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 1dwq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTAHFVLIH TICHGAWIWH KLKPALERAG HKVTALDMAA SGIDPRQIEQ DATA SEQUENCE INSFDEYSEP LLTFLEKLPQ GEKVIIVGES XAGLNIAIAA DRYVDKIAAG DATA SEQUENCE VFHNSLLPDT VHSPSYTVEK LLESFPDWRD TEYFTFTNIT GETITTMKLG DATA SEQUENCE FVLLRENLFT KCTDGEYELA KMVMRKGSLF QNVLAQRPKF TEKGYGSIKK DATA SEQUENCE VYIWTDQDKI FLPDFQRWQI ANYKPDKVYQ VQGGDHKLQL TKTEEVAHIL DATA SEQUENCE QEVADAYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 V N 2.041 122.003 119.914 0.080 0.000 2.465 2 V HA 0.565 4.685 4.120 -0.000 0.000 0.279 2 V C 0.079 176.265 176.094 0.155 0.000 1.045 2 V CA -0.377 61.971 62.300 0.080 0.000 0.938 2 V CB 0.944 32.804 31.823 0.063 0.000 0.986 2 V HN 0.796 nan 8.190 nan 0.000 0.467 3 T N 2.571 117.193 114.554 0.112 0.000 2.899 3 T HA 0.839 5.189 4.350 -0.000 0.000 0.284 3 T C -0.164 174.679 174.700 0.238 0.000 1.004 3 T CA -0.098 62.120 62.100 0.197 0.000 1.043 3 T CB 1.852 70.740 68.868 0.034 0.000 1.013 3 T HN 1.116 nan 8.240 nan 0.000 0.518 4 A N 0.457 123.481 122.820 0.340 0.000 2.583 4 A HA 0.616 4.936 4.320 -0.000 0.000 0.289 4 A C -1.184 176.352 177.584 -0.080 0.000 1.151 4 A CA -0.978 51.002 52.037 -0.096 0.000 0.695 4 A CB 1.001 19.662 19.000 -0.566 0.000 1.290 4 A HN 1.118 nan 8.150 nan 0.000 0.419 5 H N 0.245 119.150 119.070 -0.275 0.000 2.541 5 H HA 0.613 5.169 4.556 -0.000 0.000 0.316 5 H C -1.582 173.560 175.328 -0.310 0.000 1.043 5 H CA -0.541 55.416 56.048 -0.153 0.000 1.232 5 H CB 0.416 30.152 29.762 -0.043 0.000 1.406 5 H HN 0.424 nan 8.280 nan 0.000 0.469 6 F N 4.066 124.060 119.950 0.072 0.000 2.422 6 F HA 0.302 4.829 4.527 -0.000 0.000 0.333 6 F C -0.202 175.452 175.800 -0.244 0.000 1.095 6 F CA -0.814 57.094 58.000 -0.152 0.000 1.038 6 F CB 1.657 40.528 39.000 -0.214 0.000 1.156 6 F HN 0.217 nan 8.300 nan 0.000 0.483 7 V N 4.996 124.799 119.914 -0.186 0.000 2.334 7 V HA 0.343 4.463 4.120 -0.000 0.000 0.281 7 V C -0.214 175.639 176.094 -0.402 0.000 1.016 7 V CA -0.735 61.353 62.300 -0.353 0.000 0.832 7 V CB 1.255 32.841 31.823 -0.396 0.000 0.999 7 V HN 0.521 nan 8.190 nan 0.000 0.439 8 L N 5.928 126.807 121.223 -0.573 0.000 2.289 8 L HA 0.591 4.931 4.340 -0.000 0.000 0.285 8 L C -0.679 175.817 176.870 -0.623 0.000 1.049 8 L CA -0.477 53.748 54.840 -1.025 0.000 0.804 8 L CB 1.399 42.353 42.059 -1.840 0.000 1.195 8 L HN 0.385 nan 8.230 nan 0.000 0.428 9 I N 3.292 123.698 120.570 -0.273 0.000 2.439 9 I HA 0.210 4.380 4.170 -0.000 0.000 0.283 9 I C 0.413 176.713 176.117 0.304 0.000 1.023 9 I CA -0.528 60.780 61.300 0.013 0.000 1.100 9 I CB 1.153 39.086 38.000 -0.111 0.000 1.238 9 I HN 0.675 nan 8.210 nan 0.000 0.445 10 H N 3.621 122.919 119.070 0.379 0.000 2.801 10 H HA 0.179 4.735 4.556 -0.000 0.000 0.377 10 H C -0.530 174.845 175.328 0.079 0.000 1.304 10 H CA -0.004 56.098 56.048 0.090 0.000 1.451 10 H CB 0.904 30.627 29.762 -0.065 0.000 1.474 10 H HN 0.492 nan 8.280 nan 0.000 0.620 11 T N 0.246 114.849 114.554 0.082 0.000 2.897 11 T HA 0.415 4.765 4.350 -0.000 0.000 0.278 11 T C 0.846 175.826 174.700 0.466 0.000 0.981 11 T CA -0.563 61.645 62.100 0.180 0.000 0.973 11 T CB 0.224 69.109 68.868 0.028 0.000 1.092 11 T HN 0.588 nan 8.240 nan 0.000 0.543 12 I N 0.097 120.940 120.570 0.455 0.000 2.948 12 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 12 I C 1.113 177.540 176.117 0.517 0.000 1.226 12 I CA -0.648 60.912 61.300 0.433 0.000 1.413 12 I CB -0.389 37.745 38.000 0.223 0.000 1.352 12 I HN 0.894 nan 8.210 nan 0.000 0.597 13 C N 0.787 120.340 119.300 0.420 0.000 5.678 13 C HA -0.228 4.232 4.460 -0.000 0.000 0.302 13 C C 1.027 176.201 174.990 0.307 0.000 2.210 13 C CA 1.468 60.686 59.018 0.334 0.000 1.973 13 C CB -3.399 24.524 27.740 0.306 0.000 2.925 13 C HN 1.014 nan 8.230 nan 0.000 0.410 14 H N -0.136 119.098 119.070 0.274 0.000 3.039 14 H HA 0.702 5.258 4.556 -0.000 0.000 0.234 14 H C 0.793 175.901 175.328 -0.367 0.000 1.570 14 H CA 0.921 57.023 56.048 0.089 0.000 1.674 14 H CB 0.142 29.796 29.762 -0.180 0.000 1.538 14 H HN 0.612 nan 8.280 nan 0.000 0.963 15 G N -2.012 106.258 108.800 -0.884 0.000 2.663 15 G HA2 0.452 4.411 3.960 -0.000 0.000 0.299 15 G HA3 0.452 4.411 3.960 -0.000 0.000 0.299 15 G C 0.153 174.622 174.900 -0.717 0.000 1.372 15 G CA -0.211 44.355 45.100 -0.889 0.000 0.781 15 G HN 0.643 nan 8.290 nan 0.000 0.491 16 A N -0.182 122.529 122.820 -0.181 0.000 2.024 16 A HA 0.009 4.329 4.320 -0.000 0.000 0.220 16 A C 2.002 179.637 177.584 0.086 0.000 1.164 16 A CA 2.131 54.233 52.037 0.108 0.000 0.643 16 A CB -1.088 18.002 19.000 0.151 0.000 0.806 16 A HN 1.146 nan 8.150 nan 0.000 0.451 17 W N 0.830 122.183 121.300 0.088 0.000 2.321 17 W HA -0.228 4.431 4.660 -0.000 0.000 0.285 17 W C 1.041 177.636 176.519 0.126 0.000 1.213 17 W CA 1.314 58.708 57.345 0.082 0.000 1.205 17 W CB -1.089 28.367 29.460 -0.007 0.000 1.134 17 W HN 0.367 nan 8.180 nan 0.000 0.549 18 I N -1.565 118.630 120.570 -0.626 0.000 2.916 18 I HA -0.090 4.080 4.170 -0.000 0.000 0.267 18 I C 1.305 177.191 176.117 -0.384 0.000 1.263 18 I CA 0.776 61.769 61.300 -0.512 0.000 1.471 18 I CB -1.302 36.126 38.000 -0.953 0.000 1.089 18 I HN -0.110 nan 8.210 nan 0.000 0.468 19 W N 1.807 123.080 121.300 -0.045 0.000 3.325 19 W HA 0.196 4.856 4.660 -0.000 0.000 0.370 19 W C 2.183 178.705 176.519 0.006 0.000 1.169 19 W CA -0.335 56.966 57.345 -0.075 0.000 1.874 19 W CB -0.498 28.897 29.460 -0.108 0.000 1.076 19 W HN 0.285 nan 8.180 nan 0.000 0.684 20 H N -0.511 118.665 119.070 0.178 0.000 2.524 20 H HA 0.080 4.636 4.556 -0.000 0.000 0.282 20 H C 1.293 176.692 175.328 0.118 0.000 1.016 20 H CA 0.878 57.018 56.048 0.155 0.000 1.270 20 H CB 0.184 30.043 29.762 0.161 0.000 1.394 20 H HN 0.143 nan 8.280 nan 0.000 0.568 21 K N 0.308 120.509 120.400 -0.332 0.000 2.168 21 K HA 0.034 4.354 4.320 -0.000 0.000 0.201 21 K C 2.305 178.872 176.600 -0.055 0.000 1.049 21 K CA 0.213 56.362 56.287 -0.229 0.000 0.974 21 K CB -0.186 32.141 32.500 -0.289 0.000 0.792 21 K HN 0.176 nan 8.250 nan 0.000 0.463 22 L N 2.584 123.809 121.223 0.004 0.000 2.056 22 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 22 L C 2.498 179.378 176.870 0.017 0.000 1.078 22 L CA 1.796 56.658 54.840 0.037 0.000 0.749 22 L CB -0.419 41.724 42.059 0.139 0.000 0.901 22 L HN 0.069 nan 8.230 nan 0.000 0.433 23 K N -0.121 120.312 120.400 0.055 0.000 2.020 23 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 23 K C -0.601 176.016 176.600 0.028 0.000 1.050 23 K CA 2.160 58.461 56.287 0.024 0.000 0.929 23 K CB -1.199 31.339 32.500 0.063 0.000 0.714 23 K HN 0.306 nan 8.250 nan 0.000 0.443 24 P HA -0.183 nan 4.420 nan 0.000 0.216 24 P C 1.055 178.368 177.300 0.021 0.000 1.150 24 P CA 1.973 65.092 63.100 0.032 0.000 0.837 24 P CB -0.118 31.605 31.700 0.038 0.000 0.786 25 A N 0.347 123.174 122.820 0.011 0.000 1.883 25 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 25 A C 2.452 180.047 177.584 0.019 0.000 1.186 25 A CA 1.670 53.710 52.037 0.006 0.000 0.624 25 A CB -1.656 17.340 19.000 -0.007 0.000 0.822 25 A HN 0.140 nan 8.150 nan 0.000 0.444 26 L N -1.007 120.225 121.223 0.014 0.000 2.093 26 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 26 L C 2.524 179.477 176.870 0.138 0.000 1.085 26 L CA 1.430 56.320 54.840 0.083 0.000 0.755 26 L CB -0.511 41.529 42.059 -0.033 0.000 0.904 26 L HN 0.475 nan 8.230 nan 0.000 0.435 27 E N -0.141 120.103 120.200 0.073 0.000 2.208 27 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 27 E C 2.181 178.788 176.600 0.012 0.000 0.988 27 E CA 0.414 56.844 56.400 0.051 0.000 0.828 27 E CB 0.084 29.808 29.700 0.041 0.000 0.763 27 E HN 0.395 nan 8.360 nan 0.000 0.478 28 R N 0.256 120.762 120.500 0.009 0.000 2.237 28 R HA -0.004 4.336 4.340 -0.000 0.000 0.219 28 R C 1.660 177.940 176.300 -0.032 0.000 1.080 28 R CA 0.815 56.910 56.100 -0.008 0.000 0.995 28 R CB 0.051 30.351 30.300 -0.001 0.000 0.875 28 R HN 0.013 nan 8.270 nan 0.000 0.462 29 A N -0.077 122.711 122.820 -0.052 0.000 2.345 29 A HA 0.305 4.625 4.320 -0.000 0.000 0.225 29 A C 1.252 178.662 177.584 -0.290 0.000 1.243 29 A CA 0.524 52.479 52.037 -0.136 0.000 0.875 29 A CB 0.191 19.133 19.000 -0.097 0.000 0.929 29 A HN 0.377 nan 8.150 nan 0.000 0.502 30 G N -0.822 107.861 108.800 -0.194 0.000 2.157 30 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 30 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 30 G C 0.131 174.931 174.900 -0.167 0.000 0.979 30 G CA 0.251 45.249 45.100 -0.170 0.000 0.650 30 G HN 0.647 nan 8.290 nan 0.000 0.529 31 H N 0.258 119.386 119.070 0.097 0.000 2.607 31 H HA 0.416 4.972 4.556 -0.000 0.000 0.367 31 H C 0.663 176.055 175.328 0.106 0.000 1.181 31 H CA 0.449 56.590 56.048 0.156 0.000 1.402 31 H CB 1.080 31.050 29.762 0.346 0.000 1.474 31 H HN 0.411 nan 8.280 nan 0.000 0.596 32 K N 1.409 121.937 120.400 0.213 0.000 2.183 32 K HA 0.410 4.730 4.320 -0.000 0.000 0.274 32 K C -1.252 175.458 176.600 0.184 0.000 1.009 32 K CA -0.546 55.769 56.287 0.047 0.000 0.888 32 K CB 0.729 33.089 32.500 -0.233 0.000 1.078 