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 1w9w_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 0.000 176.306 176.300 0.011 0.000 2.045 7 D CA 0.000 54.001 54.000 0.002 0.000 0.868 7 D CB 0.000 40.803 40.800 0.005 0.000 0.688 8 L N 1.013 122.236 121.223 -0.000 0.000 2.467 8 L HA 0.302 4.643 4.340 0.001 0.000 0.270 8 L C 0.645 177.528 176.870 0.021 0.000 1.205 8 L CA 0.209 55.058 54.840 0.014 0.000 0.828 8 L CB 0.523 42.573 42.059 -0.015 0.000 1.101 8 L HN -0.177 nan 8.230 nan 0.000 0.479 9 K N 1.642 122.064 120.400 0.036 0.000 2.207 9 K HA 0.287 4.608 4.320 0.001 0.000 0.255 9 K C -0.661 175.917 176.600 -0.036 0.000 0.941 9 K CA -0.884 55.408 56.287 0.008 0.000 0.825 9 K CB 1.525 34.046 32.500 0.036 0.000 1.119 9 K HN 0.330 nan 8.250 nan 0.000 0.430 10 N N 3.335 121.995 118.700 -0.066 0.000 2.439 10 N HA 0.157 4.897 4.740 0.001 0.000 0.249 10 N C -1.910 173.480 175.510 -0.200 0.000 1.003 10 N CA -2.305 50.688 53.050 -0.096 0.000 0.942 10 N CB 1.053 39.520 38.487 -0.033 0.000 1.115 10 N HN 0.280 nan 8.380 nan 0.000 0.505 11 P HA -0.051 nan 4.420 nan 0.000 0.226 11 P C 0.184 177.236 177.300 -0.412 0.000 1.153 11 P CA 1.015 63.762 63.100 -0.588 0.000 0.777 11 P CB 0.088 30.774 31.700 -1.691 0.000 0.794 12 Y N -0.630 119.638 120.300 -0.054 0.000 2.457 12 Y HA 0.203 4.753 4.550 0.000 0.000 0.263 12 Y C 1.302 177.193 175.900 -0.015 0.000 1.164 12 Y CA -0.009 58.102 58.100 0.017 0.000 1.274 12 Y CB 0.139 38.603 38.460 0.007 0.000 1.097 12 Y HN -0.086 nan 8.280 nan 0.000 0.523 13 E N 0.059 120.272 120.200 0.022 0.000 2.316 13 E HA 0.360 4.710 4.350 0.001 0.000 0.258 13 E C -0.394 176.120 176.600 -0.143 0.000 0.952 13 E CA -1.050 55.313 56.400 -0.062 0.000 0.818 13 E CB 1.212 30.868 29.700 -0.074 0.000 1.260 13 E HN 0.082 nan 8.360 nan 0.000 0.416 14 R N 0.636 120.994 120.500 -0.237 0.000 2.537 14 R HA 0.261 4.602 4.340 0.001 0.000 0.280 14 R C -0.015 176.098 176.300 -0.313 0.000 1.058 14 R CA 0.177 56.084 56.100 -0.323 0.000 1.057 14 R CB 0.241 30.206 30.300 -0.558 0.000 0.973 14 R HN 0.315 nan 8.270 nan 0.000 0.438 15 I N 3.262 123.551 120.570 -0.468 0.000 2.377 15 I HA 0.115 4.286 4.170 0.001 0.000 0.293 15 I C 0.112 175.967 176.117 -0.437 0.000 0.987 15 I CA -0.867 60.108 61.300 -0.541 0.000 1.185 15 I CB 1.689 39.157 38.000 -0.887 0.000 1.341 15 I HN 0.290 nan 8.210 nan 0.000 0.455 16 Q N 4.163 123.875 119.800 -0.147 0.000 2.304 16 Q HA 0.227 4.567 4.340 0.001 0.000 0.260 16 Q C 0.891 177.005 176.000 0.190 0.000 0.965 16 Q CA -0.129 55.705 55.803 0.052 0.000 0.898 16 Q CB 1.538 30.314 28.738 0.062 0.000 1.196 16 Q HN 0.859 nan 8.270 nan 0.000 0.402 17 A N 3.592 126.605 122.820 0.321 0.000 1.933 17 A HA -0.207 4.113 4.320 0.001 0.000 0.218 17 A C 1.602 179.577 177.584 0.652 0.000 1.175 17 A CA 1.690 54.076 52.037 0.583 0.000 0.628 17 A CB -0.239 19.059 19.000 0.496 0.000 0.814 17 A HN 0.802 nan 8.150 nan 0.000 0.444 18 E N 