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 1e3u_1_D DATA FIRST_RESID 22 DATA SEQUENCE ITENTSWNKE FSAEAVNGVF VLcKSSSKSc ATNDLARASK EYLPASTFKI DATA SEQUENCE PNAIIGLETG VIKNEHQVFK WPXXXRAMKQ WERDLTLRGA IQVSAVPVFQ DATA SEQUENCE QIAREVGEVR MQKYLKKFSY GNQNISGGID KFWLEGQLRI SAVNQVEFLE DATA SEQUENCE SLYLNKLSAS KENQLIVKEA LVTEAAPEYL VHSKTGFSGV GTESNPGVAW DATA SEQUENCE WVGWVEKETE VYFFAFNMDI DNESKLPLRK SIPTKIMESE GIIGG 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 22 I HA 0.000 nan 4.170 nan 0.000 0.288 22 I C 0.000 176.120 176.117 0.005 0.000 1.063 22 I CA 0.000 61.312 61.300 0.020 0.000 1.566 22 I CB 0.000 38.019 38.000 0.031 0.000 1.214 23 T N 1.960 116.509 114.554 -0.008 0.000 2.912 23 T HA 0.528 4.901 4.350 0.038 0.000 0.288 23 T C -0.560 174.100 174.700 -0.065 0.000 1.030 23 T CA -0.674 61.404 62.100 -0.037 0.000 1.020 23 T CB 2.036 70.874 68.868 -0.051 0.000 1.056 23 T HN 0.682 nan 8.240 nan 0.000 0.480 24 E N 1.469 121.626 120.200 -0.072 0.000 2.259 24 E HA 0.205 4.578 4.350 0.038 0.000 0.281 24 E C -0.628 175.867 176.600 -0.176 0.000 1.027 24 E CA -0.667 55.679 56.400 -0.091 0.000 0.838 24 E CB 0.554 30.224 29.700 -0.050 0.000 1.066 24 E HN 0.590 nan 8.360 nan 0.000 0.401 25 N N 3.244 121.771 118.700 -0.287 0.000 2.558 25 N HA 0.034 4.797 4.740 0.038 0.000 0.242 25 N C 0.506 175.877 175.510 -0.232 0.000 0.979 25 N CA -0.074 52.704 53.050 -0.453 0.000 0.931 25 N CB 1.269 39.045 38.487 -1.184 0.000 1.122 25 N HN 0.605 nan 8.380 nan 0.000 0.508 26 T N -0.303 114.183 114.554 -0.113 0.000 2.833 26 T HA -0.181 4.191 4.350 0.038 0.000 0.269 26 T C 1.898 176.634 174.700 0.061 0.000 1.054 26 T CA 1.636 63.730 62.100 -0.009 0.000 1.135 26 T CB -0.312 68.553 68.868 -0.005 0.000 0.869 26 T HN 0.414 nan 8.240 nan 0.000 0.466 27 S N 0.227 115.951 115.700 0.040 0.000 2.419 27 S HA -0.121 4.372 4.470 0.038 0.000 0.233 27 S C 1.557 176.360 174.600 0.339 0.000 1.016 27 S CA 0.614 58.901 58.200 0.146 0.000 0.974 27 S CB -1.046 62.230 63.200 0.125 0.000 0.786 27 S HN 0.678 nan 8.310 nan 0.000 0.492 28 W N 2.713 124.102 121.300 0.149 0.000 2.961 28 W HA 0.311 4.994 4.660 0.038 0.000 0.240 28 W C 1.557 178.274 176.519 0.330 0.000 1.305 28 W CA -0.880 56.598 57.345 0.223 0.000 1.465 28 W CB -1.336 28.296 29.460 0.288 0.000 1.135 28 W HN 0.444 nan 8.180 nan 0.000 0.688 29 N N 0.561 119.532 118.700 0.451 0.000 2.515 29 N HA -0.106 4.656 4.740 0.038 0.000 0.185 29 N C 1.712 177.450 175.510 0.380 0.000 1.109 29 N CA 0.547 53.854 53.050 0.428 0.000 0.903 29 N CB -0.089 38.523 38.487 0.208 0.000 0.969 29 N HN 0.318 nan 8.380 nan 0.000 0.450 30 K N 1.625 122.188 120.400 0.272 0.000 2.034 30 K HA -0.179 4.164 4.320 0.038 0.000 0.214 30 K C 1.302 177.965 176.600 0.105 0.000 1.051 30 K CA 1.377 57.759 56.287 0.158 0.000 0.931 30 K CB 0.206 32.778 32.500 0.119 0.000 0.715 30 K HN 0.022 nan 8.250 nan 0.000 0.446 31 E N -0.200 120.021 120.200 0.036 0.000 2.158 31 E HA -0.108 4.265 4.350 0.038 0.000 0.191 31 E C 1.992 178.524 176.600 -0.113 0.000 0.982 31 E CA 0.805 57.140 56.400 -0.109 0.000 0.823 31 E CB -0.216 29.329 29.700 -0.258 0.000 0.766 31 E HN 0.330 nan 8.360 nan 0.000 0.468 32 F N 1.363 121.351 119.950 0.064 0.000 2.095 32 F HA -0.204 4.344 4.527 0.035 0.000 0.298 32 F C 2.844 178.672 175.800 0.047 0.000 1.104 32 F CA 1.428 59.471 58.000 0.072 0.000 1.232 32 F CB -0.808 38.247 39.000 0.093 0.000 0.987 32 F HN -0.022 nan 8.300 nan 0.000 0.475 33 S N -0.272 115.574 115.700 0.243 0.000 2.368 33 S HA -0.147 4.345 4.470 0.038 0.000 0.225 33 S C 2.242 176.891 174.600 0.081 0.000 1.030 33 S CA 1.048 59.332 58.200 0.140 0.000 0.999 33 S CB -0.567 62.705 63.200 0.120 0.000 0.844 33 S HN 0.299 nan 8.310 nan 0.000 0.459 34 A N 0.993 123.847 122.820 0.055 0.000 1.969 34 A HA 0.000 4.343 4.320 0.038 0.000 0.218 34 A C 1.876 179.463 177.584 0.006 0.000 1.169 34 A CA 1.277 53.325 52.037 0.018 0.000 0.635 34 A CB -0.288 18.709 19.000 -0.006 0.000 0.810 34 A HN 0.553 nan 8.150 nan 0.000 0.445 35 E N -1.115 119.089 120.200 0.006 0.000 2.474 35 E HA 0.350 4.723 4.350 0.038 0.000 0.195 35 E C 0.615 177.232 176.600 0.029 0.000 1.039 35 E CA 0.547 56.946 56.400 -0.002 0.000 0.881 35 E CB -0.095 29.585 29.700 -0.034 0.000 0.970 35 E HN 0.764 nan 8.360 nan 0.000 0.486 36 A N 0.964 123.816 122.820 0.054 0.000 2.610 36 A HA -0.166 4.177 4.320 0.038 0.000 0.299 36 A C 0.463 178.094 177.584 0.078 0.000 1.487 36 A CA 0.797 52.872 52.037 0.063 0.000 0.743 36 A CB -2.446 16.578 19.000 0.039 0.000 1.070 36 A HN 0.216 nan 8.150 nan 0.000 0.439 37 V N -2.269 117.722 119.914 0.128 0.000 2.823 37 V HA 0.825 4.968 4.120 0.038 0.000 0.312 37 V C -0.192 176.020 176.094 0.197 0.000 1.072 37 V CA -1.528 60.862 62.300 0.151 0.000 0.937 37 V CB 2.179 34.102 31.823 0.167 0.000 1.013 37 V HN 0.426 nan 8.190 nan 0.000 0.430 38 N N 2.163 120.927 118.700 0.107 0.000 2.426 38 N HA 0.811 5.574 4.740 0.038 0.000 0.275 38 N C 0.118 175.611 175.510 -0.029 0.000 1.019 38 N CA 0.491 53.556 53.050 0.024 0.000 0.941 38 N CB 1.887 40.369 38.487 -0.009 0.000 1.123 38 N HN 1.312 nan 8.380 nan 0.000 0.486 39 G N -0.518 108.171 108.800 -0.184 0.000 2.488 39 G HA2 0.471 4.454 3.960 0.038 0.000 0.301 39 G HA3 0.471 4.454 3.960 0.038 0.000 0.301 39 G C -1.868 172.688 174.900 -0.574 0.000 1.339 39 G CA -0.337 44.579 45.100 -0.306 0.000 0.803 39 G HN 0.389 nan 8.290 nan 0.000 0.482 40 V N -0.414 119.251 119.914 -0.416 0.000 2.888 40 V HA 0.821 4.964 4.120 0.038 0.000 0.309 40 V C -1.915 174.303 176.094 0.208 0.000 1.114 40 V CA -0.921 61.268 62.300 -0.185 0.000 0.940 40 V CB 1.879 33.648 31.823 -0.090 0.000 1.021 40 V HN 1.008 nan 8.190 nan 0.000 0.426 41 F N 5.716 125.849 119.950 0.305 0.000 2.507 41 F HA 0.811 5.359 4.527 0.035 0.000 0.325 41 F C -0.719 175.326 175.800 0.408 0.000 1.116 41 F CA -0.664 57.616 58.000 0.468 0.000 0.930 41 F CB 1.995 41.320 39.000 0.541 0.000 1.146 41 F HN 0.336 nan 8.300 nan 0.000 0.447 42 V N 7.050 126.874 119.914 -0.151 0.000 2.495 42 V HA 0.564 4.706 4.120 0.038 0.000 0.298 42 V C -1.213 174.667 176.094 -0.356 0.000 1.031 42 V CA -0.759 61.489 62.300 -0.086 0.000 0.871 42 V CB 1.594 33.455 31.823 0.064 0.000 0.988 42 V HN 0.653 nan 8.190 nan 0.000 0.432 43 L N 5.844 127.021 121.223 -0.078 0.000 2.409 43 L HA 0.776 5.139 4.340 0.038 0.000 0.272 43 L C -0.919 176.090 176.870 0.232 0.000 0.980 43 L CA 0.117 54.967 54.840 0.017 0.000 0.826 43 L CB 1.608 43.700 42.059 0.055 0.000 1.268 43 L HN 0.780 nan 8.230 nan 0.000 0.407 44 c N 4.058 122.814 118.600 0.260 0.000 2.364 44 c HA 0.516 5.109 4.570 0.038 0.000 0.324 44 c C -0.197 174.035 174.090 0.236 0.000 1.234 44 c CA -1.138 55.340 56.329 0.248 0.000 1.417 44 c CB 1.213 43.860 42.510 0.228 0.000 2.101 44 c HN 0.827 nan 8.230 nan 0.000 0.466 45 K N 2.379 122.879 120.400 0.166 0.000 2.227 45 K HA 0.448 4.791 4.320 0.038 0.000 0.280 45 K C 0.672 177.214 176.600 -0.097 0.000 1.041 45 K CA 0.242 56.492 56.287 -0.062 0.000 0.905 45 K CB 0.455 32.970 32.500 0.026 0.000 1.068 45 K HN 0.907 nan 8.250 nan 0.000 0.470 46 S N 0.990 116.558 115.700 -0.221 0.000 1.467 46 S HA -0.244 4.249 4.470 0.038 0.000 0.243 46 S C -0.117 174.535 174.600 0.086 0.000 0.713 46 S CA 1.605 59.738 58.200 -0.111 0.000 1.248 46 S CB -1.499 61.657 63.200 -0.073 0.000 1.485 46 S HN 0.973 nan 8.310 nan 0.000 0.508 47 S N -0.064 115.709 115.700 0.123 0.000 2.688 47 S HA 0.675 5.167 4.470 0.038 0.000 0.275 47 S C 0.452 175.083 174.600 0.051 0.000 1.175 47 S CA 0.320 58.576 58.200 0.094 0.000 0.818 47 S CB 1.432 64.639 63.200 0.012 0.000 1.157 47 S HN 1.014 nan 8.310 nan 0.000 0.482 48 S N -0.038 115.621 115.700 -0.068 0.000 2.607 48 S HA 0.116 4.609 4.470 0.038 0.000 0.224 48 S C 0.847 175.439 174.600 -0.013 0.000 0.969 48 S CA -0.138 58.031 58.200 -0.051 0.000 0.927 48 S CB -0.432 62.694 63.200 -0.123 0.000 0.772 48 S HN 0.572 nan 8.310 nan 0.000 0.533 49 K N 1.410 121.807 120.400 -0.005 0.000 2.459 49 K HA 0.228 4.571 4.320 0.038 0.000 0.193 49 K C 0.588 177.201 176.600 0.021 0.000 1.030 49 K CA 0.192 56.482 56.287 0.004 0.000 1.026 49 K CB 0.016 32.515 32.500 -0.002 0.000 0.809 49 K HN 0.365 nan 8.250 nan 0.000 0.504 50 S N 1.030 116.754 115.700 0.039 0.000 2.060 50 S HA 0.281 4.774 4.470 0.038 0.000 0.156 50 S C -0.781 173.872 174.600 0.089 0.000 1.690 50 S CA -0.704 57.530 58.200 0.056 0.000 1.238 50 S CB -0.444 62.788 63.200 0.053 0.000 1.150 50 S HN 0.149 nan 8.310 