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 1w9s_1_A DATA FIRST_RESID 7 DATA SEQUENCE DLKNPYERIQ AEAYDAMSGI QTEGTDDDGG GDNIGWINDG DWVKYERVHF DATA SEQUENCE ERDASSIEVR VASDTPGGRI EIRTGSPTGT LLGDVQVPNT GGWQQWQTVT DATA SEQUENCE GNVQIQPGTY DVYLVFKGSP EYDLMNVNWF VFRA 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.310 176.300 0.017 0.000 2.045 7 D CA 0.000 54.005 54.000 0.008 0.000 0.868 7 D CB 0.000 40.806 40.800 0.010 0.000 0.688 8 L N 0.553 121.781 121.223 0.009 0.000 2.421 8 L HA 0.471 4.339 4.340 -0.786 0.000 0.263 8 L C 0.678 177.561 176.870 0.023 0.000 1.122 8 L CA -0.477 54.378 54.840 0.024 0.000 0.804 8 L CB 1.044 43.109 42.059 0.011 0.000 1.150 8 L HN -0.238 nan 8.230 nan 0.000 0.457 9 K N 1.334 121.753 120.400 0.032 0.000 2.156 9 K HA 0.276 4.125 4.320 -0.786 0.000 0.254 9 K C -0.674 175.897 176.600 -0.049 0.000 0.950 9 K CA -0.839 55.450 56.287 0.003 0.000 0.849 9 K CB 1.357 33.880 32.500 0.038 0.000 1.100 9 K HN 0.325 nan 8.250 nan 0.000 0.434 10 N N 3.374 122.028 118.700 -0.077 0.000 2.439 10 N HA 0.153 4.421 4.740 -0.786 0.000 0.249 10 N C -1.944 173.441 175.510 -0.208 0.000 1.003 10 N CA -2.267 50.714 53.050 -0.115 0.000 0.942 10 N CB 1.090 39.551 38.487 -0.044 0.000 1.115 10 N HN 0.287 nan 8.380 nan 0.000 0.505 11 P HA -0.026 nan 4.420 nan 0.000 0.233 11 P C 0.174 177.279 177.300 -0.326 0.000 1.167 11 P CA 0.810 63.623 63.100 -0.479 0.000 0.770 11 P CB 0.096 30.972 31.700 -1.374 0.000 0.837 12 Y N -0.232 120.046 120.300 -0.036 0.000 2.466 12 Y HA 0.209 4.296 4.550 -0.771 0.000 0.272 12 Y C 1.107 176.999 175.900 -0.013 0.000 1.169 12 Y CA -0.058 58.057 58.100 0.025 0.000 1.285 12 Y CB 0.014 38.484 38.460 0.017 0.000 1.078 12 Y HN -0.068 nan 8.280 nan 0.000 0.523 13 E N 0.021 120.238 120.200 0.029 0.000 2.299 13 E HA 0.349 4.228 4.350 -0.786 0.000 0.265 13 E C -0.366 176.145 176.600 -0.148 0.000 0.911 13 E CA -1.065 55.299 56.400 -0.060 0.000 0.789 13 E CB 1.415 31.069 29.700 -0.075 0.000 1.246 13 E HN 0.122 nan 8.360 nan 0.000 0.427 14 R N 0.860 121.215 120.500 -0.242 0.000 2.585 14 R HA 0.157 4.025 4.340 -0.786 0.000 0.275 14 R C 0.096 176.206 176.300 -0.318 0.000 1.018 14 R CA 0.474 56.375 56.100 -0.332 0.000 1.072 14 R CB 0.113 30.075 30.300 -0.564 0.000 0.953 14 R HN 0.346 nan 8.270 nan 0.000 0.419 15 I N 3.341 123.623 120.570 -0.480 0.000 2.378 15 I HA 0.099 3.798 4.170 -0.786 0.000 0.291 15 I C 0.103 175.955 176.117 -0.441 0.000 0.992 15 I CA -0.854 60.117 61.300 -0.549 0.000 1.154 15 I CB 1.742 39.187 38.000 -0.926 0.000 1.315 15 I HN 0.301 nan 8.210 nan 0.000 0.448 16 Q N 4.264 123.980 119.800 -0.140 0.000 2.304 16 Q HA 0.217 4.085 4.340 -0.786 0.000 0.260 16 Q C 0.885 176.999 176.000 0.190 0.000 0.965 16 Q CA -0.111 55.727 55.803 0.060 0.000 0.898 16 Q CB 1.609 30.388 28.738 0.069 0.000 1.196 16 Q HN 0.850 nan 8.270 nan 0.000 0.402 17 A N 3.541 126.551 122.820 0.317 0.000 2.019 17 A HA -0.181 3.667 4.320 -0.786 0.000 0.219 17 A C 1.585 179.541 177.584 0.620 0.000 1.164 17 A CA 1.483 53.855 52.037 0.560 0.000 0.644 17 A CB -0.138 19.169 19.000 0.511 0.000 0.805 17 A HN 0.756 nan 8.150 nan 0.000 0.449 18 E N 0.445 120.884 120.200 0.398 0.000 2.418 18 E HA 0.066 3.944 4.350 -0.786 0.000 0.197 18 E C 1.018 177.682 176.600 0.106 0.000 1.026 18 E CA 0.888 57.479 56.400 0.319 0.000 0.862 18 E CB -0.442 29.369 29.700 0.184 0.000 0.799 18 E HN 0.442 nan 8.360 nan 0.000 0.518 19 A N 1.430 124.378 122.820 0.214 0.000 2.840 19 A HA 0.239 4.087 4.320 -0.786 0.000 0.269 19 A C -0.102 177.596 177.584 0.189 0.000 1.439 19 A CA -0.733 51.367 52.037 0.106 0.000 1.083 19 A CB -1.345 17.735 19.000 0.134 0.000 1.019 19 A HN 0.373 nan 8.150 nan 0.000 0.607 20 Y N -2.403 117.983 120.300 0.144 0.000 2.300 20 Y HA 0.492 4.560 4.550 -0.802 0.000 0.328 20 Y C 0.402 176.235 175.900 -0.110 0.000 1.270 20 Y CA -1.064 56.906 58.100 -0.216 0.000 1.352 20 Y CB 0.720 38.996 38.460 -0.307 0.000 1.286 20 Y HN 0.176 nan 8.280 nan 0.000 0.536 21 D N 0.952 121.378 120.400 0.042 0.000 2.355 21 D HA 0.307 4.476 4.640 -0.786 0.000 0.206 21 D C 0.058 176.460 176.300 0.169 0.000 1.010 21 D CA 0.799 54.842 54.000 0.071 0.000 0.875 21 D CB 0.693 41.513 40.800 0.034 0.000 0.966 21 D HN 0.661 nan 8.370 nan 0.000 0.512 22 A N 0.360 123.316 122.820 0.226 0.000 2.609 22 A HA 0.704 4.552 4.320 -0.786 0.000 0.291 22 A C -1.290 176.336 177.584 0.071 0.000 1.096 22 A CA -0.680 51.499 52.037 0.237 0.000 0.684 22 A CB 1.782 20.958 19.000 0.294 0.000 1.282 22 A HN 0.059 nan 8.150 nan 0.000 0.412 23 M N -0.785 118.663 119.600 -0.252 0.000 2.721 23 M HA 0.855 4.863 4.480 -0.786 0.000 0.271 23 M C -0.633 175.029 176.300 -1.063 0.000 1.259 23 M CA -0.544 54.321 55.300 -0.726 0.000 0.835 23 M CB 1.547 33.606 32.600 -0.902 0.000 1.689 23 M HN 1.167 nan 8.290 nan 0.000 0.470 24 S N -0.310 114.619 115.700 -1.285 0.000 2.736 24 S HA 0.691 4.689 4.470 -0.786 0.000 0.285 24 S C 0.381 174.658 174.600 -0.538 0.000 1.163 24 S CA 0.449 58.065 58.200 -0.974 0.000 1.025 24 S CB 0.606 62.994 63.200 -1.353 0.000 1.030 24 S HN 2.331 nan 8.310 nan 0.000 0.486 25 G N 3.261 111.868 108.800 -0.321 0.000 2.175 25 G HA2 -0.201 3.288 3.960 -0.786 0.000 0.244 25 G HA3 -0.201 3.288 3.960 -0.786 0.000 0.244 25 G C -0.088 174.741 174.900 -0.118 0.000 0.982 25 G CA 0.476 45.470 45.100 -0.175 0.000 0.641 25 G HN 1.439 nan 8.290 nan 0.000 0.527 26 I N -2.163 118.314 120.570 -0.155 0.000 3.133 26 I HA 0.967 4.666 4.170 -0.786 0.000 0.311 26 I C -0.437 175.646 176.117 -0.057 0.000 1.072 26 I CA -1.805 59.452 61.300 -0.072 0.000 1.015 26 I CB 1.838 39.783 38.000 -0.093 0.000 1.233 26 I HN 0.240 nan 8.210 nan 0.000 0.473 27 Q N 0.211 120.045 119.800 0.055 0.000 2.501 27 Q HA 0.701 4.570 4.340 -0.786 0.000 0.288 27 Q C -1.456 174.648 176.000 0.172 0.000 1.051 27 Q CA -0.699 55.094 55.803 -0.017 0.000 0.788 27 Q CB 2.210 30.705 28.738 -0.405 0.000 1.469 27 Q HN 0.956 nan 8.270 nan 0.000 0.416 28 T N -1.008 113.623 114.554 0.128 0.000 2.945 28 T HA 0.757 4.636 4.350 -0.786 0.000 0.286 28 T C -0.658 174.168 174.700 0.210 0.000 1.025 28 T CA -0.649 61.580 62.100 0.214 0.000 1.039 28 T CB 1.535 70.513 68.868 0.183 0.000 1.068 28 T HN 0.710 nan 8.240 nan 0.000 0.497 29 E N 0.019 120.372 120.200 0.256 0.000 2.430 29 E HA 0.580 4.458 4.350 -0.786 0.000 0.279 29 E C -0.336 176.369 176.600 0.174 0.000 1.003 29 E CA -1.631 54.907 56.400 0.230 0.000 0.801 29 E CB 0.845 30.762 29.700 0.362 0.000 1.313 29 E HN 0.855 nan 8.360 nan 0.000 0.459 30 G N 0.336 109.219 108.800 0.138 0.000 2.442 30 G HA2 0.344 3.832 3.960 -0.786 0.000 0.249 30 G HA3 0.344 3.832 3.960 -0.786 0.000 0.249 30 G C -0.388 174.593 174.900 0.135 0.000 1.263 30 G CA 0.031 45.197 45.100 0.111 0.000 0.846 30 G HN 0.326 nan 8.290 nan 0.000 0.555 31 T N 0.237 114.856 114.554 0.108 0.000 2.907 31 T HA 0.291 4.170 4.350 -0.786 0.000 0.284 31 T C 0.501 175.264 174.700 0.105 0.000 1.004 31 T CA -0.676 61.502 62.100 0.130 0.000 1.063 31 T CB 1.035 69.888 68.868 -0.025 0.000 0.992 31 T HN 0.375 nan 8.240 nan 0.000 0.483 32 D N 2.227 122.746 120.400 0.198 0.000 2.340 32 D HA 0.119 4.287 4.640 -0.786 0.000 0.220 32 D C 0.307 176.675 176.300 0.112 0.000 1.039 32 D CA 0.071 54.170 54.000 0.165 0.000 0.866 32 D CB 0.118 41.047 40.800 0.216 0.000 0.913 32 D HN 0.535 nan 8.370 nan 0.000 0.523 33 D N 1.332 121.684 120.400 -0.079 0.000 2.360 33 D HA 0.004 4.173 4.640 -0.786 0.000 0.242 33 D C -0.254 175.980 176.300 -0.109 0.000 1.184 33 D CA -0.387 53.446 54.000 -0.278 0.000 0.930 33 D CB 0.810 41.025 40.800 -0.975 0.000 1.161 33 D HN -0.027 nan 8.370 nan 0.000 0.447 34 D N -0.560 119.811 120.400 -0.049 0.000 2.414 34 D HA 0.395 4.563 4.640 -0.786 0.000 0.242 34 D C 1.133 177.422 176.300 -0.018 0.000 1.129 34 D CA 0.175 54.172 54.000 -0.005 0.000 0.885 34 D CB 0.763 41.579 40.800 0.026 0.000 1.198 34 D HN 0.542 nan 8.370 nan 0.000 0.437 35 G N 0.586 109.377 108.800 -0.014 0.000 2.213 35 G HA2 0.067 3.555 3.960 -0.786 0.000 0.236 35 G HA3 0.067 3.555 3.960 -0.786 0.000 0.236 35 G C 0.966 175.853 174.900 -0.022 0.000 0.991 35 G CA 0.419 45.506 45.100 -0.022 0.000 0.629 35 G HN 1.710 nan 8.290 nan 0.000 0.517 36 G N -0.260 108.526 108.800 -0.023 0.000 2.574 36 G HA2 0.352 3.840 3.960 -0.786 0.000 0.282 36 G HA3 0.352 3.840 3.960 -0.786 0.000 0.282 36 G C 1.409 176.298 174.900 -0.019 0.000 1.257 36 G CA 1.900 46.992 45.100 -0.015 0.000 0.956 36 G HN 2.793 nan 8.290 nan 0.000 0.560 37 G N -1.432 107.368 108.800 -0.000 0.000 2.512 37 G HA2 0.192 3.680 3.960 -0.786 0.000 0.240 37 G HA3 0.192 3.680 3.960 -0.786 0.000 0.240 37 G C -0.459 174.456 174.900 0.025 0.000 1.246 37 G CA 0.922 46.028 45.100 0.010 0.000 0.919 37 G HN 1.621 nan 8.290 nan 0.000 0.577 38 D N 0.944 121.367 120.400 0.039 0.000 2.547 38 D HA 0.511 4.680 4.640 -0.786 0.000 0.231 38 D C -0.311 176.042 176.300 0.088 0.000 1.099 38 D CA -0.320 53.726 54.000 0.076 0.000 0.901 38 D CB 1.634 42.489 40.800 0.091 0.000 1.478 38 D HN 0.771 nan 8.370 nan 0.000 0.471 39 N N -0.074 118.715 118.700 0.149 0.000 2.380 39 N HA 0.458 4.726 4.740 -0.786 0.000 0.290 39 N C -0.317 175.339 175.510 0.243 0.000 1.236 39 N CA -0.631 52.541 53.050 0.203 0.000 0.780 39 N CB 2.381 41.060 38.487 0.320 0.000 1.438 39 N HN 0.425 nan 8.380 nan 0.000 0.491 40 I N -2.864 117.857 