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 1oqe_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.825 31.823 0.002 0.000 1.184 2 T N -1.161 113.396 114.554 0.005 0.000 2.883 2 T HA 0.689 5.039 4.350 -0.000 0.000 0.296 2 T C -1.151 173.558 174.700 0.015 0.000 1.117 2 T CA -0.600 61.506 62.100 0.011 0.000 1.006 2 T CB 2.503 71.383 68.868 0.019 0.000 1.191 2 T HN 0.215 nan 8.240 nan 0.000 0.508 3 Q N 1.497 121.312 119.800 0.026 0.000 2.398 3 Q HA 0.351 4.691 4.340 -0.000 0.000 0.251 3 Q C -1.005 175.040 176.000 0.075 0.000 0.999 3 Q CA -0.864 54.961 55.803 0.036 0.000 0.874 3 Q CB 0.832 29.592 28.738 0.037 0.000 1.215 3 Q HN 0.546 nan 8.270 nan 0.000 0.470 4 D N 1.957 122.402 120.400 0.075 0.000 2.382 4 D HA 0.229 4.868 4.640 -0.000 0.000 0.240 4 D C -0.148 176.240 176.300 0.147 0.000 1.146 4 D CA 0.079 54.144 54.000 0.108 0.000 0.897 4 D CB 0.688 41.549 40.800 0.101 0.000 1.197 4 D HN 0.626 nan 8.370 nan 0.000 0.432 5 C N 0.129 119.516 119.300 0.145 0.000 3.302 5 C HA 0.758 5.218 4.460 -0.000 0.000 0.347 5 C C -1.202 173.730 174.990 -0.097 0.000 1.218 5 C CA -1.182 57.903 59.018 0.111 0.000 1.234 5 C CB 0.011 27.897 27.740 0.243 0.000 1.551 5 C HN 0.655 nan 8.230 nan 0.000 0.501 6 L N 1.396 122.452 121.223 -0.277 0.000 2.464 6 L HA 0.697 5.037 4.340 -0.000 0.000 0.266 6 L C -0.852 175.644 176.870 -0.624 0.000 0.965 6 L CA -0.006 54.523 54.840 -0.519 0.000 0.833 6 L CB 1.848 43.702 42.059 -0.341 0.000 1.296 6 L HN 0.985 nan 8.230 nan 0.000 0.405 7 Q N 3.435 122.740 119.800 -0.827 0.000 2.353 7 Q HA 0.590 4.930 4.340 -0.000 0.000 0.268 7 Q C -1.820 173.970 176.000 -0.349 0.000 1.045 7 Q CA -0.790 54.708 55.803 -0.509 0.000 0.811 7 Q CB 2.092 30.643 28.738 -0.312 0.000 1.305 7 Q HN 0.547 nan 8.270 nan 0.000 0.447 8 L N 3.696 124.725 121.223 -0.323 0.000 2.334 8 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 8 L C -0.706 176.167 176.870 0.005 0.000 1.013 8 L CA -0.508 54.191 54.840 -0.234 0.000 0.816 8 L CB 1.885 43.590 42.059 -0.591 0.000 1.278 8 L HN 0.699 nan 8.230 nan 0.000 0.431 9 I N 0.966 121.706 120.570 0.282 0.000 2.730 9 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 9 I C -0.120 176.361 176.117 0.607 0.000 1.089 9 I CA -0.917 60.653 61.300 0.451 0.000 1.041 9 I CB 2.144 40.310 38.000 0.277 0.000 1.235 9 I HN 0.719 nan 8.210 nan 0.000 0.423 10 A N 3.346 126.480 122.820 0.522 0.000 2.540 10 A HA 0.077 4.397 4.320 -0.000 0.000 0.239 10 A C -0.362 177.291 177.584 0.115 0.000 1.061 10 A CA 0.260 52.402 52.037 0.174 0.000 0.758 10 A CB -0.056 18.956 19.000 0.021 0.000 0.991 10 A HN 0.657 nan 8.150 nan 0.000 0.502 11 D N 1.803 122.222 120.400 0.031 0.000 2.467 11 D HA 0.260 4.900 4.640 -0.000 0.000 0.220 11 D C 1.291 177.585 176.300 -0.009 0.000 1.103 11 D CA 0.349 54.370 54.000 0.034 0.000 0.886 11 D CB 0.443 41.266 40.800 0.040 0.000 1.025 11 D HN 0.416 nan 8.370 nan 0.000 0.514 12 S N 2.532 118.234 115.700 0.004 0.000 2.537 12 S HA -0.124 4.346 4.470 -0.000 0.000 0.240 12 S C 1.012 175.606 174.600 -0.009 0.000 0.981 12 S CA 0.568 58.762 58.200 -0.010 0.000 0.948 12 S CB -0.182 63.020 63.200 0.004 0.000 0.759 12 S HN 0.570 nan 8.310 nan 0.000 0.531 13 E N 1.551 121.750 120.200 -0.001 0.000 2.465 13 E HA 0.087 4.436 4.350 -0.000 0.000 0.191 13 E C 0.227 176.823 176.600 -0.007 0.000 1.053 13 E CA 0.370 56.770 56.400 -0.000 0.000 0.869 13 E CB 0.425 30.130 29.700 0.009 0.000 0.977 13 E HN 0.785 nan 8.360 nan 0.000 0.483 14 T N -1.503 113.040 114.554 -0.018 0.000 2.909 14 T HA 0.465 4.814 4.350 -0.000 0.000 0.299 14 T C -2.963 171.714 174.700 -0.038 0.000 1.073 14 T CA -2.397 59.690 62.100 -0.023 0.000 0.999 14 T CB 2.159 71.015 68.868 -0.020 0.000 1.098 14 T HN -0.305 nan 8.240 nan 0.000 0.477 15 P HA 0.235 nan 4.420 nan 0.000 0.269 15 P C 0.323 177.592 177.300 -0.050 0.000 1.215 15 P CA -0.242 62.837 63.100 -0.036 0.000 0.780 15 P CB 0.198 31.884 31.700 -0.023 0.000 0.898 16 T N -0.174 114.346 114.554 -0.057 0.000 2.930 16 T HA 0.267 4.616 4.350 -0.000 0.000 0.306 16 T C 0.389 175.078 174.700 -0.019 0.000 1.045 16 T CA -0.453 61.608 62.100 -0.066 0.000 1.134 16 T CB -0.180 68.645 68.868 -0.071 0.000 0.961 16 T HN 0.148 nan 8.240 nan 0.000 0.545 17 I N 2.430 123.007 120.570 0.012 0.000 2.352 17 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 17 I C 0.440 176.645 176.117 0.147 0.000 1.036 17 I CA -0.517 60.820 61.300 0.063 0.000 1.336 17 I CB 1.035 39.066 38.000 0.052 0.000 1.407 17 I HN 0.582 nan 8.210 nan 0.000 0.497 18 Q N 6.606 126.468 119.800 0.104 0.000 2.271 18 Q HA 0.488 4.828 4.340 -0.000 0.000 0.258 18 Q C -0.805 175.285 176.000 0.150 0.000 0.936 18 Q CA -0.360 55.520 55.803 0.127 0.000 0.909 18 Q CB 1.459 30.237 28.738 0.066 0.000 1.253 18 Q HN 0.459 nan 8.270 nan 0.000 0.440 19 K N 1.366 121.907 120.400 0.235 0.000 2.606 19 K HA 0.447 4.767 4.320 -0.000 0.000 0.259 19 K C -0.538 176.227 176.600 0.274 0.000 1.001 19 K CA 0.050 56.463 56.287 0.209 0.000 0.881 19 K CB 0.778 33.369 32.500 0.151 0.000 