nan 0.000 0.437 51 c N 2.385 121.033 118.600 0.080 0.000 2.529 51 c HA 1.009 5.602 4.570 0.038 0.000 0.329 51 c C 0.545 174.691 174.090 0.094 0.000 1.194 51 c CA -0.556 55.839 56.329 0.109 0.000 1.779 51 c CB 0.897 43.462 42.510 0.091 0.000 2.322 51 c HN 0.853 nan 8.230 nan 0.000 0.500 52 A N 1.022 123.929 122.820 0.144 0.000 2.515 52 A HA 0.953 5.296 4.320 0.038 0.000 0.296 52 A C -0.657 177.050 177.584 0.204 0.000 1.094 52 A CA -0.343 51.730 52.037 0.059 0.000 0.718 52 A CB 1.904 20.829 19.000 -0.125 0.000 1.307 52 A HN 0.895 nan 8.150 nan 0.000 0.408 53 T N -0.618 113.995 114.554 0.098 0.000 2.840 53 T HA 0.331 4.704 4.350 0.038 0.000 0.317 53 T C 0.464 175.299 174.700 0.226 0.000 1.401 53 T CA 0.016 62.290 62.100 0.290 0.000 1.028 53 T CB 1.060 70.033 68.868 0.175 0.000 1.317 53 T HN 0.891 nan 8.240 nan 0.000 0.495 54 N N 1.965 120.906 118.700 0.402 0.000 2.396 54 N HA -0.016 4.747 4.740 0.038 0.000 0.180 54 N C -0.073 175.473 175.510 0.061 0.000 1.028 54 N CA 0.669 53.868 53.050 0.248 0.000 0.893 54 N CB 0.273 38.950 38.487 0.316 0.000 0.967 54 N HN 0.674 nan 8.380 nan 0.000 0.440 55 D N -0.054 120.367 120.400 0.035 0.000 2.478 55 D HA 0.182 4.845 4.640 0.038 0.000 0.240 55 D C 0.880 177.185 176.300 0.008 0.000 1.364 55 D CA -0.372 53.619 54.000 -0.014 0.000 0.987 55 D CB 1.362 42.114 40.800 -0.081 0.000 1.328 55 D HN -0.100 nan 8.370 nan 0.000 0.584 56 L N 2.350 123.578 121.223 0.008 0.000 2.012 56 L HA -0.174 4.189 4.340 0.038 0.000 0.210 56 L C 2.639 179.517 176.870 0.013 0.000 1.073 56 L CA 1.788 56.636 54.840 0.013 0.000 0.748 56 L CB -0.274 41.787 42.059 0.004 0.000 0.891 56 L HN 0.451 nan 8.230 nan 0.000 0.431 57 A N -0.061 122.762 122.820 0.004 0.000 1.877 57 A HA -0.259 4.084 4.320 0.038 0.000 0.216 57 A C 2.421 180.013 177.584 0.012 0.000 1.186 57 A CA 1.927 53.966 52.037 0.003 0.000 0.620 57 A CB -0.574 18.424 19.000 -0.003 0.000 0.822 57 A HN 0.353 nan 8.150 nan 0.000 0.443 58 R N -0.588 119.920 120.500 0.013 0.000 2.189 58 R HA 0.050 4.413 4.340 0.038 0.000 0.218 58 R C 2.178 178.520 176.300 0.072 0.000 1.074 58 R CA 1.043 57.168 56.100 0.042 0.000 0.991 58 R CB -0.337 29.966 30.300 0.005 0.000 0.883 58 R HN 0.445 nan 8.270 nan 0.000 0.457 59 A N -0.134 122.721 122.820 0.058 0.000 1.978 59 A HA -0.122 4.220 4.320 0.038 0.000 0.220 59 A C 1.873 179.513 177.584 0.093 0.000 1.170 59 A CA 1.937 54.025 52.037 0.085 0.000 0.636 59 A CB -0.198 18.848 19.000 0.077 0.000 0.810 59 A HN 0.361 nan 8.150 nan 0.000 0.448 60 S N -1.200 114.537 115.700 0.061 0.000 2.556 60 S HA 0.145 4.637 4.470 0.038 0.000 0.216 60 S C 0.670 175.282 174.600 0.020 0.000 0.970 60 S CA -0.255 57.972 58.200 0.045 0.000 0.912 60 S CB -0.001 63.213 63.200 0.023 0.000 0.790 60 S HN 0.599 nan 8.310 nan 0.000 0.504 61 K N 2.505 122.913 120.400 0.012 0.000 2.326 61 K HA 0.096 4.439 4.320 0.038 0.000 0.275 61 K C -0.543 175.945 176.600 -0.186 0.000 1.018 61 K CA 0.099 56.318 56.287 -0.114 0.000 0.962 61 K CB 0.454 32.863 32.500 -0.151 0.000 0.953 61 K HN 0.181 nan 8.250 nan 0.000 0.475 62 E N 3.021 123.040 120.200 -0.302 0.000 2.175 62 E HA 0.207 4.580 4.350 0.038 0.000 0.278 62 E C -1.260 175.136 176.600 -0.340 0.000 0.969 62 E CA -0.625 55.679 56.400 -0.159 0.000 0.796 62 E CB 1.049 30.718 29.700 -0.052 0.000 1.104 62 E HN 0.399 nan 8.360 nan 0.000 0.395 63 Y N 0.678 121.111 120.300 0.222 0.000 2.598 63 Y HA 0.311 4.881 4.550 0.034 0.000 0.340 63 Y C 0.269 176.383 175.900 0.357 0.000 1.038 63 Y CA -1.148 57.093 58.100 0.233 0.000 1.100 63 Y CB 1.026 39.565 38.460 0.131 0.000 1.281 63 Y HN 0.341 nan 8.280 nan 0.000 0.488 64 L N 4.477 125.975 121.223 0.458 0.000 2.578 64 L HA -0.041 4.322 4.340 0.038 0.000 0.279 64 L C -1.353 175.876 176.870 0.599 0.000 1.227 64 L CA -0.767 54.316 54.840 0.404 0.000 0.900 64 L CB 0.456 42.691 42.059 0.293 0.000 1.144 64 L HN 0.525 nan 8.230 nan 0.000 0.496 65 P HA -0.104 nan 4.420 nan 0.000 0.222 65 P C 0.855 178.301 177.300 0.243 0.000 1.153 65 P CA 1.209 64.443 63.100 0.224 0.000 0.798 65 P CB 0.230 32.097 31.700 0.279 0.000 0.796 66 A N 0.827 123.863 122.820 0.359 0.000 5.481 66 A HA -0.294 4.049 4.320 0.038 0.000 0.318 66 A C 1.816 179.546 177.584 0.244 0.000 1.837 66 A CA 2.724 54.972 52.037 0.353 0.000 0.717 66 A CB -2.407 16.809 19.000 0.361 0.000 1.349 66 A HN 0.342 nan 8.150 nan 0.000 0.388 67 S N -0.068 115.743 115.700 0.185 0.000 2.561 67 S HA 0.067 4.559 4.470 0.038 0.000 0.225 67 S C 1.566 176.141 174.600 -0.041 0.000 0.977 67 S CA 1.780 59.999 58.200 0.031 0.000 0.926 67 S CB -0.899 62.343 63.200 0.071 0.000 0.769 67 S HN 1.949 nan 8.310 nan 0.000 0.533 68 T N -1.036 113.507 114.554 -0.019 0.000 3.007 68 T HA 0.007 4.380 4.350 0.038 0.000 0.270 68 T C 1.219 175.863 174.700 -0.093 0.000 1.107 68 T CA 0.332 62.369 62.100 -0.104 0.000 1.118 68 T CB -0.764 67.920 68.868 -0.306 0.000 0.889 68 T HN 0.319 nan 8.240 nan 0.000 0.506 69 F N 2.229 122.040 119.950 -0.231 0.000 2.546 69 F HA 0.211 4.827 4.527 0.148 0.000 0.298 69 F C 2.009 177.530 175.800 -0.464 0.000 1.120 69 F CA 0.307 58.101 58.000 -0.343 0.000 1.456 69 F CB -0.245 38.501 39.000 -0.423 0.000 1.088 69 F HN 0.108 nan 8.300 nan 0.000 0.572 70 K N 0.209 120.311 120.400 -0.498 0.000 2.211 70 K HA -0.188 4.154 4.320 0.038 0.000 0.204 70 K C 1.964 178.351 176.600 -0.354 0.000 1.047 70 K CA 1.746 57.676 56.287 -0.595 0.000 0.935 70 K CB -0.244 31.795 32.500 -0.769 0.000 0.728 70 K HN 0.360 nan 8.250 nan 0.000 0.452 71 I N 1.469 121.879 120.570 -0.268 0.000 2.090 71 I HA -0.218 3.974 4.170 0.038 0.000 0.236 71 I C -0.770 175.261 176.117 -0.143 0.000 1.064 71 I CA 1.203 62.441 61.300 -0.105 0.000 1.324 71 I CB -1.404 36.650 38.000 0.090 0.000 1.044 71 I HN 0.093 nan 8.210 nan 0.000 0.399 72 P HA -0.158 nan 4.420 nan 0.000 0.217 72 P C 1.117 178.176 177.300 -0.401 0.000 1.150 72 P CA 1.728 64.634 63.100 -0.323 0.000 0.832 72 P CB -0.243 30.969 31.700 -0.813 0.000 0.787 73 N N 0.436 118.689 118.700 -0.744 0.000 2.069 73 N HA -0.137 4.625 4.740 0.038 0.000 0.191 73 N C 1.841 177.266 175.510 -0.141 0.000 1.031 73 N CA 1.798 54.588 53.050 -0.433 0.000 0.852 73 N CB -0.945 37.282 38.487 -0.433 0.000 1.018 73 N HN 0.001 nan 8.380 nan 0.000 0.423 74 A N 0.519 123.303 122.820 -0.060 0.000 1.902 74 A HA -0.053 4.290 4.320 0.038 0.000 0.217 74 A C 2.398 179.970 177.584 -0.021 0.000 1.181 74 A CA 1.064 53.114 52.037 0.021 0.000 0.623 74 A CB -0.693 18.359 19.000 0.086 0.000 0.818 74 A HN 0.353 nan 8.150 nan 0.000 0.443 75 I N -0.359 120.190 120.570 -0.035 0.000 2.179 75 I HA -0.270 3.923 4.170 0.038 0.000 0.242 75 I C 2.294 178.369 176.117 -0.070 0.000 1.088 75 I CA 1.456 62.743 61.300 -0.021 0.000 1.357 75 I CB -0.352 37.652 38.000 0.006 0.000 1.051 75 I HN 0.291 nan 8.210 nan 0.000 0.409 76 I N 0.664 121.163 120.570 -0.119 0.000 2.226 76 I HA -0.201 3.991 4.170 0.038 0.000 0.245 76 I C 2.702 178.680 176.117 -0.233 0.000 1.100 76 I CA 1.535 62.624 61.300 -0.352 0.000 1.374 76 I CB -0.932 36.884 38.000 -0.307 0.000 1.057 76 I HN 0.269 nan 8.210 nan 0.000 0.413 77 G N 1.219 109.952 108.800 -0.113 0.000 2.476 77 G HA2 -0.230 3.752 3.960 0.038 0.000 0.218 77 G HA3 -0.230 3.752 3.960 0.038 0.000 0.218 77 G C 1.708 176.582 174.900 -0.044 0.000 1.164 77 G CA 0.745 45.812 45.100 -0.055 0.000 0.768 77 G HN 0.269 nan 8.290 nan 0.000 0.560 78 L N -0.086 121.111 121.223 -0.044 0.000 2.027 78 L HA -0.035 4.328 4.340 0.038 0.000 0.206 78 L C 2.984 179.828 176.870 -0.043 0.000 1.074 78 L CA 1.031 55.852 54.840 -0.032 0.000 0.745 78 L CB -0.326 41.719 42.059 -0.023 0.000 0.898 78 L HN 0.110 nan 8.230 nan 0.000 0.433 79 E N -0.060 120.089 120.200 -0.085 0.000 2.085 79 E HA -0.203 4.170 4.350 0.038 0.000 0.194 79 E C 2.232 178.819 176.600 -0.022 0.000 0.994 79 E CA 2.044 58.403 56.400 -0.069 0.000 0.801 79 E CB -0.326 29.249 29.700 -0.208 0.000 0.743 79 E HN 0.591 nan 8.360 nan 0.000 0.453 80 T N -3.532 110.989 114.554 -0.056 0.000 3.043 80 T HA 0.177 4.550 4.350 0.038 0.000 0.263 80 T C 1.553 176.265 174.700 0.020 0.000 1.094 80 T CA 1.071 63.182 62.100 0.017 0.000 1.127 80 T CB 0.302 69.180 68.868 0.016 0.000 0.905 80 T HN 0.260 nan 8.240 nan 0.000 0.490 81 G N 0.133 108.934 108.800 0.002 0.000 2.176 81 G HA2 -0.283 3.700 3.960 0.038 0.000 0.232 81 G HA3 -0.283 3.700 3.960 0.038 0.000 0.232 81 G C 0.886 175.788 174.900 0.002 0.000 0.986 81 G CA 0.139 45.241 45.100 0.003 0.000 0.643 81 G HN 0.468 