L HN 0.073 nan 8.230 nan 0.000 0.442 112 D N -0.549 119.819 120.400 -0.053 0.000 2.137 112 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 112 D C 2.378 178.659 176.300 -0.033 0.000 0.970 112 D CA 1.592 55.568 54.000 -0.040 0.000 0.837 112 D CB 0.124 40.900 40.800 -0.041 0.000 0.981 112 D HN 0.254 nan 8.370 nan 0.000 0.475 113 S N -1.299 114.381 115.700 -0.035 0.000 2.478 113 S HA 0.229 4.699 4.470 -0.000 0.000 0.222 113 S C 1.854 176.439 174.600 -0.024 0.000 1.008 113 S CA 0.982 59.166 58.200 -0.026 0.000 0.928 113 S CB 0.547 63.733 63.200 -0.023 0.000 0.781 113 S HN 0.284 nan 8.310 nan 0.000 0.518 114 G N 0.414 109.196 108.800 -0.030 0.000 2.176 114 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 114 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 114 G C 0.047 174.930 174.900 -0.028 0.000 0.979 114 G CA 0.113 45.196 45.100 -0.028 0.000 0.641 114 G HN 0.789 nan 8.290 nan 0.000 0.530 115 V N 2.096 121.995 119.914 -0.025 0.000 2.432 115 V HA 0.451 4.570 4.120 -0.000 0.000 0.275 115 V C -1.613 174.460 176.094 -0.035 0.000 1.043 115 V CA -1.585 60.703 62.300 -0.020 0.000 0.925 115 V CB 1.431 33.255 31.823 0.001 0.000 0.985 115 V HN 0.107 nan 8.190 nan 0.000 0.466 116 P HA 0.128 nan 4.420 nan 0.000 0.267 116 P C -0.741 176.524 177.300 -0.058 0.000 1.209 116 P CA 0.154 63.227 63.100 -0.046 0.000 0.763 116 P CB 0.500 32.176 31.700 -0.040 0.000 0.816 117 V N 5.976 125.845 119.914 -0.074 0.000 2.378 117 V HA 0.252 4.372 4.120 -0.000 0.000 0.288 117 V C 0.195 176.223 176.094 -0.110 0.000 1.016 117 V CA -0.674 61.568 62.300 -0.096 0.000 0.840 117 V CB 1.322 33.081 31.823 -0.107 0.000 0.994 117 V HN 0.389 nan 8.190 nan 0.000 0.431 118 I N 5.380 125.876 120.570 -0.123 0.000 2.395 118 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 118 I C 0.054 176.008 176.117 -0.272 0.000 1.023 118 I CA -0.605 60.603 61.300 -0.155 0.000 1.350 118 I CB 1.319 39.255 38.000 -0.106 0.000 1.409 118 I HN 0.448 nan 8.210 nan 0.000 0.507 119 L N 6.611 127.642 121.223 -0.319 0.000 2.363 119 L HA 0.397 4.737 4.340 -0.000 0.000 0.286 119 L C 0.905 177.250 176.870 -0.874 0.000 1.106 119 L CA 0.427 55.016 54.840 -0.419 0.000 0.859 119 L CB 0.445 42.347 42.059 -0.263 0.000 1.223 119 L HN 0.721 nan 8.230 nan 0.000 0.446 120 G N 5.155 113.355 108.800 -1.001 0.000 4.098 120 G HA2 0.248 4.208 3.960 -0.000 0.000 0.300 120 G HA3 0.248 4.208 3.960 -0.000 0.000 0.300 120 G C -0.495 173.877 174.900 -0.881 0.000 1.187 120 G CA -0.283 43.684 45.100 -1.889 0.000 0.964 120 G HN 0.437 nan 8.290 nan 0.000 0.559 121 L N 1.091 122.023 121.223 -0.485 0.000 2.275 121 L HA 0.588 4.928 4.340 -0.000 0.000 0.288 121 L C -0.426 176.429 176.870 -0.025 0.000 1.046 121 L CA -0.667 54.070 54.840 -0.173 0.000 0.805 121 L CB 1.174 43.145 42.059 -0.147 0.000 1.193 121 L HN -0.025 nan 8.230 nan 0.000 0.426 122 L N 4.382 125.652 121.223 0.077 0.000 2.295 122 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 122 L C -0.137 176.809 176.870 0.128 0.000 1.035 122 L CA -0.577 54.340 54.840 0.129 0.000 0.806 122 L CB 1.697 43.848 42.059 0.155 0.000 1.214 122 L HN 0.680 nan 8.230 nan 0.000 0.426 123 T N 0.421 115.065 114.554 0.150 0.000 3.064 123 T HA 0.540 4.890 4.350 -0.000 0.000 0.367 123 T C -0.336 174.552 174.700 0.314 0.000 1.202 123 T CA -0.682 61.578 62.100 0.267 0.000 1.133 123 T CB 0.630 69.571 68.868 0.122 0.000 1.074 123 T HN 0.319 nan 8.240 nan 0.000 0.519 124 V N 1.465 121.521 119.914 0.237 0.000 3.096 124 V HA 