120.570 0.251 0.000 2.612 40 I HA 0.803 4.501 4.170 -0.786 0.000 0.295 40 I C 0.367 176.564 176.117 0.134 0.000 1.011 40 I CA -0.507 60.928 61.300 0.224 0.000 1.326 40 I CB 1.347 39.479 38.000 0.220 0.000 1.427 40 I HN 0.727 nan 8.210 nan 0.000 0.537 41 G N 2.289 111.173 108.800 0.139 0.000 2.731 41 G HA2 0.310 3.798 3.960 -0.786 0.000 0.309 41 G HA3 0.310 3.798 3.960 -0.786 0.000 0.309 41 G C -1.309 173.645 174.900 0.089 0.000 1.273 41 G CA -0.721 44.334 45.100 -0.075 0.000 0.798 41 G HN 0.881 nan 8.290 nan 0.000 0.509 42 W N -0.226 120.892 121.300 -0.304 0.000 6.351 42 W HA -0.148 4.035 4.660 -0.795 0.000 0.403 42 W C -0.218 176.178 176.519 -0.204 0.000 1.540 42 W CA 0.262 57.456 57.345 -0.253 0.000 1.055 42 W CB -1.469 27.876 29.460 -0.192 0.000 2.721 42 W HN 0.249 nan 8.180 nan 0.000 1.542 43 I N 1.447 121.931 120.570 -0.143 0.000 2.342 43 I HA 0.147 3.846 4.170 -0.786 0.000 0.291 43 I C 0.532 176.614 176.117 -0.058 0.000 1.010 43 I CA 0.082 61.279 61.300 -0.170 0.000 1.308 43 I CB 0.866 38.603 38.000 -0.438 0.000 1.400 43 I HN -0.082 nan 8.210 nan 0.000 0.488 44 N N 3.519 122.221 118.700 0.004 0.000 2.380 44 N HA 0.228 4.496 4.740 -0.786 0.000 0.290 44 N C -1.211 174.342 175.510 0.073 0.000 1.236 44 N CA -0.869 52.197 53.050 0.026 0.000 0.780 44 N CB 0.942 39.437 38.487 0.013 0.000 1.438 44 N HN 0.464 nan 8.380 nan 0.000 0.491 45 D N -0.192 120.230 120.400 0.037 0.000 2.520 45 D HA 0.268 4.436 4.640 -0.786 0.000 0.243 45 D C 1.120 177.468 176.300 0.080 0.000 1.160 45 D CA 1.957 55.990 54.000 0.055 0.000 0.877 45 D CB -0.091 40.705 40.800 -0.006 0.000 1.150 45 D HN 0.724 nan 8.370 nan 0.000 0.494 46 G N 3.180 112.056 108.800 0.127 0.000 2.194 46 G HA2 -0.237 3.252 3.960 -0.786 0.000 0.236 46 G HA3 -0.237 3.252 3.960 -0.786 0.000 0.236 46 G C 0.188 175.217 174.900 0.213 0.000 0.987 46 G CA 0.082 45.270 45.100 0.146 0.000 0.635 46 G HN 0.618 nan 8.290 nan 0.000 0.520 47 D N 0.391 120.918 120.400 0.211 0.000 2.371 47 D HA 0.612 4.781 4.640 -0.786 0.000 0.242 47 D C 0.933 177.454 176.300 0.368 0.000 1.218 47 D CA 0.851 54.953 54.000 0.169 0.000 0.945 47 D CB 0.411 41.308 40.800 0.161 0.000 1.137 47 D HN 0.655 nan 8.370 nan 0.000 0.464 48 W N -1.479 119.948 121.300 0.211 0.000 3.059 48 W HA 0.507 4.671 4.660 -0.826 0.000 0.329 48 W C -1.763 174.823 176.519 0.111 0.000 1.246 48 W CA -1.059 56.343 57.345 0.094 0.000 1.190 48 W CB 0.261 29.754 29.460 0.056 0.000 1.423 48 W HN 0.202 nan 8.180 nan 0.000 0.571 49 V N -0.256 119.957 119.914 0.498 0.000 2.876 49 V HA 0.683 4.332 4.120 -0.786 0.000 0.312 49 V C -0.750 175.442 176.094 0.163 0.000 1.085 49 V CA -1.197 61.255 62.300 0.253 0.000 0.945 49 V CB 1.761 33.690 31.823 0.178 0.000 1.017 49 V HN 0.633 nan 8.190 nan 0.000 0.428 50 K N 2.521 122.841 120.400 -0.134 0.000 2.292 50 K HA 0.604 4.453 4.320 -0.786 0.000 0.257 50 K C -2.079 174.159 176.600 -0.603 0.000 0.940 50 K CA -0.671 55.316 56.287 -0.500 0.000 0.811 50 K CB 1.767 33.971 32.500 -0.492 0.000 1.120 50 K HN 0.814 nan 8.250 nan 0.000 0.428 51 Y N 2.233 122.531 120.300 -0.003 0.000 2.345 51 Y HA 0.245 4.319 4.550 -0.793 0.000 0.331 51 Y C -0.066 175.874 175.900 0.066 0.000 0.959 51 Y CA -0.773 57.401 58.100 0.125 0.000 1.204 51 Y CB 1.466 40.090 38.460 0.274 0.000 1.135 51 Y HN 0.511 nan 8.280 nan 0.000 0.477 52 E N 2.674 122.950 120.200 0.127 0.000 2.373 52 E HA 0.375 4.253 4.350 -0.786 0.000 0.263 52 E C -0.197 176.484 176.600 0.135 0.000 1.073 52 E CA -0.716 55.747 56.400 0.105 0.000 0.894 52 E CB 0.489 30.230 29.700 0.069 0.000 1.008 52 E HN 0.522 nan 8.360 nan 0.000 0.420 53 R N -0.493 120.081 120.500 0.125 0.000 3.336 53 R HA -0.156 3.712 4.340 -0.786 0.000 0.260 53 R C -0.983 175.392 176.300 0.126 0.000 1.032 53 R CA -0.072 56.095 56.100 0.111 0.000 0.693 53 R CB -2.161 28.185 30.300 0.076 0.000 1.134 53 R HN 0.167 nan 8.270 nan 0.000 0.433 54 V N 1.147 121.161 119.914 0.166 0.000 2.408 54 V HA 0.107 3.755 4.120 -0.786 0.000 0.267 54 V C 0.416 176.569 176.094 0.099 0.000 1.047 54 V CA -0.336 62.028 62.300 0.108 0.000 0.937 54 V CB 0.997 32.912 31.823 0.154 0.000 0.999 54 V HN 0.222 nan 8.190 nan 0.000 0.472 55 H N 5.272 124.283 119.070 -0.097 0.000 2.541 55 H HA 0.528 4.612 4.556 -0.786 0.000 0.316 55 H C -1.094 174.144 175.328 -0.149 0.000 1.043 55 H CA -0.703 55.323 56.048 -0.037 0.000 1.232 55 H CB 0.632 30.380 29.762 -0.024 0.000 1.406 55 H HN 0.469 nan 8.280 nan 0.000 0.469 56 F N 3.942 123.571 119.950 -0.534 0.000 2.391 56 F HA 0.151 4.194 4.527 -0.806 0.000 0.359 56 F C 1.449 177.069 175.800 -0.300 0.000 1.122 56 F CA -0.561 57.285 58.000 -0.257 0.000 1.120 56 F CB 1.269 40.206 