nan 8.290 nan 0.000 0.522 82 V N 0.794 120.712 119.914 0.006 0.000 2.343 82 V HA 0.047 4.190 4.120 0.038 0.000 0.247 82 V C 1.705 177.811 176.094 0.020 0.000 1.051 82 V CA 1.973 64.283 62.300 0.016 0.000 1.036 82 V CB -0.230 31.605 31.823 0.021 0.000 0.654 82 V HN 0.506 nan 8.190 nan 0.000 0.451 83 I N 0.461 121.041 120.570 0.017 0.000 2.315 83 I HA 0.305 4.497 4.170 0.038 0.000 0.291 83 I C 1.391 177.490 176.117 -0.030 0.000 1.006 83 I CA -0.060 61.247 61.300 0.011 0.000 1.265 83 I CB 1.236 39.275 38.000 0.065 0.000 1.387 83 I HN 0.128 nan 8.210 nan 0.000 0.475 84 K N 5.576 125.937 120.400 -0.065 0.000 2.001 84 K HA -0.101 4.242 4.320 0.038 0.000 0.208 84 K C 0.637 177.206 176.600 -0.052 0.000 1.048 84 K CA 2.207 58.461 56.287 -0.055 0.000 0.932 84 K CB -0.654 31.805 32.500 -0.068 0.000 0.715 84 K HN 0.920 nan 8.250 nan 0.000 0.437 85 N N -3.261 115.396 118.700 -0.072 0.000 3.449 85 N HA 0.021 4.784 4.740 0.038 0.000 0.312 85 N C 0.497 175.939 175.510 -0.113 0.000 1.557 85 N CA 0.013 53.015 53.050 -0.079 0.000 0.864 85 N CB 0.420 38.865 38.487 -0.070 0.000 1.799 85 N HN 0.138 nan 8.380 nan 0.000 0.554 86 E N -1.249 118.837 120.200 -0.190 0.000 2.130 86 E HA -0.251 4.122 4.350 0.038 0.000 0.196 86 E C -0.008 176.405 176.600 -0.311 0.000 0.998 86 E CA 1.428 57.646 56.400 -0.304 0.000 0.806 86 E CB -0.183 29.217 29.700 -0.500 0.000 0.738 86 E HN 0.543 nan 8.360 nan 0.000 0.459 87 H N -0.081 118.971 119.070 -0.030 0.000 2.505 87 H HA 0.179 4.761 4.556 0.043 0.000 0.286 87 H C -0.007 175.269 175.328 -0.086 0.000 1.072 87 H CA -0.160 55.865 56.048 -0.038 0.000 1.141 87 H CB -0.015 29.731 29.762 -0.027 0.000 1.550 87 H HN 0.278 nan 8.280 nan 0.000 0.547 88 Q N 1.475 121.231 119.800 -0.075 0.000 2.337 88 Q HA 0.182 4.545 4.340 0.038 0.000 0.270 88 Q C -0.629 175.181 176.000 -0.316 0.000 1.002 88 Q CA -0.082 55.583 55.803 -0.229 0.000 0.888 88 Q CB 0.824 29.335 28.738 -0.378 0.000 1.222 88 Q HN 0.022 nan 8.270 nan 0.000 0.400 89 V N 5.375 125.121 119.914 -0.281 0.000 2.427 89 V HA 0.283 4.425 4.120 0.038 0.000 0.286 89 V C -0.656 175.258 176.094 -0.299 0.000 1.034 89 V CA -0.501 61.683 62.300 -0.194 0.000 0.893 89 V CB 0.891 32.687 31.823 -0.045 0.000 0.982 89 V HN 0.610 nan 8.190 nan 0.000 0.452 90 F N 4.516 124.477 119.950 0.020 0.000 2.390 90 F HA 0.413 4.962 4.527 0.037 0.000 0.361 90 F C 0.889 176.727 175.800 0.063 0.000 1.124 90 F CA -0.539 57.470 58.000 0.015 0.000 1.149 90 F CB 0.603 39.590 39.000 -0.021 0.000 1.160 90 F HN 0.266 nan 8.300 nan 0.000 0.501 91 K N 2.597 123.110 120.400 0.189 0.000 2.205 91 K HA 0.027 4.370 4.320 0.038 0.000 0.279 91 K C -0.490 176.262 176.600 0.255 0.000 1.027 91 K CA -0.708 55.687 56.287 0.180 0.000 0.932 91 K CB 1.087 33.645 32.500 0.096 0.000 1.032 91 K HN 0.645 nan 8.250 nan 0.000 0.466 92 W N 4.215 125.568 121.300 0.088 0.000 2.397 92 W HA 0.223 4.905 4.660 0.036 0.000 0.327 92 W C -2.141 174.420 176.519 0.069 0.000 1.421 92 W CA -0.658 56.739 57.345 0.087 0.000 1.288 92 W CB -0.751 28.762 29.460 0.088 0.000 1.312 92 W HN 0.548 nan 8.180 nan 0.000 0.559 98 A N 0.832 123.654 122.820 0.003 0.000 2.218 98 A HA 0.276 4.619 4.320 0.038 0.000 0.209 98 A C 0.714 178.109 177.584 -0.314 0.000 1.168 98 A CA 0.610 52.581 52.037 -0.109 0.000 0.804 98 A CB 0.203 19.175 19.000 -0.047 0.000 0.834 98 A HN 0.006 nan 8.150 nan 0.000 0.482 99 M N -0.862 118.392 119.600 -0.576 0.000 2.364 99 M HA 0.345 4.848 4.480 0.038 0.000 0.334 99 M C 1.230 177.246 176.300 -0.473 0.000 1.107 99 M CA -0.086 54.771 55.300 -0.739 0.000 0.988 99 M CB 1.290 32.935 32.600 -1.591 0.000 1.673 99 M HN 0.171 nan 8.290 nan 0.000 0.441 100 K N 1.916 122.114 120.400 -0.336 0.000 2.097 100 K HA -0.044 4.298 4.320 0.038 0.000 0.205 100 K C 1.988 178.444 176.600 -0.240 0.000 1.050 100 K CA 2.140 58.275 56.287 -0.253 0.000 0.938 100 K CB -1.529 30.860 32.500 -0.184 0.000 0.718 100 K HN 0.812 nan 8.250 nan 0.000 0.442 101 Q N -0.299 119.360 119.800 -0.235 0.000 2.173 101 Q HA -0.202 4.161 4.340 0.038 0.000 0.208 101 Q C 1.908 177.955 176.000 0.077 0.000 0.989 101 Q CA 2.025 57.773 55.803 -0.092 0.000 0.872 101 Q CB -1.146 27.553 28.738 -0.064 0.000 0.909 101 Q HN 0.935 nan 8.270 nan 0.000 0.420 102 W N 0.525 121.771 121.300 -0.089 0.000 3.345 102 W HA 0.266 4.950 4.660 0.040 0.000 0.282 102 W C 0.569 176.955 176.519 -0.222 0.000 1.302 102 W CA 0.046 57.353 57.345 -0.065 0.000 1.724 102 W CB 0.001 29.471 29.460 0.015 0.000 1.104 102 W HN 0.606 nan 8.180 nan 0.000 0.694 103 E N 0.255 120.246 120.200 -0.348 0.000 2.499 103 E HA 0.188 4.560 4.350 0.038 0.000 0.207 103 E C 0.198 176.326 176.600 -0.786 0.000 1.034 103 E CA -0.042 55.598 56.400 -1.266 0.000 1.098 103 E CB 0.373 29.195 29.700 -1.464 0.000 1.148 103 E HN 0.055 nan 8.360 nan 0.000 0.447 104 R N 0.779 121.145 120.500 -0.224 0.000 2.778 104 R HA 0.260 4.623 4.340 0.038 0.000 0.277 104 R C -0.797 175.587 176.300 0.140 0.000 0.977 104 R CA -0.839 55.248 56.100 -0.023 0.000 0.950 104 R CB 1.234 31.535 30.300 0.001 0.000 1.165 104 R HN -0.045 nan 8.270 nan 0.000 0.474 105 D N 1.790 122.287 120.400 0.162 0.000 2.350 105 D HA 0.292 4.955 4.640 0.038 0.000 0.249 105 D C -0.459 175.938 176.300 0.161 0.000 1.119 105 D CA 0.234 54.344 54.000 0.183 0.000 0.886 105 D CB 0.832 41.724 40.800 0.153 0.000 1.195 105 D HN 0.173 nan 8.370 nan 0.000 0.437 106 L N 1.082 122.429 121.223 0.207 0.000 2.401 106 L HA 0.377 4.740 4.340 0.038 0.000 0.266 106 L C 0.779 177.809 176.870 0.267 0.000 0.991 106 L CA -0.930 54.038 54.840 0.214 0.000 0.818 106 L CB 2.220 44.406 42.059 0.212 0.000 1.321 106 L HN 0.393 nan 8.230 nan 0.000 0.413 107 T N -1.425 113.254 114.554 0.208 0.000 2.754 107 T HA 0.162 4.534 4.350 0.038 0.000 0.286 107 T C 0.937 175.830 174.700 0.323 0.000 0.997 107 T CA -0.488 61.736 62.100 0.207 0.000 0.982 107 T CB 0.908 69.864 68.868 0.146 0.000 1.027 107 T HN 0.469 nan 8.240 nan 0.000 0.529 108 L N 0.383 121.789 121.223 0.305 0.000 2.012 108 L HA 0.048 4.411 4.340 0.038 0.000 0.210 108 L C 2.949 179.949 176.870 0.216 0.000 1.073 108 L CA 1.911 56.962 54.840 0.352 0.000 0.748 108 L CB -1.005 41.199 42.059 0.242 0.000 0.891 108 L HN 0.853 nan 8.230 nan 0.000 0.431 109 R N -0.765 119.828 120.500 0.155 0.000 2.083 109 R HA -0.136 4.227 4.340 0.038 0.000 0.237 109 R C 2.200 178.572 176.300 0.121 0.000 1.137 109 R CA 1.543 57.713 56.100 0.117 0.000 0.951 109 R CB -0.877 29.475 30.300 0.087 0.000 0.851 109 R HN 0.551 nan 8.270 nan 0.000 0.434 110 G N -0.115 108.765 108.800 0.133 0.000 2.446 110 G HA2 -0.308 3.675 3.960 0.038 0.000 0.217 110 G HA3 -0.308 3.675 3.960 0.038 0.000 0.217 110 G C 1.526 176.512 174.900 0.143 0.000 1.168 110 G CA 0.848 46.023 45.100 0.125 0.000 0.771 110 G HN 0.500 nan 8.290 nan 0.000 0.551 111 A N 0.570 123.492 122.820 0.170 0.000 1.933 111 A HA 0.045 4.387 4.320 0.038 0.000 0.218 111 A C 2.412 180.174 177.584 0.297 0.000 1.175 111 A CA 1.314 53.463 52.037 0.187 0.000 0.628 111 A CB -0.342 18.632 19.000 -0.044 0.000 0.814 111 A HN 0.401 nan 8.150 nan 0.000 0.444 112 I N -0.642 120.073 120.570 0.241 0.000 2.226 112 I HA -0.265 3.928 4.170 0.038 0.000 0.245 112 I C 2.502 178.641 176.117 0.037 0.000 1.100 112 I CA 1.322 62.692 61.300 0.117 0.000 1.374 112 I CB -0.238 37.823 38.000 0.102 0.000 1.057 112 I HN 0.421 nan 8.210 nan 0.000 0.413 113 Q N 0.178 120.021 119.800 0.072 0.000 2.408 113 Q HA 0.080 4.443 4.340 0.038 0.000 0.205 113 Q C 0.469 176.510 176.000 0.068 0.000 0.919 113 Q CA 0.412 56.251 55.803 0.060 0.000 0.932 113 Q CB 0.668 29.441 28.738 0.058 0.000 1.058 113 Q HN 0.476 nan 8.270 nan 0.000 0.517 114 V N -3.161 116.807 119.914 0.090 0.000 3.166 114 V HA 0.509 4.652 4.120 0.038 0.000 0.317 114 V C -0.022 176.159 176.094 0.144 0.000 1.136 114 V CA -1.216 61.148 62.300 0.106 0.000 1.035 114 V CB 1.761 33.650 31.823 0.111 0.000 1.110 114 V HN -0.060 nan 8.190 nan 0.000 0.450 115 S N 1.293 117.108 115.700 0.191 0.000 2.481 115 S HA 0.591 5.084 4.470 0.038 0.000 0.282 115 S C 0.284 175.140 174.600 0.426 0.000 1.243 115 S CA 0.248 58.639 58.200 0.318 0.000 1.078 115 S CB -0.271 63.162 63.200 0.388 0.000 0.916 115 S HN 2.073 nan 8.310 nan 0.000 0.495 116 A N 5.239 128.222 122.820 0.272 0.000 3.415 116 A HA 0.429 4.772 4.320 0.038 0.000 0.244 116 A C 0.862 178.380 177.584 -0.109 0.000 0.988 116 A CA -0.473 51.636 52.037 0.120 0.000 0.991 116 A CB -0.083 19.030 19.000 0.188 0.000 1.240 116 A