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 3fyc_1_B DATA FIRST_RESID 8 DATA SEQUENCE AAQCFLIDKN FVNKAVESAN LTKDDVVLEI GLGKGILTEE LAKNAKKVYV DATA SEQUENCE IEIDKSLEPY ANKLKELYNN IEIIWGDALK VDLNKLDFNK VVANLPYQIS DATA SEQUENCE SPITFKLIKR GFDLAVLMYQ YEFAKRMVAK EGTKDYGRLS VAVQSRADVE DATA SEQUENCE IVAKVPPSAF YPKPKVYSAI VKIKPNKGKY HIENENFFDD FLRAIFQHRN DATA SEQUENCE KSVRKALIDS SKELNYNKDE MKKILEDFLN TNSEIKNLIN EKVFKLSVKD DATA SEQUENCE IVNLSNEFYR FLQNR 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.555 177.584 -0.049 0.000 1.274 8 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 8 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 9 A N -1.237 121.554 122.820 -0.048 0.000 1.574 9 A HA 0.437 4.757 4.320 -0.000 0.000 0.304 9 A C 0.043 177.543 177.584 -0.140 0.000 0.927 9 A CA 1.931 53.919 52.037 -0.081 0.000 0.514 9 A CB -2.019 16.942 19.000 -0.065 0.000 1.812 9 A HN 2.501 nan 8.150 nan 0.000 0.245 10 Q N 1.339 120.982 119.800 -0.261 0.000 2.353 10 Q HA 0.577 4.917 4.340 -0.000 0.000 0.268 10 Q C -0.265 175.408 176.000 -0.545 0.000 1.045 10 Q CA -0.035 55.523 55.803 -0.408 0.000 0.811 10 Q CB 1.689 30.095 28.738 -0.553 0.000 1.305 10 Q HN 1.867 nan 8.270 nan 0.000 0.447 11 C N 3.623 122.699 119.300 -0.372 0.000 2.158 11 C HA 0.556 5.016 4.460 -0.000 0.000 0.350 11 C C -0.089 174.863 174.990 -0.062 0.000 1.064 11 C CA -0.932 57.935 59.018 -0.251 0.000 1.507 11 C CB -2.478 25.068 27.740 -0.323 0.000 1.934 11 C HN 0.727 nan 8.230 nan 0.000 0.479 12 F N 2.720 122.744 119.950 0.124 0.000 2.529 12 F HA 0.226 4.753 4.527 -0.000 0.000 0.365 12 F C 0.561 176.470 175.800 0.181 0.000 1.102 12 F CA -0.427 57.644 58.000 0.118 0.000 1.271 12 F CB 0.238 39.261 39.000 0.038 0.000 1.120 12 F HN 0.335 nan 8.300 nan 0.000 0.579 13 L N 6.057 127.433 121.223 0.256 0.000 2.410 13 L HA 0.237 4.577 4.340 -0.000 0.000 0.273 13 L C 0.482 177.321 176.870 -0.050 0.000 1.144 13 L CA 0.412 55.186 54.840 -0.111 0.000 0.863 13 L CB 0.118 42.076 42.059 -0.169 0.000 1.140 13 L HN 0.676 nan 8.230 nan 0.000 0.463 14 I N -0.561 119.944 120.570 -0.108 0.000 4.655 14 I HA 0.365 4.535 4.170 -0.000 0.000 0.333 14 I C 0.074 176.166 176.117 -0.042 0.000 1.312 14 I CA -0.265 61.015 61.300 -0.033 0.000 1.270 14 I CB 0.403 38.427 38.000 0.039 0.000 1.318 14 I HN 0.408 nan 8.210 nan 0.000 0.456 15 D N 2.944 123.303 120.400 -0.068 0.000 2.339 15 D HA 0.076 4.716 4.640 -0.000 0.000 0.241 15 D C 0.991 177.300 176.300 0.016 0.000 1.183 15 D CA 0.104 54.110 54.000 0.010 0.000 0.859 15 D CB 1.775 42.643 40.800 0.114 0.000 1.067 15 D HN 0.027 nan 8.370 nan 0.000 0.484 16 K N 3.355 123.750 120.400 -0.008 0.000 2.209 16 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 16 K C 1.327 177.898 176.600 -0.048 0.000 1.048 16 K CA 1.118 57.390 56.287 -0.026 0.000 0.940 16 K CB 0.112 32.595 32.500 -0.028 0.000 0.729 16 K HN 0.390 nan 8.250 nan 0.000 0.451 17 N N -0.498 118.152 118.700 -0.083 0.000 2.188 17 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 17 N C 1.387 176.710 175.510 -0.312 0.000 1.018 17 N CA 1.182 54.103 53.050 -0.215 0.000 0.858 17 N CB -0.179 38.120 38.487 -0.314 0.000 0.989 17 N HN 0.200 nan 8.380 nan 0.000 0.426 18 F N 0.704 120.608 119.950 -0.077 0.000 2.512 18 F HA 0.074 4.601 4.527 -0.000 0.000 0.296 18 F C 2.306 178.056 175.800 -0.084 0.000 1.110 18 F CA 0.066 58.017 58.000 -0.083 0.000 1.446 18 F CB -0.391 38.533 39.000 -0.127 0.000 1.092 18 F HN -0.224 nan 8.300 nan 0.000 0.554 19 V N 0.443 120.389 119.914 0.052 0.000 2.295 19 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 19 V C 2.111 178.197 176.094 -0.013 0.000 1.049 19 V CA 1.941 64.241 62.300 0.001 0.000 1.024 19 V CB -0.553 31.256 31.823 -0.024 0.000 0.648 19 V HN 0.316 nan 8.190 nan 0.000 0.447 20 N N 0.338 119.017 118.700 -0.035 0.000 2.188 20 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 20 N C 1.823 177.310 175.510 -0.039 0.000 1.018 20 N CA 1.354 54.378 53.050 -0.045 0.000 0.858 20 N CB -0.394 38.054 38.487 -0.064 0.000 0.989 20 N HN 0.400 nan 8.380 nan 0.000 0.426 21 K N 1.456 121.826 120.400 -0.049 0.000 2.097 21 K HA 0.073 4.393 4.320 -0.000 0.000 0.206 21 K C 1.726 178.340 176.600 0.024 0.000 1.049 21 K CA 1.286 57.558 56.287 -0.025 0.000 0.933 21 K CB -0.515 31.954 32.500 -0.050 0.000 0.717 21 K HN 0.091 nan 8.250 nan 0.000 0.442 22 A N 0.128 122.972 122.820 0.040 0.000 1.873 22 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 22 A C 2.327 179.919 177.584 0.012 0.000 1.186 22 A CA 1.635 53.695 52.037 0.037 0.000 0.616 22 A CB -0.771 18.249 19.000 0.033 0.000 0.823 22 A HN 0.109 nan 8.150 nan 0.000 0.442 23 V N 0.570 120.482 119.914 -0.003 0.000 2.255 23 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 23 V C 2.632 178.724 176.094 -0.004 0.000 1.051 23 V CA 2.460 64.752 62.300 -0.013 0.000 1.018 23 V CB -0.830 30.978 31.823 -0.025 0.000 0.641 23 V HN 0.851 nan 8.190 nan 0.000 0.445 24 E N -0.124 120.074 120.200 -0.005 0.000 2.118 24 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 24 E C 2.323 178.930 176.600 0.012 0.000 0.992 24 E CA 1.749 58.148 56.400 -0.000 0.000 0.804 24 E CB -0.278 29.418 29.700 -0.008 0.000 0.741 24 E HN 0.506 nan 8.360 nan 0.000 0.458 25 S N -0.604 115.108 115.700 0.021 0.000 2.423 25 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 25 S C 1.864 176.485 174.600 0.036 0.000 1.014 25 S CA 0.895 59.116 58.200 0.034 0.000 0.965 25 S CB -0.219 63.010 63.200 0.049 0.000 0.785 25 S HN 0.470 nan 8.310 nan 0.000 0.495 26 A N 1.113 123.949 122.820 0.027 0.000 2.168 26 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 26 A C 0.654 178.256 177.584 0.031 0.000 1.152 26 A CA 0.733 52.787 52.037 0.028 0.000 0.716 26 A CB -0.836 18.171 19.000 0.012 0.000 0.794 26 A HN 0.756 nan 8.150 nan 0.000 0.465 27 N N -0.834 117.881 118.700 0.025 0.000 2.705 27 N HA -0.146 4.594 4.740 -0.000 0.000 0.255 27 N C -0.725 174.799 175.510 0.023 0.000 1.008 27 N CA 0.287 53.352 53.050 0.024 0.000 0.742 27 N CB -1.395 37.110 38.487 0.030 0.000 0.906 27 N HN 0.562 nan 8.380 nan 0.000 0.541 28 L N 0.189 121.422 121.223 0.016 0.000 2.426 28 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 28 L C 1.335 178.213 176.870 0.014 0.000 1.169 28 L CA 0.138 54.987 54.840 0.015 0.000 0.836 28 L CB 0.481 42.542 42.059 0.003 0.000 1.112 28 L HN 0.303 nan 8.230 nan 0.000 0.465 29 T N -1.716 112.849 114.554 0.018 0.000 2.888 29 T HA 0.345 4.695 4.350 -0.000 0.000 0.288 29 T C 0.521 175.231 174.700 0.017 0.000 1.063 29 T CA -1.024 61.086 62.100 0.016 0.000 1.010 29 T CB 1.770 70.650 68.868 0.019 0.000 1.214 29 T HN 0.326 nan 8.240 nan 0.000 0.533 30 K N 0.301 120.710 120.400 0.015 0.000 2.555 30 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 30 K C 0.289 176.902 176.600 0.021 0.000 1.032 30 K CA 0.427 56.723 56.287 0.016 0.000 1.004 30 K CB -0.203 32.306 32.500 0.015 0.000 0.804 30 K HN 0.528 nan 8.250 nan 0.000 0.496 31 D N 0.570 120.985 120.400 0.025 0.000 2.360 31 D HA 0.003 4.643 4.640 -0.000 0.000 0.210 31 D C -0.237 176.088 176.300 0.040 0.000 1.047 31 D CA 0.296 54.314 54.000 0.030 0.000 0.854 31 D CB 0.443 41.259 40.800 0.027 0.000 0.936 31 D HN 0.061 nan 8.370 nan 0.000 0.514 32 D N 0.259 120.685 120.400 0.043 0.000 2.210 32 D HA 0.199 4.839 4.640 -0.000 0.000 0.249 32 D C -0.042 176.303 176.300 0.074 0.000 1.062 32 D CA -0.275 53.762 54.000 0.061 0.000 0.891 32 D CB 2.584 43.417 40.800 0.056 0.000 1.186 32 D HN -0.246 nan 8.370 nan 0.000 0.432 33 V N 2.547 122.531 119.914 0.116 0.000 2.378 33 V HA 0.237 4.357 4.120 -0.000 0.000 0.288 33 V C 0.228 176.450 176.094 0.214 0.000 1.016 33 V CA -0.768 61.630 62.300 0.165 0.000 0.840 33 V CB 1.730 33.689 31.823 0.227 0.000 0.994 33 V HN 0.247 nan 8.190 nan 0.000 0.431 34 V N 5.990 125.992 119.914 0.147 0.000 2.539 34 V HA 0.495 4.615 4.120 -0.000 0.000 0.292 34 V C -0.207 175.929 176.094 0.071 0.000 1.045 34 V CA -0.635 61.720 62.300 0.091 0.000 0.945 34 V CB 1.784 33.612 31.823 0.008 0.000 0.993 34 V HN 0.679 nan 8.190 nan 0.000 0.464 35 L N 3.742 124.902 121.223 -0.105 0.000 2.307 35 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 35 L C -0.307 176.413 176.870 -0.251 0.000 1.023 35 L CA 0.130 54.795 54.840 -0.291 0.000 0.810 35 L CB 1.516 43.018 42.059 -0.929 0.000 1.231 35 L HN 0.819 nan 8.230 nan 0.000 0.423 36 E N 5.080 125.167 120.200 -0.188 0.000 2.165 36 E HA 0.371 4.720 4.350 -0.000 0.000 0.266 36 E C -1.293 175.205 176.600 -0.170 0.000 0.889 36 E CA -0.834 55.466 56.400 -0.167 0.000 0.756 36 E CB 1.165 30.790 29.700 -0.125 0.000 1.131 36 E HN 0.554 nan 8.360 nan 0.000 0.411 37 I N 3.655 124.121 120.570 -0.173 0.000 2.337 37 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 37 I C 0.726 176.777 176.117 -0.111 0.000 1.046 37 I CA 0.212 61.423 61.300 -0.147 0.000 1.324 37 I CB -0.128 37.779 38.000 -0.155 0.000 1.409 37 I HN 0.764 nan 8.210 nan 0.000 0.494 38 G N 5.015 113.762 108.800 -0.089 0.000 3.019 38 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 38 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 38 G C -0.021 174.855 174.900 -0.040 0.000 1.056 38 G CA -0.328 44.742 45.100 -0.049 0.000 0.774 38 G HN 0.616 nan 8.290 nan 0.000 0.583 39 L N 3.234 124.453 121.223 -0.006 0.000 2.168 39 L HA 0.531 4.871 4.340 -0.000 0.000 0.203 39 L C 2.300 179.183 176.870 0.023 0.000 1.078 39 L CA 3.103 57.938 54.840 -0.009 0.000 0.780 39 L CB -0.866 41.196 42.059 0.005 0.000 0.939 39 L HN 2.735 nan 8.230 nan 0.000 0.451 40 G N 0.016 108.889 