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 1sql_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 175.000 174.900 0.167 0.000 0.946 1 G CA 0.000 45.230 45.100 0.217 0.000 0.502 2 D N 2.268 122.728 120.400 0.100 0.000 2.368 2 D HA 0.508 5.145 4.640 -0.005 0.000 0.240 2 D C 0.258 176.513 176.300 -0.075 0.000 1.169 2 D CA 0.594 54.601 54.000 0.011 0.000 0.906 2 D CB 1.065 41.874 40.800 0.014 0.000 1.187 2 D HN 0.689 nan 8.370 nan 0.000 0.435 3 K N -0.489 119.810 120.400 -0.168 0.000 2.587 3 K HA 0.493 4.810 4.320 -0.005 0.000 0.276 3 K C -1.305 175.179 176.600 -0.193 0.000 0.956 3 K CA -0.875 55.237 56.287 -0.291 0.000 0.857 3 K CB 1.090 33.158 32.500 -0.720 0.000 1.431 3 K HN 0.182 nan 8.250 nan 0.000 0.420 4 L N 2.156 123.282 121.223 -0.161 0.000 2.307 4 L HA 0.466 4.803 4.340 -0.005 0.000 0.282 4 L C -0.741 176.060 176.870 -0.115 0.000 1.051 4 L CA -1.170 53.623 54.840 -0.078 0.000 0.804 4 L CB 0.901 42.944 42.059 -0.025 0.000 1.197 4 L HN 0.503 nan 8.230 nan 0.000 0.431 5 I N 4.074 124.590 120.570 -0.090 0.000 2.433 5 I HA 0.386 4.553 4.170 -0.005 0.000 0.292 5 I C -0.727 175.333 176.117 -0.095 0.000 1.001 5 I CA -0.211 61.024 61.300 -0.108 0.000 1.119 5 I CB 1.780 39.710 38.000 -0.117 0.000 1.289 5 I HN 0.261 nan 8.210 nan 0.000 0.438 6 L N 6.725 127.910 121.223 -0.065 0.000 2.345 6 L HA 0.531 4.868 4.340 -0.005 0.000 0.274 6 L C -0.195 176.651 176.870 -0.040 0.000 0.999 6 L CA -0.328 54.488 54.840 -0.040 0.000 0.849 6 L CB 0.880 42.967 42.059 0.047 0.000 1.220 6 L HN 0.337 nan 8.230 nan 0.000 0.422 7 K N 1.789 122.149 120.400 -0.067 0.000 2.182 7 K HA 0.608 4.925 4.320 -0.005 0.000 0.262 7 K C 0.695 177.250 176.600 -0.075 0.000 0.957 7 K CA -0.258 55.989 56.287 -0.066 0.000 0.842 7 K CB 1.902 34.359 32.500 -0.070 0.000 1.099 7 K HN 0.646 nan 8.250 nan 0.000 0.438 8 G N 2.938 111.688 108.800 -0.082 0.000 2.366 8 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.299 8 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.299 8 G C 0.068 174.888 174.900 -0.134 0.000 1.020 8 G CA 0.139 45.178 45.100 -0.103 0.000 1.026 8 G HN 0.461 nan 8.290 nan 0.000 0.512 9 L N -0.453 120.673 121.223 -0.161 0.000 2.410 9 L HA 0.313 4.650 4.340 -0.005 0.000 0.273 9 L C 0.839 177.428 176.870 -0.467 0.000 1.144 9 L CA 0.215 54.858 54.840 -0.330 0.000 0.863 9 L CB 0.676 42.517 42.059 -0.363 0.000 1.140 9 L HN 0.134 nan 8.230 nan 0.000 0.463 10 K N 4.262 124.367 120.400 -0.492 0.000 2.293 10 K HA 0.577 4.894 4.320 -0.005 0.000 0.267 10 K C -1.292 175.093 176.600 -0.358 0.000 1.010 10 K CA -0.414 55.690 56.287 -0.305 0.000 0.875 10 K CB 1.404 33.829 32.500 -0.124 0.000 1.106 10 K HN 0.189 nan 8.250 nan 0.000 0.450 11 F N 1.352 121.365 119.950 0.106 0.000 2.563 11 F HA 0.278 4.807 4.527 0.003 0.000 0.316 11 F C -0.353 175.544 175.800 0.163 0.000 1.076 11 F CA -1.198 56.869 58.000 0.111 0.000 0.921 11 F CB 0.991 40.013 39.000 0.037 0.000 1.209 11 F HN 0.362 nan 8.300 nan 0.000 0.462 12 Y N 1.152 121.615 120.300 0.273 0.000 2.326 12 Y HA 0.663 5.208 4.550 -0.007 0.000 0.337 12 Y C 0.142 176.067 175.900 0.041 0.000 1.023 12 Y CA -0.293 57.883 58.100 0.127 0.000 1.143 12 Y CB 0.956 39.429 38.460 0.022 0.000 1.183 12 Y HN 0.667 nan 8.280 nan 0.000 0.485 13 G N 3.324 111.978 108.800 -0.243 0.000 2.766 13 G HA2 0.442 4.399 3.960 -0.005 0.000 0.288 13 G HA3 0.442 4.399 3.960 -0.005 0.000 0.288 13 G C -1.625 172.940 174.900 -0.559 0.000 1.408 13 G CA -0.801 44.122 45.100 -0.295 0.000 0.852 13 G HN 0.440 nan 8.290 nan 0.000 0.487 14 F N 0.729 120.484 119.950 -0.325 0.000 2.841 14 F HA 0.348 4.874 4.527 -0.002 0.000 0.358 14 F C 0.663 176.304 175.800 -0.265 0.000 1.261 14 F CA -0.757 57.136 58.000 -0.179 0.000 1.233 14 F CB 0.150 39.086 39.000 -0.105 0.000 1.008 14 F HN 0.180 nan 8.300 nan 0.000 0.507 15 H N 0.558 119.714 119.070 0.145 0.000 2.551 15 H HA 0.756 5.308 4.556 -0.006 0.000 0.358 15 H C 0.656 176.109 175.328 0.208 0.000 1.151 15 H CA 0.015 56.130 56.048 0.110 0.000 1.374 15 H CB 1.517 31.237 29.762 -0.071 0.000 1.473 15 H HN 0.423 nan 8.280 nan 0.000 0.574 16 G N -0.975 107.974 108.800 0.248 0.000 2.350 16 G HA2 0.283 4.240 3.960 -0.005 