0.242 120.683 120.200 0.401 0.000 2.418 18 E HA 0.054 4.404 4.350 0.001 0.000 0.197 18 E C 1.077 177.692 176.600 0.025 0.000 1.026 18 E CA 0.854 57.423 56.400 0.281 0.000 0.862 18 E CB -0.322 29.474 29.700 0.160 0.000 0.799 18 E HN 0.468 nan 8.360 nan 0.000 0.518 19 A N 1.383 124.300 122.820 0.162 0.000 2.734 19 A HA 0.223 4.544 4.320 0.001 0.000 0.279 19 A C -0.087 177.525 177.584 0.046 0.000 1.386 19 A CA -0.741 51.320 52.037 0.040 0.000 0.987 19 A CB -1.200 17.861 19.000 0.102 0.000 1.041 19 A HN 0.375 nan 8.150 nan 0.000 0.569 20 Y N -2.300 118.043 120.300 0.071 0.000 2.314 20 Y HA 0.448 4.998 4.550 0.001 0.000 0.334 20 Y C 0.420 176.235 175.900 -0.143 0.000 1.266 20 Y CA -0.990 56.932 58.100 -0.297 0.000 1.391 20 Y CB 0.628 38.872 38.460 -0.359 0.000 1.306 20 Y HN 0.186 nan 8.280 nan 0.000 0.558 21 D N 0.916 121.319 120.400 0.006 0.000 2.366 21 D HA 0.308 4.948 4.640 0.001 0.000 0.205 21 D C 0.096 176.484 176.300 0.147 0.000 1.022 21 D CA 0.695 54.728 54.000 0.055 0.000 0.868 21 D CB 0.670 41.487 40.800 0.028 0.000 0.953 21 D HN 0.649 nan 8.370 nan 0.000 0.514 22 A N 0.502 123.439 122.820 0.195 0.000 2.609 22 A HA 0.740 5.060 4.320 0.001 0.000 0.291 22 A C -1.247 176.383 177.584 0.076 0.000 1.096 22 A CA -0.683 51.486 52.037 0.220 0.000 0.684 22 A CB 1.894 21.090 19.000 0.327 0.000 1.282 22 A HN 0.076 nan 8.150 nan 0.000 0.412 23 M N -0.887 118.581 119.600 -0.220 0.000 2.833 23 M HA 0.819 5.299 4.480 0.001 0.000 0.270 23 M C -0.799 174.841 176.300 -1.100 0.000 1.209 23 M CA -0.354 54.520 55.300 -0.710 0.000 0.826 23 M CB 1.506 33.598 32.600 -0.846 0.000 1.657 23 M HN 1.192 nan 8.290 nan 0.000 0.492 24 S N -0.136 114.766 115.700 -1.330 0.000 2.677 24 S HA 0.685 5.155 4.470 0.001 0.000 0.283 24 S C 0.428 174.696 174.600 -0.553 0.000 1.159 24 S CA 0.452 58.059 58.200 -0.990 0.000 1.001 24 S CB 0.869 63.316 63.200 -1.255 0.000 1.032 24 S HN 2.398 nan 8.310 nan 0.000 0.487 25 G N 3.153 111.756 108.800 -0.328 0.000 2.143 25 G HA2 -0.223 3.737 3.960 0.001 0.000 0.249 25 G HA3 -0.223 3.737 3.960 0.001 0.000 0.249 25 G C -0.074 174.745 174.900 -0.135 0.000 0.981 25 G CA 0.775 45.766 45.100 -0.182 0.000 0.665 25 G HN 1.424 nan 8.290 nan 0.000 0.528 26 I N -3.048 117.413 120.570 -0.182 0.000 2.982 26 I HA 0.945 5.115 4.170 0.001 0.000 0.312 26 I C -0.247 175.816 176.117 -0.089 0.000 1.041 26 I CA -1.702 59.535 61.300 -0.106 0.000 1.053 26 I CB 1.526 39.452 38.000 -0.124 0.000 1.248 26 I HN 0.114 nan 8.210 nan 0.000 0.471 27 Q N 0.441 120.254 119.800 0.021 0.000 2.456 27 Q HA 0.629 4.969 4.340 0.001 0.000 0.284 27 Q C -1.256 174.844 176.000 0.166 0.000 1.061 27 Q CA -0.984 54.806 55.803 -0.022 0.000 0.799 27 Q CB 2.570 31.086 28.738 -0.371 0.000 1.445 27 Q HN 0.890 nan 8.270 nan 0.000 0.411 28 T N -1.903 112.728 114.554 0.129 0.000 2.940 28 T HA 0.733 5.084 4.350 0.001 0.000 0.288 28 T C -0.629 174.193 174.700 0.203 0.000 1.033 28 T CA -0.752 