39.000 -0.104 0.000 1.142 56 F HN 0.734 nan 8.300 nan 0.000 0.483 57 E N 2.909 123.205 120.200 0.161 0.000 2.371 57 E HA 0.031 3.909 4.350 -0.786 0.000 0.194 57 E C 0.148 176.848 176.600 0.167 0.000 1.012 57 E CA 0.153 56.673 56.400 0.200 0.000 0.860 57 E CB 0.377 30.219 29.700 0.235 0.000 0.811 57 E HN 0.646 nan 8.360 nan 0.000 0.502 58 R N 0.492 121.127 120.500 0.225 0.000 2.739 58 R HA 0.333 4.201 4.340 -0.786 0.000 0.271 58 R C -1.721 174.723 176.300 0.240 0.000 1.010 58 R CA -0.941 55.251 56.100 0.154 0.000 0.897 58 R CB 0.504 30.828 30.300 0.040 0.000 1.236 58 R HN -0.229 nan 8.270 nan 0.000 0.466 59 D N 0.985 121.471 120.400 0.143 0.000 2.455 59 D HA 0.285 4.453 4.640 -0.786 0.000 0.241 59 D C -0.253 176.181 176.300 0.222 0.000 1.138 59 D CA 0.660 54.737 54.000 0.128 0.000 0.877 59 D CB 0.985 41.822 40.800 0.061 0.000 1.187 59 D HN 0.654 nan 8.370 nan 0.000 0.451 60 A N 1.426 124.378 122.820 0.220 0.000 2.306 60 A HA 0.498 4.347 4.320 -0.786 0.000 0.314 60 A C 0.775 178.472 177.584 0.189 0.000 1.164 60 A CA -0.493 51.744 52.037 0.333 0.000 0.822 60 A CB 0.813 20.000 19.000 0.312 0.000 1.130 60 A HN 0.571 nan 8.150 nan 0.000 0.496 61 S N -0.100 115.733 115.700 0.222 0.000 2.559 61 S HA 0.352 4.350 4.470 -0.786 0.000 0.226 61 S C 0.450 175.145 174.600 0.159 0.000 1.030 61 S CA 0.490 58.778 58.200 0.147 0.000 0.956 61 S CB -0.363 62.903 63.200 0.110 0.000 0.900 61 S HN 1.722 nan 8.310 nan 0.000 0.510 62 S N 0.384 116.221 115.700 0.228 0.000 2.588 62 S HA 0.747 4.745 4.470 -0.786 0.000 0.269 62 S C -1.303 173.433 174.600 0.226 0.000 1.157 62 S CA -0.902 57.411 58.200 0.188 0.000 0.824 62 S CB 1.390 64.669 63.200 0.131 0.000 1.126 62 S HN 0.373 nan 8.310 nan 0.000 0.464 63 I N 0.417 121.036 120.570 0.082 0.000 2.689 63 I HA 0.562 4.260 4.170 -0.786 0.000 0.299 63 I C -1.318 174.780 176.117 -0.031 0.000 1.059 63 I CA -0.689 60.536 61.300 -0.124 0.000 1.055 63 I CB 1.952 39.736 38.000 -0.359 0.000 1.243 63 I HN 0.878 nan 8.210 nan 0.000 0.425 64 E N 6.027 126.227 120.200 -0.000 0.000 2.199 64 E HA 0.549 4.427 4.350 -0.786 0.000 0.265 64 E C -1.526 175.135 176.600 0.101 0.000 0.882 64 E CA -0.741 55.712 56.400 0.089 0.000 0.759 64 E CB 2.842 32.652 29.700 0.183 0.000 1.148 64 E HN 0.273 nan 8.360 nan 0.000 0.412 65 V N 2.490 122.408 119.914 0.008 0.000 2.638 65 V HA 0.407 4.055 4.120 -0.786 0.000 0.306 65 V C -0.430 175.503 176.094 -0.268 0.000 1.052 65 V CA -0.992 61.269 62.300 -0.065 0.000 0.885 65 V CB 1.885 33.705 31.823 -0.005 0.000 0.999 65 V HN 0.525 nan 8.190 nan 0.000 0.424 66 R N 3.525 123.642 120.500 -0.639 0.000 2.202 66 R HA 0.692 4.561 4.340 -0.786 0.000 0.334 66 R C -0.790 175.469 176.300 -0.068 0.000 1.036 66 R CA -0.187 55.509 56.100 -0.673 0.000 0.878 66 R CB 0.928 30.174 30.300 -1.756 0.000 1.067 66 R HN 0.775 nan 8.270 nan 0.000 0.457 67 V N 0.606 120.615 119.914 0.159 0.000 3.130 67 V HA 1.028 4.676 4.120 -0.786 0.000 0.310 67 V C -0.972 175.034 176.094 -0.148 0.000 1.158 67 V CA -0.822 61.562 62.300 0.139 0.000 1.029 67 V CB 1.945 33.779 31.823 0.018 0.000 1.057 67 V HN 0.823 nan 8.190 nan 0.000 0.436 68 A N 1.186 123.718 122.820 -0.480 0.000 2.572 68 A HA 0.970 4.818 4.320 -0.786 0.000 0.295 68 A C -0.593 176.769 177.584 -0.371 0.000 1.072 68 A CA -0.060 51.551 52.037 -0.709 0.000 0.691 68 A CB 1.879 19.973 19.000 -1.509 0.000 1.291 68 A HN 2.066 nan 8.150 nan 0.000 0.404 69 S N -0.313 115.135 115.700 -0.420 0.000 2.548 69 S HA 0.443 4.441 4.470 -0.786 0.000 0.278 69 S C -1.046 173.042 174.600 -0.854 0.000 1.150 69 S CA -0.206 57.673 58.200 -0.535 0.000 0.907 69 S CB 1.769 64.779 63.200 -0.317 0.000 1.108 69 S HN 0.728 nan 8.310 nan 0.000 0.459 70 D N 2.171 121.605 120.400 -1.610 0.000 2.349 70 D HA 0.218 4.387 4.640 -0.786 0.000 0.214 70 D C 0.904 176.684 176.300 -0.867 0.000 1.063 70 D CA 0.780 53.997 54.000 -1.306 0.000 0.847 70 D CB 0.480 40.181 40.800 -1.831 0.000 0.933 70 D HN 0.683 nan 8.370 nan 0.000 0.513 71 T N -4.502 109.604 114.554 -0.747 0.000 2.762 71 T HA 0.440 4.319 4.350 -0.786 0.000 0.272 71 T C -2.089 172.346 174.700 -0.441 0.000 0.982 71 T CA -1.468 60.305 62.100 -0.545 0.000 1.013 71 T CB 1.146 69.750 68.868 -0.440 0.000 1.309 71 T HN -0.396 nan 8.240 nan 0.000 0.572 72 P HA 0.185 nan 4.420 nan 0.000 0.228 72 P C 0.993 178.252 177.300 -0.069 0.000 1.151 72 P CA 1.711 64.660 63.100 -0.252 0.000 0.770 72 P CB -0.584 30.983 31.700 -0.222 0.000 0.786 73 G N -1.772 107.029 108.800 0.002 0.000 2.508 73 G HA2 0.223 3.711 3.960 -0.786 0.000 0.220 73 G HA3 0.223 3.711 3.960 -0.786 0.000 0.220 73 G C 0.042 175.030 174.900 0.147 0.000 1.287 73 G CA -0.488 