108.800 0.122 0.000 2.566 40 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.280 40 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.280 40 G C 0.688 175.433 174.900 -0.257 0.000 1.225 40 G CA 0.376 45.608 45.100 0.220 0.000 0.966 40 G HN 0.275 nan 8.290 nan 0.000 0.560 41 K N 2.061 122.155 120.400 -0.510 0.000 2.444 41 K HA 0.268 4.588 4.320 -0.000 0.000 0.193 41 K C 1.894 178.232 176.600 -0.437 0.000 1.024 41 K CA 1.271 56.971 56.287 -0.979 0.000 1.077 41 K CB 0.045 32.098 32.500 -0.745 0.000 0.833 41 K HN 2.106 nan 8.250 nan 0.000 0.517 42 G N 1.700 110.379 108.800 -0.201 0.000 2.159 42 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 42 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 42 G C 0.918 175.784 174.900 -0.056 0.000 0.977 42 G CA 0.338 45.398 45.100 -0.068 0.000 0.652 42 G HN 0.323 nan 8.290 nan 0.000 0.531 43 I N -0.494 120.029 120.570 -0.077 0.000 2.315 43 I HA -0.057 4.113 4.170 -0.000 0.000 0.248 43 I C 2.568 178.653 176.117 -0.054 0.000 1.117 43 I CA 1.470 62.738 61.300 -0.054 0.000 1.404 43 I CB -0.188 37.777 38.000 -0.059 0.000 1.071 43 I HN 0.311 nan 8.210 nan 0.000 0.419 44 L N 0.082 121.270 121.223 -0.058 0.000 2.095 44 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 44 L C 2.471 179.290 176.870 -0.085 0.000 1.080 44 L CA 1.957 56.759 54.840 -0.062 0.000 0.759 44 L CB -0.845 41.182 42.059 -0.053 0.000 0.914 44 L HN 0.140 nan 8.230 nan 0.000 0.439 45 T N -0.490 114.011 114.554 -0.088 0.000 2.653 45 T HA -0.314 4.036 4.350 -0.000 0.000 0.268 45 T C 1.694 176.289 174.700 -0.174 0.000 1.035 45 T CA 1.922 63.953 62.100 -0.115 0.000 1.154 45 T CB -0.330 68.481 68.868 -0.094 0.000 0.862 45 T HN 0.527 nan 8.240 nan 0.000 0.441 46 E N 0.660 120.765 120.200 -0.158 0.000 2.085 46 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 46 E C 2.173 178.601 176.600 -0.286 0.000 0.994 46 E CA 1.166 57.416 56.400 -0.251 0.000 0.801 46 E CB 0.017 29.682 29.700 -0.059 0.000 0.743 46 E HN 0.312 nan 8.360 nan 0.000 0.453 47 E N 0.246 120.352 120.200 -0.157 0.000 2.204 47 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 47 E C 2.203 178.725 176.600 -0.130 0.000 0.989 47 E CA 0.641 56.969 56.400 -0.119 0.000 0.824 47 E CB -0.062 29.595 29.700 -0.072 0.000 0.756 47 E HN 0.433 nan 8.360 nan 0.000 0.477 48 L N 0.055 121.192 121.223 -0.145 0.000 2.095 48 L HA -0.018 4.322 4.340 -0.000 0.000 0.204 48 L C 2.474 179.244 176.870 -0.166 0.000 1.080 48 L CA 0.983 55.747 54.840 -0.126 0.000 0.759 48 L CB -0.505 41.488 42.059 -0.110 0.000 0.914 48 L HN 0.020 nan 8.230 nan 0.000 0.439 49 A N 0.171 122.826 122.820 -0.275 0.000 1.969 49 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 49 A C 2.328 179.719 177.584 -0.322 0.000 1.169 49 A CA 1.450 53.278 52.037 -0.349 0.000 0.635 49 A CB -0.298 18.350 19.000 -0.586 0.000 0.810 49 A HN 0.290 nan 8.150 nan 0.000 0.445 50 K N -0.377 119.819 120.400 -0.341 0.000 2.057 50 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 50 K C 1.290 177.859 176.600 -0.053 0.000 1.049 50 K CA 1.499 57.706 56.287 -0.132 0.000 0.931 50 K CB -0.130 32.322 32.500 -0.080 0.000 0.714 50 K HN 0.457 nan 8.250 nan 0.000 0.440 51 N N -0.408 118.252 118.700 -0.066 0.000 2.368 51 N HA 0.058 4.798 4.740 -0.000 0.000 0.178 51 N C 0.115 175.612 175.510 -0.022 0.000 1.076 51 N CA 0.171 53.202 53.050 -0.032 0.000 0.889 51 N CB 0.749 39.219 38.487 -0.030 0.000 1.040 51 N HN 0.049 nan 8.380 nan 0.000 0.463 52 A N 0.816 123.615 122.820 -0.034 0.000 2.288 52 A HA 0.321 4.641 4.320 -0.000 0.000 0.328 52 A C 1.258 178.835 177.584 -0.012 0.000 1.123 52 A CA -0.498 51.530 52.037 -0.015 0.000 0.861 52 A CB 1.664 20.656 19.000 -0.013 0.000 1.272 52 A HN -0.037 nan 8.150 nan 0.000 0.490 53 K N -0.435 119.968 120.400 0.006 0.000 2.057 53 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 53 K C 0.397 176.990 176.600 -0.012 0.000 1.050 53 K CA 1.667 57.959 56.287 0.007 0.000 0.935 53 K CB -0.047 32.468 32.500 0.024 0.000 0.715 53 K HN 0.575 nan 8.250 nan 0.000 0.439 54 K N -0.520 119.867 120.400 -0.022 0.000 2.587 54 K HA 0.251 4.571 4.320 -0.000 0.000 0.276 54 K C -2.009 174.540 176.600 -0.085 0.000 0.956 54 K CA -0.782 55.459 56.287 -0.077 0.000 0.857 54 K CB 2.290 34.734 32.500 -0.093 0.000 1.431 54 K HN -0.135 nan 8.250 nan 0.000 0.420 55 V N 3.031 122.843 119.914 -0.169 0.000 2.577 55 V HA 0.426 4.546 4.120 -0.000 0.000 0.303 55 V C -1.415 174.536 176.094 -0.238 0.000 1.042 55 V CA -0.832 61.387 62.300 -0.135 0.000 0.872 55 V CB 1.332 33.080 31.823 -0.125 0.000 0.998 55 V HN 0.633 nan 8.190 nan 0.000 0.423 56 Y N 2.862 123.107 120.300 -0.093 0.000 2.330 56 Y HA 0.661 5.211 4.550 -0.000 0.000 0.336 56 Y C 0.113 175.909 175.900 -0.174 0.000 1.036 56 Y CA -0.758 57.269 58.100 -0.122 0.000 1.125 56 Y CB 1.957 40.349 38.460 -0.113 0.000 1.194 56 Y HN 0.388 nan 8.280 nan 0.000 0.469 57 V N 5.632 125.510 119.914 -0.061 0.000 2.444 57 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 57 V C -0.257 175.725 176.094 -0.185 0.000 1.022 57 V CA -0.945 61.270 62.300 -0.142 0.000 0.850 57 V CB 1.434 33.146 31.823 -0.186 0.000 0.992 57 V HN 0.602 nan 8.190 nan 0.000 0.426 58 I N 4.266 124.742 120.570 -0.157 0.000 2.304 58 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 58 I C -0.132 175.908 176.117 -0.129 0.000 1.018 58 I CA -0.064 61.150 61.300 -0.144 0.000 1.260 58 I CB 1.219 39.155 38.000 -0.107 0.000 1.390 58 I HN 0.592 nan 8.210 nan 0.000 0.475 59 E N 6.170 126.284 120.200 -0.142 0.000 2.246 59 E HA 0.326 4.676 4.350 -0.000 0.000 0.266 59 E C -0.201 176.514 176.600 0.191 0.000 0.880 59 E CA -0.460 55.934 56.400 -0.010 0.000 0.762 59 E CB 1.873 31.535 29.700 -0.063 0.000 1.180 59 E HN 0.589 nan 8.360 nan 0.000 0.416 60 I N 2.497 123.168 120.570 0.168 0.000 2.400 60 I HA 0.071 4.241 4.170 -0.000 0.000 0.248 60 I C 0.248 176.493 176.117 0.214 0.000 1.109 60 I CA 0.390 61.795 61.300 0.175 0.000 1.425 60 I CB 0.420 38.468 38.000 0.080 0.000 1.094 60 I HN 0.538 nan 8.210 nan 0.000 0.425 61 D N 1.579 122.104 120.400 0.208 0.000 2.383 61 D HA 0.115 4.755 4.640 -0.000 0.000 0.245 61 D C 1.152 177.581 176.300 0.216 0.000 1.263 61 D CA 0.355 54.458 54.000 0.172 0.000 0.936 61 D CB 1.073 41.964 40.800 0.152 0.000 1.053 61 D HN 0.214 nan 8.370 nan 0.000 0.507 62 K N 1.856 122.275 120.400 0.030 0.000 2.442 62 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 62 K C 1.793 178.231 176.600 -0.270 0.000 1.042 62 K CA 1.315 57.387 56.287 -0.358 0.000 0.958 62 K CB -0.797 31.408 32.500 -0.492 0.000 0.766 62 K HN 0.542 nan 8.250 nan 0.000 0.474 63 S N -0.033 115.636 115.700 -0.051 0.000 2.607 63 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 63 S C 1.465 176.114 174.600 0.081 0.000 0.969 63 S CA 0.418 58.612 58.200 -0.009 0.000 0.927 63 S CB -0.360 62.856 63.200 0.027 0.000 0.772 63 S HN 0.477 nan 8.310 nan 0.000 0.533 64 L N 0.889 122.237 121.223 0.208 0.000 2.653 64 L HA 0.312 4.652 4.340 -0.000 0.000 0.232 64 L C 2.241 179.347 176.870 0.393 0.000 1.169 64 L CA 0.176 55.256 54.840 0.399 0.000 0.951 64 L CB -0.307 42.061 42.059 0.514 0.000 1.181 64 L HN 0.380 nan 8.230 nan 0.000 0.460 65 E N 1.223 121.534 120.200 0.186 0.000 2.150 65 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 65 E C -0.654 176.006 176.600 0.100 0.000 0.985 65 E CA 0.861 57.375 56.400 0.190 0.000 0.814 65 E CB -0.247 29.390 29.700 -0.104 0.000 0.752 65 E HN 0.291 nan 8.360 nan 0.000 0.466 66 P HA -0.206 nan 4.420 nan 0.000 0.216 66 P C 0.522 177.744 177.300 -0.130 0.000 1.157 66 P CA 1.465 64.456 63.100 -0.182 0.000 0.880 66 P CB -0.164 31.294 31.700 -0.403 0.000 0.791 67 Y N -0.498 119.844 120.300 0.069 0.000 2.224 67 Y HA -0.114 4.436 4.550 -0.000 0.000 0.289 67 Y C 2.591 178.540 175.900 0.081 0.000 1.146 67 Y CA 1.056 59.189 58.100 0.055 0.000 1.182 67 Y CB -1.685 36.797 38.460 0.037 0.000 0.983 67 Y HN -0.081 nan 8.280 nan 0.000 0.524 68 A N 0.604 123.594 122.820 0.282 0.000 1.855 68 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 68 A C 2.149 179.830 177.584 0.162 0.000 1.191 68 A CA 1.802 53.972 52.037 0.221 0.000 0.613 68 A CB -0.744 18.459 19.000 0.338 0.000 0.829 68 A HN 0.427 nan 8.150 nan 0.000 0.442 69 N N 0.162 118.950 118.700 0.147 0.000 2.120 69 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 69 N C 1.919 177.470 175.510 0.068 0.000 1.024 69 N CA 2.191 55.298 53.050 0.095 0.000 0.852 69 N CB -0.510 38.015 38.487 0.063 0.000 1.003 69 N HN 0.634 nan 8.380 nan 0.000 0.424 70 K N 1.546 121.985 120.400 0.065 0.000 2.147 70 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 70 K C 2.307 178.954 176.600 0.079 0.000 1.049 70 K CA 0.872 57.193 56.287 0.057 0.000 0.936 70 K CB -0.986 31.547 32.500 0.056 0.000 0.722 70 K HN 0.175 nan 8.250 nan 0.000 0.446 71 L N 0.093 121.384 121.223 0.113 0.000 2.072 71 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 71 L C 2.483 179.436 176.870 0.139 0.000 1.079 71 L CA 0.867 55.798 54.840 0.152 0.000 0.752 71 L CB -0.133 42.009 42.059 0.138 0.000 0.906 71 L HN 0.254 nan 8.230 nan 0.000 0.436 72 K N 0.102 120.558 120.400 0.094 0.000 2.281 72 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 72 K C 1.859 178.481 176.600 0.037 0.000 1.046 72 K CA 0.972 57.300 56.287 0.068 0.000 0.938 72 K CB -0.219 32.317 32.500 0.060 0.000 0.737 72 K HN 0.350 nan 8.250 nan 0.000 0.458 73 E N 0.608 120.821 120.200 0.022 0.000 2.072 73 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 73 E C 2.180 178.732 176.600 -0.080 0.000 0.982 73 E CA 