61.474 62.100 0.211 0.000 1.033 28 T CB 1.810 70.791 68.868 0.189 0.000 1.079 28 T HN 0.700 nan 8.240 nan 0.000 0.496 29 E N 0.192 120.540 120.200 0.246 0.000 2.430 29 E HA 0.559 4.909 4.350 0.001 0.000 0.279 29 E C -0.226 176.474 176.600 0.167 0.000 1.003 29 E CA -1.598 54.935 56.400 0.222 0.000 0.801 29 E CB 0.963 30.862 29.700 0.333 0.000 1.313 29 E HN 0.886 nan 8.360 nan 0.000 0.459 30 G N 0.652 109.531 108.800 0.131 0.000 2.340 30 G HA2 0.265 4.225 3.960 0.001 0.000 0.245 30 G HA3 0.265 4.225 3.960 0.001 0.000 0.245 30 G C -0.077 174.902 174.900 0.132 0.000 1.294 30 G CA 0.330 45.494 45.100 0.107 0.000 0.896 30 G HN 0.372 nan 8.290 nan 0.000 0.522 31 T N 0.407 115.027 114.554 0.110 0.000 2.918 31 T HA 0.289 4.639 4.350 0.001 0.000 0.283 31 T C 0.670 175.437 174.700 0.112 0.000 1.001 31 T CA -0.622 61.559 62.100 0.135 0.000 1.041 31 T CB 1.088 69.957 68.868 0.001 0.000 1.028 31 T HN 0.372 nan 8.240 nan 0.000 0.511 32 D N 1.074 121.589 120.400 0.191 0.000 2.366 32 D HA 0.144 4.784 4.640 0.001 0.000 0.205 32 D C 0.349 176.707 176.300 0.096 0.000 1.022 32 D CA 0.071 54.165 54.000 0.156 0.000 0.868 32 D CB -0.050 40.880 40.800 0.217 0.000 0.953 32 D HN 0.558 nan 8.370 nan 0.000 0.514 33 D N 1.506 121.880 120.400 -0.043 0.000 2.406 33 D HA -0.071 4.569 4.640 0.001 0.000 0.234 33 D C -0.231 176.015 176.300 -0.090 0.000 1.196 33 D CA 0.133 53.993 54.000 -0.233 0.000 0.881 33 D CB 0.571 40.805 40.800 -0.943 0.000 1.205 33 D HN -0.124 nan 8.370 nan 0.000 0.453 34 D N 1.036 121.418 120.400 -0.029 0.000 2.451 34 D HA 0.327 4.967 4.640 0.001 0.000 0.254 34 D C 1.243 177.542 176.300 -0.002 0.000 1.204 34 D CA 1.051 55.056 54.000 0.009 0.000 0.896 34 D CB 0.738 41.563 40.800 0.041 0.000 1.136 34 D HN 0.579 nan 8.370 nan 0.000 0.499 35 G N 1.308 110.100 108.800 -0.013 0.000 2.380 35 G HA2 0.008 3.968 3.960 0.001 0.000 0.197 35 G HA3 0.008 3.968 3.960 0.001 0.000 0.197 35 G C 0.761 175.647 174.900 -0.023 0.000 1.001 35 G CA 0.200 45.285 45.100 -0.026 0.000 0.668 35 G HN 1.159 nan 8.290 nan 0.000 0.483 36 G N -0.171 108.616 108.800 -0.021 0.000 2.569 36 G HA2 0.399 4.359 3.960 0.001 0.000 0.259 36 G HA3 0.399 4.359 3.960 0.001 0.000 0.259 36 G C 1.435 176.329 174.900 -0.011 0.000 1.263 36 G CA 1.660 46.753 45.100 -0.011 0.000 0.928 36 G HN 2.730 nan 8.290 nan 0.000 0.572 37 G N -1.302 107.500 108.800 0.004 0.000 2.598 37 G HA2 0.225 4.186 3.960 0.001 0.000 0.244 37 G HA3 0.225 4.186 3.960 0.001 0.000 0.244 37 G C -0.434 174.484 174.900 0.031 0.000 1.302 37 G CA 0.993 46.102 45.100 0.015 0.000 0.903 37 G HN 1.609 nan 8.290 nan 0.000 0.575 38 D N 1.053 121.483 120.400 0.050 0.000 2.340 38 D HA 0.564 5.204 4.640 0.001 0.000 0.243 38 D C 0.349 176.707 176.300 0.097 0.000 0.988 38 D CA -0.318 53.733 54.000 0.085 0.000 0.959 38 D CB 1.074 41.934 40.800 0.100 0.000 1.226 38 D HN 0.733 nan 8.370 nan 0.000 0.509 39 N N -0.008 118.782 118.700 0.150 0.000 