44.642 45.100 0.051 0.000 0.916 73 G HN 0.600 nan 8.290 nan 0.000 0.574 74 G N -1.161 107.700 108.800 0.101 0.000 2.498 74 G HA2 0.805 4.293 3.960 -0.786 0.000 0.181 74 G HA3 0.805 4.293 3.960 -0.786 0.000 0.181 74 G C -0.610 174.345 174.900 0.091 0.000 1.169 74 G CA 0.641 45.806 45.100 0.108 0.000 0.992 74 G HN 1.974 nan 8.290 nan 0.000 0.490 75 R N -1.091 119.473 120.500 0.107 0.000 2.799 75 R HA 0.803 4.672 4.340 -0.786 0.000 0.270 75 R C -1.588 174.786 176.300 0.123 0.000 1.010 75 R CA -0.973 55.182 56.100 0.092 0.000 0.916 75 R CB 1.577 31.910 30.300 0.054 0.000 1.228 75 R HN 0.467 nan 8.270 nan 0.000 0.469 76 I N 1.494 122.112 120.570 0.080 0.000 2.389 76 I HA 0.296 3.994 4.170 -0.786 0.000 0.288 76 I C -0.384 175.707 176.117 -0.042 0.000 0.999 76 I CA -0.797 60.517 61.300 0.022 0.000 1.129 76 I CB 2.099 40.126 38.000 0.044 0.000 1.288 76 I HN 0.573 nan 8.210 nan 0.000 0.444 77 E N 6.193 126.341 120.200 -0.087 0.000 2.216 77 E HA 0.431 4.309 4.350 -0.786 0.000 0.279 77 E C -0.841 175.707 176.600 -0.088 0.000 0.997 77 E CA -0.781 55.577 56.400 -0.071 0.000 0.817 77 E CB 2.061 31.722 29.700 -0.066 0.000 1.096 77 E HN 0.321 nan 8.360 nan 0.000 0.393 78 I N 3.678 124.218 120.570 -0.050 0.000 2.312 78 I HA 0.320 4.018 4.170 -0.786 0.000 0.290 78 I C 0.215 176.314 176.117 -0.030 0.000 1.008 78 I CA -0.216 61.073 61.300 -0.018 0.000 1.226 78 I CB 0.445 38.472 38.000 0.045 0.000 1.371 78 I HN 0.419 nan 8.210 nan 0.000 0.468 79 R N 3.293 123.784 120.500 -0.015 0.000 2.837 79 R HA 0.763 4.632 4.340 -0.786 0.000 0.271 79 R C -0.317 175.999 176.300 0.026 0.000 0.993 79 R CA -0.770 55.301 56.100 -0.049 0.000 0.931 79 R CB 2.727 32.956 30.300 -0.119 0.000 1.206 79 R HN 0.707 nan 8.270 nan 0.000 0.474 80 T N -2.434 112.107 114.554 -0.022 0.000 2.916 80 T HA 0.628 4.507 4.350 -0.786 0.000 0.292 80 T C 0.837 175.574 174.700 0.060 0.000 1.055 80 T CA 0.113 62.267 62.100 0.089 0.000 1.009 80 T CB 2.033 70.891 68.868 -0.017 0.000 1.118 80 T HN 0.744 nan 8.240 nan 0.000 0.497 81 G N 1.148 110.066 108.800 0.196 0.000 2.579 81 G HA2 -0.121 3.368 3.960 -0.786 0.000 0.222 81 G HA3 -0.121 3.368 3.960 -0.786 0.000 0.222 81 G C 0.324 175.216 174.900 -0.014 0.000 1.201 81 G CA 0.732 45.897 45.100 0.109 0.000 0.710 81 G HN 2.274 nan 8.290 nan 0.000 0.516 82 S N -0.929 114.518 115.700 -0.422 0.000 2.636 82 S HA 0.705 4.703 4.470 -0.786 0.000 0.268 82 S C -2.638 171.089 174.600 -1.455 0.000 1.159 82 S CA -0.040 57.604 58.200 -0.925 0.000 0.815 82 S CB 1.688 64.612 63.200 -0.461 0.000 1.130 82 S HN 0.022 nan 8.310 nan 0.000 0.471 83 P HA 0.026 nan 4.420 nan 0.000 0.225 83 P C 1.131 178.091 177.300 -0.567 0.000 1.148 83 P CA 1.564 63.993 63.100 -1.119 0.000 0.779 83 P CB -0.223 30.829 31.700 -1.079 0.000 0.780 84 T N -5.232 109.057 114.554 -0.441 0.000 3.069 84 T HA 0.298 4.176 4.350 -0.786 0.000 0.252 84 T C 1.080 175.648 174.700 -0.219 0.000 1.053 84 T CA -0.274 61.672 62.100 -0.256 0.000 0.964 84 T CB -0.573 68.184 68.868 -0.185 0.000 1.005 84 T HN -0.021 nan 8.240 nan 0.000 0.532 85 G N 1.553 110.193 108.800 -0.266 0.000 2.630 85 G HA2 0.361 3.849 3.960 -0.786 0.000 0.236 85 G HA3 0.361 3.849 3.960 -0.786 0.000 0.236 85 G C -0.010 174.809 174.900 -0.136 0.000 1.248 85 G CA -0.496 44.497 45.100 -0.179 0.000 0.844 85 G HN 0.326 nan 8.290 nan 0.000 0.588 86 T N 0.773 115.266 114.554 -0.102 0.000 2.891 86 T HA -0.019 3.859 4.350 -0.786 0.000 0.296 86 T C 0.629 175.273 174.700 -0.093 0.000 1.025 86 T CA 0.008 62.056 62.100 -0.087 0.000 1.149 86 T CB 0.587 69.411 68.868 -0.074 0.000 1.007 86 T HN 0.426 nan 8.240 nan 0.000 0.528 87 L N 4.946 126.122 121.223 -0.079 0.000 2.477 87 L HA 0.167 4.036 4.340 -0.786 0.000 0.272 87 L C 0.764 177.592 176.870 -0.070 0.000 1.157 87 L CA 0.412 55.210 54.840 -0.070 0.000 0.889 87 L CB -0.026 42.000 42.059 -0.054 0.000 1.158 87 L HN 0.681 nan 8.230 nan 0.000 0.473 88 L N 5.042 126.220 121.223 -0.075 0.000 2.554 88 L HA 0.478 4.346 4.340 -0.786 0.000 0.225 88 L C 0.952 177.798 176.870 -0.040 0.000 1.104 88 L CA 0.324 55.115 54.840 -0.082 0.000 0.866 88 L CB -0.386 41.585 42.059 -0.145 0.000 1.047 88 L HN 0.848 nan 8.230 nan 0.000 0.468 89 G N -0.036 108.752 108.800 -0.020 0.000 2.316 89 G HA2 0.353 3.841 3.960 -0.786 0.000 0.296 89 G HA3 0.353 3.841 3.960 -0.786 0.000 0.296 89 G C -2.432 172.466 174.900 -0.004 0.000 1.399 89 G CA -0.452 44.648 45.100 0.000 0.000 0.833 89 G HN 0.060 nan 8.290 nan 0.000 0.565 90 D N -2.105 118.295 120.400 0.001 0.000 2.579 90 D HA 0.682 4.851 4.640 -0.786 0.000 0.257 90 D C -0.950 175.353 176.300 0.004 0.000 1.176 90 D CA -0.835 53.163 54.000 -0.003 0.000 0.914 