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 1vz5_1_C DATA FIRST_RESID 13 DATA SEQUENCE LELDVHPVAG RIGAEIRGVK LSPDLDAATV EAIQAALVRH KVIFFRGQTH DATA SEQUENCE LDDQSQEGFA KLLGEPVXXX XXXXXXXXRY LLQLXXXXXX RANSWHTDVT DATA SEQUENCE FVEAYPKASI LRSVVAPASG GDTVWANTAA AYQELPEPLR ELADKLWAVH DATA SEQUENCE SNEXXXXXXX XXXXXXXXXX XXXXXXXXXY ETEHPVVRVH PISGERALQL DATA SEQUENCE GHFVKRIKGY SLADSQHLFA VLQGHVTRLE NTVRWRWEAG DVAIWDNRAT DATA SEQUENCE QHYAVDDYGT QPRIVRRVTL AGEVPVGVDG QLSRTTR 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.881 176.870 0.019 0.000 1.165 13 L CA 0.000 54.850 54.840 0.017 0.000 0.813 13 L CB 0.000 42.073 42.059 0.023 0.000 0.961 14 E N 5.472 125.682 120.200 0.018 0.000 2.092 14 E HA 0.657 5.007 4.350 -0.000 0.000 0.271 14 E C -0.697 175.917 176.600 0.024 0.000 0.919 14 E CA -0.445 55.965 56.400 0.016 0.000 0.760 14 E CB 1.242 30.946 29.700 0.007 0.000 1.106 14 E HN 0.737 nan 8.360 nan 0.000 0.408 15 L N 1.167 122.409 121.223 0.031 0.000 2.472 15 L HA 0.245 4.585 4.340 -0.000 0.000 0.260 15 L C 0.565 177.452 176.870 0.029 0.000 1.209 15 L CA -0.728 54.137 54.840 0.042 0.000 0.817 15 L CB 0.999 43.092 42.059 0.057 0.000 1.106 15 L HN 0.612 nan 8.230 nan 0.000 0.479 16 D N 1.463 121.893 120.400 0.050 0.000 2.455 16 D HA 0.202 4.842 4.640 -0.000 0.000 0.234 16 D C -0.822 175.527 176.300 0.082 0.000 1.224 16 D CA -0.052 53.991 54.000 0.072 0.000 0.999 16 D CB 0.219 41.094 40.800 0.126 0.000 1.072 16 D HN 0.032 nan 8.370 nan 0.000 0.514 17 V N 5.091 124.976 119.914 -0.048 0.000 2.394 17 V HA 0.255 4.375 4.120 -0.000 0.000 0.282 17 V C 0.112 176.038 176.094 -0.280 0.000 1.031 17 V CA -0.707 61.533 62.300 -0.100 0.000 0.881 17 V CB 1.587 33.343 31.823 -0.111 0.000 0.982 17 V HN 0.462 nan 8.190 nan 0.000 0.451 18 H N 4.590 123.584 119.070 -0.128 0.000 2.786 18 H HA 0.305 4.861 4.556 -0.000 0.000 0.284 18 H C -2.572 172.680 175.328 -0.126 0.000 1.104 18 H CA -1.849 54.143 56.048 -0.094 0.000 1.339 18 H CB 1.819 31.551 29.762 -0.049 0.000 1.427 18 H HN 0.447 nan 8.280 nan 0.000 0.497 19 P HA -0.108 nan 4.420 nan 0.000 0.265 19 P C 0.918 178.219 177.300 0.002 0.000 1.187 19 P CA 0.175 63.202 63.100 -0.122 0.000 0.766 19 P CB 1.468 33.120 31.700 -0.079 0.000 0.820 20 V N 2.358 122.295 119.914 0.038 0.000 2.423 20 V HA 0.151 4.271 4.120 -0.000 0.000 0.233 20 V C 1.089 177.223 176.094 0.066 0.000 1.067 20 V CA 1.641 63.990 62.300 0.080 0.000 1.073 20 V CB -0.997 30.915 31.823 0.148 0.000 0.715 20 V HN 0.601 nan 8.190 nan 0.000 0.485 21 A N -0.096 122.776 122.820 0.087 0.000 2.248 21 A HA 0.624 4.944 4.320 -0.000 0.000 0.316 21 A C 1.483 179.106 177.584 0.065 0.000 1.101 21 A CA 0.266 52.347 52.037 0.074 0.000 0.875 21 A CB 0.456 19.514 19.000 0.097 0.000 1.207 21 A HN 0.431 nan 8.150 nan 0.000 0.504 22 G N -0.952 107.880 108.800 0.053 0.000 2.422 22 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 22 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 22 G C 1.146 176.081 174.900 0.059 0.000 1.140 22 G CA 0.838 45.967 45.100 0.047 0.000 0.775 22 G HN 0.681 nan 8.290 nan 0.000 0.545 23 R N -1.257 119.283 120.500 0.068 0.000 2.549 23 R HA 0.550 4.890 4.340 -0.000 0.000 0.344 23 R C -0.360 175.992 176.300 0.087 0.000 0.979 23 R CA -0.130 56.010 56.100 0.067 0.000 1.140 23 R CB 0.895 31.225 30.300 0.050 0.000 1.377 23 R HN 0.363 nan 8.270 nan 0.000 0.541 24 I N -1.150 119.488 120.570 0.112 0.000 2.842 24 I HA 0.470 4.640 4.170 -0.000 0.000 0.296 24 I C -1.749 174.450 176.117 0.136 0.000 1.538 24 I CA -0.216 61.161 61.300 0.128 0.000 0.994 24 I CB 2.201 40.282 38.000 0.136 0.000 1.372 24 I HN 0.214 nan 8.210 nan 0.000 0.478 25 G N 4.461 113.323 108.800 0.104 0.000 3.039 25 G HA2 0.513 4.473 3.960 -0.000 0.000 0.686 25 G HA3 0.513 4.473 3.960 -0.000 0.000 0.686 25 G C -1.117 173.783 174.900 0.001 0.000 1.066 25 G CA -0.222 44.939 45.100 0.101 0.000 0.774 25 G HN 1.649 nan 8.290 nan 0.000 0.591 26 A N 1.928 124.675 122.820 -0.121 0.000 2.459 26 A HA 0.819 5.139 4.320 -0.000 0.000 0.296 26 A C -0.215 177.287 177.584 -0.137 0.000 1.039 26 A CA 0.020 51.916 52.037 -0.234 0.000 0.698 26 A CB 1.739 20.302 19.000 -0.728 0.000 1.261 26 A HN 1.134 nan 8.150 nan 0.000 0.405 27 E N 2.185 122.369 120.200 -0.027 0.000 2.283 27 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 27 E C -1.114 175.393 176.600 -0.155 0.000 1.027 27 E CA -0.326 56.034 56.400 -0.065 0.000 0.843 27 E CB 0.675 30.420 29.700 0.074 0.000 1.062 27 E HN 0.560 nan 8.360 nan 0.000 0.401 28 I N 4.977 125.331 120.570 -0.361 0.000 2.362 28 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 28 I C 0.347 176.394 176.117 -0.116 0.000 0.994 28 I CA -0.635 60.491 61.300 -0.289 0.000 1.158 28 I CB 1.348 39.020 38.000 -0.548 0.000 1.315 28 I HN 0.365 nan 8.210 nan 0.000 0.451 29 R N 3.518 124.032 120.500 0.024 0.000 2.643 29 R HA 0.554 4.894 4.340 -0.000 0.000 0.272 29 R C 0.763 177.117 176.300 0.090 0.000 0.995 29 R CA -0.332 55.802 56.100 0.056 0.000 1.032 29 R CB 1.300 31.615 30.300 0.026 0.000 1.126 29 R HN 0.912 nan 8.270 nan 0.000 0.505 30 G N 0.097 108.949 108.800 0.086 0.000 2.143 30 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 30 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 30 G C -0.326 174.624 174.900 0.084 0.000 0.991 30 G CA 0.082 45.225 45.100 0.072 0.000 0.689 30 G HN 0.347 nan 8.290 nan 0.000 0.522 31 V N -0.090 119.904 119.914 0.133 0.000 2.444 31 V HA 0.801 4.921 4.120 -0.000 0.000 0.294 31 V C 0.421 176.549 176.094 0.056 0.000 1.022 31 V CA -0.292 62.078 62.300 0.117 0.000 0.850 31 V CB 1.496 33.459 31.823 0.233 0.000 0.992 31 V HN 0.762 nan 8.190 nan 0.000 0.426 32 K N 5.566 125.941 120.400 -0.042 0.000 2.267 32 K HA 0.676 4.996 4.320 -0.000 0.000 0.282 32 K C -0.414 176.096 176.600 -0.150 0.000 1.078 32 K CA -0.372 55.836 56.287 -0.132 0.000 0.903 32 K CB 0.370 32.673 32.500 -0.327 0.000 1.111 32 K HN 0.724 nan 8.250 nan 0.000 0.475 33 L N 2.628 123.737 121.223 -0.190 0.000 2.490 33 L HA 0.330 4.670 4.340 -0.000 0.000 0.274 33 L C 0.893 177.688 176.870 -0.124 0.000 1.201 33 L CA 0.312 54.876 54.840 -0.460 0.000 0.869 33 L CB 0.759 42.239 42.059 -0.965 0.000 1.123 33 L HN 1.031 nan 8.230 nan 0.000 0.484 34 S N 1.806 117.483 115.700 -0.038 0.000 2.615 34 S HA 0.400 4.870 4.470 -0.000 0.000 0.268 34 S C -2.607 172.105 174.600 0.186 0.000 1.146 34 S CA -1.031 57.223 58.200 0.089 0.000 0.818 34 S CB 1.756 64.985 63.200 0.047 0.000 1.111 34 S HN 0.283 nan 8.310 nan 0.000 0.465 35 P HA 0.135 nan 4.420 nan 0.000 0.234 35 P C -0.065 177.271 177.300 0.059 0.000 1.167 35 P CA 0.837 63.993 63.100 0.094 0.000 0.763 35 P CB -0.122 31.612 31.700 0.057 0.000 0.835 36 D N -1.272 119.162 120.400 0.056 0.000 2.363 36 D HA 0.098 4.738 4.640 -0.000 0.000 0.214 36 D C 0.683 177.003 176.300 0.033 0.000 1.093 36 D CA 0.035 54.054 54.000 0.032 0.000 0.837 36 D CB 0.102 40.913 40.800 0.018 0.000 0.948 36 D HN 0.215 nan 8.370 nan 0.000 0.507 37 L N 2.064 123.322 121.223 0.058 0.000 2.483 37 L HA 0.022 4.362 4.340 -0.000 0.000 0.276 37 L C 0.939 177.831 176.870 0.037 0.000 1.213 37 L CA -0.218 54.655 54.840 0.056 0.000 0.843 37 L CB 0.406 42.527 42.059 0.104 0.000 1.107 37 L HN 0.013 nan 8.230 nan 0.000 0.487 38 D N 1.658 122.076 120.400 0.029 0.000 2.411 38 D HA 0.202 4.842 4.640 -0.000 0.000 0.251 38 D C 0.762 177.073 176.300 0.018 0.000 1.201 38 D CA -0.155 53.856 54.000 0.018 0.000 0.996 38 D CB 1.064 41.872 40.800 0.015 0.000 1.101 38 D HN 0.495 nan 8.370 nan 0.000 0.504 39 A N 0.356 123.181 122.820 0.008 0.000 1.933 39 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 39 A C 2.145 179.735 177.584 0.011 0.000 1.175 39 A CA 2.294 54.334 52.037 0.004 0.000 0.628 39 A CB -1.207 17.791 19.000 -0.003 0.000 0.814 39 A HN 0.705 nan 8.150 nan 0.000 0.444 40 A N -1.207 121.622 122.820 0.015 0.000 1.929 40 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 40 A C 2.279 179.882 177.584 0.032 0.000 1.176 40 A CA 2.103 54.151 52.037 0.019 0.000 0.628 40 A CB -1.018 17.992 19.000 0.018 0.000 0.816 40 A HN 0.412 nan 8.150 nan 0.000 0.444 41 T N -0.361 114.218 114.554 0.041 0.000 2.812 41 T HA -0.084 4.266 4.350 -0.000 0.000 0.264 41 T C 1.903 176.651 174.700 0.080 0.000 1.042 41 T CA 1.465 63.604 62.100 0.065 0.000 1.140 41 T CB -0.365 68.544 68.868 0.068 0.000 0.870 41 T HN 0.142 nan 8.240 nan 0.000 0.445 42 V N 1.897 121.848 119.914 0.061 0.000 2.287 42 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 