32 K HN 0.226 nan 8.250 nan 0.000 0.459 33 V N 3.209 123.201 119.914 0.132 0.000 2.540 33 V HA 0.329 4.449 4.120 -0.000 0.000 0.302 33 V C -0.630 175.514 176.094 0.084 0.000 1.035 33 V CA -0.791 61.599 62.300 0.151 0.000 0.873 33 V CB 1.984 33.848 31.823 0.068 0.000 0.992 33 V HN 0.872 nan 8.190 nan 0.000 0.428 34 T N 4.086 118.669 114.554 0.049 0.000 2.786 34 T HA 0.698 5.048 4.350 -0.000 0.000 0.283 34 T C -0.150 174.410 174.700 -0.232 0.000 0.992 34 T CA -0.283 61.753 62.100 -0.106 0.000 0.954 34 T CB 1.430 70.111 68.868 -0.311 0.000 0.934 34 T HN 0.910 nan 8.240 nan 0.000 0.440 35 A N 4.579 127.298 122.820 -0.167 0.000 2.285 35 A HA 0.773 5.093 4.320 -0.000 0.000 0.310 35 A C -0.494 177.044 177.584 -0.077 0.000 1.266 35 A CA -0.640 51.304 52.037 -0.156 0.000 0.832 35 A CB 0.323 19.310 19.000 -0.022 0.000 1.163 35 A HN 0.817 nan 8.150 nan 0.000 0.499 36 L N 1.523 122.689 121.223 -0.096 0.000 2.352 36 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 36 L C -0.517 176.411 176.870 0.098 0.000 1.034 36 L CA -1.027 53.784 54.840 -0.049 0.000 0.806 36 L CB 1.424 43.395 42.059 -0.146 0.000 1.244 36 L HN 0.515 nan 8.230 nan 0.000 0.447 37 D N 1.627 122.083 120.400 0.094 0.000 2.177 37 D HA 0.414 5.054 4.640 -0.000 0.000 0.247 37 D C -0.035 176.347 176.300 0.136 0.000 1.063 37 D CA -0.312 53.782 54.000 0.157 0.000 0.867 37 D CB 1.668 42.517 40.800 0.081 0.000 1.168 37 D HN 0.183 nan 8.370 nan 0.000 0.445 38 M N 0.673 120.434 119.600 0.269 0.000 2.219 38 M HA 0.411 4.891 4.480 -0.000 0.000 0.280 38 M C 0.492 176.762 176.300 -0.049 0.000 1.189 38 M CA -0.863 54.343 55.300 -0.157 0.000 1.010 38 M CB 0.188 32.326 32.600 -0.770 0.000 1.422 38 M HN 0.340 nan 8.290 nan 0.000 0.504 39 A N 0.672 123.419 122.820 -0.121 0.000 2.531 39 A HA 0.423 4.743 4.320 -0.000 0.000 0.236 39 A C 0.967 178.686 177.584 0.225 0.000 1.062 39 A CA 0.493 52.575 52.037 0.075 0.000 0.760 39 A CB -0.608 18.448 19.000 0.094 0.000 0.995 39 A HN 1.505 nan 8.150 nan 0.000 0.501 40 A N 1.904 124.826 122.820 0.170 0.000 2.798 40 A HA -0.077 4.243 4.320 -0.000 0.000 0.282 40 A C 0.660 178.371 177.584 0.211 0.000 1.464 40 A CA 1.316 53.456 52.037 0.172 0.000 0.844 40 A CB -2.308 16.803 19.000 0.184 0.000 1.006 40 A HN 1.582 nan 8.150 nan 0.000 0.577 41 S N -1.902 113.925 115.700 0.211 0.000 2.599 41 S HA 0.815 5.285 4.470 -0.000 0.000 0.294 41 S C 1.160 175.810 174.600 0.084 0.000 1.094 41 S CA 0.209 58.523 58.200 0.190 0.000 0.931 41 S CB 1.753 65.148 63.200 0.324 0.000 1.093 41 S HN 2.348 nan 8.310 nan 0.000 0.488 42 G N 1.949 110.807 108.800 0.095 0.000 2.622 42 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.307 42 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.307 42 G C 0.469 175.440 174.900 0.118 0.000 1.226 42 G CA 0.659 45.866 45.100 0.178 0.000 0.997 42 G HN 1.332 nan 8.290 nan 0.000 0.551 43 I N -0.591 120.033 120.570 0.091 0.000 3.889 43 I HA 0.479 4.649 4.170 -0.000 0.000 0.332 43 I C 0.258 176.405 176.117 0.050 0.000 1.493 43 I CA 0.128 61.462 61.300 0.056 0.000 1.158 43 I CB 0.102 38.127 38.000 0.042 0.000 1.117 43 I HN 0.318 nan 8.210 nan 0.000 0.411 44 D N 3.767 124.204 120.400 0.061 0.000 2.458 44 D HA 0.078 4.718 4.640 -0.000 0.000 0.243 44 D C -1.005 175.322 176.300 0.045 0.000 1.146 44 D CA -1.243 52.791 54.000 0.055 0.000 0.877 44 D CB 1.112 41.954 40.800 0.070 0.000 1.176 44 D HN 0.162 nan 8.370 nan 0.000 0.461 45 P HA -0.042 nan 4.420 nan 0.000 0.237 45 P C -0.091 177.222 177.300 0.021 0.000 1.178 45 P CA 0.353 63.467 63.100 0.023 0.000 0.766 45 P CB 0.386 32.096 31.700 0.017 0.000 0.876 46 R N 0.254 120.774 120.500 0.032 0.000 2.531 46 R HA 0.263 4.603 4.340 -0.000 0.000 0.273 46 R C 0.657 176.973 176.300 0.026 0.000 1.070 46 R CA -0.348 55.769 56.100 0.028 0.000 1.112 46 R CB 0.418 30.744 30.300 0.044 0.000 1.049 46 R HN 0.084 nan 8.270 nan 0.000 0.508 47 Q N 1.329 121.128 119.800 -0.002 0.000 2.215 47 Q HA 0.111 4.451 4.340 -0.000 0.000 0.256 47 Q C 0.872 176.854 176.000 -0.031 0.000 0.972 47 Q CA -0.445 55.343 55.803 -0.025 0.000 0.889 47 Q CB 1.438 30.134 28.738 -0.070 0.000 1.281 47 Q HN 0.514 nan 8.270 nan 0.000 0.456 48 I N 1.473 122.027 120.570 -0.026 0.000 2.454 48 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 48 I C 1.063 177.053 176.117 -0.212 0.000 1.156 48 I CA 1.511 62.823 61.300 0.021 0.000 1.433 48 I CB 0.162 38.211 38.000 0.082 0.000 1.082 48 I HN 0.588 nan 8.210 nan 0.000 0.432 49 E N 0.275 120.162 120.200 -0.522 0.000 2.478 49 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 49 E C 1.601 177.822 176.600 -0.633 0.000 1.046 49 E CA 0.569 56.243 56.400 -1.209 0.000 0.870 49 E CB -0.227 28.962 29.700 -0.852 0.000 0.818 49 E HN 0.657 nan 8.360 nan 0.000 0.527 50 Q N 0.101 119.763 119.800 -0.230 0.000 2.280 50 Q HA 0.088 4.428 4.340 -0.000 0.000 0.201 50 Q C 0.062 176.099 176.000 0.061 0.000 0.890 50 Q CA 0.113 55.879 55.803 -0.062 0.000 0.947 50 Q CB 0.503 29.226 28.738 -0.025 0.000 1.081 50 Q HN 0.163 nan 8.270 nan 0.000 0.502 51 I N 2.214 122.876 120.570 0.154 0.000 2.331 51 I HA 0.174 4.344 4.170 -0.000 0.000 0.292 51 I C 0.202 176.556 176.117 0.395 0.000 0.998 51 I CA -0.582 60.860 61.300 0.237 0.000 1.267 51 I CB 1.168 39.359 38.000 0.319 0.000 1.386 51 I HN 0.083 nan 8.210 nan 0.000 0.476 52 N N 2.852 121.670 118.700 0.197 0.000 2.184 52 N HA 0.080 4.820 4.740 -0.000 0.000 0.206 52 N C -0.317 175.229 175.510 0.061 0.000 1.151 52 N CA -0.148 53.063 53.050 0.269 0.000 0.878 52 N CB 0.597 39.202 38.487 0.196 0.000 1.014 52 N HN 0.718 nan 8.380 nan 0.000 0.512 53 S N -2.007 113.439 115.700 -0.423 0.000 2.611 53 S HA 0.274 4.743 4.470 -0.000 0.000 0.268 53 S C -0.106 173.931 174.600 -0.937 0.000 1.156 53 S CA -0.852 57.021 58.200 -0.545 0.000 0.817 53 S CB 0.362 63.497 63.200 -0.108 0.000 1.122 53 S HN -0.047 nan 8.310 nan 0.000 0.466 54 F N 1.373 120.956 119.950 -0.612 0.000 2.234 54 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 54 F C 1.625 177.427 175.800 0.003 0.000 1.087 54 F CA 1.798 59.687 58.000 -0.185 0.000 1.340 54 F CB -0.276 38.800 39.000 0.127 0.000 1.031 54 F HN 0.735 nan 8.300 nan 0.000 0.500 55 D N -0.302 120.192 120.400 0.156 0.000 2.144 55 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 55 D C 2.041 178.362 176.300 0.035 0.000 0.978 55 D CA 1.354 55.432 54.000 0.130 0.000 0.833 55 D CB -0.146 40.721 40.800 0.111 0.000 0.961 55 D HN 0.373 nan 8.370 nan 0.000 0.470 56 E N -0.540 119.635 120.200 -0.041 0.000 2.106 56 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 56 E C 1.682 178.258 176.600 -0.040 0.000 0.984 56 E CA 0.464 56.841 56.400 -0.038 0.000 0.806 56 E CB -0.162 29.510 29.700 -0.046 0.000 0.750 56 E HN 0.404 nan 8.360 nan 0.000 0.458 57 Y N 1.679 121.822 120.300 -0.261 0.000 2.256 57 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 57 Y C 1.980 177.789 175.900 -0.152 0.000 1.155 57 Y CA 1.388 59.344 58.100 -0.240 0.000 1.203 57 Y CB -0.094 38.079 38.460 -0.479 0.000 0.980 57 Y HN -0.142 nan 8.280 nan 0.000 0.530 58 S N 0.821 116.400 115.700 -0.202 0.000 2.603 58 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 58 S C 1.783 176.323 174.600 -0.099 0.000 0.972 58 S CA 0.625 58.721 58.200 -0.172 0.000 0.935 58 S CB -0.340 62.874 63.200 0.023 0.000 0.769 58 S HN 0.560 nan 8.310 nan 0.000 0.536 59 E N 2.428 122.583 120.200 -0.075 0.000 2.070 59 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 59 E C -1.116 175.475 176.600 -0.014 0.000 1.004 59 E CA 1.661 58.052 56.400 -0.014 0.000 0.805 59 E CB -1.220 28.478 29.700 -0.002 0.000 0.744 59 E HN 0.314 nan 8.360 nan 0.000 0.451 60 P HA -0.153 nan 4.420 nan 0.000 0.216 60 P C 1.687 178.988 177.300 0.002 0.000 1.150 60 P CA 1.137 64.226 63.100 -0.018 0.000 0.843 60 P CB -0.170 31.504 31.700 -0.044 0.000 0.787 61 L N -1.225 119.977 121.223 -0.035 0.000 2.072 61 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 61 L C 2.064 178.959 176.870 0.042 0.000 1.079 61 L CA 1.691 56.528 54.840 -0.005 0.000 0.752 61 L CB -1.203 40.828 42.059 -0.047 0.000 0.906 61 L HN -0.124 nan 8.230 nan 0.000 0.436 62 L N -1.199 120.056 121.223 0.052 0.000 2.141 62 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 62 L C 2.278 179.148 176.870 -0.001 0.000 1.094 62 L CA 1.410 56.308 54.840 0.096 0.000 0.763 62 L CB -1.077 41.112 42.059 0.216 0.000 0.908 62 L HN 0.261 nan 8.230 nan 0.000 0.437 63 T N -0.116 114.456 114.554 0.029 0.000 2.777 63 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 63 T C 1.604 176.284 174.700 -0.033 0.000 1.040 63 T CA 1.280 63.388 62.100 0.013 0.000 1.141 63 T CB -0.323 68.569 68.868 0.040 0.000 0.868 63 T HN 0.226 nan 8.240 nan 0.000 0.444 64 F N 1.903 121.778 119.950 -0.125 0.000 2.069 64 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 64 F C 1.936 177.601 175.800 -0.226 0.000 1.113 64 F CA 1.287 59.205 58.000 -0.137 0.000 1.214 64 F CB -0.570 38.357 39.000 -0.122 0.000 0.978 64 F HN 0.035 nan 8.300 nan 0.000 0.474 65 L N 0.032 121.020 121.223 -0.392 0.000 2.083 65 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 