90 D CB 1.857 42.655 40.800 -0.004 0.000 1.431 90 D HN 0.751 nan 8.370 nan 0.000 0.454 91 V N 0.353 120.270 119.914 0.006 0.000 2.686 91 V HA 0.399 4.047 4.120 -0.786 0.000 0.306 91 V C -0.697 175.412 176.094 0.025 0.000 1.065 91 V CA -0.905 61.403 62.300 0.013 0.000 0.894 91 V CB 1.620 33.447 31.823 0.005 0.000 1.004 91 V HN 0.494 nan 8.190 nan 0.000 0.424 92 Q N 2.556 122.369 119.800 0.022 0.000 2.261 92 Q HA 0.573 4.441 4.340 -0.786 0.000 0.252 92 Q C -0.784 175.229 176.000 0.022 0.000 0.915 92 Q CA -0.299 55.519 55.803 0.024 0.000 0.915 92 Q CB 2.361 31.109 28.738 0.016 0.000 1.204 92 Q HN 0.570 nan 8.270 nan 0.000 0.421 93 V N 5.691 125.622 119.914 0.029 0.000 2.407 93 V HA 0.372 4.021 4.120 -0.786 0.000 0.291 93 V C -2.082 174.007 176.094 -0.008 0.000 1.018 93 V CA -1.505 60.803 62.300 0.014 0.000 0.842 93 V CB 1.738 33.584 31.823 0.038 0.000 0.996 93 V HN 0.663 nan 8.190 nan 0.000 0.426 94 P HA 0.268 nan 4.420 nan 0.000 0.284 94 P C -0.622 176.611 177.300 -0.112 0.000 1.287 94 P CA -0.877 62.186 63.100 -0.062 0.000 0.824 94 P CB 0.878 32.543 31.700 -0.059 0.000 1.180 95 N N -0.438 118.176 118.700 -0.143 0.000 2.412 95 N HA 0.016 4.285 4.740 -0.786 0.000 0.258 95 N C 0.894 176.284 175.510 -0.199 0.000 1.236 95 N CA 0.653 53.575 53.050 -0.214 0.000 0.882 95 N CB 0.117 38.472 38.487 -0.221 0.000 1.066 95 N HN 0.406 nan 8.380 nan 0.000 0.465 96 T N 0.166 114.568 114.554 -0.253 0.000 3.040 96 T HA 0.328 4.207 4.350 -0.786 0.000 0.266 96 T C 1.159 175.722 174.700 -0.229 0.000 1.005 96 T CA 0.163 62.131 62.100 -0.220 0.000 0.906 96 T CB -0.045 68.676 68.868 -0.245 0.000 1.082 96 T HN 0.733 nan 8.240 nan 0.000 0.531 97 G N -0.142 108.495 108.800 -0.271 0.000 2.176 97 G HA2 0.291 3.779 3.960 -0.786 0.000 0.232 97 G HA3 0.291 3.779 3.960 -0.786 0.000 0.232 97 G C 0.468 175.193 174.900 -0.291 0.000 0.986 97 G CA -0.383 44.570 45.100 -0.245 0.000 0.643 97 G HN 1.672 nan 8.290 nan 0.000 0.522 98 G N -2.706 105.854 108.800 -0.400 0.000 2.328 98 G HA2 0.375 3.864 3.960 -0.786 0.000 0.299 98 G HA3 0.375 3.864 3.960 -0.786 0.000 0.299 98 G C 0.122 174.732 174.900 -0.482 0.000 1.435 98 G CA 0.129 44.964 45.100 -0.441 0.000 0.865 98 G HN 0.426 nan 8.290 nan 0.000 0.601 99 W N -0.430 120.700 121.300 -0.284 0.000 2.595 99 W HA 0.135 4.317 4.660 -0.796 0.000 0.257 99 W C 1.817 178.062 176.519 -0.457 0.000 1.267 99 W CA 0.538 57.667 57.345 -0.360 0.000 1.300 99 W CB 0.467 29.756 29.460 -0.285 0.000 1.120 99 W HN 0.312 nan 8.180 nan 0.000 0.618 100 Q N -0.128 119.569 119.800 -0.171 0.000 2.115 100 Q HA 0.121 3.989 4.340 -0.786 0.000 0.249 100 Q C -0.258 175.576 176.000 -0.277 0.000 0.830 100 Q CA 0.222 55.914 55.803 -0.186 0.000 1.104 100 Q CB 0.715 29.570 28.738 0.195 0.000 1.207 100 Q HN 0.167 nan 8.270 nan 0.000 0.464 101 Q N 0.300 119.828 119.800 -0.453 0.000 2.465 101 Q HA 0.193 4.061 4.340 -0.786 0.000 0.237 101 Q C -0.843 174.910 176.000 -0.412 0.000 1.051 101 Q CA 0.020 55.649 55.803 -0.289 0.000 0.874 101 Q CB 0.266 28.868 28.738 -0.226 0.000 1.207 101 Q HN 0.164 nan 8.270 nan 0.000 0.508 102 W N 2.454 123.739 121.300 -0.025 0.000 2.376 102 W HA 0.357 4.530 4.660 -0.811 0.000 0.322 102 W C 0.704 177.197 176.519 -0.044 0.000 1.160 102 W CA -0.350 56.971 57.345 -0.040 0.000 1.218 102 W CB 1.020 30.463 29.460 -0.028 0.000 1.205 102 W HN 0.403 nan 8.180 nan 0.000 0.559 103 Q N 0.973 120.865 119.800 0.153 0.000 2.456 103 Q HA 0.597 4.466 4.340 -0.786 0.000 0.284 103 Q C -1.310 174.720 176.000 0.049 0.000 1.061 103 Q CA -0.811 55.039 55.803 0.078 0.000 0.799 103 Q CB 2.168 30.913 28.738 0.011 0.000 1.445 103 Q HN 0.311 nan 8.270 nan 0.000 0.411 104 T N 2.031 116.606 114.554 0.036 0.000 2.771 104 T HA 0.540 4.418 4.350 -0.786 0.000 0.281 104 T C -0.301 174.410 174.700 0.018 0.000 0.982 104 T CA -0.458 61.644 62.100 0.002 0.000 0.978 104 T CB 1.044 69.957 68.868 0.075 0.000 0.930 104 T HN 0.524 nan 8.240 nan 0.000 0.447 105 V N 1.159 121.074 119.914 0.001 0.000 2.919 105 V HA 1.017 4.666 4.120 -0.786 0.000 0.316 105 V C -0.079 176.028 176.094 0.022 0.000 1.077 105 V CA -0.901 61.406 62.300 0.012 0.000 0.977 105 V CB 1.785 33.611 31.823 0.004 0.000 1.039 105 V HN 0.969 nan 8.190 nan 0.000 0.441 106 T N -0.685 113.886 114.554 0.027 0.000 2.896 106 T HA 0.911 4.790 4.350 -0.786 0.000 0.297 106 T C -0.209 174.507 174.700 0.027 0.000 1.108 106 T CA -0.115 62.004 62.100 0.033 0.000 1.004 106 T CB 1.559 70.458 68.868 0.051 0.000 1.159 106 T HN 1.844 nan 8.240 nan 0.000 0.499 107 G N 1.033 109.850 108.800 0.028 0.000 2.696 107 G HA2 0.530 4.019 3.960 -0.786 0.000 0.295 107 G HA3 0.530 4.019 3.960 -0.786 0.000 0.295 