0.000 0.305 16 G HA3 0.283 4.240 3.960 -0.005 0.000 0.305 16 G C 0.019 174.991 174.900 0.121 0.000 1.479 16 G CA -0.116 45.091 45.100 0.178 0.000 0.949 16 G HN 0.633 nan 8.290 nan 0.000 0.651 17 A N -0.428 122.448 122.820 0.092 0.000 1.943 17 A HA 0.519 4.836 4.320 -0.005 0.000 0.213 17 A C 1.132 178.751 177.584 0.059 0.000 1.181 17 A CA 0.996 53.074 52.037 0.068 0.000 0.653 17 A CB -0.287 18.747 19.000 0.056 0.000 0.833 17 A HN 0.804 nan 8.150 nan 0.000 0.451 18 I N 0.197 120.803 120.570 0.059 0.000 2.556 18 I HA 0.243 4.410 4.170 -0.005 0.000 0.284 18 I C 1.654 177.806 176.117 0.058 0.000 1.114 18 I CA 0.342 61.673 61.300 0.051 0.000 1.418 18 I CB 0.987 39.014 38.000 0.045 0.000 1.394 18 I HN 0.236 nan 8.210 nan 0.000 0.552 19 A N 4.867 127.716 122.820 0.049 0.000 1.892 19 A HA -0.205 4.112 4.320 -0.005 0.000 0.218 19 A C 1.997 179.618 177.584 0.061 0.000 1.188 19 A CA 1.628 53.695 52.037 0.050 0.000 0.631 19 A CB -0.564 18.459 19.000 0.037 0.000 0.822 19 A HN 0.767 nan 8.150 nan 0.000 0.447 20 E N 0.112 120.346 120.200 0.057 0.000 2.209 20 E HA -0.154 4.193 4.350 -0.005 0.000 0.196 20 E C 1.873 178.527 176.600 0.089 0.000 0.993 20 E CA 1.356 57.795 56.400 0.066 0.000 0.819 20 E CB -0.255 29.476 29.700 0.052 0.000 0.745 20 E HN 0.775 nan 8.360 nan 0.000 0.477 21 E N 0.039 120.291 120.200 0.087 0.000 2.106 21 E HA -0.105 4.242 4.350 -0.005 0.000 0.192 21 E C 1.999 178.697 176.600 0.164 0.000 0.984 21 E CA 0.582 57.044 56.400 0.103 0.000 0.806 21 E CB -0.016 29.739 29.700 0.092 0.000 0.750 21 E HN 0.175 nan 8.360 nan 0.000 0.458 22 R N 0.148 120.742 120.500 0.156 0.000 2.148 22 R HA -0.065 4.272 4.340 -0.005 0.000 0.223 22 R C 2.584 179.024 176.300 0.233 0.000 1.088 22 R CA 1.631 57.845 56.100 0.190 0.000 0.985 22 R CB -0.192 30.169 30.300 0.101 0.000 0.880 22 R HN 0.252 nan 8.270 nan 0.000 0.451 23 T N -1.470 113.193 114.554 0.181 0.000 2.976 23 T HA 0.001 4.348 4.350 -0.005 0.000 0.257 23 T C 1.799 176.673 174.700 0.291 0.000 1.051 23 T CA 0.289 62.485 62.100 0.160 0.000 1.141 23 T CB 0.021 68.941 68.868 0.088 0.000 0.881 23 T HN -0.010 nan 8.240 nan 0.000 0.461 24 L N 1.601 122.990 121.223 0.277 0.000 2.127 24 L HA 0.483 4.820 4.340 -0.005 0.000 0.203 24 L C 1.459 178.532 176.870 0.338 0.000 1.080 24 L CA 1.715 56.719 54.840 0.273 0.000 0.768 24 L CB -0.920 41.233 42.059 0.156 0.000 0.924 24 L HN 0.799 nan 8.230 nan 0.000 0.444 25 G N -0.400 108.528 108.800 0.214 0.000 2.795 25 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.664 25 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.664 25 G C -0.784 173.905 174.900 -0.351 0.000 1.381 25 G CA 0.020 44.965 45.100 -0.257 0.000 0.853 25 G HN 0.672 nan 8.290 nan 0.000 0.545 26 Q N -1.813 117.442 119.800 -0.908 0.000 2.804 26 Q HA 0.695 5.032 4.340 -0.005 0.000 0.302 26 Q C -0.762 174.612 176.000 -1.043 0.000 0.885 26 Q CA -1.319 53.983 55.803 -0.835 0.000 0.759 26 Q CB 0.724 29.134 28.738 -0.547 0.000 1.465 26 Q HN 0.655 nan 8.270 nan 0.000 0.432 27 M N 1.024 120.235 119.600 -0.649 0.000 2.274 27 M HA 0.511 4.988 4.480 -0.005 0.000 0.344 27 M C -1.196 174.815 176.300 -0.481 0.000 1.161 27 M CA 0.023 55.110 55.300 -0.354 0.000 1.126 27 M CB 0.074 32.586 32.600 -0.147 0.000 1.522 27 M HN 0.601 nan 8.290 nan 0.000 0.461 28 F N 2.182 122.069 119.950 -0.104 0.000 2.551 28 F HA 0.565 5.090 4.527 -0.003 0.000 0.316 28 F C -0.497 175.262 175.800 -0.069 0.000 1.089 28 F CA -0.974 56.993 58.000 -0.055 0.000 0.915 28 F CB 1.517 40.525 39.000 0.013 0.000 1.186 28 F HN 0.334 nan 8.300 nan 0.000 0.456 29 L N 3.874 125.122 121.223 0.043 0.000 2.313 29 L HA 0.842 5.179 4.340 -0.005 0.000 0.283 29 L C -1.316 175.520 176.870 -0.058 0.000 1.013 29 L CA -0.508 54.285 54.840 -0.078 0.000 0.816 29 L CB 1.353 43.294 42.059 -0.196 0.000 1.236 29 L HN 0.379 nan 8.230 nan 0.000 0.419 30 V N 3.466 123.347 119.914 -0.055 0.000 2.588 30 V HA 0.580 4.697 4.120 -0.005 0.000 0.304 30 V C -1.027 175.049 176.094 -0.029 0.000 1.042 30 V CA -0.713 61.584 62.300 -0.005 0.000 0.877 30 V CB 1.719 33.609 31.823 0.111 0.000 0.996 30 V HN 0.635 nan 8.190 nan 0.000 0.425 31 D N 3.886 124.273 120.400 -0.023 0.000 