65 L C 2.449 178.824 176.870 -0.826 0.000 1.083 65 L CA 1.689 56.093 54.840 -0.727 0.000 0.752 65 L CB -0.789 40.689 42.059 -0.968 0.000 0.899 65 L HN 0.191 nan 8.230 nan 0.000 0.433 66 E N 0.981 120.792 120.200 -0.649 0.000 2.118 66 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 66 E C 1.832 178.316 176.600 -0.193 0.000 0.992 66 E CA 1.600 57.859 56.400 -0.235 0.000 0.804 66 E CB 0.046 29.736 29.700 -0.017 0.000 0.741 66 E HN 0.308 nan 8.360 nan 0.000 0.458 67 K N -0.415 119.823 120.400 -0.269 0.000 2.404 67 K HA 0.186 4.506 4.320 -0.000 0.000 0.194 67 K C 0.095 176.509 176.600 -0.311 0.000 1.023 67 K CA -0.291 55.858 56.287 -0.230 0.000 1.094 67 K CB 0.230 32.620 32.500 -0.183 0.000 0.841 67 K HN 0.136 nan 8.250 nan 0.000 0.523 68 L N 3.230 124.181 121.223 -0.453 0.000 2.540 68 L HA 0.012 4.352 4.340 -0.000 0.000 0.276 68 L C -2.123 174.625 176.870 -0.202 0.000 1.212 68 L CA -1.505 53.098 54.840 -0.395 0.000 0.893 68 L CB 0.225 42.061 42.059 -0.371 0.000 1.138 68 L HN -0.129 nan 8.230 nan 0.000 0.491 69 P HA -0.056 nan 4.420 nan 0.000 0.266 69 P C -0.703 176.560 177.300 -0.061 0.000 1.195 69 P CA -0.110 62.943 63.100 -0.078 0.000 0.768 69 P CB 0.360 32.027 31.700 -0.054 0.000 0.838 70 Q N 1.988 121.763 119.800 -0.042 0.000 2.263 70 Q HA 0.116 4.456 4.340 -0.000 0.000 0.289 70 Q C 1.143 177.131 176.000 -0.019 0.000 1.061 70 Q CA 1.398 57.186 55.803 -0.025 0.000 0.927 70 Q CB -0.448 28.280 28.738 -0.015 0.000 1.154 70 Q HN 0.863 nan 8.270 nan 0.000 0.378 71 G N 3.440 112.231 108.800 -0.015 0.000 2.199 71 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 71 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 71 G C -0.185 174.708 174.900 -0.012 0.000 0.982 71 G CA 0.295 45.389 45.100 -0.010 0.000 0.632 71 G HN 0.645 nan 8.290 nan 0.000 0.529 72 E N 0.464 120.651 120.200 -0.021 0.000 2.313 72 E HA 0.597 4.947 4.350 -0.000 0.000 0.272 72 E C 0.015 176.599 176.600 -0.027 0.000 1.038 72 E CA -0.133 56.259 56.400 -0.013 0.000 0.863 72 E CB 0.895 30.591 29.700 -0.007 0.000 1.060 72 E HN 0.309 nan 8.360 nan 0.000 0.402 73 K N 0.933 121.319 120.400 -0.023 0.000 2.426 73 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 73 K C -0.952 175.604 176.600 -0.074 0.000 0.941 73 K CA -0.765 55.496 56.287 -0.043 0.000 0.808 73 K CB 2.186 34.668 32.500 -0.030 0.000 1.265 73 K HN 0.335 nan 8.250 nan 0.000 0.432 74 V N -1.024 118.823 119.914 -0.113 0.000 3.046 74 V HA 0.640 4.760 4.120 -0.000 0.000 0.316 74 V C -0.483 175.497 176.094 -0.190 0.000 1.104 74 V CA -1.060 61.123 62.300 -0.195 0.000 1.006 74 V CB 1.603 33.278 31.823 -0.247 0.000 1.058 74 V HN 0.658 nan 8.190 nan 0.000 0.440 75 I N 2.697 123.102 120.570 -0.276 0.000 2.330 75 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 75 I C -0.396 175.646 176.117 -0.126 0.000 1.001 75 I CA -0.311 60.869 61.300 -0.200 0.000 1.193 75 I CB 1.329 39.140 38.000 -0.316 0.000 1.345 75 I HN 0.485 nan 8.210 nan 0.000 0.461 76 I N 7.099 127.594 120.570 -0.124 0.000 2.342 76 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 76 I C -0.312 175.689 176.117 -0.193 0.000 1.010 76 I CA -0.636 60.566 61.300 -0.163 0.000 1.308 76 I CB 1.240 39.151 38.000 -0.148 0.000 1.400 76 I HN 0.195 nan 8.210 nan 0.000 0.488 77 V N 5.613 125.381 119.914 -0.242 0.000 2.370 77 V HA 0.643 4.763 4.120 -0.000 0.000 0.283 77 V C 0.494 176.426 176.094 -0.270 0.000 1.023 77 V CA -0.440 61.694 62.300 -0.276 0.000 0.857 77 V CB 1.351 32.950 31.823 -0.374 0.000 0.985 77 V HN 0.916 nan 8.190 nan 0.000 0.443 78 G N 3.762 112.460 108.800 -0.170 0.000 2.566 78 G HA2 0.722 4.682 3.960 -0.000 0.000 0.311 78 G HA3 0.722 4.682 3.960 -0.000 0.000 0.311 78 G C -0.862 174.085 174.900 0.078 0.000 1.322 78 G CA -0.588 44.491 45.100 -0.035 0.000 0.969 78 G HN 0.802 nan 8.290 nan 0.000 0.490 79 E N 1.113 121.385 120.200 0.121 0.000 2.202 79 E HA 0.664 5.013 4.350 -0.000 0.000 0.272 79 E C 0.389 176.973 176.600 -0.025 0.000 0.951 79 E CA -0.315 56.080 56.400 -0.008 0.000 0.813 79 E CB 1.731 31.245 29.700 -0.310 0.000 1.151 79 E HN 0.830 nan 8.360 nan 0.000 0.398 83 G N 0.647 109.616 108.800 0.281 0.000 2.448 83 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.219 83 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.219 83 G C 1.322 176.340 174.900 0.197 0.000 1.127 83 G CA 1.406 46.742 45.100 0.395 0.000 0.766 83 G HN 0.440 nan 8.290 nan 0.000 0.552 84 L N 0.382 121.679 121.223 0.123 0.000 2.156 84 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 84 L C 2.604 179.505 176.870 0.053 0.000 1.095 84 L CA 0.558 55.373 54.840 -0.042 0.000 0.770 84 L CB -0.273 41.610 42.059 -0.293 0.000 0.914 84 L HN 0.152 nan 8.230 nan 0.000 0.439 85 N N 0.341 119.183 118.700 0.238 0.000 2.171 85 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 85 N C 1.960 177.487 175.510 0.028 0.000 1.021 85 N CA 1.293 54.463 53.050 0.200 0.000 0.854 85 N CB -0.026 38.553 38.487 0.154 0.000 0.994 85 N HN 0.336 nan 8.380 nan 0.000 0.426 86 I N 1.599 122.150 120.570 -0.031 0.000 2.163 86 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 86 I C 2.491 178.536 176.117 -0.120 0.000 1.085 86 I CA 1.117 62.377 61.300 -0.067 0.000 1.347 86 I CB -0.380 37.546 38.000 -0.123 0.000 1.044 86 I HN 0.065 nan 8.210 nan 0.000 0.408 87 A N 0.920 123.474 122.820 -0.443 0.000 1.902 87 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 87 A C 2.292 179.481 177.584 -0.659 0.000 1.181 87 A CA 1.474 52.850 52.037 -1.102 0.000 0.623 87 A CB -0.786 16.838 19.000 -2.292 0.000 0.818 87 A HN 0.385 nan 8.150 nan 0.000 0.443 88 I N -0.405 119.978 120.570 -0.312 0.000 2.226 88 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 88 I C 2.914 179.082 176.117 0.085 0.000 1.100 88 I CA 1.096 62.431 61.300 0.059 0.000 1.374 88 I CB -0.226 37.888 38.000 0.191 0.000 1.057 88 I HN 0.362 nan 8.210 nan 0.000 0.413 89 A N 0.417 123.285 122.820 0.080 0.000 1.929 89 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 89 A C 2.488 180.188 177.584 0.194 0.000 1.176 89 A CA 1.424 53.569 52.037 0.181 0.000 0.628 89 A CB -0.663 18.421 19.000 0.139 0.000 0.816 89 A HN 0.401 nan 8.150 nan 0.000 0.444 90 A N -0.182 122.713 122.820 0.126 0.000 1.969 90 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 90 A C 1.689 179.355 177.584 0.138 0.000 1.169 90 A CA 1.730 53.861 52.037 0.157 0.000 0.635 90 A CB -0.445 18.697 19.000 0.238 0.000 0.810 90 A HN 0.397 nan 8.150 nan 0.000 0.445 91 D N -0.559 119.916 120.400 0.124 0.000 2.219 91 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 91 D C 2.181 178.483 176.300 0.004 0.000 0.970 91 D CA 0.833 54.897 54.000 0.108 0.000 0.851 91 D CB -0.116 40.782 40.800 0.163 0.000 0.943 91 D HN 0.473 nan 8.370 nan 0.000 0.488 92 R N -1.002 119.451 120.500 -0.079 0.000 2.156 92 R HA 0.056 4.396 4.340 -0.000 0.000 0.207 92 R C 0.606 176.532 176.300 -0.624 0.000 1.040 92 R CA 0.498 56.370 56.100 -0.381 0.000 1.013 92 R CB 0.278 30.239 30.300 -0.565 0.000 0.931 92 R HN 0.249 nan 8.270 nan 0.000 0.465 93 Y N -0.325 119.996 120.300 0.034 0.000 2.672 93 Y HA 0.138 4.688 4.550 -0.000 0.000 0.272 93 Y C 1.195 177.104 175.900 0.016 0.000 1.055 93 Y CA -0.442 57.667 58.100 0.016 0.000 1.151 93 Y CB 0.792 39.255 38.460 0.004 0.000 1.190 93 Y HN -0.196 nan 8.280 nan 0.000 0.574 94 V N 0.399 120.372 119.914 0.099 0.000 2.546 94 V HA -0.281 3.839 4.120 -0.000 0.000 0.254 94 V C 1.359 177.492 176.094 0.064 0.000 1.076 94 V CA 2.493 64.843 62.300 0.082 0.000 1.087 94 V CB 0.070 31.928 31.823 0.058 0.000 0.674 94 V HN 0.465 nan 8.190 nan 0.000 0.470 95 D N -0.599 119.840 120.400 0.065 0.000 2.349 95 D HA 0.010 4.650 4.640 -0.000 0.000 0.224 95 D C 1.763 178.088 176.300 0.042 0.000 1.029 95 D CA 0.492 54.519 54.000 0.045 0.000 0.879 95 D CB 0.082 40.904 40.800 0.038 0.000 0.906 95 D HN 0.556 nan 8.370 nan 0.000 0.528 96 K N -0.020 120.416 120.400 0.060 0.000 2.358 96 K HA 0.232 4.552 4.320 -0.000 0.000 0.197 96 K C 0.506 177.104 176.600 -0.003 0.000 1.025 96 K CA 0.039 56.338 56.287 0.020 0.000 1.104 96 K CB 1.604 34.109 32.500 0.009 0.000 0.855 96 K HN 0.075 nan 8.250 nan 0.000 0.531 97 I N 1.112 121.690 120.570 0.013 0.000 2.354 97 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 97 I C 0.947 177.045 176.117 -0.030 0.000 1.007 97 I CA -0.356 60.938 61.300 -0.010 0.000 1.167 97 I CB 1.767 39.781 38.000 0.023 0.000 1.320 97 I HN -0.023 nan 8.210 nan 0.000 0.458 98 A N 5.347 128.137 122.820 -0.050 0.000 1.968 98 A HA 0.520 4.840 4.320 -0.000 0.000 0.217 98 A C 0.998 178.525 177.584 -0.094 0.000 1.169 98 A CA 1.210 53.223 52.037 -0.040 0.000 0.638 98 A CB 0.071 19.055 19.000 -0.026 0.000 0.812 98 A HN 0.802 nan 8.150 nan 0.000 0.446 99 A N -2.614 120.143 122.820 -0.105 0.000 2.590 99 A HA 0.554 4.874 4.320 -0.000 0.000 0.294 99 A C -0.158 177.378 177.584 -0.080 0.000 1.046 99 A CA -0.001 51.940 52.037 -0.161 0.000 0.684 99 A CB -0.104 18.764 19.000 -0.219 0.000 1.279 99 A HN 1.190 nan 8.150 nan 0.000 0.415 100 G N -0.101 108.671 108.800 -0.046 0.000 2.356 100 G HA2 0.606 4.566 3.960 -0.000 0.000 0.322 100 