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 3nrj_1_D DATA FIRST_RESID 9 DATA SEQUENCE DLMQRGKAIK LAVFDVDGVL TDGRLYFMED GSEIKTFNTL DGQGIKMLIA DATA SEQUENCE SGVTTAIISG RKTAIVERRA KSLGIEHLFQ GREDKLVVLD KLLAELQLGY DATA SEQUENCE EQVAYLGDDL PDLPVIRRVG LGMAVANAAS FVREHAHGIT RAQGGEGAAR DATA SEQUENCE EFCELILSAQ GNLEAAHSVY LE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.281 176.300 -0.032 0.000 2.045 9 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 9 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 10 L N 2.553 123.769 121.223 -0.012 0.000 2.046 10 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 10 L C 2.829 179.690 176.870 -0.015 0.000 1.077 10 L CA 1.460 56.299 54.840 -0.003 0.000 0.747 10 L CB -0.366 41.709 42.059 0.026 0.000 0.896 10 L HN 0.573 nan 8.230 nan 0.000 0.432 11 M N -0.291 119.300 119.600 -0.015 0.000 2.149 11 M HA -0.274 4.206 4.480 -0.000 0.000 0.261 11 M C 2.248 178.532 176.300 -0.027 0.000 1.064 11 M CA 1.822 57.110 55.300 -0.021 0.000 1.102 11 M CB -0.035 32.556 32.600 -0.015 0.000 1.369 11 M HN 0.138 nan 8.290 nan 0.000 0.408 12 Q N 0.587 120.370 119.800 -0.028 0.000 2.083 12 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 12 Q C 1.872 177.849 176.000 -0.039 0.000 0.969 12 Q CA 1.842 57.626 55.803 -0.032 0.000 0.838 12 Q CB -0.130 28.588 28.738 -0.033 0.000 0.900 12 Q HN 0.550 nan 8.270 nan 0.000 0.436 13 R N -0.948 119.523 120.500 -0.048 0.000 2.189 13 R HA 0.002 4.342 4.340 -0.000 0.000 0.223 13 R C 2.082 178.359 176.300 -0.038 0.000 1.092 13 R CA 0.972 57.040 56.100 -0.053 0.000 0.989 13 R CB -0.338 29.915 30.300 -0.078 0.000 0.876 13 R HN 0.389 nan 8.270 nan 0.000 0.457 14 G N 0.982 109.757 108.800 -0.043 0.000 2.511 14 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 14 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 14 G C 1.080 175.949 174.900 -0.051 0.000 1.133 14 G CA 0.150 45.215 45.100 -0.059 0.000 0.792 14 G HN 0.225 nan 8.290 nan 0.000 0.539 15 K N 0.597 120.975 120.400 -0.038 0.000 2.057 15 K HA 0.005 4.324 4.320 -0.000 0.000 0.207 15 K C 2.539 179.124 176.600 -0.025 0.000 1.049 15 K CA 1.170 57.439 56.287 -0.030 0.000 0.931 15 K CB -0.119 32.366 32.500 -0.025 0.000 0.714 15 K HN 0.265 nan 8.250 nan 0.000 0.440 16 A N 1.028 123.837 122.820 -0.020 0.000 2.251 16 A HA 0.088 4.408 4.320 -0.000 0.000 0.209 16 A C 0.524 178.104 177.584 -0.006 0.000 1.187 16 A CA -0.069 51.962 52.037 -0.010 0.000 0.823 16 A CB -0.039 18.958 19.000 -0.004 0.000 0.846 16 A HN 0.045 nan 8.150 nan 0.000 0.486 17 I N 0.619 121.179 120.570 -0.016 0.000 2.533 17 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 17 I C 0.709 176.822 176.117 -0.007 0.000 1.109 17 I CA 0.432 61.723 61.300 -0.014 0.000 1.412 17 I CB 0.853 38.823 38.000 -0.050 0.000 1.396 17 I HN 0.134 nan 8.210 nan 0.000 0.543 18 K N 4.663 125.069 120.400 0.011 0.000 2.474 18 K HA 0.272 4.592 4.320 -0.000 0.000 0.204 18 K C -0.241 176.382 176.600 0.039 0.000 1.220 18 K CA 0.052 56.351 56.287 0.021 0.000 0.966 18 K CB 0.706 33.219 32.500 0.022 0.000 1.049 18 K HN 0.429 nan 8.250 nan 0.000 0.554 19 L N 0.527 121.778 121.223 0.047 0.000 2.381 19 L HA 0.627 4.966 4.340 -0.000 0.000 0.274 19 L C -1.639 175.271 176.870 0.067 0.000 0.988 19 L CA -0.690 54.194 54.840 0.073 0.000 0.824 19 L CB 1.878 43.984 42.059 0.079 0.000 1.263 19 L HN 0.028 nan 8.230 nan 0.000 0.410 20 A N 5.059 127.923 122.820 0.073 0.000 2.304 20 A HA 0.795 5.115 4.320 -0.000 0.000 0.314 20 A C -1.278 176.285 177.584 -0.035 0.000 1.187 20 A CA -0.527 51.520 52.037 0.015 0.000 0.810 20 A CB 1.279 20.267 19.000 -0.021 0.000 1.183 20 A HN 0.546 nan 8.150 nan 0.000 0.487 21 V N 2.615 122.432 119.914 -0.161 0.000 2.495 21 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 21 V C -0.974 174.691 176.094 -0.715 0.000 1.031 21 V CA -0.301 61.885 62.300 -0.191 0.000 0.871 21 V CB 1.006 32.879 31.823 0.084 0.000 0.988 21 V HN 0.718 nan 8.190 nan 0.000 0.432 22 F N 1.779 121.573 119.950 -0.260 0.000 2.482 22 F HA 0.477 5.004 4.527 -0.000 0.000 0.331 22 F C 0.365 175.977 175.800 -0.313 0.000 1.115 22 F CA -0.725 57.051 58.000 -0.373 0.000 0.955 22 F CB 1.484 40.390 39.000 -0.157 0.000 1.136 22 F HN 0.491 nan 8.300 nan 0.000 0.452 23 D N 1.193 121.467 120.400 -0.210 0.000 2.361 23 D HA 0.202 4.842 4.640 -0.000 0.000 0.239 23 D C 0.586 176.938 176.300 0.086 0.000 1.200 23 D CA 0.019 54.030 54.000 0.019 0.000 0.915 23 D CB 1.390 42.219 40.800 0.049 0.000 1.170 23 D HN 0.226 nan 8.370 nan 0.000 0.444 24 V N 0.909 120.888 119.914 0.109 0.000 2.465 24 V HA 0.019 4.139 4.120 -0.000 0.000 0.230 24 V C 0.372 176.526 176.094 0.099 0.000 1.084 24 V CA 0.681 63.058 62.300 0.128 0.000 1.092 24 V CB -0.407 31.505 31.823 0.149 0.000 0.730 24 V HN 0.591 nan 8.190 nan 0.000 0.491 25 D N 0.892 121.338 120.400 0.077 0.000 2.401 25 D HA 0.338 4.978 4.640 -0.000 0.000 0.254 25 D C 1.083 177.406 176.300 0.038 0.000 1.192 25 D CA 1.317 55.343 54.000 0.042 0.000 0.885 25 D CB 1.036 41.858 40.800 0.037 0.000 1.147 25 D HN 0.623 nan 8.370 nan 0.000 0.478 26 G N 1.373 110.187 108.800 0.023 0.000 2.195 26 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.246 26 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.246 26 G C 0.856 175.772 174.900 0.027 0.000 0.984 26 G CA 0.297 45.410 45.100 0.022 0.000 0.633 26 G HN 0.478 nan 8.290 nan 0.000 0.525 27 V N 0.129 120.065 119.914 0.037 0.000 2.950 27 V HA 0.335 4.455 4.120 -0.000 0.000 0.231 27 V C 2.392 178.520 176.094 0.057 0.000 1.205 27 V CA 1.286 63.608 62.300 0.038 0.000 1.239 27 V CB -0.124 31.715 31.823 0.027 0.000 1.050 27 V HN 0.227 nan 8.190 nan 0.000 0.498 28 L N 0.931 122.203 121.223 0.082 0.000 2.509 28 L HA 0.141 4.480 4.340 -0.000 0.000 0.222 28 L C 1.116 178.069 176.870 0.138 0.000 1.123 28 L CA 0.922 55.836 54.840 0.123 0.000 0.856 28 L CB -0.276 41.894 42.059 0.186 0.000 0.985 28 L HN 0.575 nan 8.230 nan 0.000 0.456 29 T N -5.117 109.464 114.554 0.045 0.000 2.888 29 T HA 0.214 4.564 4.350 -0.000 0.000 0.288 29 T C 0.308 175.001 174.700 -0.013 0.000 1.063 29 T CA -0.548 61.525 62.100 -0.045 0.000 1.010 29 T CB 1.798 70.591 68.868 -0.125 0.000 1.214 29 