42 V C 2.637 178.753 176.094 0.036 0.000 1.053 42 V CA 2.193 64.522 62.300 0.048 0.000 1.027 42 V CB -0.643 31.179 31.823 -0.001 0.000 0.646 42 V HN 0.499 nan 8.190 nan 0.000 0.447 43 E N 1.229 121.443 120.200 0.023 0.000 2.106 43 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 43 E C 1.992 178.609 176.600 0.029 0.000 0.984 43 E CA 1.767 58.176 56.400 0.015 0.000 0.806 43 E CB -0.499 29.206 29.700 0.007 0.000 0.750 43 E HN 0.488 nan 8.360 nan 0.000 0.458 44 A N 0.467 123.313 122.820 0.043 0.000 1.969 44 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 44 A C 2.331 179.959 177.584 0.075 0.000 1.169 44 A CA 1.199 53.266 52.037 0.050 0.000 0.635 44 A CB -0.561 18.472 19.000 0.054 0.000 0.810 44 A HN 0.372 nan 8.150 nan 0.000 0.445 45 I N -0.678 119.958 120.570 0.110 0.000 2.202 45 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 45 I C 2.683 178.862 176.117 0.103 0.000 1.091 45 I CA 1.019 62.419 61.300 0.166 0.000 1.368 45 I CB -0.280 37.874 38.000 0.256 0.000 1.058 45 I HN 0.331 nan 8.210 nan 0.000 0.410 46 Q N 0.559 120.395 119.800 0.059 0.000 2.096 46 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 46 Q C 2.413 178.420 176.000 0.011 0.000 0.982 46 Q CA 1.986 57.803 55.803 0.023 0.000 0.850 46 Q CB -0.427 28.312 28.738 0.002 0.000 0.901 46 Q HN 0.578 nan 8.270 nan 0.000 0.422 47 A N 0.770 123.595 122.820 0.009 0.000 1.930 47 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 47 A C 2.301 179.870 177.584 -0.024 0.000 1.175 47 A CA 1.588 53.615 52.037 -0.017 0.000 0.627 47 A CB -0.503 18.489 19.000 -0.014 0.000 0.815 47 A HN 0.357 nan 8.150 nan 0.000 0.443 48 A N -0.551 122.282 122.820 0.023 0.000 1.969 48 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 48 A C 2.080 179.689 177.584 0.042 0.000 1.169 48 A CA 1.605 53.685 52.037 0.072 0.000 0.635 48 A CB -0.508 18.550 19.000 0.096 0.000 0.810 48 A HN 0.595 nan 8.150 nan 0.000 0.445 49 L N -0.086 121.145 121.223 0.013 0.000 2.027 49 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 49 L C 2.396 179.246 176.870 -0.034 0.000 1.074 49 L CA 1.890 56.724 54.840 -0.009 0.000 0.745 49 L CB -0.694 41.370 42.059 0.009 0.000 0.898 49 L HN 0.143 nan 8.230 nan 0.000 0.433 50 V N 0.206 120.085 119.914 -0.058 0.000 2.287 50 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 50 V C 2.827 178.811 176.094 -0.182 0.000 1.053 50 V CA 2.260 64.481 62.300 -0.131 0.000 1.027 50 V CB -0.740 30.990 31.823 -0.155 0.000 0.646 50 V HN 0.539 nan 8.190 nan 0.000 0.447 51 R N -1.030 119.342 120.500 -0.214 0.000 2.066 51 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 51 R C 2.153 178.222 176.300 -0.384 0.000 1.131 51 R CA 1.639 57.525 56.100 -0.357 0.000 0.955 51 R CB -0.123 29.864 30.300 -0.522 0.000 0.851 51 R HN 0.612 nan 8.270 nan 0.000 0.432 52 H N -0.866 118.158 119.070 -0.076 0.000 2.705 52 H HA 0.209 4.765 4.556 -0.000 0.000 0.269 52 H C 0.586 175.863 175.328 -0.086 0.000 0.998 52 H CA 0.366 56.369 56.048 -0.076 0.000 1.193 52 H CB 1.044 30.747 29.762 -0.098 0.000 1.485 52 H HN 0.070 nan 8.280 nan 0.000 0.521 53 K N -0.435 119.966 120.400 0.002 0.000 3.467 53 K HA -0.166 4.154 4.320 -0.000 0.000 0.375 53 K C 0.071 176.633 176.600 -0.063 0.000 0.589 53 K CA 1.275 57.565 56.287 0.006 0.000 1.651 53 K CB -0.995 31.538 32.500 0.055 0.000 1.135 53 K HN 0.208 nan 8.250 nan 0.000 0.459 54 V N 1.201 120.977 119.914 -0.230 0.000 2.760 54 V HA 0.733 4.853 4.120 -0.000 0.000 0.309 54 V C -1.337 174.260 176.094 -0.827 0.000 1.077 54 V CA -0.540 61.395 62.300 -0.608 0.000 0.910 54 V CB 1.619 32.774 31.823 -1.113 0.000 1.008 54 V HN 0.299 nan 8.190 nan 0.000 0.424 55 I N 2.765 122.768 120.570 -0.946 0.000 2.689 55 I HA 0.739 4.909 4.170 -0.000 0.000 0.299 55 I C -1.652 173.729 176.117 -1.227 0.000 1.059 55 I CA -0.695 60.043 61.300 -0.936 0.000 1.055 55 I CB 2.336 40.047 38.000 -0.482 0.000 1.243 55 I HN 0.485 nan 8.210 nan 0.000 0.425 56 F N 3.916 123.428 119.950 -0.729 0.000 2.520 56 F HA 0.647 5.174 4.527 -0.000 0.000 0.322 56 F C -0.892 174.498 175.800 -0.684 0.000 1.103 56 F CA -0.612 56.924 58.000 -0.774 0.000 0.926 56 F CB 1.903 40.093 39.000 -1.350 0.000 1.154 56 F HN 0.244 nan 8.300 nan 0.000 0.453 57 F N 2.434 122.356 119.950 -0.047 0.000 2.460 57 F HA 0.585 5.112 4.527 -0.000 0.000 0.341 57 F C 0.141 175.993 175.800 0.086 0.000 1.130 57 F CA -0.926 57.078 58.000 0.007 0.000 0.962 57 F CB 1.441 40.413 39.000 -0.047 0.000 1.171 57 F HN 0.284 nan 8.300 nan 0.000 0.436 58 R N 0.798 121.456 120.500 0.265 0.000 2.573 58 R HA 0.633 4.973 4.340 -0.000 0.000 0.272 58 R C 0.684 177.107 176.300 0.205 0.000 1.009 58 R CA -0.467 55.789 56.100 0.260 0.000 1.059 58 R CB 1.302 31.746 30.300 0.240 0.000 1.112 58 R HN 0.896 nan 8.270 nan 0.000 0.517 59 G N 1.252 110.158 108.800 0.178 0.000 2.176 59 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.252 59 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.252 59 G C 0.101 175.097 174.900 0.159 0.000 1.024 59 G CA -0.147 45.039 45.100 0.143 0.000 0.755 59 G HN 0.451 nan 8.290 nan 0.000 0.507 60 Q N 0.647 120.517 119.800 0.116 0.000 2.894 60 Q HA 0.189 4.529 4.340 -0.000 0.000 0.358 60 Q C 1.848 177.711 176.000 -0.228 0.000 1.155 60 Q CA 0.779 56.575 55.803 -0.011 0.000 0.960 60 Q CB -0.203 28.479 28.738 -0.095 0.000 1.428 60 Q HN 0.706 nan 8.270 nan 0.000 0.437 61 T N -2.909 111.638 114.554 -0.012 0.000 3.055 61 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 61 T C 1.453 176.112 174.700 -0.068 0.000 1.111 61 T CA 0.865 62.944 62.100 -0.035 0.000 1.118 61 T CB -0.238 68.654 68.868 0.039 0.000 0.909 61 T HN 0.514 nan 8.240 nan 0.000 0.501 62 H N 0.476 119.547 119.070 0.002 0.000 2.491 62 H HA 0.145 4.701 4.556 -0.000 0.000 0.290 62 H C 0.844 176.165 175.328 -0.011 0.000 1.050 62 H CA 0.003 56.048 56.048 -0.005 0.000 1.309 62 H CB -0.489 29.266 29.762 -0.013 0.000 1.392 62 H HN 0.306 nan 8.280 nan 0.000 0.554 63 L N 4.494 125.281 121.223 -0.727 0.000 2.401 63 L HA 0.135 4.475 4.340 -0.000 0.000 0.283 63 L C -0.305 176.454 176.870 -0.185 0.000 1.151 63 L CA -0.409 54.156 54.840 -0.458 0.000 0.942 63 L CB -0.006 41.719 42.059 -0.556 0.000 1.283 63 L HN 0.343 nan 8.230 nan 0.000 0.442 64 D N 0.446 120.798 120.400 -0.081 0.000 2.478 64 D HA 0.117 4.757 4.640 -0.000 0.000 0.274 64 D C 0.590 176.874 176.300 -0.026 0.000 1.234 64 D CA -0.421 53.554 54.000 -0.042 0.000 1.069 64 D CB 0.615 41.407 40.800 -0.014 0.000 1.113 64 D HN 0.343 nan 8.370 nan 0.000 0.571 65 D N -1.307 119.085 120.400 -0.013 0.000 2.104 65 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 65 D C 2.362 178.665 176.300 0.006 0.000 0.994 65 D CA 2.735 56.733 54.000 -0.003 0.000 0.830 65 D CB -0.708 40.092 40.800 -0.001 0.000 0.959 65 D HN 0.575 nan 8.370 nan 0.000 0.452 66 Q N 0.133 119.938 119.800 0.008 0.000 2.123 66 Q HA -0.042 4.298 4.340 -0.000 0.000 0.199 66 Q C 2.276 178.291 176.000 0.024 0.000 0.966 66 Q CA 1.714 57.525 55.803 0.014 0.000 0.845 66 Q CB -0.992 27.753 28.738 0.012 0.000 0.907 66 Q HN 0.240 nan 8.270 nan 0.000 0.439 67 S N -0.503 115.213 115.700 0.027 0.000 2.383 67 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 67 S C 2.193 176.835 174.600 0.069 0.000 1.026 67 S CA 1.463 59.690 58.200 0.045 0.000 0.981 67 S CB -0.166 63.055 63.200 0.035 0.000 0.818 67 S HN 0.764 nan 8.310 nan 0.000 0.472 68 Q N 0.390 120.216 119.800 0.044 0.000 2.050 68 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 68 Q C 2.088 178.152 176.000 0.106 0.000 0.980 68 Q CA 1.748 57.597 55.803 0.076 0.000 0.840 68 Q CB -0.184 28.574 28.738 0.033 0.000 0.898 68 Q HN 0.621 nan 8.270 nan 0.000 0.424 69 E N -1.101 119.129 120.200 0.050 0.000 2.077 69 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 69 E C 1.813 178.421 176.600 0.012 0.000 0.989 69 E CA 1.025 57.438 56.400 0.021 0.000 0.800 69 E CB -0.226 29.479 29.700 0.008 0.000 0.746 69 E HN 0.550 nan 8.360 nan 0.000 0.452 70 G N 0.389 109.209 108.800 0.033 0.000 2.408 70 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 70 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 70 G C 1.338 176.253 174.900 0.024 0.000 1.150 70 G CA 0.592 45.704 45.100 0.020 0.000 0.776 70 G HN 0.344 nan 8.290 nan 0.000 0.542 71 F N 2.580 122.502 119.950 -0.047 0.000 2.134 71 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 71 F C 2.658 178.415 175.800 -0.073 0.000 1.097 71 F CA 1.327 59.288 58.000 -0.065 0.000 1.264 71 F CB -0.352 38.596 39.000 -0.088 