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 3q2k_1_P DATA FIRST_RESID 9 DATA SEQUENCE RKIRFGLVGC GRISKNHIGA IAQHGDRAEL VEICDTNPEA LQAAEAATGA DATA SEQUENCE RPFSSLSDML AQGNADALVL ATPSGLHPWQ AIEVAQAGRH VVSEKPMATR DATA SEQUENCE WEDGKRMVKA CDEAGVRLFV VKQNRRNATL QLVKKAIEQG RFGRIYMVTV DATA SEQUENCE NVFWTRPQEY YDAARWRGKW EWDGGAFMNQ ASHYVDLLDW LVGPVESVYA DATA SEQUENCE YTATLARRIE AEDTGVAALR WRHGAMGSIN VTMLTYPQNL EGSITILGEK DATA SEQUENCE GTVRVGGVAV NRIDEWKFAE PXXXXXXXXX XXXXXXXXXX XGHPLYYDNV DATA SEQUENCE INCLRGDCEP ETDGREGLQS LALLTAIYRS ARDGVRIPLP LD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.295 176.300 -0.008 0.000 0.893 9 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 9 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 10 K N 0.431 120.823 120.400 -0.012 0.000 2.208 10 K HA 0.478 4.798 4.320 0.000 0.000 0.247 10 K C -0.182 176.386 176.600 -0.054 0.000 0.953 10 K CA -1.032 55.245 56.287 -0.018 0.000 0.837 10 K CB 1.372 33.872 32.500 -0.000 0.000 1.131 10 K HN 0.267 nan 8.250 nan 0.000 0.431 11 I N 2.297 122.808 120.570 -0.097 0.000 2.634 11 I HA 0.077 4.247 4.170 0.000 0.000 0.284 11 I C 0.350 176.312 176.117 -0.258 0.000 1.124 11 I CA 0.226 61.391 61.300 -0.224 0.000 1.417 11 I CB 0.415 38.174 38.000 -0.401 0.000 1.396 11 I HN 0.452 nan 8.210 nan 0.000 0.571 12 R N 5.213 125.554 120.500 -0.265 0.000 2.246 12 R HA 0.427 4.767 4.340 0.000 0.000 0.332 12 R C -1.181 174.998 176.300 -0.203 0.000 0.974 12 R CA -0.464 55.540 56.100 -0.160 0.000 0.837 12 R CB 0.973 31.242 30.300 -0.051 0.000 1.145 12 R HN 0.240 nan 8.270 nan 0.000 0.467 13 F N 0.743 120.736 119.950 0.071 0.000 2.421 13 F HA 0.541 5.068 4.527 0.000 0.000 0.337 13 F C 1.111 176.955 175.800 0.074 0.000 1.105 13 F CA -0.451 57.602 58.000 0.088 0.000 1.049 13 F CB 1.946 41.008 39.000 0.102 0.000 1.139 13 F HN 0.498 nan 8.300 nan 0.000 0.479 14 G N 1.786 110.765 108.800 0.298 0.000 2.568 14 G HA2 0.674 4.634 3.960 0.000 0.000 0.313 14 G HA3 0.674 4.634 3.960 0.000 0.000 0.313 14 G C -2.264 172.728 174.900 0.153 0.000 1.227 14 G CA -0.769 44.442 45.100 0.185 0.000 0.979 14 G HN 0.579 nan 8.290 nan 0.000 0.486 15 L N 1.043 122.323 121.223 0.095 0.000 2.491 15 L HA 0.573 4.913 4.340 0.000 0.000 0.267 15 L C -0.709 176.175 176.870 0.023 0.000 0.971 15 L CA -0.853 54.013 54.840 0.042 0.000 0.857 15 L CB 1.875 43.954 42.059 0.033 0.000 1.226 15 L HN 0.503 nan 8.230 nan 0.000 0.408 16 V N 6.237 126.148 119.914 -0.004 0.000 2.368 16 V HA 0.890 5.010 4.120 0.000 0.000 0.266 16 V C 0.354 176.430 176.094 -0.030 0.000 1.045 16 V CA 0.819 63.114 62.300 -0.008 0.000 0.899 16 V CB 0.209 32.027 31.823 -0.008 0.000 1.006 16 V HN 1.351 nan 8.190 nan 0.000 0.470 17 G N 4.752 113.540 108.800 -0.020 0.000 3.353 17 G HA2 -0.107 3.854 3.960 0.000 0.000 0.682 17 G HA3 -0.107 3.854 3.960 0.000 0.000 0.682 17 G C -0.607 174.283 174.900 -0.017 0.000 1.192 17 G CA -0.361 44.720 45.100 -0.032 0.000 1.111 17 G HN 1.160 nan 8.290 nan 0.000 0.493 18 C N 3.341 122.641 119.300 -0.001 0.000 2.641 18 C HA 0.730 5.190 4.460 0.000 0.000 0.294 18 C C 1.600 176.603 174.990 0.020 0.000 1.496 18 C CA 0.036 59.061 59.018 0.012 0.000 1.672 18 C CB -0.727 27.024 27.740 0.019 0.000 2.763 18 C HN 1.149 nan 8.230 nan 0.000 0.545 19 G N 0.490 109.307 108.800 0.029 0.000 2.890 19 G HA2 0.344 4.304 3.960 0.000 0.000 0.189 19 G HA3 0.344 4.304 3.960 0.000 0.000 0.189 19 G C 0.909 175.843 174.900 0.057 0.000 1.342 19 G CA -0.402 44.730 45.100 0.053 0.000 1.026 19 G HN 0.374 nan 8.290 nan 0.000 0.579 20 R N -1.333 119.212 120.500 0.076 0.000 2.143 20 R HA -0.183 4.157 4.340 0.000 0.000 0.239 20 R C 2.384 178.719 176.300 0.059 0.000 1.126 20 R CA 1.933 58.073 56.100 0.066 0.000 0.927 20 R CB -0.551 29.800 30.300 0.085 0.000 0.860 20 R HN 0.352 nan 8.270 nan 0.000 0.433 21 I N 1.143 121.763 120.570 0.085 0.000 3.001 21 I HA -0.170 4.000 4.170 0.000 0.000 0.268 21 I C 2.029 178.213 176.117 0.112 0.000 1.267 21 I CA 0.943 62.294 61.300 0.084 0.000 1.472 21 I CB -0.103 37.983 38.000 0.143 0.000 1.089 21 I HN 0.199 nan 8.210 nan 0.000 0.468 22 S N -0.031 115.712 115.700 0.071 0.000 2.383 22 S HA -0.271 4.199 4.470 0.000 0.000 0.229 22 S C 2.036 176.682 174.600 0.076 0.000 1.030 22 S CA 1.206 59.446 58.200 0.067 0.000 1.002 22 S CB -0.551 62.663 63.200 0.023 0.000 0.829 22 S HN 0.415 nan 8.310 nan 0.000 0.467 23 K N 2.030 122.449 120.400 0.032 0.000 2.034 23 K HA -0.114 4.206 4.320 0.000 0.000 0.214 23 K C 2.018 178.595 176.600 -0.039 0.000 1.051 23 K CA 1.920 58.206 56.287 -0.002 0.000 0.931 23 K CB -0.481 32.013 32.500 -0.011 0.000 0.715 23 K HN 0.376 nan 8.250 nan 0.000 0.446 24 N N -0.136 118.506 118.700 -0.098 0.000 2.205 24 N HA -0.141 4.599 4.740 0.000 0.000 0.186 24 N C 1.514 176.895 175.510 -0.216 0.000 1.015 24 N CA 1.135 54.042 53.050 -0.240 0.000 0.862 24 N CB -0.140 37.947 38.487 -0.667 0.000 0.986 24 N HN 0.357 nan 8.380 nan 0.000 0.429 25 H N -0.160 118.848 119.070 -0.103 0.000 2.343 25 H HA 0.073 4.629 4.556 0.000 0.000 0.303 25 H C 1.976 177.200 175.328 -0.172 0.000 1.068 25 H CA 0.922 56.920 56.048 -0.084 0.000 1.359 25 H CB -0.051 29.713 29.762 0.004 0.000 1.402 25 H HN 0.154 nan 8.280 nan 0.000 0.515 26 I N 0.655 121.231 120.570 0.009 0.000 2.039 26 I HA -0.255 3.915 4.170 0.000 0.000 0.233 26 I C 2.882 178.958 176.117 -0.068 0.000 1.040 26 I CA 1.486 62.770 61.300 -0.027 0.000 1.308 26 I CB -0.979 37.019 38.000 -0.002 0.000 1.035 26 I HN 0.259 nan 8.210 nan 0.000 0.392 27 G N 0.479 109.244 108.800 -0.059 0.000 2.843 27 G HA2 -0.440 3.520 3.960 0.000 0.000 0.232 27 G HA3 -0.440 3.520 3.960 0.000 0.000 0.232 27 G C 1.733 176.578 174.900 -0.092 0.000 1.186 27 G CA 1.929 46.989 45.100 -0.068 0.000 0.766 27 G HN 0.620 nan 8.290 nan 0.000 0.647 28 A N 0.155 122.893 122.820 -0.136 0.000 1.940 28 A HA 0.025 4.345 4.320 0.000 0.000 0.219 28 A C 2.517 179.982 177.584 -0.198 0.000 1.176 28 A CA 1.775 53.725 52.037 -0.146 0.000 0.631 28 A CB -0.333 18.571 19.000 -0.160 0.000 0.814 28 A HN 0.497 nan 8.150 nan 0.000 0.446 29 I N -0.579 119.801 120.570 -0.318 0.000 2.286 29 I HA -0.177 3.993 4.170 0.000 0.000 0.245 29 I C 2.933 179.024 176.117 -0.044 0.000 1.104 29 I CA 0.822 61.984 61.300 -0.229 0.000 1.397 29 I CB -0.355 37.496 38.000 -0.248 0.000 1.072 29 I HN 0.321 nan 8.210 nan 0.000 0.417 30 A N 0.206 122.998 122.820 -0.047 0.000 1.948 30 A HA -0.329 3.991 4.320 0.000 0.000 0.220 30 A C 2.292 179.860 177.584 -0.026 0.000 1.177 30 A CA 2.137 54.163 52.037 -0.020 0.000 0.636 30 A CB -0.745 18.241 19.000 -0.025 0.000 0.815 30 A HN 0.517 nan 8.150 nan 0.000 0.449 31 Q N -1.068 118.702 119.800 -0.050 0.000 2.046 31 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 31 Q C 0.815 176.709 176.000 -0.177 0.000 0.975 31 Q CA 1.220 56.959 55.803 -0.107 0.000 0.836 31 Q CB -0.121 28.540 28.738 -0.127 0.000 0.896 31 Q HN 0.798 nan 8.270 nan 0.000 0.428 32 H N -0.733 118.324 119.070 -0.023 0.000 2.842 32 H HA 0.093 4.649 4.556 0.000 0.000 0.312 32 H C 0.810 176.150 175.328 0.021 0.000 1.137 32 H CA 0.496 56.549 56.048 0.009 0.000 1.176 32 H CB -0.112 29.670 29.762 0.034 0.000 1.361 32 H HN 0.380 nan 8.280 nan 0.000 0.557 33 G N 0.753 109.588 108.800 0.057 0.000 2.990 33 G HA2 -0.148 3.812 3.960 0.000 0.000 0.206 33 G HA3 -0.148 3.812 3.960 0.000 0.000 0.206 33 G C 0.934 175.859 174.900 0.042 0.000 1.169 33 G CA 0.105 45.235 45.100 0.050 0.000 0.819 33 G HN 0.476 nan 8.290 nan 0.000 0.517 34 D N -0.870 119.560 120.400 0.050 0.000 2.417 34 D HA 0.063 4.704 4.640 0.000 0.000 0.207 34 D C 1.858 178.189 176.300 0.052 0.000 1.075 34 D CA -0.141 53.883 54.000 0.039 0.000 0.851 34 D CB 0.234 41.050 40.800 0.027 0.000 0.976 34 D HN 0.299 nan 8.370 nan 0.000 0.505 35 R N -0.318 120.231 120.500 0.083 0.000 2.521 35 R HA 0.517 4.857 4.340 0.000 0.000 0.289 35 R C -0.095 176.239 176.300 0.057 0.000 0.936 35 R CA 0.162 56.303 56.100 0.068 0.000 1.089 35 R CB 1.654 32.007 30.300 0.089 0.000 1.348 35 R HN 0.114 nan 8.270 nan 0.000 0.536 36 A N 1.382 124.254 122.820 0.088 0.000 2.610 36 A HA 0.497 4.817 4.320 0.000 0.000 0.291 36 A C -1.684 175.966 177.584 0.110 0.000 1.086 36 A CA -0.776 51.316 52.037 0.092 0.000 0.677 36 A CB 1.517 20.653 19.000 0.228 0.000 1.278 36 A HN 0.165 nan 8.150 nan 0.000 0.414 37 E N 0.703 120.972 120.200 0.115 0.000 2.321 37 E HA 0.461 4.811 4.350 0.000 0.000 0.281 37 E C -1.683 175.015 176.600 0.163 0.000 0.910 37 E CA -0.899 55.569 56.400 0.114 0.000 0.770 37 E CB 1.591 31.328 29.700 0.061 0.000 1.225 37 E HN 0.675 nan 8.360 nan 0.000 0.417 38 L N 4.849 126.162 121.223 0.151 0.000 2.515 38 L HA 0.104 4.444 4.340 0.000 0.000 0.281 38 L C 0.076 177.018 176.870 0.120 0.000 1.131 38 L CA 0.400 55.335 54.840 0.158 0.000 0.905 38 L CB 0.772 42.893 42.059 0.104 0.000 1.246 38 L HN 0.751 nan 8.230 nan 0.000 0.463 39 V N 4.317 124.309 119.914 0.130 0.000 2.446 39 V HA 0.056 4.176 4.120 0.000 0.000 0.244 39 V C 0.723 176.893 176.094 0.126 0.000 1.039 39 V CA 1.184 63.548 62.300 0.107 0.000 1.045 39 V CB -0.150 31.727 31.823 0.092 0.000 0.681 39 V HN 0.867 nan 8.190 nan 0.000 0.459 40 E N 0.000 120.292 120.200 0.152 0.000 2.340 40 E HA 0.628 4.978 4.350 0.000 0.000 0.273 40 E C -0.877 175.828 176.600 0.174 0.000 0.891 40 E CA -0.583 55.937 56.400 0.201 0.000 0.757 40 E CB 2.589 32.455 29.700 0.276 0.000 1.231 40 E HN 0.352 nan 8.360 nan 0.000 0.439 41 I N -1.843 118.841 120.570 0.190 0.000 2.957 41 I HA 0.831 5.001 4.170 0.000 0.000 0.310 41 I C -0.879 175.355 176.117 0.195 0.000 1.063 41 I CA -1.040 60.346 61.300 0.144 0.000 1.033 41 I CB 1.982 40.038 38.000 0.092 0.000 1.230 41 I HN 0.678 nan 8.210 nan 0.000 0.447 42 C N 3.094 122.468 119.300 0.125 0.000 2.783 42 C HA 0.712 5.172 4.460 0.000 0.000 0.312 42 C C -1.697 173.334 174.990 0.069 0.000 1.182 42 C CA 0.033 59.126 59.018 0.126 0.000 1.432 42 C CB 1.439 29.224 27.740 0.075 0.000 1.933 42 C HN 1.012 nan 8.230 nan 0.000 0.473 43 D N 2.217 122.655 120.400 0.063 0.000 2.633 43 D HA 0.146 4.786 4.640 0.000 0.000 0.198 43 D C 0.605 176.920 176.300 0.024 0.000 1.273 43 D CA 0.119 54.136 54.000 0.028 0.000 0.830 43 D CB 1.781 42.594 40.800 0.021 0.000 1.771 43 D HN 0.751 nan 8.370 nan 0.000 0.547 44 T N 0.048 114.606 114.554 0.005 0.000 3.155 44 T HA -0.036 4.315 4.350 0.000 0.000 0.264 44 T C 0.762 175.461 174.700 -0.002 0.000 1.160 44 T CA 0.116 62.216 62.100 0.000 0.000 1.075 44 T CB -0.035 68.820 68.868 -0.022 0.000 0.921 44 T HN 0.254 nan 8.240 nan 0.000 0.533 45 N N 1.678 120.378 118.700 0.000 0.000 2.501 45 N HA 0.210 4.950 4.740 0.000 0.000 0.245 45 N C -2.255 173.259 175.510 0.006 0.000 0.974 45 N CA -2.052 50.999 53.050 0.002 0.000 0.941 45 N CB 2.131 40.619 38.487 0.002 0.000 1.122 45 N HN -0.111 nan 8.380 nan 0.000 0.507 46 P HA -0.226 nan 4.420 nan 0.000 0.218 46 P C 0.729 178.031 177.300 0.003 0.000 1.165 46 P CA 1.744 64.846 63.100 0.003 0.000 0.922 46 P CB 0.391 32.092 31.700 0.001 0.000 0.794 47 E N -0.820 119.382 120.200 0.003 0.000 2.031 47 E HA -0.165 4.185 4.350 0.000 0.000 0.193 47 E C 2.167 178.770 176.600 0.006 0.000 0.994 47 E CA 1.322 57.724 56.400 0.003 0.000 0.800 47 E CB -0.648 29.054 29.700 0.004 0.000 0.752 47 E HN 0.168 nan 8.360 nan 0.000 0.447 48 A N 1.295 