T HN 0.085 nan 8.240 nan 0.000 0.533 30 D N -0.969 119.419 120.400 -0.019 0.000 2.352 30 D HA 0.230 4.870 4.640 -0.000 0.000 0.232 30 D C 1.609 177.902 176.300 -0.011 0.000 1.055 30 D CA 0.580 54.577 54.000 -0.005 0.000 0.891 30 D CB -0.765 40.036 40.800 0.001 0.000 0.897 30 D HN 1.293 nan 8.370 nan 0.000 0.529 31 G N -0.051 108.740 108.800 -0.015 0.000 2.195 31 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 31 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 31 G C 0.324 175.200 174.900 -0.040 0.000 0.984 31 G CA -0.177 44.913 45.100 -0.015 0.000 0.633 31 G HN 0.439 nan 8.290 nan 0.000 0.525 32 R N -0.111 120.352 120.500 -0.062 0.000 2.441 32 R HA 0.603 4.943 4.340 -0.000 0.000 0.284 32 R C 0.001 176.214 176.300 -0.146 0.000 1.070 32 R CA -0.253 55.761 56.100 -0.144 0.000 1.047 32 R CB 0.647 30.803 30.300 -0.240 0.000 1.016 32 R HN 0.249 nan 8.270 nan 0.000 0.477 33 L N 4.285 125.377 121.223 -0.218 0.000 2.305 33 L HA 0.390 4.730 4.340 -0.000 0.000 0.284 33 L C -0.926 175.661 176.870 -0.472 0.000 1.013 33 L CA -0.726 53.935 54.840 -0.297 0.000 0.819 33 L CB 0.967 42.903 42.059 -0.206 0.000 1.227 33 L HN 0.501 nan 8.230 nan 0.000 0.417 34 Y N 2.906 122.899 120.300 -0.512 0.000 2.326 34 Y HA 0.486 5.036 4.550 -0.000 0.000 0.337 34 Y C -0.360 175.207 175.900 -0.556 0.000 1.023 34 Y CA -0.352 57.529 58.100 -0.365 0.000 1.143 34 Y CB 1.240 39.564 38.460 -0.227 0.000 1.183 34 Y HN 0.308 nan 8.280 nan 0.000 0.485 35 F N 3.003 123.011 119.950 0.097 0.000 2.540 35 F HA 0.543 5.070 4.527 -0.000 0.000 0.317 35 F C -0.103 175.729 175.800 0.054 0.000 1.104 35 F CA -1.076 56.960 58.000 0.061 0.000 0.913 35 F CB 1.485 40.500 39.000 0.026 0.000 1.170 35 F HN 0.322 nan 8.300 nan 0.000 0.450 36 M N 1.707 121.450 119.600 0.238 0.000 2.371 36 M HA 0.298 4.777 4.480 -0.000 0.000 0.301 36 M C 1.216 177.589 176.300 0.122 0.000 1.173 36 M CA -0.376 55.010 55.300 0.143 0.000 1.020 36 M CB 1.149 33.806 32.600 0.096 0.000 1.490 36 M HN 0.679 nan 8.290 nan 0.000 0.485 37 E N 0.949 121.195 120.200 0.077 0.000 2.058 37 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 37 E C 1.141 177.767 176.600 0.042 0.000 0.997 37 E CA 1.852 58.282 56.400 0.050 0.000 0.801 37 E CB -0.161 29.560 29.700 0.035 0.000 0.746 37 E HN 0.770 nan 8.360 nan 0.000 0.450 38 D N -0.851 119.576 120.400 0.046 0.000 2.351 38 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 38 D C 1.288 177.616 176.300 0.047 0.000 0.968 38 D CA 1.158 55.181 54.000 0.038 0.000 0.899 38 D CB 0.057 40.878 40.800 0.036 0.000 0.907 38 D HN 0.304 nan 8.370 nan 0.000 0.514 39 G N -0.682 108.163 108.800 0.074 0.000 2.201 39 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.212 39 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.212 39 G C 0.332 175.337 174.900 0.175 0.000 0.994 39 G CA 0.219 45.373 45.100 0.090 0.000 0.644 39 G HN 0.839 nan 8.290 nan 0.000 0.508 40 S N -0.023 115.767 115.700 0.149 0.000 2.617 40 S HA 0.704 5.174 4.470 -0.000 0.000 0.269 40 S C -0.046 174.648 174.600 0.158 0.000 1.292 40 S CA -0.323 57.959 58.200 0.137 0.000 1.010 40 S CB 2.183 65.429 63.200 0.077 0.000 0.944 40 S HN 0.433 nan 8.310 nan 0.000 0.536 41 E N 0.287 120.538 120.200 0.084 0.000 2.227 41 E HA 0.577 4.926 4.350 -0.000 0.000 0.268 41 E C -0.799 175.759 176.600 -0.070 0.000 0.990 41 E CA -0.699 55.672 56.400 -0.049 0.000 0.856 41 E CB 1.442 31.074 29.700 -0.113 0.000 1.159 41 E HN 0.567 nan 8.360 nan 0.000 0.401 42 I N 1.481 121.974 120.570 -0.128 0.000 2.509 42 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 42 I C -0.418 175.551 176.117 -0.246 0.000 1.020 42 I CA -0.720 60.466 61.300 -0.190 0.000 1.088 42 I CB 1.607 39.438 38.000 -0.283 0.000 1.267 42 I HN 0.194 nan 8.210 nan 0.000 0.430 43 K N 3.298 123.526 120.400 -0.287 0.000 2.375 43 K HA 0.638 4.958 4.320 -0.000 0.000 0.249 43 K C -0.845 175.411 176.600 -0.574 0.000 0.942 43 K CA -0.827 55.225 56.287 -0.391 0.000 0.806 43 K CB 2.531 34.812 32.500 -0.365 0.000 1.227 43 K HN 0.677 nan 8.250 nan 0.000 0.430 44 T N -0.828 113.342 114.554 -0.640 0.000 2.829 44 T HA 0.667 5.017 4.350 -0.000 0.000 0.280 44 T C -0.494 173.781 174.700 -0.710 0.000 0.999 44 T CA -0.627 61.150 62.100 -0.539 0.000 0.983 44 T CB 0.336 69.025 68.868 -0.299 0.000 0.968 44 T HN 0.288 nan 8.240 nan 0.000 0.446 45 F N 1.158 121.069 119.950 -0.065 0.000 2.712 45 F HA 0.630 5.157 4.527 -0.000 0.000 0.367 45 F C 0.538 176.308 175.800 -0.049 0.000 1.132 45 F CA -1.327 56.639 58.000 -0.056 0.000 1.066 45 F CB 1.430 40.389 39.000 -0.068 0.000 1.416 45 F HN 0.677 nan 8.300 nan 0.000 0.515 46 N N -0.773 118.028 118.700 0.168 0.000 2.258 46 N HA 0.148 4.888 4.740 -0.000 0.000 0.299 46 N C 0.306 175.841 175.510 0.043 0.000 1.047 46 N CA -0.027 53.066 53.050 0.071 0.000 0.814 46 N CB 2.160 40.676 38.487 0.048 0.000 1.413 46 N HN 0.739 nan 8.380 nan 0.000 0.478 47 T N 1.231 115.798 114.554 0.022 0.000 2.821 47 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 47 T C 2.083 176.780 174.700 -0.005 0.000 1.046 47 T CA 0.734 62.836 62.100 0.003 0.000 1.139 47 T CB -0.210 68.656 68.868 -0.003 0.000 0.871 47 T HN 0.481 nan 8.240 nan 0.000 0.454 48 L N 1.118 122.342 121.223 0.001 0.000 2.042 48 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 48 L C 2.713 179.586 176.870 0.005 0.000 1.076 48 L CA 1.724 56.565 54.840 0.002 0.000 0.749 48 L CB -0.741 41.325 42.059 0.012 0.000 0.893 48 L HN 0.215 nan 8.230 nan 0.000 0.432 49 D N 0.148 120.551 120.400 0.004 0.000 2.117 49 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 49 D C 2.125 178.392 176.300 -0.055 0.000 0.987 49 D CA 1.552 55.542 54.000 -0.016 0.000 0.829 49 D CB -0.434 40.352 40.800 -0.024 0.000 0.961 49 D HN 0.349 nan 8.370 nan 0.000 0.460 50 G N 0.594 109.361 108.800 -0.056 0.000 2.446 50 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 50 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 50 G C 1.619 176.492 174.900 -0.045 0.000 1.168 50 G CA 1.059 46.114 45.100 -0.075 0.000 0.771 50 G HN 0.249 nan 8.290 nan 0.000 0.551 51 Q N 0.753 120.539 119.800 -0.023 0.000 2.096 51 Q HA 0.040 4.380 4.340 -0.000 0.000 0.204 51 Q C 2.518 178.525 176.000 