0.000 1.001 71 F HN 0.214 nan 8.300 nan 0.000 0.479 72 A N 0.320 122.979 122.820 -0.269 0.000 1.933 72 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 72 A C 2.210 179.593 177.584 -0.334 0.000 1.175 72 A CA 1.800 53.610 52.037 -0.378 0.000 0.628 72 A CB -0.944 17.975 19.000 -0.136 0.000 0.814 72 A HN 0.307 nan 8.150 nan 0.000 0.444 73 K N -0.267 120.006 120.400 -0.211 0.000 2.280 73 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 73 K C 1.730 178.213 176.600 -0.193 0.000 1.047 73 K CA 1.172 57.362 56.287 -0.160 0.000 0.942 73 K CB -0.837 31.604 32.500 -0.098 0.000 0.739 73 K HN 0.686 nan 8.250 nan 0.000 0.457 74 L N -0.051 121.007 121.223 -0.275 0.000 2.376 74 L HA 0.055 4.395 4.340 -0.000 0.000 0.219 74 L C 1.977 178.686 176.870 -0.269 0.000 1.133 74 L CA 0.951 55.641 54.840 -0.250 0.000 0.816 74 L CB -0.352 41.548 42.059 -0.265 0.000 0.933 74 L HN 0.203 nan 8.230 nan 0.000 0.449 75 L N -1.280 119.733 121.223 -0.349 0.000 2.513 75 L HA 0.341 4.681 4.340 -0.000 0.000 0.222 75 L C 0.966 177.726 176.870 -0.184 0.000 1.096 75 L CA 0.334 55.011 54.840 -0.272 0.000 0.857 75 L CB 0.081 41.941 42.059 -0.332 0.000 1.026 75 L HN 0.320 nan 8.230 nan 0.000 0.469 76 G N -0.574 108.122 108.800 -0.173 0.000 2.325 76 G HA2 0.366 4.326 3.960 -0.000 0.000 0.295 76 G HA3 0.366 4.326 3.960 -0.000 0.000 0.295 76 G C -1.621 173.208 174.900 -0.119 0.000 1.274 76 G CA -0.072 44.950 45.100 -0.129 0.000 0.857 76 G HN -0.111 nan 8.290 nan 0.000 0.499 77 E N 0.485 120.626 120.200 -0.097 0.000 2.081 77 E HA 0.737 5.087 4.350 -0.000 0.000 0.281 77 E C -2.671 173.882 176.600 -0.077 0.000 0.986 77 E CA -1.673 54.679 56.400 -0.080 0.000 0.796 77 E CB 0.886 30.547 29.700 -0.065 0.000 1.085 77 E HN 0.437 nan 8.360 nan 0.000 0.398 78 P HA 0.152 nan 4.420 nan 0.000 0.269 78 P C 0.234 177.505 177.300 -0.048 0.000 1.215 78 P CA -0.213 62.849 63.100 -0.063 0.000 0.780 78 P CB 1.306 32.974 31.700 -0.052 0.000 0.898 92 Y N -0.335 119.965 120.300 0.000 0.000 2.425 92 Y HA 0.742 5.292 4.550 -0.000 0.000 0.261 92 Y C 1.310 177.212 175.900 0.004 0.000 1.084 92 Y CA 0.478 58.577 58.100 -0.001 0.000 1.248 92 Y CB -0.180 38.273 38.460 -0.012 0.000 1.270 92 Y HN 0.981 nan 8.280 nan 0.000 0.524 93 L N 1.669 122.896 121.223 0.007 0.000 2.369 93 L HA 0.807 5.147 4.340 -0.000 0.000 0.279 93 L C 0.248 177.129 176.870 0.017 0.000 1.108 93 L CA -0.577 54.270 54.840 0.011 0.000 0.852 93 L CB -0.669 41.395 42.059 0.009 0.000 1.169 93 L HN 1.254 nan 8.230 nan 0.000 0.452 94 L N 2.574 123.812 121.223 0.026 0.000 2.289 94 L HA 0.866 5.206 4.340 -0.000 0.000 0.285 94 L C 0.579 177.467 176.870 0.031 0.000 1.049 94 L CA -0.370 54.490 54.840 0.034 0.000 0.804 94 L CB 0.263 42.353 42.059 0.051 0.000 1.195 94 L HN 1.602 nan 8.230 nan 0.000 0.428 95 Q N 2.971 122.786 119.800 0.024 0.000 2.279 95 Q HA 0.706 5.046 4.340 -0.000 0.000 0.256 95 Q C -0.540 175.475 176.000 0.024 0.000 0.937 95 Q CA -0.309 55.504 55.803 0.016 0.000 0.933 95 Q CB 0.894 29.636 28.738 0.008 0.000 1.189 95 Q HN 0.858 nan 8.270 nan 0.000 0.417 104 A N 2.728 125.495 122.820 -0.088 0.000 3.260 104 A HA 0.150 4.470 4.320 -0.000 0.000 0.268 104 A C -0.170 177.205 177.584 -0.349 0.000 1.491 104 A CA -0.535 51.404 52.037 -0.164 0.000 1.181 104 A CB -0.527 18.435 19.000 -0.063 0.000 1.137 104 A HN 0.576 nan 8.150 nan 0.000 0.642 105 N N 0.767 119.186 118.700 -0.469 0.000 3.245 105 N HA 0.191 4.931 4.740 -0.000 0.000 0.296 105 N C -0.648 174.207 175.510 -1.093 0.000 1.254 105 N CA 0.212 52.679 53.050 -0.972 0.000 1.190 105 N CB 0.392 38.574 38.487 -0.509 0.000 1.460 105 N HN 0.164 nan 8.380 nan 0.000 0.538 106 S N 0.649 115.771 115.700 -0.964 0.000 2.563 106 S HA 0.304 4.774 4.470 -0.000 0.000 0.279 106 S C -1.579 172.993 174.600 -0.046 0.000 1.155 106 S CA -0.899 57.117 58.200 -0.308 0.000 0.928 106 S CB 0.244 63.441 63.200 -0.005 0.000 1.107 106 S HN 0.401 nan 8.310 nan 0.000 0.462 107 W N 6.190 127.613 121.300 0.205 0.000 2.308 107 W HA 0.395 5.055 4.660 -0.000 0.000 0.324 107 W C 1.005 177.462 176.519 -0.103 0.000 1.387 107 W CA 0.598 58.009 57.345 0.110 0.000 1.250 107 W CB 0.426 29.968 29.460 0.136 0.000 1.257 107 W HN 0.683 nan 8.180 nan 0.000 0.554 108 H N 0.330 119.283 119.070 -0.195 0.000 3.042 108 H HA 0.433 4.989 4.556 -0.000 0.000 0.346 108 H C -1.270 173.954 175.328 -0.174 0.000 1.294 108 H CA -1.141 54.658 56.048 -0.416 0.000 1.141 108 H CB 0.690 29.714 29.762 -1.231 0.000 1.872 108 H HN 0.058 nan 8.280 nan 0.000 0.541 109 T N 1.732 116.263 114.554 -0.039 0.000 2.907 109 T HA 0.179 4.529 4.350 -0.000 0.000 0.284 109 T C -0.302 174.504 174.700 0.177 0.000 1.004 109 T CA -0.604 61.507 62.100 0.018 0.000 1.063 109 T CB 0.783 69.622 68.868 -0.048 0.000 0.992 109 T HN 0.395 nan 8.240 nan 0.000 0.483 110 D N 2.113 122.660 120.400 0.245 0.000 2.351 110 D HA 0.205 4.845 4.640 -0.000 0.000 0.251 110 D C 0.848 177.160 176.300 0.020 0.000 1.137 110 D CA 0.052 54.269 54.000 0.362 0.000 0.879 110 D CB 0.850 41.899 40.800 0.415 0.000 1.181 110 D HN 0.462 nan 8.370 nan 0.000 0.448 111 V N 1.957 121.791 119.914 -0.134 0.000 5.117 111 V HA -0.305 3.815 4.120 -0.000 0.000 0.285 111 V C 1.742 177.271 176.094 -0.943 0.000 0.490 111 V CA 1.581 63.378 62.300 -0.837 0.000 0.728 111 V CB -2.915 28.576 31.823 -0.553 0.000 0.597 111 V HN 0.807 nan 8.190 nan 0.000 1.265 112 T N -2.368 111.764 114.554 -0.704 0.000 3.163 112 T HA 0.010 4.360 4.350 -0.000 0.000 0.260 112 T C 1.032 175.626 174.700 -0.176 0.000 1.156 112 T CA 1.248 62.999 62.100 -0.583 0.000 1.072 112 T CB -0.545 67.994 68.868 -0.547 0.000 0.937 112 T HN 0.994 nan 8.240 nan 0.000 0.528 113 F N 2.025 121.853 119.950 -0.202 0.000 2.802 113 F HA 0.456 4.983 4.527 -0.000 0.000 0.300 113 F C 0.560 176.338 175.800 -0.037 0.000 1.168 113 F CA -1.110 56.870 58.000 -0.033 0.000 1.433 113 F CB -1.007 37.919 39.000 -0.123 0.000 1.115 113 F HN 0.168 nan 8.300 nan 0.000 0.582 114 V N -1.750 117.980 119.914 -0.307 0.000 2.994 114 V HA 0.421 4.541 4.120 -0.000 0.000 0.318 114 V C 0.978 177.123 176.094 0.086 0.000 1.085 114 V CA -0.786 61.414 62.300 -0.167 0.000 0.998 114 V CB 1.891 33.471 31.823 -0.405 0.000 1.063 114 V HN 0.181 nan 8.190 nan 0.000 0.447 115 E N 2.119 122.361 120.200 0.071 0.000 2.028 115 E HA 0.132 4.482 4.350 -0.000 0.000 0.190 115 E C 1.061 177.713 176.600 0.087 0.000 0.984 115 E CA 1.144 57.604 56.400 0.101 0.000 0.800 115 E CB 0.042 29.772 29.700 0.050 0.000 0.758 115 E HN 1.017 nan 8.360 nan 0.000 0.448 116 A N 1.301 124.105 122.820 -0.026 0.000 2.969 116 A HA 0.276 4.596 4.320 -0.000 0.000 0.328 116 A C -0.647 176.832 177.584 -0.174 0.000 1.355 116 A CA -0.692 51.254 52.037 -0.151 0.000 1.018 116 A CB -0.608 18.322 19.000 -0.117 0.000 1.159 116 A HN 0.351 nan 8.150 nan 0.000 0.505 117 Y N 0.251 120.479 120.300 -0.119 0.000 2.281 117 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 117 Y C -2.630 173.191 175.900 -0.132 0.000 1.304 117 Y CA -3.390 54.602 58.100 -0.179 0.000 1.465 117 Y CB -0.714 37.602 38.460 -0.240 0.000 1.350 117 Y HN 0.290 nan 8.280 nan 0.000 0.575 118 P HA -0.014 nan 4.420 nan 0.000 0.266 118 P C -0.190 177.127 177.300 0.028 0.000 1.193 118 P CA 0.173 63.290 63.100 0.028 0.000 0.770 118 P CB 0.620 32.350 31.700 0.049 0.000 0.836 119 K N 1.740 122.101 120.400 -0.066 0.000 2.361 119 K HA 0.435 4.755 4.320 -0.000 0.000 0.196 119 K C 0.287 176.858 176.600 -0.048 0.000 1.039 119 K CA 0.134 56.380 56.287 -0.068 0.000 1.001 119 K CB 0.410 32.841 32.500 -0.116 0.000 0.795 119 K HN 0.397 nan 8.250 nan 0.000 0.495 120 A N 0.250 122.999 122.820 -0.119 0.000 2.597 120 A HA 0.565 4.885 4.320 -0.000 0.000 0.292 120 A C -1.431 175.894 177.584 -0.431 0.000 1.057 120 A CA -0.835 51.038 52.037 -0.273 0.000 0.674 120 A CB 1.698 20.573 19.000 -0.208 0.000 1.278 120 A HN 0.077 nan 8.150 nan 0.000 0.416 121 S N -0.385 114.795 115.700 -0.867 0.000 2.570 121 S HA 0.773 5.243 4.470 -0.000 0.000 0.286 121 S C -1.085 173.089 174.600 -0.711 0.000 1.099 121 S CA -0.341 57.361 58.200 -0.830 0.000 0.913 121 S CB 1.352 63.888 63.200 -1.107 0.000 1.085 121 S HN 0.570 nan 8.310 nan 0.000 0.480 122 I N 2.477 122.849 120.570 -0.330 0.000 2.382 122 I HA 0.488 4.658 4.170 -0.000 0.000 0.286 122 I C -1.180 174.937 176.117 -0.001 0.000 1.002 122 I CA -0.284 60.963 61.300 -0.088 0.000 1.135 122 I CB 1.465 39.495 38.000 0.049 0.000 1.288 122 I HN 0.359 nan 8.210 nan 0.000 0.448 123 L N 7.382 128.697 121.223 0.155 0.000 2.381 