2.362 31 D HA 0.729 5.366 4.640 -0.005 0.000 0.247 31 D C -0.690 175.621 176.300 0.017 0.000 1.050 31 D CA -0.082 53.908 54.000 -0.017 0.000 0.839 31 D CB 2.517 43.300 40.800 -0.028 0.000 1.283 31 D HN 0.406 nan 8.370 nan 0.000 0.477 32 I N 1.452 122.030 120.570 0.013 0.000 2.534 32 I HA 0.218 4.385 4.170 -0.005 0.000 0.288 32 I C -1.064 175.035 176.117 -0.030 0.000 1.077 32 I CA -0.818 60.496 61.300 0.024 0.000 1.051 32 I CB 2.178 40.204 38.000 0.044 0.000 1.234 32 I HN 0.007 nan 8.210 nan 0.000 0.425 33 D N 5.753 126.122 120.400 -0.052 0.000 2.481 33 D HA 0.567 5.204 4.640 -0.005 0.000 0.246 33 D C -0.510 175.650 176.300 -0.233 0.000 1.109 33 D CA -0.124 53.727 54.000 -0.249 0.000 0.845 33 D CB 2.159 42.693 40.800 -0.444 0.000 1.160 33 D HN 0.546 nan 8.370 nan 0.000 0.534 34 A N 3.067 125.764 122.820 -0.206 0.000 2.273 34 A HA 0.390 4.707 4.320 -0.005 0.000 0.315 34 A C -0.490 177.051 177.584 -0.071 0.000 1.256 34 A CA -0.831 51.185 52.037 -0.034 0.000 0.851 34 A CB 0.726 19.713 19.000 -0.023 0.000 1.172 34 A HN 0.470 nan 8.150 nan 0.000 0.508 35 W N 2.586 123.914 121.300 0.047 0.000 2.304 35 W HA 0.448 5.106 4.660 -0.003 0.000 0.313 35 W C -0.279 176.253 176.519 0.022 0.000 1.323 35 W CA 0.243 57.620 57.345 0.052 0.000 1.223 35 W CB 1.450 30.969 29.460 0.097 0.000 1.237 35 W HN 0.538 nan 8.180 nan 0.000 0.535 36 V N 3.799 123.814 119.914 0.167 0.000 2.903 36 V HA 0.090 4.207 4.120 -0.005 0.000 0.289 36 V C -0.386 175.743 176.094 0.059 0.000 1.355 36 V CA -0.571 61.784 62.300 0.091 0.000 0.953 36 V CB 1.820 33.660 31.823 0.028 0.000 1.102 36 V HN 0.442 nan 8.190 nan 0.000 0.435 37 S N 5.872 121.605 115.700 0.055 0.000 2.546 37 S HA 0.297 4.764 4.470 -0.005 0.000 0.290 37 S C 0.643 175.252 174.600 0.016 0.000 1.262 37 S CA 0.017 58.241 58.200 0.040 0.000 1.083 37 S CB 0.087 63.309 63.200 0.037 0.000 0.859 37 S HN 0.702 nan 8.310 nan 0.000 0.495 38 L N 4.922 126.152 121.223 0.011 0.000 2.728 38 L HA 0.255 4.592 4.340 -0.005 0.000 0.238 38 L C 2.129 178.999 176.870 0.001 0.000 1.143 38 L CA -0.118 54.721 54.840 -0.002 0.000 0.937 38 L CB -0.174 41.880 42.059 -0.008 0.000 1.225 38 L HN 0.650 nan 8.230 nan 0.000 0.507 39 K N 1.124 121.528 120.400 0.008 0.000 2.026 39 K HA -0.204 4.113 4.320 -0.005 0.000 0.208 39 K C 2.156 178.759 176.600 0.005 0.000 1.048 39 K CA 1.390 57.682 56.287 0.008 0.000 0.929 39 K CB 0.181 32.689 32.500 0.014 0.000 0.713 39 K HN 0.118 nan 8.250 nan 0.000 0.439 40 K N 0.077 120.480 120.400 0.005 0.000 1.985 40 K HA -0.150 4.167 4.320 -0.005 0.000 0.210 40 K C 2.039 178.638 176.600 -0.001 0.000 1.047 40 K CA 1.463 57.752 56.287 0.004 0.000 0.932 40 K CB -0.250 32.253 32.500 0.006 0.000 0.716 40 K HN 0.212 nan 8.250 nan 0.000 0.439 41 A N 0.642 123.459 122.820 -0.006 0.000 1.978 41 A HA -0.113 4.204 4.320 -0.005 0.000 0.220 41 A C 2.280 179.857 177.584 -0.011 0.000 1.170 41 A CA 2.021 54.050 52.037 -0.013 0.000 0.636 41 A CB -1.028 17.958 19.000 -0.024 0.000 0.810 41 A HN 0.576 nan 8.150 nan 0.000 0.448 42 G N -0.864 107.931 108.800 -0.008 0.000 2.443 42 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.219 42 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.219 42 G C 1.385 176.283 174.900 -0.003 0.000 1.131 42 G CA 0.910 46.007 45.100 -0.005 0.000 0.775 42 G HN 0.671 nan 8.290 nan 0.000 0.547 43 E N 0.067 120.267 120.200 -0.001 0.000 2.364 43 E HA 0.001 4.348 4.350 -0.005 0.000 0.196 43 E C 2.579 179.179 176.600 -0.001 0.000 0.990 43 E CA 0.717 57.117 56.400 0.000 0.000 0.886 43 E CB 0.297 29.999 29.700 0.003 0.000 0.866 43 E HN 0.548 nan 8.360 nan 0.000 0.493 44 S N 0.173 115.872 115.700 -0.002 0.000 2.483 44 S HA -0.042 4.425 4.470 -0.005 0.000 0.221 44 S C 0.814 175.411 174.600 -0.005 0.000 1.030 44 S CA 0.488 58.686 58.200 -0.002 0.000 0.925 44 S CB 0.339 63.539 63.200 -0.001 0.000 0.795 44 S HN 0.087 nan 8.310 nan 0.000 0.511 45 D N 1.289 121.684 120.400 -0.008 0.000 2.870 45 D HA -0.157 4.480 4.640 -0.005 0.000 0.228 45 D C -0.721 175.570 176.300 -0.015 0.000 1.147 45 D CA 0.550 54.543 54.000 -0.012 0.000 0.757 45 D CB -1.863 38.931 40.800 -0.009 0.000 1.091 45 D HN 0.515 nan 8.370 nan 0.000 