0.613 4.733 4.120 -0.000 0.000 0.319 124 V C 1.112 177.134 176.094 -0.121 0.000 1.103 124 V CA -1.256 61.088 62.300 0.073 0.000 1.016 124 V CB 1.353 33.207 31.823 0.052 0.000 1.090 124 V HN 0.660 nan 8.190 nan 0.000 0.449 125 L N 1.031 122.183 121.223 -0.118 0.000 2.270 125 L HA 0.255 4.595 4.340 -0.000 0.000 0.210 125 L C 0.601 177.375 176.870 -0.160 0.000 1.104 125 L CA 1.025 55.748 54.840 -0.196 0.000 0.804 125 L CB -0.404 41.588 42.059 -0.113 0.000 0.937 125 L HN 1.050 nan 8.230 nan 0.000 0.450 126 N N -3.137 115.511 118.700 -0.088 0.000 2.927 126 N HA 0.029 4.769 4.740 -0.000 0.000 0.248 126 N C 0.077 175.580 175.510 -0.013 0.000 1.443 126 N CA -0.760 52.258 53.050 -0.053 0.000 0.870 126 N CB 0.717 39.177 38.487 -0.044 0.000 1.444 126 N HN -0.081 nan 8.380 nan 0.000 0.519 127 E N -0.396 119.807 120.200 0.005 0.000 2.160 127 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 127 E C 0.521 177.140 176.600 0.031 0.000 0.991 127 E CA 1.432 57.849 56.400 0.028 0.000 0.810 127 E CB 0.074 29.793 29.700 0.032 0.000 0.742 127 E HN 0.618 nan 8.360 nan 0.000 0.466 128 E N 0.531 120.740 120.200 0.016 0.000 2.118 128 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 128 E C 2.034 178.659 176.600 0.042 0.000 0.992 128 E CA 1.277 57.690 56.400 0.020 0.000 0.804 128 E CB -0.025 29.668 29.700 -0.012 0.000 0.741 128 E HN 0.350 nan 8.360 nan 0.000 0.458 129 Q N -0.536 119.280 119.800 0.025 0.000 2.170 129 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 129 Q C 2.138 178.188 176.000 0.084 0.000 0.976 129 Q CA 1.259 57.093 55.803 0.050 0.000 0.858 129 Q CB -0.128 28.625 28.738 0.024 0.000 0.907 129 Q HN 0.300 nan 8.270 nan 0.000 0.433 130 A N 0.921 123.779 122.820 0.064 0.000 1.872 130 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 130 A C 2.077 179.691 177.584 0.051 0.000 1.187 130 A CA 0.875 52.946 52.037 0.057 0.000 0.614 130 A CB -0.607 18.435 19.000 0.070 0.000 0.826 130 A HN 0.253 nan 8.150 nan 0.000 0.442 131 L N -2.089 119.174 121.223 0.067 0.000 2.046 131 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 131 L C 2.603 179.520 176.870 0.078 0.000 1.077 131 L CA 1.778 56.653 54.840 0.059 0.000 0.747 131 L CB -0.720 41.376 42.059 0.063 0.000 0.896 131 L HN 0.554 nan 8.230 nan 0.000 0.432 132 Y N 1.162 121.449 120.300 -0.021 0.000 2.207 132 Y HA -0.223 4.326 4.550 -0.000 0.000 0.287 132 Y C 2.542 178.424 175.900 -0.031 0.000 1.156 132 Y CA 1.510 59.602 58.100 -0.013 0.000 1.182 132 Y CB -0.129 38.330 38.460 -0.003 0.000 0.979 132 Y HN -0.008 nan 8.280 nan 0.000 0.521 133 R N -0.578 119.888 120.500 -0.056 0.000 2.299 133 R HA 0.168 4.508 4.340 -0.000 0.000 0.197 133 R C 1.600 177.753 176.300 -0.244 0.000 0.971 133 R CA 0.552 56.466 56.100 -0.310 0.000 1.030 133 R CB -0.032 29.968 30.300 -0.500 0.000 0.932 133 R HN 0.287 nan 8.270 nan 0.000 0.477 134 A N -0.118 122.615 122.820 -0.145 0.000 2.423 134 A HA 0.345 4.665 4.320 -0.000 0.000 0.246 134 A C 1.227 178.724 177.584 -0.146 0.000 1.278 134 A CA 0.413 52.370 52.037 -0.133 0.000 0.903 134 A CB 0.142 19.107 19.000 -0.060 0.000 0.997 134 A HN 0.337 nan 8.150 nan 0.000 0.510 135 G N -1.468 107.226 108.800 -0.177 0.000 2.157 135 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.248 135 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.248 135 G C -0.090 174.747 174.900 -0.105 0.000 0.979 135 G CA 0.363 45.361 45.100 -0.169 0.000 0.650 135 G HN 0.333 nan 8.290 nan 0.000 0.529 136 L N 0.209 121.394 121.223 -0.063 0.000 2.431 136 L HA 0.581 4.921 4.340 -0.000 0.000 0.260 136 L C 1.135 178.038 176.870 0.054 0.000 1.098 136 L CA -0.291 54.548 54.840 -0.002 0.000 0.800 136 L CB 0.434 42.504 42.059 0.019 0.000 1.210 136 L HN 0.240 nan 8.230 nan 0.000 0.465 137 N N 1.598 120.345 118.700 0.078 0.000 2.716 137 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 137 N C 0.931 176.556 175.510 0.191 0.000 1.033 137 N CA 1.104 54.233 53.050 0.132 0.000 0.727 137 N CB -1.224 37.363 38.487 0.167 0.000 0.950 137 N HN 1.036 nan 8.380 nan 0.000 0.541 138 G N -2.686 106.170 108.800 0.094 0.000 2.179 138 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.260 138 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.260 138 G C 0.524 175.406 174.900 -0.031 0.000 0.977 138 G CA 0.723 45.874 45.100 0.086 0.000 0.641 138 G HN 0.909 nan 8.290 nan 0.000 0.533 139 G N -0.938 107.681 108.800 -0.303 0.000 2.528 139 G HA2 0.555 4.515 3.960 -0.000 0.000 0.289 139 G HA3 0.555 4.515 3.960 -0.000 0.000 0.289 139 G C -0.316 174.372 174.900 -0.353 0.000 1.192 139 G CA 0.049 44.619 45.100 -0.883 0.000 0.921 139 G HN 0.876 nan 8.290 nan 0.000 0.512 140 H N 0.308 119.156 119.070 -0.371 0.000 2.580 140 H HA 0.264 4.820 4.556 -0.000 0.000 0.322 140 H C 0.239 175.496 175.328 -0.117 0.000 1.082 140 H CA -0.748 55.180 56.048 -0.199 0.000 1.383 140 H CB 0.852 30.502 29.762 -0.187 0.000 1.450 140 H HN 0.336 nan 8.280 nan 0.000 0.505 141 N N 3.436 121.742 118.700 -0.656 0.000 2.405 141 N HA -0.047 4.693 4.740 -0.000 0.000 0.260 141 N C 0.123 175.106 175.510 -0.878 0.000 1.152 141 N CA 0.197 52.909 53.050 -0.563 0.000 0.948 141 N CB 0.120 38.384 38.487 -0.372 0.000 1.111 141 N HN 0.686 nan 8.380 nan 0.000 0.485 142 H N 2.035 120.588 119.070 -0.862 0.000 2.491 142 H HA 0.038 4.594 4.556 -0.000 0.000 0.290 142 H C 1.812 176.229 175.328 -1.518 0.000 1.050 142 H CA 1.261 56.706 56.048 -1.006 0.000 1.309 142 H CB -0.072 29.202 29.762 -0.813 0.000 1.392 142 H HN 0.725 nan 8.280 nan 0.000 0.554 143 G N 0.386 108.537 108.800 -1.082 0.000 2.442 143 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 143 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 143 G C 1.492 176.158 174.900 -0.390 0.000 1.141 143 G CA 0.974 45.640 45.100 -0.724 0.000 0.763 143 G HN 0.495 nan 8.290 nan 0.000 0.554 144 N N 0.833 119.316 118.700 -0.361 0.000 2.069 144 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 144 N C 1.589 177.041 175.510 -0.096 0.000 1.031 144 N CA 1.259 54.210 53.050 -0.165 0.000 0.852 144 N CB -0.156 38.250 38.487 -0.135 0.000 1.018 144 N HN 0.224 nan 8.380 nan 0.000 0.423 145 D N 0.244 120.527 120.400 -0.194 0.000 2.144 145 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 145 D C 1.642 178.012 176.300 0.116 0.000 0.984 145 D CA 0.808 54.782 54.000 -0.042 0.000 0.834 145 D CB -0.291 40.471 40.800 -0.064 0.000 0.955 145 D HN 0.445 nan 8.370 nan 0.000 0.465 146 W N 1.561 122.870 121.300 0.014 0.000 2.388 146 W HA 0.067 4.727 4.660 0.000 0.000 0.294 146 W C 2.542 179.056 176.519 -0.008 0.000 1.212 146 W CA 0.691 58.039 57.345 0.005 0.000 1.271 146 W CB -1.497 27.970 29.460 0.011 0.000 1.126 146 W HN 0.007 nan 8.180 nan 0.000 0.535 147 G N 0.244 109.160 108.800 0.193 0.000 2.421 147 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 147 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 147 G C 1.771 176.689 174.900 0.029 0.000 1.171 147 G CA 1.638 46.805 45.100 0.112 0.000 0.775 147 G HN 0.225 nan 8.290 nan 