0.848 57.236 56.400 -0.019 0.000 0.803 73 E CB -0.085 29.605 29.700 -0.016 0.000 0.755 73 E HN 0.328 nan 8.360 nan 0.000 0.453 74 L N -1.400 119.747 121.223 -0.126 0.000 2.298 74 L HA 0.066 4.406 4.340 -0.000 0.000 0.209 74 L C 0.287 176.760 176.870 -0.661 0.000 1.084 74 L CA 0.438 55.034 54.840 -0.407 0.000 0.816 74 L CB -0.027 41.745 42.059 -0.480 0.000 0.967 74 L HN -0.038 nan 8.230 nan 0.000 0.460 75 Y N -0.402 119.892 120.300 -0.009 0.000 2.477 75 Y HA 0.208 4.758 4.550 -0.000 0.000 0.347 75 Y C 0.465 176.352 175.900 -0.022 0.000 0.981 75 Y CA -1.300 56.789 58.100 -0.017 0.000 1.033 75 Y CB 1.012 39.458 38.460 -0.022 0.000 1.245 75 Y HN -0.038 nan 8.280 nan 0.000 0.455 76 N N -0.564 118.208 118.700 0.121 0.000 2.205 76 N HA -0.015 4.725 4.740 -0.000 0.000 0.201 76 N C -0.124 175.403 175.510 0.028 0.000 1.128 76 N CA -0.079 53.002 53.050 0.053 0.000 0.867 76 N CB 0.224 38.727 38.487 0.026 0.000 0.996 76 N HN 0.534 nan 8.380 nan 0.000 0.503 77 N N 1.045 119.768 118.700 0.039 0.000 2.328 77 N HA 0.147 4.887 4.740 -0.000 0.000 0.247 77 N C -0.782 174.675 175.510 -0.089 0.000 1.165 77 N CA -0.334 52.698 53.050 -0.030 0.000 0.873 77 N CB 0.167 38.642 38.487 -0.019 0.000 1.125 77 N HN 0.287 nan 8.380 nan 0.000 0.513 78 I N 0.238 120.765 120.570 -0.072 0.000 2.404 78 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 78 I C -0.338 175.691 176.117 -0.146 0.000 0.992 78 I CA -0.757 60.473 61.300 -0.116 0.000 1.149 78 I CB 2.018 39.983 38.000 -0.059 0.000 1.315 78 I HN 0.050 nan 8.210 nan 0.000 0.446 79 E N 6.908 126.973 120.200 -0.226 0.000 2.218 79 E HA 0.428 4.778 4.350 -0.000 0.000 0.263 79 E C -1.341 175.154 176.600 -0.175 0.000 0.879 79 E CA -0.686 55.591 56.400 -0.205 0.000 0.762 79 E CB 1.410 30.919 29.700 -0.320 0.000 1.166 79 E HN 0.389 nan 8.360 nan 0.000 0.415 80 I N 5.969 126.422 120.570 -0.195 0.000 2.331 80 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 80 I C -0.016 175.871 176.117 -0.383 0.000 0.998 80 I CA -0.674 60.393 61.300 -0.388 0.000 1.267 80 I CB 0.863 38.487 38.000 -0.627 0.000 1.386 80 I HN 0.564 nan 8.210 nan 0.000 0.476 81 I N 5.757 126.119 120.570 -0.347 0.000 2.354 81 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 81 I C -0.783 175.191 176.117 -0.237 0.000 1.007 81 I CA -0.450 60.734 61.300 -0.192 0.000 1.167 81 I CB 0.714 38.688 38.000 -0.043 0.000 1.320 81 I HN 0.435 nan 8.210 nan 0.000 0.458 82 W N 6.030 127.351 121.300 0.035 0.000 2.345 82 W HA 0.631 5.291 4.660 -0.000 0.000 0.308 82 W C 0.860 177.392 176.519 0.021 0.000 1.273 82 W CA 0.236 57.598 57.345 0.028 0.000 1.243 82 W CB 1.125 30.602 29.460 0.028 0.000 1.260 82 W HN 0.709 nan 8.180 nan 0.000 0.509 83 G N 2.004 110.936 108.800 0.220 0.000 2.352 83 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.283 83 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.283 83 G C -1.976 172.968 174.900 0.074 0.000 1.308 83 G CA -1.191 43.986 45.100 0.130 0.000 0.892 83 G HN 0.239 nan 8.290 nan 0.000 0.504 84 D N 0.786 121.215 120.400 0.048 0.000 2.317 84 D HA 0.527 5.167 4.640 -0.000 0.000 0.252 84 D C 1.514 177.820 176.300 0.009 0.000 1.174 84 D CA 0.535 54.549 54.000 0.023 0.000 0.866 84 D CB 1.503 42.315 40.800 0.019 0.000 1.127 84 D HN 0.716 nan 8.370 nan 0.000 0.467 85 A N 4.386 127.201 122.820 -0.009 0.000 2.024 85 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 85 A C 2.172 179.751 177.584 -0.008 0.000 1.164 85 A CA 1.011 53.032 52.037 -0.025 0.000 0.643 85 A CB -0.266 18.705 19.000 -0.049 0.000 0.806 85 A HN 0.726 nan 8.150 nan 0.000 0.451 86 L N -1.815 119.409 121.223 0.002 0.000 2.341 86 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 86 L C 2.078 178.962 176.870 0.024 0.000 1.115 86 L CA 1.009 55.860 54.840 0.017 0.000 0.820 86 L CB -0.139 41.929 42.059 0.015 0.000 0.944 86 L HN 0.296 nan 8.230 nan 0.000 0.452 87 K N -0.792 119.620 120.400 0.020 0.000 2.360 87 K HA 0.168 4.488 4.320 -0.000 0.000 0.196 87 K C 0.373 176.989 176.600 0.026 0.000 1.049 87 K CA -0.129 56.172 56.287 0.024 0.000 1.049 87 K CB 0.909 33.423 32.500 0.023 0.000 0.881 87 K HN -0.060 nan 8.250 nan 0.000 0.542 88 V N 3.011 122.938 119.914 0.022 0.000 2.655 88 V HA -0.064 4.056 4.120 -0.000 0.000 0.300 88 V C 0.275 176.386 176.094 0.027 0.000 1.044 88 V CA -0.087 62.226 62.300 0.021 0.000 1.095 88 V CB 0.759 32.585 31.823 0.005 0.000 0.952 88 V HN 0.205 nan 8.190 nan 0.000 0.485 89 D N 4.461 124.878 120.400 0.029 0.000 2.342 89 D HA 0.092 4.732 4.640 -0.000 0.000 0.260 89 D C 0.798 177.121 176.300 0.038 0.000 1.278 89 D CA 0.188 54.208 54.000 0.033 0.000 0.910 89 D CB 0.953 41.770 40.800 0.029 0.000 1.079 89 D HN 0.472 nan 8.370 nan 0.000 0.496 90 L N 3.543 124.805 121.223 0.066 0.000 2.418 90 L HA 0.002 4.342 4.340 -0.000 0.000 0.218 90 L C 2.057 178.997 176.870 0.117 0.000 1.125 90 L CA 0.058 54.975 54.840 0.128 0.000 0.835 90 L CB -0.102 42.077 42.059 0.200 0.000 0.953 90 L HN 0.343 nan 8.230 nan 0.000 0.454 91 N N 1.415 120.146 118.700 0.051 0.000 2.309 91 N HA -0.147 4.593 4.740 -0.000 0.000 0.182 91 N C 1.289 176.792 175.510 -0.012 0.000 1.018 91 N CA 1.002 54.055 53.050 0.006 0.000 0.876 91 N CB 0.016 38.507 38.487 0.008 0.000 0.972 91 N HN 0.531 nan 8.380 nan 0.000 0.434 92 K N 0.541 120.941 120.400 0.001 0.000 2.476 92 K HA 0.203 4.523 4.320 -0.000 0.000 0.196 92 K C 0.168 176.750 176.600 -0.030 0.000 1.025 92 K CA 0.133 56.417 56.287 -0.004 0.000 1.138 92 K CB 0.146 32.654 32.500 0.013 0.000 0.860 92 K HN 0.036 nan 8.250 nan 0.000 0.515 93 L N 2.354 123.540 121.223 -0.061 0.000 2.329 93 L HA 0.228 4.568 4.340 -0.000 0.000 0.279 93 L C -0.009 176.795 176.870 -0.111 0.000 1.014 93 L CA -0.940 53.785 54.840 -0.191 0.000 0.814 93 L CB 1.554 43.431 42.059 -0.305 0.000 1.257 93 L HN 0.189 nan 8.230 nan 0.000 0.424 94 D N 1.908 122.268 120.400 -0.066 0.000 2.561 94 D HA 0.034 4.674 4.640 -0.000 0.000 0.232 94 D C 0.093 176.421 176.300 0.047 0.000 1.198 94 D CA -0.419 53.577 54.000 -0.005 0.000 0.826 94 D CB -0.398 40.452 40.800 0.082 0.000 0.992 94 D HN 0.243 nan 8.370 nan 0.000 0.490 95 F N 0.639 120.572 119.950 -0.028 0.000 2.406 95 F HA 0.359 4.886 4.527 -0.000 0.000 0.327 95 F C 1.246 177.082 175.800 0.059 0.000 1.153 95 F CA -0.877 57.148 58.000 0.042 0.000 1.218 95 F CB 0.512 39.515 39.000 0.006 0.000 1.215 95 F HN -0.161 nan 8.300 nan 0.000 0.570 96 N N -0.103 118.714 118.700 0.195 0.000 2.193 96 N HA 0.179 4.919 4.740 -0.000 0.000 0.210 96 N C -0.765 174.905 175.510 0.267 0.000 1.215 96 N CA -0.173 52.953 53.050 0.126 0.000 0.901 96 N CB 0.491 39.027 38.487 0.082 0.000 1.060 96 N HN 0.689 nan 8.380 nan 0.000 0.508 97 K N 0.195 120.788 120.400 0.322 0.000 2.512 97 K HA 0.597 4.917 4.320 -0.000 0.000 0.263 97 K C -1.521 175.131 176.600 0.086 0.000 0.966 97 K CA -0.812 55.593 56.287 0.196 0.000 0.851 97 K CB 3.351 35.919 32.500 0.112 0.000 1.395 97 K HN -0.194 nan 8.250 nan 0.000 0.440 98 V N 1.769 121.603 119.914 -0.134 0.000 2.577 98 V HA 0.484 4.604 4.120 -0.000 0.000 0.303 98 V C -0.966 175.004 176.094 -0.206 0.000 1.042 98 V CA -0.895 61.245 62.300 -0.267 0.000 0.872 98 V CB 1.723 33.252 31.823 -0.490 0.000 0.998 98 V HN 0.459 nan 8.190 nan 0.000 0.423 99 V N 2.922 122.738 119.914 -0.162 0.000 2.686 99 V HA 0.998 5.118 4.120 -0.000 0.000 0.306 99 V C -0.087 175.929 176.094 -0.132 0.000 1.065 99 V CA -0.294 61.932 62.300 -0.123 0.000 0.894 99 V CB 1.689 33.466 31.823 -0.076 0.000 1.004 99 V HN 1.220 nan 8.190 nan 0.000 0.424 100 A N 3.327 126.069 122.820 -0.130 0.000 2.594 100 A HA 0.670 4.989 4.320 -0.000 0.000 0.296 100 A C -1.204 176.310 177.584 -0.116 0.000 1.056 100 A CA -0.664 51.297 52.037 -0.128 0.000 0.693 100 A CB 1.474 20.375 19.000 -0.164 0.000 1.278 100 A HN 0.755 nan 8.150 nan 0.000 0.408 101 N N 1.772 120.429 118.700 -0.071 0.000 2.602 101 N HA 0.405 5.145 4.740 -0.000 0.000 0.238 101 N C -0.665 174.799 175.510 -0.076 0.000 1.084 101 N CA -0.128 52.903 53.050 -0.032 0.000 0.952 101 N CB -0.347 38.177 38.487 0.061 0.000 1.244 101 N HN 0.555 nan 8.380 nan 0.000 0.512 102 L N 3.986 125.114 121.223 -0.157 0.000 2.455 102 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 102 L C -1.503 175.293 176.870 -0.123 0.000 1.174 102 L CA -1.569 53.163 54.840 -0.180 0.000 0.869 102 L CB 0.166 42.045 42.059 -0.298 0.000 1.130 102 L HN 0.378 nan 8.230 nan 0.000 0.474 103 P HA -0.089 nan 4.420 nan 0.000 0.264 103 P C 0.154 177.351 177.300 -0.172 0.000 1.236 103 P CA -0.071 62.951 63.100 -0.130 0.000 0.811 103 P CB 0.086 31.694 31.700 -0.152 0.000 0.840 104 Y N 3.071 123.260 120.300 -0.186 0.000 2.446 104 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 104 Y C 1.643 177.432 175.900 -0.186 0.000 1.159 104 Y CA 1.104 59.083 58.100 -0.202 0.000 1.297 104 Y CB -1.289 37.055 38.460 -0.194 0.000 0.974 104 Y HN 0.241 nan 8.280 nan 0.000 0.557 105 Q N 1.081 120.434 119.800 -0.744 0.000 2.297 105 Q HA 0.035 4.375 4.340 -0.000 0.000 0.204 105 Q C 1.828 177.664 176.000 -0.273 0.000 0.962 105 Q CA 1.744 57.208 55.803 -0.565 0.000 0.879 105 Q CB -0.088 28.318 28.738 -0.553 0.000 0.947 105 Q HN 0.915 nan 8.270 nan 0.000 0.462 106 I N -4.083 116.355 120.570 -0.221 0.000 4.025 106 I HA 0.306 4.476 4.170 -0.000 0.000 0.336 106 I C 1.107 177.163 176.117 -0.102 0.000 1.390 106 I CA -0.217 61.009 61.300 -0.125 0.000 1.099 106 I CB 0.483 38.424 38.000 -0.098 0.000 1.049 106 I HN -0.147 nan 8.210 nan 0.000 0.394 107 S N 1.467 117.066 115.700 -0.168 0.000 2.401 107 S HA -0.311 4.159 4.470 -0.000 0.000 