2.402 39 N HA 0.445 5.185 4.740 0.001 0.000 0.294 39 N C -0.192 175.467 175.510 0.248 0.000 1.203 39 N CA -0.615 52.556 53.050 0.201 0.000 0.838 39 N CB 2.016 40.694 38.487 0.319 0.000 1.306 39 N HN 0.440 nan 8.380 nan 0.000 0.510 40 I N -3.343 117.385 120.570 0.263 0.000 2.713 40 I HA 0.820 4.990 4.170 0.001 0.000 0.300 40 I C 0.349 176.559 176.117 0.154 0.000 1.009 40 I CA -0.618 60.824 61.300 0.237 0.000 1.305 40 I CB 1.344 39.488 38.000 0.240 0.000 1.430 40 I HN 0.716 nan 8.210 nan 0.000 0.546 41 G N 1.534 110.423 108.800 0.147 0.000 2.554 41 G HA2 0.318 4.278 3.960 0.001 0.000 0.306 41 G HA3 0.318 4.278 3.960 0.001 0.000 0.306 41 G C -1.364 173.615 174.900 0.133 0.000 1.320 41 G CA -0.657 44.425 45.100 -0.031 0.000 0.800 41 G HN 0.913 nan 8.290 nan 0.000 0.481 42 W N -0.560 120.562 121.300 -0.297 0.000 5.361 42 W HA -0.155 4.505 4.660 0.001 0.000 0.385 42 W C -0.103 176.292 176.519 -0.207 0.000 1.458 42 W CA 0.230 57.425 57.345 -0.250 0.000 0.922 42 W CB -1.564 27.780 29.460 -0.193 0.000 2.606 42 W HN 0.329 nan 8.180 nan 0.000 1.450 43 I N 1.285 121.776 120.570 -0.132 0.000 2.365 43 I HA 0.147 4.317 4.170 0.001 0.000 0.291 43 I C 0.572 176.645 176.117 -0.074 0.000 1.004 43 I CA 0.196 61.383 61.300 -0.188 0.000 1.311 43 I CB 0.855 38.564 38.000 -0.484 0.000 1.401 43 I HN -0.090 nan 8.210 nan 0.000 0.491 44 N N 3.294 121.990 118.700 -0.006 0.000 2.405 44 N HA 0.226 4.966 4.740 0.001 0.000 0.285 44 N C -1.289 174.271 175.510 0.084 0.000 1.262 44 N CA -0.896 52.172 53.050 0.030 0.000 0.773 44 N CB 1.013 39.511 38.487 0.019 0.000 1.490 44 N HN 0.497 nan 8.380 nan 0.000 0.486 45 D N -0.220 120.215 120.400 0.058 0.000 2.586 45 D HA 0.237 4.878 4.640 0.001 0.000 0.234 45 D C 1.179 177.540 176.300 0.102 0.000 1.132 45 D CA 2.104 56.152 54.000 0.079 0.000 0.860 45 D CB 0.010 40.821 40.800 0.017 0.000 1.159 45 D HN 0.725 nan 8.370 nan 0.000 0.490 46 G N 3.171 112.062 108.800 0.150 0.000 2.234 46 G HA2 -0.243 3.717 3.960 0.001 0.000 0.235 46 G HA3 -0.243 3.717 3.960 0.001 0.000 0.235 46 G C 0.151 175.199 174.900 0.246 0.000 0.997 46 G CA 0.123 45.323 45.100 0.167 0.000 0.623 46 G HN 0.642 nan 8.290 nan 0.000 0.514 47 D N 0.665 121.209 120.400 0.241 0.000 2.360 47 D HA 0.574 5.214 4.640 0.001 0.000 0.242 47 D C 0.927 177.484 176.300 0.428 0.000 1.184 47 D CA 0.847 54.971 54.000 0.207 0.000 0.930 47 D CB 0.390 41.297 40.800 0.179 0.000 1.161 47 D HN 0.656 nan 8.370 nan 0.000 0.447 48 W N -1.223 120.220 121.300 0.237 0.000 3.025 48 W HA 0.534 5.194 4.660 0.001 0.000 0.343 48 W C -1.702 174.896 176.519 0.131 0.000 1.246 48 W CA -1.101 56.321 57.345 0.129 0.000 1.178 48 W CB 0.322 29.828 29.460 0.078 0.000 1.463 48 W HN 0.185 nan 8.180 nan 0.000 0.578 49 V N -0.125 120.064 119.914 0.459 0.000 2.709 49 V HA 0.645 4.765 4.120 0.001 0.000 0.308 49 V C -0.680 175.498 176.094 0.140 0.000 1.062 49 V CA -1.154 61.282 62.300 0.227 0.000 0.901 49 V CB 