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 3lyp_1_B DATA FIRST_RESID 9 DATA SEQUENCE LACYSDPADH YSHRVRIVLA EKGVSAEIIS VEAGXXPPKL IEVNPYGSLP DATA SEQUENCE TLVDRDLALW ESTVVXEYLD ERYPHPPLLP VYPVARANSR LLIHRIQRDW DATA SEQUENCE CGQVDLILDP RTKEAARVQA RKELRESLTG VSPLFADKPF FLSEEQSLVD DATA SEQUENCE CCLLPILWRL PVLGIELPRQ AKPLLDYXER QFAREAFQAS LSGVERDXR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.884 176.870 0.023 0.000 1.165 9 L CA 0.000 54.881 54.840 0.068 0.000 0.813 9 L CB 0.000 42.114 42.059 0.092 0.000 0.961 10 A N 3.273 126.104 122.820 0.018 0.000 2.498 10 A HA 0.892 5.229 4.320 0.029 0.000 0.298 10 A C -1.360 176.197 177.584 -0.045 0.000 1.075 10 A CA -0.427 51.571 52.037 -0.065 0.000 0.714 10 A CB 1.963 20.876 19.000 -0.145 0.000 1.299 10 A HN 0.956 nan 8.150 nan 0.000 0.407 11 C N 1.803 121.040 119.300 -0.105 0.000 2.381 11 C HA 0.687 5.164 4.460 0.029 0.000 0.328 11 C C -1.292 173.638 174.990 -0.099 0.000 1.190 11 C CA -0.797 58.210 59.018 -0.018 0.000 1.369 11 C CB -0.930 26.823 27.740 0.022 0.000 2.029 11 C HN 0.689 nan 8.230 nan 0.000 0.448 12 Y N 3.854 124.183 120.300 0.048 0.000 2.402 12 Y HA 0.435 5.001 4.550 0.027 0.000 0.333 12 Y C 0.962 176.885 175.900 0.039 0.000 1.076 12 Y CA 0.769 58.889 58.100 0.034 0.000 1.299 12 Y CB 0.963 39.441 38.460 0.029 0.000 1.197 12 Y HN 0.691 nan 8.280 nan 0.000 0.517 13 S N 2.577 118.361 115.700 0.140 0.000 2.575 13 S HA 0.225 4.712 4.470 0.029 0.000 0.278 13 S C -1.611 173.034 174.600 0.075 0.000 1.139 13 S CA -1.014 57.241 58.200 0.092 0.000 0.954 13 S CB 1.009 64.233 63.200 0.041 0.000 1.054 13 S HN 0.645 nan 8.310 nan 0.000 0.483 14 D N 4.937 125.382 120.400 0.076 0.000 2.339 14 D HA 0.333 4.990 4.640 0.029 0.000 0.241 14 D C -1.254 175.066 176.300 0.034 0.000 1.183 14 D CA -2.142 51.893 54.000 0.059 0.000 0.859 14 D CB 1.661 42.505 40.800 0.073 0.000 1.067 14 D HN 0.326 nan 8.370 nan 0.000 0.484 15 P HA -0.061 nan 4.420 nan 0.000 0.226 15 P C 0.668 177.953 177.300 -0.025 0.000 1.153 15 P CA 0.508 63.591 63.100 -0.029 0.000 0.777 15 P CB 0.315 31.996 31.700 -0.032 0.000 0.794 16 A N -0.712 122.119 122.820 0.018 0.000 2.195 16 A HA 0.064 4.401 4.320 0.029 0.000 0.210 16 A C 0.730 178.365 177.584 0.086 0.000 1.165 16 A CA 0.249 52.313 52.037 0.045 0.000 0.806 16 A CB -0.679 18.352 19.000 0.053 0.000 0.847 16 A HN 0.143 nan 8.150 nan 0.000 0.482 17 D N -1.741 118.714 120.400 0.092 0.000 2.193 17 D HA 0.373 5.031 4.640 0.029 0.000 0.244 17 D C 1.094 177.477 176.300 0.137 0.000 1.064 17 D CA -0.405 53.674 54.000 0.132 0.000 0.845 17 D CB 0.829 41.707 40.800 0.131 0.000 1.148 17 D HN 0.472 nan 8.370 nan 0.000 0.464 18 H N 1.822 120.925 119.070 0.053 0.000 2.456 18 H HA -0.157 4.416 4.556 0.027 0.000 0.296 18 H C 0.724 176.034 175.328 -0.030 0.000 1.079 18 H CA 1.441 57.499 56.048 0.018 0.000 1.322 18 H CB -0.245 29.471 29.762 -0.076 0.000 1.388 18 H HN 0.468 nan 8.280 nan 0.000 0.538 19 Y N 0.970 121.091 120.300 -0.299 0.000 2.263 19 Y HA -0.059 4.507 4.550 0.027 0.000 0.292 19 Y C 2.802 178.712 175.900 0.016 0.000 1.130 19 Y CA 1.145 59.152 58.100 -0.154 0.000 1.179 19 Y CB -0.165 38.187 38.460 -0.180 0.000 0.998 19 Y HN 0.268 nan 8.280 nan 0.000 0.532 20 S N -1.398 114.408 115.700 0.177 0.000 2.383 20 S HA -0.209 4.278 4.470 0.029 0.000 0.227 20 S C 1.839 176.538 174.600 0.165 0.000 1.026 20 S CA 1.072 59.362 58.200 0.151 0.000 0.981 20 S CB -0.492 62.776 63.200 0.113 0.000 0.818 20 S HN 0.613 nan 8.310 nan 0.000 0.472 21 H N 1.277 120.373 119.070 0.042 0.000 2.352 21 H HA -0.065 4.509 4.556 0.030 0.000 0.299 21 H C 2.377 177.731 175.328 0.044 0.000 1.097 21 H CA 1.219 57.275 56.048 0.014 0.000 1.311 21 H CB 0.113 29.892 29.762 0.029 0.000 1.377 21 H HN 0.250 nan 8.280 nan 0.000 0.504 22 R N -0.226 120.366 120.500 0.155 0.000 2.096 22 R HA -0.139 4.219 4.340 0.029 0.000 0.240 22 R C 2.449 178.814 176.300 0.107 0.000 1.139 22 R CA 1.645 57.808 56.100 0.105 0.000 0.952 22 R CB -0.318 30.069 30.300 0.144 0.000 0.854 22 R HN 0.189 nan 8.270 nan 0.000 0.436 23 V N 0.850 120.839 119.914 0.125 0.000 2.453 23 V HA -0.184 3.953 4.120 0.029 0.000 0.247 23 V C 2.265 178.405 176.094 0.077 0.000 1.048 23 V CA 1.548 63.911 62.300 0.106 0.000 1.049 23 V CB -0.480 31.415 31.823 0.120 0.000 0.672 23 V HN 0.284 nan 8.190 nan 0.000 0.457 24 R N -0.244 120.304 120.500 0.080 0.000 2.105 24 R HA -0.112 4.245 4.340 0.029 0.000 0.239 24 R C 2.217 178.532 176.300 0.025 0.000 1.135 24 R CA 1.602 57.727 56.100 0.041 0.000 0.967 24 R CB -0.408 29.909 30.300 0.028 0.000 0.861 24 R HN 0.455 nan 8.270 nan 0.000 0.442 25 I N 0.037 120.638 120.570 0.051 0.000 2.179 25 I HA -0.261 3.926 4.170 0.029 0.000 0.242 25 I C 2.255 178.388 176.117 0.026 0.000 1.088 25 I CA 1.142 62.460 61.300 0.029 0.000 1.357 25 I CB -0.326 37.701 38.000 0.045 0.000 1.051 25 I HN -0.033 nan 8.210 nan 0.000 0.409 26 V N 1.212 121.147 119.914 0.036 0.000 2.287 26 V HA -0.296 3.842 4.120 0.029 0.000 0.248 26 V C 2.445 178.531 176.094 -0.013 0.000 1.053 26 V CA 1.826 64.140 62.300 0.022 0.000 1.027 26 V CB -0.589 31.261 31.823 0.046 0.000 0.646 26 V HN 0.363 nan 8.190 nan 0.000 0.447 27 L N 0.036 121.248 121.223 -0.018 0.000 2.012 27 L HA -0.207 4.150 4.340 0.029 0.000 0.210 27 L C 2.722 179.542 176.870 -0.083 0.000 1.073 27 L CA 1.762 56.560 54.840 -0.069 0.000 0.748 27 L CB -0.798 41.229 42.059 -0.054 0.000 0.891 27 L HN 0.374 nan 8.230 nan 0.000 0.431 28 A N -0.626 122.161 122.820 -0.055 0.000 1.933 28 A HA -0.178 4.159 4.320 0.029 0.000 0.218 28 A C 2.200 179.758 177.584 -0.043 0.000 1.175 28 A CA 1.365 53.370 52.037 -0.053 0.000 0.628 28 A CB -0.332 18.639 19.000 -0.049 0.000 0.814 28 A HN 0.365 nan 8.150 nan 0.000 0.444 29 E N 0.179 120.360 120.200 -0.032 0.000 2.110 29 E HA -0.143 4.225 4.350 0.029 0.000 0.193 29 E C 1.476 178.038 176.600 -0.064 0.000 0.988 29 E CA 0.908 57.286 56.400 -0.038 0.000 0.804 29 E CB -0.181 29.499 29.700 -0.034 0.000 0.745 29 E HN 0.417 nan 8.360 nan 0.000 0.458 30 K N -0.430 119.921 120.400 -0.081 0.000 2.418 30 K HA 0.037 4.374 4.320 0.029 0.000 0.195 30 K C 1.107 177.638 176.600 -0.115 0.000 1.035 30 K CA 0.689 56.915 56.287 -0.102 0.000 1.003 30 K CB 0.155 32.560 32.500 -0.159 0.000 0.793 30 K HN 0.254 nan 8.250 nan 0.000 0.494 31 G N 1.465 110.203 108.800 -0.102 0.000 2.198 31 G HA2 -0.225 3.753 3.960 0.029 0.000 0.257 31 G HA3 -0.225 3.753 3.960 0.029 0.000 0.257 