HN 0.685 nan 8.150 nan 0.000 0.541 117 V N 0.906 120.476 119.914 -0.573 0.000 2.287 117 V HA -0.159 3.984 4.120 0.038 0.000 0.248 117 V C -0.202 175.645 176.094 -0.411 0.000 1.053 117 V CA 2.838 64.819 62.300 -0.532 0.000 1.027 117 V CB -1.056 30.241 31.823 -0.876 0.000 0.646 117 V HN 0.498 nan 8.190 nan 0.000 0.447 118 P HA -0.120 nan 4.420 nan 0.000 0.216 118 P C 1.927 179.128 177.300 -0.165 0.000 1.153 118 P CA 1.345 64.287 63.100 -0.264 0.000 0.858 118 P CB -0.113 31.483 31.700 -0.172 0.000 0.789 119 V N -1.477 118.304 119.914 -0.220 0.000 2.261 119 V HA -0.230 3.913 4.120 0.038 0.000 0.246 119 V C 2.163 177.970 176.094 -0.479 0.000 1.047 119 V CA 1.871 63.925 62.300 -0.410 0.000 1.015 119 V CB -1.356 30.032 31.823 -0.725 0.000 0.642 119 V HN -0.010 nan 8.190 nan 0.000 0.446 120 F N -0.083 119.732 119.950 -0.224 0.000 2.367 120 F HA -0.073 4.468 4.527 0.023 0.000 0.298 120 F C 2.567 178.349 175.800 -0.030 0.000 1.094 120 F CA 1.075 58.962 58.000 -0.189 0.000 1.409 120 F CB -0.412 38.439 39.000 -0.249 0.000 1.064 120 F HN 0.123 nan 8.300 nan 0.000 0.528 121 Q N -0.209 119.701 119.800 0.183 0.000 2.084 121 Q HA -0.272 4.091 4.340 0.038 0.000 0.202 121 Q C 2.158 178.232 176.000 0.123 0.000 0.978 121 Q CA 1.664 57.597 55.803 0.218 0.000 0.844 121 Q CB -0.294 28.504 28.738 0.100 0.000 0.898 121 Q HN 0.303 nan 8.270 nan 0.000 0.426 122 Q N 0.994 120.810 119.800 0.026 0.000 2.050 122 Q HA -0.143 4.219 4.340 0.038 0.000 0.202 122 Q C 1.784 177.796 176.000 0.021 0.000 0.980 122 Q CA 1.471 57.284 55.803 0.017 0.000 0.840 122 Q CB -0.214 28.517 28.738 -0.010 0.000 0.898 122 Q HN 0.401 nan 8.270 nan 0.000 0.424 123 I N 0.157 120.701 120.570 -0.043 0.000 2.151 123 I HA -0.349 3.844 4.170 0.038 0.000 0.243 123 I C 2.246 178.402 176.117 0.065 0.000 1.080 123 I CA 1.246 62.527 61.300 -0.032 0.000 1.339 123 I CB -0.592 37.312 38.000 -0.160 0.000 1.039 123 I HN 0.323 nan 8.210 nan 0.000 0.409 124 A N 0.835 123.740 122.820 0.142 0.000 1.902 124 A HA -0.210 4.133 4.320 0.038 0.000 0.217 124 A C 2.397 180.122 177.584 0.236 0.000 1.181 124 A CA 1.561 53.762 52.037 0.273 0.000 0.623 124 A CB -0.592 18.715 19.000 0.510 0.000 0.818 124 A HN 0.344 nan 8.150 nan 0.000 0.443 125 R N -0.323 120.284 120.500 0.179 0.000 2.081 125 R HA -0.138 4.225 4.340 0.038 0.000 0.235 125 R C 2.068 178.428 176.300 0.101 0.000 1.131 125 R CA 1.571 57.750 56.100 0.131 0.000 0.960 125 R CB -0.412 29.943 30.300 0.093 0.000 0.856 125 R HN 0.680 nan 8.270 nan 0.000 0.436 126 E N 0.403 120.653 120.200 0.084 0.000 2.106 126 E HA -0.128 4.245 4.350 0.038 0.000 0.192 126 E C 2.114 178.758 176.600 0.073 0.000 0.984 126 E CA 1.119 57.559 56.400 0.066 0.000 0.806 126 E CB 0.017 29.747 29.700 0.050 0.000 0.750 126 E HN 0.086 nan 8.360 nan 0.000 0.458 127 V N 0.417 120.385 119.914 0.090 0.000 2.261 127 V HA -0.134 4.009 4.120 0.038 0.000 0.246 127 V C 1.221 177.380 176.094 0.109 0.000 1.047 127 V CA 1.493 63.852 62.300 0.098 0.000 1.015 127 V CB -1.103 30.790 31.823 0.117 0.000 0.642 127 V HN 0.554 nan 8.190 nan 0.000 0.446 128 G N -0.846 108.032 108.800 0.129 0.000 2.699 128 G HA2 -0.172 3.810 3.960 0.038 0.000 0.686 128 G HA3 -0.172 3.810 3.960 0.038 0.000 0.686 128 G C 0.128 175.091 174.900 0.104 0.000 1.301 128 G CA 0.106 45.271 45.100 0.108 0.000 0.816 128 G HN 0.296 nan 8.290 nan 0.000 0.595 129 E N -0.626 119.615 120.200 0.069 0.000 2.038 129 E HA -0.133 4.240 4.350 0.038 0.000 0.195 129 E C 2.728 179.334 176.600 0.011 0.000 1.000 129 E CA 1.741 58.158 56.400 0.028 0.000 0.803 129 E CB -0.110 29.593 29.700 0.004 0.000 0.750 129 E HN 0.408 nan 8.360 nan 0.000 0.448 130 V N 1.171 121.095 119.914 0.016 0.000 2.295 130 V HA -0.257 3.886 4.120 0.038 0.000 0.246 130 V C 2.283 178.384 176.094 0.011 0.000 1.049 130 V CA 1.827 64.127 62.300 0.001 0.000 1.024 130 V CB -0.473 31.350 31.823 0.001 0.000 0.648 130 V HN 0.202 nan 8.190 nan 0.000 0.447 131 R N -0.888 119.646 120.500 0.057 0.000 2.075 131 R HA -0.153 4.210 4.340 0.038 0.000 0.232 131 R C 2.270 178.681 176.300 0.184 0.000 1.126 131 R CA 1.760 57.932 56.100 0.121 0.000 0.963 131 R CB -0.461 29.944 30.300 0.175 0.000 0.858 131 R HN 0.388 nan 8.270 nan 0.000 0.435 132 M N 1.152 120.840 119.600 0.147 0.000 2.080 132 M HA -0.226 4.277 4.480 0.038 0.000 0.260 132 M C 2.242 178.581 176.300 0.065 0.000 1.068 132 M CA 1.824 57.218 55.300 0.156 0.000 1.109 132 M CB -0.280 32.430 32.600 0.184 0.000 1.342 132 M HN -0.067 nan 8.290 nan 0.000 0.405 133 Q N 0.287 120.079 119.800 -0.013 0.000 2.061 133 Q HA -0.231 4.131 4.340 0.038 0.000 0.204 133 Q C 2.066 178.023 176.000 -0.071 0.000 0.984 133 Q CA 2.474 58.241 55.803 -0.059 0.000 0.846 133 Q CB -0.429 28.266 28.738 -0.072 0.000 0.902 133 Q HN 0.624 nan 8.270 nan 0.000 0.421 134 K N -1.213 119.129 120.400 -0.097 0.000 2.009 134 K HA -0.224 4.119 4.320 0.038 0.000 0.210 134 K C 1.882 178.295 176.600 -0.311 0.000 1.049 134 K CA 1.741 57.904 56.287 -0.207 0.000 0.929 134 K CB -0.348 31.982 32.500 -0.284 0.000 0.714 134 K HN 0.302 nan 8.250 nan 0.000 0.440 135 Y N 1.068 121.211 120.300 -0.262 0.000 2.242 135 Y HA -0.108 4.473 4.550 0.052 0.000 0.291 135 Y C 2.076 177.550 175.900 -0.710 0.000 1.137 135 Y CA 1.075 58.824 58.100 -0.586 0.000 1.181 135 Y CB -0.080 37.996 38.460 -0.640 0.000 0.989 135 Y HN 0.025 nan 8.280 nan 0.000 0.527 136 L N -0.052 121.066 121.223 -0.176 0.000 2.141 136 L HA -0.232 4.131 4.340 0.038 0.000 0.209 136 L C 2.460 179.363 176.870 0.054 0.000 1.094 136 L CA 1.475 56.312 54.840 -0.004 0.000 0.763 136 L CB -0.497 41.631 42.059 0.116 0.000 0.908 136 L HN 0.185 nan 8.230 nan 0.000 0.437 137 K N 0.919 121.307 120.400 -0.020 0.000 2.026 137 K HA -0.198 4.144 4.320 0.038 0.000 0.208 137 K C 2.124 178.737 176.600 0.023 0.000 1.048 137 K CA 1.415 57.703 56.287 0.001 0.000 0.929 137 K CB 0.083 32.558 32.500 -0.041 0.000 0.713 137 K HN 0.174 nan 8.250 nan 0.000 0.439 138 K N -0.407 119.961 120.400 -0.052 0.000 2.097 138 K HA -0.111 4.232 4.320 0.038 0.000 0.206 138 K C 1.720 178.494 176.600 0.290 0.000 1.049 138 K CA 1.174 57.482 56.287 0.035 0.000 0.933 138 K CB -0.081 32.376 32.500 -0.072 0.000 0.717 138 K HN 0.140 nan 8.250 nan 0.000 0.442 139 F N 1.081 121.148 119.950 0.195 0.000 2.811 139 F HA 0.113 4.678 4.527 0.064 0.000 0.301 139 F C 0.692 176.652 175.800 0.267 0.000 1.151 139 F CA -0.330 57.843 58.000 0.288 0.000 1.412 139 F CB -0.685 38.550 39.000 0.392 0.000 1.113 139 F HN -0.201 nan 8.300 nan 0.000 0.579 140 S N -0.100 115.803 115.700 0.338 0.000 3.628 140 S HA -0.300 4.193 4.470 0.038 0.000 0.373 140 S C -0.173 174.561 174.600 0.223 0.000 0.968 140 S CA 0.116 58.447 58.200 0.220 0.000 1.215 140 S CB -2.423 60.874 63.200 0.161 0.000 0.912 140 S HN 0.485 nan 8.310 nan 0.000 0.495 141 Y N 2.186 122.563 120.300 0.128 0.000 2.650 141 Y HA 0.453 5.025 4.550 0.037 0.000 0.343 141 Y C 1.149 177.085 175.900 0.061 0.000 1.078 141 Y CA 1.035 59.168 58.100 0.055 0.000 1.356 141 Y CB -0.206 38.287 38.460 0.056 0.000 1.204 141 Y HN 0.680 nan 8.280 nan 0.000 0.508 142 G N 4.617 113.315 108.800 -0.168 0.000 2.566 142 G HA2 -0.460 3.522 3.960 0.038 0.000 0.280 142 G HA3 -0.460 3.522 3.960 0.038 0.000 0.280 142 G C 0.779 175.689 174.900 0.018 0.000 1.225 142 G CA 0.495 45.537 45.100 -0.096 0.000 0.966 142 G HN 0.876 nan 8.290 nan 0.000 0.560 143 N N 0.919 119.643 118.700 0.040 0.000 2.515 143 N HA 0.010 4.773 4.740 0.038 0.000 0.185 143 N C 1.213 176.754 175.510 0.052 0.000 1.109 143 N CA 1.554 54.627 53.050 0.038 0.000 0.903 143 N CB -0.141 38.362 38.487 0.028 0.000 0.969 143 N HN 1.075 nan 8.380 nan 0.000 0.450 144 Q N -1.662 118.195 119.800 0.096 0.000 2.489 144 Q HA -0.198 4.165 4.340 0.038 0.000 0.259 144 Q C -0.988 175.020 176.000 0.013 0.000 0.934 144 Q CA 0.656 56.512 55.803 0.088 0.000 1.131 144 Q CB -2.003 26.773 28.738 0.062 0.000 1.472 144 Q HN 0.446 nan 8.270 nan 0.000 0.560 145 N N 1.318 120.024 118.700 0.011 0.000 2.485 145 N HA 0.269 5.032 4.740 0.038 0.000 0.243 145 N C 0.259 175.698 175.510 -0.118 0.000 0.987 145 N CA -0.291 52.733 53.050 -0.043 0.000 0.940 145 N CB 0.590 39.071 38.487 -0.010 0.000 1.122 145 N HN 0.445 nan 8.380 nan 0.000 0.509 146 I N 0.089 120.489 120.570 -0.283 0.000 3.891 146 I HA 0.328 4.521 4.170 0.038 0.000 0.331 146 I C 0.016 175.917 176.117 -0.360 0.000 1.406 146 I CA -0.523 60.371 61.300 -0.677 0.000 1.139 146 I CB 0.031 37.330 38.000 -1.169 0.000 1.056 