0.013 0.000 0.982 51 Q CA 2.231 58.031 55.803 -0.005 0.000 0.850 51 Q CB -0.984 27.742 28.738 -0.020 0.000 0.901 51 Q HN 0.313 nan 8.270 nan 0.000 0.422 52 G N 0.300 109.108 108.800 0.015 0.000 2.421 52 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 52 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 52 G C 1.446 176.373 174.900 0.046 0.000 1.171 52 G CA 0.933 46.059 45.100 0.042 0.000 0.775 52 G HN 0.419 nan 8.290 nan 0.000 0.543 53 I N 0.470 121.044 120.570 0.006 0.000 2.208 53 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 53 I C 2.802 178.928 176.117 0.015 0.000 1.097 53 I CA 1.234 62.534 61.300 -0.000 0.000 1.363 53 I CB -0.079 37.839 38.000 -0.137 0.000 1.051 53 I HN 0.099 nan 8.210 nan 0.000 0.413 54 K N 0.197 120.597 120.400 0.001 0.000 2.057 54 K HA -0.146 4.173 4.320 -0.000 0.000 0.207 54 K C 2.175 178.795 176.600 0.034 0.000 1.049 54 K CA 1.462 57.757 56.287 0.013 0.000 0.931 54 K CB -0.164 32.343 32.500 0.011 0.000 0.714 54 K HN 0.289 nan 8.250 nan 0.000 0.440 55 M N 0.360 119.988 119.600 0.046 0.000 2.117 55 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 55 M C 2.258 178.579 176.300 0.035 0.000 1.065 55 M CA 1.168 56.498 55.300 0.050 0.000 1.114 55 M CB -0.283 32.353 32.600 0.060 0.000 1.361 55 M HN 0.118 nan 8.290 nan 0.000 0.408 56 L N 0.875 122.123 121.223 0.042 0.000 2.017 56 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 56 L C 2.136 179.032 176.870 0.043 0.000 1.073 56 L CA 1.758 56.622 54.840 0.041 0.000 0.745 56 L CB -0.465 41.640 42.059 0.076 0.000 0.894 56 L HN 0.191 nan 8.230 nan 0.000 0.432 57 I N -0.224 120.377 120.570 0.053 0.000 2.194 57 I HA -0.346 3.824 4.170 -0.000 0.000 0.246 57 I C 2.500 178.633 176.117 0.027 0.000 1.093 57 I CA 1.388 62.714 61.300 0.044 0.000 1.355 57 I CB -0.589 37.432 38.000 0.035 0.000 1.046 57 I HN 0.387 nan 8.210 nan 0.000 0.413 58 A N 0.182 123.015 122.820 0.023 0.000 2.067 58 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 58 A C 2.381 179.970 177.584 0.009 0.000 1.158 58 A CA 1.631 53.677 52.037 0.015 0.000 0.661 58 A CB -0.624 18.386 19.000 0.016 0.000 0.801 58 A HN 0.528 nan 8.150 nan 0.000 0.452 59 S N -1.624 114.082 115.700 0.009 0.000 2.522 59 S HA 0.323 4.793 4.470 -0.000 0.000 0.227 59 S C 1.392 175.994 174.600 0.004 0.000 0.986 59 S CA 1.174 59.374 58.200 0.001 0.000 0.929 59 S CB -0.383 62.813 63.200 -0.007 0.000 0.769 59 S HN 1.907 nan 8.310 nan 0.000 0.529 60 G N -0.079 108.729 108.800 0.012 0.000 2.131 60 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.223 60 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.223 60 G C -0.114 174.800 174.900 0.024 0.000 0.990 60 G CA -0.107 45.004 45.100 0.017 0.000 0.671 60 G HN 0.677 nan 8.290 nan 0.000 0.521 61 V N 1.336 121.267 119.914 0.027 0.000 2.406 61 V HA 0.630 4.750 4.120 -0.000 0.000 0.272 61 V C 1.085 177.221 176.094 0.069 0.000 1.043 61 V CA 0.395 62.717 62.300 0.037 0.000 0.915 61 V CB 1.416 33.250 31.823 0.018 0.000 0.988 61 V HN 0.399 nan 8.190 nan 0.000 0.466 62 T N 4.010 118.617 114.554 0.089 0.000 2.849 62 T HA 0.539 4.889 4.350 -0.000 0.000 0.284 62 T C 0.125 174.930 174.700 0.174 0.000 1.004 62 T CA -0.061 62.119 62.100 0.134 0.000 1.021 62 T CB 0.915 69.889 68.868 0.176 0.000 1.013 62 T HN 0.991 nan 8.240 nan 0.000 0.527 63 T N -0.021 114.662 114.554 0.215 0.000 2.916 63 T HA 0.849 5.199 4.350 -0.000 0.000 0.292 63 T C -0.850 174.031 174.700 0.301 0.000 1.055 63 T CA -0.820 61.440 62.100 0.267 0.000 1.009 63 T CB 1.717 70.768 68.868 0.305 0.000 1.118 63 T HN 0.885 nan 8.240 nan 0.000 0.497 64 A N 1.325 124.338 122.820 0.321 0.000 2.587 64 A HA 0.840 5.159 4.320 -0.000 0.000 0.293 64 A C -1.457 176.314 177.584 0.312 0.000 1.087 64 A CA -1.003 51.230 52.037 0.326 0.000 0.692 64 A CB 1.319 20.537 19.000 0.363 0.000 1.291 64 A HN 0.912 nan 8.150 nan 0.000 0.407 65 I N 1.140 121.876 120.570 0.277 0.000 2.498 65 I HA 0.459 4.628 4.170 -0.000 0.000 0.290 65 I C -1.054 175.249 176.117 0.309 0.000 1.032 65 I CA -0.309 61.137 61.300 0.244 0.000 1.073 65 I CB 1.907 40.000 38.000 0.155 0.000 1.251 65 I HN 0.492 nan 8.210 nan 0.000 0.426 66 I N 4.934 125.673 120.570 0.282 0.000 2.418 66 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 66 I C -0.328 175.927 176.117 0.231 0.000 1.008 66 I CA -0.300 61.181 61.300 0.301 0.000 1.104 66 I CB 1.862 40.040 38.000 0.297 0.000 1.264 66 I HN 0.453 nan 8.210 nan 0.000 0.438 67 S N 3.134 118.955 115.700 0.202 0.000 2.548 67 S HA 0.610 5.080 4.470 -0.000 0.000 0.286 67 S C 0.688 175.369 174.600 0.135 0.000 1.098 67 S CA -0.304 57.990 58.200 0.157 0.000 0.930 67 S CB 1.856 65.140 63.200 0.140 0.000 1.070 67 S HN 0.800 nan 8.310 nan 0.000 0.480 68 G N 2.649 111.516 108.800 0.111 0.000 2.683 68 G HA2 0.162 4.121 3.960 -0.000 0.000 0.213 68 G HA3 0.162 4.121 3.960 -0.000 0.000 0.213 68 G C 0.530 175.482 174.900 0.087 0.000 1.142 68 G CA 0.034 45.188 45.100 0.090 0.000 0.793 68 G HN 0.620 nan 8.290 nan 0.000 0.534 69 R N -0.591 119.964 120.500 0.093 0.000 2.608 69 R HA 0.679 5.019 4.340 -0.000 0.000 0.255 69 R C -0.412 175.943 176.300 0.091 0.000 1.086 69 R CA -0.569 55.585 56.100 0.090 0.000 1.125 69 R CB 1.007 31.362 30.300 0.092 0.000 1.193 69 R HN -0.036 nan 8.270 nan 0.000 0.553 70 K N 0.645 121.096 120.400 0.086 0.000 2.565 70 K HA 0.308 4.628 4.320 -0.000 0.000 0.249 70 K C -1.756 174.888 176.600 0.074 0.000 0.958 70 K CA -0.280 56.054 56.287 0.079 0.000 0.806 70 K CB 2.144 34.687 32.500 0.072 0.000 1.194 70 K HN 0.615 nan 8.250 nan 0.000 0.434 71 T N 1.199 115.795 114.554 0.070 0.000 2.942 71 T HA 0.431 4.781 4.350 -0.000 0.000 0.327 71 T C 0.400 175.132 174.700 0.054 0.000 1.360 71 T CA 0.129 62.267 62.100 0.064 0.000 1.055 71 T CB 1.535 70.444 68.868 0.068 0.000 1.261 71 T HN 0.545 nan 8.240 nan 0.000 0.485 72 A N 3.268 126.115 122.820 0.044 0.000 2.067 72 A HA 0.138 4.458 4.320 -0.000 0.000 0.219 72 A C 2.092 179.699 177.584 0.038 0.000 1.158 72 A CA 1.258 53.314 52.037 0.031 0.000 0.661 72 A CB -0.834 18.180 19.000 0.024 0.000 0.801 72 A HN 0.856 nan 8.150 nan 0.000 0.452 73 I N -0.653 119.953 120.570 0.060 0.000 2.208 73 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 