31 G C -0.084 174.734 174.900 -0.136 0.000 1.042 31 G CA 0.230 45.278 45.100 -0.087 0.000 0.791 31 G HN 0.114 nan 8.290 nan 0.000 0.502 32 V N 1.315 121.105 119.914 -0.207 0.000 2.370 32 V HA 0.579 4.717 4.120 0.029 0.000 0.279 32 V C 0.943 176.943 176.094 -0.157 0.000 1.029 32 V CA 0.153 62.293 62.300 -0.267 0.000 0.870 32 V CB 1.751 33.262 31.823 -0.521 0.000 0.984 32 V HN 0.927 nan 8.190 nan 0.000 0.451 33 S N 4.289 119.923 115.700 -0.110 0.000 3.681 33 S HA 0.613 5.101 4.470 0.029 0.000 0.203 33 S C 0.297 174.861 174.600 -0.061 0.000 1.408 33 S CA -0.250 57.905 58.200 -0.074 0.000 0.942 33 S CB 0.483 63.650 63.200 -0.055 0.000 1.437 33 S HN 0.974 nan 8.310 nan 0.000 0.482 34 A N 1.755 124.537 122.820 -0.062 0.000 2.425 34 A HA 0.329 4.667 4.320 0.029 0.000 0.242 34 A C 0.508 178.061 177.584 -0.053 0.000 1.077 34 A CA -0.561 51.450 52.037 -0.043 0.000 0.781 34 A CB 0.088 19.069 19.000 -0.031 0.000 1.020 34 A HN 0.818 nan 8.150 nan 0.000 0.494 35 E N 1.742 121.908 120.200 -0.057 0.000 2.104 35 E HA 0.196 4.563 4.350 0.029 0.000 0.278 35 E C -0.671 175.862 176.600 -0.112 0.000 1.127 35 E CA -0.468 55.885 56.400 -0.079 0.000 0.897 35 E CB 0.104 29.754 29.700 -0.082 0.000 1.043 35 E HN 0.413 nan 8.360 nan 0.000 0.410 36 I N 6.750 127.263 120.570 -0.096 0.000 2.396 36 I HA 0.146 4.334 4.170 0.029 0.000 0.289 36 I C 0.333 176.376 176.117 -0.123 0.000 1.056 36 I CA -0.271 60.968 61.300 -0.101 0.000 1.365 36 I CB 0.296 38.252 38.000 -0.074 0.000 1.407 36 I HN 0.540 nan 8.210 nan 0.000 0.509 37 I N 5.403 125.866 120.570 -0.179 0.000 2.330 37 I HA 0.174 4.361 4.170 0.029 0.000 0.286 37 I C 0.476 176.562 176.117 -0.052 0.000 1.025 37 I CA -0.228 60.970 61.300 -0.170 0.000 1.197 37 I CB 1.085 38.842 38.000 -0.405 0.000 1.358 37 I HN 0.454 nan 8.210 nan 0.000 0.467 38 S N 5.146 120.835 115.700 -0.017 0.000 2.505 38 S HA 0.387 4.874 4.470 0.029 0.000 0.276 38 S C -0.091 174.538 174.600 0.050 0.000 1.274 38 S CA -0.444 57.764 58.200 0.013 0.000 1.053 38 S CB 1.032 64.229 63.200 -0.005 0.000 0.919 38 S HN 0.323 nan 8.310 nan 0.000 0.490 39 V N 4.740 124.696 119.914 0.070 0.000 2.407 39 V HA 0.306 4.444 4.120 0.029 0.000 0.291 39 V C 0.051 176.175 176.094 0.051 0.000 1.018 39 V CA -0.924 61.422 62.300 0.077 0.000 0.842 39 V CB 1.655 33.545 31.823 0.111 0.000 0.996 39 V HN 0.720 nan 8.190 nan 0.000 0.426 40 E N 2.638 122.860 120.200 0.037 0.000 2.404 40 E HA 0.360 4.728 4.350 0.029 0.000 0.261 40 E C 0.545 177.165 176.600 0.032 0.000 1.074 40 E CA -0.057 56.362 56.400 0.031 0.000 0.917 40 E CB 1.173 30.887 29.700 0.023 0.000 0.965 40 E HN 0.828 nan 8.360 nan 0.000 0.433 41 A N 1.622 124.464 122.820 0.036 0.000 2.565 41 A HA 0.386 4.723 4.320 0.029 0.000 0.237 41 A C 0.917 178.516 177.584 0.026 0.000 1.053 41 A CA 0.974 53.034 52.037 0.038 0.000 0.755 41 A CB -0.526 18.502 19.000 0.047 0.000 0.980 41 A HN 0.767 nan 8.150 nan 0.000 0.506 46 P HA -0.197 nan 4.420 nan 0.000 0.216 46 P C 0.943 178.202 177.300 -0.068 0.000 1.153 46 P CA 1.807 64.877 63.100 -0.049 0.000 0.858 46 P CB 0.116 31.801 31.700 -0.024 0.000 0.789 47 K N -1.041 119.335 120.400 -0.040 0.000 2.288 47 K HA -0.046 4.292 4.320 0.029 0.000 0.201 47 K C 1.829 178.315 176.600 -0.191 0.000 1.048 47 K CA 0.766 57.031 56.287 -0.038 0.000 0.956 47 K CB -1.118 31.428 32.500 0.078 0.000 0.746 47 K HN 0.074 nan 8.250 nan 0.000 0.461 48 L N 0.979 121.977 121.223 -0.375 0.000 2.072 48 L HA 0.079 4.436 4.340 0.029 0.000 0.205 48 L C 1.840 178.485 176.870 -0.375 0.000 1.079 48 L CA 1.416 55.855 54.840 -0.670 0.000 0.752 48 L CB -0.222 41.397 42.059 -0.734 0.000 0.906 48 L HN 0.077 nan 8.230 nan 0.000 0.436 49 I N -0.002 120.415 120.570 -0.255 0.000 2.394 49 I HA -0.235 3.953 4.170 0.029 0.000 0.251 49 I C 2.521 178.532 176.117 -0.177 0.000 1.136 49 I CA 1.321 62.495 61.300 -0.211 0.000 1.425 49 I CB -0.461 37.444 38.000 -0.158 0.000 1.079 49 I HN 0.434 nan 8.210 nan 0.000 0.425 50 E N 0.596 120.713 120.200 -0.137 0.000 2.077 50 E HA -0.214 4.153 4.350 0.029 0.000 0.193 50 E C 2.147 178.701 176.600 -0.076 0.000 0.989 50 E CA 2.011 58.358 56.400 -0.088 0.000 0.800 50 E CB 0.121 29.790 29.700 -0.053 0.000 0.746 50 E HN 0.441 nan 8.360 nan 0.000 0.452 51 V N -1.488 118.370 119.914 -0.093 0.000 3.354 51 V HA 0.153 4.290 4.120 0.029 0.000 0.258 51 V C 0.448 176.516 176.094 -0.043 0.000 1.159 51 V CA 0.528 62.814 62.300 -0.023 0.000 1.125 51 V CB 0.106 31.949 31.823 0.032 0.000 0.774 51 V HN 0.138 nan 8.190 nan 0.000 0.464 52 N N 1.430 119.986 118.700 -0.241 0.000 2.640 52 N HA 0.392 5.150 4.740 0.029 0.000 0.262 52 N C -2.031 173.179 175.510 -0.501 0.000 1.174 52 N CA -1.879 50.824 53.050 -0.579 0.000 0.791 52 N CB 1.833 39.859 38.487 -0.768 0.000 1.279 52 N HN 0.059 nan 8.380 nan 0.000 0.535 53 P HA -0.097 nan 4.420 nan 0.000 0.228 53 P C 0.491 177.499 177.300 -0.487 0.000 1.151 53 P CA 0.986 63.845 63.100 -0.401 0.000 0.770 53 P CB 0.072 31.542 31.700 -0.383 0.000 0.786 54 Y N -0.014 120.011 120.300 -0.457 0.000 2.519 54 Y HA 0.252 4.831 4.550 0.048 0.000 0.287 54 Y C 2.112 177.814 175.900 -0.330 0.000 1.128 54 Y CA 0.804 58.685 58.100 -0.364 0.000 1.282 54 Y CB -0.921 37.284 38.460 -0.424 0.000 1.027 54 Y HN 0.032 nan 8.280 nan 0.000 0.551 55 G N 1.085 109.726 108.800 -0.264 0.000 2.225 55 G HA2 -0.315 3.663 3.960 0.029 0.000 0.267 55 G HA3 -0.315 3.663 3.960 0.029 0.000 0.267 55 G C 0.144 174.942 174.900 -0.170 0.000 1.024 55 G CA 0.404 45.373 45.100 -0.219 0.000 0.784 55 G HN 0.446 nan 8.290 nan 0.000 0.507 56 S N -1.123 114.449 115.700 -0.213 0.000 2.646 56 S HA 0.838 5.326 4.470 0.029 0.000 0.276 56 S C -0.050 174.518 174.600 -0.052 0.000 1.222 56 S CA -0.878 57.252 58.200 -0.117 0.000 1.014 56 S CB 2.425 65.553 63.200 -0.120 0.000 0.991 56 S HN 0.636 nan 8.310 nan 0.000 0.533 57 L N 1.760 122.991 121.223 0.013 0.000 2.386 57 L HA 0.580 4.938 4.340 0.029 0.000 0.271 57 L C -2.428 174.502 176.870 0.100 0.000 0.993 57 L CA -2.287 52.597 54.840 0.074 0.000 0.819 57 L CB 2.464 44.569 42.059 0.078 0.000 1.294 57 L HN 0.524 nan 8.230 nan 0.000 0.414 58 P HA 0.273 nan 4.420 nan 0.000 0.281 58 P C -0.955 176.467 177.300 0.204 0.000 1.249 58 P CA -0.354 62.844 63.100 0.164 0.000 0.810 58 P CB 1.504 33.299 31.700 0.159 0.000 1.008 59 T N 2.113 116.812 114.554 0.242 0.000 2.841 59 T HA 0.396 4.763 4.350 0.029 0.000 0.285 59 T C -0.411 174.476 174.700 0.312 0.000 0.991 59 T CA -0.348 