123 L HA 0.616 4.956 4.340 -0.000 0.000 0.274 123 L C -0.626 176.389 176.870 0.242 0.000 0.988 123 L CA -0.364 54.622 54.840 0.244 0.000 0.824 123 L CB 1.427 43.810 42.059 0.540 0.000 1.263 123 L HN 0.577 nan 8.230 nan 0.000 0.410 124 R N 2.632 123.186 120.500 0.090 0.000 2.562 124 R HA 0.578 4.918 4.340 -0.000 0.000 0.298 124 R C -0.923 175.335 176.300 -0.071 0.000 0.961 124 R CA -0.421 55.722 56.100 0.072 0.000 0.881 124 R CB 1.759 32.074 30.300 0.026 0.000 1.159 124 R HN 0.702 nan 8.270 nan 0.000 0.450 125 S N 2.773 118.441 115.700 -0.052 0.000 2.474 125 S HA 0.159 4.629 4.470 -0.000 0.000 0.276 125 S C 0.725 175.298 174.600 -0.046 0.000 1.227 125 S CA -0.683 57.421 58.200 -0.160 0.000 1.050 125 S CB 1.101 64.314 63.200 0.022 0.000 0.939 125 S HN 0.489 nan 8.310 nan 0.000 0.490 126 V N 5.446 125.312 119.914 -0.080 0.000 2.581 126 V HA 0.222 4.342 4.120 -0.000 0.000 0.240 126 V C 0.203 176.278 176.094 -0.032 0.000 1.054 126 V CA 0.516 62.792 62.300 -0.040 0.000 1.076 126 V CB 0.350 32.148 31.823 -0.042 0.000 0.748 126 V HN 0.702 nan 8.190 nan 0.000 0.474 127 V N 0.440 120.320 119.914 -0.057 0.000 2.588 127 V HA 0.839 4.959 4.120 -0.000 0.000 0.304 127 V C -0.483 175.566 176.094 -0.076 0.000 1.042 127 V CA -0.476 61.797 62.300 -0.044 0.000 0.877 127 V CB 1.444 33.245 31.823 -0.038 0.000 0.996 127 V HN 0.299 nan 8.190 nan 0.000 0.425 128 A N 6.166 128.963 122.820 -0.038 0.000 2.319 128 A HA 0.904 5.224 4.320 -0.000 0.000 0.310 128 A C -2.753 174.813 177.584 -0.030 0.000 1.152 128 A CA -1.690 50.328 52.037 -0.033 0.000 0.783 128 A CB 1.014 20.059 19.000 0.076 0.000 1.184 128 A HN 0.649 nan 8.150 nan 0.000 0.474 129 P HA 0.172 nan 4.420 nan 0.000 0.264 129 P C 1.048 178.351 177.300 0.004 0.000 1.183 129 P CA 0.515 63.593 63.100 -0.036 0.000 0.763 129 P CB 0.912 32.565 31.700 -0.078 0.000 0.807 130 A N 2.538 125.369 122.820 0.018 0.000 1.972 130 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 130 A C 0.907 178.502 177.584 0.019 0.000 1.169 130 A CA 1.750 53.797 52.037 0.017 0.000 0.635 130 A CB -0.621 18.390 19.000 0.018 0.000 0.810 130 A HN 0.642 nan 8.150 nan 0.000 0.446 131 S N -3.126 112.596 115.700 0.037 0.000 2.546 131 S HA 0.635 5.105 4.470 -0.000 0.000 0.274 131 S C -0.029 174.618 174.600 0.080 0.000 1.121 131 S CA 0.121 58.345 58.200 0.040 0.000 0.887 131 S CB 1.235 64.456 63.200 0.033 0.000 1.094 131 S HN 2.171 nan 8.310 nan 0.000 0.474 132 G N 0.615 109.463 108.800 0.079 0.000 2.796 132 G HA2 0.381 4.341 3.960 -0.000 0.000 0.571 132 G HA3 0.381 4.341 3.960 -0.000 0.000 0.571 132 G C 0.714 175.679 174.900 0.109 0.000 1.370 132 G CA 0.408 45.591 45.100 0.139 0.000 0.856 132 G HN 2.639 nan 8.290 nan 0.000 0.538 133 G N -1.103 107.794 108.800 0.163 0.000 2.144 133 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.218 133 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.218 133 G C 0.083 175.103 174.900 0.201 0.000 0.988 133 G CA 1.020 46.100 45.100 -0.034 0.000 0.659 133 G HN 1.283 nan 8.290 nan 0.000 0.522 134 D N 0.737 121.270 120.400 0.221 0.000 2.361 134 D HA 0.533 5.173 4.640 -0.000 0.000 0.239 134 D C 0.726 177.188 176.300 0.271 0.000 1.200 134 D CA 0.858 54.999 54.000 0.235 0.000 0.915 134 D CB 0.737 41.589 40.800 0.087 0.000 1.170 134 D HN 0.106 nan 8.370 nan 0.000 0.444 135 T N 0.133 114.835 114.554 0.245 0.000 2.863 135 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 135 T C -0.451 174.118 174.700 -0.218 0.000 1.009 135 T CA -0.709 61.371 62.100 -0.034 0.000 0.989 135 T CB 1.487 70.313 68.868 -0.070 0.000 1.004 135 T HN 0.021 nan 8.240 nan 0.000 0.455 136 V N 2.094 121.765 119.914 -0.405 0.000 2.680 136 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 136 V C -0.850 175.088 176.094 -0.260 0.000 1.052 136 V CA -1.057 61.154 62.300 -0.149 0.000 0.908 136 V CB 2.014 33.758 31.823 -0.131 0.000 1.001 136 V HN 0.787 nan 8.190 nan 0.000 0.431 137 W N 1.382 122.815 121.300 0.221 0.000 2.761 137 W HA 0.815 5.475 4.660 -0.000 0.000 0.340 137 W C -0.249 176.466 176.519 0.327 0.000 1.072 137 W CA -0.783 56.711 57.345 0.247 0.000 1.215 137 W CB 2.586 32.092 29.460 0.076 0.000 1.420 137 W HN 0.684 nan 8.180 nan 0.000 0.519 138 A N 2.469 125.579 122.820 0.483 0.000 2.365 138 A HA 0.383 4.703 4.320 -0.000 0.000 0.318 138 A C -0.596 177.085 177.584 0.162 0.000 1.091 138 A CA -0.709 51.437 52.037 0.181 0.000 0.763 138 A CB 1.324 20.216 19.000 -0.180 0.000 1.248 138 A HN 0.508 nan 8.150 nan 0.000 0.442 139 N N 1.688 120.451 118.700 0.105 0.000 2.469 139 N HA 0.117 4.857 4.740 -0.000 0.000 0.239 139 N C 1.080 176.626 175.510 0.060 0.000 1.053 139 N CA 0.531 53.638 53.050 0.095 0.000 0.937 139 N CB 1.001 39.536 38.487 0.080 0.000 1.163 139 N HN 0.668 nan 8.380 nan 0.000 0.509 140 T N 0.171 114.769 114.554 0.073 0.000 3.088 140 T HA 0.098 4.448 4.350 -0.000 0.000 0.259 140 T C 1.546 176.292 174.700 0.077 0.000 1.122 140 T CA 0.591 62.724 62.100 0.056 0.000 1.095 140 T CB 0.140 69.041 68.868 0.056 0.000 0.930 140 T HN 0.334 nan 8.240 nan 0.000 0.508 141 A N 1.618 124.483 122.820 0.075 0.000 1.898 141 A HA 0.570 4.890 4.320 -0.000 0.000 0.214 141 A C 2.739 180.383 177.584 0.100 0.000 1.183 141 A CA 1.112 53.196 52.037 0.078 0.000 0.622 141 A CB -1.230 17.793 19.000 0.037 0.000 0.824 141 A HN 0.644 nan 8.150 nan 0.000 0.444 142 A N -0.048 122.812 122.820 0.066 0.000 1.969 142 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 142 A C 2.417 180.028 177.584 0.045 0.000 1.169 142 A CA 1.870 53.938 52.037 0.050 0.000 0.635 142 A CB -0.817 18.206 19.000 0.037 0.000 0.810 142 A HN 0.944 nan 8.150 nan 0.000 0.445 143 A N -1.387 121.464 122.820 0.050 0.000 1.898 143 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 143 A C 2.116 179.702 177.584 0.005 0.000 1.181 143 A CA 1.553 53.610 52.037 0.034 0.000 0.620 143 A CB -0.809 18.205 19.000 0.023 0.000 0.819 143 A HN 0.714 nan 8.150 nan 0.000 0.442 144 Y N 0.483 120.747 120.300 -0.061 0.000 2.128 144 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 144 Y C 2.955 178.804 175.900 -0.084 0.000 1.154 144 Y CA 3.070 61.124 58.100 -0.077 0.000 1.149 144 Y CB -0.736 37.697 38.460 -0.045 0.000 0.976 144 Y HN 0.425 nan 8.280 nan 0.000 0.505 145 Q N 1.154 120.960 119.800 0.009 0.000 2.167 145 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 145 Q C 1.914 177.817 176.000 -0.161 0.000 0.970 145 Q CA 1.658 57.421 55.803 -0.067 0.000 0.855 145 Q CB -1.085 27.687 28.738 0.056 0.000 0.911 145 Q HN 0.859 nan 8.270 nan 0.000 0.438 146 E N -0.356 119.759 120.200 -0.141 0.000 2.427 146 E HA 0.086 4.436 4.350 -0.000 0.000 0.196 146 E C 0.271 176.729 176.600 -0.236 0.000 1.028 146 E CA -0.325 55.997 56.400 -0.131 0.000 0.864 146 E CB -0.307 29.363 29.700 -0.050 0.000 0.813 146 E HN 0.595 nan 8.360 nan 0.000 0.514 147 L N 2.460 123.451 121.223 -0.387 0.000 2.453 147 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 147 L C -1.981 174.713 176.870 -0.294 0.000 1.182 147 L CA -2.081 52.487 54.840 -0.452 0.000 0.858 147 L CB -0.094 41.656 42.059 -0.515 0.000 1.120 147 L HN -0.069 nan 8.230 nan 0.000 0.474 148 P HA 0.012 nan 4.420 nan 0.000 0.266 148 P C 0.713 177.924 177.300 -0.148 0.000 1.193 148 P CA 0.349 63.366 63.100 -0.139 0.000 0.770 148 P CB 0.558 32.202 31.700 -0.093 0.000 0.836 149 E N 3.857 123.990 120.200 -0.111 0.000 2.085 149 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 149 E C -0.717 175.838 176.600 -0.075 0.000 0.994 149 E CA 1.951 58.292 56.400 -0.098 0.000 0.801 149 E CB -2.811 26.854 29.700 -0.058 0.000 0.743 149 E HN 0.553 nan 8.360 nan 0.000 0.453 150 P HA -0.072 nan 4.420 nan 0.000 0.218 150 P C 1.546 178.822 177.300 -0.040 0.000 1.149 150 P CA 0.889 63.970 63.100 -0.032 0.000 0.817 150 P CB 0.027 31.713 31.700 -0.024 0.000 0.785 151 L N -0.339 120.837 121.223 -0.077 0.000 2.072 151 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 151 L C 2.265 179.069 176.870 -0.110 0.000 1.079 151 L CA 1.666 56.452 54.840 -0.090 0.000 0.752 151 L CB -0.892 41.091 42.059 -0.126 0.000 0.906 151 L HN -0.193 nan 8.230 nan 0.000 0.436 152 R N -0.304 120.081 120.500 -0.191 0.000 2.091 152 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 152 R C 2.067 178.378 176.300 0.019 0.000 1.136 152 R CA 1.854 57.823 56.100 -0.219 0.000 0.959 152 R CB -0.484 29.569 30.300 -0.412 0.000 0.856 152 R HN 0.522 nan 8.270 nan 0.000 0.437 153 E N 0.613 120.819 120.200 0.009 0.000 2.110 153 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 