1.288 19 K HN 0.696 nan 8.250 nan 0.000 0.452 20 G N 3.753 112.662 108.800 0.181 0.000 2.386 20 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.295 20 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.295 20 G C 0.302 175.355 174.900 0.255 0.000 0.979 20 G CA 1.489 46.707 45.100 0.196 0.000 1.193 20 G HN 2.042 nan 8.290 nan 0.000 0.508 21 S N -3.527 112.253 115.700 0.133 0.000 3.380 21 S HA -0.286 4.184 4.470 -0.000 0.000 0.300 21 S C 0.284 174.812 174.600 -0.121 0.000 1.255 21 S CA 1.880 60.082 58.200 0.004 0.000 0.963 21 S CB -2.233 60.933 63.200 -0.058 0.000 1.106 21 S HN 1.827 nan 8.310 nan 0.000 0.629 22 Y N 0.603 120.905 120.300 0.003 0.000 2.524 22 Y HA 0.686 5.236 4.550 -0.000 0.000 0.344 22 Y C 0.766 176.585 175.900 -0.135 0.000 1.012 22 Y CA -0.560 57.470 58.100 -0.117 0.000 1.068 22 Y CB 2.229 40.586 38.460 -0.172 0.000 1.249 22 Y HN 0.208 nan 8.280 nan 0.000 0.468 23 T N 3.474 117.945 114.554 -0.138 0.000 2.797 23 T HA 0.543 4.893 4.350 -0.000 0.000 0.279 23 T C -1.273 173.223 174.700 -0.340 0.000 0.991 23 T CA -0.553 61.479 62.100 -0.113 0.000 0.979 23 T CB 0.186 69.001 68.868 -0.089 0.000 0.943 23 T HN 0.223 nan 8.240 nan 0.000 0.444 24 F N 1.657 121.577 119.950 -0.050 0.000 2.467 24 F HA 0.475 5.002 4.527 -0.000 0.000 0.336 24 F C 0.249 175.891 175.800 -0.263 0.000 1.123 24 F CA -1.120 56.809 58.000 -0.119 0.000 0.964 24 F CB 1.284 40.234 39.000 -0.082 0.000 1.136 24 F HN 0.199 nan 8.300 nan 0.000 0.447 25 V N 4.757 124.482 119.914 -0.315 0.000 2.655 25 V HA 0.129 4.249 4.120 -0.000 0.000 0.300 25 V C -2.130 173.456 176.094 -0.848 0.000 1.044 25 V CA -1.392 60.492 62.300 -0.693 0.000 1.095 25 V CB 0.552 31.646 31.823 -1.215 0.000 0.952 25 V HN 0.484 nan 8.190 nan 0.000 0.485 26 P HA 0.178 nan 4.420 nan 0.000 0.280 26 P C -0.937 176.162 177.300 -0.336 0.000 1.300 26 P CA -0.133 62.766 63.100 -0.334 0.000 0.785 26 P CB 0.228 31.824 31.700 -0.174 0.000 0.874 27 W N 4.138 125.465 121.300 0.044 0.000 2.375 27 W HA 0.562 5.222 4.660 -0.000 0.000 0.336 27 W C -0.168 176.375 176.519 0.041 0.000 1.160 27 W CA -0.782 56.596 57.345 0.055 0.000 1.266 27 W CB 0.853 30.361 29.460 0.082 0.000 1.195 27 W HN 0.169 nan 8.180 nan 0.000 0.599 28 L N 2.968 124.419 121.223 0.380 0.000 2.422 28 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 28 L C -1.036 175.936 176.870 0.170 0.000 0.984 28 L CA -1.066 53.899 54.840 0.208 0.000 0.819 28 L CB 1.531 43.688 42.059 0.164 0.000 1.330 28 L HN 0.339 nan 8.230 nan 0.000 0.410 29 L N 2.666 123.947 121.223 0.098 0.000 2.455 29 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 29 L C 1.009 177.917 176.870 0.064 0.000 1.174 29 L CA 1.130 55.995 54.840 0.042 0.000 0.869 29 L CB 1.150 43.221 42.059 0.020 0.000 1.130 29 L HN 0.856 nan 8.230 nan 0.000 0.474 30 S N 4.823 120.546 115.700 0.039 0.000 2.398 30 S HA 0.288 4.758 4.470 -0.000 0.000 0.220 30 S C -0.038 174.690 174.600 0.214 0.000 1.046 30 S CA 0.504 58.777 58.200 0.121 0.000 0.953 30 S CB -0.039 63.239 63.200 0.131 0.000 0.856 30 S HN 0.701 nan 8.310 nan 0.000 0.506 31 F N 0.036 119.992 119.950 0.010 0.000 2.746 31 F HA 0.655 5.182 4.527 -0.000 0.000 0.311 31 F C -1.378 174.422 175.800 -0.001 0.000 1.135 31 F CA -1.158 56.847 58.000 0.008 0.000 0.954 31 F CB 0.974 39.980 39.000 0.010 0.000 1.276 31 F HN -0.039 nan 8.300 nan 0.000 0.440 32 K N 3.266 123.724 120.400 0.098 0.000 2.397 32 K HA 0.641 4.961 4.320 -0.000 0.000 0.253 32 K C -1.690 175.030 176.600 0.201 0.000 0.932 32 K CA -0.875 55.405 56.287 -0.012 0.000 0.795 32 K CB 2.127 34.611 32.500 -0.026 0.000 1.159 32 K HN 1.018 nan 8.250 nan 0.000 0.424 33 R N 2.991 123.606 120.500 0.191 0.000 2.502 33 R HA 0.459 4.799 4.340 -0.000 0.000 0.300 33 R C -0.506 175.867 176.300 0.121 0.000 0.984 33 R CA 0.344 56.569 56.100 0.207 0.000 0.882 33 R CB 1.394 31.887 30.300 0.321 0.000 1.180 33 R HN 0.934 nan 8.270 nan 0.000 0.444 34 G N 1.559 110.410 108.800 0.085 0.000 2.587 34 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.212 34 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.212 34 G C 0.136 175.065 174.900 0.049 0.000 1.327 34 G CA -0.003 45.135 45.100 0.063 0.000 0.898 34 G HN 0.793 nan 8.290 nan 0.000 0.551 35 S N -1.571 114.157 115.700 0.047 0.000 2.589 35 S HA 0.556 5.026 4.470 -0.000 0.000 0.235 35 S C 2.320 176.947 174.600 0.044 0.000 1.051 35 S CA 1.255 59.477 58.200 0.037 0.000 0.978 35 S CB 0.561 63.780 63.200 0.031 0.000 0.929 35 S HN 2.190 nan 8.310 nan 0.000 0.523 36 A N 1.554 124.419 122.820 0.076 0.000 2.024 36 A HA 0.320 4.640 4.320 -0.000 0.000 0.220 36 A C 0.783 178.420 177.584 0.089 0.000 1.164 36 A CA 0.803 52.915 52.037 0.125 0.000 0.643 36 A CB -0.469 18.663 19.000 0.219 0.000 0.806 36 A HN 0.580 nan 8.150 nan 0.000 0.451 37 L N -1.004 120.241 121.223 0.036 0.000 2.381 37 L HA 0.598 4.938 4.340 -0.000 0.000 0.268 37 L C -0.523 176.302 176.870 -0.075 0.000 0.997 37 L CA -0.514 54.294 54.840 -0.054 0.000 0.818 37 L CB 2.182 44.189 42.059 -0.087 0.000 