0.429 46 N N 0.752 119.443 118.700 -0.015 0.000 2.417 46 N HA 0.176 4.913 4.740 -0.005 0.000 0.274 46 N C 1.299 176.795 175.510 -0.024 0.000 0.987 46 N CA -0.596 52.445 53.050 -0.015 0.000 0.912 46 N CB 1.060 39.543 38.487 -0.007 0.000 1.177 46 N HN 0.170 nan 8.380 nan 0.000 0.490 47 L N 3.096 124.300 121.223 -0.032 0.000 2.081 47 L HA -0.207 4.130 4.340 -0.005 0.000 0.212 47 L C 2.049 178.901 176.870 -0.030 0.000 1.080 47 L CA 1.706 56.517 54.840 -0.048 0.000 0.754 47 L CB -0.049 41.979 42.059 -0.052 0.000 0.893 47 L HN 0.737 nan 8.230 nan 0.000 0.433 48 E N -1.165 119.029 120.200 -0.009 0.000 2.265 48 E HA -0.258 4.089 4.350 -0.005 0.000 0.196 48 E C 0.988 177.594 176.600 0.011 0.000 0.996 48 E CA 1.344 57.749 56.400 0.010 0.000 0.832 48 E CB -0.255 29.454 29.700 0.016 0.000 0.756 48 E HN 0.462 nan 8.360 nan 0.000 0.491 49 D N 0.450 120.849 120.400 -0.002 0.000 2.349 49 D HA 0.039 4.676 4.640 -0.005 0.000 0.224 49 D C 0.383 176.674 176.300 -0.016 0.000 1.029 49 D CA 0.634 54.633 54.000 -0.003 0.000 0.879 49 D CB 0.689 41.486 40.800 -0.004 0.000 0.906 49 D HN 0.144 nan 8.370 nan 0.000 0.528 50 T N -0.971 113.567 114.554 -0.028 0.000 2.669 50 T HA 0.565 4.912 4.350 -0.005 0.000 0.283 50 T C -1.430 173.239 174.700 -0.051 0.000 1.019 50 T CA -0.604 61.467 62.100 -0.049 0.000 1.039 50 T CB 1.052 69.876 68.868 -0.072 0.000 1.374 50 T HN -0.296 nan 8.240 nan 0.000 0.523 51 I N 1.738 122.254 120.570 -0.091 0.000 2.404 51 I HA 0.449 4.616 4.170 -0.005 0.000 0.293 51 I C 0.260 176.261 176.117 -0.193 0.000 0.992 51 I CA -0.409 60.821 61.300 -0.118 0.000 1.149 51 I CB 1.834 39.695 38.000 -0.231 0.000 1.315 51 I HN 0.470 nan 8.210 nan 0.000 0.446 52 S N 4.754 120.354 115.700 -0.166 0.000 2.510 52 S HA 0.119 4.586 4.470 -0.005 0.000 0.279 52 S C 1.106 175.590 174.600 -0.194 0.000 1.284 52 S CA -0.226 57.825 58.200 -0.248 0.000 1.059 52 S CB 0.100 63.224 63.200 -0.126 0.000 0.901 52 S HN 0.555 nan 8.310 nan 0.000 0.491 53 Y N 3.255 123.510 120.300 -0.075 0.000 2.574 53 Y HA 0.069 4.618 4.550 -0.001 0.000 0.294 53 Y C 1.598 177.511 175.900 0.021 0.000 1.142 53 Y CA 0.153 58.215 58.100 -0.064 0.000 1.314 53 Y CB -0.508 37.920 38.460 -0.053 0.000 0.991 53 Y HN 0.428 nan 8.280 nan 0.000 0.555 54 V N 1.069 121.198 119.914 0.359 0.000 2.453 54 V HA -0.217 3.900 4.120 -0.005 0.000 0.247 54 V C 1.792 178.060 176.094 0.291 0.000 1.048 54 V CA 1.988 64.474 62.300 0.310 0.000 1.049 54 V CB -0.436 31.505 31.823 0.196 0.000 0.672 54 V HN 0.417 nan 8.190 nan 0.000 0.457 55 D N 0.162 120.679 120.400 0.194 0.000 2.123 55 D HA -0.066 4.571 4.640 -0.005 0.000 0.200 55 D C 2.140 178.588 176.300 0.246 0.000 0.976 55 D CA 1.180 55.327 54.000 0.245 0.000 0.831 55 D CB -0.099 40.898 40.800 0.327 0.000 0.974 55 D HN 0.362 nan 8.370 nan 0.000 0.469 56 I N 0.530 121.137 120.570 0.063 0.000 2.163 56 I HA -0.284 3.883 4.170 -0.005 0.000 0.243 56 I C 2.347 178.568 176.117 0.173 0.000 1.085 56 I CA 0.873 62.190 61.300 0.028 0.000 1.347 56 I CB -0.308 37.633 38.000 -0.100 0.000 1.044 56 I HN -0.080 nan 8.210 nan 0.000 0.408 57 F N 1.620 121.636 119.950 0.110 0.000 2.091 57 F HA -0.286 4.237 4.527 -0.007 0.000 0.299 57 F C 2.682 178.575 175.800 0.156 0.000 1.103 57 F CA 2.044 60.145 58.000 0.169 0.000 1.228 57 F CB -0.361 38.738 39.000 0.165 0.000 0.984 57 F HN -0.072 nan 8.300 nan 0.000 0.477 58 S N 1.027 116.852 115.700 0.208 0.000 2.368 58 S HA -0.187 4.280 4.470 -0.005 0.000 0.225 58 S C 2.148 176.705 174.600 -0.072 0.000 1.030 58 S CA 1.343 59.580 58.200 0.062 0.000 0.999 58 S CB -0.670 62.638 63.200 0.180 0.000 0.844 58 S HN 0.463 nan 8.310 nan 0.000 0.459 59 L N 1.058 122.295 121.223 0.022 0.000 1.970 59 L HA -0.195 4.142 4.340 -0.005 0.000 0.212 59 L C 2.690 179.490 176.870 -0.117 0.000 1.071 59 L CA 1.639 56.484 54.840 0.008 0.000 0.751 59 L CB -0.770 41.377 42.059 0.146 0.000 0.889 59 L HN 0.372 nan 8.230 nan 0.000 0.432 60 A N -0.127 122.612 122.820 -0.136 0.000 1.917 60 A HA -0.320 3.997 4.320 -0.005 0.000 0.219 60 A C 2.340 179.574 177.584 -0.583 0.000 1.182 60 A CA 2.299 54.205 52.037 -0.218 0.000 0.633 60 A CB -0.611 18.356 19.000 -0.055 0.000 0.819 60 A HN 0.477 