153 E C 1.961 178.606 176.600 0.074 0.000 0.988 153 E CA 0.893 57.328 56.400 0.058 0.000 0.804 153 E CB -0.098 29.626 29.700 0.040 0.000 0.745 153 E HN 0.111 nan 8.360 nan 0.000 0.458 154 L N 0.943 122.197 121.223 0.051 0.000 2.027 154 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 154 L C 2.220 179.145 176.870 0.091 0.000 1.074 154 L CA 2.028 56.910 54.840 0.070 0.000 0.745 154 L CB -0.661 41.422 42.059 0.039 0.000 0.898 154 L HN 0.028 nan 8.230 nan 0.000 0.433 155 A N -0.685 122.183 122.820 0.080 0.000 1.940 155 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 155 A C 1.894 179.563 177.584 0.142 0.000 1.176 155 A CA 1.852 53.955 52.037 0.111 0.000 0.631 155 A CB -0.948 18.140 19.000 0.147 0.000 0.814 155 A HN 0.582 nan 8.150 nan 0.000 0.446 156 D N -0.609 119.894 120.400 0.173 0.000 2.311 156 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 156 D C 1.557 177.948 176.300 0.153 0.000 0.972 156 D CA 1.295 55.383 54.000 0.147 0.000 0.887 156 D CB -0.069 40.822 40.800 0.152 0.000 0.915 156 D HN 0.513 nan 8.370 nan 0.000 0.497 157 K N -0.774 119.733 120.400 0.178 0.000 2.360 157 K HA 0.227 4.547 4.320 -0.000 0.000 0.196 157 K C 0.493 177.298 176.600 0.343 0.000 1.049 157 K CA -0.095 56.339 56.287 0.244 0.000 1.049 157 K CB 0.826 33.446 32.500 0.199 0.000 0.881 157 K HN 0.010 nan 8.250 nan 0.000 0.542 158 L N 0.826 122.205 121.223 0.259 0.000 2.395 158 L HA 0.237 4.577 4.340 -0.000 0.000 0.269 158 L C -0.632 176.393 176.870 0.259 0.000 1.133 158 L CA -0.416 54.606 54.840 0.302 0.000 0.812 158 L CB 0.436 42.597 42.059 0.170 0.000 1.125 158 L HN -0.014 nan 8.230 nan 0.000 0.452 159 W N 1.315 122.731 121.300 0.194 0.000 2.761 159 W HA 0.704 5.364 4.660 0.000 0.000 0.340 159 W C -0.279 176.371 176.519 0.219 0.000 1.072 159 W CA -0.300 57.165 57.345 0.199 0.000 1.215 159 W CB 1.888 31.447 29.460 0.166 0.000 1.420 159 W HN 0.442 nan 8.180 nan 0.000 0.519 160 A N 1.447 124.487 122.820 0.367 0.000 2.423 160 A HA 0.851 5.171 4.320 -0.000 0.000 0.304 160 A C -1.520 176.301 177.584 0.395 0.000 1.104 160 A CA -0.779 51.449 52.037 0.319 0.000 0.757 160 A CB 1.177 20.298 19.000 0.202 0.000 1.313 160 A HN 0.364 nan 8.150 nan 0.000 0.423 161 V N 2.863 122.943 119.914 0.278 0.000 2.407 161 V HA 0.331 4.451 4.120 -0.000 0.000 0.278 161 V C -0.177 176.070 176.094 0.255 0.000 1.037 161 V CA -0.264 62.209 62.300 0.289 0.000 0.900 161 V CB 0.672 32.610 31.823 0.192 0.000 0.983 161 V HN 0.862 nan 8.190 nan 0.000 0.459 162 H N 2.506 121.735 119.070 0.265 0.000 2.529 162 H HA 0.703 5.259 4.556 -0.000 0.000 0.348 162 H C -0.304 175.213 175.328 0.314 0.000 1.152 162 H CA -0.376 55.870 56.048 0.329 0.000 1.202 162 H CB 2.275 32.289 29.762 0.420 0.000 1.562 162 H HN 0.649 nan 8.280 nan 0.000 0.515 163 S N 1.104 117.064 115.700 0.433 0.000 2.550 163 S HA 0.047 4.517 4.470 -0.000 0.000 0.270 163 S C 0.232 174.936 174.600 0.173 0.000 1.145 163 S CA -0.941 57.425 58.200 0.277 0.000 0.852 163 S CB 1.001 64.301 63.200 0.168 0.000 1.119 163 S HN 0.837 nan 8.310 nan 0.000 0.465 164 N N 1.447 120.018 118.700 -0.215 0.000 2.398 164 N HA 0.167 4.907 4.740 -0.000 0.000 0.188 164 N C 0.455 175.871 175.510 -0.156 0.000 1.122 164 N CA 0.704 53.463 53.050 -0.485 0.000 0.866 164 N CB -0.748 36.970 38.487 -1.282 0.000 0.970 164 N HN 0.825 nan 8.380 nan 0.000 0.462 193 E N 2.477 122.850 120.200 0.288 0.000 2.246 193 E HA 0.703 5.053 4.350 -0.000 0.000 0.266 193 E C -1.215 175.527 176.600 0.237 0.000 0.880 193 E CA -0.902 55.648 56.400 0.250 0.000 0.762 193 E CB 2.551 32.348 29.700 0.162 0.000 1.180 193 E HN 0.406 nan 8.360 nan 0.000 0.416 194 T N 1.915 116.609 114.554 0.233 0.000 2.893 194 T HA 0.317 4.667 4.350 -0.000 0.000 0.291 194 T C -0.771 173.976 174.700 0.079 0.000 1.028 194 T CA -0.831 61.321 62.100 0.086 0.000 0.995 194 T CB 1.503 70.337 68.868 -0.057 0.000 1.051 194 T HN 0.318 nan 8.240 nan 0.000 0.470 195 E N 2.004 122.239 120.200 0.058 0.000 2.133 195 E HA 0.347 4.697 4.350 -0.000 0.000 0.274 195 E C -0.741 175.995 176.600 0.227 0.000 0.930 195 E CA -0.801 55.769 56.400 0.283 0.000 0.770 195 E CB 0.977 30.903 29.700 0.377 0.000 1.104 195 E HN 0.498 nan 8.360 nan 0.000 0.403 196 H N 2.561 121.810 119.070 0.298 0.000 2.622 196 H HA 0.308 4.864 4.556 -0.000 0.000 0.363 196 H C -2.302 172.650 175.328 -0.626 0.000 1.151 196 H CA -2.277 53.704 56.048 -0.112 0.000 1.184 196 H CB 1.769 31.451 29.762 -0.133 0.000 1.643 196 H HN 0.343 nan 8.280 nan 0.000 0.531 197 P HA -0.047 nan 4.420 nan 0.000 0.269 197 P C 0.982 178.010 177.300 -0.453 0.000 1.209 197 P CA -0.008 62.253 63.100 -1.397 0.000 0.776 197 P CB 1.432 32.537 31.700 -0.991 0.000 0.876 198 V N 2.470 122.219 119.914 -0.275 0.000 2.667 198 V HA -0.103 4.017 4.120 -0.000 0.000 0.252 198 V C 1.163 177.223 176.094 -0.057 0.000 1.065 198 V CA 1.394 63.666 62.300 -0.047 0.000 1.083 198 V CB -0.055 31.785 31.823 0.027 0.000 0.692 198 V HN 0.333 nan 8.190 nan 0.000 0.468 199 V N 1.305 121.148 119.914 -0.118 0.000 2.384 199 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 199 V C 0.081 176.068 176.094 -0.178 0.000 1.020 199 V CA -0.688 61.521 62.300 -0.152 0.000 0.850 199 V CB 1.525 33.246 31.823 -0.171 0.000 0.987 199 V HN 0.408 nan 8.190 nan 0.000 0.436 200 R N 3.973 124.379 120.500 -0.157 0.000 2.407 200 R HA 0.668 5.008 4.340 -0.000 0.000 0.303 200 R C -1.320 174.905 176.300 -0.126 0.000 0.981 200 R CA -0.508 55.517 56.100 -0.126 0.000 0.905 200 R CB 1.775 32.026 30.300 -0.083 0.000 1.099 200 R HN 0.490 nan 8.270 nan 0.000 0.459 201 V N 5.156 125.011 119.914 -0.098 0.000 2.408 201 V HA 0.081 4.201 4.120 -0.000 0.000 0.267 201 V C 0.505 176.581 176.094 -0.030 0.000 1.047 201 V CA -0.513 61.747 62.300 -0.067 0.000 0.937 201 V CB 0.675 32.469 31.823 -0.047 0.000 0.999 201 V HN 0.723 nan 8.190 nan 0.000 0.472 202 H N 9.336 128.360 119.070 -0.077 0.000 3.004 202 H HA 0.081 4.637 4.556 -0.000 0.000 0.316 202 H C -1.496 173.799 175.328 -0.054 0.000 1.014 202 H CA -1.281 54.731 56.048 -0.060 0.000 1.454 202 H CB 1.814 31.547 29.762 -0.049 0.000 1.472 202 H HN 0.417 nan 8.280 nan 0.000 0.571 203 P HA -0.084 nan 4.420 nan 0.000 0.237 203 P C 1.022 178.351 177.300 0.048 0.000 1.178 203 P CA 0.625 63.683 63.100 -0.069 0.000 0.766 203 P CB 0.672 32.283 31.700 -0.149 0.000 0.876 204 I N -0.085 120.645 120.570 0.267 0.000 3.136 204 I HA -0.023 4.147 4.170 -0.000 0.000 0.262 204 I C 2.302 178.491 176.117 0.121 0.000 1.132 204 I CA 1.238 62.652 61.300 0.191 0.000 1.450 204 I CB -1.500 36.633 38.000 0.221 0.000 1.315 204 I HN 0.025 nan 8.210 nan 0.000 0.460 205 S N 0.554 116.317 115.700 0.105 0.000 2.524 205 S HA 0.170 4.640 4.470 -0.000 0.000 0.216 205 S C 1.791 176.386 174.600 -0.009 0.000 0.987 205 S CA 0.632 58.792 58.200 -0.065 0.000 0.909 205 S CB 0.130 63.159 63.200 -0.284 0.000 0.781 205 S HN 0.589 nan 8.310 nan 0.000 0.521 206 G N 1.096 109.931 108.800 0.059 0.000 2.196 206 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.268 206 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.268 206 G C -0.178 174.727 174.900 0.008 0.000 0.975 206 G CA 0.486 45.605 45.100 0.031 0.000 0.648 206 G HN 0.640 nan 8.290 nan 0.000 0.538 207 E N 0.469 120.668 120.200 -0.001 0.000 2.360 207 E HA 0.350 4.700 4.350 -0.000 0.000 0.269 207 E C 0.815 177.387 176.600 -0.047 0.000 1.022 207 E CA -0.377 56.004 56.400 -0.030 0.000 0.887 207 E CB 0.516 30.180 29.700 -0.061 0.000 0.990 207 E HN 0.385 nan 8.360 nan 0.000 0.426 208 R N 1.285 121.698 120.500 -0.144 0.000 2.438 208 R HA 0.471 4.811 4.340 -0.000 0.000 0.287 208 R C -0.579 175.516 176.300 -0.343 0.000 1.077 208 R CA -0.222 55.655 56.100 -0.371 0.000 1.034 208 R CB 1.085 30.909 30.300 -0.793 0.000 0.993 208 R HN 0.439 nan 8.270 nan 0.000 0.459 209 A N 3.415 126.078 122.820 -0.262 0.000 2.475 209 A HA 0.454 4.774 4.320 -0.000 0.000 0.301 209 A C -0.738 176.803 177.584 -0.072 0.000 1.059 209 A CA -0.827 51.156 52.037 -0.089 0.000 0.710 209 A CB 1.143 20.150 19.000 0.012 0.000 1.288 209 A HN 0.594 nan 8.150 nan 0.000 0.408 210 L N 1.745 122.982 121.223 0.023 0.000 2.380 210 L HA 0.287 4.627 4.340 -0.000 0.000 0.273 210 L C -0.159 176.728 176.870 0.028 0.000 1.138 210 L CA -0.254 54.606 54.840 0.034 0.000 0.832 210 L CB 0.676 42.763 42.059 0.047 0.000 1.124 210 L HN 0.584 nan 8.230 nan 0.000 0.454 211 Q N 5.502 125.324 119.800 0.037 0.000 2.456 211 Q HA 0.560 4.900 4.340 -0.000 0.000 0.252 211 Q C -0.463 175.644 176.000 0.177 0.000 1.042 211 Q CA -0.020 55.820 55.803 0.060 0.000 0.766 211 Q CB 1.943 30.681 28.738 -0.000 0.000 1.196 211 Q HN 0.629 nan 8.270 nan 0.000 0.504 212 L N -0.659 120.671 121.223 0.178 0.000 3.080 212 L HA 0.836 5.176 4.340 -0.000 0.000 0.223 212 L C 0.549 177.597 176.870 0.298 0.000 1.949 212 L CA -0.615 54.375 54.840 0.250 0.000 2.355 212 L CB 0.221 42.319 42.059 0.065 0.000 2.276 212 L HN 0.682 nan 8.230 nan 0.000 0.601 213 G N -0.532 108.455 108.800 0.312 0.000 2.685 213 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.387 213 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.387 213 G C 0.202 175.299 174.900 0.329 0.000 1.324 213 G CA 0.235 45.502 45.100 0.279 0.000 0.878 213 G HN 0.991 nan 8.290 nan 0.000 0.527 214 H N -1.234 117.908 119.070 0.120 0.000 2.546 214 H HA 0.111 4.667 4.556 -0.000 0.000 0.277 214 H C 1.954 177.178 175.328 -0.174 0.000 1.004 214 H CA 1.277 57.283 56.048 -0.070 0.000 1.231 214 H CB -0.066 29.581 29.762 -0.190 0.000 1.382 214 H HN 0.318 nan 8.280 nan 0.000 0.580 215 F N 1.891 122.085 119.950 0.406 0.000 2.661 215 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 215 F C 1.039 176.908 175.800 0.115 0.000 1.137 215 F CA -0.151 58.059 58.000 0.349 0.000 1.454 215 F CB -0.057 39.244 39.000 0.501 0.000 1.103 215 F HN -0.053 nan 8.300 nan 0.000 0.577 216 V N 1.115 121.059 119.914 0.050 0.000 2.529 216 V HA 0.180 4.300 4.120 -0.000 0.000 0.292 216 V C 1.113 177.103 176.094 -0.173 0.000 1.028 216 V CA 0.662 62.819 62.300 -0.239 0.000 1.074 216 V CB 0.473 32.146 31.823 -0.250 0.000 0.958 216 V HN 0.344 nan 8.190 nan 0.000 0.481 217 K N 5.619 125.969 120.400 -0.083 0.000 2.168 217 K HA 0.266 4.586 4.320 -0.000 0.000 0.201 217 K C 0.867 177.417 176.600 -0.083 0.000 1.049 217 K CA 1.165 57.416 56.287 -0.060 0.000 0.974 217 K CB 0.228 32.743 32.500 0.025 0.000 0.792 217 K HN 0.882 nan 8.250 nan 0.000 0.463 218 R N -1.360 119.119 120.500 -0.035 0.000 2.728 218 R HA 0.481 4.821 4.340 -0.000 0.000 0.274 218 R C -1.646 174.705 176.300 0.085 0.000 1.032 218 R CA -0.861 55.242 56.100 0.005 0.000 0.866 218 R CB 0.592 30.920 30.300 0.048 0.000 1.263 218 R HN -0.034 nan 8.270 nan 0.000 0.475 219 I N 1.824 122.477 120.570 0.138 0.000 2.325 219 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 219 I C 0.765 177.079 176.117 0.328 0.000 1.019 219 I CA -0.492 60.941 61.300 0.222 0.000 1.302 219 I CB 0.760 38.852 38.000 0.154 0.000 1.401 219 I HN 0.885 nan 8.210 nan 0.000 0.485 220 K N 4.197 124.795 120.400 0.330 0.000 2.472 220 K HA 0.382 4.702 4.320 -0.000 0.000 0.280 220 K C 1.126 177.898 176.600 0.287 0.000 1.028 220 K CA 0.383 56.837 56.287 0.278 0.000 1.045 220 K CB -0.325 32.342 32.500 0.277 0.000 0.902 220 K HN 1.154 nan 8.250 nan 0.000 0.478 221 G N 0.427 109.289 108.800 0.102 0.000 2.163 221 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.213 221 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.213 221 G C -0.279 174.335 174.900 -0.477 0.000 0.991 221 G CA 0.251 45.249 45.100 -0.169 0.000 0.653 221 G HN 0.847 nan 8.290 nan 0.000 0.518 222 Y N 0.929 121.274 120.300 0.075 0.000 2.570 222 Y HA 0.652 5.202 4.550 -0.000 0.000 0.345 222 Y C 0.963 176.899 175.900 0.060 0.000 1.014 222 Y CA -0.336 57.807 58.100 0.072 0.000 1.063 222 Y CB 1.771 40.285 38.460 0.089 0.000 1.272 222 Y HN 0.374 nan 8.280 nan 0.000 0.477 223 S N 0.852 116.663 115.700 0.186 0.000 2.606 223 S HA 0.059 4.529 4.470 -0.000 0.000 0.257 223 S C 0.975 175.657 174.600 0.138 0.000 1.327 223 S CA -0.538 57.737 58.200 0.125 0.000 0.984 223 S CB 0.537 63.800 63.200 0.105 0.000 0.941 223 S HN 0.748 nan 8.310 nan 0.000 0.576 224 L N 1.223 122.497 121.223 0.085 0.000 2.042 224 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 224 L C 2.631 179.525 176.870 0.041 0.000 1.076 224 L CA 2.402 57.274 54.840 0.053 0.000 0.749 224 L CB -1.447 40.628 42.059 0.027 0.000 0.893 224 L HN 0.932 nan 8.230 nan 0.000 0.432 225 A N -0.884 121.970 122.820 0.056 0.000 1.873 225 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 225 A C 1.994 179.646 177.584 0.112 0.000 1.186 225 A CA 1.838 53.903 52.037 0.047 0.000 0.616 225 A CB -0.839 18.227 19.000 0.110 0.000 0.823 225 A HN 0.505 nan 8.150 nan 0.000 0.442 226 D N -0.561 119.951 120.400 0.186 0.000 2.097 226 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 226 D C 2.278 178.657 176.300 0.132 0.000 0.989 226 D CA 1.585 55.717 54.000 0.219 0.000 0.827 226 D CB -0.565 40.397 40.800 0.270 0.000 0.966 226 D HN 0.379 nan 8.370 nan 0.000 0.456 227 S N 0.066 115.844 115.700 0.129 0.000 2.365 227 S HA -0.286 4.184 4.470 -0.000 0.000 0.225 227 S C 1.950 176.592 174.600 0.070 0.000 1.039 227 S CA 1.744 59.995 58.200 0.084 0.000 1.033 227 S CB -0.175 63.093 63.200 0.114 0.000 0.887 227 S HN 0.200 nan 8.310 nan 0.000 0.447 228 Q N -0.637 119.171 119.800 0.015 0.000 2.084 228 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 228 Q C 2.230 178.237 176.000 0.011 0.000 0.978 228 Q CA 1.893 57.678 55.803 -0.029 0.000 0.844 228 Q CB -0.189 28.453 28.738 -0.161 0.000 0.898 228 Q HN 0.678 nan 8.270 nan 0.000 0.426 229 H N -0.278 118.837 119.070 0.075 0.000 2.357 229 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 229 H C 2.111 177.468 175.328 0.049 0.000 1.082 229 H CA 1.206 57.288 56.048 0.057 0.000 1.342 229 H CB -0.056 29.727 29.762 0.036 0.000 1.389 229 H HN 0.252 nan 8.280 nan 0.000 0.511 230 L N -0.486 120.826 121.223 0.149 0.000 2.056 230 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 230 L C 2.512 179.433 176.870 0.085 0.000 1.078 230 L CA 0.779 55.653 54.840 0.057 0.000 0.749 230 L CB -0.500 41.515 42.059 -0.073 0.000 0.901 230 L HN 0.093 nan 8.230 nan 0.000 0.433 231 F N 1.096 121.037 119.950 -0.015 0.000 2.095 231 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 231 F C 2.479 178.281 175.800 0.004 0.000 1.104 231 F CA 1.435 59.432 58.000 -0.006 0.000 1.232 231 F CB -0.235 38.758 39.000 -0.010 0.000 0.987 231 F HN 0.006 nan 8.300 nan 0.000 0.475 232 A N -0.289 122.634 122.820 0.171 0.000 1.908 232 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 232 A C 2.314 179.871 177.584 -0.045 0.000 1.181 232 A CA 2.035 54.108 52.037 0.062 0.000 0.627 232 A CB -1.401 17.668 19.000 0.115 0.000 0.818 232 A HN 0.293 nan 8.150 nan 0.000 0.445 233 V N -0.177 119.738 119.914 0.003 0.000 2.295 233 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 233 V C 2.545 178.653 176.094 0.024 0.000 1.049 233 V CA 1.994 64.306 62.300 0.019 0.000 1.024 233 V CB -0.593 31.260 31.823 0.051 0.000 0.648 233 V HN 0.562 nan 8.190 nan 0.000 0.447 234 L N -0.747 120.435 121.223 -0.068 0.000 2.127 234 L HA -0.114 4.226 4.340 -0.000 0.000 0.203 234 L C 2.586 179.341 176.870 -0.190 0.000 1.080 234 L CA 1.326 56.121 54.840 -0.075 0.000 0.768 234 L CB -0.523 41.475 42.059 -0.101 0.000 0.924 234 L HN 0.335 nan 8.230 nan 0.000 0.444 235 Q N 0.617 120.144 119.800 -0.455 0.000 2.170 235 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 235 Q C 2.006 177.789 176.000 -0.363 0.000 0.976 235 Q CA 1.875 57.346 55.803 -0.553 0.000 0.858 235 Q CB -0.390 27.697 28.738 -1.085 0.000 0.907 235 Q HN 0.392 nan 8.270 nan 0.000 0.433 236 G N -0.744 107.888 108.800 -0.280 0.000 2.422 236 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 236 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 236 G C 1.188 175.896 174.900 -0.320 0.000 1.140 236 G CA 0.773 45.712 45.100 -0.267 0.000 0.775 236 G HN 0.437 nan 8.290 nan 0.000 0.545 237 H N -0.098 118.859 119.070 -0.188 0.000 2.389 237 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 237 H C 2.806 178.020 175.328 -0.190 0.000 1.081 237 H CA 1.160 57.113 56.048 -0.159 0.000 1.345 237 H CB -0.097 29.589 29.762 -0.127 0.000 1.393 237 H HN 0.188 nan 8.280 nan 0.000 0.520 238 V N 0.968 120.799 119.914 -0.139 0.000 2.287 238 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 238 V C 2.546 178.406 176.094 -0.389 0.000 1.053 238 V CA 2.427 64.588 62.300 -0.231 0.000 1.027 238 V CB -0.724 30.930 31.823 -0.282 0.000 0.646 238 V HN 0.596 nan 8.190 nan 0.000 0.447 239 T N -2.255 111.982 114.554 -0.527 0.000 3.107 239 T HA 0.081 4.431 4.350 -0.000 0.000 0.249 239 T C 0.869 175.352 174.700 -0.361 0.000 1.096 239 T CA -0.276 61.391 62.100 -0.722 0.000 1.012 239 T CB -0.284 68.019 68.868 -0.940 0.000 0.977 239 T HN 0.334 nan 8.240 nan 0.000 0.527 240 R N 0.834 121.180 120.500 -0.257 0.000 2.583 240 R HA 