61.929 62.100 0.295 0.000 0.966 59 T CB 0.759 69.759 68.868 0.221 0.000 0.962 59 T HN 0.230 nan 8.240 nan 0.000 0.438 60 L N 4.837 126.212 121.223 0.255 0.000 2.307 60 L HA 0.746 5.103 4.340 0.029 0.000 0.282 60 L C -0.994 175.994 176.870 0.197 0.000 1.051 60 L CA -0.306 54.657 54.840 0.203 0.000 0.804 60 L CB 1.070 43.234 42.059 0.174 0.000 1.197 60 L HN 0.424 nan 8.230 nan 0.000 0.431 61 V N 4.056 124.080 119.914 0.183 0.000 2.444 61 V HA 0.412 4.549 4.120 0.029 0.000 0.294 61 V C -1.065 175.102 176.094 0.121 0.000 1.022 61 V CA -0.587 61.808 62.300 0.159 0.000 0.850 61 V CB 1.564 33.513 31.823 0.210 0.000 0.992 61 V HN 0.717 nan 8.190 nan 0.000 0.426 62 D N 4.571 125.030 120.400 0.098 0.000 2.454 62 D HA 0.358 5.016 4.640 0.029 0.000 0.247 62 D C 0.686 177.037 176.300 0.085 0.000 1.129 62 D CA -0.634 53.437 54.000 0.119 0.000 0.877 62 D CB 0.529 41.433 40.800 0.174 0.000 1.082 62 D HN 0.504 nan 8.370 nan 0.000 0.537 63 R N 3.170 123.718 120.500 0.080 0.000 3.484 63 R HA -0.238 4.119 4.340 0.029 0.000 0.260 63 R C -0.397 175.934 176.300 0.053 0.000 1.053 63 R CA 0.995 57.133 56.100 0.062 0.000 0.703 63 R CB -0.849 29.485 30.300 0.057 0.000 1.089 63 R HN 0.606 nan 8.270 nan 0.000 0.459 64 D N -2.966 117.470 120.400 0.061 0.000 2.458 64 D HA -0.174 4.483 4.640 0.029 0.000 0.173 64 D C 0.001 176.329 176.300 0.048 0.000 0.913 64 D CA 1.311 55.344 54.000 0.056 0.000 0.996 64 D CB -0.920 39.906 40.800 0.044 0.000 1.052 64 D HN 0.281 nan 8.370 nan 0.000 0.478 65 L N 1.433 122.673 121.223 0.029 0.000 2.361 65 L HA 0.518 4.876 4.340 0.029 0.000 0.278 65 L C 0.004 176.885 176.870 0.019 0.000 1.113 65 L CA 0.106 54.940 54.840 -0.009 0.000 0.849 65 L CB 0.786 42.796 42.059 -0.081 0.000 1.155 65 L HN 0.128 nan 8.230 nan 0.000 0.452 66 A N 6.956 129.813 122.820 0.061 0.000 2.318 66 A HA 0.772 5.109 4.320 0.029 0.000 0.324 66 A C -1.025 176.620 177.584 0.102 0.000 1.170 66 A CA -0.595 51.541 52.037 0.164 0.000 0.810 66 A CB 0.615 19.801 19.000 0.310 0.000 1.198 66 A HN 0.744 nan 8.150 nan 0.000 0.484 67 L N 1.638 122.920 121.223 0.098 0.000 2.370 67 L HA 0.800 5.158 4.340 0.029 0.000 0.266 67 L C -0.567 176.415 176.870 0.188 0.000 1.002 67 L CA -0.602 54.186 54.840 -0.087 0.000 0.818 67 L CB 1.957 43.904 42.059 -0.187 0.000 1.325 67 L HN 1.038 nan 8.230 nan 0.000 0.418 68 W N 0.621 121.912 121.300 -0.016 0.000 3.098 68 W HA 0.724 5.405 4.660 0.036 0.000 0.367 68 W C -0.958 175.536 176.519 -0.041 0.000 1.163 68 W CA -0.791 56.545 57.345 -0.015 0.000 1.113 68 W CB 0.685 30.134 29.460 -0.019 0.000 1.501 68 W HN 0.501 nan 8.180 nan 0.000 0.598 69 E N 0.615 120.933 120.200 0.197 0.000 7.494 69 E HA -0.217 4.151 4.350 0.029 0.000 0.356 69 E C 1.156 177.784 176.600 0.047 0.000 0.670 69 E CA 0.954 57.383 56.400 0.050 0.000 1.219 69 E CB -0.364 29.309 29.700 -0.045 0.000 0.933 69 E HN 0.928 nan 8.360 nan 0.000 0.264 70 S N 2.029 117.769 115.700 0.067 0.000 2.387 70 S HA -0.275 4.212 4.470 0.029 0.000 0.230 70 S C 1.857 176.519 174.600 0.104 0.000 1.035 70 S CA 2.416 60.688 58.200 0.119 0.000 1.014 70 S CB -0.720 62.598 63.200 0.196 0.000 0.836 70 S HN 0.793 nan 8.310 nan 0.000 0.466 71 T N 0.366 114.969 114.554 0.081 0.000 2.746 71 T HA -0.040 4.327 4.350 0.029 0.000 0.267 71 T C 1.794 176.522 174.700 0.047 0.000 1.039 71 T CA 1.301 63.442 62.100 0.069 0.000 1.142 71 T CB -1.132 67.772 68.868 0.060 0.000 0.866 71 T HN 0.259 nan 8.240 nan 0.000 0.444 72 V N 1.490 121.410 119.914 0.011 0.000 2.295 72 V HA -0.036 4.102 4.120 0.029 0.000 0.246 72 V C 2.076 178.199 176.094 0.049 0.000 1.049 72 V CA 0.883 63.174 62.300 -0.014 0.000 1.024 72 V CB -0.695 31.060 31.823 -0.114 0.000 0.648 72 V HN 0.416 nan 8.190 nan 0.000 0.447 76 Y N 2.954 123.263 120.300 0.015 0.000 2.145 76 Y HA -0.059 4.504 4.550 0.022 0.000 0.286 76 Y C 2.169 178.098 175.900 0.049 0.000 1.145 76 Y CA 1.854 59.962 58.100 0.014 0.000 1.148 76 Y CB -0.328 38.139 38.460 0.012 0.000 0.981 76 Y HN -0.032 nan 8.280 nan 0.000 0.507 77 L N -0.140 121.093 121.223 0.016 0.000 2.046 77 L HA -0.197 4.160 4.340 0.029 0.000 0.208 77 L C 2.186 179.064 176.870 0.013 0.000 1.077 77 L CA 1.798 56.653 54.840 0.025 0.000 0.747 77 L CB -0.637 41.508 42.059 0.143 0.000 0.896 77 L HN 0.188 nan 8.230 nan 0.000 0.432 78 D N -0.005 120.395 120.400 0.001 0.000 2.178 78 D HA -0.182 4.475 4.640 0.029 0.000 0.201 78 D C 2.052 178.319 176.300 -0.056 0.000 0.980 78 D CA 1.147 55.141 54.000 -0.011 0.000 0.842 78 D CB 0.216 41.014 40.800 -0.004 0.000 0.948 78 D HN 0.321 nan 8.370 nan 0.000 0.472 79 E N -0.822 119.314 120.200 -0.107 0.000 2.170 79 E HA -0.075 4.293 4.350 0.029 0.000 0.191 79 E C 2.013 178.470 176.600 -0.238 0.000 0.981 79 E CA 0.335 56.655 56.400 -0.133 0.000 0.830 79 E CB 0.155 29.801 29.700 -0.090 0.000 0.775 79 E HN 0.030 nan 8.360 nan 0.000 0.470 80 R N 0.181 120.415 120.500 -0.443 0.000 2.119 80 R HA -0.039 4.319 4.340 0.029 0.000 0.222 80 R C -0.089 175.786 176.300 -0.708 0.000 1.088 80 R CA 1.017 56.705 56.100 -0.687 0.000 0.984 80 R CB 0.150 29.736 30.300 -1.189 0.000 0.884 80 R HN 0.046 nan 8.270 nan 0.000 0.447 81 Y N -0.297 119.899 120.300 -0.174 0.000 2.805 81 Y HA 0.374 4.940 4.550 0.026 0.000 0.339 81 Y C -1.957 173.905 175.900 -0.064 0.000 1.012 81 Y CA -2.929 55.115 58.100 -0.093 0.000 1.262 81 Y CB 1.820 40.231 38.460 -0.081 0.000 1.100 81 Y HN 0.082 nan 8.280 nan 0.000 0.559 82 P HA -0.139 nan 4.420 nan 0.000 0.219 82 P C 0.035 177.375 177.300 0.067 0.000 1.150 82 P CA 1.429 64.548 63.100 0.032 0.000 0.814 82 P CB 0.278 31.988 31.700 0.016 0.000 0.787 83 H N 0.439 119.520 119.070 0.017 0.000 2.458 83 H HA 0.338 4.912 4.556 0.031 0.000 0.330 83 H C -2.319 173.013 175.328 0.007 0.000 1.111 83 H CA -2.479 53.571 56.048 0.004 0.000 1.245 83 H CB 0.827 30.590 29.762 0.001 0.000 1.456 83 H HN -0.110 nan 8.280 nan 0.000 0.488 84 P HA 0.183 nan 4.420 nan 0.000 0.279 84 P C -2.860 174.258 177.300 -0.302 0.000 1.239 84 P CA -1.840 60.763 63.100 -0.828 0.000 0.789 84 P CB 0.776 32.083 31.700 -0.654 0.000 0.933 85 P HA 0.126 nan 4.420 nan 0.000 0.271 85 P C 0.255 177.484 177.300 -0.119 0.000 1.220 85 P CA 0.225 63.260 63.100 -0.109 0.000 0.768 85 P CB 0.614 32.267 31.700 -0.078 0.000 0.848 86 L N 2.593 123.765 121.223 -0.085 0.000 2.769 86 L HA 0.309 4.666 4.340 0.029 0.000 0.240 86 L C 0.624 177.463 176.870 -0.052 0.000 1.163 86 L CA 0.182 54.978 54.840 -0.074 0.000 0.962 86 