0.236 107 S C 2.054 176.630 174.600 -0.040 0.000 1.058 107 S CA 2.542 60.630 58.200 -0.186 0.000 1.151 107 S CB -0.585 62.303 63.200 -0.520 0.000 1.049 107 S HN 0.724 nan 8.310 nan 0.000 0.432 108 S N 1.569 117.258 115.700 -0.019 0.000 2.343 108 S HA -0.021 4.449 4.470 -0.000 0.000 0.219 108 S C -0.848 173.937 174.600 0.308 0.000 1.033 108 S CA 1.295 59.673 58.200 0.298 0.000 1.014 108 S CB -1.253 62.223 63.200 0.460 0.000 0.915 108 S HN 0.276 nan 8.310 nan 0.000 0.435 109 P HA -0.050 nan 4.420 nan 0.000 0.215 109 P C 1.494 178.908 177.300 0.191 0.000 1.153 109 P CA 0.793 64.026 63.100 0.222 0.000 0.853 109 P CB -0.099 31.666 31.700 0.109 0.000 0.788 110 I N -1.069 119.562 120.570 0.102 0.000 2.394 110 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 110 I C 1.847 178.014 176.117 0.083 0.000 1.136 110 I CA 1.834 63.175 61.300 0.068 0.000 1.425 110 I CB -1.053 36.945 38.000 -0.003 0.000 1.079 110 I HN -0.090 nan 8.210 nan 0.000 0.425 111 T N 0.516 115.105 114.554 0.058 0.000 2.652 111 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 111 T C 1.634 176.314 174.700 -0.033 0.000 1.039 111 T CA 2.126 64.219 62.100 -0.010 0.000 1.153 111 T CB -0.464 68.341 68.868 -0.106 0.000 0.863 111 T HN 0.250 nan 8.240 nan 0.000 0.428 112 F N 1.323 121.383 119.950 0.183 0.000 2.234 112 F HA 0.119 4.646 4.527 -0.000 0.000 0.299 112 F C 2.374 178.259 175.800 0.142 0.000 1.087 112 F CA 0.592 58.683 58.000 0.151 0.000 1.340 112 F CB -0.377 38.692 39.000 0.116 0.000 1.031 112 F HN 0.027 nan 8.300 nan 0.000 0.500 113 K N 0.710 121.283 120.400 0.289 0.000 2.026 113 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 113 K C 2.074 178.808 176.600 0.224 0.000 1.048 113 K CA 1.367 57.780 56.287 0.209 0.000 0.929 113 K CB -0.453 32.139 32.500 0.153 0.000 0.713 113 K HN 0.266 nan 8.250 nan 0.000 0.439 114 L N 0.720 122.093 121.223 0.250 0.000 2.017 114 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 114 L C 2.389 179.564 176.870 0.508 0.000 1.073 114 L CA 1.163 56.232 54.840 0.382 0.000 0.745 114 L CB -0.339 41.901 42.059 0.301 0.000 0.894 114 L HN 0.210 nan 8.230 nan 0.000 0.432 115 I N -0.426 120.380 120.570 0.392 0.000 2.286 115 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 115 I C 2.634 178.794 176.117 0.072 0.000 1.115 115 I CA 1.230 62.619 61.300 0.149 0.000 1.392 115 I CB -0.256 37.832 38.000 0.146 0.000 1.065 115 I HN 0.220 nan 8.210 nan 0.000 0.418 116 K N 0.894 121.384 120.400 0.150 0.000 2.026 116 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 116 K C 2.315 178.959 176.600 0.072 0.000 1.048 116 K CA 1.569 57.919 56.287 0.106 0.000 0.929 116 K CB -0.053 32.525 32.500 0.129 0.000 0.713 116 K HN 0.004 nan 8.250 nan 0.000 0.439 117 R N 0.091 120.661 120.500 0.118 0.000 2.081 117 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 117 R C 0.045 176.360 176.300 0.024 0.000 1.131 117 R CA 1.644 57.800 56.100 0.094 0.000 0.960 117 R CB -0.533 29.882 30.300 0.193 0.000 0.856 117 R HN 0.341 nan 8.270 nan 0.000 0.436 118 G N -1.456 107.363 108.800 0.031 0.000 2.719 118 G HA2 0.137 4.097 3.960 -0.000 0.000 0.686 118 G HA3 0.137 4.097 3.960 -0.000 0.000 0.686 118 G C -0.653 174.232 174.900 -0.024 0.000 1.201 118 G CA -0.392 44.619 45.100 -0.148 0.000 0.768 118 G HN 0.712 nan 8.290 nan 0.000 0.629 119 F N -1.508 118.446 119.950 0.006 0.000 2.770 119 F HA 0.680 5.207 4.527 -0.000 0.000 0.313 119 F C 0.166 175.986 175.800 0.033 0.000 1.154 119 F CA -0.819 57.194 58.000 0.022 0.000 0.923 119 F CB 0.143 39.239 39.000 0.161 0.000 1.301 119 F HN 0.327 nan 8.300 nan 0.000 0.449 120 D N 0.619 121.183 120.400 0.273 0.000 2.117 120 D HA 0.121 4.761 4.640 -0.000 0.000 0.198 120 D C -0.150 176.319 176.300 0.282 0.000 0.982 120 D CA 2.077 56.187 54.000 0.184 0.000 0.828 120 D CB 0.194 41.075 40.800 0.136 0.000 0.967 120 D HN 0.396 nan 8.370 nan 0.000 0.464 121 L N -1.165 120.334 121.223 0.460 0.000 2.592 121 L HA 0.567 4.907 4.340 -0.000 0.000 0.258 121 L C -1.942 175.057 176.870 0.215 0.000 0.926 121 L CA -0.666 54.390 54.840 0.359 0.000 0.885 121 L CB 1.832 44.000 42.059 0.181 0.000 1.380 121 L HN -0.085 nan 8.230 nan 0.000 0.415 122 A N 3.489 126.387 122.820 0.130 0.000 2.365 122 A HA 0.895 5.215 4.320 -0.000 0.000 0.318 122 A C -1.544 176.039 177.584 -0.002 0.000 1.091 122 A CA -0.564 51.385 52.037 -0.146 0.000 0.763 122 A CB 1.982 20.715 19.000 -0.445 0.000 1.248 122 A HN 0.526 nan 8.150 nan 0.000 0.442 123 V N 3.455 123.345 119.914 -0.040 0.000 2.340 123 V HA 0.386 4.505 4.120 -0.000 0.000 0.277 123 V C -0.664 175.406 176.094 -0.041 0.000 1.017 123 V CA -0.025 62.279 62.300 0.007 0.000 0.820 123 V CB 0.402 32.236 31.823 0.018 0.000 1.028 123 V HN 0.721 nan 8.190 nan 0.000 0.436 124 L N 4.090 125.290 121.223 -0.038 0.000 2.346 124 L HA 0.661 5.001 4.340 -0.000 0.000 0.274 124 L C -0.278 176.466 176.870 -0.211 0.000 1.007 124 L CA -0.655 54.066 54.840 -0.200 0.000 0.818 124 L CB 2.348 44.184 42.059 -0.372 0.000 1.284 124 L HN 0.516 nan 8.230 nan 0.000 0.424 125 M N 2.315 121.774 119.600 -0.235 0.000 2.144 125 M HA 0.425 4.905 4.480 -0.000 0.000 0.356 125 M C -1.467 174.677 176.300 -0.260 0.000 1.217 125 M CA 0.064 55.303 55.300 -0.101 0.000 1.087 125 M CB 0.588 33.211 32.600 0.038 0.000 1.609 125 M HN 0.350 nan 8.290 nan 0.000 0.467 126 Y N 1.267 121.618 120.300 0.084 0.000 2.633 126 Y HA 0.379 4.929 4.550 -0.000 0.000 0.339 126 Y C -0.116 175.825 175.900 0.069 0.000 1.045 126 Y CA -0.941 57.192 58.100 0.056 0.000 1.098 126 Y CB 1.251 39.806 38.460 0.158 0.000 1.296 126 Y HN 0.499 nan 8.280 nan 0.000 0.494 127 Q N 0.585 120.512 119.800 0.211 0.000 2.349 127 Q HA -0.094 4.246 4.340 -0.000 0.000 0.287 127 Q C 0.278 176.442 176.000 0.274 0.000 1.044 127 Q CA 0.169 56.064 55.803 0.153 0.000 0.918 127 Q CB 0.478 29.254 28.738 0.062 0.000 1.242 127 Q HN 0.761 nan 8.270 nan 0.000 0.405 128 Y N 2.636 123.009 120.300 0.121 0.000 2.081 128 Y HA -0.339 4.211 4.550 0.000 0.000 0.280 128 Y C 2.115 178.072 175.900 0.096 0.000 1.163 128 Y CA 2.489 60.661 58.100 0.120 0.000 1.135 128 Y CB -0.042 38.484 38.460 0.109 0.000 0.970 128 Y HN 0.833 nan 8.280 nan 0.000 0.498 129 E N -0.881 119.308 120.200 -0.018 0.000 2.058 129 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 129 E C 2.238 178.785 176.600 -0.089 0.000 0.997 129 E CA 1.541 57.862 56.400 -0.131 0.000 0.801 129 E CB -0.711 28.979 29.700 -0.017 0.000 0.746 129 E HN 0.473 nan 8.360 nan 0.000 0.450 130 F N 0.918 120.807 119.950 -0.101 0.000 2.120 130 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 130 F C 2.103 177.777 175.800 -0.210 0.000 1.095 130 F CA 1.762 59.691 58.000 -0.119 0.000 1.249 130 F CB -0.404 38.570 39.000 -0.043 0.000 0.995 130 F HN 0.156 nan 8.300 nan 0.000 0.480 131 A N -0.169 122.650 122.820 -0.002 0.000 1.898 131 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 131 A C 2.258 179.723 177.584 -0.198 0.000 1.181 131 A CA 1.671 53.648 52.037 -0.099 0.000 0.620 131 A CB -0.659 18.399 19.000 0.096 0.000 0.819 131 A HN 0.398 nan 8.150 nan 0.000 0.442 132 K N -0.584 119.641 120.400 -0.292 0.000 2.063 132 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 132 K C 2.311 178.782 176.600 -0.215 0.000 1.048 132 K CA 1.559 57.671 56.287 -0.291 0.000 0.928 132 K CB -0.179 32.066 32.500 -0.426 0.000 0.713 132 K HN 0.408 nan 8.250 nan 0.000 0.442 133 R N 0.237 120.577 120.500 -0.267 0.000 2.081 133 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 133 R C 2.332 178.463 176.300 -0.282 0.000 1.131 133 R CA 1.566 57.499 56.100 -0.279 0.000 0.960 133 R CB -0.203 29.870 30.300 -0.379 0.000 0.856 133 R HN 0.197 nan 8.270 nan 0.000 0.436 134 M N 0.178 119.568 119.600 -0.350 0.000 2.159 134 M HA -0.114 4.365 4.480 -0.000 0.000 0.263 134 M C 2.127 178.353 176.300 -0.123 0.000 1.063 134 M CA 1.391 56.519 55.300 -0.286 0.000 1.110 134 M CB -0.015 32.379 32.600 -0.344 0.000 1.374 134 M HN 0.149 nan 8.290 nan 0.000 0.411 135 V N -2.808 117.054 119.914 -0.087 0.000 3.660 135 V HA 0.427 4.546 4.120 -0.000 0.000 0.276 135 V C 0.969 177.076 176.094 0.022 0.000 1.317 135 V CA -0.326 61.966 62.300 -0.013 0.000 1.097 135 V CB -1.242 30.579 31.823 -0.003 0.000 0.863 135 V HN 0.194 nan 8.190 nan 0.000 0.438 136 A N 1.500 124.334 122.820 0.024 0.000 2.546 136 A HA 0.239 4.559 4.320 -0.000 0.000 0.243 136 A C 0.585 178.238 177.584 0.114 0.000 1.063 136 A CA 0.214 52.296 52.037 0.074 0.000 0.757 136 A CB -0.186 18.878 19.000 0.106 0.000 0.991 136 A HN 0.654 nan 8.150 nan 0.000 0.503 137 K N 1.609 122.017 120.400 0.012 0.000 2.219 137 K HA 0.139 4.459 4.320 -0.000 0.000 0.258 137 K C 0.684 177.064 176.600 -0.366 0.000 1.008 137 K CA -0.355 55.868 56.287 -0.107 0.000 0.928 137 K CB 0.529 32.983 32.500 -0.075 0.000 0.983 137 K HN 0.884 nan 8.250 nan 0.000 0.484 138 E N 0.647 120.428 120.200 -0.699 0.000 2.418 138 E HA -0.005 4.344 4.350 -0.000 0.000 0.261 138 E C 0.666 177.019 176.600 -0.412 0.000 1.070 138 E CA 0.482 56.201 56.400 -1.135 0.000 0.931 138 E CB 0.353 29.541 29.700 -0.852 0.000 0.954 138 E HN 0.793 nan 8.360 nan 0.000 0.439 139 G N 1.771 110.458 108.800 -0.188 0.000 2.162 139 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 139 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 139 G C 0.383 175.432 174.900 0.249 0.000 0.976 139 G CA 0.918 46.044 45.100 0.045 0.000 0.655 139 G HN 1.093 nan 8.290 nan 0.000 0.533 140 T N -3.131 111.543 114.554 0.200 0.000 2.937 140 T HA 0.657 5.007 4.350 -0.000 0.000 0.283 140 T C 1.319 176.120 174.700 