1.627 33.552 31.823 0.171 0.000 1.003 49 V HN 0.642 nan 8.190 nan 0.000 0.425 50 K N 3.034 123.360 120.400 -0.124 0.000 2.221 50 K HA 0.620 4.940 4.320 0.001 0.000 0.258 50 K C -2.030 174.254 176.600 -0.527 0.000 0.944 50 K CA -0.672 55.314 56.287 -0.502 0.000 0.823 50 K CB 1.706 33.841 32.500 -0.608 0.000 1.113 50 K HN 0.802 nan 8.250 nan 0.000 0.431 51 Y N 2.175 122.469 120.300 -0.009 0.000 2.338 51 Y HA 0.249 4.799 4.550 0.001 0.000 0.328 51 Y C -0.246 175.700 175.900 0.077 0.000 0.965 51 Y CA -0.808 57.367 58.100 0.125 0.000 1.208 51 Y CB 1.541 40.169 38.460 0.280 0.000 1.132 51 Y HN 0.536 nan 8.280 nan 0.000 0.469 52 E N 2.826 123.114 120.200 0.147 0.000 2.343 52 E HA 0.386 4.736 4.350 0.001 0.000 0.269 52 E C -0.136 176.551 176.600 0.145 0.000 1.047 52 E CA -0.731 55.740 56.400 0.120 0.000 0.874 52 E CB 0.529 30.276 29.700 0.077 0.000 1.033 52 E HN 0.514 nan 8.360 nan 0.000 0.409 53 R N -0.224 120.360 120.500 0.139 0.000 3.422 53 R HA -0.159 4.181 4.340 0.001 0.000 0.267 53 R C -0.854 175.534 176.300 0.147 0.000 1.074 53 R CA -0.033 56.143 56.100 0.125 0.000 0.718 53 R CB -2.147 28.201 30.300 0.079 0.000 1.157 53 R HN 0.225 nan 8.270 nan 0.000 0.440 54 V N 1.469 121.503 119.914 0.200 0.000 2.397 54 V HA 0.023 4.143 4.120 0.001 0.000 0.262 54 V C 0.551 176.751 176.094 0.177 0.000 1.047 54 V CA -0.025 62.370 62.300 0.158 0.000 1.003 54 V CB 0.617 32.571 31.823 0.219 0.000 1.037 54 V HN 0.198 nan 8.190 nan 0.000 0.480 55 H N 5.532 124.579 119.070 -0.039 0.000 2.597 55 H HA 0.494 5.050 4.556 0.001 0.000 0.303 55 H C -0.856 174.442 175.328 -0.051 0.000 1.057 55 H CA -0.707 55.344 56.048 0.005 0.000 1.261 55 H CB 0.423 30.182 29.762 -0.006 0.000 1.397 55 H HN 0.463 nan 8.280 nan 0.000 0.461 56 F N 3.499 123.219 119.950 -0.384 0.000 2.411 56 F HA 0.194 4.722 4.527 0.001 0.000 0.350 56 F C 1.325 176.937 175.800 -0.313 0.000 1.114 56 F CA -0.207 57.683 58.000 -0.183 0.000 1.135 56 F CB 1.447 40.422 39.000 -0.041 0.000 1.120 56 F HN 0.688 nan 8.300 nan 0.000 0.495 57 E N 1.541 121.801 120.200 0.101 0.000 2.389 57 E HA 0.087 4.438 4.350 0.001 0.000 0.199 57 E C 0.327 176.989 176.600 0.103 0.000 0.978 57 E CA 0.030 56.473 56.400 0.072 0.000 0.912 57 E CB 0.588 30.361 29.700 0.122 0.000 0.907 57 E HN 0.533 nan 8.360 nan 0.000 0.494 58 R N 0.280 120.887 120.500 0.178 0.000 2.836 58 R HA 0.408 4.748 4.340 0.001 0.000 0.269 58 R C -1.354 175.096 176.300 0.251 0.000 1.010 58 R CA -0.838 55.336 56.100 0.124 0.000 0.930 58 R CB 0.788 31.080 30.300 -0.013 0.000 1.218 58 R HN -0.274 nan 8.270 nan 0.000 0.473 59 D N 0.495 120.989 120.400 0.156 0.000 2.455 59 D HA 0.297 4.937 4.640 0.001 0.000 0.241 59 D C -0.514 175.942 176.300 0.259 0.000 1.138 59 D CA 0.865 54.955 54.000 0.151 0.000 0.877 59 D CB 1.101 41.948 40.800 0.078 0.000 1.187 59 D HN 0.640 nan 8.370 nan 0.000 0.451 60 A N 1.191 124.164 122.820 0.254 0.000 2.325 60 A HA 0.531 4.852 4.320 0.001 