L CB -0.178 41.853 42.059 -0.046 0.000 1.258 86 L HN 0.286 nan 8.230 nan 0.000 0.513 87 L N -0.973 120.217 121.223 -0.055 0.000 2.359 87 L HA 0.563 4.920 4.340 0.029 0.000 0.256 87 L C -2.228 174.604 176.870 -0.063 0.000 1.026 87 L CA -1.878 52.934 54.840 -0.047 0.000 0.828 87 L CB 2.282 44.323 42.059 -0.032 0.000 1.406 87 L HN -0.192 nan 8.230 nan 0.000 0.413 88 P HA 0.097 nan 4.420 nan 0.000 0.274 88 P C 0.419 177.654 177.300 -0.109 0.000 1.264 88 P CA -0.437 62.616 63.100 -0.078 0.000 0.795 88 P CB 0.798 32.470 31.700 -0.047 0.000 1.064 89 V N -2.062 117.733 119.914 -0.199 0.000 2.672 89 V HA -0.000 4.137 4.120 0.029 0.000 0.242 89 V C 0.397 176.356 176.094 -0.224 0.000 1.059 89 V CA 1.154 63.281 62.300 -0.289 0.000 1.081 89 V CB -0.807 30.721 31.823 -0.492 0.000 0.752 89 V HN 0.354 nan 8.190 nan 0.000 0.472 90 Y N 0.403 120.695 120.300 -0.014 0.000 2.307 90 Y HA 0.333 4.899 4.550 0.027 0.000 0.324 90 Y C -1.230 174.659 175.900 -0.017 0.000 1.238 90 Y CA -2.926 55.165 58.100 -0.014 0.000 1.280 90 Y CB -0.229 38.223 38.460 -0.014 0.000 1.248 90 Y HN -0.013 nan 8.280 nan 0.000 0.508 91 P HA -0.173 nan 4.420 nan 0.000 0.215 91 P C 1.557 178.886 177.300 0.048 0.000 1.153 91 P CA 1.372 64.516 63.100 0.074 0.000 0.853 91 P CB 0.274 32.005 31.700 0.051 0.000 0.788 92 V N 0.173 120.117 119.914 0.050 0.000 2.307 92 V HA -0.222 3.916 4.120 0.029 0.000 0.245 92 V C 2.489 178.595 176.094 0.021 0.000 1.045 92 V CA 2.226 64.539 62.300 0.022 0.000 1.024 92 V CB -1.722 30.106 31.823 0.009 0.000 0.651 92 V HN 0.090 nan 8.190 nan 0.000 0.449 93 A N -0.098 122.750 122.820 0.046 0.000 1.933 93 A HA -0.213 4.125 4.320 0.029 0.000 0.218 93 A C 2.357 179.942 177.584 0.001 0.000 1.175 93 A CA 1.727 53.778 52.037 0.022 0.000 0.628 93 A CB -0.470 18.555 19.000 0.043 0.000 0.814 93 A HN 0.509 nan 8.150 nan 0.000 0.444 94 R N -0.497 120.010 120.500 0.011 0.000 2.081 94 R HA -0.074 4.283 4.340 0.029 0.000 0.235 94 R C 2.458 178.752 176.300 -0.009 0.000 1.131 94 R CA 1.241 57.339 56.100 -0.004 0.000 0.960 94 R CB -0.444 29.856 30.300 0.001 0.000 0.856 94 R HN 0.509 nan 8.270 nan 0.000 0.436 95 A N 1.424 124.241 122.820 -0.006 0.000 1.930 95 A HA -0.164 4.174 4.320 0.029 0.000 0.217 95 A C 1.698 179.268 177.584 -0.024 0.000 1.175 95 A CA 1.409 53.437 52.037 -0.014 0.000 0.627 95 A CB -0.403 18.589 19.000 -0.014 0.000 0.815 95 A HN 0.239 nan 8.150 nan 0.000 0.443 96 N N 0.412 119.094 118.700 -0.029 0.000 2.166 96 N HA -0.094 4.663 4.740 0.029 0.000 0.186 96 N C 1.930 177.401 175.510 -0.065 0.000 1.019 96 N CA 1.588 54.608 53.050 -0.049 0.000 0.856 96 N CB -0.446 38.008 38.487 -0.055 0.000 0.993 96 N HN 0.438 nan 8.380 nan 0.000 0.426 97 S N 0.767 116.435 115.700 -0.053 0.000 2.368 97 S HA -0.007 4.481 4.470 0.029 0.000 0.224 97 S C 1.904 176.488 174.600 -0.028 0.000 1.029 97 S CA 0.795 58.962 58.200 -0.054 0.000 0.988 97 S CB 0.022 63.200 63.200 -0.036 0.000 0.838 97 S HN 0.348 nan 8.310 nan 0.000 0.462 98 R N 0.365 120.858 120.500 -0.012 0.000 2.115 98 R HA 0.035 4.393 4.340 0.029 0.000 0.230 98 R C 2.239 178.553 176.300 0.023 0.000 1.111 98 R CA 0.790 56.896 56.100 0.009 0.000 0.976 98 R CB -0.412 29.890 30.300 0.004 0.000 0.870 98 R HN 0.256 nan 8.270 nan 0.000 0.445 99 L N 1.042 122.266 121.223 0.002 0.000 2.056 99 L HA -0.108 4.250 4.340 0.029 0.000 0.207 99 L C 1.851 178.733 176.870 0.019 0.000 1.078 99 L CA 1.564 56.419 54.840 0.024 0.000 0.749 99 L CB -0.323 41.731 42.059 -0.008 0.000 0.901 99 L HN 0.133 nan 8.230 nan 0.000 0.433 100 L N -0.965 120.228 121.223 -0.051 0.000 2.012 100 L HA -0.274 4.084 4.340 0.029 0.000 0.210 100 L C 2.529 179.371 176.870 -0.046 0.000 1.073 100 L CA 1.677 56.451 54.840 -0.109 0.000 0.748 100 L CB -0.508 41.427 42.059 -0.207 0.000 0.891 100 L HN 0.275 nan 8.230 nan 0.000 0.431 101 I N -0.835 119.745 120.570 0.017 0.000 2.208 101 I HA -0.366 3.821 4.170 0.029 0.000 0.245 101 I C 2.618 178.777 176.117 0.071 0.000 1.097 101 I CA 1.560 62.901 61.300 0.069 0.000 1.363 101 I CB -0.424 37.629 38.000 0.089 0.000 1.051 101 I HN 0.348 nan 8.210 nan 0.000 0.413 102 H N 1.255 120.321 119.070 -0.007 0.000 2.387 102 H HA -0.104 4.449 4.556 -0.004 0.000 0.299 102 H C 2.348 177.653 175.328 -0.038 0.000 1.090 102 H CA 1.725 57.768 56.048 -0.008 0.000 1.332 102 H CB 0.039 29.790 29.762 -0.018 0.000 1.386 102 H HN 0.131 nan 8.280 nan 0.000 0.516 103 R N -0.304 120.056 120.500 -0.235 0.000 2.090 103 R HA -0.003 4.355 4.340 0.029 0.000 0.228 103 R C 2.507 178.560 176.300 -0.411 0.000 1.110 103 R CA 1.415 57.307 56.100 -0.348 0.000 0.973 103 R CB -0.130 30.026 30.300 -0.241 0.000 0.869 103 R HN 0.368 nan 8.270 nan 0.000 0.440 104 I N 0.731 121.113 120.570 -0.312 0.000 2.163 104 I HA -0.316 3.872 4.170 0.029 0.000 0.243 104 I C 2.647 178.731 176.117 -0.055 0.000 1.085 104 I CA 1.271 62.426 61.300 -0.241 0.000 1.347 104 I CB -0.219 37.816 38.000 0.059 0.000 1.044 104 I HN 0.139 nan 8.210 nan 0.000 0.408 105 Q N 1.234 121.023 119.800 -0.018 0.000 2.061 105 Q HA -0.251 4.107 4.340 0.029 0.000 0.204 105 Q C 2.293 178.289 176.000 -0.006 0.000 0.984 105 Q CA 1.864 57.706 55.803 0.063 0.000 0.846 105 Q CB -0.297 28.490 28.738 0.081 0.000 0.902 105 Q HN 0.288 nan 8.270 nan 0.000 0.421 106 R N -0.596 119.790 120.500 -0.189 0.000 2.066 106 R HA -0.123 4.235 4.340 0.029 0.000 0.232 106 R C 0.854 177.106 176.300 -0.081 0.000 1.131 106 R CA 1.846 57.843 56.100 -0.172 0.000 0.955 106 R CB -0.057 30.029 30.300 -0.356 0.000 0.851 106 R HN 0.322 nan 8.270 nan 0.000 0.432 107 D N -1.614 118.698 120.400 -0.147 0.000 2.338 107 D HA -0.044 4.614 4.640 0.029 0.000 0.208 107 D C 1.371 177.769 176.300 0.162 0.000 0.997 107 D CA 0.628 54.580 54.000 -0.080 0.000 0.880 107 D CB 0.096 40.734 40.800 -0.270 0.000 0.980 107 D HN 0.302 nan 8.370 nan 0.000 0.509 108 W N 0.064 121.379 121.300 0.026 0.000 3.127 108 W HA 0.134 4.817 4.660 0.039 0.000 0.248 108 W C 2.103 178.631 176.519 0.014 0.000 1.058 108 W CA -0.587 56.769 57.345 0.019 0.000 1.783 108 W CB -1.247 28.227 29.460 0.022 0.000 1.030 108 W HN -0.036 nan 8.180 nan 0.000 0.653 109 C N 0.927 120.392 119.300 0.275 0.000 2.422 109 C HA -0.010 4.468 4.460 0.029 0.000 0.279 109 C C 2.870 177.992 174.990 0.221 0.000 1.305 109 C CA 1.521 60.671 59.018 0.220 0.000 1.757 109 C CB -1.711 26.239 27.740 0.350 0.000 1.962 109 C HN 0.485 nan 8.230 nan 0.000 0.499 110 G N 0.055 108.970 108.800 0.191 0.000 