G HA3 0.606 4.566 3.960 -0.000 0.000 0.322 100 G C -0.946 173.859 174.900 -0.158 0.000 1.125 100 G CA -0.445 44.578 45.100 -0.129 0.000 0.885 100 G HN 1.186 nan 8.290 nan 0.000 0.467 101 V N 2.064 121.804 119.914 -0.291 0.000 2.495 101 V HA 0.476 4.595 4.120 -0.000 0.000 0.298 101 V C -1.021 174.869 176.094 -0.340 0.000 1.031 101 V CA -0.688 61.536 62.300 -0.126 0.000 0.871 101 V CB 1.377 33.190 31.823 -0.017 0.000 0.988 101 V HN 0.593 nan 8.190 nan 0.000 0.432 102 F N 3.797 123.789 119.950 0.069 0.000 2.361 102 F HA 0.413 4.940 4.527 -0.000 0.000 0.364 102 F C 0.360 176.100 175.800 -0.100 0.000 1.117 102 F CA -0.436 57.566 58.000 0.003 0.000 1.071 102 F CB 0.860 39.864 39.000 0.007 0.000 1.188 102 F HN 0.534 nan 8.300 nan 0.000 0.464 103 H N 5.594 124.640 119.070 -0.041 0.000 2.661 103 H HA 0.221 4.777 4.556 -0.000 0.000 0.290 103 H C 0.046 175.275 175.328 -0.164 0.000 1.082 103 H CA -0.405 55.592 56.048 -0.084 0.000 1.234 103 H CB 0.175 29.931 29.762 -0.010 0.000 1.387 103 H HN 0.665 nan 8.280 nan 0.000 0.476 104 N N 2.710 121.295 118.700 -0.191 0.000 2.707 104 N HA -0.231 4.509 4.740 -0.000 0.000 0.253 104 N C -0.673 174.751 175.510 -0.144 0.000 0.998 104 N CA 1.167 54.152 53.050 -0.108 0.000 0.751 104 N CB -0.850 37.502 38.487 -0.226 0.000 0.920 104 N HN 0.564 nan 8.380 nan 0.000 0.539 105 S N -0.447 115.298 115.700 0.074 0.000 2.568 105 S HA 0.601 5.071 4.470 -0.000 0.000 0.302 105 S C -0.034 174.961 174.600 0.658 0.000 1.082 105 S CA -0.815 57.584 58.200 0.332 0.000 1.009 105 S CB 1.137 64.531 63.200 0.324 0.000 1.069 105 S HN 0.171 nan 8.310 nan 0.000 0.500 106 L N 2.905 124.603 121.223 0.791 0.000 2.525 106 L HA 0.242 4.582 4.340 -0.000 0.000 0.278 106 L C -0.202 176.942 176.870 0.456 0.000 1.218 106 L CA 0.571 55.783 54.840 0.620 0.000 0.878 106 L CB 0.237 42.603 42.059 0.512 0.000 1.127 106 L HN 0.620 nan 8.230 nan 0.000 0.492 107 L N 7.382 128.775 121.223 0.284 0.000 2.387 107 L HA 0.542 4.882 4.340 -0.000 0.000 0.259 107 L C -2.296 174.638 176.870 0.106 0.000 1.050 107 L CA -1.608 53.251 54.840 0.030 0.000 0.922 107 L CB 0.745 42.784 42.059 -0.032 0.000 1.280 107 L HN 0.416 nan 8.230 nan 0.000 0.449 108 P HA 0.242 nan 4.420 nan 0.000 0.271 108 P C -1.278 176.068 177.300 0.076 0.000 1.244 108 P CA -0.062 63.137 63.100 0.165 0.000 0.793 108 P CB 0.580 32.333 31.700 0.087 0.000 0.984 109 D N -2.427 117.992 120.400 0.031 0.000 2.758 109 D HA 0.263 4.903 4.640 -0.000 0.000 0.279 109 D C 0.356 176.632 176.300 -0.039 0.000 1.111 109 D CA -0.464 53.257 54.000 -0.465 0.000 1.109 109 D CB -0.343 40.126 40.800 -0.550 0.000 1.428 109 D HN 0.339 nan 8.370 nan 0.000 0.586 110 T N -3.001 111.468 114.554 -0.142 0.000 3.014 110 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 110 T C 1.678 176.347 174.700 -0.050 0.000 1.060 110 T CA 0.730 62.852 62.100 0.037 0.000 1.040 110 T CB -0.487 68.432 68.868 0.085 0.000 0.971 110 T HN 0.411 nan 8.240 nan 0.000 0.497 111 V N -1.366 118.458 119.914 -0.150 0.000 3.235 111 V HA 0.361 4.481 4.120 -0.000 0.000 0.259 111 V C 0.541 176.398 176.094 -0.395 0.000 1.133 111 V CA 0.034 62.165 62.300 -0.282 0.000 1.128 111 V CB -1.073 30.508 31.823 -0.403 0.000 0.757 111 V HN 0.479 nan 8.190 nan 0.000 0.469 112 H N -0.241 118.691 119.070 -0.231 0.000 2.676 112 H HA 0.657 5.212 4.556 -0.000 0.000 0.352 112 H C 0.355 175.578 175.328 -0.175 0.000 1.193 112 H CA 0.036 55.881 56.048 -0.338 0.000 1.243 112 H CB 1.394 30.646 29.762 -0.850 0.000 1.751 112 H HN 0.213 nan 8.280 nan 0.000 0.567 113 S N 1.000 116.707 115.700 0.011 0.000 2.558 113 S HA -0.057 4.413 4.470 -0.000 0.000 0.287 113 S C -1.390 173.205 174.600 -0.008 0.000 1.321 113 S CA -0.939 57.254 58.200 -0.011 0.000 1.048 113 S CB 0.233 63.453 63.200 0.034 0.000 0.844 113 S HN 0.482 nan 8.310 nan 0.000 0.512 114 P HA -0.159 nan 4.420 nan 0.000 0.218 114 P C 1.317 178.656 177.300 0.064 0.000 1.152 114 P CA 1.854 64.856 63.100 -0.162 0.000 0.857 114 P CB -0.119 31.338 31.700 -0.406 0.000 0.787 115 S N -3.212 112.525 115.700 0.062 0.000 2.607 115 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 115 S C 1.756 176.442 174.600 0.143 0.000 0.969 115 S CA -0.091 58.158 58.200 0.083 0.000 0.927 115 S CB -1.372 61.859 63.200 0.051 0.000 0.772 115 S HN 0.101 nan 8.310 nan 0.000 0.533 116 Y N 3.992 124.324 120.300 0.054 0.000 2.165 116 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 116 Y C 2.627 178.594 175.900 0.111 0.000 1.155 116 Y CA 2.007 60.141 58.100 0.057 0.000 1.164 116 Y CB -1.034 37.467 38.460 0.069 0.000 0.978 116 Y HN 0.498 nan 8.280 nan 0.000 0.513 117 T N -3.354 111.280 114.554 0.133 0.000 3.023 117 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 117 T C 1.938 176.694 174.700 0.094 0.000 1.093 117 T CA 1.008 63.209 62.100 0.168 0.000 1.129 117 T CB -0.923 68.156 68.868 0.352 0.000 0.899 117 T HN 0.149 nan 8.240 nan 0.000 0.491 118 V N 1.611 121.556 119.914 0.052 0.000 2.358 118 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 118 V C 2.741 178.787 176.094 -0.079 0.000 1.047 118 V CA 1.872 64.178 62.300 0.009 0.000 1.035 118 V CB -0.710 31.128 31.823 0.024 0.000 0.658 118 V HN 0.465 nan 8.190 nan 0.000 0.452 119 E N 0.001 120.141 120.200 -0.100 0.000 2.038 119 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 119 E C 2.356 178.803 176.600 -0.255 0.000 1.000 119 E CA 1.254 57.560 56.400 -0.155 0.000 0.803 119 E CB -0.107 29.515 29.700 -0.130 0.000 0.750 119 E HN 0.390 nan 8.360 nan 0.000 0.448 120 K N 0.436 120.612 120.400 -0.374 0.000 2.057 120 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 120 K C 2.287 178.635 176.600 -0.419 0.000 1.049 120 K CA 0.708 56.702 56.287 -0.489 0.000 0.931 120 K CB -0.681 31.300 32.500 -0.865 0.000 0.714 120 K HN 0.148 nan 8.250 nan 0.000 0.440 121 L N 1.271 122.163 121.223 -0.551 0.000 2.042 121 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 121 L C 2.103 178.720 176.870 -0.422 0.000 1.076 121 L CA 1.353 55.554 54.840 -1.064 0.000 0.749 121 L CB -0.320 41.089 42.059 -1.083 0.000 0.893 121 L HN 0.056 nan 8.230 nan 0.000 0.432 122 L N -0.655 120.454 121.223 -0.190 0.000 2.275 122 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 122 L C 2.500 179.329 176.870 -0.068 0.000 1.119 122 L CA 1.243 56.068 54.840 -0.025 0.000 0.790 122 L CB -0.572 41.444 42.059 -0.072 0.000 0.919 122 L HN 0.455 nan 8.230 nan 0.000 0.443 123 E N 0.103 120.211 120.200 -0.154 0.000 2.072 123 E HA -0.217 4.133 4.350 -0.000 0.000 0.190 123 E C 2.336 178.862 176.600 -0.123 0.000 0.982 123 E CA 1.365 57.675 56.400 -0.148 0.000 0.803 123 E CB 0.119 29.697 29.700 -0.204 0.000 0.755 123 E HN 0.414 nan 8.360 nan 0.000 0.453 124 S N -0.638 114.969 115.700 -0.155 0.000 2.406 124 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 124 S C 0.593 175.216 174.600 0.038 0.000 1.020 124 S CA 0.355 58.508 58.200 -0.078 0.000 0.965 124 S CB 0.030 63.150 63.200 -0.132 0.000 0.798 124 S HN 0.269 nan 8.310 nan 0.000 0.488 125 F N 2.542 122.415 119.950 -0.129 0.000 2.931 125 F HA 0.493 5.020 4.527 -0.000 0.000 0.375 125 F C -2.547 173.343 175.800 0.150 0.000 1.243 125 F CA -1.944 56.032 58.000 -0.040 0.000 1.206 125 F CB 2.031 40.943 39.000 -0.146 0.000 1.643 125 F HN -0.030 nan 8.300 nan 0.000 0.593 126 P HA 0.041 nan 4.420 nan 0.000 0.245 126 P C -0.303 177.023 177.300 0.044 0.000 1.203 126 P CA 0.606 63.713 63.100 0.012 0.000 0.792 126 P CB 0.502 32.160 31.700 -0.069 0.000 0.997 127 D N -0.447 119.856 120.400 -0.162 0.000 2.453 127 D HA 0.165 4.805 4.640 -0.000 0.000 0.238 127 D C -0.606 175.709 176.300 0.024 0.000 1.088 127 D CA -0.593 53.379 54.000 -0.047 0.000 0.854 127 D CB 0.232 40.942 40.800 -0.151 0.000 1.076 127 D HN -0.181 nan 8.370 nan 0.000 0.533 128 W N 4.821 126.132 121.300 0.019 0.000 3.391 128 W HA 0.307 4.967 4.660 -0.000 0.000 0.372 128 W C 1.232 177.835 176.519 0.141 0.000 1.171 128 W CA -0.519 56.954 57.345 0.213 0.000 1.862 128 W CB -0.541 29.088 29.460 0.282 0.000 1.048 128 W HN 0.494 nan 8.180 nan 0.000 0.726 129 R N 0.272 120.911 120.500 0.232 0.000 3.943 129 R HA -0.294 4.046 4.340 -0.000 0.000 0.368 129 R C 0.952 177.326 176.300 0.123 0.000 0.242 129 R CA 2.052 58.237 56.100 0.141 0.000 1.197 129 R CB -1.826 28.558 30.300 0.138 0.000 0.990 129 R HN 0.202 nan 8.270 nan 0.000 0.565 130 D N 2.210 122.671 120.400 0.103 0.000 2.336 130 D HA 0.023 4.663 4.640 -0.000 0.000 0.229 130 D C -0.016 176.293 176.300 0.015 0.000 1.061 130 D CA 0.435 54.466 54.000 0.052 0.000 0.875 130 D CB -0.324 40.500 40.800 0.040 0.000 0.904 130 D HN 0.262 nan 8.370 nan 0.000 0.525 131 T N 1.279 115.860 114.554 0.044 0.000 2.940 131 T HA 0.078 4.428 4.350 -0.000 0.000 0.309 131 T C 0.306 174.800 174.700 -0.345 0.000 1.056 131 T CA 0.176 62.217 62.100 -0.098 0.000 1.137 131 T CB 1.047 69.918 68.868 0.004 0.000 0.976 131 T HN 0.139 nan 8.240 nan 0.000 0.547 132 E N 1.097 121.052 120.200 -0.410 0.000 2.221 132 E HA 0.471 4.821 4.350 -0.000 0.000 0.268 132 E C -1.152 174.937 176.600 -0.853 0.000 0.933 132 E CA -0.696 55.414 56.400 -0.483 0.000 0.809 132 E CB 