nan 8.150 nan 0.000 0.448 61 K N -0.722 119.121 120.400 -0.928 0.000 2.026 61 K HA -0.205 4.112 4.320 -0.005 0.000 0.208 61 K C 1.913 178.110 176.600 -0.672 0.000 1.048 61 K CA 1.592 57.038 56.287 -1.401 0.000 0.929 61 K CB -0.167 31.693 32.500 -1.068 0.000 0.713 61 K HN 0.362 nan 8.250 nan 0.000 0.439 62 E N 0.909 120.880 120.200 -0.381 0.000 2.070 62 E HA -0.205 4.142 4.350 -0.005 0.000 0.197 62 E C 2.076 178.569 176.600 -0.178 0.000 1.004 62 E CA 1.380 57.656 56.400 -0.206 0.000 0.805 62 E CB -0.234 29.392 29.700 -0.122 0.000 0.744 62 E HN 0.466 nan 8.360 nan 0.000 0.451 63 I N 0.302 120.755 120.570 -0.194 0.000 2.202 63 I HA -0.212 3.955 4.170 -0.005 0.000 0.242 63 I C 2.405 178.447 176.117 -0.126 0.000 1.091 63 I CA 0.694 61.911 61.300 -0.137 0.000 1.368 63 I CB -0.290 37.633 38.000 -0.128 0.000 1.058 63 I HN -0.069 nan 8.210 nan 0.000 0.410 64 V N 0.864 120.644 119.914 -0.223 0.000 2.515 64 V HA -0.220 3.897 4.120 -0.005 0.000 0.250 64 V C 1.893 177.980 176.094 -0.012 0.000 1.058 64 V CA 1.712 63.926 62.300 -0.144 0.000 1.064 64 V CB -0.663 31.040 31.823 -0.200 0.000 0.675 64 V HN 0.467 nan 8.190 nan 0.000 0.461 65 E N -0.047 120.098 120.200 -0.092 0.000 2.474 65 E HA 0.194 4.541 4.350 -0.005 0.000 0.195 65 E C 1.262 177.890 176.600 0.046 0.000 1.039 65 E CA 0.267 56.677 56.400 0.018 0.000 0.881 65 E CB 0.292 29.997 29.700 0.008 0.000 0.970 65 E HN 0.621 nan 8.360 nan 0.000 0.486 66 G N 1.616 110.425 108.800 0.015 0.000 2.508 66 G HA2 0.109 4.066 3.960 -0.005 0.000 0.278 66 G HA3 0.109 4.066 3.960 -0.005 0.000 0.278 66 G C 0.003 174.914 174.900 0.017 0.000 1.389 66 G CA -0.477 44.629 45.100 0.010 0.000 1.050 66 G HN 0.181 nan 8.290 nan 0.000 0.522 67 S N 1.256 116.959 115.700 0.005 0.000 2.702 67 S HA 0.116 4.583 4.470 -0.005 0.000 0.314 67 S C -2.017 172.606 174.600 0.038 0.000 1.244 67 S CA -0.698 57.499 58.200 -0.004 0.000 1.058 67 S CB 0.377 63.576 63.200 -0.001 0.000 0.783 67 S HN 0.541 nan 8.310 nan 0.000 0.503 68 P HA 0.244 nan 4.420 nan 0.000 0.266 68 P C -0.358 177.047 177.300 0.176 0.000 1.195 68 P CA -0.210 62.882 63.100 -0.012 0.000 0.768 68 P CB 0.466 32.149 31.700 -0.028 0.000 0.838 69 R N 2.009 122.764 120.500 0.425 0.000 2.832 69 R HA 0.343 4.680 4.340 -0.005 0.000 0.271 69 R C 1.492 177.898 176.300 0.177 0.000 0.996 69 R CA -0.711 55.517 56.100 0.214 0.000 0.977 69 R CB 0.455 30.803 30.300 0.080 0.000 1.168 69 R HN 0.311 nan 8.270 nan 0.000 0.482 70 N N 0.508 119.267 118.700 0.098 0.000 2.135 70 N HA -0.000 4.737 4.740 -0.005 0.000 0.186 70 N C 0.002 175.566 175.510 0.089 0.000 1.027 70 N CA 1.212 54.316 53.050 0.089 0.000 0.849 70 N CB -0.064 38.458 38.487 0.058 0.000 1.002 70 N HN 0.317 nan 8.380 nan 0.000 0.425 71 L N 0.256 121.512 121.223 0.054 0.000 2.330 71 L HA 0.372 4.709 4.340 -0.005 0.000 0.271 71 L C 1.534 178.404 176.870 0.000 0.000 1.013 71 L CA -0.628 54.237 54.840 0.042 0.000 0.816 71 L CB 1.798 43.875 42.059 0.029 0.000 1.287 71 L HN -0.155 nan 8.230 nan 0.000 0.435 72 L N 0.202 121.443 121.223 0.029 0.000 2.083 72 L HA -0.161 4.176 4.340 -0.005 0.000 0.209 72 L C 2.117 178.969 176.870 -0.029 0.000 1.083 72 L CA 1.301 56.142 54.840 0.002 0.000 0.752 72 L CB -0.257 41.847 42.059 0.074 0.000 0.899 72 L HN 0.775 nan 8.230 nan 0.000 0.433 73 E N -0.124 120.075 120.200 -0.002 0.000 2.097 73 E HA -0.200 4.147 4.350 -0.005 0.000 0.196 73 E C 2.114 178.698 176.600 -0.028 0.000 1.000 73 E CA 2.038 58.436 56.400 -0.003 0.000 0.804 73 E CB -0.328 29.378 29.700 0.010 0.000 0.740 73 E HN 0.384 nan 8.360 nan 0.000 0.454 74 T N -0.018 114.510 114.554 -0.042 0.000 2.777 74 T HA -0.112 4.235 4.350 -0.005 0.000 0.266 74 T C 2.006 176.645 174.700 -0.101 0.000 1.040 74 T CA 1.214 63.280 62.100 -0.056 0.000 1.141 74 T CB -0.267 68.574 68.868 -0.045 0.000 0.868 74 T HN -0.023 nan 8.240 nan 0.000 0.444 75 V N 1.767 121.573 119.914 -0.180 0.000 2.358 75 V HA -0.132 3.985 4.120 -0.005 0.000 0.246 75 V C 2.911 178.916 176.094 -0.147 0.000 1.047 75 V CA 1.651 63.796 62.300 -0.259 0.000 1.035 75 V CB -1.198 30.322 31.823 -0.506 0.000 0.658 75 V HN 0.523 nan 8.190 nan 0.000 0.452 76 A N -0.238 122.524 122.820 -0.096 