2.418 110 G HA2 -0.206 3.771 3.960 0.029 0.000 0.217 110 G HA3 -0.206 3.771 3.960 0.029 0.000 0.217 110 G C 1.632 176.611 174.900 0.132 0.000 1.158 110 G CA 0.671 45.866 45.100 0.158 0.000 0.771 110 G HN 0.564 nan 8.290 nan 0.000 0.545 111 Q N 0.268 120.143 119.800 0.125 0.000 2.050 111 Q HA -0.058 4.299 4.340 0.029 0.000 0.202 111 Q C 2.977 179.014 176.000 0.063 0.000 0.980 111 Q CA 1.160 57.017 55.803 0.091 0.000 0.840 111 Q CB -0.963 27.831 28.738 0.094 0.000 0.898 111 Q HN 0.396 nan 8.270 nan 0.000 0.424 112 V N 2.291 122.229 119.914 0.042 0.000 2.282 112 V HA -0.264 3.873 4.120 0.029 0.000 0.249 112 V C 1.796 177.920 176.094 0.051 0.000 1.057 112 V CA 2.213 64.499 62.300 -0.023 0.000 1.032 112 V CB -0.628 31.067 31.823 -0.213 0.000 0.645 112 V HN 0.254 nan 8.190 nan 0.000 0.447 113 D N -0.216 120.265 120.400 0.136 0.000 2.144 113 D HA -0.097 4.560 4.640 0.029 0.000 0.200 113 D C 2.146 178.522 176.300 0.128 0.000 0.978 113 D CA 1.060 55.176 54.000 0.194 0.000 0.833 113 D CB -0.220 40.742 40.800 0.270 0.000 0.961 113 D HN 0.345 nan 8.370 nan 0.000 0.470 114 L N 0.320 121.603 121.223 0.100 0.000 2.027 114 L HA -0.115 4.242 4.340 0.029 0.000 0.206 114 L C 2.484 179.389 176.870 0.057 0.000 1.074 114 L CA 0.720 55.605 54.840 0.074 0.000 0.745 114 L CB -0.299 41.799 42.059 0.064 0.000 0.898 114 L HN 0.006 nan 8.230 nan 0.000 0.433 115 I N -0.288 120.310 120.570 0.047 0.000 2.208 115 I HA -0.326 3.861 4.170 0.029 0.000 0.245 115 I C 2.250 178.389 176.117 0.036 0.000 1.097 115 I CA 1.482 62.800 61.300 0.030 0.000 1.363 115 I CB -0.208 37.799 38.000 0.012 0.000 1.051 115 I HN 0.226 nan 8.210 nan 0.000 0.413 116 L N -0.358 120.897 121.223 0.053 0.000 2.418 116 L HA -0.010 4.347 4.340 0.029 0.000 0.218 116 L C 0.724 177.633 176.870 0.065 0.000 1.125 116 L CA 0.076 54.952 54.840 0.060 0.000 0.835 116 L CB -0.346 41.763 42.059 0.083 0.000 0.953 116 L HN 0.177 nan 8.230 nan 0.000 0.454 117 D N 1.714 122.156 120.400 0.069 0.000 2.346 117 D HA 0.027 4.684 4.640 0.029 0.000 0.260 117 D C -1.355 174.973 176.300 0.046 0.000 1.252 117 D CA -1.863 52.175 54.000 0.064 0.000 0.895 117 D CB 1.346 42.186 40.800 0.067 0.000 1.097 117 D HN -0.010 nan 8.370 nan 0.000 0.489 118 P HA -0.128 nan 4.420 nan 0.000 0.226 118 P C 0.716 178.032 177.300 0.028 0.000 1.146 118 P CA 0.774 63.892 63.100 0.031 0.000 0.773 118 P CB 0.315 32.033 31.700 0.029 0.000 0.772 119 R N -1.031 119.488 120.500 0.031 0.000 2.280 119 R HA 0.130 4.488 4.340 0.029 0.000 0.195 119 R C 0.639 176.956 176.300 0.028 0.000 0.935 119 R CA 0.182 56.299 56.100 0.028 0.000 1.033 119 R CB -0.409 29.909 30.300 0.029 0.000 0.964 119 R HN 0.110 nan 8.270 nan 0.000 0.489 120 T N 2.639 117.212 114.554 0.032 0.000 2.902 120 T HA 0.034 4.401 4.350 0.029 0.000 0.301 120 T C 0.365 175.080 174.700 0.024 0.000 1.012 120 T CA 0.090 62.208 62.100 0.031 0.000 1.151 120 T CB 0.718 69.607 68.868 0.035 0.000 0.946 120 T HN -0.084 nan 8.240 nan 0.000 0.542 121 K N 3.018 123.431 120.400 0.022 0.000 2.436 121 K HA 0.015 4.352 4.320 0.029 0.000 0.275 121 K C 1.302 177.911 176.600 0.016 0.000 0.999 121 K CA -0.129 56.169 56.287 0.018 0.000 0.980 121 K CB 0.670 33.180 32.500 0.017 0.000 0.919 121 K HN 0.658 nan 8.250 nan 0.000 0.484 122 E N 2.563 122.771 120.200 0.013 0.000 2.110 122 E HA -0.176 4.191 4.350 0.029 0.000 0.193 122 E C 1.612 178.218 176.600 0.010 0.000 0.988 122 E CA 1.863 58.270 56.400 0.011 0.000 0.804 122 E CB -0.055 29.650 29.700 0.008 0.000 0.745 122 E HN 0.651 nan 8.360 nan 0.000 0.458 123 A N 0.663 123.489 122.820 0.011 0.000 1.908 123 A HA -0.097 4.240 4.320 0.029 0.000 0.218 123 A C 2.430 180.022 177.584 0.013 0.000 1.181 123 A CA 2.139 54.182 52.037 0.010 0.000 0.627 123 A CB -1.002 18.004 19.000 0.011 0.000 0.818 123 A HN 0.388 nan 8.150 nan 0.000 0.445 124 A N -0.383 122.447 122.820 0.017 0.000 1.930 124 A HA -0.128 4.210 4.320 0.029 0.000 0.217 124 A C 2.230 179.827 177.584 0.021 0.000 1.175 124 A CA 1.675 53.724 52.037 0.021 0.000 0.627 124 A CB -0.468 18.546 19.000 0.025 0.000 0.815 124 A HN 0.586 nan 8.150 nan 0.000 0.443 125 R N -0.309 120.202 120.500 0.019 0.000 2.073 125 R HA -0.094 4.263 4.340 0.029 0.000 0.234 125 R C 1.885 178.191 176.300 0.010 0.000 1.134 125 R CA 1.833 57.943 56.100 0.017 0.000 0.952 125 R CB -0.476 29.833 30.300 0.015 0.000 0.850 125 R HN 0.256 nan 8.270 nan 0.000 0.433 126 V N 1.119 121.038 119.914 0.007 0.000 2.287 126 V HA -0.261 3.877 4.120 0.029 0.000 0.248 126 V C 2.435 178.531 176.094 0.004 0.000 1.053 126 V CA 2.159 64.460 62.300 0.003 0.000 1.027 126 V CB -0.602 31.222 31.823 0.002 0.000 0.646 126 V HN 0.419 nan 8.190 nan 0.000 0.447 127 Q N 0.401 120.207 119.800 0.010 0.000 2.119 127 Q HA -0.104 4.253 4.340 0.029 0.000 0.201 127 Q C 2.122 178.132 176.000 0.017 0.000 0.972 127 Q CA 2.052 57.863 55.803 0.013 0.000 0.847 127 Q CB -0.616 28.132 28.738 0.017 0.000 0.903 127 Q HN 0.592 nan 8.270 nan 0.000 0.433 128 A N 0.472 123.304 122.820 0.020 0.000 1.908 128 A HA -0.220 4.118 4.320 0.029 0.000 0.218 128 A C 2.127 179.718 177.584 0.012 0.000 1.181 128 A CA 1.631 53.683 52.037 0.026 0.000 0.627 128 A CB -0.512 18.506 19.000 0.031 0.000 0.818 128 A HN 0.395 nan 8.150 nan 0.000 0.445 129 R N -0.591 119.909 120.500 -0.000 0.000 2.073 129 R HA -0.147 4.211 4.340 0.029 0.000 0.234 129 R C 2.429 178.715 176.300 -0.023 0.000 1.134 129 R CA 1.712 57.800 56.100 -0.019 0.000 0.952 129 R CB -0.296 29.992 30.300 -0.021 0.000 0.850 129 R HN 0.646 nan 8.270 nan 0.000 0.433 130 K N 1.251 121.644 120.400 -0.012 0.000 2.026 130 K HA -0.193 4.144 4.320 0.029 0.000 0.208 130 K C 1.714 178.311 176.600 -0.005 0.000 1.048 130 K CA 1.716 57.996 56.287 -0.011 0.000 0.929 130 K CB 0.069 32.568 32.500 -0.003 0.000 0.713 130 K HN 0.194 nan 8.250 nan 0.000 0.439 131 E N 0.417 120.623 120.200 0.011 0.000 2.072 131 E HA -0.189 4.179 4.350 0.029 0.000 0.191 131 E C 2.003 178.621 176.600 0.030 0.000 0.985 131 E CA 0.986 57.405 56.400 0.032 0.000 0.801 131 E CB -0.060 29.671 29.700 0.052 0.000 0.750 131 E HN 0.209 nan 8.360 nan 0.000 0.452 132 L N 1.273 122.497 121.223 0.002 0.000 2.072 132 L HA -0.111 4.246 4.340 0.029 0.000 0.205 132 L C 2.345 179.132 176.870 -0.138 0.000 1.079 132 L CA 1.644 56.450 54.840 -0.057 0.000 0.752 132 L CB -0.299 41.717 42.059 -0.071 0.000 0.906 132 L HN -0.092 nan 8.230 nan 0.000 0.436 133 R N -0.330 120.108 120.500 -0.103 0.000 2.083 