1.486 31.027 29.700 -0.264 0.000 1.190 132 E HN 0.566 nan 8.360 nan 0.000 0.406 133 Y N 0.473 120.364 120.300 -0.681 0.000 2.524 133 Y HA 0.551 5.101 4.550 -0.000 0.000 0.344 133 Y C -0.552 174.633 175.900 -1.192 0.000 1.012 133 Y CA -0.758 56.957 58.100 -0.642 0.000 1.068 133 Y CB 1.303 39.554 38.460 -0.349 0.000 1.249 133 Y HN 0.404 nan 8.280 nan 0.000 0.468 134 F N -1.014 119.021 119.950 0.143 0.000 2.715 134 F HA 0.741 5.267 4.527 -0.000 0.000 0.318 134 F C -0.413 175.431 175.800 0.074 0.000 1.141 134 F CA -1.081 56.974 58.000 0.092 0.000 0.950 134 F CB 2.088 41.140 39.000 0.085 0.000 1.374 134 F HN 0.360 nan 8.300 nan 0.000 0.477 135 T N -0.874 113.829 114.554 0.248 0.000 2.883 135 T HA 0.844 5.194 4.350 -0.000 0.000 0.301 135 T C -1.246 173.579 174.700 0.208 0.000 1.158 135 T CA -0.784 61.384 62.100 0.113 0.000 1.007 135 T CB 2.169 71.038 68.868 0.001 0.000 1.186 135 T HN 0.718 nan 8.240 nan 0.000 0.499 136 F N -1.500 118.485 119.950 0.058 0.000 2.664 136 F HA 0.827 5.354 4.527 -0.000 0.000 0.317 136 F C -0.758 175.071 175.800 0.049 0.000 1.108 136 F CA -1.176 56.857 58.000 0.054 0.000 0.957 136 F CB 1.047 40.080 39.000 0.055 0.000 1.365 136 F HN 0.567 nan 8.300 nan 0.000 0.475 137 T N 2.598 117.260 114.554 0.180 0.000 2.799 137 T HA 0.317 4.666 4.350 -0.000 0.000 0.286 137 T C -0.080 174.764 174.700 0.240 0.000 0.973 137 T CA -0.648 61.500 62.100 0.080 0.000 1.035 137 T CB 0.637 69.559 68.868 0.090 0.000 0.932 137 T HN 0.793 nan 8.240 nan 0.000 0.469 138 N N 2.908 121.697 118.700 0.148 0.000 2.431 138 N HA 0.175 4.915 4.740 -0.000 0.000 0.289 138 N C 1.324 176.952 175.510 0.197 0.000 1.277 138 N CA -1.013 52.215 53.050 0.297 0.000 0.972 138 N CB 0.175 38.808 38.487 0.242 0.000 1.143 138 N HN 0.657 nan 8.380 nan 0.000 0.578 139 I N -4.287 116.387 120.570 0.174 0.000 3.001 139 I HA -0.013 4.157 4.170 -0.000 0.000 0.268 139 I C 0.662 176.831 176.117 0.088 0.000 1.267 139 I CA 1.048 62.418 61.300 0.117 0.000 1.472 139 I CB -0.785 37.274 38.000 0.099 0.000 1.089 139 I HN 0.574 nan 8.210 nan 0.000 0.468 140 T N -2.297 112.308 114.554 0.085 0.000 3.145 140 T HA 0.553 4.903 4.350 -0.000 0.000 0.255 140 T C 1.364 176.096 174.700 0.052 0.000 1.039 140 T CA 0.212 62.349 62.100 0.061 0.000 0.928 140 T CB 0.592 69.494 68.868 0.056 0.000 1.029 140 T HN 0.626 nan 8.240 nan 0.000 0.554 141 G N 1.141 109.976 108.800 0.058 0.000 2.213 141 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 141 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 141 G C -0.173 174.741 174.900 0.023 0.000 0.992 141 G CA -0.314 44.810 45.100 0.041 0.000 0.632 141 G HN 0.583 nan 8.290 nan 0.000 0.511 142 E N 1.092 121.304 120.200 0.021 0.000 2.390 142 E HA 0.514 4.864 4.350 -0.000 0.000 0.261 142 E C 0.193 176.753 176.600 -0.066 0.000 1.076 142 E CA 0.509 56.903 56.400 -0.011 0.000 0.905 142 E CB 0.618 30.320 29.700 0.004 0.000 0.984 142 E HN 0.109 nan 8.360 nan 0.000 0.427 143 T N 3.201 117.696 114.554 -0.099 0.000 2.733 143 T HA 0.312 4.662 4.350 -0.000 0.000 0.294 143 T C -0.116 174.425 174.700 -0.264 0.000 0.956 143 T CA -0.578 61.422 62.100 -0.165 0.000 0.987 143 T CB 0.145 68.951 68.868 -0.104 0.000 0.920 143 T HN 0.182 nan 8.240 nan 0.000 0.470 144 I N 3.314 123.566 120.570 -0.531 0.000 2.385 144 I HA 0.297 4.467 4.170 -0.000 0.000 0.294 144 I C 0.836 176.660 176.117 -0.488 0.000 0.988 144 I CA -0.539 60.396 61.300 -0.609 0.000 1.265 144 I CB 1.426 38.777 38.000 -1.081 0.000 1.388 144 I HN 0.487 nan 8.210 nan 0.000 0.480 145 T N 4.921 119.291 114.554 -0.307 0.000 2.767 145 T HA 0.463 4.813 4.350 -0.000 0.000 0.284 145 T C 0.415 175.071 174.700 -0.074 0.000 0.973 145 T CA -0.455 61.558 62.100 -0.146 0.000 0.996 145 T CB 1.097 69.887 68.868 -0.130 0.000 0.927 145 T HN 0.761 nan 8.240 nan 0.000 0.456 146 T N 1.164 115.787 114.554 0.115 0.000 2.952 146 T HA 0.828 5.178 4.350 -0.000 0.000 0.286 146 T C -0.206 174.666 174.700 0.287 0.000 1.024 146 T CA -1.094 61.120 62.100 0.190 0.000 1.029 146 T CB 1.169 70.211 68.868 0.291 0.000 1.094 146 T HN 0.673 nan 8.240 nan 0.000 0.515 147 M N -0.062 119.666 119.600 0.213 0.000 2.619 147 M HA 0.684 5.164 4.480 -0.000 0.000 0.297 147 M C -1.134 175.282 176.300 0.193 0.000 1.229 147 M CA -1.116 54.249 55.300 0.108 0.000 0.860 147 M CB 2.519 35.078 32.600 -0.068 0.000 1.741 147 M HN 0.636 nan 8.290 nan 0.000 0.462 148 K N 2.328 122.827 120.400 0.166 0.000 2.483 148 K HA 0.587 4.907 4.320 -0.000 0.000 0.256 148 K C -1.558 175.084 176.600 0.070 0.000 0.961 148 K CA -0.537 55.841 56.287 0.152 0.000 0.873 148 K CB 1.375 34.005 32.500 0.217 0.000 1.107 148 K HN 0.853 nan 8.250 nan 0.000 0.432 149 L N 3.011 124.320 121.223 0.143 0.000 2.456 149 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 149 L C 1.073 178.031 176.870 0.147 0.000 1.189 149 L CA -0.293 54.667 54.840 0.200 0.000 0.846 149 L CB 0.579 42.820 42.059 0.303 0.000 1.111 149 L HN 0.764 nan 8.230 nan 0.000 0.475 150 G N 1.076 109.963 108.800 0.144 0.000 2.444 150 G HA2 0.262 4.221 3.960 -0.000 0.000 0.268 150 G HA3 0.262 4.221 3.960 -0.000 0.000 0.268 150 G C 0.413 175.490 174.900 0.295 0.000 1.203 150 G CA -0.474 44.674 45.100 0.081 0.000 0.835 150 G HN 0.473 nan 8.290 nan 0.000 0.543 151 F N 1.260 121.280 119.950 0.117 0.000 2.325 151 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 151 F C 2.632 178.543 175.800 0.185 0.000 1.090 151 F CA 0.126 58.227 58.000 0.168 0.000 1.392 151 F CB -0.684 38.399 39.000 0.138 0.000 1.053 151 F HN 0.213 nan 8.300 nan 0.000 0.521 152 V N -0.223 119.875 119.914 0.306 0.000 2.379 152 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 152 V C 2.415 178.611 176.094 0.169 0.000 1.044 152 V CA 1.146 63.555 62.300 0.181 0.000 1.036 152 V CB -0.759 31.141 31.823 0.129 0.000 0.664 152 V HN 0.241 nan 8.190 nan 0.000 0.453 153 L N -0.517 120.826 121.223 0.200 0.000 2.017 153 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 153 L C 2.221 179.219 176.870 0.212 0.000 1.073 153 L CA 1.887 56.838 54.840 0.186 0.000 0.745 153 L CB -0.533 41.649 42.059 0.204 0.000 0.894 153 L HN 0.148 nan 8.230 nan 0.000 0.432 154 L N -0.422 120.992 121.223 0.317 0.000 1.989 154 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 154 L C 2.777 179.844 176.870 0.327 0.000 1.071 154 L CA 1.761 56.860 54.840 0.430 0.000 0.749 154 L CB -1.006 41.324 42.059 0.452 0.000 0.890 154 L HN 0.312 nan 8.230 nan 0.000 0.431 155 R N -0.062 120.488 120.500 0.084 0.000 2.075 155 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 155 R C 2.156 178.397 176.300 -0.098 0.000 1.126 155 R CA 1.665 57.564 56.100 -0.335 0.000 0.963 155 R CB -0.280 29.710 30.300 -0.516 0.000 0.858 155 R HN 0.504 nan 8.270 nan 0.000 0.435 156 E N -1.346 118.856 120.200 0.002 0.000 2.216 156 E HA 0.048 4.398 4.350 -0.000 0.000 0.192 156 E C 1.399 178.022 176.600 0.038 0.000 0.973 156 E CA 0.767 57.177 56.400 0.017 0.000 0.851 156 E CB 0.159 29.879 29.700 0.033 0.000 0.804 156 E HN 0.394 nan 8.360 nan 0.000 0.477 157 N N -0.243 118.485 118.700 0.047 0.000 2.436 157 N HA 0.008 4.748 4.740 -0.000 0.000 0.178 157 N C 1.360 176.821 175.510 -0.083 0.000 1.026 157 N CA 0.445 53.474 53.050 -0.036 0.000 0.880 157 N CB 0.289 38.717 38.487 -0.098 0.000 1.061 157 N HN -0.065 nan 8.380 nan 0.000 0.434 158 L N -0.901 120.334 121.223 0.019 0.000 2.189 158 L HA 0.214 4.554 4.340 -0.000 0.000 0.199 158 L C 0.392 177.235 176.870 -0.046 0.000 1.074 158 L CA 1.153 56.000 54.840 0.011 0.000 0.783 158 L CB -0.238 41.922 42.059 0.169 0.000 0.955 158 L HN 0.082 nan 8.230 nan 0.000 0.460 159 F N -0.369 119.644 119.950 0.105 0.000 2.798 159 F HA 0.127 4.654 4.527 -0.000 0.000 0.291 159 F C 1.851 177.660 175.800 0.014 0.000 1.174 159 F CA -0.104 57.953 58.000 0.095 0.000 1.392 159 F CB -0.970 38.137 39.000 0.178 0.000 0.966 159 F HN -0.048 nan 8.300 nan 0.000 0.509 160 T N -0.559 114.056 114.554 0.102 0.000 2.620 160 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 160 T C 1.852 176.571 174.700 0.032 0.000 1.044 160 T CA 1.516 63.642 62.100 0.043 0.000 1.161 160 T CB -0.025 68.858 68.868 0.024 0.000 0.862 160 T HN 0.084 nan 8.240 nan 0.000 0.438 161 K N 0.208 120.632 120.400 0.040 0.000 2.399 161 K HA 0.287 4.607 4.320 -0.000 0.000 0.204 161 K C -0.042 176.594 176.600 0.059 0.000 1.023 161 K CA -0.142 56.165 56.287 0.033 0.000 1.127 161 K CB -0.090 32.418 32.500 0.014 0.000 0.856 161 K HN 0.331 nan 8.250 nan 0.000 0.514 162 C N 1.542 120.911 119.300 0.114 0.000 2.539 162 C HA 0.194 4.654 4.460 -0.000 0.000 0.392 162 C C 1.381 176.457 174.990 0.144 0.000 1.269 162 C CA -0.316 58.807 59.018 0.174 0.000 2.250 162 C CB 0.606 28.572 27.740 0.376 0.000 2.584 162 C HN 0.354 nan 8.230 nan 0.000 0.589 163 T N 2.557 117.191 114.554 0.133 0.000 2.906 163 T HA -0.061 4.289 4.350 -0.000 0.000 0.329 163 T C 1.017 175.796 174.700 0.131 0.000 1.091 163 T CA 0.475 62.640 62.100 0.109 0.000 1.127 163 T CB 0.206 69.134 68.868 0.100 0.000 1.035 163 T HN 0.700 nan 8.240 nan 0.000 0.547 164 D N 2.417 122.876 120.400 0.098 0.000 2.144 164 D HA -0.047 4.592 