0.167 0.000 1.012 140 T CA 0.329 62.521 62.100 0.153 0.000 0.997 140 T CB 2.009 70.919 68.868 0.069 0.000 1.136 140 T HN 0.223 nan 8.240 nan 0.000 0.551 141 K N -0.010 120.432 120.400 0.069 0.000 2.097 141 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 141 K C 0.968 177.569 176.600 0.000 0.000 1.049 141 K CA 1.825 58.115 56.287 0.005 0.000 0.933 141 K CB -0.265 32.226 32.500 -0.015 0.000 0.717 141 K HN 0.621 nan 8.250 nan 0.000 0.442 142 D N -0.516 119.894 120.400 0.017 0.000 2.354 142 D HA -0.081 4.559 4.640 -0.000 0.000 0.209 142 D C -0.083 176.216 176.300 -0.003 0.000 1.015 142 D CA 0.097 54.078 54.000 -0.030 0.000 0.867 142 D CB -0.002 40.754 40.800 -0.073 0.000 0.933 142 D HN 0.150 nan 8.370 nan 0.000 0.520 143 Y N 1.835 122.107 120.300 -0.046 0.000 2.650 143 Y HA 0.320 4.870 4.550 -0.000 0.000 0.331 143 Y C 0.781 176.623 175.900 -0.097 0.000 1.165 143 Y CA 0.484 58.565 58.100 -0.033 0.000 1.473 143 Y CB 0.386 38.907 38.460 0.102 0.000 1.224 143 Y HN -0.063 nan 8.280 nan 0.000 0.533 144 G N 5.173 113.501 108.800 -0.787 0.000 2.650 144 G HA2 0.141 4.101 3.960 -0.000 0.000 0.310 144 G HA3 0.141 4.101 3.960 -0.000 0.000 0.310 144 G C -0.115 173.775 174.900 -1.684 0.000 1.270 144 G CA -0.567 43.834 45.100 -1.166 0.000 0.810 144 G HN 0.555 nan 8.290 nan 0.000 0.493 145 R N -0.933 118.630 120.500 -1.563 0.000 2.096 145 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 145 R C 2.521 178.510 176.300 -0.517 0.000 1.127 145 R CA 1.864 57.366 56.100 -0.997 0.000 0.968 145 R CB -0.391 29.630 30.300 -0.464 0.000 0.861 145 R HN 0.350 nan 8.270 nan 0.000 0.440 146 L N 0.693 121.667 121.223 -0.415 0.000 2.042 146 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 146 L C 1.951 178.689 176.870 -0.221 0.000 1.076 146 L CA 2.056 56.755 54.840 -0.234 0.000 0.749 146 L CB -0.516 41.325 42.059 -0.363 0.000 0.893 146 L HN 0.123 nan 8.230 nan 0.000 0.432 147 S N -0.929 114.566 115.700 -0.342 0.000 2.359 147 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 147 S C 1.924 176.466 174.600 -0.097 0.000 1.035 147 S CA 1.612 59.685 58.200 -0.212 0.000 1.018 147 S CB -0.687 62.372 63.200 -0.236 0.000 0.876 147 S HN 0.383 nan 8.310 nan 0.000 0.448 148 V N 2.042 121.837 119.914 -0.198 0.000 2.453 148 V HA -0.067 4.053 4.120 -0.000 0.000 0.247 148 V C 2.664 178.830 176.094 0.121 0.000 1.048 148 V CA 1.409 63.713 62.300 0.007 0.000 1.049 148 V CB -1.329 30.509 31.823 0.026 0.000 0.672 148 V HN 0.535 nan 8.190 nan 0.000 0.457 149 A N -0.116 122.745 122.820 0.068 0.000 1.972 149 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 149 A C 2.322 180.123 177.584 0.362 0.000 1.169 149 A CA 2.035 54.196 52.037 0.205 0.000 0.635 149 A CB -0.431 18.610 19.000 0.068 0.000 0.810 149 A HN 0.363 nan 8.150 nan 0.000 0.446 150 V N -0.745 119.322 119.914 0.255 0.000 2.374 150 V HA -0.177 3.942 4.120 -0.000 0.000 0.241 150 V C 2.336 178.523 176.094 0.154 0.000 1.034 150 V CA 1.678 64.086 62.300 0.180 0.000 1.037 150 V CB -0.866 30.972 31.823 0.025 0.000 0.682 150 V HN 0.584 nan 8.190 nan 0.000 0.463 151 Q N 0.751 120.635 119.800 0.140 0.000 2.437 151 Q HA -0.109 4.231 4.340 -0.000 0.000 0.210 151 Q C 2.183 178.321 176.000 0.231 0.000 0.972 151 Q CA 1.402 57.306 55.803 0.168 0.000 0.903 151 Q CB -0.150 28.689 28.738 0.169 0.000 0.967 151 Q HN 0.784 nan 8.270 nan 0.000 0.486 152 S N -0.480 115.341 115.700 0.202 0.000 2.528 152 S HA 0.053 4.523 4.470 -0.000 0.000 0.219 152 S C 1.537 176.263 174.600 0.211 0.000 0.985 152 S CA 0.024 58.325 58.200 0.169 0.000 0.914 152 S CB 0.273 63.514 63.200 0.068 0.000 0.776 152 S HN 0.264 nan 8.310 nan 0.000 0.526 153 R N 0.440 121.047 120.500 0.179 0.000 2.419 153 R HA 0.613 4.953 4.340 -0.000 0.000 0.235 153 R C 0.148 176.494 176.300 0.076 0.000 0.899 153 R CA 0.556 56.728 56.100 0.119 0.000 1.048 153 R CB 1.130 31.511 30.300 0.135 0.000 1.182 153 R HN 0.416 nan 8.270 nan 0.000 0.544 154 A N 0.561 123.442 122.820 0.101 0.000 2.608 154 A HA 0.364 4.684 4.320 -0.000 0.000 0.292 154 A C -1.916 175.723 177.584 0.092 0.000 1.066 154 A CA -0.954 51.125 52.037 0.070 0.000 0.676 154 A CB 1.283 20.322 19.000 0.067 0.000 1.277 154 A HN -0.038 nan 8.150 nan 0.000 0.413 155 D N 1.471 121.917 120.400 0.077 0.000 2.249 155 D HA 0.478 5.118 4.640 -0.000 0.000 0.246 155 D C -0.011 176.344 176.300 0.090 0.000 1.114 155 D CA 0.254 54.302 54.000 0.080 0.000 0.854 155 D CB 1.649 42.486 40.800 0.062 0.000 1.132 155 D HN 0.826 nan 8.370 nan 0.000 0.461 156 V N -0.369 119.596 119.914 0.085 0.000 2.823 156 V HA 0.848 4.967 4.120 -0.000 0.000 0.312 156 V C -0.732 175.407 176.094 0.075 0.000 1.072 156 V CA -1.041 61.310 62.300 0.084 0.000 0.937 156 V CB 2.206 34.066 31.823 0.062 0.000 1.013 156 V HN 0.642 nan 8.190 nan 0.000 0.430 157 E N 2.974 123.225 120.200 0.085 0.000 2.388 157 E HA 0.524 4.874 4.350 -0.000 0.000 0.289 157 E C -1.419 175.243 176.600 0.103 0.000 0.944 157 E CA -0.921 55.528 56.400 0.082 0.000 0.792 157 E CB 1.924 31.670 29.700 0.077 0.000 1.239 157 E HN 0.675 nan 8.360 nan 0.000 0.412 158 I N 3.676 124.310 120.570 0.106 0.000 2.587 158 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 158 I C 0.980 177.178 176.117 0.135 0.000 1.134 158 I CA -0.031 61.354 61.300 0.142 0.000 1.410 158 I CB 0.834 38.934 38.000 0.166 0.000 1.392 158 I HN 0.579 nan 8.210 nan 0.000 0.545 159 V N 6.403 126.404 119.914 0.144 0.000 2.379 159 V HA 0.111 4.231 4.120 -0.000 0.000 0.243 159 V C 0.811 176.988 176.094 0.139 0.000 1.035 159 V CA 1.425 63.801 62.300 0.127 0.000 1.035 159 V CB -0.179 31.716 31.823 0.119 0.000 0.673 159 V HN 0.885 nan 8.190 nan 0.000 0.457 160 A N -0.700 122.226 122.820 0.176 0.000 2.589 160 A HA 0.576 4.896 4.320 -0.000 0.000 0.296 160 A C -0.830 176.884 177.584 0.216 0.000 1.062 160 A CA -0.609 51.551 52.037 0.205 0.000 0.686 160 A CB 1.352 20.509 19.000 0.261 0.000 1.282 160 A HN 0.088 nan 8.150 nan 0.000 0.404 161 K N 1.316 121.828 120.400 0.187 0.000 2.227 161 K HA 0.561 4.881 4.320 -0.000 0.000 0.280 161 K C -1.071 175.590 176.600 0.101 0.000 1.041 161 K CA -0.282 56.080 56.287 0.125 0.000 0.905 161 K CB 0.933 33.415 32.500 -0.031 0.000 1.068 161 K HN 0.472 nan 8.250 nan 0.000 0.470 162 V N 7.340 127.246 119.914 -0.014 0.000 2.347 162 V HA 0.283 4.403 4.120 -0.000 0.000 0.280 162 V C -2.027 173.867 176.094 -0.333 0.000 1.021 162 V CA -2.071 59.972 62.300 -0.427 0.000 0.847 162 V CB 0.933 32.523 31.823 -0.388 0.000 0.990 162 V HN 0.811 nan 8.190 nan 0.000 0.444 163 P HA 0.204 nan 4.420 nan 0.000 0.271 163 P C -2.341 174.690 177.300 -0.449 0.000 1.218 163 P CA -1.651 60.988 63.100 -0.768 0.000 0.780 163 P CB 0.679 32.148 31.700 -0.385 0.000 0.901 164 P HA -0.188 nan 4.420 nan 0.000 0.217 164 P C 1.637 178.958 177.300 0.035 0.000 1.148 164 P CA 1.864 64.864 63.100 -0.166 0.000 0.828 164 P CB -0.393 31.168 31.700 -0.232 0.000 0.783 165 S N -1.015 114.656 115.700 -0.047 0.000 2.507 165 S HA -0.019 4.451 4.470 -0.000 0.000 0.235 165 S C 1.902 176.515 174.600 0.023 0.000 0.988 165 S CA 0.834 59.045 58.200 0.019 0.000 0.944 165 S CB -1.115 62.082 63.200 -0.004 0.000 0.762 165 S HN 0.123 nan 8.310 nan 0.000 0.526 166 A N 0.216 122.996 122.820 -0.066 0.000 2.168 166 A HA 0.400 4.720 4.320 -0.000 0.000 0.215 166 A C 0.362 177.739 177.584 -0.345 0.000 1.152 166 A CA 0.147 52.040 52.037 -0.240 0.000 0.716 166 A CB -0.430 18.235 19.000 -0.559 0.000 0.794 166 A HN 0.528 nan 8.150 nan 0.000 0.465 167 F N -2.949 116.983 119.950 -0.029 0.000 2.556 167 F HA 0.616 5.143 4.527 -0.000 0.000 0.327 167 F C -0.439 175.435 175.800 0.123 0.000 1.059 167 F CA -1.008 57.002 58.000 0.018 0.000 0.953 167 F CB 1.317 40.278 39.000 -0.065 0.000 1.227 167 F HN 0.062 nan 8.300 nan 0.000 0.478 168 Y N 2.448 122.891 120.300 0.238 0.000 2.396 168 Y HA 0.453 5.003 4.550 0.000 0.000 0.332 168 Y C -2.725 173.318 175.900 0.239 0.000 1.034 168 Y CA -2.625 55.584 58.100 0.183 0.000 1.057 168 Y CB 1.922 40.458 38.460 0.126 0.000 1.220 168 Y HN 0.296 nan 8.280 nan 0.000 0.440 169 P HA 0.016 nan 4.420 nan 0.000 0.269 169 P C -1.340 175.732 177.300 -0.381 0.000 1.211 169 P CA 0.145 62.676 63.100 -0.948 0.000 0.781 169 P CB 0.564 31.924 31.700 -0.566 0.000 0.877 170 K N 2.898 123.115 120.400 -0.305 0.000 2.234 170 K HA 0.367 4.687 4.320 -0.000 0.000 0.282 170 K C -2.151 174.309 176.600 -0.233 0.000 1.039 170 K CA -1.627 54.579 56.287 -0.135 0.000 0.928 170 K CB -0.357 32.116 32.500 -0.044 0.000 1.039 170 K HN 0.346 nan 8.250 nan 0.000 0.470 171 P HA 0.051 nan 4.420 nan 0.000 0.272 171 P C 0.074 177.218 177.300 -0.260 0.000 1.230 171 P CA -0.481 62.386 63.100 -0.388 0.000 0.788 171 P CB 0.623 31.979 31.700 -0.573 0.000 0.949 172 K N -0.044 120.213 120.400 -0.238 0.000 2.288 172 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 172 K C 0.863 177.402 176.600 -0.103 0.000 1.048 172 K CA 0.910 57.108 56.287 -0.148 0.000 0.956 172 K CB -0.455 31.966 32.500 -0.131 0.000 0.746 172 K HN 0.433 nan 8.250 nan 0.000 0.461 173 V N -3.108 116.728 119.914 -0.129 0.000 3.126 173 V HA 0.408 4.528 4.120 -0.000 0.000 0.314 173 V C -0.109 175.973 176.094 -0.020 0.000 1.138 173 V CA -1.546 60.745 62.300 -0.014 0.000 1.034 173 V CB 0.814 32.642 31.823 0.008 0.000 1.075 173 V HN -0.022 nan 8.190 nan 0.000 0.442 174 Y N 0.523 120.786 120.300 -0.062 0.000 2.426 174 Y HA 0.442 4.992 4.550 -0.000 0.000 0.344 174 Y C 1.271 177.165 175.900 -0.010 0.000 1.256 174 Y CA 1.027 59.085 58.100 -0.071 0.000 1.451 174 Y CB 0.989 39.345 38.460 -0.173 0.000 