73 I C 2.216 178.405 176.117 0.122 0.000 1.097 73 I CA 1.172 62.531 61.300 0.097 0.000 1.363 73 I CB -0.244 37.826 38.000 0.117 0.000 1.051 73 I HN 0.159 nan 8.210 nan 0.000 0.413 74 V N 0.372 120.357 119.914 0.119 0.000 2.548 74 V HA -0.229 3.890 4.120 -0.000 0.000 0.249 74 V C 2.403 178.484 176.094 -0.022 0.000 1.055 74 V CA 1.663 64.013 62.300 0.083 0.000 1.065 74 V CB -0.487 31.407 31.823 0.119 0.000 0.681 74 V HN 0.448 nan 8.190 nan 0.000 0.462 75 E N 0.371 120.566 120.200 -0.009 0.000 2.051 75 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 75 E C 2.453 179.015 176.600 -0.063 0.000 0.991 75 E CA 1.420 57.797 56.400 -0.038 0.000 0.799 75 E CB -0.077 29.609 29.700 -0.022 0.000 0.748 75 E HN 0.436 nan 8.360 nan 0.000 0.449 76 R N 0.121 120.593 120.500 -0.048 0.000 2.081 76 R HA -0.173 4.166 4.340 -0.000 0.000 0.235 76 R C 2.499 178.730 176.300 -0.114 0.000 1.131 76 R CA 1.662 57.726 56.100 -0.060 0.000 0.960 76 R CB -0.100 30.182 30.300 -0.029 0.000 0.856 76 R HN -0.048 nan 8.270 nan 0.000 0.436 77 R N 0.589 120.984 120.500 -0.176 0.000 2.073 77 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 77 R C 1.953 178.072 176.300 -0.302 0.000 1.134 77 R CA 2.026 57.912 56.100 -0.357 0.000 0.952 77 R CB -0.859 28.947 30.300 -0.823 0.000 0.850 77 R HN 0.308 nan 8.270 nan 0.000 0.433 78 A N 0.966 123.643 122.820 -0.239 0.000 1.892 78 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 78 A C 2.076 179.576 177.584 -0.140 0.000 1.188 78 A CA 2.020 53.951 52.037 -0.176 0.000 0.631 78 A CB -0.552 18.373 19.000 -0.125 0.000 0.822 78 A HN 0.414 nan 8.150 nan 0.000 0.447 79 K N 0.032 120.360 120.400 -0.120 0.000 2.026 79 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 79 K C 2.482 179.025 176.600 -0.095 0.000 1.048 79 K CA 1.710 57.938 56.287 -0.098 0.000 0.929 79 K CB -0.320 32.132 32.500 -0.080 0.000 0.713 79 K HN 0.694 nan 8.250 nan 0.000 0.439 80 S N 1.218 116.854 115.700 -0.108 0.000 2.399 80 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 80 S C 1.923 176.463 174.600 -0.099 0.000 1.022 80 S CA 0.955 59.097 58.200 -0.097 0.000 0.983 80 S CB -0.389 62.747 63.200 -0.106 0.000 0.803 80 S HN 0.228 nan 8.310 nan 0.000 0.480 81 L N 0.649 121.797 121.223 -0.126 0.000 2.509 81 L HA 0.285 4.625 4.340 -0.000 0.000 0.222 81 L C 1.930 178.751 176.870 -0.081 0.000 1.123 81 L CA 0.436 55.207 54.840 -0.115 0.000 0.856 81 L CB -0.707 41.254 42.059 -0.164 0.000 0.985 81 L HN 0.628 nan 8.230 nan 0.000 0.456 82 G N 1.056 109.808 108.800 -0.079 0.000 2.136 82 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 82 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 82 G C 0.245 175.108 174.900 -0.061 0.000 0.989 82 G CA -0.298 44.764 45.100 -0.064 0.000 0.682 82 G HN 0.274 nan 8.290 nan 0.000 0.522 83 I N 0.993 121.520 120.570 -0.071 0.000 2.587 83 I HA 0.061 4.230 4.170 -0.000 0.000 0.284 83 I C 1.608 177.667 176.117 -0.095 0.000 1.134 83 I CA -0.179 61.094 61.300 -0.045 0.000 1.410 83 I CB 0.711 38.685 38.000 -0.043 0.000 1.392 83 I HN 0.092 nan 8.210 nan 0.000 0.545 84 E N 4.929 125.054 120.200 -0.126 0.000 2.158 84 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 84 E C 0.090 176.316 176.600 -0.624 0.000 0.982 84 E CA 1.139 57.306 56.400 -0.387 0.000 0.823 84 E CB 0.191 29.601 29.700 -0.483 0.000 0.766 84 E HN 0.530 nan 8.360 nan 0.000 0.468 85 H N -0.326 118.728 119.070 -0.026 0.000 2.727 85 H HA 0.372 4.928 4.556 -0.000 0.000 0.330 85 H C -0.858 174.346 175.328 -0.206 0.000 0.986 85 H CA -0.758 55.221 56.048 -0.115 0.000 1.251 85 H CB 1.554 31.369 29.762 0.089 0.000 1.493 85 H HN -0.062 nan 8.280 nan 0.000 0.515 86 L N 4.235 125.209 121.223 -0.416 0.000 2.381 86 L HA 0.508 4.847 4.340 -0.000 0.000 0.274 86 L C -1.837 174.675 176.870 -0.596 0.000 0.988 86 L CA -0.507 54.147 54.840 -0.310 0.000 0.824 86 L CB 0.877 42.831 42.059 -0.174 0.000 1.263 86 L HN 0.312 nan 8.230 nan 0.000 0.410 87 F N 3.553 123.561 119.950 0.096 0.000 2.539 87 F HA 0.609 5.136 4.527 -0.000 0.000 0.328 87 F C 0.064 175.912 175.800 0.080 0.000 1.148 87 F CA -0.450 57.601 58.000 0.085 0.000 0.940 87 F CB 1.779 40.833 39.000 0.091 0.000 1.194 87 F HN 0.436 nan 8.300 nan 0.000 0.438 88 Q N 0.621 120.543 119.800 0.204 0.000 2.359 88 Q HA 0.607 4.947 4.340 -0.000 0.000 0.275 88 Q C 0.635 176.715 176.000 0.133 0.000 1.082 88 Q CA -0.804 55.088 55.803 0.148 0.000 0.849 88 Q CB 2.273 31.071 28.738 0.100 0.000 1.377 88 Q HN 0.950 nan 8.270 nan 0.000 0.452 89 G N 1.306 110.172 108.800 0.109 0.000 2.179 89 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 89 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 89 G C -0.247 174.705 174.900 0.087 0.000 1.010 89 G CA 0.070 45.224 45.100 0.089 0.000 0.736 89 G HN 0.212 nan 8.290 nan 0.000 0.513 90 R N 0.125 120.685 120.500 0.100 0.000 2.265 90 R HA 0.406 4.745 4.340 -0.000 0.000 0.328 90 R C 1.239 177.576 176.300 0.061 0.000 0.969 90 R CA -0.448 55.701 56.100 0.082 0.000 0.832 90 R CB 0.920 31.277 30.300 0.097 0.000 1.139 90 R HN 0.598 nan 8.270 nan 0.000 0.457 91 E N 0.732 120.957 120.200 0.042 0.000 2.086 91 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 91 E C -0.136 176.473 176.600 0.015 0.000 0.975 91 E CA 0.585 57.002 56.400 0.030 0.000 0.813 91 E CB 0.352 30.065 29.700 0.022 0.000 0.768 91 E HN 0.381 nan 8.360 nan 0.000 0.457 92 D N 1.111 121.514 120.400 0.005 0.000 2.441 92 D HA 0.053 4.693 4.640 -0.000 0.000 0.221 92 D C 0.454 176.739 176.300 -0.024 0.000 1.156 92 D CA 0.027 54.020 54.000 -0.013 0.000 0.896 92 D CB 0.696 41.486 40.800 -0.017 0.000 1.028 92 D HN 0.003 nan 8.370 nan 0.000 0.509 93 K N 2.241 122.624 120.400 -0.028 0.000 2.097 93 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 93 K C 1.800 178.357 176.600 -0.071 0.000 1.050 93 K CA 0.407 56.674 56.287 -0.033 0.000 0.938 93 K CB 0.246 32.732 32.500 -0.023 0.000 0.718 93 K HN 0.270 nan 8.250 nan 0.000 0.442 94 L N 1.291 122.463 121.223 -0.086 0.000 2.046 94 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 94 L C 2.110 178.955 176.870 -0.042 0.000 1.077 94 L CA 1.406 56.200 54.840 -0.078 0.000 0.747 94 L CB -0.374 41.635 42.059 -0.083 0.000 0.896 94 L HN -0.114 nan 8.230 nan 0.000 0.432 95 V N -1.169 118.718 119.914 -0.044 0.000 2.252 95 V HA -0.337 3.782 4.120 -0.000 0.000 0.249 95 V C 2.489 178.531 176.094 -0.087 0.000 1.056 95 V CA 1.879 64.152 62.300 -0.045 0.000 1.022 95 V CB -0.627 31.173 31.823 -0.037 0.000 0.641 95 V HN 0.340 nan 8.190 nan 0.000 0.445 96 V N -0.442 119.394 119.914 -0.130 0.000 2.392 96 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 96 V C 2.331 178.239 176.094 -0.309 0.000 1.059 96 V CA 2.155 64.288 62.300 -0.279 0.000 1.051 96 V CB -0.606 31.020 31.823 -0.330 0.000 0.658 96 V HN 0.523 nan 8.190 nan 0.000 0.455 97 L N 0.035 121.165 121.223 -0.155 0.000 2.056 97 L HA -0.113 4.226 4.340 -0.000 0.000 0.207 97 L C 2.116 178.969 176.870 -0.028 0.000 1.078 97 L CA 1.958 56.756 54.840 -0.070 0.000 0.749 97 L CB -0.897 41.177 42.059 0.026 0.000 0.901 97 L HN 0.260 nan 8.230 nan 0.000 0.433 98 D N -0.104 120.297 120.400 0.001 0.000 2.104 98 D HA -0.261 4.379 4.640 -0.000 0.000 0.194 98 D C 2.100 178.366 176.300 -0.057 0.000 0.994 98 D CA 1.539 55.538 54.000 -0.002 0.000 0.830 98 D CB 0.015 40.824 40.800 0.014 0.000 0.959 98 D HN 0.420 nan 8.370 nan 0.000 0.452 99 K N 0.379 120.731 120.400 -0.079 0.000 2.026 99 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 99 K C 2.261 178.818 176.600 -0.073 0.000 1.048 99 K CA 0.697 56.938 56.287 -0.076 0.000 0.929 99 K CB -0.290 32.157 32.500 -0.090 0.000 0.713 99 K HN 0.008 nan 8.250 nan 0.000 0.439 100 L N 1.805 122.958 121.223 -0.116 0.000 2.042 100 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 100 L C 2.058 178.890 176.870 -0.064 0.000 1.076 100 L CA 1.516 56.312 54.840 -0.073 0.000 0.749 100 L CB -0.353 41.657 42.059 -0.082 0.000 0.893 100 L HN 0.262 nan 8.230 nan 0.000 0.432 101 L N -1.064 120.123 121.223 -0.060 0.000 2.046 101 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 101 L C 2.679 179.506 176.870 -0.072 0.000 1.077 101 L CA 1.215 56.016 54.840 -0.066 0.000 0.747 101 L CB -1.005 40.996 42.059 -0.097 0.000 0.896 101 L HN 0.398 nan 8.230 nan 0.000 0.432 102 A N 0.240 123.018 122.820 -0.070 0.000 1.883 102 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 102 A C 2.268 179.832 177.584 -0.034 0.000 1.186 102 A CA 2.127 54.131 52.037 -0.055 0.000 0.624 102 A CB -0.651 18.321 19.000 -0.046 0.000 0.822 102 A HN 0.550 nan 8.150 nan 0.000 0.444 103 E N -0.215 119.970 120.200 -0.025 0.000 2.110 103 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 103 E C 1.767 178.361 176.600 -0.009 0.000 0.988 103 E CA 1.197 57.594 56.400 -0.005 0.000 0.804 103 E CB -0.219 29.491 29.700 0.016 0.000 0.745 103 E HN 0.617 nan 8.360 nan 0.000 0.458 104 L N 0.108 121.312 121.223 -0.031 0.000 2.492 104 L HA 0.040 4.380 4.340 -0.000 0.000 0.223 104 L C 0.499 177.359 176.870 -0.018 0.000 1.132 104 L CA 0.383 55.208 54.840 -0.025 0.000 0.850 104 L CB -0.072 41.956 42.059 -0.051 0.000 0.966 104 L HN 0.177 nan 8.230 nan 0.000 0.454 105 Q N 0.323 120.106 119.800 -0.029 0.000 2.470 105 Q HA -0.169 4.171 4.340 -0.000 0.000 0.294 105 Q C -0.780 175.200 176.000 -0.034 0.000 1.356 105 Q CA 0.347 56.132 55.803 -0.031 0.000 0.805 105 Q CB -2.071 26.656 28.738 -0.019 0.000 1.157 105 Q HN 0.428 nan 8.270 nan 0.000 0.431 106 L N -0.657 120.539 121.223 -0.045 0.000 2.333 106 L HA 0.852 5.192 4.340 -0.000 0.000 0.269 106 L C 0.939 177.762 176.870 -0.078 0.000 1.010 106 L CA -0.846 53.970 54.840 -0.040 0.000 0.818 106 L CB 1.585 43.636 42.059 -0.015 0.000 1.306 106 L HN 0.157 nan 8.230 nan 0.000 0.430 107 G N -1.021 107.740 108.800 -0.064 0.000 2.462 107 G HA2 0.298 4.258 3.960 -0.000 0.000 0.319 107 G HA3 0.298 4.258 3.960 -0.000 0.000 0.319 107 G C -0.016 174.870 174.900 -0.024 0.000 1.171 107 G CA -0.204 44.831 45.100 -0.109 0.000 0.920 107 G HN 0.489 nan 8.290 nan 0.000 0.499 108 Y N -0.435 119.868 120.300 0.005 0.000 2.193 108 Y HA -0.168 4.382 4.550 -0.000 0.000 0.285 108 Y C 2.669 178.584 175.900 0.024 0.000 1.166 108 Y CA 1.618 59.727 58.100 0.015 0.000 1.181 108 Y CB -0.196 38.272 38.460 0.013 0.000 0.976 108 Y HN 0.747 nan 8.280 nan 0.000 0.520 109 E N 0.292 120.592 120.200 0.167 0.000 2.333 109 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 109 E C 1.140 177.781 176.600 0.069 0.000 1.007 109 E CA 0.987 57.445 56.400 0.096 0.000 0.845 109 E CB -0.060 29.673 29.700 0.055 0.000 0.766 109 E HN 0.594 nan 8.360 nan 0.000 0.507 110 Q N -0.051 119.790 119.800 0.069 0.000 2.280 110 Q HA 0.138 4.478 4.340 -0.000 0.000 0.201 110 Q C -0.631 175.408 176.000 0.064 0.000 0.890 110 Q CA -0.237 55.594 55.803 0.047 0.000 0.947 110 Q CB 1.504 30.259 28.738 0.029 0.000 1.081 110 Q HN 0.045 nan 8.270 nan 0.000 0.502 111 V N 0.811 120.787 119.914 0.104 0.000 2.435 111 V HA 0.661 4.781 4.120 -0.000 0.000 0.290 111 V C -0.230 175.946 176.094 0.137 0.000 1.030 111 V CA -0.862 61.514 62.300 0.126 0.000 0.881 111 V CB 1.466 33.395 31.823 0.176 0.000 0.983 111 V HN 0.139 nan 8.190 nan 0.000 0.445 112 A N 4.240 127.143 122.820 0.139 0.000 2.337 112 A HA 0.853 5.173 4.320 -0.000 0.000 0.329 112 A C -1.464 176.323 177.584 0.339 0.000 1.146 112 A CA -0.558 51.615 52.037 0.227 0.000 0.800 112 A CB 1.165 20.212 19.000 0.079 0.000 1.220 112 A HN 0.900 nan 8.150 nan 0.000 0.472 113 Y N 1.275 121.696 120.300 0.201 0.000 2.457 113 Y HA 0.590 5.140 4.550 -0.000 0.000 0.343 113 Y C -1.554 174.173 175.900 -0.289 0.000 0.994 113 Y CA -0.893 57.178 58.100 -0.047 0.000 1.031 113 Y CB 1.920 40.349 38.460 -0.052 0.000 1.246 113 Y HN 0.699 nan 8.280 nan 0.000 0.449 114 L N 5.793 126.469 121.223 -0.911 0.000 2.343 114 L HA 0.913 5.253 4.340 -0.000 0.000 0.278 114 L C -0.561 176.031 176.870 -0.463 0.000 0.996 114 L CA 0.012 54.364 54.840 -0.814 0.000 0.831 114 L CB 1.349 42.541 42.059 -1.446 0.000 1.232 114 L HN 0.751 nan 8.230 nan 0.000 0.413 115 G N 2.323 111.089 108.800 -0.058 0.000 2.730 115 G HA2 0.475 4.435 3.960 -0.000 0.000 0.289 115 G HA3 0.475 4.435 3.960 -0.000 0.000 0.289 115 G C -0.645 174.289 174.900 0.056 0.000 1.341 115 G CA 0.096 45.269 45.100 0.121 0.000 0.932 115 G HN 0.617 nan 8.290 nan 0.000 0.481 116 D N -1.542 118.901 120.400 0.071 0.000 2.510 