4.640 -0.000 0.000 0.199 164 D C 2.182 178.523 176.300 0.069 0.000 0.984 164 D CA 1.404 55.468 54.000 0.108 0.000 0.834 164 D CB -0.497 40.344 40.800 0.068 0.000 0.955 164 D HN 0.732 nan 8.370 nan 0.000 0.465 165 G N 0.507 109.333 108.800 0.043 0.000 2.443 165 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 165 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 165 G C 1.565 176.466 174.900 0.002 0.000 1.131 165 G CA 0.332 45.434 45.100 0.002 0.000 0.775 165 G HN 0.124 nan 8.290 nan 0.000 0.547 166 E N -0.043 120.210 120.200 0.088 0.000 2.076 166 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 166 E C 2.015 178.621 176.600 0.010 0.000 0.979 166 E CA 0.478 56.966 56.400 0.147 0.000 0.807 166 E CB -0.484 29.388 29.700 0.287 0.000 0.761 166 E HN 0.500 nan 8.360 nan 0.000 0.454 167 Y N 2.214 122.440 120.300 -0.124 0.000 2.145 167 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 167 Y C 2.302 177.962 175.900 -0.401 0.000 1.145 167 Y CA 2.039 59.934 58.100 -0.342 0.000 1.148 167 Y CB -0.217 38.137 38.460 -0.176 0.000 0.981 167 Y HN -0.019 nan 8.280 nan 0.000 0.507 168 E N 0.487 120.381 120.200 -0.509 0.000 2.077 168 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 168 E C 2.377 178.652 176.600 -0.542 0.000 0.989 168 E CA 1.360 57.410 56.400 -0.583 0.000 0.800 168 E CB -0.710 28.801 29.700 -0.315 0.000 0.746 168 E HN 0.602 nan 8.360 nan 0.000 0.452 169 L N -0.206 120.767 121.223 -0.416 0.000 1.990 169 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 169 L C 2.265 178.717 176.870 -0.695 0.000 1.072 169 L CA 1.832 56.394 54.840 -0.464 0.000 0.755 169 L CB -0.714 41.149 42.059 -0.327 0.000 0.889 169 L HN 0.317 nan 8.230 nan 0.000 0.432 170 A N 0.140 122.535 122.820 -0.709 0.000 1.873 170 A HA -0.294 4.025 4.320 -0.000 0.000 0.218 170 A C 2.204 179.370 177.584 -0.697 0.000 1.193 170 A CA 2.307 53.885 52.037 -0.766 0.000 0.629 170 A CB -0.557 17.869 19.000 -0.955 0.000 0.826 170 A HN 0.501 nan 8.150 nan 0.000 0.447 171 K N -1.049 118.845 120.400 -0.843 0.000 2.097 171 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 171 K C 1.971 178.256 176.600 -0.525 0.000 1.049 171 K CA 1.680 57.447 56.287 -0.868 0.000 0.933 171 K CB -0.296 31.430 32.500 -1.291 0.000 0.717 171 K HN 0.541 nan 8.250 nan 0.000 0.442 172 M N 0.480 119.772 119.600 -0.513 0.000 2.394 172 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 172 M C 1.612 177.690 176.300 -0.370 0.000 1.073 172 M CA 1.031 56.104 55.300 -0.380 0.000 1.111 172 M CB 0.342 32.720 32.600 -0.369 0.000 1.401 172 M HN 0.033 nan 8.290 nan 0.000 0.448 173 V N -4.715 114.892 119.914 -0.511 0.000 3.398 173 V HA 0.305 4.425 4.120 -0.000 0.000 0.298 173 V C 0.352 176.291 176.094 -0.259 0.000 1.496 173 V CA -0.593 61.431 62.300 -0.460 0.000 1.044 173 V CB -0.353 30.996 31.823 -0.789 0.000 0.880 173 V HN 0.209 nan 8.190 nan 0.000 0.443 174 M N 2.327 121.814 119.600 -0.189 0.000 2.245 174 M HA 0.438 4.918 4.480 -0.000 0.000 0.344 174 M C 0.197 176.526 176.300 0.049 0.000 1.170 174 M CA 0.903 56.210 55.300 0.012 0.000 1.135 174 M CB 0.171 32.781 32.600 0.017 0.000 1.574 174 M HN 0.386 nan 8.290 nan 0.000 0.452 175 R N 2.362 122.921 120.500 0.099 0.000 2.905 175 R HA 0.539 4.878 4.340 -0.000 0.000 0.260 175 R C -0.741 175.624 176.300 0.107 0.000 1.086 175 R CA -1.194 54.956 56.100 0.084 0.000 0.978 175 R CB 1.516 31.874 30.300 0.097 0.000 1.215 175 R HN 0.581 nan 8.270 nan 0.000 0.480 176 K N -0.032 120.413 120.400 0.075 0.000 2.219 176 K HA 0.389 4.709 4.320 -0.000 0.000 0.258 176 K C 0.077 176.755 176.600 0.130 0.000 1.008 176 K CA -0.098 56.243 56.287 0.089 0.000 0.928 176 K CB 1.103 33.617 32.500 0.023 0.000 0.983 176 K HN 0.720 nan 8.250 nan 0.000 0.484 177 G N -0.545 108.336 108.800 0.134 0.000 2.788 177 G HA2 0.500 4.459 3.960 -0.000 0.000 0.293 177 G HA3 0.500 4.459 3.960 -0.000 0.000 0.293 177 G C -1.548 173.364 174.900 0.021 0.000 1.392 177 G CA -0.406 44.756 45.100 0.103 0.000 0.810 177 G HN 0.444 nan 8.290 nan 0.000 0.508 178 S N -1.660 113.975 115.700 -0.108 0.000 2.537 178 S HA 0.422 4.892 4.470 -0.000 0.000 0.271 178 S C 0.238 174.748 174.600 -0.150 0.000 1.148 178 S CA -0.640 57.389 58.200 -0.284 0.000 0.868 178 S CB 1.418 64.147 63.200 -0.783 0.000 1.115 178 S HN 0.515 nan 8.310 nan 0.000 0.461 179 L N 2.831 124.033 121.223 -0.035 0.000 2.509 179 L HA 0.384 4.724 4.340 -0.000 0.000 0.222 179 L C 0.129 177.235 176.870 0.393 0.000 1.123 179 L CA 0.201 55.189 54.840 0.247 0.000 0.856 179 L CB -0.471 41.659 42.059 0.117 0.000 0.985 179 L HN 0.865 nan 8.230 nan 0.000 0.456 180 F N 0.224 120.286 119.950 0.185 0.000 3.079 180 F HA -0.369 4.158 4.527 -0.000 0.000 0.274 180 F C 1.859 177.720 175.800 0.103 0.000 0.940 180 F CA 0.867 58.959 58.000 0.153 0.000 0.932 180 F CB -1.850 37.308 39.000 0.263 0.000 0.891 180 F HN 0.261 nan 8.300 nan 0.000 0.722 181 Q N 1.271 121.143 119.800 0.121 0.000 2.061 181 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 181 Q C 2.100 178.132 176.000 0.053 0.000 0.984 181 Q CA 2.263 58.105 55.803 0.066 0.000 0.846 181 Q CB -0.137 28.597 28.738 -0.006 0.000 0.902 181 Q HN 0.854 nan 8.270 nan 0.000 0.421 182 N N -1.274 117.443 118.700 0.029 0.000 2.289 182 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 182 N C 1.555 177.096 175.510 0.051 0.000 1.016 182 N CA 1.187 54.249 53.050 0.020 0.000 0.872 182 N CB -0.106 38.375 38.487 -0.010 0.000 0.973 182 N HN 0.012 nan 8.380 nan 0.000 0.433 183 V N 1.004 120.983 119.914 0.107 0.000 2.446 183 V HA -0.063 4.056 4.120 -0.000 0.000 0.244 183 V C 2.378 178.527 176.094 0.093 0.000 1.039 183 V CA 0.909 63.279 62.300 0.118 0.000 1.045 183 V CB -0.514 31.433 31.823 0.206 0.000 0.681 183 V HN 0.308 nan 8.190 nan 0.000 0.459 184 L N 0.416 121.706 121.223 0.113 0.000 2.042 184 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 184 L C 2.748 179.623 176.870 0.009 0.000 1.076 184 L CA 1.698 56.571 54.840 0.055 0.000 0.749 184 L CB -0.766 41.325 42.059 0.054 0.000 0.893 184 L HN 0.379 nan 8.230 nan 0.000 0.432 185 A N -0.876 121.957 122.820 0.022 0.000 1.978 185 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 185 A C 2.147 179.729 177.584 -0.004 0.000 1.170 185 A CA 1.384 53.427 52.037 0.010 0.000 0.636 185 A CB -0.282 18.726 19.000 0.014 0.000 0.810 185 A HN 0.429 nan 8.150 nan 0.000 0.448 186 Q N -0.738 119.063 119.800 0.002 0.000 2.424 186 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 186 Q C 0.973 176.960 176.000 -0.023 0.000 0.933 186 Q CA 0.157 55.956 55.803 -0.005 0.000 0.929 186 Q CB -0.121 28.622 28.738 0.008 0.000 1.037 186 Q HN 0.648 nan 8.270 nan 0.000 0.511 187 R N 2.507 122.984 120.500 -0.038 0.000 2.543 187 R HA 0.126 4.466 4.340 -0.000 0.000 0.277 187 R C -2.153 174.070 176.300 -0.128 0.000 1.074 187 R CA -1.526 54.531 56.100 -0.072 0.000 1.076 187 R CB 0.354 30.603 30.300 -0.086 0.000 0.993 187 R HN -0.085 nan 8.270 nan 0.000 0.459 188 P HA -0.063 nan 4.420 nan 0.000 0.264 188 P C -0.872 176.284 177.300 -0.239 0.000 1.183 188 P CA 0.526 63.550 63.100 -0.128 0.000 0.763 188 P CB 0.420 32.075 31.700 -0.076 0.000 0.807 189 K N 1.940 122.214 120.400 -0.209 0.000 2.336 189 K HA 0.137 4.457 4.320 -0.000 0.000 0.262 189 K C 0.338 176.797 176.600 -0.235 0.000 0.992 189 K CA -0.051 56.068 56.287 -0.280 0.000 0.927 189 K CB -0.008 32.410 32.500 -0.137 0.000 0.956 189 K HN 0.269 nan 8.250 nan 0.000 0.495 190 F N 1.140 121.110 119.950 0.034 0.000 2.518 190 F HA -0.013 4.514 4.527 -0.000 0.000 0.359 190 F C 1.512 177.377 175.800 0.107 0.000 1.118 190 F CA -0.357 57.691 58.000 0.079 0.000 1.287 190 F CB 0.137 39.200 39.000 0.105 0.000 1.132 190 F HN 0.486 nan 8.300 nan 0.000 0.587 191 T N -0.499 114.232 114.554 0.295 0.000 2.868 191 T HA 0.182 4.532 4.350 -0.000 0.000 0.292 191 T C 0.895 175.699 174.700 0.174 0.000 1.028 191 T CA -0.768 61.437 62.100 0.175 0.000 1.059 191 T CB 1.143 70.086 68.868 0.126 0.000 0.991 191 T HN 0.562 nan 8.240 nan 0.000 0.531 192 E N 1.162 121.425 120.200 0.105 0.000 2.158 192 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 192 E C 2.056 178.694 176.600 0.062 0.000 0.982 192 E CA 1.025 57.473 56.400 0.079 0.000 0.823 192 E CB -0.104 29.625 29.700 0.047 0.000 0.766 192 E HN 0.929 nan 8.360 nan 0.000 0.468 193 K N 0.325 120.761 120.400 0.059 0.000 2.217 193 K HA 0.024 4.344 4.320 -0.000 0.000 0.202 193 K C 1.873 178.507 176.600 0.056 0.000 1.051 193 K CA 1.347 57.660 56.287 0.043 0.000 0.952 193 K CB -0.029 32.491 32.500 0.033 0.000 0.736 193 K HN 0.024 nan 8.250 nan 0.000 0.453 194 G N 0.611 109.467 108.800 0.093 0.000 2.571 194 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.225 194 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.225 194 G C 1.001 175.996 174.900 0.159 0.000 1.731 194 G CA 0.125 45.294 45.100 0.114 0.000 0.858 194 G HN 0.252 nan 8.290 nan 0.000 0.611 195 Y N 2.175 122.525 120.300 0.083 0.000 2.181 195 Y HA 0.020 4.570 4.550 -0.000 0.000 0.288 195 Y C 2.664 178.637 175.900 0.121 0.000 1.146 195 Y CA 1.599 59.745 58.100 0.078 0.000 1.164 195 Y CB -0.648 