146 I HN 0.052 nan 8.210 nan 0.000 0.399 147 S N 1.758 117.369 115.700 -0.148 0.000 2.573 147 S HA 0.468 4.960 4.470 0.038 0.000 0.277 147 S C 1.213 175.809 174.600 -0.007 0.000 1.346 147 S CA 0.646 58.807 58.200 -0.065 0.000 1.034 147 S CB 1.024 64.198 63.200 -0.044 0.000 0.879 147 S HN 0.831 nan 8.310 nan 0.000 0.528 148 G N 0.218 109.014 108.800 -0.007 0.000 2.205 148 G HA2 0.315 4.298 3.960 0.038 0.000 0.180 148 G HA3 0.315 4.298 3.960 0.038 0.000 0.180 148 G C 0.367 175.250 174.900 -0.029 0.000 1.004 148 G CA -0.217 44.874 45.100 -0.015 0.000 0.670 148 G HN 1.746 nan 8.290 nan 0.000 0.496 149 G N -1.165 107.638 108.800 0.005 0.000 3.187 149 G HA2 0.262 4.245 3.960 0.038 0.000 0.682 149 G HA3 0.262 4.245 3.960 0.038 0.000 0.682 149 G C 0.402 175.346 174.900 0.073 0.000 1.266 149 G CA -0.035 45.064 45.100 -0.001 0.000 0.902 149 G HN 1.320 nan 8.290 nan 0.000 0.589 150 I N 0.956 121.597 120.570 0.119 0.000 2.454 150 I HA -0.025 4.167 4.170 0.038 0.000 0.254 150 I C 1.971 178.224 176.117 0.226 0.000 1.156 150 I CA 2.379 63.843 61.300 0.272 0.000 1.433 150 I CB 0.062 38.178 38.000 0.193 0.000 1.082 150 I HN 0.631 nan 8.210 nan 0.000 0.432 151 D N -0.216 120.178 120.400 -0.011 0.000 2.388 151 D HA 0.010 4.673 4.640 0.038 0.000 0.221 151 D C 0.916 176.819 176.300 -0.661 0.000 1.133 151 D CA 0.080 54.012 54.000 -0.114 0.000 0.831 151 D CB -0.409 40.403 40.800 0.020 0.000 0.962 151 D HN 0.610 nan 8.370 nan 0.000 0.502 152 K N -0.478 119.327 120.400 -0.991 0.000 2.617 152 K HA 0.081 4.424 4.320 0.038 0.000 0.184 152 K C 0.567 176.442 176.600 -1.208 0.000 1.295 152 K CA -0.467 55.067 56.287 -1.255 0.000 1.112 152 K CB -1.072 31.087 32.500 -0.568 0.000 1.069 152 K HN 0.036 nan 8.250 nan 0.000 0.570 153 F N 0.997 120.403 119.950 -0.906 0.000 2.293 153 F HA 0.072 4.618 4.527 0.031 0.000 0.300 153 F C 1.638 177.205 175.800 -0.389 0.000 1.086 153 F CA 0.265 57.986 58.000 -0.464 0.000 1.375 153 F CB -0.826 38.029 39.000 -0.242 0.000 1.045 153 F HN 0.202 nan 8.300 nan 0.000 0.516 154 W N 0.026 120.925 121.300 -0.668 0.000 2.800 154 W HA 0.252 4.969 4.660 0.095 0.000 0.249 154 W C 1.277 177.687 176.519 -0.183 0.000 1.294 154 W CA 0.266 57.323 57.345 -0.479 0.000 1.402 154 W CB -0.669 28.209 29.460 -0.971 0.000 1.126 154 W HN 0.162 nan 8.180 nan 0.000 0.652 155 L N 0.034 120.992 121.223 -0.441 0.000 2.600 155 L HA 0.340 4.703 4.340 0.038 0.000 0.213 155 L C 1.680 178.462 176.870 -0.146 0.000 1.045 155 L CA 1.407 56.140 54.840 -0.178 0.000 0.863 155 L CB -0.164 41.745 42.059 -0.251 0.000 1.189 155 L HN -0.057 nan 8.230 nan 0.000 0.484 156 E N -0.925 119.133 120.200 -0.236 0.000 2.601 156 E HA 0.296 4.669 4.350 0.038 0.000 0.219 156 E C 0.720 177.260 176.600 -0.101 0.000 0.964 156 E CA 0.348 56.664 56.400 -0.140 0.000 1.050 156 E CB 0.925 30.533 29.700 -0.154 0.000 1.068 156 E HN 0.493 nan 8.360 nan 0.000 0.496 157 G N 0.603 109.341 108.800 -0.104 0.000 2.849 157 G HA2 0.041 4.024 3.960 0.038 0.000 0.174 157 G HA3 0.041 4.024 3.960 0.038 0.000 0.174 157 G C 0.588 175.499 174.900 0.017 0.000 1.370 157 G CA -0.149 44.932 45.100 -0.033 0.000 1.040 157 G HN -0.083 nan 8.290 nan 0.000 0.582 158 Q N -0.839 118.986 119.800 0.043 0.000 2.282 158 Q HA 0.171 4.534 4.340 0.038 0.000 0.206 158 Q C 0.216 176.258 176.000 0.070 0.000 0.878 158 Q CA -0.478 55.348 55.803 0.039 0.000 0.944 158 Q CB 0.583 29.328 28.738 0.012 0.000 1.100 158 Q HN 0.235 nan 8.270 nan 0.000 0.509 159 L N 2.495 123.794 121.223 0.128 0.000 2.416 159 L HA 0.117 4.480 4.340 0.038 0.000 0.272 159 L C -0.460 176.513 176.870 0.171 0.000 1.161 159 L CA 0.670 55.615 54.840 0.176 0.000 0.845 159 L CB 0.304 42.544 42.059 0.301 0.000 1.119 159 L HN -0.086 nan 8.230 nan 0.000 0.464 160 R N 6.213 126.802 120.500 0.148 0.000 2.673 160 R HA 0.615 4.978 4.340 0.038 0.000 0.281 160 R C -1.381 174.980 176.300 0.101 0.000 0.991 160 R CA -0.685 55.498 56.100 0.138 0.000 0.896 160 R CB 1.909 32.246 30.300 0.063 0.000 1.201 160 R HN 0.790 nan 8.270 nan 0.000 0.457 161 I N 0.487 121.144 120.570 0.145 0.000 2.827 161 I HA 0.325 4.518 4.170 0.038 0.000 0.298 161 I C -0.254 176.013 176.117 0.250 0.000 1.235 161 I CA -0.381 60.939 61.300 0.033 0.000 1.021 161 I CB 2.388 40.214 38.000 -0.290 0.000 1.259 161 I HN 0.817 nan 8.210 nan 0.000 0.427 162 S N 4.994 120.799 115.700 0.175 0.000 2.693 162 S HA 0.608 5.101 4.470 0.038 0.000 0.276 162 S C 1.026 175.856 174.600 0.384 0.000 1.192 162 S CA 0.027 58.403 58.200 0.293 0.000 0.994 162 S CB 1.741 65.026 63.200 0.142 0.000 1.012 162 S HN 0.831 nan 8.310 nan 0.000 0.550 163 A N 1.019 124.095 122.820 0.427 0.000 1.902 163 A HA 0.006 4.349 4.320 0.038 0.000 0.217 163 A C 2.149 179.866 177.584 0.221 0.000 1.181 163 A CA 1.712 53.992 52.037 0.406 0.000 0.623 163 A CB -1.444 17.741 19.000 0.309 0.000 0.818 163 A HN 0.802 nan 8.150 nan 0.000 0.443 164 V N 1.095 121.100 119.914 0.152 0.000 2.287 164 V HA -0.274 3.869 4.120 0.038 0.000 0.248 164 V C 2.536 178.667 176.094 0.061 0.000 1.053 164 V CA 2.269 64.623 62.300 0.090 0.000 1.027 164 V CB -0.971 30.892 31.823 0.066 0.000 0.646 164 V HN 0.690 nan 8.190 nan 0.000 0.447 165 N N -0.293 118.438 118.700 0.051 0.000 2.166 165 N HA -0.169 4.594 4.740 0.038 0.000 0.186 165 N C 1.940 177.452 175.510 0.002 0.000 1.019 165 N CA 1.330 54.382 53.050 0.004 0.000 0.856 165 N CB -0.163 38.293 38.487 -0.051 0.000 0.993 165 N HN 0.501 nan 8.380 nan 0.000 0.426 166 Q N 0.159 119.963 119.800 0.006 0.000 2.061 166 Q HA -0.093 4.270 4.340 0.038 0.000 0.204 166 Q C 2.150 178.207 176.000 0.095 0.000 0.984 166 Q CA 1.155 56.976 55.803 0.030 0.000 0.846 166 Q CB -0.454 28.282 28.738 -0.003 0.000 0.902 166 Q HN 0.256 nan 8.270 nan 0.000 0.421 167 V N 1.505 121.457 119.914 0.063 0.000 2.343 167 V HA -0.257 3.886 4.120 0.038 0.000 0.247 167 V C 2.100 178.123 176.094 -0.118 0.000 1.051 167 V CA 1.942 64.244 62.300 0.004 0.000 1.036 167 V CB -0.524 31.319 31.823 0.033 0.000 0.654 167 V HN 0.383 nan 8.190 nan 0.000 0.451 168 E N -0.584 119.578 120.200 -0.063 0.000 2.051 168 E HA -0.251 4.122 4.350 0.038 0.000 0.192 168 E C 2.041 178.596 176.600 -0.075 0.000 0.991 168 E CA 1.668 58.009 56.400 -0.098 0.000 0.799 168 E CB -0.276 29.408 29.700 -0.026 0.000 0.748 168 E HN 0.629 nan 8.360 nan 0.000 0.449 169 F N 1.423 121.306 119.950 -0.111 0.000 2.134 169 F HA -0.158 4.270 4.527 -0.165 0.000 0.299 169 F C 1.856 177.589 175.800 -0.111 0.000 1.097 169 F CA 1.290 59.244 58.000 -0.076 0.000 1.264 169 F CB -0.118 38.887 39.000 0.009 0.000 1.001 169 F HN -0.093 nan 8.300 nan 0.000 0.479 170 L N 0.141 121.268 121.223 -0.159 0.000 2.093 170 L HA -0.177 4.186 4.340 0.038 0.000 0.208 170 L C 2.543 179.164 176.870 -0.416 0.000 1.085 170 L CA 1.753 56.498 54.840 -0.159 0.000 0.755 170 L CB -0.869 41.312 42.059 0.202 0.000 0.904 170 L HN 0.266 nan 8.230 nan 0.000 0.435 171 E N 0.139 119.942 120.200 -0.661 0.000 2.058 171 E HA -0.219 4.154 4.350 0.038 0.000 0.194 171 E C 2.203 178.493 176.600 -0.516 0.000 0.997 171 E CA 1.655 57.462 56.400 -0.988 0.000 0.801 171 E CB 0.093 29.109 29.700 -1.140 0.000 0.746 171 E HN 0.366 nan 8.360 nan 0.000 0.450 172 S N 0.813 116.265 115.700 -0.413 0.000 2.370 172 S HA -0.186 4.306 4.470 0.038 0.000 0.226 172 S C 1.853 176.233 174.600 -0.367 0.000 1.033 172 S CA 1.177 59.182 58.200 -0.325 0.000 1.011 172 S CB -0.387 62.655 63.200 -0.263 0.000 0.852 172 S HN 0.305 nan 8.310 nan 0.000 0.457 173 L N 0.778 121.706 121.223 -0.491 0.000 2.017 173 L HA -0.090 4.273 4.340 0.038 0.000 0.208 173 L C 2.017 178.683 176.870 -0.339 0.000 1.073 173 L CA 1.793 56.378 54.840 -0.424 0.000 0.745 173 L CB -1.007 40.791 42.059 -0.435 0.000 0.894 173 L HN 0.345 nan 8.230 nan 0.000 0.432 174 Y N -0.488 119.419 120.300 -0.655 0.000 2.114 174 Y HA -0.248 4.317 4.550 0.025 0.000 0.282 174 Y C 2.045 177.698 175.900 -0.411 0.000 1.165 174 Y CA 1.855 59.501 58.100 -0.758 0.000 1.148 174 Y CB -0.208 37.677 38.460 -0.959 0.000 0.972 174 Y HN 0.199 nan 8.280 nan 0.000 0.504 175 L N 1.335 122.370 121.223 -0.314 0.000 2.599 175 L HA -0.018 4.345 4.340 0.038 0.000 0.230 175 L C 0.313 177.041 176.870 -0.237 0.000 1.141 175 L CA 0.674 55.349 54.840 -0.275 0.000 0.877 175 L CB -1.250 40.716 42.059 -0.155 0.000 1.009 175 L HN 0.364 nan 8.230 nan 0.000 0.447 176 N N -0.383 118.174 118.700 -0.239 0.000 2.747 176 N HA -0.246 4.517 4.740 0.038 0.000 0.249 176 N C 0.849 176.278 175.510 -0.136 