1.310 37 L HN 0.178 nan 8.230 nan 0.000 0.416 38 E N 0.787 120.926 120.200 -0.101 0.000 2.393 38 E HA 0.346 4.696 4.350 -0.000 0.000 0.273 38 E C -1.492 175.044 176.600 -0.107 0.000 0.918 38 E CA -0.865 55.483 56.400 -0.086 0.000 0.773 38 E CB 2.860 32.526 29.700 -0.057 0.000 1.275 38 E HN 0.615 nan 8.360 nan 0.000 0.451 39 E N 1.755 121.904 120.200 -0.085 0.000 2.231 39 E HA 0.464 4.814 4.350 -0.000 0.000 0.277 39 E C -0.752 175.823 176.600 -0.041 0.000 0.999 39 E CA -0.841 55.516 56.400 -0.073 0.000 0.827 39 E CB 1.948 31.614 29.700 -0.056 0.000 1.101 39 E HN 0.160 nan 8.360 nan 0.000 0.393 40 K N 2.847 123.231 120.400 -0.028 0.000 2.656 40 K HA 0.075 4.395 4.320 -0.000 0.000 0.253 40 K C -1.107 175.490 176.600 -0.005 0.000 1.002 40 K CA -0.404 55.871 56.287 -0.019 0.000 0.880 40 K CB 0.988 33.467 32.500 -0.035 0.000 1.232 40 K HN 0.752 nan 8.250 nan 0.000 0.456 41 E N 3.291 123.491 120.200 0.001 0.000 2.228 41 E HA -0.358 3.992 4.350 -0.000 0.000 0.213 41 E C -0.301 176.312 176.600 0.023 0.000 1.282 41 E CA 0.881 57.280 56.400 -0.002 0.000 0.707 41 E CB -1.302 28.381 29.700 -0.028 0.000 1.150 41 E HN 0.954 nan 8.360 nan 0.000 0.362 42 N N -0.845 117.904 118.700 0.081 0.000 2.800 42 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 42 N C -0.552 175.111 175.510 0.255 0.000 1.078 42 N CA 1.744 54.912 53.050 0.197 0.000 0.804 42 N CB -0.121 38.448 38.487 0.135 0.000 1.135 42 N HN 0.355 nan 8.380 nan 0.000 0.565 43 K N 0.074 120.549 120.400 0.125 0.000 2.378 43 K HA 0.616 4.936 4.320 -0.000 0.000 0.244 43 K C -0.347 176.255 176.600 0.003 0.000 1.039 43 K CA -0.690 55.662 56.287 0.108 0.000 0.863 43 K CB 1.539 34.067 32.500 0.047 0.000 1.326 43 K HN 0.010 nan 8.250 nan 0.000 0.460 44 I N 2.590 123.130 120.570 -0.051 0.000 2.330 44 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 44 I C -0.928 175.090 176.117 -0.166 0.000 1.001 44 I CA -0.891 60.298 61.300 -0.184 0.000 1.193 44 I CB 1.144 38.921 38.000 -0.371 0.000 1.345 44 I HN 0.254 nan 8.210 nan 0.000 0.461 45 L N 8.600 129.733 121.223 -0.150 0.000 2.289 45 L HA 0.456 4.795 4.340 -0.000 0.000 0.285 45 L C -0.423 176.346 176.870 -0.169 0.000 1.049 45 L CA -0.209 54.548 54.840 -0.138 0.000 0.804 45 L CB 1.497 43.499 42.059 -0.094 0.000 1.195 45 L HN 0.274 nan 8.230 nan 0.000 0.428 46 V N 6.502 126.298 119.914 -0.197 0.000 2.461 46 V HA 0.337 4.456 4.120 -0.000 0.000 0.275 46 V C 0.725 176.757 176.094 -0.102 0.000 1.047 46 V CA -0.473 61.697 62.300 -0.217 0.000 0.955 46 V CB 0.935 32.568 31.823 -0.317 0.000 0.988 46 V HN 0.778 nan 8.190 nan 0.000 0.471 47 K N 2.715 123.092 120.400 -0.038 0.000 2.360 47 K HA 0.341 4.661 4.320 -0.000 0.000 0.196 47 K C 0.146 176.767 176.600 0.034 0.000 1.049 47 K CA 0.203 56.487 56.287 -0.005 0.000 1.049 47 K CB 0.956 33.457 32.500 0.001 0.000 0.881 47 K HN 0.699 nan 8.250 nan 0.000 0.542 48 E N 1.062 121.318 120.200 0.092 0.000 2.278 48 E HA 0.105 4.455 4.350 -0.000 0.000 0.272 48 E C -0.889 175.832 176.600 0.200 0.000 0.890 48 E CA -0.426 56.046 56.400 0.121 0.000 0.770 48 E CB 2.087 31.861 29.700 0.123 0.000 1.212 48 E HN 0.028 nan 8.360 nan 0.000 0.415 49 T N 0.383 115.011 114.554 0.123 0.000 2.898 49 T HA 0.686 5.036 4.350 -0.000 0.000 0.301 49 T C 0.558 175.335 174.700 0.128 0.000 1.049 49 T CA 0.445 62.629 62.100 0.139 0.000 1.095 49 T CB 1.163 70.061 68.868 0.051 0.000 0.976 49 T HN 0.681 nan 8.240 nan 0.000 0.539 50 G N 1.117 109.996 108.800 0.131 0.000 2.344 50 G HA2 0.341 4.301 3.960 -0.000 0.000 0.282 50 G HA3 0.341 4.301 3.960 -0.000 0.000 0.282 50 G C -2.082 172.699 174.900 -0.198 0.000 1.281 50 G CA -1.046 44.010 45.100 -0.073 0.000 0.877 50 G HN 0.713 nan 8.290 nan 0.000 0.494 51 Y N -0.067 120.122 120.300 -0.186 0.000 2.328 51 Y HA 0.733 5.282 4.550 -0.000 0.000 0.337 51 Y C -0.264 175.490 175.900 -0.244 0.000 1.008 51 Y CA -0.193 57.876 58.100 -0.051 0.000 1.129 51 Y CB 1.501 39.957 38.460 -0.007 0.000 1.185 51 Y HN 0.362 nan 8.280 nan 0.000 0.476 52 F N 3.028 123.103 119.950 0.208 0.000 2.546 52 F HA 0.392 4.919 4.527 -0.000 0.000 0.320 52 F C -0.760 175.200 175.800 0.267 0.000 1.076 52 F CA -1.386 56.731 58.000 0.194 0.000 0.928 52 F CB 1.280 40.333 39.000 0.089 0.000 1.189 52 F HN 0.278 nan 8.300 nan 0.000 0.465 53 F N 4.342 124.478 119.950 0.310 0.000 2.405 53 F HA 0.693 5.220 4.527 -0.000 0.000 0.355 53 F C -0.862 175.102 175.800 0.274 0.000 1.121 53 F CA -1.024 57.125 58.000 0.249 0.000 1.112 53 F CB 0.284 39.405 39.000 0.202 0.000 1.126 53 F HN 0.254 nan 8.300 nan 0.000 0.481 54 I N 7.976 128.349 120.570 -0.327 0.000 2.433 54 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 54 I C -1.178 174.662 176.117 -0.461 0.000 1.001 54 I CA -1.009 60.124 61.300 -0.279 0.000 1.119 54 I CB 1.596 39.615 38.000 0.031 0.000 1.289 54 I HN 0.627 nan 8.210 nan 0.000 0.438 55 Y N 3.189 123.279 120.300 -0.351 0.000 2.615 55 Y HA 0.967 5.516 4.550 -0.000 0.000 0.341 55 Y C -0.446 175.439 175.900 -0.024 0.000 1.089 55 Y CA -1.259 56.645 58.100 -0.326 0.000 1.049 55 Y CB 1.864 40.172 38.460 -0.254 0.000 1.296 55 Y HN 0.620 nan 8.280 nan 0.000 0.470 56 G N 0.990 109.769 108.800 -0.035 0.000 2.702 56 G HA2 0.492 4.451 3.960 -0.000 0.000 0.296 56 G HA3 0.492 4.451 3.960 -0.000 0.000 0.296 56 G C -2.600 172.212 174.900 -0.147 0.000 1.463 56 G CA -0.964 44.145 45.100 0.016 0.000 0.890 56 G HN 0.878 nan 8.290 nan 0.000 0.534 57 Q N 0.095 119.658 119.800 -0.395 0.000 2.345 57 Q HA 0.716 5.056 4.340 -0.000 0.000 0.275 57 Q C -1.845 173.851 176.000 -0.506 0.000 1.063 57 Q CA -0.735 54.818 55.803 -0.418 0.000 0.819 57 Q CB 3.009 31.358 28.738 -0.649 0.000 1.356 57 Q HN 0.549 nan 8.270 nan 0.000 0.418 58 V N 3.495 123.179 119.914 -0.383 0.000 2.760 58 V HA 0.423 4.543 4.120 -0.000 0.000 0.309 58 V C -0.868 174.943 176.094 -0.472 0.000 1.077 58 V CA -0.826 61.155 62.300 -0.530 0.000 0.910 58 V CB 2.033 33.349 31.823 -0.844 0.000 1.008 58 V HN 0.806 nan 8.190 nan 0.000 0.424 59 L N 4.727 125.690 121.223 -0.434 0.000 2.262 59 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 59 L C -1.312 175.326 176.870 -0.386 0.000 1.035 59 L CA -0.391 54.294 54.840 -0.260 0.000 0.820 59 L CB 0.652 42.645 42.059 -0.111 0.000 1.204 59 L HN 0.643 nan 8.230 nan 0.000 0.424 60 Y N 2.164 122.456 120.300 -0.012 0.000 2.313 60 Y HA 0.230 4.780 4.550 -0.000 0.000 0.332 60 Y C 1.224 177.114 175.900 -0.016 0.000 1.071 60 Y CA -0.430 57.656 58.100 -0.022 0.000 1.169 60 Y CB 1.601 40.047 38.460 -0.024 0.000 1.192 60 Y HN 0.560 nan 8.280 nan 0.000 0.487 61 T N -2.028 112.588 114.554 0.103 0.000 3.442 61 T HA 0.146 4.496 4.350 -0.000 0.000 0.295 61 T C -0.723 174.012 174.700 0.058 0.000 1.007 61 T CA -0.594 61.542 62.100 0.060 0.000 0.962 61 T CB -0.193 68.688 68.868 0.021 0.000 1.187 61 T HN 0.488 nan 8.240 nan 0.000 0.490 62 D N 2.203 122.654 120.400 0.085 0.000 2.217 62 D HA 0.240 4.880 4.640 -0.000 0.000 0.243 62 D C 0.614 176.932 176.300 0.029 0.000 1.054 62 D CA -0.622 53.409 54.000 0.052 0.000 0.838 62 D CB 1.901 42.739 40.800 0.064 0.000 1.162 62 D HN 0.447 nan 8.370 nan 0.000 0.472 63 K N 1.231 121.644 120.400 0.022 0.000 2.520 63 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 63 K C 0.315 176.933 176.600 0.031 0.000 1.035 63 K CA -0.242 56.059 56.287 0.024 0.000 1.188 63 K CB -0.219 32.297 32.500 0.028 0.000 0.894 63 K HN 0.070 nan 8.250 nan 0.000 0.497 64 T N 2.128 116.686 114.554 0.007 0.000 3.650 64 T HA -0.106 4.244 4.350 -0.000 0.000 0.254 64 T C 0.117 174.853 174.700 0.059 0.000 1.130 64 T CA 0.678 62.796 62.100 0.030 0.000 0.984 64 T CB -1.242 67.607 68.868 -0.031 0.000 1.039 64 T HN 0.696 nan 8.240 nan 0.000 0.586 65 Y N -1.394 118.881 120.300 -0.042 0.000 3.049 65 Y HA -0.410 4.140 4.550 -0.000 0.000 0.478 65 Y C -0.067 175.795 175.900 -0.062 0.000 1.177 65 Y CA 0.826 58.900 58.100 -0.044 0.000 2.663 65 Y CB -1.689 36.747 38.460 -0.040 0.000 0.854 65 Y HN 0.461 nan 8.280 nan 0.000 0.525 66 A N 1.713 123.949 122.820 -0.973 0.000 2.456 66 A HA 0.748 5.068 4.320 -0.000 0.000 0.288 66 A C -0.620 176.589 177.584 -0.624 0.000 1.042 66 A CA -0.341 51.180 52.037 -0.861 0.000 0.738 66 A CB 1.108 19.369 19.000 -1.231 0.000 1.266 66 A HN 0.330 nan 8.150 nan 0.000 0.407 67 M N 1.028 120.308 119.600 -0.534 0.000 2.690 67 M HA 0.882 5.362 4.480 -0.000 0.000 0.302 67 M C 0.355 176.188 176.300 -0.778 0.000 1.234 67 M CA -0.194 54.695 55.300 -0.685 0.000 0.853 67 M CB 1.853 33.922 32.600 -0.885 0.000 1.748 67 M HN 1.526 nan 8.290 nan 0.000 0.469 68 G N 0.303 108.613 108.800 -0.815 0.000 2.313 68 G HA2 0.489 4.449 3.960 -0.000 0.000 0.296 68 G HA3 0.489 4.449 3.960 -0.000 0.000 0.296 68 G C -1.862 173.037 174.900 -0.001 0.000 1.356 68 G CA -0.764 44.091 45.100 -0.408 0.000 0.833 68 G HN 1.041 nan 8.290 nan 0.000 0.552 69 H N -1.587 117.494 119.070 0.017 0.000 2.977 69 H HA 0.798 5.354 4.556 -0.000 0.000 0.350 69 H C -1.407 173.916 175.328 -0.008 0.000 1.238 69 H CA -1.074 54.987 56.048 0.023 0.000 1.124 69 H CB 1.560 31.357 29.762 0.058 0.000 1.866 69 H HN 0.596 nan 8.280 nan 0.000 0.550 70 L N 1.472 122.742 121.223 0.078 0.000 2.365 70 L HA 0.511 4.851 4.340 -0.000 0.000 0.273 70 L C -0.282 176.609 176.870 0.035 0.000 1.000 70 L CA -0.903 53.948 54.840 0.019 0.000 0.819 70 L CB 2.379 44.450 42.059 0.019 0.000 1.284 70 L HN 0.425 nan 8.230 nan 0.000 0.418 71 I N 2.690 123.287 120.570 0.046 0.000 2.312 71 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 71 I C -0.303 175.821 176.117 0.011 0.000 1.008 71 I CA -0.212 61.127 61.300 0.064 0.000 1.226 71 I CB 1.398 39.538 38.000 0.233 0.000 1.371 71 I HN 0.648 nan 8.210 nan 0.000 0.468 72 Q N 6.023 125.831 119.800 0.014 0.000 2.351 72 Q HA 0.589 4.929 4.340 -0.000 0.000 0.273 72 Q C -0.637 175.357 176.000 -0.011 0.000 1.077 72 Q CA -1.012 54.779 55.803 -0.019 0.000 0.843 72 Q CB 3.121 31.849 28.738 -0.016 0.000 1.367 72 Q HN 0.482 nan 8.270 nan 0.000 0.449 73 R N 1.310 121.781 120.500 -0.048 0.000 2.437 73 R HA 0.330 4.670 4.340 -0.000 0.000 0.310 73 R C -1.166 