1.342 174 Y HN 0.813 nan 8.280 nan 0.000 0.600 175 S N 0.026 115.807 115.700 0.135 0.000 2.759 175 S HA 0.888 5.358 4.470 -0.000 0.000 0.310 175 S C -1.119 173.634 174.600 0.255 0.000 1.123 175 S CA -0.616 57.687 58.200 0.172 0.000 0.959 175 S CB 1.710 64.986 63.200 0.127 0.000 1.172 175 S HN 0.716 nan 8.310 nan 0.000 0.539 176 A N 0.870 123.860 122.820 0.284 0.000 2.488 176 A HA 0.687 5.007 4.320 -0.000 0.000 0.298 176 A C -1.210 176.533 177.584 0.265 0.000 1.044 176 A CA -0.653 51.562 52.037 0.296 0.000 0.693 176 A CB 0.595 19.834 19.000 0.399 0.000 1.272 176 A HN 0.684 nan 8.150 nan 0.000 0.402 177 I N 2.145 122.848 120.570 0.222 0.000 2.396 177 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 177 I C -0.552 175.694 176.117 0.215 0.000 1.056 177 I CA -0.379 61.036 61.300 0.192 0.000 1.365 177 I CB 1.195 39.294 38.000 0.165 0.000 1.407 177 I HN 0.286 nan 8.210 nan 0.000 0.509 178 V N 6.707 126.772 119.914 0.251 0.000 2.409 178 V HA 0.256 4.376 4.120 -0.000 0.000 0.291 178 V C 0.077 176.294 176.094 0.204 0.000 1.020 178 V CA -0.898 61.557 62.300 0.259 0.000 0.848 178 V CB 1.577 33.628 31.823 0.379 0.000 0.990 178 V HN 0.641 nan 8.190 nan 0.000 0.430 179 K N 5.623 126.118 120.400 0.158 0.000 2.276 179 K HA 0.577 4.897 4.320 -0.000 0.000 0.285 179 K C -0.959 175.737 176.600 0.160 0.000 1.062 179 K CA -0.211 56.160 56.287 0.139 0.000 0.918 179 K CB 0.558 33.126 32.500 0.112 0.000 1.055 179 K HN 0.666 nan 8.250 nan 0.000 0.477 180 I N 4.808 125.497 120.570 0.198 0.000 2.382 180 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 180 I C -0.375 175.923 176.117 0.302 0.000 1.002 180 I CA -0.680 60.771 61.300 0.251 0.000 1.135 180 I CB 1.674 39.877 38.000 0.338 0.000 1.288 180 I HN 0.542 nan 8.210 nan 0.000 0.448 181 K N 8.548 129.063 120.400 0.190 0.000 2.527 181 K HA 0.457 4.777 4.320 -0.000 0.000 0.240 181 K C -2.671 173.956 176.600 0.044 0.000 0.989 181 K CA -1.683 54.685 56.287 0.136 0.000 0.985 181 K CB 1.315 33.873 32.500 0.098 0.000 1.221 181 K HN 0.158 nan 8.250 nan 0.000 0.458 182 P HA -0.021 nan 4.420 nan 0.000 0.264 182 P C -1.048 176.204 177.300 -0.080 0.000 1.183 182 P CA 0.002 63.012 63.100 -0.150 0.000 0.763 182 P CB 0.432 31.887 31.700 -0.409 0.000 0.807 183 N N 2.327 120.998 118.700 -0.048 0.000 2.664 183 N HA 0.128 4.868 4.740 -0.000 0.000 0.257 183 N C 0.540 176.028 175.510 -0.037 0.000 1.108 183 N CA -0.359 52.667 53.050 -0.040 0.000 0.822 183 N CB 0.472 38.941 38.487 -0.031 0.000 1.199 183 N HN 0.078 nan 8.380 nan 0.000 0.529 184 K N 0.976 121.347 120.400 -0.049 0.000 2.148 184 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 184 K C 1.224 177.806 176.600 -0.030 0.000 1.050 184 K CA 1.150 57.413 56.287 -0.041 0.000 0.942 184 K CB 0.199 32.670 32.500 -0.049 0.000 0.724 184 K HN 0.488 nan 8.250 nan 0.000 0.446 185 G N 0.073 108.851 108.800 -0.038 0.000 3.707 185 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.286 185 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.286 185 G C 0.716 175.568 174.900 -0.080 0.000 1.112 185 G CA -0.338 44.740 45.100 -0.037 0.000 0.861 185 G HN 0.108 nan 8.290 nan 0.000 0.534 186 K N -0.428 119.904 120.400 -0.113 0.000 2.097 186 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 186 K C -0.459 175.805 176.600 -0.560 0.000 1.050 186 K CA 0.834 56.940 56.287 -0.302 0.000 0.938 186 K CB -0.005 32.353 32.500 -0.236 0.000 0.718 186 K HN 0.329 nan 8.250 nan 0.000 0.442 187 Y N -0.746 119.540 120.300 -0.023 0.000 2.470 187 Y HA 0.179 4.729 4.550 -0.000 0.000 0.341 187 Y C -0.780 175.101 175.900 -0.033 0.000 1.021 187 Y CA -1.402 56.682 58.100 -0.027 0.000 1.025 187 Y CB 1.175 39.590 38.460 -0.076 0.000 1.266 187 Y HN 0.024 nan 8.280 nan 0.000 0.448 188 H N 3.424 122.534 119.070 0.068 0.000 2.803 188 H HA 0.561 5.117 4.556 -0.000 0.000 0.330 188 H C -1.149 174.158 175.328 -0.035 0.000 1.057 188 H CA 0.293 56.344 56.048 0.006 0.000 1.458 188 H CB 0.465 30.232 29.762 0.008 0.000 1.470 188 H HN 0.612 nan 8.280 nan 0.000 0.560 189 I N 5.913 126.083 120.570 -0.665 0.000 2.468 189 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 189 I C 0.835 176.568 176.117 -0.639 0.000 1.038 189 I CA -0.632 60.326 61.300 -0.571 0.000 1.083 189 I CB 1.832 39.548 38.000 -0.473 0.000 1.223 189 I HN 0.722 nan 8.210 nan 0.000 0.443 190 E N 3.386 123.263 120.200 -0.539 0.000 2.035 190 E HA -0.197 4.152 4.350 -0.000 0.000 0.204 190 E C 0.548 176.900 176.600 -0.412 0.000 1.025 190 E CA 1.544 57.722 56.400 -0.370 0.000 0.835 190 E CB 0.053 29.610 29.700 -0.238 0.000 0.764 190 E HN 0.579 nan 8.360 nan 0.000 0.457 191 N N -0.476 117.915 118.700 -0.515 0.000 2.397 191 N HA 0.018 4.758 4.740 -0.000 0.000 0.291 191 N C -0.005 175.418 175.510 -0.145 0.000 1.065 191 N CA 0.004 52.805 53.050 -0.415 0.000 0.884 191 N CB 1.953 39.941 38.487 -0.832 0.000 1.551 191 N HN -0.091 nan 8.380 nan 0.000 0.487 192 E N 2.278 122.443 120.200 -0.058 0.000 2.112 192 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 192 E C 0.738 177.408 176.600 0.116 0.000 0.979 192 E CA 0.847 57.274 56.400 0.044 0.000 0.814 192 E CB 0.266 29.977 29.700 0.017 0.000 0.762 192 E HN 0.526 nan 8.360 nan 0.000 0.460 193 N N 0.507 119.255 118.700 0.079 0.000 2.036 193 N HA -0.216 4.524 4.740 -0.000 0.000 0.195 193 N C 1.586 177.173 175.510 0.128 0.000 1.037 193 N CA 1.100 54.203 53.050 0.088 0.000 0.855 193 N CB -0.642 37.897 38.487 0.087 0.000 1.033 193 N HN 0.170 nan 8.380 nan 0.000 0.423 194 F N 0.726 120.693 119.950 0.029 0.000 2.095 194 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 194 F C 2.221 178.119 175.800 0.162 0.000 1.104 194 F CA 1.036 59.090 58.000 0.090 0.000 1.232 194 F CB -0.461 38.554 39.000 0.024 0.000 0.987 194 F HN -0.028 nan 8.300 nan 0.000 0.475 195 F N 1.389 121.403 119.950 0.107 0.000 2.126 195 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 195 F C 2.151 177.972 175.800 0.034 0.000 1.096 195 F CA 2.121 60.155 58.000 0.057 0.000 1.255 195 F CB -0.776 38.235 39.000 0.018 0.000 0.997 195 F HN -0.045 nan 8.300 nan 0.000 0.479 196 D N 0.290 120.684 120.400 -0.010 0.000 2.097 196 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 196 D C 1.923 178.125 176.300 -0.164 0.000 0.984 196 D CA 1.590 55.510 54.000 -0.133 0.000 0.826 196 D CB -0.556 40.215 40.800 -0.048 0.000 0.973 196 D HN 0.304 nan 8.370 nan 0.000 0.460 197 D N -0.183 120.140 120.400 -0.128 0.000 2.117 197 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 197 D C 1.871 178.061 176.300 -0.184 0.000 0.987 197 D CA 0.427 54.340 54.000 -0.146 0.000 0.829 197 D CB -0.531 40.185 40.800 -0.140 0.000 0.961 197 D HN 0.192 nan 8.370 nan 0.000 0.460 198 F N 1.283 120.979 119.950 -0.423 0.000 2.102 198 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 198 F C 2.210 177.845 175.800 -0.276 0.000 1.105 198 F CA 1.112 58.894 58.000 -0.363 0.000 1.239 198 F CB -0.184 38.601 39.000 -0.358 0.000 0.991 198 F HN -0.116 nan 8.300 nan 0.000 0.474 199 L N -0.143 120.984 121.223 -0.160 0.000 2.042 199 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 199 L C 2.691 179.504 176.870 -0.095 0.000 1.076 199 L CA 1.743 56.488 54.840 -0.160 0.000 0.749 199 L CB -0.694 41.182 42.059 -0.306 0.000 0.893 199 L HN 0.126 nan 8.230 nan 0.000 0.432 200 R N -0.344 120.072 120.500 -0.140 0.000 2.081 200 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 200 R C 2.346 178.580 176.300 -0.110 0.000 1.131 200 R CA 1.416 57.453 56.100 -0.105 0.000 0.960 200 R CB -0.191 30.043 30.300 -0.109 0.000 0.856 200 R HN 0.374 nan 8.270 nan 0.000 0.436 201 A N 1.104 123.821 122.820 -0.171 0.000 1.872 201 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 201 A C 2.115 179.590 177.584 -0.181 0.000 1.187 201 A CA 1.510 53.452 52.037 -0.159 0.000 0.614 201 A CB -0.586 18.293 19.000 -0.202 0.000 0.826 201 A HN 0.512 nan 8.150 nan 0.000 0.442 202 I N -4.957 115.391 120.570 -0.369 0.000 2.353 202 I HA -0.037 4.132 4.170 -0.000 0.000 0.248 202 I C 1.892 177.773 176.117 -0.394 0.000 1.119 202 I CA 1.398 62.426 61.300 -0.453 0.000 1.417 202 I CB -0.471 37.094 38.000 -0.726 0.000 1.078 202 I HN 0.075 nan 8.210 nan 0.000 0.421 203 F N 1.452 121.303 119.950 -0.165 0.000 2.802 203 F HA 0.110 4.637 4.527 -0.000 0.000 0.300 203 F C 2.352 178.051 175.800 -0.168 0.000 1.168 203 F CA 0.684 58.597 58.000 -0.145 0.000 1.433 203 F CB -0.553 38.344 39.000 -0.171 0.000 1.115 203 F HN 0.140 nan 8.300 nan 0.000 0.582 204 Q N -0.838 118.912 119.800 -0.084 0.000 2.472 204 Q HA -0.032 4.308 4.340 -0.000 0.000 0.208 204 Q C -0.075 175.528 176.000 -0.661 0.000 0.958 204 Q CA 0.770 56.393 55.803 -0.299 0.000 0.932 204 Q CB 0.089 28.652 28.738 -0.292 0.000 1.007 204 Q HN 0.445 nan 8.270 nan 0.000 0.508 205 H N -1.061 117.967 119.070 -0.071 0.000 2.695 205 H HA 0.136 4.692 4.556 -0.000 0.000 0.222 205 H C 0.378 175.666 175.328 -0.068 0.000 1.412 205 H CA -0.153 55.853 56.048 -0.069 0.000 1.347 205 H CB 0.362 30.070 29.762 -0.090 0.000 1.858 205 H HN 0.123 nan 8.280 nan 0.000 0.519 206 R N 1.102 121.625 120.500 0.039 0.000 2.120 206 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 206 R C 0.753 177.165 176.300 0.187 0.000 1.123 206 R CA 1.341 57.499 56.100 0.096 0.000 0.975 206 R CB 0.276 30.675 30.300 0.166 0.000 0.866 206 R HN 0.101 nan 8.270 nan 0.000 0.446 207 N N 0.561 119.332 118.700 0.118 0.000 2.270 207 N HA 0.035 4.775 4.740 -0.000 0.000 0.198 207 N C -0.823 174.776 175.510 0.149 0.000 1.117 207 N CA 0.114 53.269 53.050 0.174 0.000 0.845 207 N CB 0.421 