0.000 1.107 176 N CA 0.692 53.635 53.050 -0.177 0.000 0.707 176 N CB -1.055 37.343 38.487 -0.149 0.000 1.054 176 N HN 0.423 nan 8.380 nan 0.000 0.555 177 K N 0.066 120.376 120.400 -0.150 0.000 2.358 177 K HA 0.248 4.590 4.320 0.038 0.000 0.197 177 K C 0.928 177.484 176.600 -0.074 0.000 1.025 177 K CA -0.031 56.195 56.287 -0.101 0.000 1.104 177 K CB 0.516 32.953 32.500 -0.104 0.000 0.855 177 K HN 0.197 nan 8.250 nan 0.000 0.531 178 L N 0.990 122.137 121.223 -0.125 0.000 2.482 178 L HA -0.007 4.355 4.340 0.038 0.000 0.273 178 L C 0.947 177.872 176.870 0.091 0.000 1.228 178 L CA -0.039 54.756 54.840 -0.075 0.000 0.827 178 L CB 0.585 42.442 42.059 -0.336 0.000 1.099 178 L HN -0.024 nan 8.230 nan 0.000 0.494 179 S N 1.473 117.351 115.700 0.296 0.000 4.120 179 S HA 0.497 4.990 4.470 0.038 0.000 0.215 179 S C -0.219 174.620 174.600 0.399 0.000 1.347 179 S CA -0.216 58.167 58.200 0.305 0.000 0.889 179 S CB -0.886 62.482 63.200 0.280 0.000 1.585 179 S HN 0.622 nan 8.310 nan 0.000 0.447 180 A N 2.078 125.044 122.820 0.242 0.000 2.608 180 A HA 0.665 5.008 4.320 0.038 0.000 0.292 180 A C -0.011 177.626 177.584 0.088 0.000 1.066 180 A CA -0.679 51.479 52.037 0.201 0.000 0.676 180 A CB 0.533 19.645 19.000 0.186 0.000 1.277 180 A HN 0.892 nan 8.150 nan 0.000 0.413 181 S N 0.538 116.277 115.700 0.065 0.000 2.566 181 S HA 0.138 4.631 4.470 0.038 0.000 0.280 181 S C 1.003 175.603 174.600 -0.001 0.000 1.343 181 S CA 0.672 58.889 58.200 0.027 0.000 1.036 181 S CB 0.761 63.973 63.200 0.020 0.000 0.866 181 S HN 0.978 nan 8.310 nan 0.000 0.526 182 K N 1.158 121.549 120.400 -0.015 0.000 2.097 182 K HA -0.190 4.153 4.320 0.038 0.000 0.206 182 K C 2.144 178.724 176.600 -0.034 0.000 1.049 182 K CA 1.644 57.908 56.287 -0.037 0.000 0.933 182 K CB -0.333 32.141 32.500 -0.043 0.000 0.717 182 K HN 0.862 nan 8.250 nan 0.000 0.442 183 E N 0.449 120.635 120.200 -0.022 0.000 2.065 183 E HA -0.272 4.101 4.350 0.038 0.000 0.201 183 E C 1.596 178.182 176.600 -0.024 0.000 1.016 183 E CA 1.798 58.185 56.400 -0.022 0.000 0.818 183 E CB -0.036 29.654 29.700 -0.017 0.000 0.749 183 E HN 0.356 nan 8.360 nan 0.000 0.453 184 N N 0.299 118.987 118.700 -0.019 0.000 2.188 184 N HA -0.141 4.622 4.740 0.038 0.000 0.184 184 N C 1.831 177.326 175.510 -0.025 0.000 1.018 184 N CA 1.106 54.144 53.050 -0.020 0.000 0.858 184 N CB -0.226 38.254 38.487 -0.011 0.000 0.989 184 N HN 0.354 nan 8.380 nan 0.000 0.426 185 Q N 0.419 120.196 119.800 -0.038 0.000 2.084 185 Q HA -0.021 4.342 4.340 0.038 0.000 0.202 185 Q C 2.139 178.123 176.000 -0.028 0.000 0.978 185 Q CA 0.894 56.662 55.803 -0.059 0.000 0.844 185 Q CB -0.157 28.523 28.738 -0.097 0.000 0.898 185 Q HN 0.347 nan 8.270 nan 0.000 0.426 186 L N 0.214 121.422 121.223 -0.025 0.000 2.093 186 L HA -0.186 4.177 4.340 0.038 0.000 0.208 186 L C 2.291 179.174 176.870 0.021 0.000 1.085 186 L CA 0.866 55.706 54.840 -0.000 0.000 0.755 186 L CB -0.344 41.707 42.059 -0.013 0.000 0.904 186 L HN 0.242 nan 8.230 nan 0.000 0.435 187 I N -0.914 119.656 120.570 0.000 0.000 2.163 187 I HA -0.283 3.910 4.170 0.038 0.000 0.243 187 I C 2.409 178.540 176.117 0.024 0.000 1.085 187 I CA 1.214 62.511 61.300 -0.004 0.000 1.347 187 I CB -0.284 37.698 38.000 -0.031 0.000 1.044 187 I HN 0.005 nan 8.210 nan 0.000 0.408 188 V N 0.694 120.623 119.914 0.025 0.000 2.427 188 V HA -0.256 3.887 4.120 0.038 0.000 0.248 188 V C 2.398 178.539 176.094 0.079 0.000 1.051 188 V CA 1.683 64.007 62.300 0.040 0.000 1.048 188 V CB -0.680 31.153 31.823 0.017 0.000 0.666 188 V HN 0.372 nan 8.190 nan 0.000 0.456 189 K N -0.060 120.409 120.400 0.116 0.000 2.032 189 K HA -0.250 4.092 4.320 0.038 0.000 0.209 189 K C 2.248 179.010 176.600 0.269 0.000 1.048 189 K CA 1.867 58.297 56.287 0.238 0.000 0.927 189 K CB -0.197 32.446 32.500 0.239 0.000 0.712 189 K HN 0.517 nan 8.250 nan 0.000 0.441 190 E N 0.548 120.846 120.200 0.164 0.000 2.110 190 E HA -0.174 4.199 4.350 0.038 0.000 0.193 190 E C 1.779 178.404 176.600 0.041 0.000 0.988 190 E CA 0.890 57.350 56.400 0.100 0.000 0.804 190 E CB -0.010 29.733 29.700 0.072 0.000 0.745 190 E HN 0.328 nan 8.360 nan 0.000 0.458 191 A N 0.475 123.325 122.820 0.051 0.000 2.125 191 A HA -0.092 4.251 4.320 0.038 0.000 0.219 191 A C 1.906 179.498 177.584 0.013 0.000 1.156 191 A CA 0.778 52.839 52.037 0.040 0.000 0.671 191 A CB -0.268 18.769 19.000 0.061 0.000 0.794 191 A HN 0.290 nan 8.150 nan 0.000 0.459 192 L N -0.200 121.022 121.223 -0.002 0.000 2.607 192 L HA 0.105 4.468 4.340 0.038 0.000 0.228 192 L C 0.006 176.755 176.870 -0.201 0.000 1.123 192 L CA -0.392 54.410 54.840 -0.065 0.000 0.890 192 L CB 0.219 42.240 42.059 -0.064 0.000 1.103 192 L HN 0.027 nan 8.230 nan 0.000 0.468 193 V N 1.034 120.778 119.914 -0.283 0.000 2.529 193 V HA -0.045 4.098 4.120 0.038 0.000 0.292 193 V C 1.429 177.418 176.094 -0.176 0.000 1.028 193 V CA 1.160 63.212 62.300 -0.412 0.000 1.074 193 V CB 0.850 32.469 31.823 -0.341 0.000 0.958 193 V HN 0.487 nan 8.190 nan 0.000 0.481 194 T N 0.573 115.047 114.554 -0.132 0.000 2.954 194 T HA 0.297 4.670 4.350 0.038 0.000 0.252 194 T C 0.300 175.015 174.700 0.023 0.000 0.983 194 T CA -0.239 61.856 62.100 -0.009 0.000 0.941 194 T CB 0.649 69.566 68.868 0.082 0.000 1.141 194 T HN 0.522 nan 8.240 nan 0.000 0.500 195 E N 0.850 121.061 120.200 0.017 0.000 2.314 195 E HA 0.759 5.132 4.350 0.038 0.000 0.272 195 E C -1.506 175.134 176.600 0.066 0.000 0.884 195 E CA -0.781 55.663 56.400 0.074 0.000 0.753 195 E CB 2.294 32.096 29.700 0.169 0.000 1.213 195 E HN 0.383 nan 8.360 nan 0.000 0.432 196 A N 0.920 123.789 122.820 0.080 0.000 2.429 196 A HA 0.817 5.160 4.320 0.038 0.000 0.289 196 A C -1.187 176.453 177.584 0.093 0.000 1.043 196 A CA -0.136 51.948 52.037 0.078 0.000 0.722 196 A CB 1.315 20.336 19.000 0.034 0.000 1.243 196 A HN 0.601 nan 8.150 nan 0.000 0.415 197 A N 3.000 125.898 122.820 0.130 0.000 2.532 197 A HA 0.929 5.272 4.320 0.038 0.000 0.290 197 A C -2.324 175.326 177.584 0.109 0.000 1.143 197 A CA -1.509 50.592 52.037 0.106 0.000 0.728 197 A CB 0.421 19.489 19.000 0.113 0.000 1.317 197 A HN 0.411 nan 8.150 nan 0.000 0.414 198 P HA -0.101 nan 4.420 nan 0.000 0.216 198 P C 0.324 177.680 177.300 0.093 0.000 1.153 198 P CA 1.571 64.716 63.100 0.074 0.000 0.858 198 P CB 0.272 32.005 31.700 0.056 0.000 0.789 199 E N -3.142 117.131 120.200 0.121 0.000 2.869 199 E HA 0.195 4.567 4.350 0.038 0.000 0.207 199 E C -0.843 175.886 176.600 0.216 0.000 0.986 199 E CA -0.257 56.225 56.400 0.136 0.000 1.131 199 E CB 0.193 29.962 29.700 0.115 0.000 1.098 199 E HN 0.218 nan 8.360 nan 0.000 0.459 200 Y N 0.843 121.180 120.300 0.060 0.000 2.330 200 Y HA 0.393 4.967 4.550 0.041 0.000 0.324 200 Y C -1.890 174.052 175.900 0.069 0.000 1.093 200 Y CA -1.175 56.965 58.100 0.067 0.000 1.103 200 Y CB 1.179 39.666 38.460 0.045 0.000 1.183 200 Y HN 0.036 nan 8.280 nan 0.000 0.433 201 L N 6.697 127.854 121.223 -0.109 0.000 2.409 201 L HA 0.789 5.152 4.340 0.038 0.000 0.272 201 L C -1.773 175.040 176.870 -0.095 0.000 0.980 201 L CA -0.731 54.099 54.840 -0.016 0.000 0.826 201 L CB 1.937 44.048 42.059 0.088 0.000 1.268 201 L HN 0.391 nan 8.230 nan 0.000 0.407 202 V N 4.321 124.184 119.914 -0.085 0.000 2.417 202 V HA 0.430 4.573 4.120 0.038 0.000 0.291 202 V C -0.827 175.103 176.094 -0.274 0.000 1.024 202 V CA -0.602 61.635 62.300 -0.105 0.000 0.861 202 V CB 1.331 33.175 31.823 0.034 0.000 0.985 202 V HN 0.700 nan 8.190 nan 0.000 0.436 203 H N 2.471 121.228 119.070 -0.521 0.000 2.519 203 H HA 0.734 5.305 4.556 0.024 0.000 0.316 203 H C 0.192 175.123 175.328 -0.662 0.000 1.065 203 H CA -0.006 55.606 56.048 -0.727 0.000 1.264 203 H CB 1.520 30.388 29.762 -1.490 0.000 1.413 203 H HN 0.824 nan 8.280 nan 0.000 0.465 204 S N 2.277 117.803 115.700 -0.290 0.000 2.596 204 S HA 0.738 5.231 4.470 0.038 0.000 0.270 204 S C -1.199 173.368 174.600 -0.054 0.000 1.155 204 S CA -1.124 56.932 58.200 -0.241 0.000 0.827 204 S CB 2.672 65.823 63.200 -0.082 0.000 1.130 204 S HN 0.414 nan 8.310 nan 0.000 0.467 205 K N 1.259 121.663 120.400 0.007 0.000 2.565 205 K HA 0.525 4.867 4.320 0.038 0.000 0.251 205 K C -0.560 176.244 176.600 0.339 0.000 0.956 205 K CA -0.049 56.316 56.287 0.130 0.000 0.809 205 K CB 1.735 34.243 32.500 0.015 0.000 1.267 205 K HN 1.012 nan 8.250 nan 0.000 0.438 206 T N 0.052 114.836 114.554 0.383 0.000 2.882 206 T HA 0.783 5.155 4.350 0.038 0.000 0.287 206 T C 0.463 175.360 174.700 0.329 