124.120 122.820 0.009 0.000 1.933 48 A HA -0.168 4.152 4.320 0.000 0.000 0.218 48 A C 2.154 179.746 177.584 0.013 0.000 1.175 48 A CA 0.999 53.043 52.037 0.012 0.000 0.628 48 A CB -0.523 18.485 19.000 0.014 0.000 0.814 48 A HN 0.202 nan 8.150 nan 0.000 0.444 49 L N -0.078 121.153 121.223 0.013 0.000 1.970 49 L HA -0.223 4.117 4.340 0.000 0.000 0.212 49 L C 2.440 179.315 176.870 0.008 0.000 1.071 49 L CA 2.555 57.405 54.840 0.017 0.000 0.751 49 L CB -1.153 40.917 42.059 0.018 0.000 0.889 49 L HN 0.520 nan 8.230 nan 0.000 0.432 50 Q N -0.802 118.999 119.800 0.002 0.000 2.135 50 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 50 Q C 2.223 178.223 176.000 -0.000 0.000 0.981 50 Q CA 1.746 57.547 55.803 -0.003 0.000 0.856 50 Q CB -0.391 28.343 28.738 -0.006 0.000 0.902 50 Q HN 0.717 nan 8.270 nan 0.000 0.425 51 A N 1.077 123.898 122.820 0.003 0.000 1.884 51 A HA -0.284 4.036 4.320 0.000 0.000 0.219 51 A C 2.255 179.842 177.584 0.006 0.000 1.197 51 A CA 2.127 54.166 52.037 0.004 0.000 0.637 51 A CB -1.008 17.996 19.000 0.007 0.000 0.827 51 A HN 0.459 nan 8.150 nan 0.000 0.450 52 A N 0.018 122.844 122.820 0.010 0.000 1.898 52 A HA -0.011 4.309 4.320 0.000 0.000 0.214 52 A C 1.903 179.495 177.584 0.014 0.000 1.183 52 A CA 1.812 53.858 52.037 0.014 0.000 0.622 52 A CB -0.553 18.461 19.000 0.022 0.000 0.824 52 A HN 0.748 nan 8.150 nan 0.000 0.444 53 E N 0.919 121.125 120.200 0.009 0.000 2.097 53 E HA -0.137 4.213 4.350 0.000 0.000 0.196 53 E C 1.759 178.360 176.600 0.001 0.000 1.000 53 E CA 2.045 58.446 56.400 0.003 0.000 0.804 53 E CB -0.658 29.036 29.700 -0.011 0.000 0.740 53 E HN 0.421 nan 8.360 nan 0.000 0.454 54 A N 0.712 123.531 122.820 -0.000 0.000 1.969 54 A HA 0.130 4.450 4.320 0.000 0.000 0.218 54 A C 2.429 180.013 177.584 0.001 0.000 1.169 54 A CA 1.885 53.922 52.037 -0.002 0.000 0.635 54 A CB -0.725 18.273 19.000 -0.002 0.000 0.810 54 A HN 0.501 nan 8.150 nan 0.000 0.445 55 A N -1.170 121.652 122.820 0.004 0.000 2.095 55 A HA 0.182 4.502 4.320 0.000 0.000 0.212 55 A C 2.129 179.716 177.584 0.006 0.000 1.162 55 A CA 1.802 53.841 52.037 0.003 0.000 0.753 55 A CB -0.399 18.603 19.000 0.004 0.000 0.840 55 A HN 0.661 nan 8.150 nan 0.000 0.468 56 T N -5.326 109.234 114.554 0.010 0.000 2.999 56 T HA 0.391 4.741 4.350 0.000 0.000 0.247 56 T C 1.364 176.074 174.700 0.017 0.000 1.012 56 T CA 1.106 63.216 62.100 0.016 0.000 1.048 56 T CB -0.266 68.617 68.868 0.026 0.000 1.020 56 T HN 1.607 nan 8.240 nan 0.000 0.478 57 G N 2.041 110.848 108.800 0.012 0.000 2.338 57 G HA2 0.107 4.067 3.960 0.000 0.000 0.296 57 G HA3 0.107 4.067 3.960 0.000 0.000 0.296 57 G C 0.131 175.042 174.900 0.017 0.000 1.040 57 G CA 0.062 45.168 45.100 0.009 0.000 1.004 57 G HN 1.188 nan 8.290 nan 0.000 0.509 58 A N -0.357 122.477 122.820 0.025 0.000 2.306 58 A HA 0.861 5.181 4.320 0.000 0.000 0.330 58 A C 0.666 178.269 177.584 0.032 0.000 1.146 58 A CA -0.359 51.706 52.037 0.046 0.000 0.827 58 A CB 0.700 19.741 19.000 0.069 0.000 1.178 58 A HN 0.812 nan 8.150 nan 0.000 0.490 59 R N 1.922 122.453 120.500 0.051 0.000 2.446 59 R HA 0.189 4.529 4.340 0.000 0.000 0.314 59 R C -2.369 173.898 176.300 -0.054 0.000 1.003 59 R CA -0.890 55.201 56.100 -0.015 0.000 1.018 59 R CB 0.259 30.576 30.300 0.027 0.000 0.945 59 R HN 0.463 nan 8.270 nan 0.000 0.419 60 P HA 0.184 nan 4.420 nan 0.000 0.292 60 P C -1.165 175.866 177.300 -0.447 0.000 1.287 60 P CA -0.021 62.980 63.100 -0.164 0.000 0.800 60 P CB 0.808 32.432 31.700 -0.127 0.000 0.945 61 F N 0.108 120.064 119.950 0.009 0.000 2.664 61 F HA 0.404 4.931 4.527 0.000 0.000 0.329 61 F C 1.423 177.225 175.800 0.003 0.000 1.090 61 F CA -0.616 57.388 58.000 0.007 0.000 0.978 61 F CB 1.707 40.713 39.000 0.010 0.000 1.378 61 F HN 0.243 nan 8.300 nan 0.000 0.495 62 S N -1.243 114.590 115.700 0.220 0.000 2.701 62 S HA 0.353 4.823 4.470 0.000 0.000 0.242 62 S C -0.284 174.370 174.600 0.089 0.000 1.025 62 S CA 0.203 58.468 58.200 0.109 0.000 1.016 62 S CB -0.116 63.122 63.200 0.064 0.000 0.977 62 S HN 0.745 nan 8.310 nan 0.000 0.546 63 S N 0.411 116.179 115.700 0.114 0.000 2.542 63 S HA 0.500 4.971 4.470 0.000 0.000 0.276 63 S C 0.114 174.723 174.600 0.015 0.000 1.148 63 S CA -0.761 57.471 58.200 0.053 0.000 0.886 63 S CB 1.082 64.307 63.200 0.041 0.000 1.109 63 S HN 0.238 nan 8.310 nan 0.000 0.458 64 L N 3.393 124.609 121.223 -0.011 0.000 2.079 64 L HA -0.007 4.333 4.340 0.000 0.000 0.210 64 L C 2.595 179.416 176.870 -0.082 0.000 1.081 64 L CA 3.005 57.815 54.840 -0.051 0.000 0.752 64 L CB -1.137 40.910 42.059 -0.020 0.000 0.896 64 L HN 1.053 nan 8.230 nan 0.000 0.433 65 S N -1.283 114.392 115.700 -0.042 0.000 2.370 65 S HA -0.218 4.252 4.470 0.000 0.000 0.226 65 S C 1.710 176.273 174.600 -0.062 0.000 1.033 65 S CA 1.185 59.361 58.200 -0.040 0.000 1.011 65 S CB -0.834 62.360 63.200 -0.010 0.000 0.852 65 S HN 0.546 nan 8.310 nan 0.000 0.457 66 D N 1.650 122.024 120.400 -0.044 0.000 2.137 66 D HA -0.163 4.477 4.640 0.000 0.000 0.193 66 D C 1.954 178.062 176.300 -0.319 0.000 0.993 66 D CA 1.765 55.744 54.000 -0.034 0.000 0.846 66 D CB -0.706 40.203 40.800 0.182 0.000 0.990 66 D HN 0.459 nan 8.370 nan 0.000 0.448 67 M N -0.064 119.074 119.600 -0.770 0.000 2.192 67 M HA -0.233 4.247 4.480 0.000 0.000 0.256 67 M C 1.846 177.804 176.300 -0.568 0.000 1.076 67 M CA 1.441 55.938 55.300 -1.338 0.000 1.075 67 M CB -0.015 32.053 32.600 -0.888 0.000 1.368 67 M HN 0.031 nan 8.290 nan 0.000 0.406 68 L N -1.017 120.021 121.223 -0.308 0.000 2.162 68 L HA -0.023 4.317 4.340 0.000 0.000 0.205 68 L C 2.632 179.434 176.870 -0.113 0.000 1.086 68 L CA 0.723 55.463 54.840 -0.166 0.000 0.778 68 L CB -0.666 41.332 42.059 -0.102 0.000 0.928 68 L HN 0.372 nan 8.230 nan 0.000 0.446 69 A N -0.399 122.364 122.820 -0.095 0.000 1.855 69 A HA -0.181 4.139 4.320 0.000 0.000 0.213 69 A C 2.175 179.745 177.584 -0.022 0.000 1.195 69 A CA 1.135 53.148 52.037 -0.040 0.000 0.610 69 A CB -0.369 18.623 19.000 -0.013 0.000 0.837 69 A HN 0.374 nan 8.150 nan 0.000 0.444 70 Q N -0.346 119.446 119.800 -0.013 0.000 2.123 70 Q HA 0.079 4.419 4.340 0.000 0.000 0.199 70 Q C 1.282 177.322 176.000 0.066 0.000 0.966 70 Q CA 0.584 56.431 55.803 0.074 0.000 0.845 70 Q CB -0.191 28.700 28.738 0.256 0.000 0.907 70 Q HN 0.625 nan 8.270 nan 0.000 0.439 71 G N 0.648 109.412 108.800 -0.061 0.000 2.557 71 G HA2 0.197 4.157 3.960 0.000 0.000 0.292 71 G HA3 0.197 4.157 3.960 0.000 0.000 0.292 71 G C -0.034 174.858 174.900 -0.012 0.000 1.237 71 G CA -0.260 44.830 45.100 -0.018 0.000 0.978 71 G HN 0.444 nan 8.290 nan 0.000 0.498 72 N N -2.015 116.693 118.700 0.014 0.000 2.118 72 N HA 0.369 5.109 4.740 0.000 0.000 0.226 72 N C 0.648 176.163 175.510 0.008 0.000 1.305 72 N CA 0.231 53.288 53.050 0.010 0.000 0.890 72 N CB 0.787 39.288 38.487 0.024 0.000 1.118 72 N HN 0.628 nan 8.380 nan 0.000 0.511 73 A N 0.561 123.389 122.820 0.013 0.000 2.555 73 A HA 0.028 4.348 4.320 0.000 0.000 0.233 73 A C 0.639 178.231 177.584 0.015 0.000 1.060 73 A CA 0.217 52.268 52.037 0.024 0.000 0.759 73 A CB 0.214 19.250 19.000 0.059 0.000 0.995 73 A HN 0.391 nan 8.150 nan 0.000 0.506 74 D N 0.731 121.131 120.400 0.000 0.000 2.120 74 D HA 0.154 4.794 4.640 0.000 0.000 0.202 74 D C 0.781 177.149 176.300 0.113 0.000 0.972 74 D CA 1.985 56.003 54.000 0.029 0.000 0.837 74 D CB 0.033 40.814 40.800 -0.032 0.000 0.989 74 D HN 0.694 nan 8.370 nan 0.000 0.469 75 A N 0.466 123.359 122.820 0.121 0.000 2.393 75 A HA 0.607 4.927 4.320 0.000 0.000 0.306 75 A C -0.973 176.805 177.584 0.324 0.000 1.050 75 A CA -0.523 51.684 52.037 0.284 0.000 0.724 75 A CB 1.336 20.570 19.000 0.390 0.000 1.248 75 A HN 0.069 nan 8.150 nan 0.000 0.424 76 L N 2.318 123.686 121.223 0.241 0.000 2.295 76 L HA 0.504 4.845 4.340 0.000 0.000 0.285 76 L C -0.571 176.387 176.870 0.147 0.000 1.035 76 L CA -0.843 54.099 54.840 0.170 0.000 0.806 76 L CB 1.880 43.987 42.059 0.081 0.000 1.214 76 L HN 0.449 nan 8.230 nan 0.000 0.426 77 V N 5.170 125.143 119.914 0.098 0.000 2.364 77 V HA 0.264 4.384 4.120 0.000 0.000 0.272 77 V C 0.214 176.252 176.094 -0.094 0.000 1.036 77 V CA -0.445 61.851 62.300 -0.008 0.000 0.880 77 V CB 1.411 33.211 31.823 -0.038 0.000 0.991 77 V HN 0.480 nan 8.190 nan 0.000 0.460 78 L N 5.198 126.331 121.223 -0.150 0.000 2.282 78 L HA 0.522 4.862 4.340 0.000 0.000 0.287 78 L C 0.755 177.470 176.870 -0.260 0.000 1.075 78 L CA -0.132 54.592 54.840 -0.193 0.000 0.839 78 L CB 0.801 42.703 42.059 -0.262 0.000 1.219 78 L HN 0.723 nan 8.230 nan 0.000 0.434 79 A N 2.370 125.098 122.820 -0.154 0.000 3.041 79 A HA 0.446 4.766 4.320 0.000 0.000 0.307 79 A C 0.518 178.100 177.584 -0.004 0.000 1.116 79 A CA -0.407 51.573 52.037 -0.096 0.000 1.001 79 A CB -0.121 18.767 19.000 -0.186 0.000 1.112 79 A HN 0.633 nan 8.150 nan 0.000 0.556 80 T N -2.738 111.856 114.554 0.068 0.000 2.938 80 T HA 0.663 5.013 4.350 0.000 0.000 0.285 80 T C -3.087 171.405 174.700 -0.347 0.000 1.028 80 T CA -2.456 59.574 62.100 -0.117 0.000 1.005 80 T CB 0.816 69.640 68.868 -0.073 0.000 1.157 80 T HN 0.009 nan 8.240 nan 0.000 0.550 81 P HA 0.063 nan 4.420 nan 0.000 0.263 81 P C 0.745 177.589 177.300 -0.760 0.000 1.168 81 P CA 0.267 62.530 63.100 -1.395 0.000 0.759 81 P CB 0.221 31.082 31.700 -1.397 0.000 0.782 82 S N 2.802 118.108 115.700 -0.656 0.000 2.387 82 S HA -0.149 4.321 4.470 0.000 0.000 0.230 82 S C 2.121 176.485 174.600 -0.392 0.000 1.035 82 S CA 1.728 59.475 58.200 -0.756 0.000 1.014 82 S CB -0.922 62.181 63.200 -0.161 0.000 0.836 82 S HN 0.746 nan 8.310 nan 0.000 0.466 83 G N 0.888 109.725 108.800 0.061 0.000 2.559 83 G HA2 0.009 3.969 3.960 0.000 0.000 0.216 83 G HA3 0.009 3.969 3.960 0.000 0.000 0.216 83 G C 1.144 176.300 174.900 0.427 0.000 1.126 83 G CA 0.186 45.460 45.100 0.290 0.000 0.778 83 G HN 0.454 nan 8.290 nan 0.000 0.543 84 L N -0.841 120.546 121.223 0.274 0.000 2.341 84 L HA 0.098 4.438 4.340 0.000 0.000 0.214 84 L C 2.404 179.426 176.870 0.254 0.000 1.115 84 L CA 0.303 55.315 54.840 0.287 0.000 0.820 84 L CB -0.432 41.678 42.059 0.085 0.000 0.944 84 L HN 0.309 nan 8.230 nan 0.000 0.452 85 H N 0.341 119.448 119.070 0.063 0.000 2.319 85 H HA -0.144 4.412 4.556 0.000 0.000 0.297 85 H C -0.513 174.774 175.328 -0.068 0.000 1.097 85 H CA 1.356 57.400 56.048 -0.007 0.000 1.285 85 H CB -0.909 28.841 29.762 -0.019 0.000 1.368 85 H HN 0.313 nan 8.280 nan 0.000 0.495 86 P HA -0.190 nan 4.420 nan 0.000 0.215 86 P C 0.858 177.940 177.300 -0.363 0.000 1.157 86 P CA 1.423 64.320 63.100 -0.339 0.000 0.859 86 P CB -0.382 30.915 31.700 -0.672 0.000 0.786 87 W N 0.646 121.987 121.300 0.069 0.000 2.381 87 W HA -0.050 4.610 4.660 0.000 0.000 0.301 87 W C 2.730 179.273 176.519 0.040 0.000 1.205 87 W CA 0.556 57.931 57.345 0.050 0.000 1.285 87 W CB -1.355 28.145 29.460 0.067 0.000 1.133 87 W HN 0.022 nan 8.180 nan 0.000 0.521 88 Q N 0.166 120.101 119.800 0.225 0.000 2.170 88 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 88 Q C 2.404 178.444 176.000 0.068 0.000 0.976 88 Q CA 1.546 57.427 55.803 0.129 0.000 0.858 88 Q CB -0.495 28.305 28.738 0.103 0.000 0.907 88 Q HN 0.368 nan 8.270 nan 0.000 0.433 89 A N 0.809 123.648 122.820 0.031 0.000 1.872 89 A HA -0.117 4.203 4.320 0.000 0.000 0.214 89 A C 1.999 179.580 177.584 -0.006 0.000 1.187 89 A CA 0.807 52.841 52.037 -0.005 0.000 0.614 89 A CB -0.481 18.494 19.000 -0.042 0.000 0.826 89 A HN 0.272 nan 8.150 nan 0.000 0.442 90 I N -0.186 120.380 120.570 -0.008 0.000 2.335 90 I HA -0.284 3.886 4.170 0.000 0.000 0.251 90 I C 2.521 178.664 176.117 0.044 0.000 1.129 90 I CA 1.909 63.217 61.300 0.014 0.000 1.402 90 I CB -0.109 37.922 38.000 0.051 0.000 1.069 90 I HN 0.591 nan 8.210 nan 0.000 0.424 91 E N 0.617 120.856 120.200 0.065 0.000 2.122 91 E HA -0.119 4.231 4.350 0.000 0.000 0.190 91 E C 2.283 178.893 176.600 0.017 0.000 0.977 91 E CA 0.808 57.239 56.400 0.051 0.000 0.820 91 E CB 0.233 29.974 29.700 0.068 0.000 0.770 91 E HN 0.257 nan 8.360 nan 0.000 0.462 92 V N 1.589 121.511 119.914 0.013 0.000 2.392 92 V HA -0.255 3.865 4.120 0.000 0.000 0.249 92 V C 2.486 178.568 176.094 -0.020 0.000 1.059 92 V CA 1.881 64.178 62.300 -0.004 0.000 1.051 92 V CB -0.729 31.099 31.823 0.008 0.000 0.658 92 V HN 0.429 nan 8.190 nan 0.000 0.455 93 A N -1.030 121.779 122.820 -0.018 0.000 1.968 93 A HA -0.188 4.132 4.320 0.000 0.000 0.217 93 A C 2.162 179.726 177.584 -0.034 0.000 1.169 93 A CA 1.279 53.295 52.037 -0.035 0.000 0.638 93 A CB -0.357 18.623 19.000 -0.034 0.000 0.812 93 A HN 0.593 nan 8.150 nan 0.000 0.446 94 Q N -0.758 119.032 119.800 -0.017 0.000 2.297 94 Q HA 0.056 4.396 4.340 0.000 0.000 0.204 94 Q C 1.859 177.846 176.000 -0.023 0.000 0.962 94 Q CA 0.991 56.786 55.803 -0.014 0.000 0.879 94 Q CB -0.207 28.533 28.738 0.002 0.000 0.947 94 Q HN 0.649 nan 8.270 nan 0.000 0.462 95 A N -0.147 122.657 122.820 -0.028 0.000 2.278 95 A HA 0.338 4.658 4.320 0.000 0.000 0.212 95 A C 1.323 178.876 177.584 -0.053 0.000 1.213 95 A CA 0.549 52.565 52.037 -0.036 0.000 0.840 95 A CB -0.302 18.677 19.000 -0.036 0.000 0.866 95 A HN 0.390 nan 8.150 nan 0.000 0.489 96 G N -0.059 108.701 108.800 -0.066 0.000 2.198 96 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 96 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 96 G C 0.154 174.959 174.900 -0.159 0.000 1.025 96 G CA 0.491 45.529 45.100 -0.102 0.000 0.769 96 G HN 0.568 nan 8.290 nan 0.000 0.507 97 R N -0.445 119.970 120.500 -0.141 0.000 2.875 97 R HA 0.584 4.924 4.340 0.000 0.000 0.251 97 R C 0.222 176.398 176.300 -0.207 0.000 1.123 97 R CA -1.057 54.925 56.100 -0.196 0.000 1.064 97 R CB 0.262 30.524 30.300 -0.063 0.000 1.205 97 R HN 0.344 nan 8.270 nan 0.000 0.503 98 H N -0.253 118.854 119.070 0.062 0.000 2.690 98 H HA 0.281 4.837 4.556 0.000 0.000 0.365 98 H C -0.207 175.209 175.328 0.146 0.000 1.142 98 H CA -0.114 55.999 56.048 0.109 0.000 1.417 98 H CB 0.953 30.828 29.762 0.188 0.000 1.446 98 H HN 0.040 nan 8.280 nan 0.000 0.599 99 V N 2.953 123.047 119.914 0.300 0.000 2.531 99 V HA 0.135 4.255 4.120 0.000 0.000 0.301 99 V C -0.123 176.158 176.094 0.313 0.000 1.034 99 V CA -0.780 61.648 62.300 0.213 0.000 0.865 99 V CB 2.049 33.926 31.823 0.091 0.000 0.995 99 V HN 0.430 nan 8.190 nan 0.000 0.424 100 V N 3.770 123.828 119.914 0.241 0.000 2.294 100 V HA 0.369 4.489 4.120 0.000 0.000 0.272 100 V C 0.416 176.522 176.094 0.020 0.000 1.027 100 V CA -0.102 62.310 62.300 0.186 0.000 0.823 100 V CB 1.526 33.384 31.823 0.057 0.000 1.030 100 V HN 0.869 nan 8.190 nan 0.000 0.457 101 S N 4.249 119.944 115.700 -0.008 0.000 2.499 101 S HA 0.353 4.823 4.470 0.000 0.000 0.279 101 S C 0.094 174.576 174.600 -0.197 0.000 1.219 101 S CA -0.591 57.496 58.200 -0.188 0.000 1.062 101 S CB 0.705 63.816 63.200 -0.149 0.000 0.978 101 S HN 0.718 nan 8.310 nan 0.000 0.489 102 E N 2.304 122.308 120.200 -0.326 0.000 2.409 102 E HA 0.132 4.482 4.350 0.000 0.000 0.257 102 E C -0.030 176.592 176.600 0.036 0.000 1.150 102 E CA -0.203 56.139 56.400 -0.096 0.000 0.942 102 E CB 0.527 30.236 29.700 0.016 0.000 0.979 102 E HN 0.648 nan 8.360 nan 0.000 0.447 103 K N 1.351 121.803 120.400 0.086 0.000 2.126 103 K HA 0.386 4.706 4.320 0.000 0.000 0.257 103 K C -2.452 174.255 176.600 0.178 0.000 1.007 103 K CA -1.681 54.656 56.287 0.084 0.000 0.928 103 K CB -0.532 31.940 32.500 -0.048 0.000 1.013 103 K HN 0.089 nan 8.250 nan 0.000 0.473 104 P HA 0.110 nan 4.420 nan 0.000 0.276 104 P C 0.339 177.756 177.300 0.194 0.000 1.252 104 P CA -0.588 62.576 63.100 0.107 0.000 0.802 104 P CB 0.748 32.502 31.700 0.089 0.000 1.035 105 M N -0.608 119.074 119.600 0.138 0.000 2.419 105 M HA 0.341 4.821 4.480 0.000 0.000 0.264 105 M C 0.444 176.825 176.300 0.134 0.000 1.082 105 M CA 0.978 56.369 55.300 0.151 0.000 1.119 105 M CB -0.057 32.572 32.600 0.049 0.000 1.398 105 M HN 0.240 nan 8.290 nan 0.000 0.453 106 A N 0.469 123.339 122.820 0.084 0.000 2.609 106 A HA 0.557 4.877 4.320 0.000 0.000 0.291 106 A C 0.459 178.086 177.584 0.073 0.000 1.096 106 A CA -0.112 51.947 52.037 0.038 0.000 0.684 106 A CB 0.760 19.736 19.000 -0.039 0.000 1.282 106 A HN 0.348 nan 8.150 nan 0.000 0.412 107 T N -1.849 112.755 114.554 0.083 0.000 3.044 107 T HA 0.293 4.643 4.350 0.000 0.000 0.250 107 T C 0.640 175.426 174.700 0.143 0.000 1.081 107 T CA 0.392 62.576 62.100 0.139 0.000 1.040 107 T CB -0.107 68.865 68.868 0.173 0.000 0.962 107 T HN 0.562 nan 8.240 nan 0.000 0.506 108 R N -0.090 120.472 120.500 0.103 0.000 2.599 108 R HA 0.354 4.694 4.340 0.000 0.000 0.295 108 R C 0.331 176.708 176.300 0.128 0.000 0.963 108 R CA -0.930 55.239 56.100 0.115 0.000 0.883 108 R CB 1.429 31.781 30.300 0.087 0.000 1.171 108 R HN 0.305 nan 8.270 nan 0.000 0.450 109 W N 4.158 125.444 121.300 -0.023 0.000 2.379 109 W HA -0.152 4.508 4.660 0.000 0.000 0.307 109 W C 0.845 177.338 176.519 -0.044 0.000 1.200 109 W CA 1.373 58.695 57.345 -0.038 0.000 1.297 109 W CB 0.300 29.735 29.460 -0.041 0.000 1.140 109 W HN 0.658 nan 8.180 nan 0.000 0.507 110 E N 0.986 121.103 120.200 -0.137 0.000 2.065 110 E HA -0.262 4.088 4.350 0.000 0.000 0.201 110 E C 1.522 177.967 176.600 -0.258 0.000 1.016 110 E CA 2.212 58.474 56.400 -0.230 0.000 0.818 110 E CB -0.697 28.976 29.700 -0.045 0.000 0.749 110 E HN 0.340 nan 8.360 nan 0.000 0.453 111 D N -0.331 119.956 120.400 -0.188 0.000 2.149 111 D HA -0.135 4.505 4.640 0.000 0.000 0.198 111 D C 1.909 177.981 176.300 -0.380 0.000 0.990 111 D CA 1.339 55.126 54.000 -0.356 0.000 0.839 111 D CB -0.731 39.844 40.800 -0.374 0.000 0.948 111 D HN 0.314 nan 8.370 nan 0.000 0.460 112 G N 1.078 109.699 108.800 -0.299 0.000 2.433 112 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 112 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 112 G C 1.590 176.269 174.900 -0.368 0.000 1.186 112 G CA 0.759 45.691 45.100 -0.280 0.000 0.779 112 G HN 0.252 nan 8.290 nan 0.000 0.543 113 K N 0.027 120.097 120.400 -0.550 0.000 2.020 113 K HA -0.149 4.171 4.320 0.000 0.000 0.212 113 K C 2.571 178.983 176.600 -0.314 0.000 1.050 113 K CA 1.419 57.414 56.287 -0.487 0.000 0.929 113 K CB -0.201 31.938 32.500 -0.602 0.000 0.714 113 K HN 0.219 nan 8.250 nan 0.000 0.443 114 R N 1.277 121.594 120.500 -0.304 0.000 2.105 114 R HA -0.142 4.198 4.340 0.000 0.000 0.239 114 R C 2.212 178.374 176.300 -0.231 0.000 1.135 114 R CA 1.702 57.660 56.100 -0.238 0.000 0.967 114 R CB -0.187 29.976 30.300 -0.229 0.000 0.861 114 R HN 0.148 nan 8.270 nan 0.000 0.442 115 M N -0.572 118.862 119.600 -0.276 0.000 2.213 115 M HA -0.127 4.353 4.480 0.000 0.000 0.263 115 M C 2.069 178.278 176.300 -0.151 0.000 1.062 115 M CA 1.250 56.422 55.300 -0.212 0.000 1.105 115 M CB -0.104 32.375 32.600 -0.201 0.000 1.385 115 M HN -0.020 nan 8.290 nan 0.000 0.417 116 V N 0.676 120.495 119.914 -0.159 0.000 2.407 116 V HA -0.173 3.947 4.120 0.000 0.000 0.245 116 V C 2.624 178.654 176.094 -0.107 0.000 1.041 116 V CA 1.454 63.679 62.300 -0.125 0.000 1.040 116 V CB -0.725 31.020 31.823 -0.129 0.000 0.671 116 V HN 0.441 nan 8.190 nan 0.000 0.455 117 K N 1.621 121.951 120.400 -0.117 0.000 2.103 117 K HA -0.157 4.163 4.320 0.000 0.000 0.207 117 K C 1.995 178.552 176.600 -0.073 0.000 1.048 117 K CA 2.145 58.378 56.287 -0.090 0.000 0.930 117 K CB -0.519 31.924 32.500 -0.095 0.000 0.716 117 K HN 0.395 nan 8.250 nan 0.000 0.444 118 A N 0.699 123.472 122.820 -0.077 0.000 1.897 118 A HA -0.114 4.206 4.320 0.000 0.000 0.215 118 A C 2.655 180.207 177.584 -0.053 0.000 1.181 118 A CA 1.456 53.459 52.037 -0.057 0.000 0.620 118 A CB -0.927 18.041 19.000 -0.053 0.000 0.821 118 A HN 0.518 nan 8.150 nan 0.000 0.443 119 C N -0.307 118.956 119.300 -0.062 0.000 2.432 119 C HA -0.046 4.414 4.460 0.000 0.000 0.280 119 C C 2.248 177.207 174.990 -0.052 0.000 1.353 119 C CA 0.693 59.678 59.018 -0.055 0.000 1.766 119 C CB -1.182 26.523 27.740 -0.059 0.000 1.924 119 C HN 0.568 nan 8.230 nan 0.000 0.509 120 D N 1.084 121.450 120.400 -0.056 0.000 2.087 120 D HA -0.126 4.514 4.640 0.000 0.000 0.192 120 D C 2.101 178.377 176.300 -0.040 0.000 0.993 120 D CA 1.284 55.255 54.000 -0.049 0.000 0.828 120 D CB -0.490 40.279 40.800 -0.051 0.000 0.968 120 D HN 0.552 nan 8.370 nan 0.000 0.448 121 E N -0.142 120.034 120.200 -0.039 0.000 2.209 121 E HA -0.103 4.247 4.350 0.000 0.000 0.196 121 E C 1.462 178.044 176.600 -0.030 0.000 0.993 121 E CA 0.943 57.324 56.400 -0.031 0.000 0.819 121 E CB 0.029 29.711 29.700 -0.029 0.000 0.745 121 E HN 0.183 nan 8.360 nan 0.000 0.477 122 A N -0.353 122.445 122.820 -0.036 0.000 2.348 122 A HA 0.361 4.681 4.320 0.000 0.000 0.224 122 A C 1.524 179.081 177.584 -0.045 0.000 1.227 122 A CA 0.590 52.602 52.037 -0.040 0.000 0.885 122 A CB 0.206 19.179 19.000 -0.046 0.000 0.933 122 A HN 0.271 nan 8.150 nan 0.000 0.506 123 G N -0.818 107.960 108.800 -0.036 0.000 2.143 123 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 123 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 123 G C 0.105 174.996 174.900 -0.015 0.000 0.991 123 G CA 0.297 45.382 45.100 -0.025 0.000 0.689 123 G HN 0.904 nan 8.290 nan 0.000 0.522 124 V N -0.179 119.717 119.914 -0.031 0.000 2.532 124 V HA 0.637 4.757 4.120 0.000 0.000 0.295 124 V C 1.123 177.275 176.094 0.096 0.000 1.041 124 V CA -1.290 61.007 62.300 -0.004 0.000 0.926 124 V CB 1.580 33.350 31.823 -0.087 0.000 0.992 124 V HN 0.347 nan 8.190 nan 0.000 0.457 125 R N 2.375 123.070 120.500 0.324 0.000 2.585 125 R HA 0.260 4.600 4.340 0.000 0.000 0.275 125 R C -0.633 175.585 176.300 -0.136 0.000 1.018 125 R CA 0.011 56.056 56.100 -0.092 0.000 1.072 125 R CB 0.002 30.069 30.300 -0.388 0.000 0.953 125 R HN 0.578 nan 8.270 nan 0.000 0.419 126 L N 5.087 126.126 121.223 -0.305 0.000 2.342 126 L HA 0.508 4.848 4.340 0.000 0.000 0.276 126 L C -1.576 175.132 176.870 -0.270 0.000 0.997 126 L CA -0.193 54.533 54.840 -0.190 0.000 0.838 126 L CB 0.662 42.658 42.059 -0.104 0.000 1.224 126 L HN 0.447 nan 8.230 nan 0.000 0.416 127 F N 4.173 124.134 119.950 0.019 0.000 2.422 127 F HA 0.715 5.242 4.527 0.000 0.000 0.333 127 F C 0.135 175.954 175.800 0.032 0.000 1.095 127 F CA -0.765 57.252 58.000 0.028 0.000 1.038 127 F CB 1.998 41.023 39.000 0.042 0.000 1.156 127 F HN 0.149 nan 8.300 nan 0.000 0.483 128 V N 3.203 123.261 119.914 0.241 0.000 2.495 128 V HA 0.332 4.452 4.120 0.000 0.000 0.298 128 V C -0.476 175.659 176.094 0.068 0.000 1.031 128 V CA -0.998 61.370 62.300 0.113 0.000 0.871 128 V CB 1.849 33.705 31.823 0.055 0.000 0.988 128 V HN 0.480 nan 8.190 nan 0.000 0.432 129 V N 5.732 125.556 119.914 -0.151 0.000 2.387 129 V HA 0.262 4.382 