175.103 176.300 -0.051 0.000 0.955 73 R CA -0.534 55.534 56.100 -0.054 0.000 0.851 73 R CB 1.004 31.258 30.300 -0.077 0.000 1.161 73 R HN 0.479 nan 8.270 nan 0.000 0.446 74 K N 4.157 124.526 120.400 -0.052 0.000 2.292 74 K HA 0.203 4.523 4.320 -0.000 0.000 0.270 74 K C -0.585 175.979 176.600 -0.060 0.000 1.062 74 K CA -0.421 55.835 56.287 -0.051 0.000 0.916 74 K CB 1.461 33.930 32.500 -0.052 0.000 1.166 74 K HN 0.377 nan 8.250 nan 0.000 0.458 75 K N 1.739 122.112 120.400 -0.045 0.000 2.412 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.281 75 K C 1.205 177.774 176.600 -0.053 0.000 1.027 75 K CA -0.308 55.954 56.287 -0.041 0.000 0.989 75 K CB 0.889 33.392 32.500 0.003 0.000 0.935 75 K HN 0.283 nan 8.250 nan 0.000 0.475 76 V N 1.239 121.090 119.914 -0.105 0.000 2.591 76 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 76 V C 0.637 176.744 176.094 0.021 0.000 1.053 76 V CA 0.903 63.133 62.300 -0.116 0.000 1.068 76 V CB -0.787 30.860 31.823 -0.293 0.000 0.689 76 V HN 0.676 nan 8.190 nan 0.000 0.462 77 H N -0.484 118.552 119.070 -0.057 0.000 2.481 77 H HA 0.701 5.257 4.556 -0.000 0.000 0.333 77 H C -1.135 174.110 175.328 -0.137 0.000 1.066 77 H CA -0.801 55.169 56.048 -0.130 0.000 1.209 77 H CB 2.123 31.858 29.762 -0.045 0.000 1.445 77 H HN 0.087 nan 8.280 nan 0.000 0.488 78 V N 4.176 123.972 119.914 -0.196 0.000 2.735 78 V HA 0.350 4.470 4.120 -0.000 0.000 0.310 78 V C -0.847 175.012 176.094 -0.391 0.000 1.061 78 V CA -0.849 61.371 62.300 -0.133 0.000 0.913 78 V CB 1.547 33.328 31.823 -0.070 0.000 1.005 78 V HN 0.535 nan 8.190 nan 0.000 0.428 79 F N 1.445 121.402 119.950 0.012 0.000 2.546 79 F HA 0.783 5.310 4.527 -0.000 0.000 0.320 79 F C 1.187 176.987 175.800 -0.000 0.000 1.076 79 F CA 0.438 58.438 58.000 0.001 0.000 0.928 79 F CB 1.840 40.841 39.000 0.001 0.000 1.189 79 F HN 0.841 nan 8.300 nan 0.000 0.465 80 G N 2.197 111.098 108.800 0.167 0.000 2.702 80 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.342 80 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.342 80 G C 0.548 175.484 174.900 0.060 0.000 1.258 80 G CA 0.955 46.113 45.100 0.096 0.000 0.990 80 G HN 0.891 nan 8.290 nan 0.000 0.548 81 D N 1.693 122.126 120.400 0.056 0.000 2.427 81 D HA 0.217 4.857 4.640 -0.000 0.000 0.224 81 D C 0.626 176.949 176.300 0.039 0.000 1.157 81 D CA 0.314 54.336 54.000 0.037 0.000 0.828 81 D CB -0.301 40.516 40.800 0.028 0.000 0.974 81 D HN 0.698 nan 8.370 nan 0.000 0.498 82 E N 0.003 120.239 120.200 0.060 0.000 2.408 82 E HA 0.172 4.522 4.350 -0.000 0.000 0.259 82 E C -0.401 176.220 176.600 0.034 0.000 1.110 82 E CA -0.517 55.918 56.400 0.058 0.000 0.929 82 E CB 0.932 30.691 29.700 0.099 0.000 0.971 82 E HN 0.086 nan 8.360 nan 0.000 0.438 83 L N 1.560 122.797 121.223 0.024 0.000 2.312 83 L HA 0.045 4.385 4.340 -0.000 0.000 0.281 83 L C 1.262 178.137 176.870 0.008 0.000 1.070 83 L CA 0.478 55.325 54.840 0.010 0.000 0.805 83 L CB 1.508 43.569 42.059 0.004 0.000 1.174 83 L HN 0.592 nan 8.230 nan 0.000 0.434 84 S N 2.426 118.125 115.700 -0.003 0.000 2.527 84 S HA 0.121 4.591 4.470 -0.000 0.000 0.222 84 S C 0.478 175.066 174.600 -0.020 0.000 0.985 84 S CA 0.013 58.207 58.200 -0.009 0.000 0.921 84 S CB 0.123 63.312 63.200 -0.018 0.000 0.772 84 S HN 0.373 nan 8.310 nan 0.000 0.529 85 L N 2.992 124.201 121.223 -0.022 0.000 2.294 85 L HA 0.594 4.934 4.340 -0.000 0.000 0.283 85 L C -1.372 175.478 176.870 -0.033 0.000 1.015 85 L CA -0.456 54.365 54.840 -0.032 0.000 0.831 85 L CB 1.426 43.462 42.059 -0.038 0.000 1.217 85 L HN 0.053 nan 8.230 nan 0.000 0.420 86 V N 3.721 123.608 119.914 -0.044 0.000 2.459 86 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 86 V C 0.459 176.503 176.094 -0.083 0.000 1.029 86 V CA -0.588 61.677 62.300 -0.058 0.000 0.874 86 V CB 2.003 33.787 31.823 -0.064 0.000 0.985 86 V HN 0.821 nan 8.190 nan 0.000 0.438 87 T N 5.242 119.744 114.554 -0.086 0.000 2.738 87 T HA 0.342 4.692 4.350 -0.000 0.000 0.298 87 T C 0.856 175.436 174.700 -0.200 0.000 0.962 87 T CA -0.484 61.551 62.100 -0.108 0.000 0.972 87 T CB 0.490 69.323 68.868 -0.058 0.000 0.928 87 T HN 0.278 nan 8.240 nan 0.000 0.474 88 L N 4.528 125.546 121.223 -0.342 0.000 1.988 88 L HA 0.373 4.713 4.340 -0.000 0.000 0.207 88 L C 0.378 176.664 176.870 -0.972 0.000 1.071 88 L CA 1.525 55.898 54.840 -0.779 0.000 0.744 88 L CB -0.789 40.612 42.059 -1.097 0.000 0.893 88 L HN 0.727 nan 8.230 nan 0.000 0.433 89 F N -1.236 118.704 119.950 -0.017 0.000 2.578 89 F HA 0.595 5.122 4.527 -0.000 0.000 0.311 89 F C 0.202 175.958 175.800 -0.073 0.000 1.094 89 F CA -1.064 56.913 58.000 -0.038 0.000 0.923 89 F CB 1.479 40.452 39.000 -0.045 0.000 1.230 89 F HN -0.108 nan 8.300 nan 0.000 0.450 90 R N 1.282 121.823 120.500 0.069 0.000 2.698 90 R HA 0.912 5.252 4.340 -0.000 0.000 0.275 90 R C -1.707 174.530 176.300 -0.104 0.000 1.001 90 R CA -0.696 55.368 56.100 -0.059 0.000 0.896 90 R CB 1.795 32.063 30.300 -0.053 0.000 1.218 90 R HN 0.959 nan 8.270 nan 0.000 0.462 91 c N 1.018 