38.925 38.487 0.028 0.000 0.980 207 N HN 0.138 nan 8.380 nan 0.000 0.486 208 K N 0.134 120.592 120.400 0.095 0.000 2.095 208 K HA 0.267 4.587 4.320 -0.000 0.000 0.252 208 K C 0.300 176.900 176.600 -0.000 0.000 0.977 208 K CA -0.626 55.684 56.287 0.037 0.000 0.900 208 K CB 1.256 33.761 32.500 0.008 0.000 1.060 208 K HN 0.104 nan 8.250 nan 0.000 0.449 209 S N -0.191 115.491 115.700 -0.030 0.000 2.576 209 S HA -0.020 4.450 4.470 -0.000 0.000 0.272 209 S C 1.511 176.050 174.600 -0.101 0.000 1.352 209 S CA -0.728 57.436 58.200 -0.059 0.000 1.021 209 S CB 0.584 63.750 63.200 -0.058 0.000 0.887 209 S HN 0.351 nan 8.310 nan 0.000 0.542 210 V N 2.226 122.070 119.914 -0.117 0.000 2.332 210 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 210 V C 2.892 178.876 176.094 -0.182 0.000 1.055 210 V CA 2.373 64.571 62.300 -0.170 0.000 1.038 210 V CB -1.190 30.563 31.823 -0.118 0.000 0.651 210 V HN 0.954 nan 8.190 nan 0.000 0.450 211 R N 0.262 120.682 120.500 -0.134 0.000 2.080 211 R HA -0.218 4.122 4.340 -0.000 0.000 0.236 211 R C 2.449 178.665 176.300 -0.140 0.000 1.137 211 R CA 2.055 58.077 56.100 -0.130 0.000 0.943 211 R CB -0.197 30.049 30.300 -0.090 0.000 0.846 211 R HN 0.496 nan 8.270 nan 0.000 0.431 212 K N -0.263 120.058 120.400 -0.132 0.000 2.057 212 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 212 K C 2.167 178.625 176.600 -0.236 0.000 1.050 212 K CA 1.171 57.366 56.287 -0.153 0.000 0.935 212 K CB -0.182 32.244 32.500 -0.123 0.000 0.715 212 K HN 0.220 nan 8.250 nan 0.000 0.439 213 A N 1.851 124.531 122.820 -0.234 0.000 1.892 213 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 213 A C 2.180 179.609 177.584 -0.259 0.000 1.188 213 A CA 1.528 53.402 52.037 -0.271 0.000 0.631 213 A CB -0.839 18.056 19.000 -0.174 0.000 0.822 213 A HN 0.179 nan 8.150 nan 0.000 0.447 214 L N -0.815 120.262 121.223 -0.242 0.000 2.017 214 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 214 L C 2.557 179.356 176.870 -0.118 0.000 1.073 214 L CA 1.460 56.180 54.840 -0.201 0.000 0.745 214 L CB -0.501 41.420 42.059 -0.231 0.000 0.894 214 L HN 0.409 nan 8.230 nan 0.000 0.432 215 I N -0.210 120.284 120.570 -0.126 0.000 2.163 215 I HA -0.314 3.855 4.170 -0.000 0.000 0.243 215 I C 2.037 178.092 176.117 -0.103 0.000 1.085 215 I CA 1.309 62.557 61.300 -0.086 0.000 1.347 215 I CB -0.425 37.526 38.000 -0.083 0.000 1.044 215 I HN 0.265 nan 8.210 nan 0.000 0.408 216 D N 0.218 120.492 120.400 -0.211 0.000 2.178 216 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 216 D C 1.522 177.764 176.300 -0.097 0.000 0.974 216 D CA 1.144 54.988 54.000 -0.259 0.000 0.841 216 D CB -0.008 40.390 40.800 -0.670 0.000 0.953 216 D HN 0.141 nan 8.370 nan 0.000 0.478 217 S N -0.581 115.086 115.700 -0.055 0.000 2.624 217 S HA 0.047 4.516 4.470 -0.000 0.000 0.246 217 S C 1.570 176.182 174.600 0.021 0.000 1.072 217 S CA -0.142 58.088 58.200 0.051 0.000 1.045 217 S CB 0.486 63.759 63.200 0.122 0.000 0.851 217 S HN 0.216 nan 8.310 nan 0.000 0.480 218 S N 2.725 118.442 115.700 0.029 0.000 2.400 218 S HA -0.250 4.220 4.470 -0.000 0.000 0.232 218 S C 1.802 176.474 174.600 0.120 0.000 1.025 218 S CA 1.308 59.565 58.200 0.095 0.000 0.993 218 S CB -0.536 62.733 63.200 0.115 0.000 0.808 218 S HN 0.749 nan 8.310 nan 0.000 0.478 219 K N 1.090 121.532 120.400 0.069 0.000 2.283 219 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 219 K C 1.586 178.199 176.600 0.021 0.000 1.048 219 K CA 1.247 57.560 56.287 0.043 0.000 0.948 219 K CB -0.190 32.325 32.500 0.026 0.000 0.742 219 K HN 0.221 nan 8.250 nan 0.000 0.458 220 E N 1.034 121.245 120.200 0.017 0.000 2.268 220 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 220 E C 1.445 178.041 176.600 -0.006 0.000 0.995 220 E CA 0.844 57.238 56.400 -0.010 0.000 0.836 220 E CB 0.056 29.735 29.700 -0.035 0.000 0.763 220 E HN 0.456 nan 8.360 nan 0.000 0.491 221 L N 0.743 121.994 121.223 0.047 0.000 2.818 221 L HA 0.163 4.503 4.340 -0.000 0.000 0.243 221 L C -0.111 176.775 176.870 0.026 0.000 1.185 221 L CA -0.193 54.708 54.840 0.102 0.000 0.988 221 L CB -0.024 42.186 42.059 0.252 0.000 1.292 221 L HN -0.065 nan 8.230 nan 0.000 0.519 222 N N -0.792 117.877 118.700 -0.050 0.000 2.776 222 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 222 N C -0.913 174.374 175.510 -0.371 0.000 1.112 222 N CA 1.044 53.980 53.050 -0.189 0.000 0.733 222 N CB -1.458 36.898 38.487 -0.218 0.000 1.097 222 N HN 0.315 nan 8.380 nan 0.000 0.558 223 Y N 0.472 120.803 120.300 0.052 0.000 2.509 223 Y HA 0.413 4.963 4.550 -0.000 0.000 0.341 223 Y C 1.072 176.996 175.900 0.039 0.000 1.038 223 Y CA -1.142 56.989 58.100 0.053 0.000 1.089 223 Y CB 0.998 39.506 38.460 0.080 0.000 1.241 223 Y HN 0.087 nan 8.280 nan 0.000 0.468 224 N N 0.138 118.959 118.700 0.201 0.000 2.379 224 N HA 0.203 4.943 4.740 -0.000 0.000 0.260 224 N C 0.313 175.891 175.510 0.113 0.000 1.254 224 N CA -0.546 52.576 53.050 0.120 0.000 0.958 224 N CB 0.816 39.350 38.487 0.080 0.000 1.208 224 N HN 0.552 nan 8.380 nan 0.000 0.532 225 K N -0.967 119.472 120.400 0.066 0.000 2.057 225 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 225 K C 0.907 177.531 176.600 0.039 0.000 1.049 225 K CA 1.778 58.089 56.287 0.041 0.000 0.931 225 K CB -0.238 32.272 32.500 0.016 0.000 0.714 225 K HN 0.667 nan 8.250 nan 0.000 0.440 226 D N 0.777 121.203 120.400 0.043 0.000 2.117 226 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 226 D C 1.586 177.916 176.300 0.050 0.000 0.982 226 D CA 1.241 55.265 54.000 0.039 0.000 0.828 226 D CB 0.229 41.051 40.800 0.037 0.000 0.967 226 D HN 0.170 nan 8.370 nan 0.000 0.464 227 E N -0.697 119.549 120.200 0.076 0.000 2.038 227 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 227 E C 1.932 178.547 176.600 0.025 0.000 1.000 227 E CA 1.153 57.604 56.400 0.086 0.000 0.803 227 E CB -0.168 29.649 29.700 0.195 0.000 0.750 227 E HN 0.260 nan 8.360 nan 0.000 0.448 228 M N 1.360 120.981 119.600 0.034 0.000 2.108 228 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 228 M C 2.284 178.593 176.300 0.014 0.000 1.066 228 M CA 2.550 57.851 55.300 0.002 0.000 1.107 228 M CB -0.453 32.174 32.600 0.045 0.000 1.356 228 M HN 0.003 nan 8.290 nan 0.000 0.406 229 K N 0.146 120.556 120.400 0.017 0.000 2.044 229 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 229 K C 2.105 178.721 176.600 0.027 0.000 1.049 229 K CA 2.397 58.692 56.287 0.013 0.000 0.927 229 K CB -1.193 31.313 32.500 0.011 0.000 0.713 229 K HN 0.659 nan 8.250 nan 0.000 0.443 230 K N -0.537 119.887 120.400 0.039 0.000 2.116 230 K HA 0.202 4.522 4.320 -0.000 0.000 0.203 230 K C 2.242 178.899 176.600 0.094 0.000 1.052 230 K CA 1.035 57.356 56.287 0.058 0.000 0.952 230 K CB -0.199 32.335 32.500 0.056 0.000 0.729 230 K HN 0.360 nan 8.250 nan 0.000 0.446 231 I N 1.195 121.819 120.570 0.090 0.000 2.151 231 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 231 I C 2.053 178.258 176.117 0.147 0.000 1.080 231 I CA 1.441 62.841 61.300 0.166 0.000 1.339 231 I CB -0.200 37.837 38.000 0.062 0.000 1.039 231 I HN 0.140 nan 8.210 nan 0.000 0.409 232 L N -0.151 121.124 121.223 0.087 0.000 2.141 232 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 232 L C 2.606 179.509 176.870 0.055 0.000 1.094 232 L CA 0.904 55.782 54.840 0.063 0.000 0.763 232 L CB -0.571 41.487 42.059 -0.001 0.000 0.908 232 L HN 0.251 nan 8.230 nan 0.000 0.437 233 E N 0.351 120.582 120.200 0.051 0.000 2.051 233 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 233 E C 1.752 178.387 176.600 0.059 0.000 0.991 233 E CA 1.378 57.802 56.400 0.039 0.000 0.799 233 E CB -0.177 29.547 29.700 0.040 0.000 0.748 233 E HN 0.465 nan 8.360 nan 0.000 0.449 234 D N 0.228 120.701 120.400 0.123 0.000 2.117 234 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 234 D C 1.689 178.091 176.300 0.170 0.000 0.987 234 D CA 0.492 54.613 54.000 0.203 0.000 0.829 234 D CB -0.488 40.534 40.800 0.371 0.000 0.961 234 D HN 0.072 nan 8.370 nan 0.000 0.460 235 F N 1.098 120.879 119.950 -0.282 0.000 2.120 235 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 235 F C 1.968 177.620 175.800 -0.247 0.000 1.095 235 F CA 1.110 58.713 58.000 -0.661 0.000 1.249 235 F CB -0.444 38.087 39.000 -0.781 0.000 0.995 235 F HN -0.074 nan 8.300 nan 0.000 0.480 236 L N -0.207 120.885 121.223 -0.218 0.000 2.291 236 L HA -0.162 4.178 4.340 -0.000 0.000 0.214 236 L C 2.198 178.977 176.870 -0.151 0.000 1.120 236 L CA 0.576 55.267 54.840 -0.249 0.000 0.799 236 L CB -0.615 41.360 42.059 -0.140 0.000 0.925 236 L HN 0.125 nan 8.230 nan 0.000 0.446 237 N N -0.865 117.795 118.700 -0.066 0.000 2.135 237 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 237 N C 1.779 177.279 175.510 -0.017 0.000 1.027 237 N CA 1.764 54.801 53.050 -0.021 0.000 0.849 237 N CB -0.166 38.338 38.487 0.029 0.000 1.002 237 N HN 0.221 nan 8.380 nan 0.000 0.425 238 T N 1.484 116.050 114.554 0.019 0.000 2.698 238 T HA 0.030 4.380 4.350 -0.000 0.000 0.260 238 T C 0.779 175.464 174.700 -0.025 0.000 1.044 238 T CA 0.680 62.820 62.100 0.067 0.000 1.149 238 T CB -0.099 68.927 68.868 0.263 0.000 0.864 238 T HN 0.232 nan 8.240 nan 0.000 0.419 239 N N 2.259 120.851 118.700 -0.180 0.000 3.234 239 N HA 0.157 4.897 4.740 -0.000 0.000 0.272 239 N C 1.038 176.359 175.510 -0.316 0.000 1.254 239 N CA -0.087 52.801 53.050 -0.270 0.000 1.087 239 N CB 0.915 39.115 38.487 -0.477 0.000 1.356 239 N HN 0.378 nan 8.380 nan 0.000 0.511 240 S N 0.512 116.106 115.700 -0.176 0.000 2.399 240 S HA -0.136 4.333 4.470 -0.000 0.000 