107 G C -1.217 173.710 174.900 0.045 0.000 1.398 107 G CA -0.971 44.146 45.100 0.029 0.000 0.920 107 G HN 0.792 nan 8.290 nan 0.000 0.492 108 N N -0.364 118.363 118.700 0.044 0.000 2.518 108 N HA 0.413 4.682 4.740 -0.786 0.000 0.266 108 N C 0.228 175.774 175.510 0.060 0.000 1.196 108 N CA 0.146 53.229 53.050 0.056 0.000 0.947 108 N CB 2.034 40.545 38.487 0.040 0.000 1.098 108 N HN 0.651 nan 8.380 nan 0.000 0.450 109 V N -0.480 119.485 119.914 0.084 0.000 3.102 109 V HA 0.540 4.189 4.120 -0.786 0.000 0.312 109 V C -0.965 175.149 176.094 0.034 0.000 1.135 109 V CA -0.939 61.402 62.300 0.069 0.000 1.022 109 V CB 2.293 34.204 31.823 0.147 0.000 1.056 109 V HN 0.516 nan 8.190 nan 0.000 0.436 110 Q N 2.006 121.791 119.800 -0.024 0.000 2.337 110 Q HA 0.685 4.553 4.340 -0.786 0.000 0.264 110 Q C -1.432 174.477 176.000 -0.153 0.000 1.007 110 Q CA -0.255 55.514 55.803 -0.057 0.000 0.727 110 Q CB 2.232 30.943 28.738 -0.044 0.000 1.256 110 Q HN 0.782 nan 8.270 nan 0.000 0.467 111 I N 2.181 122.619 120.570 -0.219 0.000 2.447 111 I HA 0.262 3.960 4.170 -0.786 0.000 0.287 111 I C -0.087 175.848 176.117 -0.303 0.000 1.023 111 I CA -0.738 60.295 61.300 -0.445 0.000 1.083 111 I CB 1.920 39.377 38.000 -0.906 0.000 1.245 111 I HN 0.407 nan 8.210 nan 0.000 0.434 112 Q N 6.018 125.699 119.800 -0.197 0.000 2.312 112 Q HA 0.354 4.223 4.340 -0.786 0.000 0.236 112 Q C -2.333 173.694 176.000 0.044 0.000 0.965 112 Q CA -1.752 54.028 55.803 -0.038 0.000 0.894 112 Q CB 0.494 29.238 28.738 0.010 0.000 1.225 112 Q HN 0.296 nan 8.270 nan 0.000 0.478 113 P HA 0.096 nan 4.420 nan 0.000 0.266 113 P C -0.452 176.869 177.300 0.035 0.000 1.195 113 P CA 0.432 63.583 63.100 0.084 0.000 0.768 113 P CB 0.509 32.251 31.700 0.070 0.000 0.838 114 G N 0.737 109.475 108.800 -0.104 0.000 2.341 114 G HA2 0.329 3.817 3.960 -0.786 0.000 0.293 114 G HA3 0.329 3.817 3.960 -0.786 0.000 0.293 114 G C -1.620 172.988 174.900 -0.486 0.000 1.298 114 G CA -0.603 44.305 45.100 -0.320 0.000 0.868 114 G HN 0.381 nan 8.290 nan 0.000 0.540 115 T N 0.684 114.955 114.554 -0.472 0.000 2.779 115 T HA 0.719 4.598 4.350 -0.786 0.000 0.280 115 T C -1.253 173.187 174.700 -0.434 0.000 0.987 115 T CA -0.005 61.962 62.100 -0.221 0.000 0.966 115 T CB 0.958 69.860 68.868 0.056 0.000 0.933 115 T HN 0.432 nan 8.240 nan 0.000 0.442 116 Y N 0.085 120.473 120.300 0.147 0.000 2.581 116 Y HA 0.412 4.492 4.550 -0.784 0.000 0.345 116 Y C -0.258 175.722 175.900 0.133 0.000 1.036 116 Y CA -1.488 56.684 58.100 0.119 0.000 1.042 116 Y CB 1.387 39.908 38.460 0.101 0.000 1.289 116 Y HN 0.442 nan 8.280 nan 0.000 0.471 117 D N 1.735 122.310 120.400 0.291 0.000 2.339 117 D HA 0.317 4.485 4.640 -0.786 0.000 0.241 117 D C -0.804 175.632 176.300 0.226 0.000 1.183 117 D CA 0.035 54.155 54.000 0.200 0.000 0.859 117 D CB 1.431 42.332 40.800 0.169 0.000 1.067 117 D HN 0.137 nan 8.370 nan 0.000 0.484 118 V N 3.817 123.850 119.914 0.198 0.000 2.439 118 V HA 0.242 3.890 4.120 -0.786 0.000 0.282 118 V C -0.442 175.724 176.094 0.119 0.000 1.039 118 V CA -0.532 61.912 62.300 0.240 0.000 0.913 118 V CB 0.429 32.461 31.823 0.348 0.000 0.983 118 V HN 0.378 nan 8.190 nan 0.000 0.460 119 Y N 4.571 124.917 120.300 0.077 0.000 2.352 119 Y HA 0.588 4.665 4.550 -0.788 0.000 0.339 119 Y C 0.056 175.937 175.900 -0.032 0.000 0.992 119 Y CA -0.797 57.314 58.100 0.018 0.000 1.100 119 Y CB 1.712 40.070 38.460 -0.169 0.000 1.192 119 Y HN 0.390 nan 8.280 nan 0.000 0.458 120 L N 4.926 126.192 121.223 0.073 0.000 2.265 120 L HA 0.544 4.413 4.340 -0.786 0.000 0.289 120 L C -0.930 175.670 176.870 -0.450 0.000 1.033 120 L CA -0.929 53.780 54.840 -0.219 0.000 0.814 120 L CB 0.948 42.834 42.059 -0.288 0.000 1.203 120 L HN 0.344 nan 8.230 nan 0.000 0.423 121 V N 3.618 123.281 119.914 -0.418 0.000 2.417 121 V HA 0.409 4.058 4.120 -0.786 0.000 0.291 121 V C -0.286 175.566 176.094 -0.403 0.000 1.024 121 V CA -0.469 61.643 62.300 -0.313 0.000 0.861 121 V CB 1.503 33.270 31.823 -0.093 0.000 0.985 121 V HN 0.337 nan 8.190 nan 0.000 0.436 122 F N 4.358 124.386 119.950 0.129 0.000 2.408 122 F HA 0.698 4.700 4.527 -0.874 0.000 0.344 122 F C 0.508 176.345 175.800 0.061 0.000 1.112 122 F CA -0.647 57.402 58.000 0.082 0.000 1.096 122 F CB 1.253 40.299 39.000 0.077 0.000 1.129 122 F HN 0.230 nan 8.300 nan 0.000 0.486 123 K N 1.865 122.382 120.400 0.195 0.000 2.464 123 K HA 0.844 4.692 4.320 -0.786 0.000 0.253 123 K C -0.117 176.533 176.600 0.083 0.000 0.933 123 K CA -0.783 55.566 56.287 0.104 0.000 0.801 123 K CB 2.299 34.834 32.500 0.058 0.000 1.271 123 K HN 0.840 nan 8.250 nan 0.000 0.430 124 G N -0.062 108.758 108.800 0.034 0.000 