119.479 118.600 -0.230 0.000 3.080 91 c HA 0.867 5.437 4.570 -0.000 0.000 0.307 91 c C -0.564 173.407 174.090 -0.198 0.000 1.311 91 c CA -0.930 55.286 56.329 -0.188 0.000 1.533 91 c CB 0.753 43.158 42.510 -0.175 0.000 1.970 91 c HN 0.882 nan 8.230 nan 0.000 0.467 92 I N 1.282 121.765 120.570 -0.145 0.000 2.686 92 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 92 I C -1.118 174.916 176.117 -0.139 0.000 1.114 92 I CA -0.369 60.825 61.300 -0.178 0.000 1.038 92 I CB 2.087 39.993 38.000 -0.156 0.000 1.238 92 I HN 0.610 nan 8.210 nan 0.000 0.420 93 Q N 4.038 123.724 119.800 -0.192 0.000 2.285 93 Q HA 0.422 4.762 4.340 -0.000 0.000 0.269 93 Q C -1.165 174.740 176.000 -0.158 0.000 1.030 93 Q CA -0.754 54.974 55.803 -0.123 0.000 0.788 93 Q CB 2.754 31.448 28.738 -0.072 0.000 1.266 93 Q HN 0.499 nan 8.270 nan 0.000 0.438 94 N N 2.342 120.987 118.700 -0.092 0.000 2.518 94 N HA 0.265 5.005 4.740 -0.000 0.000 0.266 94 N C -0.282 175.195 175.510 -0.055 0.000 1.196 94 N CA 0.189 53.194 53.050 -0.076 0.000 0.947 94 N CB 0.678 39.162 38.487 -0.005 0.000 1.098 94 N HN 0.386 nan 8.380 nan 0.000 0.450 95 M N 2.062 121.632 119.600 -0.051 0.000 2.508 95 M HA 0.495 4.975 4.480 -0.000 0.000 0.327 95 M C -2.157 174.156 176.300 0.021 0.000 1.160 95 M CA -2.294 52.996 55.300 -0.017 0.000 0.980 95 M CB 0.791 33.369 32.600 -0.036 0.000 1.693 95 M HN 0.191 nan 8.290 nan 0.000 0.452 96 P HA 0.348 nan 4.420 nan 0.000 0.278 96 P C 0.220 177.538 177.300 0.031 0.000 1.258 96 P CA -0.352 62.766 63.100 0.029 0.000 0.811 96 P CB 1.148 32.864 31.700 0.026 0.000 1.063 97 E N -0.389 119.828 120.200 0.029 0.000 2.170 97 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 97 E C 1.403 178.016 176.600 0.022 0.000 0.981 97 E CA 1.466 57.882 56.400 0.026 0.000 0.830 97 E CB -0.246 29.467 29.700 0.022 0.000 0.775 97 E HN 0.628 nan 8.360 nan 0.000 0.470 98 T N -1.195 113.371 114.554 0.020 0.000 2.673 98 T HA -0.013 4.337 4.350 -0.000 0.000 0.248 98 T C 0.962 175.673 174.700 0.019 0.000 1.080 98 T CA 0.519 62.630 62.100 0.018 0.000 1.203 98 T CB -0.210 68.667 68.868 0.016 0.000 0.893 98 T HN 0.050 nan 8.240 nan 0.000 0.404 99 L N 2.754 123.989 121.223 0.021 0.000 2.506 99 L HA 0.421 4.761 4.340 -0.000 0.000 0.247 99 L C -2.700 174.187 176.870 0.027 0.000 1.141 99 L CA -2.193 52.660 54.840 0.022 0.000 0.973 99 L CB 1.121 43.192 42.059 0.020 0.000 1.319 99 L HN 0.159 nan 8.230 nan 0.000 0.455 100 P HA -0.023 nan 4.420 nan 0.000 0.255 100 P C -0.634 176.695 177.300 0.048 0.000 1.173 100 P CA 0.511 63.635 63.100 0.040 0.000 0.780 100 P CB 0.212 31.937 31.700 0.041 0.000 0.758 101 N N 3.180 121.912 118.700 0.054 0.000 2.839 101 N HA 0.150 4.889 4.740 -0.000 0.000 0.230 101 N C -1.310 174.242 175.510 0.071 0.000 1.388 101 N CA -0.318 52.766 53.050 0.057 0.000 0.747 101 N CB 0.528 39.040 38.487 0.042 0.000 1.411 101 N HN 0.278 nan 8.380 nan 0.000 0.556 102 N N 0.774 119.538 118.700 0.107 0.000 2.352 102 N HA 0.304 5.044 4.740 -0.000 0.000 0.291 102 N C -0.664 174.960 175.510 0.190 0.000 1.040 102 N CA -0.299 52.827 53.050 0.127 0.000 0.864 102 N CB 2.117 40.672 38.487 0.113 0.000 1.440 102 N HN 0.302 nan 8.380 nan 0.000 0.483 103 S N -0.058 115.732 115.700 0.151 0.000 2.509 103 S HA 0.603 5.072 4.470 -0.000 0.000 0.297 103 S C -0.239 174.486 174.600 0.208 0.000 1.118 103 S CA -0.746 57.544 58.200 0.151 0.000 1.074 103 S CB 1.531 64.783 63.200 0.087 0.000 1.038 103 S HN 0.584 nan 8.310 nan 0.000 0.498 104 c N 4.179 122.950 118.600 0.285 0.000 2.396 104 c HA 0.734 5.304 4.570 -0.000 0.000 0.321 104 c C -1.051 173.234 174.090 0.325 0.000 1.233 104 c CA -0.698 55.799 56.329 0.280 0.000 1.440 104 c CB -0.160 42.497 42.510 0.244 0.000 2.110 104 c HN 0.987 nan 8.230 nan 0.000 0.473 105 Y N 4.469 124.851 120.300 0.137 0.000 2.409 105 Y HA 0.694 5.244 4.550 -0.000 0.000 0.339 105 Y C -0.088 175.877 175.900 0.109 0.000 1.033 105 Y CA 0.130 58.312 58.100 0.135 0.000 1.094 105 Y CB 1.582 40.121 38.460 0.132 0.000 1.210 105 Y HN 0.782 nan 8.280 nan 0.000 0.456 106 S N 3.719 119.162 115.700 -0.428 0.000 2.541 106 S HA 0.917 5.387 4.470 -0.000 0.000 0.271 106 S C -1.720 172.552 174.600 -0.546 0.000 1.133 106 S CA -0.010 58.015 58.200 -0.291 0.000 0.876 106 S CB 1.180 64.296 63.200 -0.141 0.000 1.105 106 S HN 1.254 nan 8.310 nan 0.000 0.470 107 A N 1.730 124.286 122.820 -0.440 0.000 2.612 107 A HA 0.985 5.304 4.320 -0.000 0.000 0.293 107 A C -0.154 176.904 177.584 -0.876 0.000 1.075 107 A CA -0.144 51.511 52.037 -0.637 0.000 0.680 107 A CB 1.040 19.803 19.000 -0.394 0.000 1.279 107 A HN 1.692 nan 8.150 nan 0.000 0.411 108 G N -0.691 107.380 108.800 -1.215 0.000 2.488 108 G HA2 0.579 4.539 3.960 -0.000 0.000 0.301 108 G HA3 0.579 4.539 3.960 -0.000 0.000 0.301 108 G C -1.648 173.146 174.900 -0.177 0.000 1.339 108 G CA -0.532 44.042 45.100 -0.878 0.000 0.803 108 G HN 0.822 nan 8.290 nan 0.000 0.482 109 I N 0.454 121.186 120.570 0.269 0.000 2.493 109 I HA 0.727 4.897 4.170 -0.000 0.000 0.298 109 I C 0.319 