4.120 0.000 0.000 0.260 129 V C 0.540 176.440 176.094 -0.323 0.000 1.054 129 V CA -0.078 61.860 62.300 -0.603 0.000 0.967 129 V CB 0.550 32.011 31.823 -0.603 0.000 1.036 129 V HN 0.821 nan 8.190 nan 0.000 0.481 130 K N 4.958 125.202 120.400 -0.261 0.000 3.022 130 K HA 0.171 4.491 4.320 0.000 0.000 0.178 130 K C 1.084 177.603 176.600 -0.135 0.000 1.089 130 K CA -0.313 55.948 56.287 -0.044 0.000 0.916 130 K CB 0.924 33.408 32.500 -0.026 0.000 1.159 130 K HN 0.696 nan 8.250 nan 0.000 0.592 131 Q N 0.000 119.623 119.800 -0.296 0.000 2.541 131 Q HA -0.133 4.207 4.340 0.000 0.000 0.215 131 Q C 0.311 176.173 176.000 -0.231 0.000 0.977 131 Q CA 1.431 57.086 55.803 -0.246 0.000 0.934 131 Q CB 0.006 28.477 28.738 -0.446 0.000 0.988 131 Q HN 0.215 nan 8.270 nan 0.000 0.521 132 N N 1.085 119.571 118.700 -0.357 0.000 2.376 132 N HA 0.037 4.777 4.740 0.000 0.000 0.177 132 N C 1.430 176.813 175.510 -0.212 0.000 1.024 132 N CA 0.454 53.305 53.050 -0.331 0.000 0.893 132 N CB 0.030 38.208 38.487 -0.515 0.000 0.980 132 N HN 0.269 nan 8.380 nan 0.000 0.439 133 R N 0.147 120.456 120.500 -0.319 0.000 2.139 133 R HA -0.029 4.311 4.340 0.000 0.000 0.243 133 R C 0.955 177.193 176.300 -0.103 0.000 1.145 133 R CA 0.928 56.719 56.100 -0.515 0.000 0.976 133 R CB -0.051 29.710 30.300 -0.899 0.000 0.866 133 R HN 0.158 nan 8.270 nan 0.000 0.449 134 R N 0.728 121.193 120.500 -0.059 0.000 2.310 134 R HA 0.114 4.454 4.340 0.000 0.000 0.202 134 R C 0.267 176.597 176.300 0.050 0.000 0.933 134 R CA -0.067 56.051 56.100 0.030 0.000 1.054 134 R CB -0.581 29.728 30.300 0.015 0.000 0.985 134 R HN 0.383 nan 8.270 nan 0.000 0.489 135 N N 0.262 118.985 118.700 0.037 0.000 2.344 135 N HA -0.034 4.706 4.740 0.000 0.000 0.236 135 N C 0.944 176.502 175.510 0.080 0.000 1.279 135 N CA 0.279 53.357 53.050 0.047 0.000 0.882 135 N CB 0.744 39.252 38.487 0.035 0.000 1.110 135 N HN 0.042 nan 8.380 nan 0.000 0.436 136 A N 1.116 123.972 122.820 0.059 0.000 1.874 136 A HA -0.135 4.185 4.320 0.000 0.000 0.214 136 A C 2.262 179.881 177.584 0.058 0.000 1.189 136 A CA 1.792 53.859 52.037 0.049 0.000 0.615 136 A CB -1.007 18.007 19.000 0.023 0.000 0.830 136 A HN 0.863 nan 8.150 nan 0.000 0.443 137 T N -0.717 113.874 114.554 0.062 0.000 2.643 137 T HA -0.141 4.209 4.350 0.000 0.000 0.264 137 T C 1.873 176.655 174.700 0.137 0.000 1.045 137 T CA 1.584 63.731 62.100 0.079 0.000 1.155 137 T CB -0.843 68.076 68.868 0.084 0.000 0.863 137 T HN 0.256 nan 8.240 nan 0.000 0.420 138 L N 0.601 121.918 121.223 0.157 0.000 2.081 138 L HA -0.139 4.201 4.340 0.000 0.000 0.212 138 L C 3.389 180.387 176.870 0.213 0.000 1.080 138 L CA 1.458 56.423 54.840 0.209 0.000 0.754 138 L CB -0.736 41.502 42.059 0.298 0.000 0.893 138 L HN 0.305 nan 8.230 nan 0.000 0.433 139 Q N -0.004 119.924 119.800 0.212 0.000 2.119 139 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 139 Q C 2.386 178.466 176.000 0.132 0.000 0.972 139 Q CA 1.377 57.300 55.803 0.202 0.000 0.847 139 Q CB -0.174 28.662 28.738 0.163 0.000 0.903 139 Q HN 0.551 nan 8.270 nan 0.000 0.433 140 L N -0.446 120.852 121.223 0.125 0.000 2.083 140 L HA -0.167 4.173 4.340 0.000 0.000 0.209 140 L C 2.409 179.459 176.870 0.300 0.000 1.083 140 L CA 0.717 55.645 54.840 0.147 0.000 0.752 140 L CB -0.491 41.583 42.059 0.025 0.000 0.899 140 L HN 0.006 nan 8.230 nan 0.000 0.433 141 V N 0.020 120.113 119.914 0.299 0.000 2.307 141 V HA -0.279 3.841 4.120 0.000 0.000 0.245 141 V C 2.554 178.709 176.094 0.101 0.000 1.045 141 V CA 1.962 64.438 62.300 0.293 0.000 1.024 141 V CB -0.514 31.427 31.823 0.198 0.000 0.651 141 V HN 0.394 nan 8.190 nan 0.000 0.449 142 K N 0.924 121.287 120.400 -0.061 0.000 2.044 142 K HA -0.229 4.091 4.320 0.000 0.000 0.210 142 K C 2.052 178.602 176.600 -0.085 0.000 1.049 142 K CA 1.814 57.955 56.287 -0.244 0.000 0.927 142 K CB -0.391 31.841 32.500 -0.446 0.000 0.713 142 K HN 0.380 nan 8.250 nan 0.000 0.443 143 K N -0.017 120.385 120.400 0.003 0.000 2.000 143 K HA -0.217 4.104 4.320 0.000 0.000 0.218 143 K C 2.207 178.809 176.600 0.004 0.000 1.053 143 K CA 1.696 57.993 56.287 0.017 0.000 0.946 143 K CB -0.579 31.947 32.500 0.043 0.000 0.723 143 K HN 0.311 nan 8.250 nan 0.000 0.446 144 A N 1.528 124.373 122.820 0.040 0.000 1.915 144 A HA -0.241 4.079 4.320 0.000 0.000 0.220 144 A C 2.207 179.803 177.584 0.020 0.000 1.198 144 A CA 1.917 53.920 52.037 -0.057 0.000 0.647 144 A CB -0.831 18.113 19.000 -0.095 0.000 0.825 144 A HN 0.276 nan 8.150 nan 0.000 0.456 145 I N -0.918 119.722 120.570 0.116 0.000 2.179 145 I HA -0.253 3.917 4.170 0.000 0.000 0.242 145 I C 2.532 178.646 176.117 -0.004 0.000 1.088 145 I CA 1.715 63.074 61.300 0.099 0.000 1.357 145 I CB -0.404 37.571 38.000 -0.041 0.000 1.051 145 I HN 0.419 nan 8.210 nan 0.000 0.409 146 E N 0.241 120.419 120.200 -0.037 0.000 2.118 146 E HA -0.286 4.064 4.350 0.000 0.000 0.195 146 E C 2.177 178.756 176.600 -0.035 0.000 0.992 146 E CA 1.096 57.471 56.400 -0.041 0.000 0.804 146 E CB -0.049 29.630 29.700 -0.036 0.000 0.741 146 E HN 0.507 nan 8.360 nan 0.000 0.458 147 Q N -1.107 118.667 119.800 -0.044 0.000 2.297 147 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 147 Q C 0.993 176.956 176.000 -0.061 0.000 0.962 147 Q CA 0.749 56.516 55.803 -0.060 0.000 0.879 147 Q CB 0.424 29.106 28.738 -0.093 0.000 0.947 147 Q HN 0.431 nan 8.270 nan 0.000 0.462 148 G N 0.463 109.233 108.800 -0.049 0.000 2.131 148 G HA2 -0.284 3.676 3.960 0.000 0.000 0.223 148 G HA3 -0.284 3.676 3.960 0.000 0.000 0.223 148 G C 0.512 175.378 174.900 -0.057 0.000 0.990 148 G CA 0.215 45.289 45.100 -0.043 0.000 0.671 148 G HN 0.274 nan 8.290 nan 0.000 0.521 149 R N -1.028 119.406 120.500 -0.109 0.000 2.241 149 R HA 0.100 4.440 4.340 0.000 0.000 0.224 149 R C 1.714 177.953 176.300 -0.101 0.000 1.101 149 R CA 1.143 57.112 56.100 -0.217 0.000 0.995 149 R CB -0.218 29.712 30.300 -0.617 0.000 0.870 149 R HN 0.469 nan 8.270 nan 0.000 0.463 150 F N 0.061 120.006 119.950 -0.008 0.000 2.743 150 F HA 0.162 4.689 4.527 0.000 0.000 0.297 150 F C 1.882 177.587 175.800 -0.159 0.000 1.131 150 F CA 0.706 58.664 58.000 -0.070 0.000 1.426 150 F CB 0.025 38.917 39.000 -0.181 0.000 1.116 150 F HN 0.158 nan 8.300 nan 0.000 0.583 151 G N 0.710 109.511 108.800 0.002 0.000 2.566 151 G HA2 -0.358 3.602 3.960 0.000 0.000 0.280 151 G HA3 -0.358 3.602 3.960 0.000 0.000 0.280 151 G C 0.136 174.935 174.900 -0.169 0.000 1.225 151 G CA -0.213 44.843 45.100 -0.074 0.000 0.966 151 G HN 0.320 nan 8.290 nan 0.000 0.560 152 R N -0.201 120.141 120.500 -0.264 0.000 2.438 152 R HA 0.492 4.832 4.340 0.000 0.000 0.287 152 R C 0.474 176.329 176.300 -0.742 0.000 1.077 152 R CA -0.306 55.544 56.100 -0.418 0.000 1.034 152 R CB 0.053 30.182 30.300 -0.285 0.000 0.993 152 R HN 0.411 nan 8.270 nan 0.000 0.459 153 I N 4.010 124.191 120.570 -0.648 0.000 2.440 153 I HA 0.099 4.269 4.170 0.000 0.000 0.294 153 I C -0.106 175.733 176.117 -0.465 0.000 0.995 153 I CA -0.153 60.762 61.300 -0.642 0.000 1.306 153 I CB 1.066 38.668 38.000 -0.663 0.000 1.407 153 I HN 0.730 nan 8.210 nan 0.000 0.501 154 Y N 3.532 123.731 120.300 -0.169 0.000 2.723 154 Y HA 0.379 4.929 4.550 0.000 0.000 0.272 154 Y C 0.238 176.105 175.900 -0.055 0.000 1.142 154 Y CA -0.411 57.644 58.100 -0.075 0.000 1.217 154 Y CB 0.367 38.796 38.460 -0.052 0.000 1.391 154 Y HN 0.474 nan 8.280 nan 0.000 0.479 155 M N 0.309 119.940 119.600 0.052 0.000 2.371 155 M HA 0.694 5.174 4.480 0.000 0.000 0.287 155 M C -2.322 173.939 176.300 -0.066 0.000 1.149 155 M CA -0.730 54.591 55.300 0.035 0.000 0.929 155 M CB 1.973 34.616 32.600 0.071 0.000 1.683 155 M HN -0.200 nan 8.290 nan 0.000 0.470 156 V N 3.203 123.108 119.914 -0.014 0.000 2.686 156 V HA 0.830 4.950 4.120 0.000 0.000 0.306 156 V C -0.947 175.203 176.094 0.093 0.000 1.065 156 V CA -0.564 61.715 62.300 -0.035 0.000 0.894 156 V CB 2.314 34.041 31.823 -0.161 0.000 1.004 156 V HN 0.899 nan 8.190 nan 0.000 0.424 157 T N 3.007 117.599 114.554 0.062 0.000 2.937 157 T HA 0.638 4.988 4.350 0.000 0.000 0.297 157 T C -0.708 174.023 174.700 0.052 0.000 0.991 157 T CA -0.559 61.586 62.100 0.075 0.000 0.990 157 T CB 1.774 70.672 68.868 0.051 0.000 0.991 157 T HN 0.342 nan 8.240 nan 0.000 0.440 158 V N 4.162 124.112 119.914 0.060 0.000 2.459 158 V HA 0.558 4.678 4.120 0.000 0.000 0.295 158 V C -0.559 175.467 176.094 -0.112 0.000 1.029 158 V CA -0.917 61.395 62.300 0.020 0.000 0.874 158 V CB 1.725 33.612 31.823 0.107 0.000 0.985 158 V HN 0.809 nan 8.190 nan 0.000 0.438 159 N N 2.946 121.474 118.700 -0.286 0.000 2.284 159 N HA 0.634 5.374 4.740 0.000 0.000 0.300 159 N C -1.231 173.808 175.510 -0.785 0.000 1.047 159 N CA -0.382 52.279 53.050 -0.649 0.000 0.821 159 N CB 2.636 40.444 38.487 -1.132 0.000 1.337 159 N HN 0.353 nan 8.380 nan 0.000 0.482 160 V N 2.747 122.161 119.914 -0.833 0.000 2.385 160 V HA 0.381 4.501 4.120 0.000 0.000 0.277 160 V C -1.146 174.674 176.094 -0.456 0.000 1.012 160 V CA -0.591 61.127 62.300 -0.970 0.000 0.832 160 V CB 0.203 31.252 31.823 -1.290 0.000 1.028 160 V HN 0.442 nan 8.190 nan 0.000 0.436 161 F N 3.666 123.446 119.950 -0.284 0.000 2.319 161 F HA 0.596 5.123 4.527 0.000 0.000 0.356 161 F C -0.182 175.729 175.800 0.185 0.000 1.100 161 F CA -1.389 56.583 58.000 -0.046 0.000 1.220 161 F CB 0.416 39.423 39.000 0.013 0.000 1.506 161 F HN 0.389 nan 8.300 nan 0.000 0.512 162 W N 0.272 121.612 121.300 0.066 0.000 3.330 162 W HA 0.692 5.352 4.660 0.000 0.000 0.364 162 W C -0.406 176.097 176.519 -0.028 0.000 1.369 162 W CA -1.255 56.081 57.345 -0.016 0.000 1.094 162 W CB 0.761 30.175 29.460 -0.077 0.000 1.857 162 W HN -0.122 nan 8.180 nan 0.000 0.646 163 T N 2.936 117.580 114.554 0.150 0.000 3.011 163 T HA 0.430 4.780 4.350 0.000 0.000 0.303 163 T C -0.786 173.865 174.700 -0.081 0.000 0.997 163 T CA -0.814 61.301 62.100 0.025 0.000 1.007 163 T CB 1.473 70.323 68.868 -0.029 0.000 1.017 163 T HN -0.005 nan 8.240 nan 0.000 0.443 164 R N 3.591 124.054 120.500 -0.062 0.000 2.468 164 R HA 0.437 4.777 4.340 0.000 0.000 0.302 164 R C -2.794 173.533 176.300 0.045 0.000 1.041 164 R CA -2.160 53.821 56.100 -0.198 0.000 0.899 164 R CB 1.741 31.786 30.300 -0.425 0.000 1.167 164 R HN 0.409 nan 8.270 nan 0.000 0.483 165 P HA 0.108 nan 4.420 nan 0.000 0.279 165 P C 0.343 177.789 177.300 0.244 0.000 1.282 165 P CA -0.341 62.831 63.100 0.121 0.000 0.788 165 P CB 1.041 32.781 31.700 0.067 0.000 1.139 166 Q N 0.235 120.168 119.800 0.222 0.000 2.084 166 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 166 Q C 2.062 178.198 176.000 0.227 0.000 0.978 166 Q CA 2.060 58.026 55.803 0.272 0.000 0.844 166 Q CB -0.700 28.117 28.738 0.131 0.000 0.898 166 Q HN 0.496 nan 8.270 nan 0.000 0.426 167 E N -0.505 119.772 120.200 0.128 0.000 2.097 167 E HA -0.307 4.043 4.350 0.000 0.000 0.196 167 E C 1.919 178.546 176.600 0.045 0.000 1.000 167 E CA 1.650 58.092 56.400 0.069 0.000 0.804 167 E CB -1.220 28.504 29.700 0.042 0.000 0.740 167 E HN 0.648 nan 8.360 nan 0.000 0.454 168 Y N 1.161 121.410 120.300 -0.085 0.000 2.181 168 Y HA -0.334 4.216 4.550 0.000 0.000 0.284 168 Y C 1.883 177.612 175.900 -0.285 0.000 1.179 168 Y CA 2.309 60.274 58.100 -0.224 0.000 1.179 168 Y CB -0.512 37.733 38.460 -0.358 0.000 0.973 168 Y HN 0.006 nan 8.280 nan 