0.000 0.543 148 S N 1.089 116.814 115.700 0.042 0.000 2.356 148 S HA -0.044 4.426 4.470 -0.000 0.000 0.223 148 S C 2.799 177.336 174.600 -0.105 0.000 1.032 148 S CA 1.284 59.427 58.200 -0.095 0.000 1.005 148 S CB -0.450 62.807 63.200 0.095 0.000 0.867 148 S HN 0.601 nan 8.310 nan 0.000 0.449 149 A N 1.520 124.351 122.820 0.017 0.000 1.933 149 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 149 A C 2.338 179.914 177.584 -0.013 0.000 1.175 149 A CA 1.765 53.815 52.037 0.022 0.000 0.628 149 A CB -1.044 18.007 19.000 0.085 0.000 0.814 149 A HN 0.520 nan 8.150 nan 0.000 0.444 150 A N -0.595 122.221 122.820 -0.007 0.000 1.877 150 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 150 A C 2.242 179.794 177.584 -0.054 0.000 1.186 150 A CA 1.775 53.799 52.037 -0.021 0.000 0.620 150 A CB -0.969 18.032 19.000 0.002 0.000 0.822 150 A HN 0.383 nan 8.150 nan 0.000 0.443 151 V N 0.071 119.918 119.914 -0.111 0.000 2.295 151 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 151 V C 2.559 178.594 176.094 -0.099 0.000 1.049 151 V CA 2.415 64.633 62.300 -0.138 0.000 1.024 151 V CB -0.734 30.893 31.823 -0.327 0.000 0.648 151 V HN 0.785 nan 8.190 nan 0.000 0.447 152 E N -0.431 119.704 120.200 -0.108 0.000 2.038 152 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 152 E C 2.285 178.869 176.600 -0.026 0.000 1.000 152 E CA 1.585 57.956 56.400 -0.048 0.000 0.803 152 E CB -0.089 29.591 29.700 -0.033 0.000 0.750 152 E HN 0.351 nan 8.360 nan 0.000 0.448 153 M N 0.035 119.617 119.600 -0.030 0.000 2.229 153 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 153 M C 2.341 178.620 176.300 -0.035 0.000 1.063 153 M CA 1.347 56.631 55.300 -0.026 0.000 1.114 153 M CB -1.175 31.409 32.600 -0.027 0.000 1.387 153 M HN 0.263 nan 8.290 nan 0.000 0.420 154 G N 0.239 109.015 108.800 -0.041 0.000 2.404 154 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 154 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 154 G C 1.691 176.539 174.900 -0.087 0.000 1.174 154 G CA 0.373 45.440 45.100 -0.056 0.000 0.780 154 G HN 0.398 nan 8.290 nan 0.000 0.537 155 L N -0.043 121.151 121.223 -0.048 0.000 2.093 155 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 155 L C 2.646 179.520 176.870 0.006 0.000 1.085 155 L CA 1.004 55.837 54.840 -0.012 0.000 0.755 155 L CB -0.209 41.910 42.059 0.100 0.000 0.904 155 L HN 0.152 nan 8.230 nan 0.000 0.435 156 K N -0.228 120.176 120.400 0.006 0.000 2.555 156 K HA 0.012 4.332 4.320 -0.000 0.000 0.193 156 K C 1.575 178.169 176.600 -0.010 0.000 1.032 156 K CA 0.678 56.975 56.287 0.016 0.000 1.004 156 K CB 0.143 32.650 32.500 0.011 0.000 0.804 156 K HN 0.304 nan 8.250 nan 0.000 0.496 157 A N 0.402 123.191 122.820 -0.052 0.000 1.999 157 A HA 0.130 4.450 4.320 -0.000 0.000 0.200 157 A C 1.764 179.281 177.584 -0.112 0.000 1.363 157 A CA -0.197 51.801 52.037 -0.064 0.000 0.844 157 A CB -0.135 18.827 19.000 -0.063 0.000 0.954 157 A HN 0.148 nan 8.150 nan 0.000 0.481 158 L N -1.044 120.040 121.223 -0.233 0.000 2.093 158 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 158 L C 0.567 177.191 176.870 -0.410 0.000 1.085 158 L CA 1.163 55.755 54.840 -0.413 0.000 0.755 158 L CB -0.115 41.507 42.059 -0.728 0.000 0.904 158 L HN 0.507 nan 8.230 nan 0.000 0.435 159 Y N 0.000 120.301 120.300 0.002 0.000 2.660 159 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 159 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 159 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758