0.000 1.969 76 A HA -0.226 4.091 4.320 -0.005 0.000 0.218 76 A C 2.172 179.740 177.584 -0.027 0.000 1.169 76 A CA 1.905 53.918 52.037 -0.041 0.000 0.635 76 A CB -0.440 18.556 19.000 -0.008 0.000 0.810 76 A HN 0.543 nan 8.150 nan 0.000 0.445 77 E N -0.222 119.958 120.200 -0.033 0.000 2.072 77 E HA -0.129 4.218 4.350 -0.005 0.000 0.191 77 E C 1.698 178.281 176.600 -0.029 0.000 0.985 77 E CA 1.077 57.462 56.400 -0.025 0.000 0.801 77 E CB -0.300 29.386 29.700 -0.024 0.000 0.750 77 E HN 0.423 nan 8.360 nan 0.000 0.452 78 L N 0.315 121.512 121.223 -0.043 0.000 2.056 78 L HA -0.096 4.241 4.340 -0.005 0.000 0.207 78 L C 2.317 179.169 176.870 -0.030 0.000 1.078 78 L CA 1.295 56.111 54.840 -0.040 0.000 0.749 78 L CB -0.549 41.476 42.059 -0.057 0.000 0.901 78 L HN 0.247 nan 8.230 nan 0.000 0.433 79 I N -0.732 119.816 120.570 -0.036 0.000 2.151 79 I HA -0.377 3.789 4.170 -0.005 0.000 0.243 79 I C 2.600 178.727 176.117 0.017 0.000 1.080 79 I CA 1.430 62.722 61.300 -0.014 0.000 1.339 79 I CB -0.586 37.406 38.000 -0.013 0.000 1.039 79 I HN 0.274 nan 8.210 nan 0.000 0.409 80 A N -0.087 122.739 122.820 0.011 0.000 1.855 80 A HA -0.242 4.075 4.320 -0.005 0.000 0.215 80 A C 2.514 180.106 177.584 0.014 0.000 1.191 80 A CA 2.175 54.222 52.037 0.016 0.000 0.613 80 A CB -0.952 18.045 19.000 -0.005 0.000 0.829 80 A HN 0.423 nan 8.150 nan 0.000 0.442 81 S N -0.620 115.079 115.700 -0.002 0.000 2.370 81 S HA -0.202 4.265 4.470 -0.005 0.000 0.226 81 S C 2.048 176.652 174.600 0.006 0.000 1.033 81 S CA 1.804 60.001 58.200 -0.005 0.000 1.011 81 S CB -0.281 62.910 63.200 -0.015 0.000 0.852 81 S HN 0.431 nan 8.310 nan 0.000 0.457 82 K N 0.533 120.939 120.400 0.010 0.000 2.155 82 K HA 0.060 4.377 4.320 -0.005 0.000 0.203 82 K C 2.281 178.914 176.600 0.055 0.000 1.052 82 K CA 1.422 57.716 56.287 0.011 0.000 0.948 82 K CB -1.244 31.256 32.500 -0.000 0.000 0.728 82 K HN 0.452 nan 8.250 nan 0.000 0.448 83 T N 2.269 116.894 114.554 0.118 0.000 2.777 83 T HA -0.026 4.321 4.350 -0.005 0.000 0.266 83 T C 2.020 176.875 174.700 0.259 0.000 1.040 83 T CA 0.827 63.088 62.100 0.269 0.000 1.141 83 T CB -0.116 68.879 68.868 0.211 0.000 0.868 83 T HN 0.080 nan 8.240 nan 0.000 0.444 84 L N 0.683 121.984 121.223 0.130 0.000 2.093 84 L HA -0.063 4.274 4.340 -0.005 0.000 0.208 84 L C 2.787 179.702 176.870 0.075 0.000 1.085 84 L CA 1.352 56.252 54.840 0.100 0.000 0.755 84 L CB -0.411 41.671 42.059 0.039 0.000 0.904 84 L HN 0.359 nan 8.230 nan 0.000 0.435 85 E N 0.117 120.336 120.200 0.031 0.000 2.107 85 E HA -0.174 4.173 4.350 -0.005 0.000 0.191 85 E C 1.881 178.438 176.600 -0.071 0.000 0.982 85 E CA 0.732 57.125 56.400 -0.012 0.000 0.809 85 E CB 0.333 30.017 29.700 -0.028 0.000 0.756 85 E HN 0.275 nan 8.360 nan 0.000 0.459 86 K N -0.142 120.160 120.400 -0.163 0.000 2.243 86 K HA 0.026 4.343 4.320 -0.005 0.000 0.201 86 K C -0.035 176.182 176.600 -0.638 0.000 1.051 86 K CA 0.429 56.442 56.287 -0.457 0.000 0.970 86 K CB 0.232 32.304 32.500 -0.712 0.000 0.755 86 K HN 0.068 nan 8.250 nan 0.000 0.465 87 F N 2.442 122.437 119.950 0.075 0.000 2.434 87 F HA 0.188 4.712 4.527 -0.004 0.000 0.367 87 F C 1.430 177.277 175.800 0.079 0.000 1.093 87 F CA -1.066 56.984 58.000 0.084 0.000 1.085 87 F CB 0.630 39.651 39.000 0.035 0.000 1.322 87 F HN 0.092 nan 8.300 nan 0.000 0.452 88 H N 0.911 120.048 119.070 0.111 0.000 2.489 88 H HA -0.107 4.446 4.556 -0.005 0.000 0.293 88 H C 0.914 176.300 175.328 0.097 0.000 1.066 88 H CA 1.519 57.614 56.048 0.078 0.000 1.305 88 H CB -0.057 29.728 29.762 0.039 0.000 1.386 88 H HN 0.621 nan 8.280 nan 0.000 0.551 89 Q N 0.418 119.977 119.800 -0.400 0.000 2.230 89 Q HA 0.070 4.407 4.340 -0.005 0.000 0.202 89 Q C 0.478 176.451 176.000 -0.045 0.000 0.963 89 Q CA 0.169 55.812 55.803 -0.266 0.000 0.866 89 Q CB 0.353 28.942 28.738 -0.248 0.000 0.931 89 Q HN 0.359 nan 8.270 nan 0.000 0.452 90 I N 1.911 122.503 120.570 0.036 0.000 2.598 90 I HA -0.071 4.096 4.170 -0.005 0.000 0.284 90 I C 0.613 176.781 176.117 0.086 0.000 1.140 90 I CA 0.746 62.095 61.300 0.082 0.000 1.420 90 I CB 0.544 38.612 38.000 0.114 0.000 1.387 90 I HN 0.218 nan 8.210 nan 0.000 0.553 91 N N 3.588 122.354 