0.165 4.505 4.340 -0.000 0.000 0.274 240 R C 1.241 177.477 176.300 -0.105 0.000 0.998 240 R CA -0.143 55.857 56.100 -0.166 0.000 1.081 240 R CB 0.152 30.366 30.300 -0.143 0.000 0.940 240 R HN 0.312 nan 8.270 nan 0.000 0.413 241 L N 3.235 124.419 121.223 -0.065 0.000 2.043 241 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 241 L C 1.833 178.702 176.870 -0.001 0.000 1.075 241 L CA 1.567 56.395 54.840 -0.019 0.000 0.752 241 L CB -0.266 41.787 42.059 -0.010 0.000 0.891 241 L HN 0.724 nan 8.230 nan 0.000 0.432 242 E N -0.024 120.170 120.200 -0.010 0.000 2.273 242 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 242 E C 1.353 177.964 176.600 0.018 0.000 1.002 242 E CA 0.901 57.305 56.400 0.006 0.000 0.828 242 E CB -0.176 29.524 29.700 -0.000 0.000 0.747 242 E HN 0.381 nan 8.360 nan 0.000 0.491 243 N N -0.027 118.674 118.700 0.003 0.000 2.268 243 N HA 0.020 4.760 4.740 -0.000 0.000 0.204 243 N C -0.361 175.179 175.510 0.049 0.000 1.124 243 N CA 0.452 53.511 53.050 0.014 0.000 0.838 243 N CB 0.601 39.075 38.487 -0.022 0.000 0.994 243 N HN 0.205 nan 8.380 nan 0.000 0.489 244 T N -3.340 111.260 114.554 0.078 0.000 2.916 244 T HA 0.634 4.984 4.350 -0.000 0.000 0.292 244 T C -0.532 174.286 174.700 0.195 0.000 1.064 244 T CA -0.854 61.346 62.100 0.166 0.000 1.011 244 T CB 2.427 71.411 68.868 0.193 0.000 1.152 244 T HN -0.222 nan 8.240 nan 0.000 0.510 245 V N 0.787 120.877 119.914 0.293 0.000 2.686 245 V HA 0.731 4.851 4.120 -0.000 0.000 0.306 245 V C -0.830 175.476 176.094 0.354 0.000 1.065 245 V CA -1.017 61.458 62.300 0.291 0.000 0.894 245 V CB 1.850 33.868 31.823 0.324 0.000 1.004 245 V HN 1.112 nan 8.190 nan 0.000 0.424 246 R N 6.627 127.261 120.500 0.225 0.000 2.338 246 R HA 0.412 4.752 4.340 -0.000 0.000 0.317 246 R C -1.377 175.005 176.300 0.138 0.000 0.968 246 R CA -0.616 55.592 56.100 0.181 0.000 0.849 246 R CB 1.147 31.487 30.300 0.067 0.000 1.128 246 R HN 0.816 nan 8.270 nan 0.000 0.448 247 W N 6.523 127.771 121.300 -0.087 0.000 2.529 247 W HA 0.365 5.025 4.660 -0.000 0.000 0.321 247 W C -1.066 175.226 176.519 -0.378 0.000 1.047 247 W CA -1.072 56.040 57.345 -0.388 0.000 1.216 247 W CB 1.394 30.489 29.460 -0.609 0.000 1.357 247 W HN 0.527 nan 8.180 nan 0.000 0.489 248 R N 5.264 125.227 120.500 -0.896 0.000 2.202 248 R HA 0.190 4.530 4.340 -0.000 0.000 0.334 248 R C -0.968 174.957 176.300 -0.626 0.000 1.036 248 R CA -0.378 55.385 56.100 -0.563 0.000 0.878 248 R CB 0.514 30.568 30.300 -0.411 0.000 1.067 248 R HN 0.429 nan 8.270 nan 0.000 0.457 249 W N 3.022 124.263 121.300 -0.099 0.000 2.261 249 W HA 0.212 4.872 4.660 -0.000 0.000 0.323 249 W C 0.212 176.744 176.519 0.021 0.000 1.243 249 W CA -0.185 57.227 57.345 0.112 0.000 1.210 249 W CB 0.812 30.383 29.460 0.185 0.000 1.149 249 W HN 0.408 nan 8.180 nan 0.000 0.562 250 E N 1.484 121.906 120.200 0.371 0.000 2.227 250 E HA 0.558 4.908 4.350 -0.000 0.000 0.268 250 E C -0.467 176.290 176.600 0.262 0.000 0.907 250 E CA -1.140 55.395 56.400 0.225 0.000 0.786 250 E CB 1.659 31.439 29.700 0.133 0.000 1.191 250 E HN 0.486 nan 8.360 nan 0.000 0.411 251 A N 1.253 124.167 122.820 0.156 0.000 2.565 251 A HA 0.349 4.669 4.320 -0.000 0.000 0.237 251 A C 1.232 178.898 177.584 0.137 0.000 1.053 251 A CA 1.101 53.209 52.037 0.118 0.000 0.755 251 A CB -0.612 18.424 19.000 0.060 0.000 0.980 251 A HN 0.910 nan 8.150 nan 0.000 0.506 252 G N 1.881 110.757 108.800 0.127 0.000 2.176 252 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.253 252 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.253 252 G C -0.084 174.933 174.900 0.195 0.000 0.979 252 G CA 0.354 45.520 45.100 0.110 0.000 0.641 252 G HN 0.866 nan 8.290 nan 0.000 0.530 253 D N 0.122 120.727 120.400 0.341 0.000 2.345 253 D HA 0.538 5.178 4.640 -0.000 0.000 0.247 253 D C 0.309 176.912 176.300 0.505 0.000 1.108 253 D CA 0.115 54.407 54.000 0.486 0.000 0.894 253 D CB 1.787 43.065 40.800 0.797 0.000 1.203 253 D HN 0.186 nan 8.370 nan 0.000 0.430 254 V N 1.505 121.663 119.914 0.407 0.000 2.487 254 V HA 0.704 4.824 4.120 -0.000 0.000 0.298 254 V C 0.024 176.322 176.094 0.340 0.000 1.028 254 V CA -0.890 61.629 62.300 0.365 0.000 0.860 254 V CB 1.599 33.514 31.823 0.153 0.000 0.991 254 V HN 0.666 nan 8.190 nan 0.000 0.427 255 A N 5.909 128.973 122.820 0.406 0.000 2.340 255 A HA 0.954 5.274 4.320 -0.000 0.000 0.331 255 A C -0.794 176.883 177.584 0.156 0.000 1.140 255 A CA -0.603 51.491 52.037 0.095 0.000 0.801 255 A CB 0.960 20.044 19.000 0.140 0.000 1.234 255 A HN 0.768 nan 8.150 nan 0.000 0.469 256 I N 1.335 121.867 120.570 -0.063 0.000 2.499 256 I HA 0.483 4.653 4.170 -0.000 0.000 0.288 256 I C -0.959 175.125 176.117 -0.055 0.000 1.048 256 I CA -0.305 60.980 61.300 -0.025 0.000 1.062 256 I CB 1.570 39.607 38.000 0.061 0.000 1.238 256 I HN 0.950 nan 8.210 nan 0.000 0.426 257 W N 4.461 125.658 121.300 -0.172 0.000 2.882 257 W HA 0.595 5.255 4.660 -0.000 0.000 0.345 257 W C -1.004 175.501 176.519 -0.023 0.000 1.125 257 W CA -0.917 56.318 57.345 -0.182 0.000 1.167 257 W CB 0.673 30.041 29.460 -0.153 0.000 1.431 257 W HN 0.280 nan 8.180 nan 0.000 0.543 258 D N 1.994 122.535 120.400 0.236 0.000 2.411 258 D HA 0.035 4.675 4.640 -0.000 0.000 0.225 258 D C 0.400 176.894 176.300 0.324 0.000 1.156 258 D CA 0.010 54.123 54.000 0.188 0.000 0.874 258 D CB 0.523 41.425 40.800 0.170 0.000 1.034 258 D HN 0.621 nan 8.370 nan 0.000 0.502 259 N N 3.033 121.914 118.700 0.301 0.000 2.550 259 N HA -0.050 4.690 4.740 -0.000 0.000 0.186 259 N C 1.261 176.979 175.510 0.345 0.000 1.110 259 N CA 0.609 53.908 53.050 0.416 0.000 0.912 259 N CB 0.198 38.897 38.487 0.352 0.000 0.968 259 N HN 0.312 nan 8.380 nan 0.000 0.448 260 R N -0.830 119.818 120.500 0.246 0.000 2.235 260 R HA 0.122 4.462 4.340 -0.000 0.000 0.213 260 R C 0.550 176.976 176.300 0.209 0.000 1.059 260 R CA 1.130 57.341 56.100 0.186 0.000 0.997 260 R CB 0.199 30.474 30.300 -0.043 0.000 0.884 260 R HN 0.156 nan 8.270 nan 0.000 0.462 261 A N 0.826 123.790 122.820 0.239 0.000 2.568 261 A HA 0.187 4.507 4.320 -0.000 0.000 0.287 261 A C -0.105 177.593 177.584 0.189 0.000 0.967 261 A CA -0.391 51.762 52.037 0.194 0.000 1.004 261 A CB 0.429 19.542 19.000 0.188 0.000 1.233 261 A HN 0.202 nan 8.150 nan 0.000 0.513 262 T N -3.336 111.361 114.554 0.239 0.000 2.841 262 T HA 0.732 5.082 4.350 -0.000 0.000 0.296 262 T C -0.798 174.048 174.700 0.244 0.000 1.166 262 T CA -0.653 61.606 62.100 0.265 0.000 1.007 262 T CB 1.665 70.770 68.868 0.394 0.000 1.253 262 T HN 0.207 nan 8.240 nan 0.000 0.511 263 Q N 0.048 119.995 119.800 0.245 0.000 2.496 263 Q HA 0.567 4.907 4.340 -0.000 0.000 0.286 263 Q C -0.968 175.193 176.000 0.268 0.000 1.103 263 Q CA -1.121 54.805 55.803 0.205 0.000 0.813 263 Q CB 2.205 31.081 28.738 0.231 0.000 1.444 263 Q HN 0.943 nan 8.270 nan 0.000 0.443 264 H N -1.257 117.714 119.070 -0.165 0.000 2.966 264 H HA 0.552 5.108 4.556 -0.000 0.000 0.330 264 H C -1.906 173.049 175.328 -0.622 0.000 1.292 264 H CA -0.732 54.988 56.048 -0.547 0.000 1.127 264 H CB 1.517 30.543 29.762 -1.226 0.000 1.863 264 H HN 0.712 nan 8.280 nan 0.000 0.543 265 Y N 0.586 120.349 120.300 -0.896 0.000 2.390 265 Y HA 0.548 5.098 4.550 -0.000 0.000 0.324 265 Y C -1.766 173.825 175.900 -0.514 0.000 1.151 265 Y CA -0.501 57.085 58.100 -0.857 0.000 1.053 265 Y CB 1.618 39.048 38.460 -1.716 0.000 1.277 265 Y HN 1.037 nan 8.280 nan 0.000 0.432 266 A N 5.704 128.400 122.820 -0.207 0.000 2.252 266 A HA 0.638 4.957 4.320 -0.000 0.000 0.309 266 A C -1.014 176.604 177.584 0.057 0.000 1.285 266 A CA -0.594 51.432 52.037 -0.019 0.000 0.900 266 A CB 0.093 19.101 19.000 0.014 0.000 1.157 266 A HN 0.578 nan 8.150 nan 0.000 0.536 267 V N 3.008 123.056 119.914 0.224 0.000 2.521 267 V HA 0.044 4.164 4.120 -0.000 0.000 0.286 267 V C 0.387 176.632 176.094 0.251 0.000 1.034 267 V CA 0.209 62.679 62.300 0.284 0.000 1.045 267 V CB 1.036 32.985 31.823 0.210 0.000 0.974 267 V HN 0.883 nan 8.190 nan 0.000 0.480 268 D N 4.007 124.493 120.400 0.143 0.000 2.638 268 D HA 0.180 4.820 4.640 -0.000 0.000 0.245 268 D C 0.295 176.556 176.300 -0.066 0.000 1.176 268 D CA -0.503 53.502 54.000 0.007 0.000 0.996 268 D CB 0.318 41.063 40.800 -0.091 0.000 1.012 268 D HN 0.712 nan 8.370 nan 0.000 0.515 269 D N 0.433 120.858 120.400 0.042 0.000 2.563 269 D HA -0.027 4.613 4.640 -0.000 0.000 0.237 269 D C 0.458 176.794 176.300 0.060 0.000 1.282 269 D CA -0.305 53.716 54.000 0.035 0.000 0.816 269 D CB -0.968 39.887 