116 D HA 0.158 4.798 4.640 -0.000 0.000 0.234 116 D C -0.559 175.774 176.300 0.056 0.000 1.178 116 D CA 0.107 54.137 54.000 0.049 0.000 0.816 116 D CB 1.220 42.043 40.800 0.038 0.000 1.143 116 D HN 0.237 nan 8.370 nan 0.000 0.526 117 D N -0.445 119.995 120.400 0.067 0.000 2.677 117 D HA 0.293 4.933 4.640 -0.000 0.000 0.298 117 D C 1.463 177.797 176.300 0.058 0.000 1.250 117 D CA -0.643 53.394 54.000 0.061 0.000 0.888 117 D CB 1.401 42.233 40.800 0.052 0.000 1.397 117 D HN -0.168 nan 8.370 nan 0.000 0.461 118 L N 0.592 121.847 121.223 0.053 0.000 2.013 118 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 118 L C -0.766 176.113 176.870 0.015 0.000 1.073 118 L CA 1.489 56.355 54.840 0.043 0.000 0.753 118 L CB -1.394 40.678 42.059 0.021 0.000 0.890 118 L HN 0.373 nan 8.230 nan 0.000 0.432 119 P HA -0.153 nan 4.420 nan 0.000 0.221 119 P C 0.718 178.008 177.300 -0.017 0.000 1.145 119 P CA 1.318 64.421 63.100 0.006 0.000 0.795 119 P CB -0.059 31.659 31.700 0.030 0.000 0.775 120 D N -1.546 118.853 120.400 -0.002 0.000 2.333 120 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 120 D C 1.763 177.950 176.300 -0.189 0.000 0.984 120 D CA 0.277 54.236 54.000 -0.068 0.000 0.873 120 D CB -0.267 40.606 40.800 0.123 0.000 0.935 120 D HN 0.101 nan 8.370 nan 0.000 0.521 121 L N 1.470 122.631 121.223 -0.104 0.000 2.046 121 L HA -0.034 4.305 4.340 -0.000 0.000 0.208 121 L C -0.956 175.813 176.870 -0.168 0.000 1.077 121 L CA 1.864 56.635 54.840 -0.115 0.000 0.747 121 L CB -1.197 40.835 42.059 -0.045 0.000 0.896 121 L HN -0.087 nan 8.230 nan 0.000 0.432 122 P HA -0.109 nan 4.420 nan 0.000 0.218 122 P C 2.006 179.152 177.300 -0.257 0.000 1.149 122 P CA 1.163 64.160 63.100 -0.172 0.000 0.817 122 P CB 0.058 31.678 31.700 -0.134 0.000 0.785 123 V N -0.533 119.168 119.914 -0.354 0.000 2.323 123 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 123 V C 2.329 178.170 176.094 -0.422 0.000 1.041 123 V CA 1.449 63.467 62.300 -0.471 0.000 1.025 123 V CB -1.007 30.343 31.823 -0.789 0.000 0.656 123 V HN 0.036 nan 8.190 nan 0.000 0.451 124 I N -0.354 119.975 120.570 -0.400 0.000 2.335 124 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 124 I C 2.687 178.634 176.117 -0.283 0.000 1.129 124 I CA 1.535 62.675 61.300 -0.267 0.000 1.402 124 I CB -0.261 37.628 38.000 -0.186 0.000 1.069 124 I HN 0.214 nan 8.210 nan 0.000 0.424 125 R N -0.129 120.220 120.500 -0.252 0.000 2.193 125 R HA -0.015 4.325 4.340 -0.000 0.000 0.213 125 R C 2.142 178.345 176.300 -0.162 0.000 1.055 125 R CA 0.696 56.672 56.100 -0.206 0.000 0.995 125 R CB 0.013 30.230 30.300 -0.139 0.000 0.893 125 R HN 0.335 nan 8.270 nan 0.000 0.459 126 R N 0.050 120.407 120.500 -0.239 0.000 2.225 126 R HA 0.066 4.406 4.340 -0.000 0.000 0.194 126 R C 0.930 177.076 176.300 -0.257 0.000 0.957 126 R CA 0.177 56.084 56.100 -0.322 0.000 1.042 126 R CB 0.441 30.357 30.300 -0.640 0.000 1.004 126 R HN 0.015 nan 8.270 nan 0.000 0.509 127 V N -2.313 117.510 119.914 -0.152 0.000 3.385 127 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 127 V C 1.395 177.591 176.094 0.170 0.000 1.082 127 V CA -0.010 62.303 62.300 0.021 0.000 1.085 127 V CB 0.818 32.679 31.823 0.063 0.000 1.152 127 V HN 0.198 nan 8.190 nan 0.000 0.465 128 G N 0.064 108.956 108.800 0.153 0.000 2.403 128 G HA2 0.010 3.970 3.960 -0.000 0.000 0.216 128 G HA3 0.010 3.970 3.960 -0.000 0.000 0.216 128 G C 0.453 175.417 174.900 0.106 0.000 1.154 128 G CA 1.038 46.197 45.100 0.098 0.000 0.784 128 G HN 0.766 nan 8.290 nan 0.000 0.538 129 L N 1.448 122.789 121.223 0.196 0.000 2.462 129 L HA 0.675 5.015 4.340 -0.000 0.000 0.255 129 L C 0.122 177.203 176.870 0.352 0.000 1.076 129 L CA -0.804 54.197 54.840 0.268 0.000 0.920 129 L CB 1.005 43.149 42.059 0.141 0.000 1.214 129 L HN -0.020 nan 8.230 nan 0.000 0.472 130 G N 4.764 113.812 108.800 0.414 0.000 2.356 130 G HA2 0.554 4.514 3.960 -0.000 0.000 0.312 130 G HA3 0.554 4.514 3.960 -0.000 0.000 0.312 130 G C -0.549 174.389 174.900 0.064 0.000 1.096 130 G CA -0.401 44.752 45.100 0.088 0.000 0.950 130 G HN 0.467 nan 8.290 nan 0.000 0.428 131 M N 1.379 121.047 119.600 0.113 0.000 2.602 131 M HA 0.638 5.118 4.480 -0.000 0.000 0.312 131 M C -0.099 176.199 176.300 -0.004 0.000 1.181 131 M CA -0.768 54.578 55.300 0.076 0.000 0.910 131 M CB 2.716 35.427 32.600 0.186 0.000 1.723 131 M HN 0.526 nan 8.290 nan 0.000 0.459 132 A N 1.516 124.338 122.820 0.003 0.000 2.340 132 A HA 0.796 5.115 4.320 -0.000 0.000 0.331 132 A C -0.386 177.196 177.584 -0.002 0.000 1.140 132 A CA -0.764 51.270 52.037 -0.005 0.000 0.801 132 A CB 0.996 19.999 19.000 0.005 0.000 1.234 132 A HN 0.761 nan 8.150 nan 0.000 0.469 133 V N -0.368 119.541 119.914 -0.008 0.000 3.264 133 V HA 0.594 4.714 4.120 -0.000 0.000 0.304 133 V C 1.395 177.501 176.094 0.020 0.000 1.086 133 V CA 0.290 62.595 62.300 0.009 0.000 1.090 133 V CB 0.513 32.340 31.823 0.006 0.000 1.112 133 V HN 1.471 nan 8.190 nan 0.000 0.472 134 A N 2.055 124.891 122.820 0.026 0.000 1.933 134 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 134 A C 1.794 179.392 177.584 0.024 0.000 1.175 134 A CA 1.803 53.856 52.037 0.026 0.000 0.628 134 A CB -0.994 18.023 19.000 0.027 0.000 0.814 134 A HN 1.096 nan 8.150 nan 0.000 0.444 135 N N 0.503 119.216 118.700 0.022 0.000 2.461 135 N HA 0.200 4.940 4.740 -0.000 0.000 0.188 135 N C 0.622 176.147 175.510 0.025 0.000 1.134 135 N CA 0.687 53.749 53.050 0.021 0.000 0.878 135 N CB -0.471 38.026 38.487 0.017 0.000 0.972 135 N HN 0.398 nan 8.380 nan 0.000 0.456 136 A N 0.907 123.743 122.820 0.027 0.000 2.492 136 A HA 0.468 4.788 4.320 -0.000 0.000 0.236 136 A C 0.722 178.332 177.584 0.044 0.000 1.078 136 A CA -0.022 52.035 52.037 0.034 0.000 0.773 136 A CB -0.119 18.900 19.000 0.031 0.000 1.023 136 A HN 0.478 nan 8.150 nan 0.000 0.504 137 A N 1.202 124.056 122.820 0.056 0.000 2.561 137 A HA 0.356 4.675 4.320 -0.000 0.000 0.234 137 A C 1.598 179.238 177.584 0.094 0.000 1.055 137 A CA 0.481 52.563 52.037 0.075 0.000 0.756 137 A CB -0.270 18.785 19.000 0.091 0.000 0.986 137 A HN 1.986 nan 8.150 nan 0.000 0.505 138 S N 1.970 117.731 115.700 0.100 0.000 2.419 138 