118.700 0.111 0.000 2.415 91 N HA 0.311 5.048 4.740 -0.005 0.000 0.174 91 N C 0.180 175.705 175.510 0.026 0.000 1.048 91 N CA 0.135 53.228 53.050 0.072 0.000 0.895 91 N CB 0.474 39.011 38.487 0.083 0.000 1.036 91 N HN 0.771 nan 8.380 nan 0.000 0.449 92 A N 0.175 123.055 122.820 0.101 0.000 2.605 92 A HA 0.647 4.964 4.320 -0.005 0.000 0.294 92 A C -1.702 176.028 177.584 0.244 0.000 1.062 92 A CA -0.504 51.500 52.037 -0.056 0.000 0.682 92 A CB 1.276 20.075 19.000 -0.334 0.000 1.278 92 A HN -0.128 nan 8.150 nan 0.000 0.410 93 V N 1.009 120.943 119.914 0.033 0.000 2.760 93 V HA 0.666 4.783 4.120 -0.005 0.000 0.309 93 V C -0.164 176.089 176.094 0.266 0.000 1.077 93 V CA -0.596 61.852 62.300 0.248 0.000 0.910 93 V CB 1.961 33.847 31.823 0.105 0.000 1.008 93 V HN 0.960 nan 8.190 nan 0.000 0.424 94 R N 2.821 123.638 120.500 0.529 0.000 2.393 94 R HA 0.799 5.136 4.340 -0.005 0.000 0.315 94 R C -1.793 174.652 176.300 0.243 0.000 0.952 94 R CA -0.339 56.056 56.100 0.491 0.000 0.842 94 R CB 1.831 32.567 30.300 0.725 0.000 1.163 94 R HN 0.564 nan 8.270 nan 0.000 0.450 95 V N 4.995 125.011 119.914 0.171 0.000 2.448 95 V HA 0.393 4.510 4.120 -0.005 0.000 0.295 95 V C -0.536 175.611 176.094 0.088 0.000 1.025 95 V CA -0.825 61.536 62.300 0.103 0.000 0.859 95 V CB 1.811 33.675 31.823 0.068 0.000 0.988 95 V HN 0.723 nan 8.190 nan 0.000 0.431 96 K N 5.364 125.801 120.400 0.061 0.000 2.394 96 K HA 0.634 4.951 4.320 -0.005 0.000 0.260 96 K C -1.316 175.287 176.600 0.004 0.000 0.967 96 K CA -0.505 55.804 56.287 0.037 0.000 0.855 96 K CB 2.334 34.846 32.500 0.019 0.000 1.101 96 K HN 0.476 nan 8.250 nan 0.000 0.433 97 L N 2.352 123.585 121.223 0.016 0.000 2.356 97 L HA 0.475 4.812 4.340 -0.005 0.000 0.277 97 L C -1.097 175.793 176.870 0.033 0.000 0.996 97 L CA -0.226 54.631 54.840 0.029 0.000 0.822 97 L CB 1.840 43.923 42.059 0.040 0.000 1.256 97 L HN 0.679 nan 8.230 nan 0.000 0.413 98 S N 3.160 118.860 115.700 0.000 0.000 2.618 98 S HA 0.541 5.008 4.470 -0.005 0.000 0.277 98 S C -1.219 173.375 174.600 -0.010 0.000 1.138 98 S CA -0.945 57.249 58.200 -0.011 0.000 0.844 98 S CB 2.427 65.478 63.200 -0.249 0.000 1.127 98 S HN 0.442 nan 8.310 nan 0.000 0.474 99 K N 2.349 122.739 120.400 -0.017 0.000 2.389 99 K HA 0.340 4.657 4.320 -0.005 0.000 0.261 99 K C -1.996 174.564 176.600 -0.066 0.000 1.014 99 K CA -2.185 53.998 56.287 -0.172 0.000 0.920 99 K CB 1.431 33.820 32.500 -0.186 0.000 1.149 99 K HN 0.293 nan 8.250 nan 0.000 0.444 100 P HA -0.081 nan 4.420 nan 0.000 0.231 100 P C -0.614 176.663 177.300 -0.040 0.000 1.168 100 P CA 0.636 63.737 63.100 0.002 0.000 0.779 100 P CB 0.395 32.087 31.700 -0.014 0.000 0.844 101 N N 0.447 119.080 118.700 -0.111 0.000 2.696 101 N HA 0.202 4.939 4.740 -0.005 0.000 0.246 101 N C -0.930 174.514 175.510 -0.110 0.000 1.057 101 N CA -0.405 52.586 53.050 -0.098 0.000 0.867 101 N CB 2.237 40.658 38.487 -0.109 0.000 1.141 101 N HN -0.168 nan 8.380 nan 0.000 0.517 102 V N 1.305 121.180 119.914 -0.066 0.000 2.406 102 V HA 0.355 4.472 4.120 -0.005 0.000 0.272 102 V C 0.915 176.987 176.094 -0.036 0.000 1.043 102 V CA -1.002 61.267 62.300 -0.051 0.000 0.915 102 V CB 0.846 32.654 31.823 -0.024 0.000 0.988 102 V HN 0.640 nan 8.190 nan 0.000 0.466 103 A N 5.285 128.085 122.820 -0.033 0.000 2.540 103 A HA 0.429 4.746 4.320 -0.005 0.000 0.239 103 A C 1.088 178.668 177.584 -0.007 0.000 1.061 103 A CA 0.247 52.274 52.037 -0.017 0.000 0.758 103 A CB -0.441 18.555 19.000 -0.007 0.000 0.991 103 A HN 1.265 nan 8.150 nan 0.000 0.502 104 L N -0.148 121.073 121.223 -0.004 0.000 5.044 104 L HA -0.214 4.123 4.340 -0.005 0.000 0.412 104 L C -0.397 176.471 176.870 -0.004 0.000 0.971 104 L CA 0.104 54.943 54.840 -0.001 0.000 1.411 104 L CB -1.682 40.379 42.059 0.003 0.000 1.884 104 L HN 0.634 nan 8.230 nan 0.000 0.631 105 I N 1.929 122.495 120.570 -0.008 0.000 2.312 105 I HA 0.116 4.283 4.170 -0.005 0.000 0.291 105 I C 1.325 177.436 176.117 -0.010 0.000 1.031 105 I CA 0.231 61.525 61.300 -0.009 0.000 1.293 105 I CB 1.032 39.025 38.000 -0.012 0.000 1.403 105 I HN 0.040 nan 8.210 nan 0.000 0.484 106 K N 3.619 124.013 120.400 -0.009 0.000 2.593 106 K HA 