37.833 38.460 0.034 0.000 0.982 195 Y HN 0.156 nan 8.280 nan 0.000 0.515 196 G N -0.967 107.833 108.800 -0.001 0.000 2.450 196 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 196 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 196 G C 1.786 176.636 174.900 -0.085 0.000 1.130 196 G CA 1.131 46.193 45.100 -0.063 0.000 0.760 196 G HN 0.468 nan 8.290 nan 0.000 0.557 197 S N 0.251 115.925 115.700 -0.043 0.000 2.368 197 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 197 S C 1.101 175.659 174.600 -0.070 0.000 1.029 197 S CA -0.210 57.964 58.200 -0.042 0.000 0.988 197 S CB -0.055 63.141 63.200 -0.008 0.000 0.838 197 S HN 0.278 nan 8.310 nan 0.000 0.462 198 I N 2.324 122.856 120.570 -0.064 0.000 2.919 198 I HA -0.100 4.070 4.170 -0.000 0.000 0.303 198 I C 0.547 176.587 176.117 -0.128 0.000 1.221 198 I CA 0.488 61.749 61.300 -0.065 0.000 1.444 198 I CB 0.356 38.369 38.000 0.023 0.000 1.331 198 I HN 0.026 nan 8.210 nan 0.000 0.572 199 K N 6.014 126.286 120.400 -0.215 0.000 2.295 199 K HA 0.279 4.599 4.320 -0.000 0.000 0.270 199 K C -0.771 175.714 176.600 -0.191 0.000 1.011 199 K CA 0.002 56.088 56.287 -0.335 0.000 0.953 199 K CB 0.512 32.537 32.500 -0.791 0.000 0.956 199 K HN 0.387 nan 8.250 nan 0.000 0.477 200 K N 1.852 122.215 120.400 -0.061 0.000 2.471 200 K HA 0.399 4.719 4.320 -0.000 0.000 0.252 200 K C -1.545 175.206 176.600 0.252 0.000 0.938 200 K CA -0.835 55.567 56.287 0.192 0.000 0.796 200 K CB 2.200 34.796 32.500 0.160 0.000 1.161 200 K HN 0.159 nan 8.250 nan 0.000 0.425 201 V N 3.337 123.487 119.914 0.393 0.000 2.540 201 V HA 0.324 4.444 4.120 -0.000 0.000 0.302 201 V C -1.342 175.070 176.094 0.530 0.000 1.035 201 V CA -0.888 61.668 62.300 0.427 0.000 0.873 201 V CB 1.373 33.431 31.823 0.392 0.000 0.992 201 V HN 0.678 nan 8.190 nan 0.000 0.428 202 Y N 5.489 126.000 120.300 0.351 0.000 2.328 202 Y HA 0.716 5.266 4.550 -0.000 0.000 0.336 202 Y C -0.379 175.743 175.900 0.370 0.000 0.960 202 Y CA -0.621 57.679 58.100 0.334 0.000 1.134 202 Y CB 1.354 39.912 38.460 0.164 0.000 1.166 202 Y HN 0.534 nan 8.280 nan 0.000 0.464 203 I N 7.310 127.983 120.570 0.173 0.000 2.433 203 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 203 I C -1.091 175.126 176.117 0.166 0.000 1.001 203 I CA -0.640 60.780 61.300 0.201 0.000 1.119 203 I CB 1.102 39.104 38.000 0.003 0.000 1.289 203 I HN 0.659 nan 8.210 nan 0.000 0.438 204 W N 3.907 125.204 121.300 -0.004 0.000 2.988 204 W HA 0.666 5.326 4.660 -0.000 0.000 0.355 204 W C -1.795 174.730 176.519 0.010 0.000 1.233 204 W CA -1.221 56.117 57.345 -0.012 0.000 1.176 204 W CB 1.069 30.641 29.460 0.188 0.000 1.477 204 W HN 0.447 nan 8.180 nan 0.000 0.582 205 T N 0.797 115.271 114.554 -0.132 0.000 2.912 205 T HA 0.202 4.552 4.350 -0.000 0.000 0.299 205 T C 0.539 175.094 174.700 -0.243 0.000 1.052 205 T CA -0.068 61.810 62.100 -0.370 0.000 0.996 205 T CB 1.175 69.933 68.868 -0.184 0.000 1.070 205 T HN 0.463 nan 8.240 nan 0.000 0.465 206 D N 2.744 122.854 120.400 -0.483 0.000 2.371 206 D HA -0.066 4.574 4.640 -0.000 0.000 0.221 206 D C 0.854 177.172 176.300 0.031 0.000 0.986 206 D CA 0.400 54.321 54.000 -0.132 0.000 0.899 206 D CB 0.346 41.018 40.800 -0.214 0.000 0.902 206 D HN 0.425 nan 8.370 nan 0.000 0.530 207 Q N 0.730 120.520 119.800 -0.017 0.000 2.246 207 Q HA 0.063 4.403 4.340 -0.000 0.000 0.202 207 Q C -0.039 175.992 176.000 0.051 0.000 0.883 207 Q CA -0.073 55.741 55.803 0.017 0.000 0.952 207 Q CB 0.023 28.751 28.738 -0.017 0.000 1.078 207 Q HN 0.362 nan 8.270 nan 0.000 0.493 208 D N 1.007 121.471 120.400 0.106 0.000 2.425 208 D HA -0.020 4.620 4.640 -0.000 0.000 0.247 208 D C 0.455 176.810 176.300 0.092 0.000 1.147 208 D CA 0.165 54.243 54.000 0.129 0.000 0.879 208 D CB 0.891 41.840 40.800 0.249 0.000 1.179 208 D HN -0.234 nan 8.370 nan 0.000 0.456 209 K N 3.763 124.171 120.400 0.013 0.000 2.397 209 K HA 0.158 4.478 4.320 -0.000 0.000 0.202 209 K C 0.835 177.319 176.600 -0.192 0.000 1.022 209 K CA -0.113 56.160 56.287 -0.022 0.000 1.141 209 K CB 0.600 33.100 32.500 -0.001 0.000 0.857 209 K HN 0.558 nan 8.250 nan 0.000 0.514 210 I N -1.993 118.368 120.570 -0.349 0.000 4.547 210 I HA 0.176 4.346 4.170 -0.000 0.000 0.303 210 I C -0.827 175.056 176.117 -0.390 0.000 1.188 210 I CA -0.038 60.742 61.300 -0.865 0.000 1.320 210 I CB 0.810 38.150 38.000 -1.099 0.000 1.495 210 I HN -0.240 nan 8.210 nan 0.000 0.462 211 F N 4.082 123.861 119.950 -0.286 0.000 2.384 211 F HA 0.441 4.968 4.527 -0.000 0.000 0.359 211 F C 0.108 176.048 175.800 0.234 0.000 1.143 211 F CA -0.850 57.197 58.000 0.077 0.000 1.216 211 F CB 0.051 39.232 39.000 0.301 0.000 1.512 211 F HN -0.098 nan 8.300 nan 0.000 0.573 212 L N 4.704 126.109 121.223 0.304 0.000 2.466 212 L HA 0.190 4.530 4.340 -0.000 0.000 0.257 212 L C -1.051 176.036 176.870 0.362 0.000 1.189 212 L CA -1.620 53.395 54.840 0.293 0.000 0.813 212 L CB 0.368 42.558 42.059 0.218 0.000 1.118 212 L HN 0.223 nan 8.230 nan 0.000 0.471 213 P HA -0.162 nan 4.420 nan 0.000 0.216 213 P C 0.622 178.054 177.300 0.220 0.000 1.153 213 P CA 1.233 64.588 63.100 0.425 0.000 0.858 213 P CB 0.165 32.105 31.700 0.401 0.000 0.789 214 D N -1.905 118.614 120.400 0.198 0.000 2.224 214 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 214 D C 1.649 178.052 176.300 0.172 0.000 0.965 214 D CA 0.732 54.820 54.000 0.146 0.000 0.852 214 D CB -0.650 40.231 40.800 0.136 0.000 0.947 214 D HN 0.171 nan 8.370 nan 0.000 0.494 215 F N 1.792 121.788 119.950 0.076 0.000 2.163 215 F HA -0.080 4.447 4.527 -0.000 0.000 0.297 215 F C 2.228 178.108 175.800 0.134 0.000 1.094 215 F CA 1.207 59.262 58.000 0.091 0.000 1.290 215 F CB -0.092 38.906 39.000 -0.004 0.000 1.017 215 F HN -0.184 nan 8.300 nan 0.000 0.483 216 Q N 0.338 120.048 119.800 -0.149 0.000 2.046 216 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 216 Q C 2.379 178.016 176.000 -0.604 0.000 0.975 216 Q CA 1.731 57.311 55.803 -0.373 0.000 0.836 216 Q CB -0.349 28.225 28.738 -0.273 0.000 0.896 216 Q HN 0.460 nan 8.270 nan 0.000 0.428 217 R N -0.279 119.921 120.500 -0.500 0.000 2.096 217 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 217 R C 1.943 178.065 176.300 -0.296 0.000 1.127 217 R CA 1.511 57.363 56.100 -0.413 0.000 0.968 217 R CB -0.391 29.794 30.300 -0.192 0.000 0.861 217 R HN 0.360 nan 8.270 nan 0.000 0.440 218 W N 2.153 123.264 121.300 -0.316 0.000 2.335 218 W HA -0.241 4.419 4.660 -0.000 0.000 0.311 218 W C 1.855 178.178 176.519 -0.327 0.000 1.213 218 W CA 1.488 58.677 57.345 -0.260 0.000 1.274 218 W CB -0.214 29.122 29.460 -0.206 0.000 1.148 218 W HN 0.057 nan 8.180 nan 0.000 0.498 219 Q N -0.005 119.387 119.800 -0.679 0.000 2.084 219 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 219 Q C 2.271 177.818 176.000 -0.755 0.000 0.978 219 Q CA 2.206 57.486 55.803 -0.871 0.000 0.844 219 Q CB -0.516 27.872 28.738 -0.583 0.000 0.898 219 Q HN 0.445 nan 8.270 nan 0.000 0.426 220 I N 0.418 120.537 120.570 -0.752 0.000 2.286 220 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 220 I C 2.292 178.124 176.117 -0.474 0.000 1.115 220 I CA 0.946 61.843 61.300 -0.672 0.000 1.392 220 I CB -0.294 37.285 38.000 -0.701 0.000 1.065 220 I HN 0.129 nan 8.210 nan 0.000 0.418 221 A N 0.546 123.090 122.820 -0.460 0.000 2.067 221 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 221 A C 1.989 179.354 177.584 -0.365 0.000 1.156 221 A CA 1.742 53.573 52.037 -0.343 0.000 0.683 221 A CB -0.676 18.165 19.000 -0.265 0.000 0.808 221 A HN 0.486 nan 8.150 nan 0.000 0.455 222 N N -2.042 116.315 118.700 -0.573 0.000 2.354 222 N HA -0.091 4.649 4.740 -0.000 0.000 0.179 222 N C -0.298 175.132 175.510 -0.133 0.000 1.021 222 N CA 0.876 53.650 53.050 -0.459 0.000 0.887 222 N CB -0.043 37.851 38.487 -0.988 0.000 0.974 222 N HN 0.347 nan 8.380 nan 0.000 0.437 223 Y N 0.481 120.567 120.300 -0.357 0.000 2.412 223 Y HA 0.343 4.893 4.550 -0.000 0.000 0.339 223 Y C -1.372 174.363 175.900 -0.275 0.000 1.151 223 Y CA -1.205 56.746 58.100 -0.248 0.000 1.355 223 Y CB 0.099 38.439 38.460 -0.200 0.000 1.120 223 Y HN -0.219 nan 8.280 nan 0.000 0.529 224 K N 6.600 126.773 120.400 -0.379 0.000 2.436 224 K HA 0.181 4.501 4.320 -0.000 0.000 0.282 224 K C -2.228 174.122 176.600 -0.417 0.000 1.044 224 K CA -0.969 55.107 56.287 -0.352 0.000 1.028 224 K CB 0.074 32.420 32.500 -0.256 0.000 0.919 224 K HN 0.364 nan 8.250 nan 0.000 0.474 225 P HA 0.069 nan 4.420 nan 0.000 0.279 225 P C -0.282 176.942 177.300 -0.127 0.000 1.282 225 P CA -0.353 62.617 63.100 -0.218 0.000 0.788 225 P CB 0.778 32.435 31.700 -0.073 0.000 1.139 226 D N -0.469 119.904 120.400 -0.046 0.000 2.149 226 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 226 D C 0.303 176.636 176.300 0.055 0.000 0.972 226 D CA 1.513 55.520 54.000 0.010 0.000 0.835 226 D CB 0.380 41.219 40.800 0.066 0.000 0.966 226 D HN 0.393 nan 8.370 nan 0.000 0.476 227 K N 0.147 120.615 120.400 0.114 0.000 2.498 227 K HA 0.502 4.822 4.320 -0.000 0.000 0.254 227 K C -1.338 175.356 176.600 0.156 0.000 0.933 227 K CA -0.571 55.774 56.287 0.097 0.000 0.806 227 K