0.000 0.519 169 Y N -0.224 120.020 120.300 -0.094 0.000 2.397 169 Y HA -0.068 4.482 4.550 0.000 0.000 0.292 169 Y C 2.070 177.821 175.900 -0.248 0.000 1.115 169 Y CA 1.056 59.013 58.100 -0.237 0.000 1.208 169 Y CB -0.247 38.176 38.460 -0.061 0.000 1.046 169 Y HN 0.116 nan 8.280 nan 0.000 0.552 170 D N 0.038 120.440 120.400 0.002 0.000 2.312 170 D HA -0.062 4.578 4.640 0.000 0.000 0.211 170 D C 2.125 178.365 176.300 -0.100 0.000 0.964 170 D CA 0.911 54.888 54.000 -0.038 0.000 0.877 170 D CB -0.328 40.472 40.800 -0.001 0.000 0.924 170 D HN 0.318 nan 8.370 nan 0.000 0.515 171 A N 0.349 123.068 122.820 -0.168 0.000 2.084 171 A HA 0.153 4.473 4.320 0.000 0.000 0.221 171 A C 1.155 178.637 177.584 -0.171 0.000 1.161 171 A CA 1.532 53.466 52.037 -0.172 0.000 0.653 171 A CB -0.032 18.827 19.000 -0.236 0.000 0.802 171 A HN 0.266 nan 8.150 nan 0.000 0.457 172 A N -2.644 120.031 122.820 -0.242 0.000 2.566 172 A HA 0.633 4.953 4.320 0.000 0.000 0.297 172 A C 0.521 178.007 177.584 -0.164 0.000 1.059 172 A CA -0.424 51.505 52.037 -0.181 0.000 0.691 172 A CB 0.606 19.490 19.000 -0.192 0.000 1.282 172 A HN 0.163 nan 8.150 nan 0.000 0.401 173 R N 1.084 121.574 120.500 -0.017 0.000 2.117 173 R HA -0.166 4.174 4.340 0.000 0.000 0.243 173 R C 1.837 178.183 176.300 0.077 0.000 1.143 173 R CA 2.689 58.805 56.100 0.027 0.000 0.968 173 R CB -0.169 30.167 30.300 0.060 0.000 0.863 173 R HN 0.924 nan 8.270 nan 0.000 0.444 174 W N 1.855 123.143 121.300 -0.020 0.000 2.465 174 W HA -0.044 4.616 4.660 0.000 0.000 0.268 174 W C -0.223 176.378 176.519 0.137 0.000 1.242 174 W CA 0.013 57.380 57.345 0.037 0.000 1.248 174 W CB -0.364 29.032 29.460 -0.106 0.000 1.118 174 W HN -0.102 nan 8.180 nan 0.000 0.587 175 R N 0.913 121.113 120.500 -0.500 0.000 2.491 175 R HA 0.235 4.575 4.340 0.000 0.000 0.283 175 R C 1.376 177.630 176.300 -0.076 0.000 1.072 175 R CA 0.964 56.724 56.100 -0.566 0.000 1.048 175 R CB 0.241 30.083 30.300 -0.763 0.000 0.983 175 R HN 0.295 nan 8.270 nan 0.000 0.450 176 G N 1.856 110.684 108.800 0.046 0.000 2.184 176 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 176 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 176 G C 0.036 174.867 174.900 -0.114 0.000 0.975 176 G CA 0.199 45.300 45.100 0.002 0.000 0.642 176 G HN 0.504 nan 8.290 nan 0.000 0.536 177 K N -0.757 119.665 120.400 0.038 0.000 2.143 177 K HA 0.398 4.718 4.320 0.000 0.000 0.272 177 K C 1.027 177.650 176.600 0.038 0.000 1.001 177 K CA -0.881 55.426 56.287 0.034 0.000 0.915 177 K CB 0.573 33.240 32.500 0.279 0.000 1.047 177 K HN 0.229 nan 8.250 nan 0.000 0.458 178 W N 1.243 122.569 121.300 0.043 0.000 2.358 178 W HA -0.187 4.473 4.660 0.000 0.000 0.303 178 W C 1.990 178.485 176.519 -0.040 0.000 1.208 178 W CA 0.934 58.291 57.345 0.021 0.000 1.274 178 W CB 0.028 29.471 29.460 -0.028 0.000 1.138 178 W HN 0.765 nan 8.180 nan 0.000 0.515 179 E N -0.593 119.596 120.200 -0.019 0.000 2.106 179 E HA -0.210 4.140 4.350 0.000 0.000 0.192 179 E C 1.617 178.008 176.600 -0.349 0.000 0.984 179 E CA 1.648 57.806 56.400 -0.403 0.000 0.806 179 E CB -0.464 28.642 29.700 -0.990 0.000 0.750 179 E HN 0.446 nan 8.360 nan 0.000 0.458 180 W N -0.763 120.686 121.300 0.249 0.000 2.808 180 W HA 0.189 4.849 4.660 0.000 0.000 0.266 180 W C 1.671 178.379 176.519 0.315 0.000 1.247 180 W CA -0.043 57.449 57.345 0.244 0.000 1.440 180 W CB 0.683 30.338 29.460 0.325 0.000 1.040 180 W HN 0.133 nan 8.180 nan 0.000 0.606 181 D N -2.426 118.285 120.400 0.518 0.000 2.259 181 D HA 0.180 4.820 4.640 0.000 0.000 0.301 181 D C 1.251 177.781 176.300 0.384 0.000 1.149 181 D CA 1.743 56.055 54.000 0.521 0.000 1.012 181 D CB 0.067 41.159 40.800 0.487 0.000 1.797 181 D HN -0.013 nan 8.370 nan 0.000 0.513 182 G N -0.177 108.832 108.800 0.348 0.000 2.693 182 G HA2 0.211 4.171 3.960 0.000 0.000 0.226 182 G HA3 0.211 4.171 3.960 0.000 0.000 0.226 182 G C 0.481 175.533 174.900 0.253 0.000 1.354 182 G CA -0.035 45.306 45.100 0.402 0.000 0.873 182 G HN 0.746 nan 8.290 nan 0.000 0.562 183 G N -2.599 106.406 108.800 0.341 0.000 3.119 183 G HA2 0.766 4.726 3.960 0.000 0.000 0.206 183 G HA3 0.766 4.726 3.960 0.000 0.000 0.206 183 G C 1.416 176.508 174.900 0.321 0.000 1.313 183 G CA 1.175 46.413 45.100 0.229 0.000 1.010 183 G HN 2.016 nan 8.290 nan 0.000 0.578 184 A N -0.967 122.006 122.820 0.256 0.000 1.971 184 A HA -0.059 4.261 4.320 0.000 0.000 0.222 184 A C 2.083 179.705 177.584 0.062 0.000 1.182 184 A CA 2.073 54.194 52.037 0.140 0.000 0.649 184 A CB -0.647 18.383 19.000 0.051 0.000 0.818 184 A HN 0.449 nan 8.150 nan 0.000 0.458 185 F N -1.400 118.687 119.950 0.228 0.000 2.074 185 F HA -0.015 4.512 4.527 0.000 0.000 0.293 185 F C 2.557 178.411 175.800 0.090 0.000 1.116 185 F CA 1.816 59.909 58.000 0.156 0.000 1.212 185 F CB -0.338 38.781 39.000 0.198 0.000 0.998 185 F HN 0.200 nan 8.300 nan 0.000 0.471 186 M N -0.447 119.351 119.600 0.331 0.000 2.254 186 M HA -0.155 4.325 4.480 0.000 0.000 0.265 186 M C 1.842 178.258 176.300 0.193 0.000 1.066 186 M CA 1.417 56.825 55.300 0.180 0.000 1.123 186 M CB -0.106 32.615 32.600 0.202 0.000 1.388 186 M HN 0.113 nan 8.290 nan 0.000 0.425 187 N N -0.368 118.476 118.700 0.240 0.000 2.531 187 N HA -0.055 4.685 4.740 0.000 0.000 0.223 187 N C 1.467 177.104 175.510 0.211 0.000 1.023 187 N CA 1.246 54.437 53.050 0.235 0.000 1.124 187 N CB -0.340 38.320 38.487 0.288 0.000 1.427 187 N HN 0.202 nan 8.380 nan 0.000 0.558 188 Q N 0.405 120.329 119.800 0.207 0.000 2.135 188 Q HA 0.113 4.453 4.340 0.000 0.000 0.204 188 Q C 1.012 177.099 176.000 0.144 0.000 0.981 188 Q CA 2.018 57.958 55.803 0.229 0.000 0.856 188 Q CB -0.209 28.644 28.738 0.191 0.000 0.902 188 Q HN 0.505 nan 8.270 nan 0.000 0.425 189 A N -0.405 122.405 122.820 -0.017 0.000 2.535 189 A HA 0.207 4.527 4.320 0.000 0.000 0.273 189 A C 1.644 179.288 177.584 0.100 0.000 1.267 189 A CA 0.302 52.288 52.037 -0.085 0.000 0.940 189 A CB -0.129 18.636 19.000 -0.393 0.000 1.101 189 A HN 0.297 nan 8.150 nan 0.000 0.521 190 S N -0.144 115.610 115.700 0.089 0.000 2.383 190 S HA -0.257 4.213 4.470 0.000 0.000 0.229 190 S C 1.714 176.330 174.600 0.027 0.000 1.030 190 S CA 1.534 59.754 58.200 0.034 0.000 1.002 190 S CB -0.825 62.344 63.200 -0.050 0.000 0.829 190 S HN 0.663 nan 8.310 nan 0.000 0.467 191 H N 0.170 119.314 119.070 0.122 0.000 2.421 191 H HA 0.015 4.571 4.556 0.000 0.000 0.298 191 H C 1.743 177.025 175.328 -0.077 0.000 1.087 191 H CA 1.596 57.645 56.048 0.003 0.000 1.330 191 H CB -0.400 29.335 29.762 -0.044 0.000 1.388 191 H HN 0.605 nan 8.280 nan 0.000 0.526 192 Y N -0.318 120.044 120.300 0.105 0.000 2.286 192 Y HA -0.130 4.420 4.550 0.000 0.000 0.293 192 Y C 2.746 178.700 175.900 0.089 0.000 1.124 192 Y CA 0.498 58.632 58.100 0.057 0.000 1.178 192 Y CB -0.226 38.183 38.460 -0.086 0.000 1.010 192 Y HN -0.101 nan 8.280 nan 0.000 0.536 193 V N 0.241 120.287 119.914 0.220 0.000 2.343 193 V HA -0.314 3.806 4.120 0.000 0.000 0.247 193 V C 1.936 178.127 176.094 0.162 0.000 1.051 193 V CA 2.200 64.611 62.300 0.185 0.000 1.036 193 V CB -0.646 31.277 31.823 0.166 0.000 0.654 193 V HN 0.379 nan 8.190 nan 0.000 0.451 194 D N 0.104 120.589 120.400 0.141 0.000 2.172 194 D HA -0.215 4.426 4.640 0.000 0.000 0.196 194 D C 1.971 178.427 176.300 0.259 0.000 0.999 194 D CA 1.504 55.597 54.000 0.156 0.000 0.856 194 D CB -0.180 40.689 40.800 0.116 0.000 0.934 194 D HN 0.407 nan 8.370 nan 0.000 0.453 195 L N -0.280 121.104 121.223 0.269 0.000 2.083 195 L HA -0.149 4.191 4.340 0.000 0.000 0.209 195 L C 2.564 179.619 176.870 0.308 0.000 1.083 195 L CA 0.593 55.634 54.840 0.335 0.000 0.752 195 L CB -0.566 41.634 42.059 0.234 0.000 0.899 195 L HN 0.221 nan 8.230 nan 0.000 0.433 196 L N -0.021 121.387 121.223 0.309 0.000 2.013 196 L HA -0.280 4.060 4.340 0.000 0.000 0.212 196 L C 2.211 179.375 176.870 0.491 0.000 1.073 196 L CA 1.974 57.078 54.840 0.441 0.000 0.753 196 L CB -0.554 41.692 42.059 0.312 0.000 0.890 196 L HN 0.341 nan 8.230 nan 0.000 0.432 197 D N -1.309 119.291 120.400 0.333 0.000 2.202 197 D HA -0.201 4.439 4.640 0.000 0.000 0.214 197 D C 1.964 178.450 176.300 0.310 0.000 0.967 197 D CA 0.381 54.560 54.000 0.300 0.000 0.871 197 D CB -0.197 40.719 40.800 0.194 0.000 1.020 197 D HN 0.254 nan 8.370 nan 0.000 0.474 198 W N 1.286 122.662 121.300 0.125 0.000 2.332 198 W HA -0.133 4.527 4.660 0.000 0.000 0.321 198 W C 1.802 178.375 176.519 0.090 0.000 1.219 198 W CA 1.635 59.038 57.345 0.098 0.000 1.277 198 W CB -0.769 28.741 29.460 0.084 0.000 1.161 198 W HN 0.071 nan 8.180 nan 0.000 0.476 199 L N -0.463 120.648 121.223 -0.188 0.000 1.988 199 L HA -0.218 4.122 4.340 0.000 0.000 0.207 199 L C 2.290 179.018 176.870 -0.236 0.000 1.071 199 L CA 1.506 56.090 54.840 -0.427 0.000 0.744 199 L CB -1.339 40.554 42.059 -0.276 0.000 0.893 199 L HN -0.139 nan 8.230 nan 0.000 0.433 200 V N -1.172 118.680 119.914 -0.104 0.000 2.535 200 V HA 0.225 4.345 4.120 0.000 0.000 0.246 200 V C 0.950 177.031 176.094 -0.022 0.000 1.045 200 V CA 1.005 63.172 62.300 -0.222 0.000 1.058 200 V CB -0.323 31.142 31.823 -0.597 0.000 0.689 200 V HN 0.645 nan 8.190 nan 0.000 0.461 201 G N -0.509 108.407 108.800 0.192 0.000 2.353 201 G HA2 0.082 4.042 3.960 0.000 0.000 0.424 201 G HA3 0.082 4.042 3.960 0.000 0.000 0.424 201 G C -3.386 171.728 174.900 0.356 0.000 1.320 201 G CA -0.903 44.353 45.100 0.259 0.000 0.995 201 G HN 0.027 nan 8.290 nan 0.000 0.580 202 P HA 0.395 nan 4.420 nan 0.000 0.267 202 P C 0.276 177.557 177.300 -0.032 0.000 1.209 202 P CA -0.221 62.929 63.100 0.083 0.000 0.763 202 P CB 1.083 32.809 31.700 0.042 0.000 0.816 203 V N 3.834 123.621 119.914 -0.212 0.000 2.614 203 V HA 0.021 4.142 4.120 0.000 0.000 0.291 203 V C 1.788 177.714 176.094 -0.282 0.000 1.049 203 V CA 0.270 62.281 62.300 -0.481 0.000 1.038 203 V CB 0.975 32.473 31.823 -0.540 0.000 0.980 203 V HN 0.666 nan 8.190 nan 0.000 0.481 204 E N 2.663 122.703 120.200 -0.266 0.000 2.075 204 E HA 0.005 4.355 4.350 0.000 0.000 0.190 204 E C 0.708 177.204 176.600 -0.173 0.000 0.969 204 E CA 1.092 57.393 56.400 -0.165 0.000 0.815 204 E CB 0.563 30.200 29.700 -0.105 0.000 0.776 204 E HN 0.853 nan 8.360 nan 0.000 0.457 205 S N -0.789 114.789 115.700 -0.204 0.000 2.615 205 S HA 0.517 4.987 4.470 0.000 0.000 0.269 205 S C -0.723 173.755 174.600 -0.203 0.000 1.161 205 S CA -0.440 57.652 58.200 -0.181 0.000 0.817 205 S CB 1.691 64.820 63.200 -0.118 0.000 1.131 205 S HN 0.223 nan 8.310 nan 0.000 0.467 206 V N -1.057 118.749 119.914 -0.180 0.000 2.962 206 V HA 0.861 4.981 4.120 0.000 0.000 0.313 206 V C -1.615 174.411 176.094 -0.112 0.000 1.099 206 V CA -0.911 61.290 62.300 -0.165 0.000 0.971 206 V CB 1.479 33.170 31.823 -0.220 0.000 1.028 206 V HN 1.169 nan 8.190 nan 0.000 0.430 207 Y N 2.177 122.372 120.300 -0.174 0.000 2.361 207 Y HA 0.859 5.409 4.550 0.000 0.000 0.337 207 Y C -0.088 175.669 175.900 -0.239 0.000 0.965 207 Y CA 0.003 57.980 58.100 -0.206 0.000 1.091 207 Y CB 1.642 39.987 38.460 -0.192 0.000 1.182 207 Y HN 1.245 nan 8.280 nan 0.000 0.450 208 A N 4.823 127.205 122.820 -0.731 0.000 2.413 208 A HA 0.751 5.071 4.320 0.000 0.000 0.307 208 A C -2.329 174.971 177.584 -0.473 0.000 1.087 208 A CA -0.572 51.218 52.037 -0.412 0.000 0.750 208 A CB 0.909 19.695 19.000 -0.357 0.000 1.296 208 A HN 0.711 nan 8.150 nan 0.000 0.423 209 Y N 0.449 120.764 120.300 0.025 0.000 2.393 209 Y HA 0.647 5.197 4.550 0.000 0.000 0.341 209 Y C 0.934 176.870 175.900 0.061 0.000 0.988 209 Y CA 0.049 58.183 58.100 0.056 0.000 1.078 209 Y CB 2.494 41.029 38.460 0.125 0.000 1.203 209 Y HN 0.867 nan 8.280 nan 0.000 0.453 210 T N -0.413 114.267 114.554 0.210 0.000 2.841 210 T HA 0.993 5.343 4.350 0.000 0.000 0.296 210 T C -0.966 173.830 174.700 0.159 0.000 1.166 210 T CA -0.765 61.457 62.100 0.203 0.000 1.007 210 T CB 2.070 71.050 68.868 0.186 0.000 1.253 210 T HN 1.042 nan 8.240 nan 0.000 0.511 211 A N 0.409 123.311 122.820 0.137 0.000 2.597 211 A HA 0.683 5.003 4.320 0.000 0.000 0.292 211 A C -0.567 177.048 177.584 0.053 0.000 1.057 211 A CA -0.970 51.121 52.037 0.089 0.000 0.674 211 A CB 0.955 19.998 19.000 0.073 0.000 1.278 211 A HN 0.922 nan 8.150 nan 0.000 0.416 212 T N 2.482 117.045 114.554 0.016 0.000 2.794 212 T HA 0.394 4.744 4.350 0.000 0.000 0.304 212 T C 1.040 175.729 174.700 -0.018 0.000 0.973 212 T CA -0.044 62.037 62.100 -0.032 0.000 0.972 212 T CB -0.102 68.722 68.868 -0.073 0.000 0.952 212 T HN 0.455 nan 8.240 nan 0.000 0.509 213 L N 1.332 122.550 121.223 -0.009 0.000 2.307 213 L HA 0.251 4.591 4.340 0.000 0.000 0.211 213 L C 2.108 178.970 176.870 -0.013 0.000 1.099 213 L CA 0.517 55.355 54.840 -0.004 0.000 0.816 213 L CB -0.092 41.971 42.059 0.006 0.000 0.952 213 L HN 0.740 nan 8.230 nan 0.000 0.455 214 A N -1.775 121.030 122.820 -0.023 0.000 1.704 214 A HA 0.230 4.550 4.320 0.000 0.000 0.211 214 A C 0.527 178.086 177.584 -0.041 0.000 1.792 214 A CA -0.396 51.630 52.037 -0.019 0.000 1.264 214 A CB 0.380 19.382 19.000 0.003 0.000 1.235 214 A HN -0.024 nan 8.150 nan 0.000 0.440 215 R N 1.372 121.825 120.500 -0.078 0.000 2.679 215 R HA 0.208 4.548 4.340 0.000 0.000 0.268 215 R C -0.629 175.570 176.300 -0.168 0.000 1.044 215 R CA 0.001 56.011 56.100 -0.149 0.000 1.105 215 R CB 0.014 30.119 30.300 -0.325 0.000 0.989 215 R HN 0.352 nan 8.270 nan 0.000 0.447 216 R N 3.430 123.842 120.500 -0.147 0.000 2.870 216 R HA 0.288 4.628 4.340 0.000 0.000 0.254 216 R C 0.255 176.444 176.300 -0.185 0.000 1.392 216 R CA 0.010 56.035 56.100 -0.125 0.000 1.322 216 R CB -0.402 29.858 30.300 -0.067 0.000 1.205 216 R HN 0.544 nan 8.270 nan 0.000 0.597 217 I N -3.470 116.950 120.570 -0.250 0.000 3.279 217 I HA 0.360 4.530 4.170 0.000 0.000 0.315 217 I C 0.309 176.251 176.117 -0.291 0.000 1.225 217 I CA -1.090 60.028 61.300 -0.303 0.000 0.947 217 I CB 2.181 39.872 38.000 -0.514 0.000 1.293 217 I HN 0.057 nan 8.210 nan 0.000 0.468 218 E N 1.056 121.034 120.200 -0.371 0.000 2.127 218 E HA 0.253 4.603 4.350 0.000 0.000 0.191 218 E C 0.939 177.003 176.600 -0.893 0.000 0.964 218 E CA 0.516 56.620 56.400 -0.493 0.000 0.832 218 E CB 0.405 29.764 29.700 -0.570 0.000 0.790 218 E HN 0.719 nan 8.360 nan 0.000 0.465 219 A N 1.855 124.019 122.820 -1.093 0.000 2.249 219 A HA 0.137 4.457 4.320 0.000 0.000 0.281 219 A C 0.180 177.440 177.584 -0.540 0.000 1.127 219 A CA -0.541 50.689 52.037 -1.345 0.000 0.833 219 A CB 0.218 18.705 19.000 -0.855 0.000 1.140 219 A HN 0.139 nan 8.150 nan 0.000 0.502 220 E N -0.072 119.969 120.200 -0.266 0.000 2.349 220 E HA 0.127 4.477 4.350 0.000 0.000 0.265 220 E C -0.968 175.634 176.600 0.003 0.000 1.064 220 E CA 0.148 56.527 56.400 -0.036 0.000 0.886 220 E CB 0.966 30.741 29.700 0.126 0.000 1.036 220 E HN 0.591 nan 8.360 nan 0.000 0.413 221 D N 0.774 121.178 120.400 0.008 0.000 2.379 221 D HA 0.097 4.737 4.640 0.000 0.000 0.208 221 D C -0.372 175.975 176.300 0.079 0.000 1.065 221 D CA -0.066 53.960 54.000 0.042 0.000 0.848 221 D CB 0.396 41.194 40.800 -0.004 0.000 0.949 221 D HN 0.316 nan 8.370 nan 0.000 0.509 222 T N -1.007 113.612 114.554 0.107 0.000 2.956 222 T HA 0.731 5.081 4.350 0.000 0.000 0.312 222 T C -0.430 174.411 174.700 0.234 0.000 1.151 222 T CA -0.522 61.655 62.100 0.129 0.000 1.024 222 T CB 2.136 71.056 68.868 0.086 0.000 1.140 222 T HN 0.280 nan 8.240 nan 0.000 0.473 223 G N 0.414 109.395 108.800 0.300 0.000 2.519 223 G HA2 0.570 4.530 3.960 0.000 0.000 0.292 223 G HA3 0.570 4.530 3.960 0.000 0.000 0.292 223 G C -2.173 173.034 174.900 0.512 0.000 1.507 223 G CA -0.515 44.877 45.100 0.487 0.000 0.806 223 G HN 0.746 nan 8.290 nan 0.000 0.523 224 V N -0.064 120.111 119.914 0.436 0.000 2.709 224 V HA 0.850 4.970 4.120 0.000 0.000 0.308 224 V C 0.110 176.355 176.094 0.251 0.000 1.062 224 V CA -0.416 62.115 62.300 0.386 0.000 0.901 224 V CB 1.709 33.726 31.823 0.324 0.000 1.003 224 V HN 1.609 nan 8.190 nan 0.000 0.425 225 A N 3.114 126.059 122.820 0.208 0.000 2.330 225 A HA 0.934 5.254 4.320 0.000 0.000 0.313 225 A C -0.024 177.614 177.584 0.091 0.000 1.124 225 A CA -0.249 51.819 52.037 0.051 0.000 0.774 225 A CB 1.360 20.316 19.000 -0.072 0.000 1.198 225 A HN 1.375 nan 8.150 nan 0.000 0.465 226 A N 2.172 125.044 122.820 0.085 0.000 2.316 226 A HA 0.786 5.106 4.320 0.000 0.000 0.284 226 A C -0.423 177.155 177.584 -0.010 0.000 1.115 226 A CA -0.212 51.868 52.037 0.071 0.000 0.812 226 A CB 0.108 19.163 19.000 0.091 0.000 1.064 226 A HN 1.061 nan 8.150 nan 0.000 0.489 227 L N 0.529 121.728 121.223 -0.040 0.000 2.434 227 L HA 0.740 5.080 4.340 0.000 0.000 0.260 227 L C -0.184 176.590 176.870 -0.161 0.000 0.983 227 L CA -0.699 54.017 54.840 -0.207 0.000 0.820 227 L CB 2.118 43.892 42.059 -0.475 0.000 1.361 227 L HN 0.831 nan 8.230 nan 0.000 0.410 228 R N 1.045 121.413 120.500 -0.220 0.000 2.561 228 R HA 0.466 4.806 4.340 0.000 0.000 0.297 228 R C -1.521 174.666 176.300 -0.188 0.000 0.969 228 R CA -0.435 55.631 56.100 -0.056 0.000 0.879 228 R CB 1.569 31.859 30.300 -0.016 0.000 1.178 228 R HN 0.591 nan 8.270 nan 0.000 0.445 229 W N 4.303 125.537 121.300 -0.110 0.000 2.303 229 W HA 0.252 4.912 4.660 0.000 0.000 0.334 229 W C 1.052 177.416 176.519 -0.259 0.000 1.197 229 W CA -0.460 56.722 57.345 -0.271 0.000 1.262 229 W CB 1.145 30.274 29.460 -0.551 0.000 1.153 229 W HN 0.675 nan 8.180 nan 0.000 0.596 230 R N 0.183 120.628 120.500 -0.091 0.000 2.117 230 R HA -0.228 4.112 4.340 0.000 0.000 0.243 230 R C 1.615 177.924 176.300 0.015 0.000 1.143 230 R CA 2.096 58.169 56.100 -0.044 0.000 0.968 230 R CB -0.451 29.834 30.300 -0.025 0.000 0.863 230 R HN 0.556 nan 8.270 nan 0.000 0.444 231 H N -1.881 117.278 119.070 0.150 0.000 2.556 231 H HA 0.233 4.789 4.556 0.000 0.000 0.268 231 H C 1.248 176.634 175.328 0.097 0.000 0.996 231 H CA 0.630 56.732 56.048 0.091 0.000 1.157 231 H CB 0.050 29.835 29.762 0.039 0.000 1.355 231 H HN 0.375 nan 8.280 nan 0.000 0.597 232 G N -0.719 108.251 108.800 0.284 0.000 2.253 232 G HA2 -0.206 3.754 3.960 0.000 0.000 0.209 232 G HA3 -0.206 3.754 3.960 0.000 0.000 0.209 232 G C 0.699 175.781 174.900 0.303 0.000 0.997 232 G CA -0.132 45.117 45.100 0.247 0.000 0.640 232 G HN 0.864 nan 8.290 nan 0.000 0.496 233 A N 0.409 123.491 122.820 0.436 0.000 2.507 233 A HA 0.662 4.982 4.320 0.000 0.000 0.235 233 A C 0.520 178.367 177.584 0.439 0.000 1.070 233 A CA 1.117 53.359 52.037 0.342 0.000 0.768 233 A CB 0.130 19.230 19.000 0.167 0.000 1.011 233 A HN 0.699 nan 8.150 nan 0.000 0.502 234 M N 0.510 120.321 119.600 0.352 0.000 2.716 234 M HA 0.688 5.168 4.480 0.000 0.000 0.307 234 M C 0.416 176.959 176.300 0.404 0.000 1.223 234 M CA 0.094 55.603 55.300 0.349 0.000 0.871 234 M CB 2.779 35.492 32.600 0.188 0.000 1.739 234 M HN 0.963 nan 8.290 nan 0.000 0.475 235 G N -0.103 108.930 108.800 0.388 0.000 2.554 235 G HA2 0.697 4.657 3.960 0.000 0.000 0.306 235 G HA3 0.697 4.657 3.960 0.000 0.000 0.306 235 G C -1.949 173.083 174.900 0.219 0.000 1.320 235 G CA -0.541 44.762 45.100 0.339 0.000 0.800 235 G HN 0.840 nan 8.290 nan 0.000 0.481 236 S N -1.565 114.252 115.700 0.196 0.000 2.564 236 S HA 0.786 5.256 4.470 0.000 0.000 0.274 236 S C -1.197 173.504 174.600 0.168 0.000 1.124 236 S CA -0.708 57.589 58.200 0.162 0.000 0.869 236 S CB 2.006 65.296 63.200 0.150 0.000 1.105 236 S HN 1.332 nan 8.310 nan 0.000 0.472 237 I N 1.726 122.404 120.570 0.180 0.000 2.465 237 I HA 0.520 4.691 4.170 0.000 0.000 0.291 237 I C -1.519 174.721 176.117 0.206 0.000 1.014 237 I CA -0.695 60.709 61.300 0.174 0.000 1.093 237 I CB 1.329 39.462 38.000 0.221 0.000 1.267 237 I HN 0.767 nan 8.210 nan 0.000 0.431 238 N N 7.224 125.991 118.700 0.112 0.000 2.448 238 N HA 0.457 5.197 4.740 0.000 0.000 0.279 238 N C -1.498 174.061 175.510 0.082 0.000 1.025 238 N CA -0.475 52.683 53.050 0.181 0.000 0.898 238 N CB 2.604 41.258 38.487 0.277 0.000 1.303 238 N HN 0.222 nan 8.380 nan 0.000 0.495 239 V N 0.997 120.933 119.914 0.037 0.000 2.588 239 V HA 0.577 4.697 4.120 0.000 0.000 0.304 239 V C 0.051 176.150 176.094 0.008 0.000 1.042 239 V CA -0.453 61.754 62.300 -0.156 0.000 0.877 239 V CB 1.988 33.414 31.823 -0.661 0.000 0.996 239 V HN 0.664 nan 8.190 nan 0.000 0.425 240 T N 4.471 119.061 114.554 0.059 0.000 2.923 240 T HA 0.487 4.837 4.350 0.000 0.000 0.311 240 T C -0.037 174.708 174.700 0.074 0.000 1.183 240 T CA -0.483 61.651 62.100 0.057 0.000 1.020 240 T CB 1.533 70.428 68.868 0.044 0.000 1.165 240 T HN 0.464 nan 8.240 nan 0.000 0.482 241 M N 3.953 123.604 119.600 0.084 0.000 2.404 241 M HA 0.353 4.833 4.480 0.000 0.000 0.271 241 M C 0.540 176.906 176.300 0.109 0.000 1.128 241 M CA 0.363 55.736 55.300 0.121 0.000 0.982 241 M CB -0.399 32.292 32.600 0.153 0.000 1.445 241 M HN 0.511 nan 8.290 nan 0.000 0.495 242 L N 0.017 121.290 121.223 0.083 0.000 2.791 242 L HA 0.194 4.534 4.340 0.000 0.000 0.239 242 L C 0.148 177.059 176.870 0.068 0.000 1.203 242 L CA -0.150 54.733 54.840 0.070 0.000 1.002 242 L CB -0.514 41.575 42.059 0.049 0.000 1.295 242 L HN 0.001 nan 8.230 nan 0.000 0.504 243 T N -0.027 114.572 114.554 0.076 0.000 2.814 243 T HA 0.058 4.408 4.350 0.000 0.000 0.297 243 T C -0.439 174.310 174.700 0.081 0.000 0.956 243 T CA 0.089 62.232 62.100 0.073 0.000 1.123 243 T CB 0.432 69.363 68.868 0.105 0.000 0.902 243 T HN 0.069 nan 8.240 nan 0.000 0.528 244 Y N 6.962 127.261 120.300 -0.001 0.000 2.335 244 Y HA 0.379 4.929 4.550 0.000 0.000 0.331 244 Y C -1.552 174.353 175.900 0.009 0.000 1.094 244 Y CA -2.035 56.067 58.100 0.002 0.000 1.253 244 Y CB 1.157 39.613 38.460 -0.007 0.000 1.203 244 Y HN 0.432 nan 8.280 nan 0.000 0.508 245 P HA 0.104 nan 4.420 nan 0.000 0.282 245 P C -1.556 175.551 177.300 -0.321 0.000 1.327 245 P CA 0.254 62.860 63.100 -0.824 0.000 0.949 245 P CB 0.671 31.746 31.700 -1.041 0.000 1.445 246 Q N -1.666 118.017 119.800 -0.195 0.000 2.804 246 Q HA 0.286 4.626 4.340 0.000 0.000 0.302 246 Q C -1.404 174.562 176.000 -0.056 0.000 0.885 246 Q CA -0.939 54.790 55.803 -0.123 0.000 0.759 246 Q CB -0.351 28.308 28.738 -0.131 0.000 1.465 246 Q HN -0.357 nan 8.270 nan 0.000 0.432 247 N N 1.022 119.679 118.700 -0.071 0.000 2.256 247 N HA -0.060 4.680 4.740 0.000 0.000 0.277 247 N C 0.236 175.787 175.510 0.068 0.000 1.362 247 N CA 0.233 53.272 53.050 -0.018 0.000 0.861 247 N CB 0.564 38.898 38.487 -0.255 0.000 1.136 247 N HN 0.617 nan 8.380 nan 0.000 0.492 248 L N 2.533 123.867 121.223 0.186 0.000 2.249 248 L HA 0.291 4.631 4.340 0.000 0.000 0.207 248 L C 0.383 177.385 176.870 0.221 0.000 1.090 248 L CA 1.289 56.244 54.840 0.191 0.000 0.802 248 L CB -0.112 42.084 