0.319 4.636 4.320 -0.005 0.000 0.208 106 K C 0.217 176.811 176.600 -0.010 0.000 1.051 106 K CA 0.032 56.314 56.287 -0.009 0.000 1.111 106 K CB 0.240 32.736 32.500 -0.006 0.000 0.849 106 K HN 0.403 nan 8.250 nan 0.000 0.479 107 S N 0.537 116.229 115.700 -0.013 0.000 2.524 107 S HA 0.054 4.521 4.470 -0.005 0.000 0.215 107 S C -0.458 174.131 174.600 -0.018 0.000 0.986 107 S CA -0.153 58.038 58.200 -0.015 0.000 0.911 107 S CB 0.193 63.384 63.200 -0.016 0.000 0.805 107 S HN 0.491 nan 8.310 nan 0.000 0.501 108 T N 2.359 116.902 114.554 -0.019 0.000 0.618 108 T HA -0.111 4.236 4.350 -0.005 0.000 0.766 108 T C -0.582 174.099 174.700 -0.030 0.000 0.991 108 T CA 0.728 62.816 62.100 -0.021 0.000 4.037 108 T CB -1.203 67.654 68.868 -0.019 0.000 2.281 108 T HN 0.612 nan 8.240 nan 0.000 0.395 109 I N -0.507 120.042 120.570 -0.035 0.000 3.354 109 I HA 0.752 4.918 4.170 -0.005 0.000 0.316 109 I C 0.182 176.266 176.117 -0.056 0.000 1.182 109 I CA -1.130 60.135 61.300 -0.058 0.000 0.942 109 I CB 1.686 39.649 38.000 -0.062 0.000 1.299 109 I HN 0.278 nan 8.210 nan 0.000 0.473 110 D N -0.298 120.034 120.400 -0.113 0.000 2.290 110 D HA 0.156 4.793 4.640 -0.005 0.000 0.224 110 D C -0.642 175.684 176.300 0.044 0.000 0.967 110 D CA 2.109 56.066 54.000 -0.072 0.000 0.893 110 D CB 0.241 40.926 40.800 -0.191 0.000 1.037 110 D HN 0.642 nan 8.370 nan 0.000 0.477 111 Y N -2.173 118.112 120.300 -0.026 0.000 2.765 111 Y HA 0.503 5.045 4.550 -0.014 0.000 0.350 111 Y C -2.194 173.694 175.900 -0.019 0.000 1.196 111 Y CA -1.445 56.636 58.100 -0.031 0.000 1.119 111 Y CB 0.302 38.744 38.460 -0.031 0.000 1.368 111 Y HN -0.280 nan 8.280 nan 0.000 0.463 112 L N 1.812 123.175 121.223 0.233 0.000 2.362 112 L HA 1.025 5.362 4.340 -0.005 0.000 0.271 112 L C 0.312 177.322 176.870 0.233 0.000 1.002 112 L CA 0.244 55.178 54.840 0.157 0.000 0.818 112 L CB 1.872 43.971 42.059 0.066 0.000 1.298 112 L HN 1.216 nan 8.230 nan 0.000 0.420 113 G N 0.812 109.737 108.800 0.207 0.000 2.427 113 G HA2 0.585 4.542 3.960 -0.005 0.000 0.306 113 G HA3 0.585 4.542 3.960 -0.005 0.000 0.306 113 G C -1.609 173.366 174.900 0.126 0.000 1.280 113 G CA 0.125 45.322 45.100 0.161 0.000 0.837 113 G HN 0.727 nan 8.290 nan 0.000 0.482 114 V N -2.607 117.366 119.914 0.099 0.000 3.103 114 V HA 0.926 5.043 4.120 -0.005 0.000 0.318 114 V C -1.421 174.724 176.094 0.086 0.000 1.114 114 V CA -0.853 61.496 62.300 0.083 0.000 1.020 114 V CB 2.230 34.090 31.823 0.062 0.000 1.085 114 V HN 0.821 nan 8.190 nan 0.000 0.446 115 D N 1.376 121.828 120.400 0.087 0.000 2.365 115 D HA 0.465 5.102 4.640 -0.005 0.000 0.235 115 D C -0.848 175.519 176.300 0.110 0.000 1.368 115 D CA -0.227 53.833 54.000 0.101 0.000 1.001 115 D CB 1.299 42.163 40.800 0.107 0.000 1.364 115 D HN 0.987 nan 8.370 nan 0.000 0.577 116 I N -0.455 120.188 120.570 0.122 0.000 2.846 116 I HA 0.776 4.943 4.170 -0.005 0.000 0.307 116 I C -1.417 174.831 176.117 0.218 0.000 1.053 116 I CA -1.123 60.260 61.300 0.138 0.000 1.050 116 I CB 2.414 40.463 38.000 0.083 0.000 1.239 116 I HN 0.177 nan 8.210 nan 0.000 0.439 117 F N 4.323 124.297 119.950 0.040 0.000 2.507 117 F HA 0.636 5.159 4.527 -0.006 0.000 0.328 117 F C -1.007 174.792 175.800 -0.001 0.000 1.136 117 F CA -0.499 57.519 58.000 0.029 0.000 0.930 117 F CB 1.256 40.245 39.000 -0.019 0.000 1.166 117 F HN 0.423 nan 8.300 nan 0.000 0.436 118 R N 5.234 125.351 120.500 -0.637 0.000 2.476 118 R HA 0.300 4.637 4.340 -0.005 0.000 0.305 118 R C -1.045 174.843 176.300 -0.688 0.000 0.965 118 R CA -0.741 55.059 56.100 -0.500 0.000 0.867 118 R CB 1.879 32.053 30.300 -0.209 0.000 1.176 118 R HN 0.809 nan 8.270 nan 0.000 0.447 119 Q N 1.601 121.066 119.800 -0.557 0.000 2.226 119 Q HA 0.375 4.712 4.340 -0.005 0.000 0.256 119 Q C -0.048 175.846 176.000 -0.177 0.000 0.962 119 Q CA -0.772 54.797 55.803 -0.390 0.000 0.887 119 Q CB 1.740 30.323 28.738 -0.258 0.000 1.282 119 Q HN 0.316 nan 8.270 nan 0.000 0.449 120 R N 0.000 120.435 120.500 -0.108 0.000 2.786 120 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 120 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 120 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535