40.800 0.092 0.000 1.066 269 D HN 0.493 nan 8.370 nan 0.000 0.501 270 Y N -1.767 118.545 120.300 0.020 0.000 2.500 270 Y HA 0.564 5.114 4.550 -0.000 0.000 0.246 270 Y C 1.318 177.224 175.900 0.011 0.000 1.146 270 Y CA -0.617 57.494 58.100 0.018 0.000 1.230 270 Y CB 0.230 38.705 38.460 0.026 0.000 1.214 270 Y HN 0.059 nan 8.280 nan 0.000 0.526 271 G N 1.800 110.437 108.800 -0.272 0.000 2.556 271 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.283 271 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.283 271 G C 0.899 175.732 174.900 -0.112 0.000 1.177 271 G CA 1.219 46.230 45.100 -0.147 0.000 0.978 271 G HN 0.922 nan 8.290 nan 0.000 0.554 272 T N -0.940 113.611 114.554 -0.005 0.000 3.122 272 T HA 0.417 4.767 4.350 -0.000 0.000 0.250 272 T C 0.873 175.635 174.700 0.104 0.000 1.067 272 T CA 1.021 63.142 62.100 0.036 0.000 0.966 272 T CB 0.083 68.962 68.868 0.019 0.000 1.002 272 T HN 0.735 nan 8.240 nan 0.000 0.542 273 Q N 2.855 122.754 119.800 0.164 0.000 2.286 273 Q HA 0.173 4.513 4.340 -0.000 0.000 0.290 273 Q C -2.428 173.680 176.000 0.181 0.000 1.049 273 Q CA -1.334 54.566 55.803 0.162 0.000 0.923 273 Q CB 0.005 28.849 28.738 0.178 0.000 1.183 273 Q HN 0.288 nan 8.270 nan 0.000 0.383 274 P HA 0.060 nan 4.420 nan 0.000 0.268 274 P C -0.929 176.366 177.300 -0.009 0.000 1.205 274 P CA 0.099 63.234 63.100 0.057 0.000 0.771 274 P CB 0.596 32.312 31.700 0.026 0.000 0.858 275 R N 3.105 123.583 120.500 -0.037 0.000 2.533 275 R HA 0.599 4.939 4.340 -0.000 0.000 0.288 275 R C -1.572 174.665 176.300 -0.105 0.000 1.039 275 R CA -0.515 55.487 56.100 -0.163 0.000 0.909 275 R CB 0.936 30.995 30.300 -0.402 0.000 1.195 275 R HN 0.424 nan 8.270 nan 0.000 0.438 276 I N 5.817 126.314 120.570 -0.122 0.000 2.512 276 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 276 I C -0.461 175.572 176.117 -0.140 0.000 1.069 276 I CA -1.081 60.162 61.300 -0.094 0.000 1.056 276 I CB 2.094 40.063 38.000 -0.053 0.000 1.229 276 I HN 0.372 nan 8.210 nan 0.000 0.429 277 V N 1.593 121.423 119.914 -0.140 0.000 2.769 277 V HA 0.989 5.109 4.120 -0.000 0.000 0.312 277 V C -0.187 175.862 176.094 -0.074 0.000 1.061 277 V CA -0.686 61.508 62.300 -0.175 0.000 0.931 277 V CB 1.508 33.174 31.823 -0.261 0.000 1.010 277 V HN 0.835 nan 8.190 nan 0.000 0.433 278 R N 2.163 122.633 120.500 -0.050 0.000 2.599 278 R HA 0.909 5.249 4.340 -0.000 0.000 0.295 278 R C -0.538 175.774 176.300 0.020 0.000 0.963 278 R CA -0.931 55.166 56.100 -0.006 0.000 0.883 278 R CB 1.803 nan 30.300 nan 0.000 1.171 278 R HN 1.021 nan 8.270 nan 0.000 0.450 279 R N 1.753 122.273 120.500 0.033 0.000 2.621 279 R HA 0.682 5.022 4.340 -0.000 0.000 0.292 279 R C -1.667 174.641 176.300 0.012 0.000 0.969 279 R CA -0.555 55.569 56.100 0.039 0.000 0.887 279 R CB 2.303 32.648 30.300 0.075 0.000 1.180 279 R HN 0.445 nan 8.270 nan 0.000 0.450 280 V N 2.615 122.520 119.914 -0.015 0.000 2.513 280 V HA 0.441 4.561 4.120 -0.000 0.000 0.299 280 V C -0.071 175.971 176.094 -0.087 0.000 1.035 280 V CA -0.616 61.663 62.300 -0.036 0.000 0.889 280 V CB 2.057 33.861 31.823 -0.031 0.000 0.988 280 V HN 0.781 nan 8.190 nan 0.000 0.440 281 T N 5.674 120.183 114.554 -0.075 0.000 2.823 281 T HA 0.687 5.037 4.350 -0.000 0.000 0.279 281 T C -0.509 174.134 174.700 -0.095 0.000 0.998 281 T CA -0.345 61.696 62.100 -0.098 0.000 0.994 281 T CB 1.092 69.934 68.868 -0.043 0.000 0.960 281 T HN 0.365 nan 8.240 nan 0.000 0.448 282 L N 2.148 123.300 121.223 -0.118 0.000 2.334 282 L HA 0.713 5.053 4.340 -0.000 0.000 0.276 282 L C 0.636 177.448 176.870 -0.095 0.000 1.014 282 L CA -1.337 53.436 54.840 -0.112 0.000 0.815 282 L CB 1.392 43.369 42.059 -0.136 0.000 1.268 282 L HN 0.682 nan 8.230 nan 0.000 0.428 283 A N 1.744 124.511 122.820 -0.088 0.000 2.462 283 A HA 0.585 4.905 4.320 -0.000 0.000 0.243 283 A C 0.410 177.929 177.584 -0.109 0.000 1.076 283 A CA 0.382 52.367 52.037 -0.087 0.000 0.773 283 A CB 0.276 19.230 19.000 -0.076 0.000 1.010 283 A HN 0.835 nan 8.150 nan 0.000 0.493 284 G N 0.902 109.621 108.800 -0.135 0.000 2.788 284 G HA2 0.597 4.557 3.960 -0.000 0.000 0.293 284 G HA3 0.597 4.557 3.960 -0.000 0.000 0.293 284 G C -0.822 173.950 174.900 -0.212 0.000 1.305 284 G CA -0.631 44.352 45.100 -0.194 0.000 1.005 284 G HN 0.711 nan 8.290 nan 0.000 0.496 285 E N -1.160 118.889 120.200 -0.252 0.000 2.267 285 E HA 0.482 4.832 4.350 -0.000 0.000 0.258 285 E C -0.199 176.255 176.600 -0.243 0.000 1.074 285 E CA -0.679 55.598 56.400 -0.205 0.000 0.915 285 E CB 1.524 31.114 29.700 -0.183 0.000 1.186 285 E HN 0.205 nan 8.360 nan 0.000 0.439 286 V N 2.823 122.647 119.914 -0.150 0.000 2.521 286 V HA 0.153 4.273 4.120 -0.000 0.000 0.286 286 V C -2.058 173.968 176.094 -0.114 0.000 1.034 286 V CA -1.330 60.906 62.300 -0.107 0.000 1.045 286 V CB 0.292 32.096 31.823 -0.032 0.000 0.974 286 V HN 0.549 nan 8.190 nan 0.000 0.480 287 P HA 0.194 nan 4.420 nan 0.000 0.269 287 P C -0.816 176.468 177.300 -0.026 0.000 1.209 287 P CA -0.004 63.037 63.100 -0.098 0.000 0.776 287 P CB 0.581 32.259 31.700 -0.038 0.000 0.876 288 V N 2.622 122.510 119.914 -0.043 0.000 2.495 288 V HA 0.602 4.722 4.120 -0.000 0.000 0.298 288 V C 0.870 176.953 176.094 -0.017 0.000 1.031 288 V CA -0.472 61.828 62.300 -0.000 0.000 0.871 288 V CB 1.531 33.349 31.823 -0.008 0.000 0.988 288 V HN 0.724 nan 8.190 nan 0.000 0.432 289 G N 2.186 111.002 108.800 0.026 0.000 2.588 289 G HA2 0.407 4.367 3.960 -0.000 0.000 0.281 289 G HA3 0.407 4.367 3.960 -0.000 0.000 0.281 289 G C 0.981 175.901 174.900 0.034 0.000 1.236 289 G CA -0.310 44.792 45.100 0.004 0.000 0.969 289 G HN 0.498 nan 8.290 nan 0.000 0.504 290 V N 0.707 120.639 119.914 0.030 0.000 2.515 290 V HA -0.101 4.019 4.120 -0.000 0.000 0.250 290 V C 2.208 178.341 176.094 0.064 0.000 1.058 290 V CA 2.275 64.593 62.300 0.031 0.000 1.064 290 V CB -0.450 31.393 31.823 0.034 0.000 0.675 290 V HN 0.852 nan 8.190 nan 0.000 0.461 291 D N -0.372 120.091 120.400 0.105 0.000 2.328 291 D HA 0.202 4.842 4.640 -0.000 0.000 0.221 291 D C 1.503 177.861 176.300 0.096 0.000 1.072 291 D CA 0.731 54.791 54.000 0.101 0.000 0.850 291 D CB 0.127 41.002 40.800 0.126 0.000 0.922 291 D HN 0.414 nan 8.370 nan 0.000 0.516 292 G N -1.490 107.368 108.800 0.095 0.000 2.157 292 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 292 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 292 G C 0.447 175.415 174.900 0.114 0.000 0.979 292 G CA 0.402 45.551 45.100 0.081 0.000 0.650 292 G HN 0.876 nan 8.290 nan 0.000 0.529 293 Q N -0.215 119.696 119.800 0.185 0.000 2.340 293 Q HA 0.790 5.130 4.340 -0.000 0.000 0.249 293 Q C 0.430 176.612 176.000 0.304 0.000 0.957 293 Q CA 0.267 56.218 55.803 0.246 0.000 0.882 293 Q CB 0.632 29.561 28.738 0.318 0.000 1.235 293 Q HN 0.975 nan 8.270 nan 0.000 0.439 294 L N 1.125 122.510 121.223 0.270 0.000 2.334 294 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 294 L C 0.561 177.653 176.870 0.369 0.000 1.036 294 L CA -1.013 53.971 54.840 0.238 0.000 0.807 294 L CB 2.123 44.258 42.059 0.126 0.000 1.231 294 L HN 0.775 nan 8.230 nan 0.000 0.438 295 S N 1.652 117.524 115.700 0.287 0.000 2.580 295 S HA 0.346 4.816 4.470 -0.000 0.000 0.266 295 S C -0.222 174.486 174.600 0.180 0.000 1.354 295 S CA -0.452 57.923 58.200 0.292 0.000 1.008 295 S CB 0.323 63.612 63.200 0.149 0.000 0.898 295 S HN 0.618 nan 8.310 nan 0.000 0.555 296 R N 0.029 120.605 120.500 0.128 0.000 2.508 296 R HA 0.352 4.692 4.340 -0.000 0.000 0.283 296 R C -1.527 174.802 176.300 0.049 0.000 1.120 296 R CA -0.593 55.553 56.100 0.076 0.000 0.958 296 R CB 0.243 30.583 30.300 0.067 0.000 1.215 296 R HN 0.415 nan 8.270 nan 0.000 0.427 297 T N 2.108 116.696 114.554 0.056 0.000 2.916 297 T HA 0.096 4.446 4.350 -0.000 0.000 0.303 297 T C 1.226 175.970 174.700 0.074 0.000 1.025 297 T CA 0.626 62.780 62.100 0.091 0.000 1.142 297 T CB 1.034 69.988 68.868 0.144 0.000 0.947 297 T HN 0.745 nan 8.240 nan 0.000 0.544 298 T N -0.873 113.729 114.554 0.081 0.000 2.975 298 T HA 0.489 4.839 4.350 -0.000 0.000 0.257 298 T C 0.800 175.524 174.700 0.040 0.000 1.003 298 T CA -0.047 62.086 62.100 0.055 0.000 0.932 298 T CB 0.203 69.106 68.868 0.059 0.000 1.087 298 T HN 0.751 nan 8.240 nan 0.000 0.512 299 R N 0.000 120.528 120.500 0.047 0.000 2.786 299 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 299 R CA 0.000 56.102 56.100 0.004 0.000 0.921 299 R CB 0.000 30.311 30.300 0.017 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535