0.000 1.014 206 T CA -0.420 61.935 62.100 0.425 0.000 1.049 206 T CB 1.456 70.479 68.868 0.258 0.000 1.001 206 T HN 0.585 nan 8.240 nan 0.000 0.525 207 G N 0.215 109.282 108.800 0.445 0.000 2.659 207 G HA2 0.626 4.609 3.960 0.038 0.000 0.296 207 G HA3 0.626 4.609 3.960 0.038 0.000 0.296 207 G C -2.067 173.189 174.900 0.594 0.000 1.369 207 G CA -0.809 44.566 45.100 0.458 0.000 0.937 207 G HN 0.743 nan 8.290 nan 0.000 0.485 208 F N 1.393 121.526 119.950 0.304 0.000 2.639 208 F HA 0.449 4.995 4.527 0.032 0.000 0.326 208 F C 0.673 176.597 175.800 0.207 0.000 1.150 208 F CA -0.972 57.168 58.000 0.233 0.000 1.057 208 F CB 1.854 40.953 39.000 0.165 0.000 1.300 208 F HN 0.548 nan 8.300 nan 0.000 0.486 209 S N 2.915 118.523 115.700 -0.152 0.000 2.517 209 S HA 0.650 5.142 4.470 0.038 0.000 0.214 209 S C 0.709 175.006 174.600 -0.506 0.000 0.991 209 S CA 0.276 58.355 58.200 -0.200 0.000 0.906 209 S CB -0.134 63.059 63.200 -0.011 0.000 0.789 209 S HN 2.030 nan 8.310 nan 0.000 0.513 210 G N 0.215 108.289 108.800 -1.210 0.000 2.428 210 G HA2 0.136 4.119 3.960 0.038 0.000 0.681 210 G HA3 0.136 4.119 3.960 0.038 0.000 0.681 210 G C -1.063 173.603 174.900 -0.390 0.000 1.340 210 G CA -0.644 43.920 45.100 -0.893 0.000 0.915 210 G HN 0.595 nan 8.290 nan 0.000 0.645 211 V N 1.429 121.321 119.914 -0.037 0.000 2.508 211 V HA 0.611 4.753 4.120 0.038 0.000 0.281 211 V C 1.428 177.550 176.094 0.047 0.000 1.041 211 V CA 1.064 63.442 62.300 0.129 0.000 1.016 211 V CB 0.689 32.615 31.823 0.172 0.000 0.984 211 V HN 1.491 nan 8.190 nan 0.000 0.478 212 G N 3.564 112.397 108.800 0.055 0.000 2.971 212 G HA2 0.706 4.689 3.960 0.038 0.000 0.235 212 G HA3 0.706 4.689 3.960 0.038 0.000 0.235 212 G C -0.041 174.882 174.900 0.039 0.000 1.351 212 G CA 0.062 45.182 45.100 0.034 0.000 1.039 212 G HN 0.754 nan 8.290 nan 0.000 0.563 213 T N -2.925 111.647 114.554 0.031 0.000 2.897 213 T HA 0.358 4.731 4.350 0.038 0.000 0.278 213 T C 1.091 175.809 174.700 0.030 0.000 0.981 213 T CA 0.138 62.255 62.100 0.029 0.000 0.973 213 T CB 2.061 70.943 68.868 0.022 0.000 1.092 213 T HN 0.575 nan 8.240 nan 0.000 0.543 214 E N 0.170 120.386 120.200 0.027 0.000 2.077 214 E HA -0.140 4.233 4.350 0.038 0.000 0.193 214 E C 1.997 178.612 176.600 0.026 0.000 0.989 214 E CA 1.378 57.794 56.400 0.026 0.000 0.800 214 E CB -0.240 29.474 29.700 0.023 0.000 0.746 214 E HN 0.668 nan 8.360 nan 0.000 0.452 215 S N 0.372 116.086 115.700 0.023 0.000 2.414 215 S HA 0.019 4.511 4.470 0.038 0.000 0.227 215 S C 0.681 175.296 174.600 0.026 0.000 1.022 215 S CA 0.415 58.629 58.200 0.022 0.000 0.958 215 S CB 0.137 63.348 63.200 0.018 0.000 0.797 215 S HN 0.215 nan 8.310 nan 0.000 0.493 216 N N 1.804 120.520 118.700 0.027 0.000 2.791 216 N HA 0.261 5.024 4.740 0.038 0.000 0.265 216 N C -3.113 172.417 175.510 0.034 0.000 1.580 216 N CA -0.956 52.112 53.050 0.030 0.000 0.809 216 N CB 1.541 40.043 38.487 0.024 0.000 1.178 216 N HN 0.260 nan 8.380 nan 0.000 0.499 217 P HA 0.132 nan 4.420 nan 0.000 0.274 217 P C 0.645 177.970 177.300 0.041 0.000 1.231 217 P CA 0.072 63.196 63.100 0.040 0.000 0.790 217 P CB 1.149 32.870 31.700 0.033 0.000 0.951 218 G N 0.476 109.302 108.800 0.043 0.000 2.621 218 G HA2 0.419 4.402 3.960 0.038 0.000 0.271 218 G HA3 0.419 4.402 3.960 0.038 0.000 0.271 218 G C -0.857 174.066 174.900 0.040 0.000 1.236 218 G CA -0.441 44.679 45.100 0.034 0.000 0.958 218 G HN 0.498 nan 8.290 nan 0.000 0.512 219 V N -0.608 119.335 119.914 0.047 0.000 2.680 219 V HA 0.802 4.945 4.120 0.038 0.000 0.309 219 V C -0.160 176.016 176.094 0.137 0.000 1.052 219 V CA -0.288 61.983 62.300 -0.047 0.000 0.908 219 V CB 1.568 33.284 31.823 -0.178 0.000 1.001 219 V HN 1.283 nan 8.190 nan 0.000 0.431 220 A N 5.476 128.334 122.820 0.064 0.000 2.365 220 A HA 0.899 5.242 4.320 0.038 0.000 0.318 220 A C -1.694 176.006 177.584 0.192 0.000 1.091 220 A CA -0.574 51.630 52.037 0.278 0.000 0.763 220 A CB 1.123 20.276 19.000 0.254 0.000 1.248 220 A HN 0.894 nan 8.150 nan 0.000 0.442 221 W N 0.109 121.623 121.300 0.356 0.000 2.864 221 W HA 0.662 5.376 4.660 0.089 0.000 0.343 221 W C -1.080 175.791 176.519 0.586 0.000 1.109 221 W CA 0.005 57.609 57.345 0.431 0.000 1.192 221 W CB 1.836 31.492 29.460 0.326 0.000 1.426 221 W HN 0.709 nan 8.180 nan 0.000 0.529 222 W N 4.147 125.901 121.300 0.755 0.000 2.884 222 W HA 0.605 5.289 4.660 0.040 0.000 0.336 222 W C -1.524 175.377 176.519 0.636 0.000 1.038 222 W CA -1.518 56.163 57.345 0.561 0.000 1.247 222 W CB 1.006 30.705 29.460 0.399 0.000 1.351 222 W HN 0.293 nan 8.180 nan 0.000 0.446 223 V N 4.258 124.254 119.914 0.138 0.000 2.962 223 V HA 1.089 5.232 4.120 0.038 0.000 0.313 223 V C -0.053 175.524 176.094 -0.860 0.000 1.099 223 V CA -0.111 62.037 62.300 -0.252 0.000 0.971 223 V CB 1.248 33.046 31.823 -0.042 0.000 1.028 223 V HN 1.248 nan 8.190 nan 0.000 0.430 224 G N 1.644 109.663 108.800 -1.300 0.000 2.398 224 G HA2 0.435 4.418 3.960 0.038 0.000 0.251 224 G HA3 0.435 4.418 3.960 0.038 0.000 0.251 224 G C -1.818 172.670 174.900 -0.687 0.000 1.277 224 G CA -0.026 44.507 45.100 -0.945 0.000 0.927 224 G HN 2.201 nan 8.290 nan 0.000 0.477 225 W N -0.853 120.219 121.300 -0.380 0.000 3.167 225 W HA 0.768 5.426 4.660 -0.003 0.000 0.324 225 W C -1.274 175.230 176.519 -0.026 0.000 1.230 225 W CA -1.446 55.772 57.345 -0.212 0.000 1.184 225 W CB 1.379 30.575 29.460 -0.441 0.000 1.414 225 W HN 0.511 nan 8.180 nan 0.000 0.551 226 V N 2.363 122.398 119.914 0.201 0.000 2.384 226 V HA 0.318 4.461 4.120 0.038 0.000 0.287 226 V C -0.408 175.690 176.094 0.006 0.000 1.020 226 V CA -0.910 61.406 62.300 0.025 0.000 0.850 226 V CB 1.269 33.075 31.823 -0.028 0.000 0.987 226 V HN 0.620 nan 8.190 nan 0.000 0.436 227 E N 3.997 124.173 120.200 -0.041 0.000 2.115 227 E HA 0.408 4.781 4.350 0.038 0.000 0.282 227 E C -0.496 176.025 176.600 -0.132 0.000 0.987 227 E CA -0.462 55.922 56.400 -0.026 0.000 0.797 227 E CB 1.674 31.436 29.700 0.104 0.000 1.086 227 E HN 0.481 nan 8.360 nan 0.000 0.397 228 K N 4.236 124.632 120.400 -0.007 0.000 2.450 228 K HA 0.140 4.483 4.320 0.038 0.000 0.257 228 K C -0.302 176.371 176.600 0.122 0.000 0.953 228 K CA -0.150 56.191 56.287 0.090 0.000 0.844 228 K CB 0.785 33.423 32.500 0.231 0.000 1.103 228 K HN 0.610 nan 8.250 nan 0.000 0.429 229 E N 0.280 120.553 120.200 0.123 0.000 3.289 229 E HA -0.346 4.027 4.350 0.038 0.000 0.386 229 E C 0.169 176.807 176.600 0.063 0.000 1.526 229 E CA 2.335 58.791 56.400 0.092 0.000 1.519 229 E CB -1.043 28.714 29.700 0.094 0.000 1.657 229 E HN 0.799 nan 8.360 nan 0.000 0.479 230 T N -1.038 113.543 114.554 0.045 0.000 3.176 230 T HA 0.358 4.730 4.350 0.038 0.000 0.263 230 T C -0.018 174.673 174.700 -0.015 0.000 1.021 230 T CA 0.237 62.350 62.100 0.022 0.000 0.905 230 T CB 0.404 69.284 68.868 0.019 0.000 1.057 230 T HN 0.229 nan 8.240 nan 0.000 0.558 231 E N 0.837 121.018 120.200 -0.032 0.000 2.227 231 E HA 0.629 5.002 4.350 0.038 0.000 0.268 231 E C -1.334 175.116 176.600 -0.249 0.000 0.990 231 E CA -1.010 55.294 56.400 -0.161 0.000 0.856 231 E CB 1.976 31.568 29.700 -0.180 0.000 1.159 231 E HN 0.103 nan 8.360 nan 0.000 0.401 232 V N 4.401 124.026 119.914 -0.481 0.000 2.709 232 V HA 0.523 4.666 4.120 0.038 0.000 0.308 232 V C -1.769 173.816 176.094 -0.848 0.000 1.062 232 V CA -0.527 61.408 62.300 -0.609 0.000 0.901 232 V CB 1.038 32.373 31.823 -0.814 0.000 1.003 232 V HN 0.669 nan 8.190 nan 0.000 0.425 233 Y N 6.013 126.043 120.300 -0.449 0.000 2.326 233 Y HA 0.621 5.192 4.550 0.034 0.000 0.331 233 Y C -0.352 175.357 175.900 -0.319 0.000 0.962 233 Y CA -0.651 57.290 58.100 -0.266 0.000 1.167 233 Y CB 1.618 40.057 38.460 -0.035 0.000 1.148 233 Y HN 0.564 nan 8.280 nan 0.000 0.463 234 F N 4.790 124.820 119.950 0.134 0.000 2.394 234 F HA 0.535 5.078 4.527 0.028 0.000 0.340 234 F C -0.202 175.695 175.800 0.163 0.000 1.105 234 F CA -1.046 57.008 58.000 0.091 0.000 1.124 234 F CB 0.663 39.635 39.000 -0.047 0.000 1.145 234 F HN 0.324 nan 8.300 nan 0.000 0.505 235 F N 0.536 120.595 119.950 0.182 0.000 2.613 235 F HA 0.936 5.501 4.527 0.062 0.000 0.310 235 F C -1.295 174.559 175.800 0.090 0.000 1.085 235 F CA -1.687 56.319 58.000 0.011 0.000 0.945 235 F CB 1.495 40.501 39.000 0.010 0.000 1.298 235 F HN 0.588 nan 8.300 nan 0.000 0.455 236 A N 2.923 125.908 122.820 0.274 0.000 2.437 236 A HA 0.709 5.052 4.320 0.038 0.000 0.293 236 A C -2.361 175.596 177.584 0.622 0.000 1.038 236 A