176.720 176.117 0.473 0.000 0.998 109 I CA -0.782 60.758 61.300 0.401 0.000 1.137 109 I CB 2.019 40.236 38.000 0.362 0.000 1.310 109 I HN 0.809 nan 8.210 nan 0.000 0.445 110 A N 4.784 127.852 122.820 0.414 0.000 2.594 110 A HA 0.579 4.899 4.320 -0.000 0.000 0.295 110 A C -1.182 176.516 177.584 0.190 0.000 1.071 110 A CA -0.770 51.436 52.037 0.283 0.000 0.685 110 A CB 1.762 20.872 19.000 0.184 0.000 1.285 110 A HN 0.690 nan 8.150 nan 0.000 0.405 111 K N 1.611 122.009 120.400 -0.003 0.000 2.201 111 K HA 0.708 5.028 4.320 -0.000 0.000 0.278 111 K C -1.268 175.284 176.600 -0.080 0.000 1.027 111 K CA -0.209 55.913 56.287 -0.274 0.000 0.909 111 K CB 0.392 32.584 32.500 -0.514 0.000 1.062 111 K HN 0.606 nan 8.250 nan 0.000 0.465 112 L N 2.954 124.184 121.223 0.012 0.000 2.333 112 L HA 0.506 4.846 4.340 -0.000 0.000 0.263 112 L C -0.371 176.497 176.870 -0.004 0.000 1.014 112 L CA -1.030 53.792 54.840 -0.031 0.000 0.820 112 L CB 2.206 44.152 42.059 -0.189 0.000 1.352 112 L HN 0.701 nan 8.230 nan 0.000 0.421 113 E N 0.251 120.412 120.200 -0.066 0.000 2.263 113 E HA 0.316 4.666 4.350 -0.000 0.000 0.264 113 E C -1.153 175.387 176.600 -0.100 0.000 0.923 113 E CA -0.961 55.400 56.400 -0.065 0.000 0.802 113 E CB 2.005 31.640 29.700 -0.110 0.000 1.228 113 E HN 0.450 nan 8.360 nan 0.000 0.417 114 E N 0.144 120.301 120.200 -0.072 0.000 2.652 114 E HA -0.020 4.330 4.350 -0.000 0.000 0.255 114 E C 0.634 177.153 176.600 -0.135 0.000 0.952 114 E CA 1.265 57.620 56.400 -0.075 0.000 0.947 114 E CB 0.250 29.924 29.700 -0.043 0.000 0.912 114 E HN 0.851 nan 8.360 nan 0.000 0.489 115 G N 3.774 112.503 108.800 -0.119 0.000 2.234 115 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.235 115 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.235 115 G C 0.038 174.857 174.900 -0.135 0.000 0.997 115 G CA -0.027 44.997 45.100 -0.126 0.000 0.623 115 G HN 0.568 nan 8.290 nan 0.000 0.514 116 D N 1.603 121.910 120.400 -0.155 0.000 2.382 116 D HA 0.522 5.162 4.640 -0.000 0.000 0.240 116 D C 0.621 176.835 176.300 -0.143 0.000 1.146 116 D CA 0.506 54.418 54.000 -0.146 0.000 0.897 116 D CB 0.704 41.408 40.800 -0.160 0.000 1.197 116 D HN 0.579 nan 8.370 nan 0.000 0.432 117 E N 0.419 120.551 120.200 -0.115 0.000 2.288 117 E HA 0.535 4.885 4.350 -0.000 0.000 0.268 117 E C -0.652 175.906 176.600 -0.070 0.000 0.885 117 E CA -0.752 55.590 56.400 -0.097 0.000 0.767 117 E CB 2.068 31.728 29.700 -0.067 0.000 1.220 117 E HN 0.197 nan 8.360 nan 0.000 0.427 118 L N 2.256 123.452 121.223 -0.046 0.000 2.346 118 L HA 0.470 4.809 4.340 -0.000 0.000 0.274 118 L C -0.394 176.606 176.870 0.217 0.000 1.007 118 L CA -0.639 54.235 54.840 0.057 0.000 0.818 118 L CB 1.641 43.701 42.059 0.002 0.000 1.284 118 L HN 0.561 nan 8.230 nan 0.000 0.424 119 Q N 2.503 122.449 119.800 0.243 0.000 2.462 119 Q HA 0.567 4.907 4.340 -0.000 0.000 0.285 119 Q C -1.871 174.099 176.000 -0.050 0.000 1.035 119 Q CA -0.968 54.960 55.803 0.209 0.000 0.799 119 Q CB 2.774 31.624 28.738 0.187 0.000 1.452 119 Q HN 0.384 nan 8.270 nan 0.000 0.404 120 L N 1.817 122.908 121.223 -0.220 0.000 2.298 120 L HA 0.850 5.190 4.340 -0.000 0.000 0.284 120 L C -1.431 175.393 176.870 -0.076 0.000 1.013 120 L CA -0.119 54.519 54.840 -0.336 0.000 0.824 120 L CB 0.716 42.411 42.059 -0.606 0.000 1.221 120 L HN 0.931 nan 8.230 nan 0.000 0.418 121 A N 6.207 128.961 122.820 -0.109 0.000 2.374 121 A HA 0.814 5.134 4.320 -0.000 0.000 0.317 121 A C -0.809 176.697 177.584 -0.130 0.000 1.094 121 A CA -0.557 51.290 52.037 -0.316 0.000 0.765 121 A CB 1.164 19.974 19.000 -0.317 0.000 1.268 121 A HN 0.659 nan 8.150 nan 0.000 0.438 122 I N 2.523 122.969 120.570 -0.206 0.000 2.382 122 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 122 I C -2.235 173.809 176.117 -0.122 0.000 1.007 122 I CA -2.038 59.224 61.300 -0.064 0.000 1.142 122 I CB 2.433 40.413 38.000 -0.032 0.000 1.289 122 I HN 0.358 nan 8.210 nan 0.000 0.453 123 P HA 0.142 nan 4.420 nan 0.000 0.232 123 P C -0.848 176.223 177.300 -0.381 0.000 1.738 123 P CA 0.217 63.021 63.100 -0.494 0.000 0.948 123 P CB -0.182 31.319 31.700 -0.332 0.000 1.943 124 R N 0.304 120.630 120.500 -0.290 0.000 2.566 124 R HA 0.164 4.503 4.340 -0.000 0.000 0.271 124 R C 0.713 176.935 176.300 -0.131 0.000 1.071 124 R CA -0.754 55.234 56.100 -0.187 0.000 0.915 124 R CB 1.393 31.615 30.300 -0.130 0.000 1.228 124 R HN -0.031 nan 8.270 nan 0.000 0.449 125 E N 1.511 121.652 120.200 -0.098 0.000 2.072 125 E HA -0.222 4.128 4.350 -0.000 0.000 0.218 125 E C -0.118 176.464 176.600 -0.030 0.000 1.051 125 E CA 1.865 58.233 56.400 -0.052 0.000 0.880 125 E CB 0.027 29.705 29.700 -0.037 0.000 0.783 125 E HN 0.474 nan 8.360 nan 0.000 0.473 126 N N -0.564 118.120 118.700 -0.027 0.000 2.765 126 N HA 0.322 5.062 4.740 -0.000 0.000 0.277 126 N C -1.378 174.122 175.510 -0.018 0.000 1.750 126 N CA 0.007 53.047 53.050 -0.018 0.000 0.827 126 N CB 1.509 39.990 38.487 -0.011 0.000 1.200 126 N HN 0.128 nan 8.380 nan 0.000 0.494 127 A N 1.137 