133 R HA -0.196 4.162 4.340 0.029 0.000 0.237 133 R C 2.168 178.411 176.300 -0.095 0.000 1.137 133 R CA 2.068 58.099 56.100 -0.115 0.000 0.951 133 R CB -0.259 29.992 30.300 -0.082 0.000 0.851 133 R HN 0.530 nan 8.270 nan 0.000 0.434 134 E N -0.426 119.746 120.200 -0.047 0.000 2.077 134 E HA -0.175 4.192 4.350 0.029 0.000 0.193 134 E C 1.994 178.595 176.600 0.002 0.000 0.989 134 E CA 1.429 57.819 56.400 -0.017 0.000 0.800 134 E CB -0.094 29.611 29.700 0.007 0.000 0.746 134 E HN 0.250 nan 8.360 nan 0.000 0.452 135 S N 0.436 116.151 115.700 0.025 0.000 2.368 135 S HA -0.065 4.422 4.470 0.029 0.000 0.224 135 S C 1.994 176.626 174.600 0.054 0.000 1.029 135 S CA 0.606 58.888 58.200 0.136 0.000 0.988 135 S CB -0.081 63.315 63.200 0.326 0.000 0.838 135 S HN 0.141 nan 8.310 nan 0.000 0.462 136 L N 0.758 121.850 121.223 -0.218 0.000 2.093 136 L HA -0.076 4.282 4.340 0.029 0.000 0.208 136 L C 2.727 179.480 176.870 -0.194 0.000 1.085 136 L CA 1.486 56.095 54.840 -0.384 0.000 0.755 136 L CB -1.007 40.725 42.059 -0.544 0.000 0.904 136 L HN 0.317 nan 8.230 nan 0.000 0.435 137 T N -0.386 114.090 114.554 -0.130 0.000 2.788 137 T HA -0.128 4.240 4.350 0.029 0.000 0.268 137 T C 1.835 176.526 174.700 -0.014 0.000 1.044 137 T CA 1.321 63.374 62.100 -0.080 0.000 1.139 137 T CB -0.493 68.338 68.868 -0.063 0.000 0.867 137 T HN 0.566 nan 8.240 nan 0.000 0.454 138 G N 0.409 109.225 108.800 0.027 0.000 2.422 138 G HA2 -0.137 3.841 3.960 0.029 0.000 0.218 138 G HA3 -0.137 3.841 3.960 0.029 0.000 0.218 138 G C 1.626 176.596 174.900 0.116 0.000 1.146 138 G CA 0.642 45.786 45.100 0.072 0.000 0.769 138 G HN 0.453 nan 8.290 nan 0.000 0.547 139 V N 1.642 121.658 119.914 0.171 0.000 3.306 139 V HA -0.046 4.091 4.120 0.029 0.000 0.264 139 V C 2.993 179.253 176.094 0.276 0.000 1.149 139 V CA 1.905 64.367 62.300 0.269 0.000 1.143 139 V CB -0.152 31.957 31.823 0.477 0.000 0.767 139 V HN 0.541 nan 8.190 nan 0.000 0.476 140 S N 0.966 116.754 115.700 0.147 0.000 2.419 140 S HA -0.086 4.401 4.470 0.029 0.000 0.235 140 S C -0.175 174.541 174.600 0.194 0.000 1.019 140 S CA 1.468 59.741 58.200 0.123 0.000 0.982 140 S CB -1.706 61.462 63.200 -0.053 0.000 0.789 140 S HN 0.562 nan 8.310 nan 0.000 0.490 141 P HA 0.046 nan 4.420 nan 0.000 0.220 141 P C 1.254 178.621 177.300 0.112 0.000 1.148 141 P CA 0.751 63.913 63.100 0.104 0.000 0.803 141 P CB -0.228 31.514 31.700 0.070 0.000 0.782 142 L N -2.965 118.337 121.223 0.130 0.000 2.362 142 L HA -0.060 4.297 4.340 0.029 0.000 0.219 142 L C 1.534 178.338 176.870 -0.109 0.000 1.134 142 L CA 0.989 55.840 54.840 0.018 0.000 0.807 142 L CB -0.814 41.259 42.059 0.024 0.000 0.927 142 L HN -0.037 nan 8.230 nan 0.000 0.447 143 F N -0.285 119.659 119.950 -0.011 0.000 2.797 143 F HA 0.119 4.662 4.527 0.026 0.000 0.302 143 F C 2.319 178.106 175.800 -0.021 0.000 1.130 143 F CA 0.378 58.344 58.000 -0.056 0.000 1.387 143 F CB -0.296 38.599 39.000 -0.176 0.000 1.107 143 F HN -0.008 nan 8.300 nan 0.000 0.577 144 A N -0.113 122.777 122.820 0.116 0.000 1.897 144 A HA -0.128 4.209 4.320 0.029 0.000 0.215 144 A C 1.634 179.246 177.584 0.046 0.000 1.181 144 A CA 1.933 54.013 52.037 0.072 0.000 0.620 144 A CB -0.342 18.688 19.000 0.051 0.000 0.821 144 A HN 0.198 nan 8.150 nan 0.000 0.443 145 D N -1.136 119.282 120.400 0.030 0.000 2.417 145 D HA 0.196 4.854 4.640 0.029 0.000 0.207 145 D C 0.146 176.458 176.300 0.020 0.000 1.075 145 D CA 0.504 54.516 54.000 0.020 0.000 0.851 145 D CB 0.423 41.231 40.800 0.013 0.000 0.976 145 D HN 0.352 nan 8.370 nan 0.000 0.505 146 K N 0.660 121.072 120.400 0.019 0.000 2.316 146 K HA 0.303 4.640 4.320 0.029 0.000 0.251 146 K C -1.947 174.678 176.600 0.042 0.000 0.934 146 K CA -1.680 54.630 56.287 0.038 0.000 0.802 146 K CB 2.965 35.488 32.500 0.038 0.000 1.171 146 K HN -0.261 nan 8.250 nan 0.000 0.426 147 P HA -0.021 nan 4.420 nan 0.000 0.227 147 P C -0.342 176.731 177.300 -0.378 0.000 1.161 147 P CA 0.932 63.920 63.100 -0.185 0.000 0.788 147 P CB 0.343 31.883 31.700 -0.267 0.000 0.822 148 F N -1.801 118.290 119.950 0.236 0.000 2.613 148 F HA 0.402 4.946 4.527 0.029 0.000 0.342 148 F C 0.503 176.448 175.800 0.243 0.000 1.066 148 F CA -1.523 56.693 58.000 0.361 0.000 1.002 148 F CB 0.171 39.316 39.000 0.242 0.000 1.319 148 F HN -0.331 nan 8.300 nan 0.000 0.495 149 F N 3.126 123.204 119.950 0.214 0.000 2.506 149 F HA 0.266 4.809 4.527 0.027 0.000 0.369 149 F C 0.655 176.379 175.800 -0.125 0.000 1.114 149 F CA -0.966 56.913 58.000 -0.203 0.000 1.121 149 F CB -0.786 38.156 39.000 -0.097 0.000 1.104 149 F HN 0.379 nan 8.300 nan 0.000 0.564 150 L N 3.488 124.643 121.223 -0.114 0.000 3.737 150 L HA -0.313 4.044 4.340 0.029 0.000 0.418 150 L C 0.049 176.872 176.870 -0.079 0.000 1.216 150 L CA 0.938 55.657 54.840 -0.201 0.000 0.915 150 L CB -1.804 39.998 42.059 -0.429 0.000 1.834 150 L HN 0.664 nan 8.230 nan 0.000 0.943 151 S N -1.384 114.345 115.700 0.048 0.000 2.537 151 S HA 0.412 4.900 4.470 0.029 0.000 0.271 151 S C 0.443 175.174 174.600 0.218 0.000 1.148 151 S CA -0.630 57.633 58.200 0.104 0.000 0.868 151 S CB 1.772 65.038 63.200 0.109 0.000 1.115 151 S HN 0.278 nan 8.310 nan 0.000 0.461 152 E N 1.137 121.439 120.200 0.169 0.000 2.489 152 E HA 0.161 4.528 4.350 0.029 0.000 0.193 152 E C -0.340 176.432 176.600 0.287 0.000 1.057 152 E CA 0.329 56.873 56.400 0.241 0.000 0.866 152 E CB 0.293 30.072 29.700 0.131 0.000 0.916 152 E HN 0.414 nan 8.360 nan 0.000 0.500 153 E N 0.845 121.080 120.200 0.058 0.000 2.314 153 E HA 0.131 4.499 4.350 0.029 0.000 0.272 153 E C -0.912 175.170 176.600 -0.863 0.000 0.884 153 E CA -0.836 55.339 56.400 -0.375 0.000 0.753 153 E CB 1.644 31.226 29.700 -0.198 0.000 1.213 153 E HN -0.083 nan 8.360 nan 0.000 0.432 154 Q N 1.511 120.391 119.800 -1.534 0.000 2.286 154 Q HA 0.176 4.534 4.340 0.029 0.000 0.290 154 Q C -0.456 175.335 176.000 -0.350 0.000 1.049 154 Q CA 0.421 55.654 55.803 -0.949 0.000 0.923 154 Q CB 0.449 28.818 28.738 -0.616 0.000 1.183 154 Q HN 0.586 nan 8.270 nan 0.000 0.383 155 S N 2.721 118.349 115.700 -0.121 0.000 2.697 155 S HA 0.411 4.899 4.470 0.029 0.000 0.289 155 S C 0.586 175.208 174.600 0.036 0.000 1.149 155 S CA -0.903 57.272 58.200 -0.042 0.000 0.850 155 S CB 0.426 63.613 63.200 -0.023 0.000 1.151 155 S HN 0.676 nan 8.310 nan 0.000 0.491 156 L N 1.236 122.480 121.223 0.036 0.000 2.261 156 L HA -0.074 4.284 4.340 0.029 0.000 0.216 156 L C 2.384 179.325 