0.000 0.333 60 A C 0.594 178.305 177.584 0.213 0.000 1.155 60 A CA -0.465 51.792 52.037 0.367 0.000 0.814 60 A CB 1.150 20.394 19.000 0.407 0.000 1.206 60 A HN 0.565 nan 8.150 nan 0.000 0.482 61 S N -0.319 115.523 115.700 0.238 0.000 2.687 61 S HA 0.365 4.836 4.470 0.001 0.000 0.247 61 S C 0.445 175.143 174.600 0.163 0.000 1.050 61 S CA 0.587 58.880 58.200 0.155 0.000 1.063 61 S CB -0.448 62.822 63.200 0.116 0.000 1.039 61 S HN 1.881 nan 8.310 nan 0.000 0.580 62 S N 0.536 116.375 115.700 0.230 0.000 2.625 62 S HA 0.776 5.246 4.470 0.001 0.000 0.271 62 S C -1.356 173.370 174.600 0.209 0.000 1.161 62 S CA -0.840 57.471 58.200 0.185 0.000 0.820 62 S CB 1.580 64.859 63.200 0.131 0.000 1.137 62 S HN 0.492 nan 8.310 nan 0.000 0.470 63 I N 0.461 121.065 120.570 0.057 0.000 2.619 63 I HA 0.515 4.685 4.170 0.001 0.000 0.292 63 I C -1.462 174.614 176.117 -0.068 0.000 1.100 63 I CA -0.560 60.644 61.300 -0.160 0.000 1.043 63 I CB 2.020 39.773 38.000 -0.411 0.000 1.239 63 I HN 0.891 nan 8.210 nan 0.000 0.420 64 E N 6.331 126.511 120.200 -0.033 0.000 2.158 64 E HA 0.529 4.879 4.350 0.001 0.000 0.271 64 E C -1.423 175.210 176.600 0.054 0.000 0.911 64 E CA -0.715 55.719 56.400 0.057 0.000 0.767 64 E CB 2.706 32.504 29.700 0.164 0.000 1.120 64 E HN 0.308 nan 8.360 nan 0.000 0.405 65 V N 2.888 122.784 119.914 -0.030 0.000 2.588 65 V HA 0.380 4.500 4.120 0.001 0.000 0.304 65 V C -0.304 175.644 176.094 -0.244 0.000 1.042 65 V CA -0.998 61.249 62.300 -0.088 0.000 0.877 65 V CB 1.798 33.607 31.823 -0.024 0.000 0.996 65 V HN 0.522 nan 8.190 nan 0.000 0.425 66 R N 3.631 123.790 120.500 -0.569 0.000 2.196 66 R HA 0.659 5.000 4.340 0.001 0.000 0.340 66 R C -0.771 175.531 176.300 0.004 0.000 1.043 66 R CA -0.136 55.607 56.100 -0.595 0.000 0.883 66 R CB 0.742 30.053 30.300 -1.649 0.000 1.078 66 R HN 0.781 nan 8.270 nan 0.000 0.462 67 V N 0.514 120.569 119.914 0.236 0.000 3.114 67 V HA 1.019 5.140 4.120 0.001 0.000 0.308 67 V C -1.072 174.937 176.094 -0.142 0.000 1.168 67 V CA -0.850 61.559 62.300 0.183 0.000 1.015 67 V CB 2.000 33.846 31.823 0.039 0.000 1.050 67 V HN 0.765 nan 8.190 nan 0.000 0.433 68 A N 1.239 123.774 122.820 -0.474 0.000 2.572 68 A HA 0.964 5.285 4.320 0.001 0.000 0.295 68 A C -0.626 176.744 177.584 -0.356 0.000 1.072 68 A CA -0.133 51.504 52.037 -0.667 0.000 0.691 68 A CB 1.937 20.089 19.000 -1.413 0.000 1.291 68 A HN 1.901 nan 8.150 nan 0.000 0.404 69 S N -0.438 115.022 115.700 -0.400 0.000 2.543 69 S HA 0.475 4.945 4.470 0.001 0.000 0.271 69 S C -1.061 173.051 174.600 -0.813 0.000 1.148 69 S CA -0.210 57.694 58.200 -0.492 0.000 0.914 69 S CB 1.786 64.815 63.200 -0.285 0.000 1.096 69 S HN 0.757 nan 8.310 nan 0.000 0.471 70 D N 2.154 121.643 120.400 -1.518 0.000 2.363 70 D HA 0.231 4.872 4.640 0.001 0.000 0.214 70 D C 0.749 176.563 176.300 -0.810 0.000 1.093 70 D CA 0.489 53.722 54.000 -1.278 0.000 0.837 70 D CB 0.481 40.152 40.800 -1.882 