0.231 240 S C 1.378 175.897 174.600 -0.136 0.000 1.022 240 S CA 0.796 58.906 58.200 -0.149 0.000 0.983 240 S CB -0.035 63.112 63.200 -0.088 0.000 0.803 240 S HN 0.438 nan 8.310 nan 0.000 0.480 241 E N 1.229 121.361 120.200 -0.113 0.000 2.204 241 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 241 E C 1.656 178.204 176.600 -0.087 0.000 0.990 241 E CA 1.313 57.666 56.400 -0.079 0.000 0.821 241 E CB -0.471 29.200 29.700 -0.048 0.000 0.750 241 E HN 0.865 nan 8.360 nan 0.000 0.477 242 I N -2.250 118.235 120.570 -0.140 0.000 3.812 242 I HA 0.123 4.293 4.170 -0.000 0.000 0.320 242 I C 1.968 178.006 176.117 -0.132 0.000 1.276 242 I CA 0.364 61.592 61.300 -0.120 0.000 1.164 242 I CB -0.697 37.233 38.000 -0.118 0.000 1.009 242 I HN -0.233 nan 8.210 nan 0.000 0.431 243 K N 2.306 122.618 120.400 -0.146 0.000 2.103 243 K HA -0.225 4.094 4.320 -0.000 0.000 0.207 243 K C 1.697 178.251 176.600 -0.078 0.000 1.048 243 K CA 2.091 58.305 56.287 -0.122 0.000 0.930 243 K CB -2.029 30.404 32.500 -0.111 0.000 0.716 243 K HN 0.868 nan 8.250 nan 0.000 0.444 244 N N 0.575 119.238 118.700 -0.062 0.000 2.223 244 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 244 N C 1.810 177.296 175.510 -0.040 0.000 1.016 244 N CA 1.781 54.804 53.050 -0.046 0.000 0.863 244 N CB -0.287 38.178 38.487 -0.037 0.000 0.983 244 N HN 0.529 nan 8.380 nan 0.000 0.429 245 L N -2.321 118.883 121.223 -0.031 0.000 2.470 245 L HA 0.364 4.703 4.340 -0.000 0.000 0.219 245 L C 1.931 178.795 176.870 -0.010 0.000 1.071 245 L CA 0.353 55.184 54.840 -0.014 0.000 0.850 245 L CB -0.400 41.666 42.059 0.011 0.000 1.040 245 L HN 0.122 nan 8.230 nan 0.000 0.475 246 I N 1.204 121.766 120.570 -0.014 0.000 2.830 246 I HA -0.113 4.057 4.170 -0.000 0.000 0.263 246 I C 1.713 177.801 176.117 -0.049 0.000 1.230 246 I CA 0.626 61.914 61.300 -0.018 0.000 1.480 246 I CB 0.003 37.997 38.000 -0.008 0.000 1.095 246 I HN 0.394 nan 8.210 nan 0.000 0.455 247 N N 0.648 119.317 118.700 -0.051 0.000 2.336 247 N HA -0.020 4.720 4.740 -0.000 0.000 0.189 247 N C 0.383 175.861 175.510 -0.054 0.000 1.113 247 N CA 0.141 53.159 53.050 -0.054 0.000 0.858 247 N CB 0.266 38.723 38.487 -0.051 0.000 0.970 247 N HN 0.328 nan 8.380 nan 0.000 0.471 248 E N 1.347 121.512 120.200 -0.058 0.000 2.318 248 E HA 0.155 4.505 4.350 -0.000 0.000 0.265 248 E C -0.405 176.145 176.600 -0.084 0.000 1.069 248 E CA -0.374 55.982 56.400 -0.073 0.000 0.893 248 E CB 0.762 30.416 29.700 -0.077 0.000 1.076 248 E HN -0.118 nan 8.360 nan 0.000 0.414 249 K N 2.327 122.663 120.400 -0.107 0.000 2.401 249 K HA 0.037 4.357 4.320 -0.000 0.000 0.278 249 K C 0.983 177.510 176.600 -0.121 0.000 1.018 249 K CA -0.254 55.982 56.287 -0.084 0.000 0.981 249 K CB 0.818 33.286 32.500 -0.052 0.000 0.933 249 K HN 0.354 nan 8.250 nan 0.000 0.477 250 V N 3.538 123.418 119.914 -0.056 0.000 2.250 250 V HA -0.311 3.808 4.120 -0.000 0.000 0.250 250 V C 1.856 177.944 176.094 -0.009 0.000 1.060 250 V CA 2.196 64.407 62.300 -0.148 0.000 1.030 250 V CB -0.726 30.897 31.823 -0.334 0.000 0.643 250 V HN 0.844 nan 8.190 nan 0.000 0.445 251 F N 0.246 120.246 119.950 0.083 0.000 2.641 251 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 251 F C 1.831 177.829 175.800 0.331 0.000 1.146 251 F CA 1.013 59.240 58.000 0.379 0.000 1.464 251 F CB -0.539 38.658 39.000 0.329 0.000 1.101 251 F HN 0.012 nan 8.300 nan 0.000 0.585 252 K N 0.807 120.930 120.400 -0.461 0.000 2.361 252 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 252 K C 0.447 176.942 176.600 -0.175 0.000 1.032 252 K CA -0.084 55.926 56.287 -0.463 0.000 1.048 252 K CB 0.271 32.420 32.500 -0.585 0.000 0.842 252 K HN 0.298 nan 8.250 nan 0.000 0.526 253 L N 2.393 123.604 121.223 -0.020 0.000 2.380 253 L HA 0.068 4.408 4.340 -0.000 0.000 0.273 253 L C 0.838 177.782 176.870 0.124 0.000 1.138 253 L CA -0.416 54.455 54.840 0.051 0.000 0.832 253 L CB 1.029 43.142 42.059 0.089 0.000 1.124 253 L HN 0.123 nan 8.230 nan 0.000 0.454 254 S N 1.785 117.524 115.700 0.064 0.000 2.624 254 S HA 0.175 4.645 4.470 -0.000 0.000 0.263 254 S C 1.174 175.884 174.600 0.184 0.000 1.287 254 S CA -0.931 57.315 58.200 0.077 0.000 0.990 254 S CB 1.439 64.663 63.200 0.040 0.000 0.950 254 S HN 0.333 nan 8.310 nan 0.000 0.561 255 V N 1.803 121.832 119.914 0.190 0.000 2.287 255 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 255 V C 2.763 178.815 176.094 -0.071 0.000 1.053 255 V CA 2.339 64.706 62.300 0.111 0.000 1.027 255 V CB -1.139 30.734 31.823 0.083 0.000 0.646 255 V HN 1.030 nan 8.190 nan 0.000 0.447 256 K N 0.060 120.462 120.400 0.004 0.000 2.020 256 K HA -0.296 4.024 4.320 -0.000 0.000 0.212 256 K C 1.887 178.528 176.600 0.068 0.000 1.050 256 K CA 2.393 58.731 56.287 0.086 0.000 0.929 256 K CB -0.383 32.261 32.500 0.240 0.000 0.714 256 K HN 0.443 nan 8.250 nan 0.000 0.443 257 D N 0.610 121.062 120.400 0.087 0.000 2.117 257 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 257 D C 1.998 178.364 176.300 0.110 0.000 0.987 257 D CA 1.152 55.206 54.000 0.089 0.000 0.829 257 D CB -0.148 40.697 40.800 0.075 0.000 0.961 257 D HN 0.337 nan 8.370 nan 0.000 0.460 258 I N 0.268 120.924 120.570 0.144 0.000 2.252 258 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 258 I C 2.379 178.606 176.117 0.184 0.000 1.102 258 I CA 0.495 61.923 61.300 0.215 0.000 1.385 258 I CB -0.076 38.099 38.000 0.292 0.000 1.064 258 I HN -0.113 nan 8.210 nan 0.000 0.414 259 V N 0.898 120.885 119.914 0.122 0.000 2.261 259 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 259 V C 2.310 178.432 176.094 0.047 0.000 1.047 259 V CA 1.990 64.313 62.300 0.038 0.000 1.015 259 V CB -0.881 30.805 31.823 -0.229 0.000 0.642 259 V HN 0.487 nan 8.190 nan 0.000 0.446 260 N N 0.057 118.798 118.700 0.069 0.000 2.021 260 N HA -0.211 4.529 4.740 -0.000 0.000 0.198 260 N C 1.849 177.420 175.510 0.101 0.000 1.041 260 N CA 2.067 55.175 53.050 0.097 0.000 0.862 260 N CB -0.353 38.193 38.487 0.098 0.000 1.048 260 N HN 0.346 nan 8.380 nan 0.000 0.427 261 L N 1.496 122.771 121.223 0.088 0.000 2.012 261 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 261 L C 2.586 179.450 176.870 -0.011 0.000 1.073 261 L CA 2.147 57.048 54.840 0.101 0.000 0.748 261 L CB -1.246 40.893 42.059 0.133 0.000 0.891 261 L HN 0.299 nan 8.230 nan 0.000 0.431 262 S N -1.059 114.469 115.700 -0.286 0.000 2.382 262 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 262 S C 1.875 176.518 174.600 0.071 0.000 1.027 262 S CA 1.086 59.019 58.200 -0.445 0.000 0.991 262 S CB -0.833 62.014 63.200 -0.588 0.000 0.823 262 S HN 0.516 nan 8.310 nan 0.000 0.469 263 N N 1.952 120.701 118.700 0.082 0.000 2.058 263 N HA -0.068 4.672 4.740 -0.000 0.000 0.191 263 N C 1.822 177.440 175.510 0.179 0.000 1.037 263 N CA 1.627 54.751 53.050 0.124 0.000 0.848 263 N CB -0.504 38.063 38.487 0.133 0.000 1.021 263 N HN 0.500 nan 8.380 nan 0.000 0.422 264 E N 0.134 120.465 120.200 0.217 0.000 2.085 264 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 264 E C 1.811 178.623 176.600 0.353 0.000 0.994 264 E CA 0.559 57.145 56.400 0.310 0.000 0.801 264 E CB -0.454 29.473 29.700 0.377 0.000 0.743 264 E HN 0.312 nan 8.360 nan 0.000 0.453 265 F N 0.735 120.696 119.950 0.019 0.000 2.186 265 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 265 F C 2.255 177.952 175.800 -0.172 0.000 1.090 265 F CA 0.862 58.651 58.000 -0.353 0.000 1.307 265 F CB -0.560 38.276 39.000 -0.274 0.000 1.019 265 F HN 0.000 nan 8.300 nan 0.000 0.489 266 Y N 0.647 120.712 120.300 -0.393 0.000 2.163 266 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 266 Y C 2.803 178.473 175.900 -0.383 0.000 1.136 266 Y CA 2.055 59.676 58.100 -0.798 0.000 1.147 266 Y CB -0.603 37.349 38.460 -0.847 0.000 0.987 266 Y HN -0.070 nan 8.280 nan 0.000 0.509 267 R N -0.739 119.708 120.500 -0.089 0.000 2.083 267 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 267 R C 2.299 178.538 176.300 -0.101 0.000 1.137 267 R CA 1.976 58.037 56.100 -0.065 0.000 0.951 267 R CB -0.783 29.575 30.300 0.097 0.000 0.851 267 R HN 0.491 nan 8.270 nan 0.000 0.434 268 F N 1.009 120.877 119.950 -0.138 0.000 2.069 268 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 268 F C 1.802 177.450 175.800 -0.253 0.000 1.113 268 F CA 1.584 59.524 58.000 -0.100 0.000 1.214 268 F CB -0.314 38.710 39.000 0.041 0.000 0.978 268 F HN -0.034 nan 8.300 nan 0.000 0.474 269 L N 0.117 121.163 121.223 -0.294 0.000 2.187 269 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 269 L C 2.466 179.057 176.870 -0.465 0.000 1.100 269 L CA 0.801 55.383 54.840 -0.431 0.000 0.765 269 L CB -0.639 41.113 42.059 -0.512 0.000 0.904 269 L HN 0.275 nan 8.230 nan 0.000 0.437 270 Q N -0.534 118.940 119.800 -0.544 0.000 2.172 270 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 270 Q C 1.654 177.465 176.000 -0.314 0.000 0.964 270 Q CA 0.970 56.501 55.803 -0.453 0.000 0.855 270 Q CB -0.306 28.128 28.738 -0.506 0.000 0.918 270 Q HN 0.512 nan 8.270 nan 0.000 0.444 271 N N 1.017 119.515 118.700 -0.336 0.000 2.461 271 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 271 N C 0.568 175.892 175.510 -0.311 0.000 1.134 271 N CA 0.150 53.033 53.050 -0.279 0.000 0.878 271 N CB 0.613 38.955 38.487 -0.242 0.000 0.972 271 N HN 0.318 nan 8.380 nan 0.000 0.456 272 R N 0.000 120.274 120.500 -0.376 0.000 2.786 272 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 272 R CA 0.000 55.921 56.100 -0.298 0.000 0.921 272 R CB 0.000 30.052 30.300 -0.414 0.000 0.687 272 R HN 0.000 nan 8.270 nan 0.000 0.535