CB 3.623 36.252 32.500 0.214 0.000 1.301 227 K HN -0.276 nan 8.250 nan 0.000 0.432 228 V N 2.877 122.822 119.914 0.051 0.000 2.483 228 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 228 V C -1.518 174.626 176.094 0.083 0.000 1.027 228 V CA -0.872 61.560 62.300 0.219 0.000 0.855 228 V CB 1.073 33.001 31.823 0.174 0.000 0.995 228 V HN 0.620 nan 8.190 nan 0.000 0.424 229 Y N 2.977 123.424 120.300 0.246 0.000 2.328 229 Y HA 0.528 5.078 4.550 -0.000 0.000 0.337 229 Y C 0.297 176.279 175.900 0.137 0.000 0.966 229 Y CA -0.290 57.895 58.100 0.142 0.000 1.136 229 Y CB 1.725 40.231 38.460 0.078 0.000 1.170 229 Y HN 0.576 nan 8.280 nan 0.000 0.470 230 Q N 3.223 123.106 119.800 0.138 0.000 2.325 230 Q HA 0.569 4.908 4.340 -0.000 0.000 0.262 230 Q C -1.474 174.439 176.000 -0.145 0.000 0.968 230 Q CA -0.692 55.015 55.803 -0.160 0.000 0.877 230 Q CB 1.327 29.912 28.738 -0.254 0.000 1.253 230 Q HN 0.567 nan 8.270 nan 0.000 0.448 231 V N 3.769 123.566 119.914 -0.195 0.000 2.567 231 V HA 0.169 4.289 4.120 -0.000 0.000 0.289 231 V C -0.172 175.819 176.094 -0.173 0.000 1.049 231 V CA -0.564 61.658 62.300 -0.129 0.000 0.969 231 V CB 1.598 33.351 31.823 -0.116 0.000 0.995 231 V HN 0.789 nan 8.190 nan 0.000 0.471 232 Q N 2.372 122.105 119.800 -0.112 0.000 2.267 232 Q HA 0.604 4.944 4.340 -0.000 0.000 0.255 232 Q C 0.590 176.538 176.000 -0.086 0.000 0.923 232 Q CA 1.380 57.117 55.803 -0.109 0.000 0.925 232 Q CB 1.256 29.953 28.738 -0.068 0.000 1.195 232 Q HN 1.156 nan 8.270 nan 0.000 0.417 233 G N 1.614 110.361 108.800 -0.088 0.000 2.527 233 G HA2 0.191 4.151 3.960 -0.000 0.000 0.227 233 G HA3 0.191 4.151 3.960 -0.000 0.000 0.227 233 G C 0.337 175.200 174.900 -0.062 0.000 1.291 233 G CA -0.467 44.597 45.100 -0.059 0.000 0.904 233 G HN 1.515 nan 8.290 nan 0.000 0.577 234 G N -0.698 108.076 108.800 -0.044 0.000 2.598 234 G HA2 0.425 4.385 3.960 -0.000 0.000 0.244 234 G HA3 0.425 4.385 3.960 -0.000 0.000 0.244 234 G C -0.124 174.753 174.900 -0.038 0.000 1.302 234 G CA 1.210 46.282 45.100 -0.047 0.000 0.903 234 G HN 2.925 nan 8.290 nan 0.000 0.575 235 D N -3.883 116.488 120.400 -0.047 0.000 3.103 235 D HA 0.419 5.059 4.640 -0.000 0.000 0.337 235 D C 0.735 177.016 176.300 -0.031 0.000 1.356 235 D CA 0.233 54.219 54.000 -0.023 0.000 0.951 235 D CB -0.158 40.633 40.800 -0.015 0.000 1.438 235 D HN 0.629 nan 8.370 nan 0.000 0.562 236 H N -0.328 118.660 119.070 -0.137 0.000 2.422 236 H HA 0.067 4.623 4.556 -0.000 0.000 0.298 236 H C 0.021 175.212 175.328 -0.228 0.000 1.098 236 H CA 1.426 57.361 56.048 -0.190 0.000 1.315 236 H CB 0.222 29.842 29.762 -0.237 0.000 1.382 236 H HN -0.037 nan 8.280 nan 0.000 0.523 237 K N 1.580 121.787 120.400 -0.323 0.000 2.333 237 K HA 0.090 4.410 4.320 -0.000 0.000 0.241 237 K C 1.020 177.515 176.600 -0.174 0.000 1.193 237 K CA -0.051 56.016 56.287 -0.367 0.000 1.142 237 K CB -0.206 31.979 32.500 -0.526 0.000 1.731 237 K HN 0.397 nan 8.250 nan 0.000 0.344 238 L N 0.835 121.990 121.223 -0.114 0.000 2.187 238 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 238 L C 2.414 179.316 176.870 0.052 0.000 1.100 238 L CA 1.152 55.943 54.840 -0.082 0.000 0.765 238 L CB -0.235 41.667 42.059 -0.260 0.000 0.904 238 L HN 0.458 nan 8.230 nan 0.000 0.437 239 Q N 0.366 120.246 119.800 0.134 0.000 2.488 239 Q HA -0.115 4.225 4.340 -0.000 0.000 0.211 239 Q C 1.657 177.616 176.000 -0.068 0.000 0.967 239 Q CA 1.364 57.181 55.803 0.025 0.000 0.926 239 Q CB 0.048 28.677 28.738 -0.182 0.000 0.992 239 Q HN 0.568 nan 8.270 nan 0.000 0.506 240 L N 0.429 121.603 121.223 -0.083 0.000 2.515 240 L HA 0.058 4.398 4.340 -0.000 0.000 0.202 240 L C 2.285 179.143 176.870 -0.020 0.000 1.056 240 L CA 1.172 55.980 54.840 -0.052 0.000 0.847 240 L CB -0.210 41.848 42.059 -0.001 0.000 1.131 240 L HN 0.188 nan 8.230 nan 0.000 0.484 241 T N -3.337 111.202 114.554 -0.025 0.000 3.067 241 T HA 0.045 4.395 4.350 -0.000 0.000 0.261 241 T C 1.071 175.759 174.700 -0.020 0.000 1.110 241 T CA 0.526 62.618 62.100 -0.014 0.000 1.113 241 T CB 0.121 68.977 68.868 -0.019 0.000 0.917 241 T HN -0.065 nan 8.240 nan 0.000 0.499 242 K N 1.060 121.445 120.400 -0.024 0.000 3.165 242 K HA 0.312 4.631 4.320 -0.000 0.000 0.206 242 K C 0.885 177.481 176.600 -0.008 0.000 1.123 242 K CA -0.109 56.166 56.287 -0.020 0.000 0.978 242 K CB 0.373 32.850 32.500 -0.039 0.000 0.749 242 K HN 0.206 nan 8.250 nan 0.000 0.454 243 T N 0.881 115.431 114.554 -0.006 0.000 2.665 243 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 243 T C 1.480 176.181 174.700 0.002 0.000 1.035 243 T CA 1.425 63.524 62.100 -0.002 0.000 1.151 243 T CB 0.185 69.042 68.868 -0.018 0.000 0.862 243 T HN 0.218 nan 8.240 nan 0.000 0.438 244 E N 0.837 121.039 120.200 0.003 0.000 2.152 244 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 244 E C 2.277 178.900 176.600 0.037 0.000 0.983 244 E CA 0.759 57.166 56.400 0.011 0.000 0.818 244 E CB -0.220 29.482 29.700 0.003 0.000 0.758 244 E HN 0.525 nan 8.360 nan 0.000 0.467 245 E N 0.220 120.439 120.200 0.032 0.000 2.077 245 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 245 E C 2.142 178.752 176.600 0.016 0.000 0.989 245 E CA 0.779 57.210 56.400 0.051 0.000 0.800 245 E CB -0.142 29.568 29.700 0.018 0.000 0.746 245 E HN 0.022 nan 8.360 nan 0.000 0.452 246 V N 0.604 120.512 119.914 -0.009 0.000 2.453 246 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 246 V C 2.151 178.198 176.094 -0.078 0.000 1.048 246 V CA 1.546 63.822 62.300 -0.040 0.000 1.049 246 V CB -0.700 31.146 31.823 0.039 0.000 0.672 246 V HN 0.328 nan 8.190 nan 0.000 0.457 247 A N -0.371 122.424 122.820 -0.042 0.000 1.972 247 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 247 A C 2.149 179.741 177.584 0.014 0.000 1.169 247 A CA 2.193 54.195 52.037 -0.058 0.000 0.635 247 A CB -0.725 18.268 19.000 -0.013 0.000 0.810 247 A HN 0.701 nan 8.150 nan 0.000 0.446 248 H N -0.081 118.951 119.070 -0.063 0.000 2.363 248 H HA 0.091 4.647 4.556 -0.000 0.000 0.301 248 H C 1.661 176.939 175.328 -0.083 0.000 1.074 248 H CA 1.604 57.628 56.048 -0.041 0.000 1.354 248 H CB -0.308 29.441 29.762 -0.021 0.000 1.397 248 H HN 0.412 nan 8.280 nan 0.000 0.516 249 I N -0.382 120.004 120.570 -0.306 0.000 2.252 249 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 249 I C 1.820 177.721 176.117 -0.360 0.000 1.102 249 I CA 0.526 61.505 61.300 -0.535 0.000 1.385 249 I CB -0.140 37.511 38.000 -0.582 0.000 1.064 249 I HN 0.210 nan 8.210 nan 0.000 0.414 250 L N 0.384 121.461 121.223 -0.242 0.000 2.201 250 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 250 L C 2.411 179.284 176.870 0.004 0.000 1.105 250 L CA 1.618 56.342 54.840 -0.193 0.000 0.775 250 L CB -1.065 40.678 42.059 -0.527 0.000 0.913 250 L HN 0.259 nan 8.230 nan 0.000 0.440 251 Q N -0.084 119.730 119.800 0.023 0.000 2.119 251 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 251 Q C 2.057 178.114 176.000 0.096 0.000 0.972 251 Q CA 1.581 57.483 55.803 0.165 0.000 0.847 251 Q CB -0.015 28.863 28.738 0.234 0.000 0.903 251 Q HN 0.525 nan 8.270 nan 0.000 0.433 252 E N -0.870 119.324 120.200 -0.010 0.000 2.106 252 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 252 E C 1.945 178.528 176.600 -0.029 0.000 0.984 252 E CA 1.311 57.700 56.400 -0.017 0.000 0.806 252 E CB 0.090 29.768 29.700 -0.036 0.000 0.750 252 E HN 0.214 nan 8.360 nan 0.000 0.458 253 V N 1.596 121.505 119.914 -0.008 0.000 2.358 253 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 253 V C 2.429 178.549 176.094 0.042 0.000 1.047 253 V CA 1.785 64.124 62.300 0.064 0.000 1.035 253 V CB -0.791 31.138 31.823 0.176 0.000 0.658 253 V HN 0.269 nan 8.190 nan 0.000 0.452 254 A N 0.135 122.994 122.820 0.066 0.000 1.883 254 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 254 A C 2.002 179.587 177.584 0.002 0.000 1.186 254 A CA 2.206 54.245 52.037 0.003 0.000 0.624 254 A CB -0.750 18.292 19.000 0.069 0.000 0.822 254 A HN 0.528 nan 8.150 nan 0.000 0.444 255 D N -0.060 120.346 120.400 0.011 0.000 2.104 255 D HA -0.091 4.549 4.640 -0.000 0.000 0.194 255 D C 2.175 178.418 176.300 -0.096 0.000 0.994 255 D CA 1.797 55.788 54.000 -0.015 0.000 0.830 255 D CB -0.414 40.389 40.800 0.006 0.000 0.959 255 D HN 0.444 nan 8.370 nan 0.000 0.452 256 A N -0.906 121.782 122.820 -0.220 0.000 1.970 256 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 256 A C 1.258 178.530 177.584 -0.520 0.000 1.170 256 A CA 0.824 52.587 52.037 -0.456 0.000 0.645 256 A CB -0.375 18.154 19.000 -0.784 0.000 0.816 256 A HN 0.358 nan 8.150 nan 0.000 0.447 257 Y N -1.614 118.692 120.300 0.011 0.000 2.588 257 Y HA 0.506 5.055 4.550 -0.000 0.000 0.247 257 Y C 1.003 176.885 175.900 -0.030 0.000 1.157 257 Y CA -0.102 57.994 58.100 -0.007 0.000 1.215 257 Y CB 0.113 38.569 38.460 -0.008 0.000 1.245 257 Y HN 0.483 nan 8.280 nan 0.000 0.534 258 A N 0.000 122.849 122.820 0.048 0.000 2.254 258 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 258 A CA 0.000 52.045 52.037 0.014 0.000 0.836 258 A CB 0.000 19.014 19.000 0.023 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486