0.000 0.948 70 D HN 0.641 nan 8.370 nan 0.000 0.507 71 T N -4.555 109.607 114.554 -0.654 0.000 2.807 71 T HA 0.444 4.794 4.350 0.001 0.000 0.277 71 T C -2.015 172.430 174.700 -0.425 0.000 1.006 71 T CA -1.527 60.265 62.100 -0.514 0.000 1.006 71 T CB 1.160 69.775 68.868 -0.421 0.000 1.274 71 T HN -0.396 nan 8.240 nan 0.000 0.569 72 P HA 0.153 nan 4.420 nan 0.000 0.223 72 P C 1.009 178.255 177.300 -0.091 0.000 1.144 72 P CA 1.946 64.897 63.100 -0.249 0.000 0.783 72 P CB -0.535 31.041 31.700 -0.207 0.000 0.771 73 G N -2.010 106.774 108.800 -0.027 0.000 2.482 73 G HA2 0.275 4.235 3.960 0.001 0.000 0.214 73 G HA3 0.275 4.235 3.960 0.001 0.000 0.214 73 G C -0.101 174.879 174.900 0.134 0.000 1.271 73 G CA -0.602 44.518 45.100 0.033 0.000 0.944 73 G HN 0.584 nan 8.290 nan 0.000 0.568 74 G N -1.276 107.583 108.800 0.098 0.000 2.428 74 G HA2 0.863 4.823 3.960 0.001 0.000 0.305 74 G HA3 0.863 4.823 3.960 0.001 0.000 0.305 74 G C -0.788 174.171 174.900 0.099 0.000 1.260 74 G CA 0.578 45.747 45.100 0.115 0.000 0.853 74 G HN 1.756 nan 8.290 nan 0.000 0.480 75 R N -1.252 119.316 120.500 0.114 0.000 2.837 75 R HA 0.813 5.154 4.340 0.001 0.000 0.271 75 R C -1.211 175.171 176.300 0.136 0.000 0.993 75 R CA -0.992 55.169 56.100 0.102 0.000 0.931 75 R CB 1.904 32.239 30.300 0.058 0.000 1.206 75 R HN 0.407 nan 8.270 nan 0.000 0.474 76 I N 1.615 122.240 120.570 0.091 0.000 2.355 76 I HA 0.267 4.438 4.170 0.001 0.000 0.288 76 I C -0.243 175.849 176.117 -0.043 0.000 0.999 76 I CA -0.738 60.580 61.300 0.030 0.000 1.163 76 I CB 1.841 39.871 38.000 0.050 0.000 1.316 76 I HN 0.561 nan 8.210 nan 0.000 0.454 77 E N 6.322 126.469 120.200 -0.088 0.000 2.227 77 E HA 0.395 4.746 4.350 0.001 0.000 0.282 77 E C -0.745 175.798 176.600 -0.095 0.000 1.015 77 E CA -0.719 55.633 56.400 -0.079 0.000 0.823 77 E CB 1.964 31.621 29.700 -0.072 0.000 1.081 77 E HN 0.358 nan 8.360 nan 0.000 0.396 78 I N 3.916 124.452 120.570 -0.058 0.000 2.312 78 I HA 0.326 4.497 4.170 0.001 0.000 0.290 78 I C 0.378 176.471 176.117 -0.041 0.000 1.008 78 I CA -0.154 61.130 61.300 -0.027 0.000 1.226 78 I CB 0.292 38.309 38.000 0.029 0.000 1.371 78 I HN 0.430 nan 8.210 nan 0.000 0.468 79 R N 3.308 123.797 120.500 -0.019 0.000 2.922 79 R HA 0.807 5.148 4.340 0.001 0.000 0.256 79 R C -0.280 176.031 176.300 0.019 0.000 1.138 79 R CA -0.839 55.229 56.100 -0.053 0.000 0.995 79 R CB 2.305 32.540 30.300 -0.108 0.000 1.226 79 R HN 0.685 nan 8.270 nan 0.000 0.481 80 T N -3.137 111.408 114.554 -0.015 0.000 2.901 80 T HA 0.586 4.936 4.350 0.001 0.000 0.293 80 T C 0.795 175.538 174.700 0.072 0.000 1.084 80 T CA 0.074 62.233 62.100 0.098 0.000 1.008 80 T CB 1.981 70.848 68.868 -0.001 0.000 1.170 80 T HN 0.770 nan 8.240 nan 0.000 0.509 81 G N 1.149 110.072 108.800 0.204 0.000 2.900 81 G HA2 -0.138 3.822 3.960 0.001 0.000 0.223 81 G HA3 -0.138 3.822 3.960 0.001 0.000 0.223 81 G C 0.362 175.264 174.900 0.003 0.000 1.293 