176.870 0.117 0.000 1.114 156 L CA 0.828 55.711 54.840 0.072 0.000 0.777 156 L CB -0.817 41.276 42.059 0.057 0.000 0.910 156 L HN 0.605 nan 8.230 nan 0.000 0.440 157 V N -0.186 119.800 119.914 0.120 0.000 2.295 157 V HA -0.302 3.835 4.120 0.029 0.000 0.246 157 V C 2.095 178.370 176.094 0.302 0.000 1.049 157 V CA 2.003 64.412 62.300 0.183 0.000 1.024 157 V CB -0.493 31.402 31.823 0.120 0.000 0.648 157 V HN 0.499 nan 8.190 nan 0.000 0.447 158 D N -0.539 120.051 120.400 0.317 0.000 2.178 158 D HA -0.152 4.506 4.640 0.029 0.000 0.202 158 D C 2.114 178.594 176.300 0.299 0.000 0.974 158 D CA 1.698 55.941 54.000 0.404 0.000 0.841 158 D CB -0.156 40.908 40.800 0.439 0.000 0.953 158 D HN 0.476 nan 8.370 nan 0.000 0.478 159 C N 0.516 119.943 119.300 0.213 0.000 2.432 159 C HA -0.077 4.400 4.460 0.029 0.000 0.280 159 C C 2.959 178.050 174.990 0.168 0.000 1.353 159 C CA -0.080 59.036 59.018 0.164 0.000 1.766 159 C CB -0.923 26.889 27.740 0.120 0.000 1.924 159 C HN 0.475 nan 8.230 nan 0.000 0.509 160 C N -0.634 118.791 119.300 0.209 0.000 2.485 160 C HA 0.049 4.526 4.460 0.029 0.000 0.278 160 C C 2.482 177.630 174.990 0.263 0.000 1.356 160 C CA 0.358 59.512 59.018 0.227 0.000 1.747 160 C CB -1.250 26.631 27.740 0.234 0.000 2.001 160 C HN 0.615 nan 8.230 nan 0.000 0.501 161 L N 0.702 122.114 121.223 0.315 0.000 2.095 161 L HA 0.067 4.425 4.340 0.029 0.000 0.204 161 L C 2.256 179.289 176.870 0.271 0.000 1.080 161 L CA 1.754 56.794 54.840 0.333 0.000 0.759 161 L CB -0.797 41.505 42.059 0.405 0.000 0.914 161 L HN 0.257 nan 8.230 nan 0.000 0.439 162 L N -0.135 121.257 121.223 0.281 0.000 2.042 162 L HA -0.163 4.194 4.340 0.029 0.000 0.210 162 L C -0.211 176.849 176.870 0.318 0.000 1.076 162 L CA 1.313 56.329 54.840 0.294 0.000 0.749 162 L CB -1.899 40.303 42.059 0.239 0.000 0.893 162 L HN 0.260 nan 8.230 nan 0.000 0.432 163 P HA -0.155 nan 4.420 nan 0.000 0.218 163 P C 1.757 179.217 177.300 0.266 0.000 1.149 163 P CA 1.432 64.656 63.100 0.206 0.000 0.817 163 P CB 0.065 31.847 31.700 0.137 0.000 0.785 164 I N -1.449 119.208 120.570 0.145 0.000 2.202 164 I HA -0.195 3.992 4.170 0.029 0.000 0.242 164 I C 2.234 178.397 176.117 0.077 0.000 1.091 164 I CA 1.281 62.593 61.300 0.021 0.000 1.368 164 I CB -0.674 37.316 38.000 -0.016 0.000 1.058 164 I HN -0.126 nan 8.210 nan 0.000 0.410 165 L N -0.309 121.006 121.223 0.154 0.000 2.093 165 L HA -0.224 4.133 4.340 0.029 0.000 0.208 165 L C 2.512 179.574 176.870 0.319 0.000 1.085 165 L CA 1.202 56.145 54.840 0.173 0.000 0.755 165 L CB -0.700 41.465 42.059 0.176 0.000 0.904 165 L HN 0.549 nan 8.230 nan 0.000 0.435 166 W N 1.977 123.393 121.300 0.194 0.000 2.342 166 W HA -0.210 4.466 4.660 0.027 0.000 0.297 166 W C 1.986 178.491 176.519 -0.022 0.000 1.213 166 W CA 1.353 58.661 57.345 -0.062 0.000 1.251 166 W CB -0.059 29.434 29.460 0.055 0.000 1.136 166 W HN 0.116 nan 8.180 nan 0.000 0.526 167 R N 0.394 120.941 120.500 0.078 0.000 2.313 167 R HA 0.015 4.373 4.340 0.029 0.000 0.199 167 R C 2.133 178.377 176.300 -0.093 0.000 0.958 167 R CA -0.013 56.073 56.100 -0.024 0.000 1.047 167 R CB -0.357 29.981 30.300 0.063 0.000 0.955 167 R HN 0.257 nan 8.270 nan 0.000 0.481 168 L N 0.799 121.959 121.223 -0.106 0.000 2.043 168 L HA -0.169 4.189 4.340 0.029 0.000 0.212 168 L C -0.727 176.071 176.870 -0.121 0.000 1.075 168 L CA 1.714 56.487 54.840 -0.112 0.000 0.752 168 L CB -1.337 40.655 42.059 -0.111 0.000 0.891 168 L HN 0.104 nan 8.230 nan 0.000 0.432 169 P HA -0.159 nan 4.420 nan 0.000 0.215 169 P C 1.889 179.126 177.300 -0.104 0.000 1.157 169 P CA 1.630 64.647 63.100 -0.139 0.000 0.868 169 P CB -0.119 31.468 31.700 -0.187 0.000 0.788 170 V N -3.264 116.588 119.914 -0.102 0.000 2.759 170 V HA -0.136 4.002 4.120 0.029 0.000 0.256 170 V C 1.908 177.976 176.094 -0.043 0.000 1.080 170 V CA 1.627 63.892 62.300 -0.059 0.000 1.101 170 V CB -1.708 30.094 31.823 -0.036 0.000 0.698 170 V HN 0.026 nan 8.190 nan 0.000 0.477 171 L N 1.248 122.439 121.223 -0.054 0.000 2.554 171 L HA 0.416 4.774 4.340 0.029 0.000 0.226 171 L C 1.880 178.721 176.870 -0.049 0.000 1.137 171 L CA 0.747 55.559 54.840 -0.047 0.000 0.863 171 L CB -0.639 41.383 42.059 -0.061 0.000 0.985 171 L HN 0.622 nan 8.230 nan 0.000 0.451 172 G N 1.194 109.961 108.800 -0.056 0.000 2.160 172 G HA2 -0.277 3.701 3.960 0.029 0.000 0.244 172 G HA3 -0.277 3.701 3.960 0.029 0.000 0.244 172 G C -0.017 174.848 174.900 -0.059 0.000 1.022 172 G CA -0.101 44.968 45.100 -0.052 0.000 0.741 172 G HN 0.307 nan 8.290 nan 0.000 0.508 173 I N -0.026 120.499 120.570 -0.074 0.000 2.406 173 I HA 0.520 4.707 4.170 0.029 0.000 0.290 173 I C -0.180 175.882 176.117 -0.091 0.000 0.999 173 I CA -0.814 60.436 61.300 -0.084 0.000 1.124 173 I CB 1.980 39.919 38.000 -0.101 0.000 1.289 173 I HN 0.066 nan 8.210 nan 0.000 0.441 174 E N 6.049 126.199 120.200 -0.083 0.000 2.165 174 E HA 0.513 4.880 4.350 0.029 0.000 0.266 174 E C -1.116 175.430 176.600 -0.090 0.000 0.889 174 E CA -0.485 55.864 56.400 -0.084 0.000 0.756 174 E CB 1.426 31.084 29.700 -0.070 0.000 1.131 174 E HN 0.422 nan 8.360 nan 0.000 0.411 175 L N 5.787 126.948 121.223 -0.104 0.000 2.417 175 L HA 0.402 4.760 4.340 0.029 0.000 0.268 175 L C -1.649 175.168 176.870 -0.090 0.000 1.158 175 L CA -1.712 53.061 54.840 -0.112 0.000 0.819 175 L CB 0.258 42.230 42.059 -0.145 0.000 1.112 175 L HN 0.490 nan 8.230 nan 0.000 0.458 176 P HA 0.181 nan 4.420 nan 0.000 0.274 176 P C -0.106 177.156 177.300 -0.063 0.000 1.246 176 P CA -0.530 62.532 63.100 -0.063 0.000 0.795 176 P CB 0.673 32.341 31.700 -0.052 0.000 1.006 177 R N 0.484 120.953 120.500 -0.051 0.000 2.127 177 R HA -0.174 4.183 4.340 0.029 0.000 0.238 177 R C 2.219 178.491 176.300 -0.046 0.000 1.134 177 R CA 1.531 57.602 56.100 -0.047 0.000 0.975 177 R CB -0.581 29.697 30.300 -0.037 0.000 0.865 177 R HN 0.636 nan 8.270 nan 0.000 0.447 178 Q N 0.887 120.662 119.800 -0.041 0.000 2.437 178 Q HA -0.011 4.346 4.340 0.029 0.000 0.210 178 Q C 1.208 177.183 176.000 -0.042 0.000 0.972 178 Q CA 1.349 57.132 55.803 -0.033 0.000 0.903 178 Q CB 0.080 28.804 28.738 -0.025 0.000 0.967 178 Q HN 0.293 nan 8.270 nan 0.000 0.486 179 A N 1.004 123.786 122.820 -0.064 0.000 2.359 179 A HA 0.081 4.419 4.320 0.029 0.000 0.240 179 A C 1.689 179.210 177.584 -0.104 0.000 1.306 179 A CA 0.028 52.010 52.037 -0.092 0.000 0.898 179 A CB -0.302 18.620 19.000 -0.130 0.000 0.956 179 A HN 0.374 nan 8.150 nan 0.000 