123.944 122.820 -0.021 0.000 2.580 127 A HA -0.033 4.286 4.320 -0.000 0.000 0.244 127 A C 0.278 177.864 177.584 0.003 0.000 1.045 127 A CA 0.387 52.426 52.037 0.003 0.000 0.761 127 A CB 0.185 19.196 19.000 0.018 0.000 0.962 127 A HN 0.343 nan 8.150 nan 0.000 0.512 128 Q N 1.472 121.287 119.800 0.025 0.000 2.361 128 Q HA 0.476 4.816 4.340 -0.000 0.000 0.250 128 Q C -0.878 175.127 176.000 0.009 0.000 1.023 128 Q CA 0.281 56.091 55.803 0.011 0.000 0.915 128 Q CB 0.726 29.476 28.738 0.020 0.000 1.238 128 Q HN 0.603 nan 8.270 nan 0.000 0.451 129 I N 0.338 120.876 120.570 -0.053 0.000 2.934 129 I HA 0.266 4.436 4.170 -0.000 0.000 0.306 129 I C -0.157 175.887 176.117 -0.121 0.000 1.110 129 I CA -0.490 60.730 61.300 -0.135 0.000 1.019 129 I CB 2.304 40.179 38.000 -0.209 0.000 1.227 129 I HN 0.339 nan 8.210 nan 0.000 0.434 130 S N 3.575 119.190 115.700 -0.143 0.000 2.508 130 S HA 0.459 4.929 4.470 -0.000 0.000 0.284 130 S C -0.044 174.497 174.600 -0.098 0.000 1.192 130 S CA -0.306 57.840 58.200 -0.090 0.000 1.070 130 S CB 0.464 63.627 63.200 -0.061 0.000 1.004 130 S HN 0.435 nan 8.310 nan 0.000 0.493 131 L N 4.057 125.241 121.223 -0.065 0.000 2.872 131 L HA 0.447 4.787 4.340 -0.000 0.000 0.245 131 L C -0.182 176.690 176.870 0.002 0.000 1.211 131 L CA 0.130 54.935 54.840 -0.059 0.000 1.013 131 L CB -0.206 41.812 42.059 -0.069 0.000 1.326 131 L HN 0.564 nan 8.230 nan 0.000 0.525 132 D N -0.575 119.839 120.400 0.024 0.000 2.350 132 D HA 0.202 4.842 4.640 -0.000 0.000 0.249 132 D C 1.419 177.793 176.300 0.123 0.000 1.119 132 D CA 0.340 54.378 54.000 0.064 0.000 0.886 132 D CB 1.736 42.571 40.800 0.058 0.000 1.195 132 D HN 0.174 nan 8.370 nan 0.000 0.437 133 G N 1.823 110.707 108.800 0.140 0.000 2.479 133 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 133 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 133 G C 0.941 175.991 174.900 0.250 0.000 1.115 133 G CA 0.565 45.786 45.100 0.202 0.000 0.757 133 G HN 0.553 nan 8.290 nan 0.000 0.560 134 D N 0.391 120.912 120.400 0.202 0.000 2.354 134 D HA -0.049 4.591 4.640 -0.000 0.000 0.209 134 D C 2.215 178.727 176.300 0.353 0.000 1.015 134 D CA 1.001 55.130 54.000 0.215 0.000 0.867 134 D CB -0.250 40.623 40.800 0.122 0.000 0.933 134 D HN 0.444 nan 8.370 nan 0.000 0.520 135 V N -2.025 118.073 119.914 0.307 0.000 3.455 135 V HA 0.275 4.395 4.120 -0.000 0.000 0.250 135 V C 0.849 176.997 176.094 0.090 0.000 1.230 135 V CA 0.805 63.242 62.300 0.230 0.000 1.105 135 V CB -0.066 31.814 31.823 0.095 0.000 0.850 135 V HN 0.262 nan 8.190 nan 0.000 0.461 136 T N 0.985 115.618 114.554 0.131 0.000 2.847 136 T HA 0.759 5.109 4.350 -0.000 0.000 0.291 136 T C -0.968 173.913 174.700 0.302 0.000 0.998 136 T CA -0.479 61.602 62.100 -0.032 0.000 0.967 136 T CB 1.216 70.016 68.868 -0.113 0.000 0.954 136 T HN 0.699 nan 8.240 nan 0.000 0.441 137 F N 1.672 121.814 119.950 0.319 0.000 2.685 137 F HA 0.933 5.460 4.527 -0.000 0.000 0.315 137 F C -1.913 173.946 175.800 0.098 0.000 1.126 137 F CA -2.087 56.077 58.000 0.272 0.000 0.950 137 F CB 1.401 40.544 39.000 0.237 0.000 1.360 137 F HN 0.536 nan 8.300 nan 0.000 0.469 138 F N 0.665 120.447 119.950 -0.280 0.000 2.588 138 F HA 0.842 5.369 4.527 -0.000 0.000 0.314 138 F C -0.689 174.728 175.800 -0.639 0.000 1.134 138 F CA -1.149 56.499 58.000 -0.586 0.000 0.961 138 F CB 1.860 40.184 39.000 -1.127 0.000 1.239 138 F HN 0.978 nan 8.300 nan 0.000 0.448 139 G N 2.305 110.375 108.800 -1.216 0.000 2.684 139 G HA2 0.855 4.814 3.960 -0.000 0.000 0.290 139 G HA3 0.855 4.814 3.960 -0.000 0.000 0.290 139 G C -2.362 171.797 174.900 -1.234 0.000 1.425 139 G CA -0.454 43.862 45.100 -1.307 0.000 0.822 139 G HN 1.185 nan 8.290 nan 0.000 0.482 140 A N -0.266 122.204 122.820 -0.583 0.000 2.488 140 A HA 0.800 5.120 4.320 -0.000 0.000 0.298 140 A C -1.520 176.143 177.584 0.133 0.000 1.044 140 A CA -0.526 51.387 52.037 -0.207 0.000 0.693 140 A CB 1.792 20.611 19.000 -0.302 0.000 1.272 140 A HN 1.493 nan 8.150 nan 0.000 0.402 141 L N 1.643 123.082 121.223 0.361 0.000 2.409 141 L HA 0.630 4.970 4.340 -0.000 0.000 0.272 141 L C -0.336 176.733 176.870 0.333 0.000 0.980 141 L CA -0.642 54.417 54.840 0.366 0.000 0.826 141 L CB 1.695 44.003 42.059 0.416 0.000 1.268 141 L HN 0.801 nan 8.230 nan 0.000 0.407 142 K N 5.186 125.690 120.400 0.175 0.000 2.297 142 K HA 0.447 4.767 4.320 -0.000 0.000 0.286 142 K C -0.986 175.536 176.600 -0.130 0.000 1.053 142 K CA -0.468 55.688 56.287 -0.218 0.000 0.940 142 K CB 0.718 33.044 32.500 -0.291 0.000 1.019 142 K HN 0.636 nan 8.250 nan 0.000 0.475 143 L N 5.196 126.323 121.223 -0.160 0.000 2.418 143 L HA 0.270 4.610 4.340 -0.000 0.000 0.265 143 L C 0.516 177.341 176.870 -0.075 0.000 1.143 143 L CA -0.765 54.041 54.840 -0.057 0.000 0.809 143 L CB 0.598 42.660 42.059 0.005 0.000 1.124 143 L HN 0.585 nan 8.230 nan 0.000 0.456 144 L N 0.000 121.195 121.223 -0.046 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 144 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502