42.059 0.229 0.000 0.947 248 L HN 0.731 nan 8.230 nan 0.000 0.453 249 E N -1.674 118.703 120.200 0.294 0.000 2.472 249 E HA 0.470 4.820 4.350 0.000 0.000 0.290 249 E C -1.361 175.289 176.600 0.083 0.000 1.059 249 E CA -0.117 56.391 56.400 0.180 0.000 0.861 249 E CB 0.725 30.482 29.700 0.096 0.000 1.213 249 E HN 0.079 nan 8.360 nan 0.000 0.425 250 G N 1.924 110.777 108.800 0.088 0.000 2.845 250 G HA2 0.538 4.498 3.960 0.000 0.000 0.282 250 G HA3 0.538 4.498 3.960 0.000 0.000 0.282 250 G C -1.116 173.835 174.900 0.085 0.000 1.546 250 G CA 0.035 45.103 45.100 -0.052 0.000 1.089 250 G HN 0.570 nan 8.290 nan 0.000 0.558 251 S N 1.306 116.991 115.700 -0.025 0.000 2.588 251 S HA 0.806 5.276 4.470 0.000 0.000 0.275 251 S C -1.120 173.519 174.600 0.065 0.000 1.130 251 S CA -0.866 57.369 58.200 0.057 0.000 0.855 251 S CB 2.243 65.445 63.200 0.004 0.000 1.116 251 S HN 0.868 nan 8.310 nan 0.000 0.472 252 I N 1.329 121.956 120.570 0.095 0.000 2.498 252 I HA 0.620 4.790 4.170 0.000 0.000 0.290 252 I C -1.290 174.855 176.117 0.047 0.000 1.032 252 I CA -0.095 61.251 61.300 0.077 0.000 1.073 252 I CB 2.123 40.183 38.000 0.100 0.000 1.251 252 I HN 0.828 nan 8.210 nan 0.000 0.426 253 T N 7.970 122.533 114.554 0.015 0.000 2.824 253 T HA 0.600 4.951 4.350 0.000 0.000 0.282 253 T C -0.535 174.123 174.700 -0.070 0.000 0.993 253 T CA -0.319 61.778 62.100 -0.006 0.000 0.967 253 T CB 1.155 70.025 68.868 0.004 0.000 0.960 253 T HN 0.306 nan 8.240 nan 0.000 0.441 254 I N 4.313 124.806 120.570 -0.128 0.000 2.447 254 I HA 0.449 4.619 4.170 0.000 0.000 0.287 254 I C -0.982 174.971 176.117 -0.274 0.000 1.023 254 I CA -0.791 60.321 61.300 -0.312 0.000 1.083 254 I CB 1.701 39.345 38.000 -0.593 0.000 1.245 254 I HN 0.328 nan 8.210 nan 0.000 0.434 255 L N 5.842 126.928 121.223 -0.228 0.000 2.356 255 L HA 0.844 5.184 4.340 0.000 0.000 0.277 255 L C 0.198 176.993 176.870 -0.124 0.000 0.996 255 L CA -0.404 54.381 54.840 -0.092 0.000 0.822 255 L CB 2.030 44.086 42.059 -0.004 0.000 1.256 255 L HN 0.687 nan 8.230 nan 0.000 0.413 256 G N 0.408 109.175 108.800 -0.055 0.000 2.733 256 G HA2 0.250 4.210 3.960 0.000 0.000 0.288 256 G HA3 0.250 4.210 3.960 0.000 0.000 0.288 256 G C 0.176 174.986 174.900 -0.149 0.000 1.373 256 G CA -0.287 44.663 45.100 -0.250 0.000 0.895 256 G HN 0.648 nan 8.290 nan 0.000 0.479 257 E N -0.292 119.673 120.200 -0.391 0.000 2.118 257 E HA -0.173 4.177 4.350 0.000 0.000 0.195 257 E C 1.252 177.862 176.600 0.015 0.000 0.992 257 E CA 1.602 58.002 56.400 -0.000 0.000 0.804 257 E CB -0.039 29.652 29.700 -0.014 0.000 0.741 257 E HN 0.513 nan 8.360 nan 0.000 0.458 258 K N -0.919 119.459 120.400 -0.036 0.000 2.706 258 K HA 0.373 4.693 4.320 0.000 0.000 0.203 258 K C -0.085 176.430 176.600 -0.142 0.000 1.102 258 K CA -0.077 56.181 56.287 -0.048 0.000 1.058 258 K CB 1.314 33.799 32.500 -0.025 0.000 0.779 258 K HN 0.068 nan 8.250 nan 0.000 0.483 259 G N 0.018 108.702 108.800 -0.195 0.000 2.660 259 G HA2 0.554 4.514 3.960 0.000 0.000 0.294 259 G HA3 0.554 4.514 3.960 0.000 0.000 0.294 259 G C -1.500 173.217 174.900 -0.305 0.000 1.369 259 G CA -0.550 44.133 45.100 -0.696 0.000 0.912 259 G HN -0.034 nan 8.290 nan 0.000 0.479 260 T N 0.409 114.612 114.554 -0.585 0.000 3.355 260 T HA 0.476 4.826 4.350 0.000 0.000 0.324 260 T C -0.936 173.578 174.700 -0.309 0.000 0.932 260 T CA -0.249 61.713 62.100 -0.231 0.000 1.032 260 T CB 1.338 70.093 68.868 -0.189 0.000 1.027 260 T HN 0.483 nan 8.240 nan 0.000 0.456 261 V N 3.394 123.265 119.914 -0.071 0.000 2.769 261 V HA 0.723 4.843 4.120 0.000 0.000 0.312 261 V C -0.169 175.958 176.094 0.055 0.000 1.061 261 V CA -0.925 61.360 62.300 -0.025 0.000 0.931 261 V CB 2.327 34.205 31.823 0.091 0.000 1.010 261 V HN 0.697 nan 8.190 nan 0.000 0.433 262 R N 2.741 123.312 120.500 0.119 0.000 2.631 262 R HA 0.501 4.841 4.340 0.000 0.000 0.289 262 R C -1.821 174.567 176.300 0.147 0.000 1.303 262 R CA -0.296 55.867 56.100 0.105 0.000 0.989 262 R CB 1.777 32.119 30.300 0.070 0.000 1.208 262 R HN 0.568 nan 8.270 nan 0.000 0.461 263 V N 3.646 123.651 119.914 0.150 0.000 2.488 263 V HA 0.571 4.691 4.120 0.000 0.000 0.277 263 V C 0.943 177.110 176.094 0.121 0.000 1.046 263 V CA -0.075 62.315 62.300 0.149 0.000 0.986 263 V CB 1.123 33.044 31.823 0.162 0.000 0.989 263 V HN 0.884 nan 8.190 nan 0.000 0.475 264 G N 2.155 111.024 108.800 0.114 0.000 3.243 264 G HA2 0.831 4.791 3.960 0.000 0.000 0.248 264 G HA3 0.831 4.791 3.960 0.000 0.000 0.248 264 G C 0.112 175.078 174.900 0.110 0.000 1.267 264 G CA -0.004 45.156 45.100 0.100 0.000 0.906 264 G HN 1.437 nan 8.290 nan 0.000 0.592 265 G N -2.076 106.783 108.800 0.098 0.000 2.542 265 G HA2 -0.044 3.916 3.960 0.000 0.000 0.235 265 G HA3 -0.044 3.916 3.960 0.000 0.000 0.235 265 G C 0.737 175.717 174.900 0.133 0.000 1.286 265 G CA 0.542 45.703 45.100 0.102 0.000 0.904 265 G HN 1.480 nan 8.290 nan 0.000 0.577 266 V N 0.349 120.348 119.914 0.141 0.000 3.608 266 V HA 0.542 4.662 4.120 0.000 0.000 0.269 266 V C 1.522 177.818 176.094 0.337 0.000 1.245 266 V CA 2.109 64.523 62.300 0.189 0.000 1.138 266 V CB 0.101 31.966 31.823 0.071 0.000 0.841 266 V HN 2.242 nan 8.190 nan 0.000 0.451 267 A N -0.052 122.953 122.820 0.308 0.000 3.346 267 A HA 0.464 4.784 4.320 0.000 0.000 0.222 267 A C 0.403 178.174 177.584 0.312 0.000 1.138 267 A CA 0.164 52.461 52.037 0.433 0.000 1.074 267 A CB 0.006 19.222 19.000 0.359 0.000 1.347 267 A HN 1.254 nan 8.150 nan 0.000 0.751 268 V N -0.746 119.347 119.914 0.298 0.000 5.562 268 V HA -0.378 3.742 4.120 0.000 0.000 0.232 268 V C 0.468 176.649 176.094 0.144 0.000 0.694 268 V CA 2.245 64.668 62.300 0.206 0.000 0.574 268 V CB -2.847 29.087 31.823 0.184 0.000 0.230 268 V HN 1.430 nan 8.190 nan 0.000 0.568 269 N N -0.339 118.438 118.700 0.128 0.000 2.360 269 N HA 0.132 4.872 4.740 0.000 0.000 0.211 269 N C 0.706 176.261 175.510 0.074 0.000 1.147 269 N CA 0.162 53.267 53.050 0.093 0.000 0.866 269 N CB 0.386 38.925 38.487 0.087 0.000 1.206 269 N HN 0.813 nan 8.380 nan 0.000 0.478 270 R N 1.184 121.733 120.500 0.083 0.000 2.310 270 R HA 0.380 4.720 4.340 0.000 0.000 0.324 270 R C -0.972 175.379 176.300 0.085 0.000 0.955 270 R CA -0.568 55.574 56.100 0.069 0.000 0.830 270 R CB 0.605 30.945 30.300 0.065 0.000 1.154 270 R HN 0.091 nan 8.270 nan 0.000 0.458 271 I N 5.214 125.828 120.570 0.073 0.000 2.421 271 I HA -0.004 4.166 4.170 0.000 0.000 0.291 271 I C -0.161 176.028 176.117 0.120 0.000 1.089 271 I CA 0.250 61.619 61.300 0.114 0.000 1.354 271 I CB 1.114 39.161 38.000 0.079 0.000 1.413 271 I HN 0.794 nan 8.210 nan 0.000 0.513 272 D N 4.245 124.728 120.400 0.138 0.000 2.389 272 D HA 0.088 4.728 4.640 0.000 0.000 0.206 272 D C 0.145 176.521 176.300 0.125 0.000 1.055 272 D CA 0.573 54.641 54.000 0.113 0.000 0.856 272 D CB 0.483 41.337 40.800 0.091 0.000 0.957 272 D HN 0.415 nan 8.370 nan 0.000 0.509 273 E N -0.237 120.066 120.200 0.172 0.000 2.311 273 E HA 0.223 4.573 4.350 0.000 0.000 0.281 273 E C -1.888 174.842 176.600 0.216 0.000 0.905 273 E CA -0.632 55.856 56.400 0.146 0.000 0.778 273 E CB 1.159 30.900 29.700 0.068 0.000 1.240 273 E HN -0.020 nan 8.360 nan 0.000 0.410 274 W N 6.865 128.153 121.300 -0.021 0.000 1.608 274 W HA 0.362 5.022 4.660 0.000 0.000 0.308 274 W C -1.212 175.272 176.519 -0.058 0.000 0.925 274 W CA -0.414 56.923 57.345 -0.013 0.000 1.614 274 W CB 0.625 30.140 29.460 0.092 0.000 1.796 274 W HN 0.416 nan 8.180 nan 0.000 0.407 275 K N 2.413 122.599 120.400 -0.357 0.000 2.235 275 K HA 0.616 4.936 4.320 0.000 0.000 0.266 275 K C -1.014 175.193 176.600 -0.655 0.000 0.980 275 K CA -0.314 55.794 56.287 -0.299 0.000 0.849 275 K CB 1.848 34.230 32.500 -0.197 0.000 1.098 275 K HN -0.066 nan 8.250 nan 0.000 0.445 276 F N -0.265 119.537 119.950 -0.247 0.000 2.620 276 F HA 0.385 4.912 4.527 0.000 0.000 0.320 276 F C 0.560 176.266 175.800 -0.157 0.000 1.069 276 F CA -1.144 56.683 58.000 -0.288 0.000 0.953 276 F CB 1.720 40.495 39.000 -0.374 0.000 1.322 276 F HN 0.520 nan 8.300 nan 0.000 0.479 277 A N 1.133 123.986 122.820 0.056 0.000 2.346 277 A HA 0.377 4.697 4.320 0.000 0.000 0.242 277 A C -0.559 177.037 177.584 0.020 0.000 1.323 277 A CA 0.262 52.311 52.037 0.020 0.000 0.940 277 A CB -1.070 17.930 19.000 0.000 0.000 0.943 277 A HN 0.656 nan 8.150 nan 0.000 0.501 278 E N -0.521 119.700 120.200 0.034 0.000 3.198 278 E HA 0.120 4.470 4.350 0.000 0.000 0.350 278 E C -2.811 173.786 176.600 -0.005 0.000 1.074 278 E CA -1.248 55.155 56.400 0.005 0.000 0.666 278 E CB -1.299 28.387 29.700 -0.022 0.000 1.304 278 E HN 0.147 nan 8.360 nan 0.000 0.459 301 H N 1.422 120.493 119.070 0.002 0.000 2.307 301 H HA 0.116 4.673 4.556 0.000 0.000 0.303 301 H C -0.341 175.079 175.328 0.153 0.000 1.073 301 H CA 2.338 58.404 56.048 0.030 0.000 1.338 301 H CB -0.993 28.712 29.762 -0.095 0.000 1.389 301 H HN 0.209 nan 8.280 nan 0.000 0.503 302 P HA -0.206 nan 4.420 nan 0.000 0.217 302 P C 1.875 179.332 177.300 0.263 0.000 1.158 302 P CA 1.285 64.513 63.100 0.213 0.000 0.887 302 P CB 0.003 31.773 31.700 0.117 0.000 0.792 303 L N -1.990 119.341 121.223 0.181 0.000 1.989 303 L HA -0.249 4.091 4.340 0.000 0.000 0.211 303 L C 2.537 179.466 176.870 0.097 0.000 1.071 303 L CA 1.807 56.730 54.840 0.137 0.000 0.749 303 L CB -0.925 41.185 42.059 0.084 0.000 0.890 303 L HN -0.039 nan 8.230 nan 0.000 0.431 304 Y N -0.775 119.502 120.300 -0.038 0.000 2.228 304 Y HA -0.360 4.190 4.550 0.000 0.000 0.285 304 Y C 2.072 177.852 175.900 -0.200 0.000 1.178 304 Y CA 1.988 59.996 58.100 -0.153 0.000 1.202 304 Y CB -0.428 37.866 38.460 -0.277 0.000 0.974 304 Y HN 0.227 nan 8.280 nan 0.000 0.527 305 Y N -0.222 119.993 120.300 -0.142 0.000 2.475 305 Y HA -0.106 4.444 4.550 0.000 0.000 0.289 305 Y C 2.319 177.954 175.900 -0.440 0.000 1.121 305 Y CA 1.212 59.143 58.100 -0.282 0.000 1.257 305 Y CB -0.334 37.997 38.460 -0.215 0.000 1.026 305 Y HN 0.199 nan 8.280 nan 0.000 0.555 306 D N 0.399 120.638 120.400 -0.269 0.000 2.108 306 D HA -0.275 4.365 4.640 0.000 0.000 0.190 306 D C 2.027 178.187 176.300 -0.233 0.000 0.995 306 D CA 1.741 55.568 54.000 -0.288 0.000 0.834 306 D CB -0.616 40.150 40.800 -0.057 0.000 0.967 306 D HN 0.326 nan 8.370 nan 0.000 0.446 307 N N -0.116 118.435 118.700 -0.247 0.000 2.037 307 N HA -0.197 4.543 4.740 0.000 0.000 0.196 307 N C 2.070 177.399 175.510 -0.302 0.000 1.034 307 N CA 2.551 55.449 53.050 -0.253 0.000 0.861 307 N CB -0.207 38.104 38.487 -0.293 0.000 1.039 307 N HN 0.113 nan 8.380 nan 0.000 0.427 308 V N 1.873 121.469 119.914 -0.530 0.000 2.250 308 V HA -0.286 3.834 4.120 0.000 0.000 0.253 308 V C 2.454 178.365 176.094 -0.305 0.000 1.065 308 V CA 2.112 64.009 62.300 -0.673 0.000 1.039 308 V CB -0.616 30.724 31.823 -0.805 0.000 0.647 308 V HN 0.344 nan 8.190 nan 0.000 0.446 309 I N 0.052 120.527 120.570 -0.157 0.000 2.233 309 I HA -0.163 4.007 4.170 0.000 0.000 0.243 309 I C 2.390 178.472 176.117 -0.059 0.000 1.093 309 I CA 1.419 62.683 61.300 -0.061 0.000 1.380 309 I CB -0.702 37.282 38.000 -0.027 0.000 1.067 309 I HN 0.290 nan 8.210 nan 0.000 0.413 310 N N 0.660 119.319 118.700 -0.069 0.000 2.091 310 N HA -0.248 4.492 4.740 0.000 0.000 0.193 310 N C 1.963 177.459 175.510 -0.024 0.000 1.021 310 N CA 1.683 54.711 53.050 -0.037 0.000 