0.497 180 K N 0.781 121.137 120.400 -0.073 0.000 2.089 180 K HA -0.168 4.170 4.320 0.029 0.000 0.210 180 K C -1.048 175.509 176.600 -0.071 0.000 1.048 180 K CA 2.116 58.361 56.287 -0.070 0.000 0.926 180 K CB -0.650 31.823 32.500 -0.046 0.000 0.714 180 K HN 0.344 nan 8.250 nan 0.000 0.448 181 P HA -0.167 nan 4.420 nan 0.000 0.216 181 P C 1.202 178.461 177.300 -0.068 0.000 1.150 181 P CA 0.913 64.012 63.100 -0.002 0.000 0.837 181 P CB 0.039 31.782 31.700 0.071 0.000 0.786 182 L N -1.186 119.894 121.223 -0.237 0.000 2.072 182 L HA -0.048 4.309 4.340 0.029 0.000 0.205 182 L C 2.136 178.785 176.870 -0.367 0.000 1.079 182 L CA 1.614 56.100 54.840 -0.589 0.000 0.752 182 L CB -1.342 40.268 42.059 -0.747 0.000 0.906 182 L HN -0.149 nan 8.230 nan 0.000 0.436 183 L N -0.448 120.625 121.223 -0.250 0.000 2.083 183 L HA -0.212 4.145 4.340 0.029 0.000 0.209 183 L C 2.175 178.931 176.870 -0.190 0.000 1.083 183 L CA 1.264 55.981 54.840 -0.205 0.000 0.752 183 L CB -0.781 41.190 42.059 -0.146 0.000 0.899 183 L HN 0.281 nan 8.230 nan 0.000 0.433 184 D N -1.133 119.185 120.400 -0.137 0.000 2.117 184 D HA -0.162 4.495 4.640 0.029 0.000 0.198 184 D C 0.944 177.160 176.300 -0.140 0.000 0.982 184 D CA 0.690 54.621 54.000 -0.114 0.000 0.828 184 D CB -0.245 40.519 40.800 -0.060 0.000 0.967 184 D HN 0.198 nan 8.370 nan 0.000 0.464 188 R N 0.778 121.101 120.500 -0.295 0.000 2.066 188 R HA -0.016 4.342 4.340 0.029 0.000 0.232 188 R C 2.216 178.348 176.300 -0.281 0.000 1.131 188 R CA 1.563 57.515 56.100 -0.246 0.000 0.955 188 R CB -0.132 30.003 30.300 -0.275 0.000 0.851 188 R HN 0.235 nan 8.270 nan 0.000 0.432 189 Q N -0.202 119.288 119.800 -0.517 0.000 2.123 189 Q HA -0.069 4.289 4.340 0.029 0.000 0.199 189 Q C 1.973 177.788 176.000 -0.307 0.000 0.966 189 Q CA 1.156 56.667 55.803 -0.488 0.000 0.845 189 Q CB -0.034 28.192 28.738 -0.854 0.000 0.907 189 Q HN 0.277 nan 8.270 nan 0.000 0.439 190 F N 0.477 120.184 119.950 -0.406 0.000 2.365 190 F HA 0.002 4.545 4.527 0.026 0.000 0.300 190 F C 2.203 178.038 175.800 0.059 0.000 1.090 190 F CA 0.504 58.318 58.000 -0.311 0.000 1.408 190 F CB -0.941 38.057 39.000 -0.004 0.000 1.060 190 F HN 0.008 nan 8.300 nan 0.000 0.534 191 A N -0.247 122.678 122.820 0.175 0.000 2.169 191 A HA 0.000 4.338 4.320 0.029 0.000 0.212 191 A C 1.387 179.051 177.584 0.132 0.000 1.153 191 A CA -0.079 52.047 52.037 0.147 0.000 0.756 191 A CB -0.458 18.586 19.000 0.073 0.000 0.813 191 A HN 0.120 nan 8.150 nan 0.000 0.471 192 R N 0.429 121.010 120.500 0.135 0.000 2.590 192 R HA 0.114 4.471 4.340 0.029 0.000 0.274 192 R C 0.722 177.114 176.300 0.153 0.000 1.061 192 R CA -0.130 56.049 56.100 0.131 0.000 1.081 192 R CB 0.469 30.852 30.300 0.138 0.000 0.984 192 R HN 0.472 nan 8.270 nan 0.000 0.448 193 E N 1.980 122.241 120.200 0.101 0.000 2.070 193 E HA -0.290 4.077 4.350 0.029 0.000 0.197 193 E C 1.781 178.418 176.600 0.062 0.000 1.004 193 E CA 2.011 58.452 56.400 0.069 0.000 0.805 193 E CB 0.008 29.735 29.700 0.046 0.000 0.744 193 E HN 0.738 nan 8.360 nan 0.000 0.451 194 A N 0.510 123.376 122.820 0.077 0.000 1.930 194 A HA -0.167 4.171 4.320 0.029 0.000 0.217 194 A C 1.924 179.543 177.584 0.059 0.000 1.175 194 A CA 0.983 53.050 52.037 0.051 0.000 0.627 194 A CB -0.643 18.389 19.000 0.053 0.000 0.815 194 A HN 0.347 nan 8.150 nan 0.000 0.443 195 F N 0.512 120.465 119.950 0.006 0.000 2.146 195 F HA -0.169 4.373 4.527 0.026 0.000 0.298 195 F C 2.504 178.264 175.800 -0.067 0.000 1.096 195 F CA 1.989 59.984 58.000 -0.008 0.000 1.275 195 F CB -0.159 38.866 39.000 0.042 0.000 1.008 195 F HN 0.180 nan 8.300 nan 0.000 0.480 196 Q N 0.463 120.265 119.800 0.004 0.000 2.135 196 Q HA -0.194 4.164 4.340 0.029 0.000 0.204 196 Q C 2.462 178.331 176.000 -0.218 0.000 0.981 196 Q CA 1.588 57.318 55.803 -0.123 0.000 0.856 196 Q CB -0.981 27.767 28.738 0.016 0.000 0.902 196 Q HN 0.550 nan 8.270 nan 0.000 0.425 197 A N 0.933 123.666 122.820 -0.146 0.000 2.015 197 A HA -0.134 4.203 4.320 0.029 0.000 0.219 197 A C 2.296 179.765 177.584 -0.192 0.000 1.163 197 A CA 1.706 53.661 52.037 -0.137 0.000 0.646 197 A CB -0.410 18.543 19.000 -0.079 0.000 0.806 197 A HN 0.466 nan 8.150 nan 0.000 0.448 198 S N -0.523 115.014 115.700 -0.270 0.000 2.461 198 S HA 0.137 4.625 4.470 0.029 0.000 0.228 198 S C 0.672 175.051 174.600 -0.368 0.000 1.005 198 S CA -0.112 57.934 58.200 -0.256 0.000 0.942 198 S CB -0.662 62.406 63.200 -0.220 0.000 0.776 198 S HN 0.375 nan 8.310 nan 0.000 0.514 199 L N 3.656 124.559 121.223 -0.533 0.000 2.462 199 L HA 0.211 4.568 4.340 0.029 0.000 0.272 199 L C 0.999 177.629 176.870 -0.400 0.000 1.166 199 L CA -0.486 53.972 54.840 -0.637 0.000 0.880 199 L CB 0.532 42.188 42.059 -0.672 0.000 1.142 199 L HN 0.389 nan 8.230 nan 0.000 0.473 200 S N 2.004 117.471 115.700 -0.389 0.000 2.608 200 S HA 0.189 4.677 4.470 0.029 0.000 0.261 200 S C 1.308 175.810 174.600 -0.165 0.000 1.314 200 S CA -0.256 57.808 58.200 -0.227 0.000 0.992 200 S CB 1.357 64.442 63.200 -0.190 0.000 0.935 200 S HN 0.748 nan 8.310 nan 0.000 0.564 201 G N 0.041 108.781 108.800 -0.102 0.000 2.418 201 G HA2 -0.128 3.849 3.960 0.029 0.000 0.217 201 G HA3 -0.128 3.849 3.960 0.029 0.000 0.217 201 G C 1.225 176.105 174.900 -0.033 0.000 1.158 201 G CA 0.829 45.893 45.100 -0.060 0.000 0.771 201 G HN 0.622 nan 8.290 nan 0.000 0.545 202 V N 0.708 120.602 119.914 -0.034 0.000 2.343 202 V HA -0.189 3.949 4.120 0.029 0.000 0.247 202 V C 2.672 178.782 176.094 0.027 0.000 1.051 202 V CA 2.315 64.612 62.300 -0.004 0.000 1.036 202 V CB -0.533 31.285 31.823 -0.007 0.000 0.654 202 V HN 0.458 nan 8.190 nan 0.000 0.451 203 E N -0.337 119.856 120.200 -0.013 0.000 2.072 203 E HA -0.171 4.197 4.350 0.029 0.000 0.191 203 E C 2.501 179.265 176.600 0.272 0.000 0.985 203 E CA 0.900 57.353 56.400 0.089 0.000 0.801 203 E CB -0.165 29.387 29.700 -0.247 0.000 0.750 203 E HN 0.486 nan 8.360 nan 0.000 0.452 204 R N 1.040 121.592 120.500 0.087 0.000 2.105 204 R HA -0.082 4.275 4.340 0.029 0.000 0.239 204 R C 0.505 176.921 176.300 0.193 0.000 1.135 204 R CA 0.794 57.000 56.100 0.176 0.000 0.967 204 R CB -0.244 30.082 30.300 0.043 0.000 0.861 204 R HN 0.185 nan 8.270 nan 0.000 0.442 207 R N 0.000 120.399 120.500 -0.168 0.000 2.786 207 R HA 0.000 4.357 4.340 0.029 0.000 0.208 207 R CA 0.000 55.950 56.100 -0.249 0.000 0.921 207 R CB 0.000 29.963 30.300 -0.562 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535