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 138 S C 1.542 176.226 174.600 0.140 0.000 1.016 138 S CA 1.588 59.847 58.200 0.098 0.000 0.974 138 S CB -0.558 62.693 63.200 0.085 0.000 0.786 138 S HN 0.817 nan 8.310 nan 0.000 0.492 139 F N 2.393 122.369 119.950 0.044 0.000 2.234 139 F HA 0.050 4.577 4.527 -0.000 0.000 0.299 139 F C 2.129 177.985 175.800 0.093 0.000 1.087 139 F CA 0.888 58.930 58.000 0.069 0.000 1.340 139 F CB -0.228 38.775 39.000 0.006 0.000 1.031 139 F HN 0.065 nan 8.300 nan 0.000 0.500 140 V N 0.643 120.623 119.914 0.109 0.000 2.453 140 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 140 V C 2.400 178.483 176.094 -0.017 0.000 1.048 140 V CA 1.789 64.099 62.300 0.016 0.000 1.049 140 V CB -0.611 31.245 31.823 0.054 0.000 0.672 140 V HN 0.235 nan 8.190 nan 0.000 0.457 141 R N 0.173 120.677 120.500 0.006 0.000 2.096 141 R HA -0.169 4.170 4.340 -0.000 0.000 0.235 141 R C 2.197 178.468 176.300 -0.049 0.000 1.127 141 R CA 1.595 57.689 56.100 -0.009 0.000 0.968 141 R CB -0.276 30.030 30.300 0.009 0.000 0.861 141 R HN 0.602 nan 8.270 nan 0.000 0.440 142 E N -0.592 119.568 120.200 -0.067 0.000 2.268 142 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 142 E C 0.605 177.004 176.600 -0.335 0.000 0.995 142 E CA 0.904 57.207 56.400 -0.162 0.000 0.836 142 E CB 0.087 29.699 29.700 -0.148 0.000 0.763 142 E HN 0.487 nan 8.360 nan 0.000 0.491 143 H N -1.085 117.809 119.070 -0.294 0.000 2.528 143 H HA 0.393 4.949 4.556 -0.000 0.000 0.282 143 H C -0.367 174.819 175.328 -0.235 0.000 1.097 143 H CA -0.027 55.849 56.048 -0.286 0.000 1.121 143 H CB 0.810 30.327 29.762 -0.408 0.000 1.590 143 H HN 0.041 nan 8.280 nan 0.000 0.553 144 A N -0.773 121.976 122.820 -0.118 0.000 2.282 144 A HA 0.269 4.589 4.320 -0.000 0.000 0.319 144 A C 0.277 177.788 177.584 -0.122 0.000 1.121 144 A CA -0.516 51.427 52.037 -0.158 0.000 0.836 144 A CB 0.551 19.507 19.000 -0.074 0.000 1.146 144 A HN 0.590 nan 8.150 nan 0.000 0.494 145 H N 0.290 119.361 119.070 0.001 0.000 2.457 145 H HA 0.245 4.800 4.556 -0.000 0.000 0.294 145 H C 1.112 176.446 175.328 0.010 0.000 1.064 145 H CA 0.887 56.936 56.048 0.002 0.000 1.330 145 H CB 0.351 30.124 29.762 0.018 0.000 1.395 145 H HN 0.782 nan 8.280 nan 0.000 0.541 146 G N -0.475 108.397 108.800 0.121 0.000 2.646 146 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 146 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 146 G C -1.726 173.216 174.900 0.070 0.000 1.445 146 G CA -0.775 44.381 45.100 0.093 0.000 0.814 146 G HN 0.058 nan 8.290 nan 0.000 0.495 147 I N 1.285 121.892 120.570 0.061 0.000 2.499 147 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 147 I C 0.650 176.804 176.117 0.063 0.000 1.048 147 I CA -0.853 60.476 61.300 0.050 0.000 1.062 147 I CB 2.511 40.530 38.000 0.031 0.000 1.238 147 I HN 0.676 nan 8.210 nan 0.000 0.426 148 T N 1.895 116.490 114.554 0.070 0.000 2.900 148 T HA 0.258 4.608 4.350 -0.000 0.000 0.307 148 T C 1.039 175.773 174.700 0.058 0.000 1.065 148 T CA -0.292 61.856 62.100 0.080 0.000 1.105 148 T CB 1.173 70.097 68.868 0.093 0.000 0.979 148 T HN 0.603 nan 8.240 nan 0.000 0.544 149 R N 1.401 121.935 120.500 0.056 0.000 2.090 149 R HA 0.178 4.518 4.340 -0.000 0.000 0.228 149 R C 1.442 177.767 176.300 0.041 0.000 1.110 149 R CA 0.839 56.965 56.100 0.043 0.000 0.973 149 R CB -0.417 29.908 30.300 0.041 0.000 0.869 149 R HN 0.818 nan 8.270 nan 0.000 0.440 150 A N 1.442 124.291 122.820 0.049 0.000 2.332 150 A HA 0.150 4.470 4.320 -0.000 0.000 0.258 150 A C -0.162 177.446 177.584 0.040 0.000 1.087 150 A CA -0.302 51.761 52.037 0.044 0.000 0.802 150 A CB 0.447 19.478 19.000 0.051 0.000 1.042 150 A HN 0.159 nan 8.150 nan 0.000 0.489 151 Q N -0.013 119.807 119.800 0.033 0.000 2.221 151 Q HA 0.458 4.797 4.340 -0.000 0.000 0.242 151 Q C 0.638 176.656 176.000 0.030 0.000 0.940 151 Q CA -0.265 55.555 55.803 0.028 0.000 0.896 151 Q CB 1.126 29.877 28.738 0.021 0.000 1.226 151 Q HN 0.900 nan 8.270 nan 0.000 0.463 152 G N -0.673 108.143 108.800 0.026 0.000 2.554 152 G HA2 0.302 4.262 3.960 -0.000 0.000 0.238 152 G HA3 0.302 4.262 3.960 -0.000 0.000 0.238 152 G C 0.856 175.771 174.900 0.025 0.000 1.259 152 G CA 0.281 45.398 45.100 0.028 0.000 0.843 152 G HN 0.838 nan 8.290 nan 0.000 0.582 153 G N 0.422 109.240 108.800 0.030 0.000 2.212 153 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.266 153 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.266 153 G C 0.559 175.474 174.900 0.024 0.000 0.978 153 G CA 0.811 45.924 45.100 0.022 0.000 0.632 153 G HN 0.771 nan 8.290 nan 0.000 0.537 154 E N -0.794 119.423 120.200 0.028 0.000 2.968 154 E HA 0.454 4.803 4.350 -0.000 0.000 0.202 154 E C 1.226 177.846 176.600 0.033 0.000 0.979 154 E CA 0.227 56.642 56.400 0.026 0.000 1.192 154 E CB 0.595 30.308 29.700 0.022 0.000 1.059 154 E HN 1.323 nan 8.360 nan 0.000 0.470 155 G N 0.928 109.753 108.800 0.042 0.000 2.163 155 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.213 155 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.213 155 G C 1.024 175.969 174.900 0.074 0.000 0.991 155 G CA 0.107 45.238 45.100 0.051 0.000 0.653 155 G HN 0.390 nan 8.290 nan 0.000 0.518 156 A N 0.415 123.279 122.820 0.074 0.000 1.898 156 A HA 0.431 4.751 4.320 -0.000 0.000 0.216 156 A C 2.810 180.488 177.584 0.156 0.000 1.181 156 A CA 2.679 54.773 52.037 0.095 0.000 0.620 156 A CB -0.819 18.220 19.000 0.064 0.000 0.819 156 A HN 1.770 nan 8.150 nan 0.000 0.442 157 A N -0.023 122.889 122.820 0.153 0.000 1.877 157 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 157 A C 2.163 179.918 177.584 0.286 0.000 1.186 157 A CA 2.236 54.434 52.037 0.268 0.000 0.620 157 A CB -0.511 18.541 19.000 0.087 0.000 0.822 157 A HN 0.460 nan 8.150 nan 0.000 0.443 158 R N 0.470 121.062 120.500 0.153 0.000 2.113 158 R HA -0.215 4.124 4.340 -0.000 0.000 0.244 158 R C 2.041 178.434 176.300 0.155 0.000 1.142 158 R CA 2.468 58.644 56.100 0.127 0.000 0.953 158 R CB -0.849 29.497 30.300 0.077 0.000 0.860 158 R HN 0.710 nan 8.270 nan 0.000 0.438 159 E N -1.349 118.947 120.200 0.161 0.000 2.077 159 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 159 E C 1.813 178.531 176.600 0.198 