CA -0.470 51.815 52.037 0.414 0.000 0.708 236 A CB 0.922 20.117 19.000 0.324 0.000 1.251 236 A HN 1.011 nan 8.150 nan 0.000 0.409 237 F N 3.373 123.723 119.950 0.666 0.000 2.520 237 F HA 0.732 5.278 4.527 0.031 0.000 0.322 237 F C -0.438 175.586 175.800 0.373 0.000 1.103 237 F CA -0.538 57.833 58.000 0.619 0.000 0.926 237 F CB 1.914 41.346 39.000 0.721 0.000 1.154 237 F HN 0.762 nan 8.300 nan 0.000 0.453 238 N N 5.290 123.593 118.700 -0.662 0.000 2.416 238 N HA 0.700 5.463 4.740 0.038 0.000 0.276 238 N C -1.583 173.285 175.510 -1.071 0.000 1.261 238 N CA -0.916 51.575 53.050 -0.932 0.000 0.790 238 N CB 2.015 39.598 38.487 -1.506 0.000 1.554 238 N HN 0.774 nan 8.380 nan 0.000 0.481 239 M N -1.569 117.619 119.600 -0.686 0.000 2.569 239 M HA 0.600 5.102 4.480 0.038 0.000 0.279 239 M C -1.935 174.198 176.300 -0.279 0.000 1.253 239 M CA -0.868 54.199 55.300 -0.388 0.000 0.867 239 M CB 2.133 34.699 32.600 -0.058 0.000 1.727 239 M HN 0.189 nan 8.290 nan 0.000 0.467 240 D N 2.511 122.806 120.400 -0.175 0.000 2.308 240 D HA 0.481 5.144 4.640 0.038 0.000 0.251 240 D C -1.041 175.262 176.300 0.006 0.000 1.127 240 D CA 0.170 54.115 54.000 -0.090 0.000 0.876 240 D CB 2.002 42.773 40.800 -0.048 0.000 1.176 240 D HN 0.692 nan 8.370 nan 0.000 0.446 241 I N 1.531 122.133 120.570 0.052 0.000 2.410 241 I HA 0.157 4.350 4.170 0.038 0.000 0.286 241 I C -0.594 175.584 176.117 0.101 0.000 1.009 241 I CA -0.562 60.802 61.300 0.106 0.000 1.111 241 I CB 1.030 39.151 38.000 0.203 0.000 1.262 241 I HN 0.173 nan 8.210 nan 0.000 0.443 242 D N 4.322 124.767 120.400 0.075 0.000 2.540 242 D HA 0.191 4.854 4.640 0.038 0.000 0.229 242 D C -0.393 175.941 176.300 0.057 0.000 1.250 242 D CA -0.160 53.877 54.000 0.061 0.000 0.817 242 D CB 0.183 41.009 40.800 0.044 0.000 1.060 242 D HN 0.303 nan 8.370 nan 0.000 0.508 243 N N 0.839 119.577 118.700 0.063 0.000 2.503 243 N HA 0.033 4.795 4.740 0.038 0.000 0.287 243 N C 0.176 175.715 175.510 0.049 0.000 1.096 243 N CA -0.248 52.830 53.050 0.047 0.000 0.936 243 N CB 2.208 40.711 38.487 0.027 0.000 1.570 243 N HN 0.014 nan 8.380 nan 0.000 0.504 244 E N 1.513 121.744 120.200 0.053 0.000 2.171 244 E HA -0.192 4.180 4.350 0.038 0.000 0.197 244 E C 1.066 177.656 176.600 -0.016 0.000 0.997 244 E CA 1.797 58.223 56.400 0.043 0.000 0.810 244 E CB 0.238 29.967 29.700 0.048 0.000 0.738 244 E HN 0.649 nan 8.360 nan 0.000 0.467 245 S N -0.131 115.558 115.700 -0.019 0.000 2.474 245 S HA -0.039 4.454 4.470 0.038 0.000 0.235 245 S C 1.546 176.112 174.600 -0.057 0.000 0.997 245 S CA 0.464 58.640 58.200 -0.041 0.000 0.949 245 S CB 0.046 63.228 63.200 -0.030 0.000 0.766 245 S HN 0.102 nan 8.310 nan 0.000 0.517 246 K N 0.626 120.999 120.400 -0.045 0.000 2.444 246 K HA 0.272 4.615 4.320 0.038 0.000 0.193 246 K C 1.591 178.139 176.600 -0.086 0.000 1.024 246 K CA 0.010 56.267 56.287 -0.050 0.000 1.077 246 K CB -0.443 32.052 32.500 -0.008 0.000 0.833 246 K HN 0.359 nan 8.250 nan 0.000 0.517 247 L N 2.312 123.453 121.223 -0.137 0.000 2.042 247 L HA -0.094 4.268 4.340 0.038 0.000 0.210 247 L C -1.121 175.614 176.870 -0.226 0.000 1.076 247 L CA 1.876 56.575 54.840 -0.235 0.000 0.749 247 L CB -1.124 40.696 42.059 -0.399 0.000 0.893 247 L HN 0.021 nan 8.230 nan 0.000 0.432 248 P HA -0.127 nan 4.420 nan 0.000 0.225 248 P C 1.940 179.074 177.300 -0.277 0.000 1.148 248 P CA 1.155 64.110 63.100 -0.242 0.000 0.779 248 P CB -0.081 31.498 31.700 -0.202 0.000 0.780 249 L N -0.173 120.913 121.223 -0.229 0.000 2.265 249 L HA -0.158 4.205 4.340 0.038 0.000 0.215 249 L C 2.750 179.379 176.870 -0.402 0.000 1.117 249 L CA 1.067 55.748 54.840 -0.265 0.000 0.782 249 L CB -0.836 41.135 42.059 -0.147 0.000 0.914 249 L HN 0.061 nan 8.230 nan 0.000 0.441 250 R N 1.292 121.606 120.500 -0.309 0.000 2.127 250 R HA -0.202 4.161 4.340 0.038 0.000 0.238 250 R C 1.704 177.596 176.300 -0.680 0.000 1.134 250 R CA 1.661 57.535 56.100 -0.378 0.000 0.975 250 R CB -0.208 30.084 30.300 -0.014 0.000 0.865 250 R HN 0.387 nan 8.270 nan 0.000 0.447 251 K N 0.467 120.432 120.400 -0.724 0.000 2.244 251 K HA 0.045 4.388 4.320 0.038 0.000 0.200 251 K C 2.304 178.488 176.600 -0.692 0.000 1.052 251 K CA 0.974 56.655 56.287 -1.010 0.000 0.980 251 K CB 0.262 32.052 32.500 -1.184 0.000 0.838 251 K HN 0.311 nan 8.250 nan 0.000 0.481 252 S N 1.337 116.708 115.700 -0.547 0.000 2.387 252 S HA -0.046 4.447 4.470 0.038 0.000 0.226 252 S C 2.076 176.398 174.600 -0.464 0.000 1.026 252 S CA 0.580 58.522 58.200 -0.430 0.000 0.972 252 S CB -0.444 62.557 63.200 -0.332 0.000 0.814 252 S HN 0.131 nan 8.310 nan 0.000 0.477 253 I N 2.495 122.717 120.570 -0.580 0.000 2.142 253 I HA -0.048 4.145 4.170 0.038 0.000 0.240 253 I C -0.743 174.939 176.117 -0.726 0.000 1.078 253 I CA 0.971 61.886 61.300 -0.642 0.000 1.343 253 I CB -1.327 36.227 38.000 -0.742 0.000 1.046 253 I HN 0.243 nan 8.210 nan 0.000 0.405 254 P HA -0.134 nan 4.420 nan 0.000 0.215 254 P C 1.678 178.569 177.300 -0.682 0.000 1.153 254 P CA 1.663 64.162 63.100 -1.001 0.000 0.853 254 P CB -0.143 31.264 31.700 -0.488 0.000 0.788 255 T N -0.194 114.119 114.554 -0.403 0.000 2.684 255 T HA -0.169 4.203 4.350 0.038 0.000 0.267 255 T C 1.674 176.187 174.700 -0.312 0.000 1.036 255 T CA 1.484 63.415 62.100 -0.281 0.000 1.148 255 T CB -0.574 68.155 68.868 -0.233 0.000 0.863 255 T HN 0.240 nan 8.240 nan 0.000 0.436 256 K N 0.419 120.612 120.400 -0.345 0.000 2.097 256 K HA 0.031 4.373 4.320 0.038 0.000 0.206 256 K C 2.250 178.663 176.600 -0.311 0.000 1.049 256 K CA 1.077 57.191 56.287 -0.287 0.000 0.933 256 K CB -0.314 32.025 32.500 -0.267 0.000 0.717 256 K HN 0.346 nan 8.250 nan 0.000 0.442 257 I N 0.854 121.144 120.570 -0.467 0.000 2.179 257 I HA -0.293 3.900 4.170 0.038 0.000 0.242 257 I C 2.413 178.266 176.117 -0.439 0.000 1.088 257 I CA 1.365 62.326 61.300 -0.565 0.000 1.357 257 I CB -0.184 37.247 38.000 -0.948 0.000 1.051 257 I HN 0.183 nan 8.210 nan 0.000 0.409 258 M N -0.155 119.199 119.600 -0.409 0.000 2.229 258 M HA -0.171 4.332 4.480 0.038 0.000 0.264 258 M C 2.080 178.267 176.300 -0.188 0.000 1.063 258 M CA 1.581 56.720 55.300 -0.268 0.000 1.114 258 M CB -0.380 32.070 32.600 -0.250 0.000 1.387 258 M HN 0.187 nan 8.290 nan 0.000 0.420 259 E N 0.306 120.398 120.200 -0.181 0.000 2.051 259 E HA -0.180 4.192 4.350 0.038 0.000 0.192 259 E C 2.107 178.652 176.600 -0.091 0.000 0.991 259 E CA 1.822 58.145 56.400 -0.128 0.000 0.799 259 E CB -0.144 29.476 29.700 -0.133 0.000 0.748 259 E HN 0.530 nan 8.360 nan 0.000 0.449 260 S N 0.924 116.568 115.700 -0.092 0.000 2.399 260 S HA -0.132 4.360 4.470 0.038 0.000 0.231 260 S C 1.685 176.304 174.600 0.031 0.000 1.022 260 S CA 0.839 59.026 58.200 -0.022 0.000 0.983 260 S CB -0.039 63.163 63.200 0.003 0.000 0.803 260 S HN 0.113 nan 8.310 nan 0.000 0.480 261 E N 0.879 121.088 120.200 0.015 0.000 2.481 261 E HA 0.179 4.552 4.350 0.038 0.000 0.195 261 E C 1.468 178.077 176.600 0.016 0.000 1.047 261 E CA 0.628 57.068 56.400 0.067 0.000 0.867 261 E CB -0.160 29.585 29.700 0.074 0.000 0.858 261 E HN 0.764 nan 8.360 nan 0.000 0.513 262 G N 1.247 110.034 108.800 -0.022 0.000 2.157 262 G HA2 -0.293 3.689 3.960 0.038 0.000 0.248 262 G HA3 -0.293 3.689 3.960 0.038 0.000 0.248 262 G C 1.017 175.896 174.900 -0.034 0.000 0.979 262 G CA 0.475 45.567 45.100 -0.014 0.000 0.650 262 G HN 0.321 nan 8.290 nan 0.000 0.529 263 I N 0.326 120.831 120.570 -0.108 0.000 2.162 263 I HA 0.143 4.335 4.170 0.038 0.000 0.238 263 I C 1.623 177.761 176.117 0.035 0.000 1.076 263 I CA 0.866 62.089 61.300 -0.130 0.000 1.353 263 I CB -0.110 37.656 38.000 -0.389 0.000 1.063 263 I HN 0.163 nan 8.210 nan 0.000 0.408 264 I N 1.386 121.939 120.570 -0.028 0.000 2.416 264 I HA 0.329 4.522 4.170 0.038 0.000 0.288 264 I C 0.606 176.659 176.117 -0.108 0.000 1.051 264 I CA 0.001 61.252 61.300 -0.080 0.000 1.375 264 I CB 0.093 38.034 38.000 -0.098 0.000 1.407 264 I HN 0.380 nan 8.210 nan 0.000 0.516 265 G N 4.035 112.743 108.800 -0.152 0.000 2.746 265 G HA2 0.083 4.066 3.960 0.038 0.000 0.685 265 G HA3 0.083 4.066 3.960 0.038 0.000 0.685 265 G C -0.398 174.469 174.900 -0.056 0.000 1.350 265 G CA -0.525 44.510 45.100 -0.107 0.000 0.837 265 G HN 0.985 nan 8.290 nan 0.000 0.564 266 G N 0.000 108.777 108.800 -0.039 0.000 5.446 266 G HA2 0.000 3.983 3.960 0.038 0.000 0.244 266 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 266 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925