2.360 124 G HA2 0.063 3.552 3.960 -0.786 0.000 0.276 124 G HA3 0.063 3.552 3.960 -0.786 0.000 0.276 124 G C -1.271 173.577 174.900 -0.087 0.000 1.256 124 G CA -0.563 44.537 45.100 0.001 0.000 0.890 124 G HN 0.389 nan 8.290 nan 0.000 0.486 125 S N 1.043 116.623 115.700 -0.199 0.000 2.560 125 S HA 0.377 4.376 4.470 -0.786 0.000 0.284 125 S C -0.703 173.667 174.600 -0.383 0.000 1.327 125 S CA -0.046 57.956 58.200 -0.331 0.000 1.055 125 S CB 1.086 63.937 63.200 -0.582 0.000 0.868 125 S HN 0.407 nan 8.310 nan 0.000 0.506 126 P HA 0.067 nan 4.420 nan 0.000 0.241 126 P C 0.388 177.576 177.300 -0.186 0.000 1.191 126 P CA 0.484 63.483 63.100 -0.168 0.000 0.771 126 P CB 0.172 31.820 31.700 -0.086 0.000 0.929 127 E N -0.345 119.686 120.200 -0.281 0.000 2.478 127 E HA 0.037 3.916 4.350 -0.786 0.000 0.194 127 E C 0.285 176.869 176.600 -0.026 0.000 1.045 127 E CA 0.338 56.663 56.400 -0.126 0.000 0.868 127 E CB -0.184 29.497 29.700 -0.033 0.000 0.885 127 E HN 0.501 nan 8.360 nan 0.000 0.505 128 Y N -1.891 118.432 120.300 0.038 0.000 2.609 128 Y HA 0.525 4.601 4.550 -0.790 0.000 0.336 128 Y C -0.674 175.268 175.900 0.069 0.000 1.129 128 Y CA -1.909 56.224 58.100 0.055 0.000 1.040 128 Y CB 0.329 38.819 38.460 0.051 0.000 1.310 128 Y HN -0.388 nan 8.280 nan 0.000 0.460 129 D N 1.209 121.788 120.400 0.297 0.000 2.372 129 D HA 0.283 4.451 4.640 -0.786 0.000 0.243 129 D C 0.614 177.154 176.300 0.399 0.000 1.121 129 D CA -0.035 54.084 54.000 0.199 0.000 0.898 129 D CB 1.346 42.160 40.800 0.024 0.000 1.202 129 D HN 0.729 nan 8.370 nan 0.000 0.428 130 L N 0.571 121.941 121.223 0.245 0.000 2.316 130 L HA 0.259 4.127 4.340 -0.786 0.000 0.207 130 L C 0.835 177.840 176.870 0.224 0.000 1.070 130 L CA 0.457 55.447 54.840 0.250 0.000 0.820 130 L CB -0.160 41.981 42.059 0.136 0.000 0.992 130 L HN 0.491 nan 8.230 nan 0.000 0.466 131 M N -2.985 116.736 119.600 0.201 0.000 3.015 131 M HA 0.398 4.407 4.480 -0.786 0.000 0.272 131 M C -2.147 174.166 176.300 0.022 0.000 1.085 131 M CA -0.783 54.608 55.300 0.153 0.000 0.795 131 M CB 1.813 34.426 32.600 0.021 0.000 1.632 131 M HN -0.285 nan 8.290 nan 0.000 0.535 132 N N 0.461 119.170 118.700 0.015 0.000 2.335 132 N HA 0.849 5.117 4.740 -0.786 0.000 0.304 132 N C -1.662 173.932 175.510 0.140 0.000 1.135 132 N CA -0.463 52.588 53.050 0.002 0.000 0.817 132 N CB 2.684 41.172 38.487 0.001 0.000 1.294 132 N HN 0.555 nan 8.380 nan 0.000 0.497 133 V N 1.932 121.996 119.914 0.250 0.000 2.623 133 V HA 0.293 3.941 4.120 -0.786 0.000 0.304 133 V C 0.779 177.031 176.094 0.263 0.000 1.054 133 V CA -0.733 61.742 62.300 0.290 0.000 0.882 133 V CB 1.922 33.885 31.823 0.233 0.000 1.002 133 V HN 0.627 nan 8.190 nan 0.000 0.424 134 N N 3.705 122.437 118.700 0.055 0.000 2.333 134 N HA 0.134 4.402 4.740 -0.786 0.000 0.183 134 N C 0.025 175.565 175.510 0.049 0.000 1.030 134 N CA 1.010 53.955 53.050 -0.176 0.000 0.867 134 N CB 0.558 38.596 38.487 -0.749 0.000 1.027 134 N HN 0.766 nan 8.380 nan 0.000 0.435 135 W N -0.711 120.634 121.300 0.074 0.000 2.959 135 W HA 0.437 4.617 4.660 -0.799 0.000 0.358 135 W C -1.623 174.976 176.519 0.133 0.000 1.228 135 W CA -1.046 56.312 57.345 0.022 0.000 1.183 135 W CB -0.024 29.368 29.460 -0.114 0.000 1.467 135 W HN -0.127 nan 8.180 nan 0.000 0.578 136 F N -0.076 120.103 119.950 0.382 0.000 2.662 136 F HA 0.867 5.514 4.527 0.200 0.000 0.312 136 F C -1.824 174.081 175.800 0.176 0.000 1.113 136 F CA -1.586 56.545 58.000 0.219 0.000 0.951 136 F CB 1.314 40.273 39.000 -0.068 0.000 1.344 136 F HN 0.376 nan 8.300 nan 0.000 0.462 137 V N 1.899 121.924 119.914 0.184 0.000 2.969 137 V HA 0.611 4.259 4.120 -0.786 0.000 0.304 137 V C -1.758 174.335 176.094 -0.002 0.000 1.192 137 V CA -0.907 61.424 62.300 0.052 0.000 0.962 137 V CB 2.044 33.905 31.823 0.064 0.000 1.045 137 V HN 0.755 nan 8.190 nan 0.000 0.428 138 F N 5.280 125.314 119.950 0.141 0.000 2.408 138 F HA 0.806 4.871 4.527 -0.771 0.000 0.325 138 F C 0.672 176.681 175.800 0.348 0.000 1.082 138 F CA -0.554 57.567 58.000 0.201 0.000 1.032 138 F CB 1.192 40.260 39.000 0.113 0.000 1.259 138 F HN 0.263 nan 8.300 nan 0.000 0.503 139 R N 0.777 121.619 120.500 0.569 0.000 2.744 139 R HA 0.800 4.668 4.340 -0.786 0.000 0.279 139 R C -0.779 175.770 176.300 0.416 0.000 0.977 139 R CA -1.095 55.266 56.100 0.436 0.000 0.906 139 R CB 1.707 32.154 30.300 0.244 0.000 1.197 139 R HN 0.744 nan 8.270 nan 0.000 0.463 140 A N 0.000 122.935 122.820 0.191 0.000 2.254 140 A HA 0.000 3.848 4.320 -0.786 0.000 0.244 140 A CA 0.000 52.091 52.037 0.091 0.000 0.836 140 A CB 0.000 18.906 19.000 -0.157 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486