0.000 0.989 159 E CA 1.373 57.864 56.400 0.151 0.000 0.800 159 E CB -0.329 29.451 29.700 0.134 0.000 0.746 159 E HN 0.420 nan 8.360 nan 0.000 0.452 160 F N 0.888 120.893 119.950 0.092 0.000 2.134 160 F HA -0.219 4.307 4.527 -0.000 0.000 0.299 160 F C 2.237 178.091 175.800 0.090 0.000 1.097 160 F CA 1.462 59.514 58.000 0.087 0.000 1.264 160 F CB -0.526 38.541 39.000 0.110 0.000 1.001 160 F HN 0.145 nan 8.300 nan 0.000 0.479 161 C N 0.917 120.318 119.300 0.169 0.000 2.425 161 C HA -0.164 4.295 4.460 -0.000 0.000 0.277 161 C C 2.650 177.625 174.990 -0.024 0.000 1.280 161 C CA 1.374 60.417 59.018 0.042 0.000 1.744 161 C CB -1.205 26.625 27.740 0.149 0.000 1.989 161 C HN 0.526 nan 8.230 nan 0.000 0.491 162 E N 0.220 120.431 120.200 0.018 0.000 2.152 162 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 162 E C 1.996 178.576 176.600 -0.034 0.000 0.983 162 E CA 0.588 56.985 56.400 -0.005 0.000 0.818 162 E CB -0.280 29.440 29.700 0.034 0.000 0.758 162 E HN 0.485 nan 8.360 nan 0.000 0.467 163 L N 1.533 122.733 121.223 -0.039 0.000 2.017 163 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 163 L C 2.042 178.847 176.870 -0.108 0.000 1.073 163 L CA 1.522 56.328 54.840 -0.056 0.000 0.745 163 L CB -0.402 41.635 42.059 -0.037 0.000 0.894 163 L HN 0.061 nan 8.230 nan 0.000 0.432 164 I N -1.131 119.325 120.570 -0.190 0.000 2.142 164 I HA -0.346 3.824 4.170 -0.000 0.000 0.240 164 I C 2.455 178.507 176.117 -0.109 0.000 1.078 164 I CA 1.476 62.667 61.300 -0.182 0.000 1.343 164 I CB -0.480 37.356 38.000 -0.273 0.000 1.046 164 I HN 0.241 nan 8.210 nan 0.000 0.405 165 L N 0.139 121.306 121.223 -0.093 0.000 2.012 165 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 165 L C 2.740 179.568 176.870 -0.070 0.000 1.073 165 L CA 1.451 56.246 54.840 -0.074 0.000 0.748 165 L CB -0.618 41.395 42.059 -0.076 0.000 0.891 165 L HN 0.211 nan 8.230 nan 0.000 0.431 166 S N -0.142 115.518 115.700 -0.066 0.000 2.356 166 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 166 S C 2.213 176.788 174.600 -0.042 0.000 1.032 166 S CA 1.167 59.337 58.200 -0.050 0.000 1.005 166 S CB -0.400 62.780 63.200 -0.034 0.000 0.867 166 S HN 0.502 nan 8.310 nan 0.000 0.449 167 A N 1.261 124.052 122.820 -0.047 0.000 1.940 167 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 167 A C 1.933 179.494 177.584 -0.038 0.000 1.176 167 A CA 1.357 53.369 52.037 -0.042 0.000 0.631 167 A CB -0.474 18.494 19.000 -0.052 0.000 0.814 167 A HN 0.597 nan 8.150 nan 0.000 0.446 168 Q N -1.830 117.944 119.800 -0.044 0.000 2.360 168 Q HA 0.299 4.639 4.340 -0.000 0.000 0.202 168 Q C 1.059 177.040 176.000 -0.032 0.000 0.915 168 Q CA 0.286 56.068 55.803 -0.036 0.000 0.943 168 Q CB 0.280 28.995 28.738 -0.039 0.000 1.064 168 Q HN 0.855 nan 8.270 nan 0.000 0.511 169 G N 1.587 110.366 108.800 -0.035 0.000 2.162 169 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 169 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 169 G C 0.645 175.523 174.900 -0.037 0.000 0.976 169 G CA 0.498 45.579 45.100 -0.031 0.000 0.655 169 G HN 0.308 nan 8.290 nan 0.000 0.533 170 N N -0.465 118.207 118.700 -0.047 0.000 2.353 170 N HA 0.152 4.891 4.740 -0.000 0.000 0.185 170 N C 1.986 177.447 175.510 -0.081 0.000 1.098 170 N CA 0.693 53.712 53.050 -0.050 0.000 0.872 170 N CB 0.042 38.504 38.487 -0.042 0.000 0.970 170 N HN 0.443 nan 8.380 nan 0.000 0.467 171 L N 1.815 122.968 121.223 -0.117 0.000 2.027 171 L HA -0.080 4.259 4.340 -0.000 0.000 0.206 171 L C 2.266 178.953 176.870 -0.304 0.000 1.074 171 L CA 1.762 56.460 54.840 -0.237 0.000 0.745 171 L CB -0.749 41.167 42.059 -0.238 0.000 0.898 171 L HN 0.076 nan 8.230 nan 0.000 0.433 172 E N -0.098 120.017 120.200 -0.142 0.000 2.097 172 E HA -0.253 4.096 4.350 -0.000 0.000 0.196 172 E C 2.008 178.609 176.600 0.000 0.000 1.000 172 E CA 1.870 58.249 56.400 -0.035 0.000 0.804 172 E CB -0.354 29.347 29.700 0.001 0.000 0.740 172 E HN 0.535 nan 8.360 nan 0.000 0.454 173 A N 0.851 123.658 122.820 -0.022 0.000 1.898 173 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 173 A C 2.504 180.095 177.584 0.011 0.000 1.181 173 A CA 1.797 53.832 52.037 -0.003 0.000 0.620 173 A CB -1.070 17.922 19.000 -0.014 0.000 0.819 173 A HN 0.453 nan 8.150 nan 0.000 0.442 174 A N -0.666 122.146 122.820 -0.014 0.000 1.940 174 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 174 A C 1.940 179.640 177.584 0.194 0.000 1.176 174 A CA 1.850 53.911 52.037 0.040 0.000 0.631 174 A CB -1.024 17.968 19.000 -0.014 0.000 0.814 174 A HN 0.777 nan 8.150 nan 0.000 0.446 175 H N -0.292 118.849 119.070 0.120 0.000 2.389 175 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 175 H C 2.782 178.193 175.328 0.138 0.000 1.081 175 H CA 1.151 57.295 56.048 0.159 0.000 1.345 175 H CB 0.093 29.908 29.762 0.089 0.000 1.393 175 H HN 0.732 nan 8.280 nan 0.000 0.520 176 S N 0.758 116.570 115.700 0.187 0.000 2.359 176 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 176 S C 2.299 176.913 174.600 0.023 0.000 1.039 176 S CA 1.551 59.804 58.200 0.087 0.000 1.042 176 S CB -1.086 62.140 63.200 0.042 0.000 0.915 176 S HN 0.184 nan 8.310 nan 0.000 0.439 177 V N 0.752 120.635 119.914 -0.052 0.000 2.311 177 V HA -0.285 3.834 4.120 -0.000 0.000 0.259 177 V C 2.256 178.165 176.094 -0.308 0.000 1.086 177 V CA 2.498 64.654 62.300 -0.240 0.000 1.078 177 V CB -1.261 30.284 31.823 -0.462 0.000 0.668 177 V HN 0.678 nan 8.190 nan 0.000 0.452 178 Y N -1.608 118.715 120.300 0.039 0.000 2.466 178 Y HA 0.302 4.852 4.550 -0.000 0.000 0.272 178 Y C 1.638 177.543 175.900 0.009 0.000 1.169 178 Y CA 0.226 58.339 58.100 0.021 0.000 1.285 178 Y CB 0.036 38.508 38.460 0.021 0.000 1.078 178 Y HN 0.171 nan 8.280 nan 0.000 0.523 179 L N 0.007 121.294 121.223 0.107 0.000 2.818 179 L HA 0.223 4.563 4.340 -0.000 0.000 0.243 179 L C 0.060 176.949 176.870 0.032 0.000 1.185 179 L CA 0.224 55.103 54.840 0.064 0.000 0.988 179 L CB 0.093 42.188 42.059 0.060 0.000 1.292 179 L HN 0.176 nan 8.230 nan 0.000 0.519 180 E N 0.000 120.210 120.200 0.016 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.400 56.400 0.000 0.000 0.976 180 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440