0.862 310 N CB -0.907 37.557 38.487 -0.038 0.000 1.018 310 N HN 0.472 nan 8.380 nan 0.000 0.429 311 C N 0.798 120.086 119.300 -0.020 0.000 2.436 311 C HA 0.018 4.478 4.460 0.000 0.000 0.277 311 C C 2.582 177.589 174.990 0.029 0.000 1.241 311 C CA 0.364 59.405 59.018 0.039 0.000 1.721 311 C CB -1.204 26.636 27.740 0.167 0.000 2.043 311 C HN 0.433 nan 8.230 nan 0.000 0.472 312 L N 0.226 121.456 121.223 0.011 0.000 2.353 312 L HA -0.036 4.304 4.340 0.000 0.000 0.220 312 L C 2.530 179.375 176.870 -0.042 0.000 1.133 312 L CA 1.079 55.889 54.840 -0.051 0.000 0.798 312 L CB -0.539 41.465 42.059 -0.092 0.000 0.922 312 L HN 0.350 nan 8.230 nan 0.000 0.445 313 R N 0.221 120.705 120.500 -0.027 0.000 2.328 313 R HA 0.081 4.421 4.340 0.000 0.000 0.206 313 R C 1.339 177.633 176.300 -0.010 0.000 0.990 313 R CA 0.521 56.610 56.100 -0.018 0.000 1.085 313 R CB -0.208 30.084 30.300 -0.014 0.000 0.998 313 R HN 0.371 nan 8.270 nan 0.000 0.484 314 G N 1.134 109.928 108.800 -0.011 0.000 2.203 314 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 314 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 314 G C 0.237 175.135 174.900 -0.004 0.000 1.012 314 G CA 0.820 45.916 45.100 -0.007 0.000 0.749 314 G HN 0.334 nan 8.290 nan 0.000 0.512 315 D N -0.466 119.932 120.400 -0.004 0.000 2.146 315 D HA 0.089 4.729 4.640 0.000 0.000 0.209 315 D C 2.091 178.390 176.300 -0.002 0.000 0.973 315 D CA 1.301 55.300 54.000 -0.003 0.000 0.860 315 D CB -0.254 40.544 40.800 -0.003 0.000 1.015 315 D HN 0.504 nan 8.370 nan 0.000 0.465 316 C N 0.820 120.119 119.300 -0.002 0.000 2.551 316 C HA 0.451 4.911 4.460 0.000 0.000 0.377 316 C C 0.758 175.749 174.990 0.002 0.000 1.622 316 C CA -0.845 58.173 59.018 0.000 0.000 1.980 316 C CB 1.047 28.785 27.740 -0.003 0.000 1.946 316 C HN 0.180 nan 8.230 nan 0.000 0.525 317 E N 0.720 120.922 120.200 0.002 0.000 2.243 317 E HA 0.405 4.755 4.350 0.000 0.000 0.260 317 E C -2.560 174.051 176.600 0.018 0.000 0.985 317 E CA -1.407 54.991 56.400 -0.003 0.000 0.858 317 E CB 0.687 30.382 29.700 -0.009 0.000 1.210 317 E HN 0.375 nan 8.360 nan 0.000 0.411 318 P HA 0.093 nan 4.420 nan 0.000 0.271 318 P C 0.246 177.563 177.300 0.028 0.000 1.220 318 P CA 0.285 63.430 63.100 0.075 0.000 0.768 318 P CB 0.720 32.374 31.700 -0.076 0.000 0.848 319 E N 0.917 121.119 120.200 0.003 0.000 2.077 319 E HA -0.072 4.278 4.350 0.000 0.000 0.193 319 E C -0.054 176.551 176.600 0.008 0.000 0.989 319 E CA 1.226 57.614 56.400 -0.021 0.000 0.800 319 E CB 0.070 29.716 29.700 -0.089 0.000 0.746 319 E HN 0.435 nan 8.360 nan 0.000 0.452 320 T N 2.312 116.895 114.554 0.048 0.000 3.064 320 T HA 0.084 4.434 4.350 0.000 0.000 0.367 320 T C -0.828 173.929 174.700 0.095 0.000 1.202 320 T CA -0.739 61.406 62.100 0.075 0.000 1.133 320 T CB 0.730 69.673 68.868 0.126 0.000 1.074 320 T HN 0.148 nan 8.240 nan 0.000 0.519 321 D N 1.542 121.950 120.400 0.013 0.000 2.478 321 D HA 0.338 4.978 4.640 0.000 0.000 0.274 321 D C 1.689 177.970 176.300 -0.031 0.000 1.234 321 D CA -0.545 53.416 54.000 -0.065 0.000 1.069 321 D CB 0.000 40.725 40.800 -0.126 0.000 1.113 321 D HN 0.346 nan 8.370 nan 0.000 0.571 322 G N -0.863 107.899 108.800 -0.065 0.000 2.408 322 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 322 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 322 G C 1.619 176.504 174.900 -0.025 0.000 1.150 322 G CA 0.342 45.415 45.100 -0.045 0.000 0.776 322 G HN 0.403 nan 8.290 nan 0.000 0.542 323 R N -0.188 120.297 120.500 -0.026 0.000 2.115 323 R HA -0.011 4.329 4.340 0.000 0.000 0.230 323 R C 2.424 178.742 176.300 0.031 0.000 1.111 323 R CA 1.152 57.252 56.100 0.000 0.000 0.976 323 R CB -0.117 30.181 30.300 -0.003 0.000 0.870 323 R HN 0.302 nan 8.270 nan 0.000 0.445 324 E N -0.024 120.193 120.200 0.029 0.000 2.077 324 E HA -0.113 4.237 4.350 0.000 0.000 0.193 324 E C 1.869 178.499 176.600 0.051 0.000 0.989 324 E CA 1.629 58.056 56.400 0.046 0.000 0.800 324 E CB -0.452 29.269 29.700 0.035 0.000 0.746 324 E HN 0.360 nan 8.360 nan 0.000 0.452 325 G N 0.356 109.180 108.800 0.040 0.000 2.432 325 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 325 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 325 G C 1.542 176.486 174.900 0.073 0.000 1.135 325 G CA 0.605 45.732 45.100 0.044 0.000 0.767 325 G HN 0.288 nan 8.290 nan 0.000 0.550 326 L N -0.492 120.782 121.223 0.085 0.000 2.141 326 L HA -0.081 4.259 4.340 0.000 0.000 0.209 326 L C 3.008 180.013 176.870 0.226 0.000 1.094 326 L CA 0.988 55.932 54.840 0.173 0.000 0.763 326 L CB -0.232 41.906 42.059 0.132 0.000 0.908 326 L HN 0.249 nan 8.230 nan 0.000 0.437 327 Q N 0.083 119.964 119.800 0.136 0.000 2.050 327 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 327 Q C 2.450 178.491 176.000 0.070 0.000 0.980 327 Q CA 2.300 58.164 55.803 0.101 0.000 0.840 327 Q CB -0.142 28.654 28.738 0.097 0.000 0.898 327 Q HN 0.558 nan 8.270 nan 0.000 0.424 328 S N -0.648 115.095 115.700 0.073 0.000 2.406 328 S HA -0.097 4.373 4.470 0.000 0.000 0.228 328 S C 1.798 176.414 174.600 0.027 0.000 1.020 328 S CA 0.868 59.095 58.200 0.045 0.000 0.965 328 S CB -0.402 62.825 63.200 0.045 0.000 0.798 328 S HN 0.366 nan 8.310 nan 0.000 0.488 329 L N 2.046 123.319 121.223 0.084 0.000 2.141 329 L HA 0.262 4.602 4.340 0.000 0.000 0.209 329 L C 2.548 179.450 176.870 0.053 0.000 1.094 329 L CA 1.475 56.383 54.840 0.113 0.000 0.763 329 L CB -1.145 41.038 42.059 0.207 0.000 0.908 329 L HN 0.341 nan 8.230 nan 0.000 0.437 330 A N -0.599 122.205 122.820 -0.027 0.000 1.898 330 A HA -0.140 4.180 4.320 0.000 0.000 0.216 330 A C 2.324 179.690 177.584 -0.363 0.000 1.181 330 A CA 1.780 53.519 52.037 -0.496 0.000 0.620 330 A CB -0.803 17.894 19.000 -0.505 0.000 0.819 330 A HN 0.476 nan 8.150 nan 0.000 0.442 331 L N -0.566 120.533 121.223 -0.207 0.000 2.027 331 L HA -0.126 4.214 4.340 0.000 0.000 0.206 331 L C 2.522 179.262 176.870 -0.215 0.000 1.074 331 L CA 1.387 56.109 54.840 -0.196 0.000 0.745 331 L CB -0.444 41.544 42.059 -0.119 0.000 0.898 331 L HN 0.418 nan 8.230 nan 0.000 0.433 332 L N -0.664 120.445 121.223 -0.191 0.000 2.043 332 L HA -0.275 4.065 4.340 0.000 0.000 0.212 332 L C 2.447 179.096 176.870 -0.367 0.000 1.075 332 L CA 1.859 56.519 54.840 -0.300 0.000 0.752 332 L CB -0.802 41.098 42.059 -0.266 0.000 0.891 332 L HN 0.274 nan 8.230 nan 0.000 0.432 333 T N -0.629 113.762 114.554 -0.271 0.000 2.857 333 T HA -0.060 4.291 4.350 0.000 0.000 0.266 333 T C 2.003 176.555 174.700 -0.248 0.000 1.048 333 T CA 1.053 63.019 62.100 -0.224 0.000 1.139 333 T CB -0.146 68.559 68.868 -0.271 0.000 0.874 333 T HN 0.435 nan 8.240 nan 0.000 0.455 334 A N 1.271 123.906 122.820 -0.308 0.000 1.902 334 A HA 0.000 4.320 4.320 0.000 0.000 0.217 334 A C 2.248 179.677 177.584 -0.258 0.000 1.181 334 A CA 1.118 52.983 52.037 -0.287 0.000 0.623 334 A CB -0.766 18.056 19.000 -0.297 0.000 0.818 334 A HN 0.501 nan 8.150 nan 0.000 0.443 335 I N -1.788 118.619 120.570 -0.272 0.000 2.226 335 I HA -0.266 3.904 4.170 0.000 0.000 0.245 335 I C 2.369 178.394 176.117 -0.154 0.000 1.100 335 I CA 1.303 62.426 61.300 -0.294 0.000 1.374 335 I CB -0.325 37.422 38.000 -0.422 0.000 1.057 335 I HN 0.344 nan 8.210 nan 0.000 0.413 336 Y N 1.018 121.164 120.300 -0.256 0.000 2.263 336 Y HA -0.073 4.477 4.550 0.000 0.000 0.292 336 Y C 2.672 178.431 175.900 -0.236 0.000 1.130 336 Y CA 0.880 58.860 58.100 -0.200 0.000 1.179 336 Y CB -0.632 37.762 38.460 -0.110 0.000 0.998 336 Y HN 0.091 nan 8.280 nan 0.000 0.532 337 R N -1.090 119.360 120.500 -0.083 0.000 2.075 337 R HA -0.130 4.210 4.340 0.000 0.000 0.232 337 R C 2.628 178.801 176.300 -0.211 0.000 1.126 337 R CA 1.380 57.387 56.100 -0.155 0.000 0.963 337 R CB -0.558 29.642 30.300 -0.165 0.000 0.858 337 R HN 0.111 nan 8.270 nan 0.000 0.435 338 S N 0.531 116.067 115.700 -0.274 0.000 2.356 338 S HA -0.152 4.318 4.470 0.000 0.000 0.223 338 S C 2.075 176.394 174.600 -0.468 0.000 1.032 338 S CA 1.282 59.228 58.200 -0.423 0.000 1.005 338 S CB -0.147 62.721 63.200 -0.553 0.000 0.867 338 S HN 0.442 nan 8.310 nan 0.000 0.449 339 A N 1.748 124.354 122.820 -0.357 0.000 1.908 339 A HA -0.122 4.198 4.320 0.000 0.000 0.218 339 A C 2.234 179.710 177.584 -0.179 0.000 1.181 339 A CA 1.768 53.649 52.037 -0.259 0.000 0.627 339 A CB -0.722 18.191 19.000 -0.145 0.000 0.818 339 A HN 0.630 nan 8.150 nan 0.000 0.445 340 R N -0.725 119.664 120.500 -0.184 0.000 2.073 340 R HA -0.108 4.232 4.340 0.000 0.000 0.229 340 R C 0.687 176.910 176.300 -0.127 0.000 1.120 340 R CA 1.667 57.672 56.100 -0.158 0.000 0.967 340 R CB -0.164 30.010 30.300 -0.210 0.000 0.862 340 R HN 0.401 nan 8.270 nan 0.000 0.436 341 D N -1.082 119.228 120.400 -0.150 0.000 2.354 341 D HA 0.111 4.751 4.640 0.000 0.000 0.209 341 D C 0.800 177.047 176.300 -0.088 0.000 1.015 341 D CA 0.978 54.911 54.000 -0.112 0.000 0.867 341 D CB 0.653 41.384 40.800 -0.115 0.000 0.933 341 D HN 0.500 nan 8.370 nan 0.000 0.520 342 G N 0.736 109.459 108.800 -0.129 0.000 2.176 342 G HA2 -0.219 3.741 3.960 0.000 0.000 0.252 342 G HA3 -0.219 3.741 3.960 0.000 0.000 0.252 342 G C 0.012 174.957 174.900 0.076 0.000 1.024 342 G CA 0.470 45.557 45.100 -0.022 0.000 0.755 342 G HN 0.360 nan 8.290 nan 0.000 0.507 343 V N -0.628 119.240 119.914 -0.078 0.000 3.049 343 V HA 0.681 4.801 4.120 0.000 0.000 0.309 343 V C 0.691 176.757 176.094 -0.047 0.000 1.148 343 V CA -0.992 61.334 62.300 0.043 0.000 0.990 343 V CB 1.896 33.706 31.823 -0.023 0.000 1.039 343 V HN 0.580 nan 8.190 nan 0.000 0.430 344 R N 4.336 124.904 120.500 0.113 0.000 2.522 344 R HA 0.298 4.638 4.340 0.000 0.000 0.284 344 R C -1.028 175.226 176.300 -0.077 0.000 1.032 344 R CA -0.008 56.118 56.100 0.045 0.000 1.049 344 R CB 0.346 30.686 30.300 0.066 0.000 0.956 344 R HN 0.526 nan 8.270 nan 0.000 0.422 345 I N 7.790 128.278 120.570 -0.137 0.000 2.382 345 I HA 0.353 4.523 4.170 0.000 0.000 0.286 345 I C -2.191 173.832 176.117 -0.156 0.000 1.002 345 I CA -2.770 58.435 61.300 -0.158 0.000 1.135 345 I CB 1.420 39.295 38.000 -0.207 0.000 1.288 345 I HN 0.630 nan 8.210 nan 0.000 0.448 346 P HA 0.535 nan 4.420 nan 0.000 0.283 346 P C -0.988 176.220 177.300 -0.153 0.000 1.271 346 P CA -0.618 62.405 63.100 -0.129 0.000 0.841 346 P CB 1.971 33.616 31.700 -0.092 0.000 1.122 347 L N 1.596 122.729 121.223 -0.150 0.000 2.333 347 L HA 0.542 4.882 4.340 0.000 0.000 0.269 347 L C -1.970 174.839 176.870 -0.101 0.000 1.010 347 L CA -2.219 52.528 54.840 -0.156 0.000 0.818 347 L CB 1.825 43.780 42.059 -0.172 0.000 1.306 347 L HN 0.291 nan 8.230 nan 0.000 0.430 348 P HA 0.270 nan 4.420 nan 0.000 0.278 348 P C -0.784 176.458 177.300 -0.097 0.000 1.238 348 P CA -0.423 62.631 63.100 -0.077 0.000 0.794 348 P CB 0.817 32.514 31.700 -0.006 0.000 0.955 349 L N 1.557 122.672 121.223 -0.181 0.000 2.464 349 L HA 0.178 4.518 4.340 0.000 0.000 0.264 349 L C 1.169 178.068 176.870 0.049 0.000 1.199 349 L CA -0.452 54.275 54.840 -0.189 0.000 0.818 349 L CB -0.146 41.547 42.059 -0.610 0.000 1.102 349 L HN 0.332 nan 8.230 nan 0.000 0.473 350 D N 0.000 120.446 120.400 0.076 0.000 6.856 350 D HA 0.000 4.640 4.640 0.000 0.000 0.175 350 D CA 0.000 54.084 54.000 0.140 0.000 0.868 350 D CB 0.000 40.850 40.800 0.083 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683