81 G CA 0.877 46.047 45.100 0.117 0.000 0.792 81 G HN 2.289 nan 8.290 nan 0.000 0.527 82 S N -0.498 114.933 115.700 -0.449 0.000 2.615 82 S HA 0.717 5.187 4.470 0.001 0.000 0.269 82 S C -2.556 171.146 174.600 -1.496 0.000 1.161 82 S CA 0.041 57.615 58.200 -1.044 0.000 0.817 82 S CB 1.683 64.590 63.200 -0.488 0.000 1.131 82 S HN 0.038 nan 8.310 nan 0.000 0.467 83 P HA 0.047 nan 4.420 nan 0.000 0.225 83 P C 0.949 177.934 177.300 -0.525 0.000 1.148 83 P CA 1.418 63.897 63.100 -1.035 0.000 0.779 83 P CB -0.255 30.756 31.700 -1.148 0.000 0.780 84 T N -4.614 109.683 114.554 -0.428 0.000 3.214 84 T HA 0.421 4.772 4.350 0.001 0.000 0.264 84 T C 0.912 175.480 174.700 -0.220 0.000 1.012 84 T CA -0.490 61.459 62.100 -0.253 0.000 0.901 84 T CB -0.393 68.362 68.868 -0.187 0.000 1.070 84 T HN -0.050 nan 8.240 nan 0.000 0.561 85 G N 1.390 110.029 108.800 -0.268 0.000 2.616 85 G HA2 0.459 4.420 3.960 0.001 0.000 0.268 85 G HA3 0.459 4.420 3.960 0.001 0.000 0.268 85 G C -0.076 174.742 174.900 -0.137 0.000 1.213 85 G CA -0.694 44.295 45.100 -0.185 0.000 0.926 85 G HN 0.388 nan 8.290 nan 0.000 0.523 86 T N 0.027 114.519 114.554 -0.104 0.000 2.928 86 T HA 0.166 4.516 4.350 0.001 0.000 0.305 86 T C 0.260 174.900 174.700 -0.101 0.000 1.035 86 T CA -0.324 61.721 62.100 -0.092 0.000 1.145 86 T CB 1.216 70.038 68.868 -0.077 0.000 0.963 86 T HN 0.356 nan 8.240 nan 0.000 0.545 87 L N 3.981 125.152 121.223 -0.087 0.000 2.361 87 L HA 0.270 4.611 4.340 0.001 0.000 0.278 87 L C 0.533 177.354 176.870 -0.082 0.000 1.113 87 L CA 0.125 54.917 54.840 -0.080 0.000 0.849 87 L CB -0.066 41.956 42.059 -0.062 0.000 1.155 87 L HN 0.710 nan 8.230 nan 0.000 0.452 88 L N 4.924 126.092 121.223 -0.092 0.000 2.664 88 L HA 0.512 4.852 4.340 0.001 0.000 0.233 88 L C 0.825 177.661 176.870 -0.056 0.000 1.113 88 L CA 0.304 55.081 54.840 -0.106 0.000 0.896 88 L CB -0.156 41.794 42.059 -0.181 0.000 1.163 88 L HN 0.844 nan 8.230 nan 0.000 0.497 89 G N 0.266 109.045 108.800 -0.035 0.000 2.321 89 G HA2 0.325 4.285 3.960 0.001 0.000 0.298 89 G HA3 0.325 4.285 3.960 0.001 0.000 0.298 89 G C -2.406 172.487 174.900 -0.012 0.000 1.385 89 G CA -0.432 44.663 45.100 -0.009 0.000 0.856 89 G HN 0.122 nan 8.290 nan 0.000 0.584 90 D N -2.349 118.048 120.400 -0.005 0.000 2.622 90 D HA 0.671 5.311 4.640 0.001 0.000 0.255 90 D C -0.582 175.717 176.300 -0.002 0.000 1.246 90 D CA -0.561 53.434 54.000 -0.009 0.000 0.795 90 D CB 1.831 42.627 40.800 -0.007 0.000 1.369 90 D HN 1.169 nan 8.370 nan 0.000 0.425 91 V N -1.780 118.134 119.914 0.000 0.000 2.925 91 V HA 0.613 4.733 4.120 0.001 0.000 0.311 91 V C -0.832 175.275 176.094 0.022 0.000 1.104 91 V CA -1.015 61.289 62.300 0.008 0.000 0.954 91 V CB 1.439 33.264 31.823 0.002 0.000 1.022 91 V HN 0.808 nan 8.190 nan 0.000 0.427 92 Q N 1.384 121.197 119.800 0.020 0.000 2.271 92 Q HA 0.693 5.034 4.340 0.001 0.000 0.258 92 Q C -1.531 174.481 176.000 0.020 0.000 0.936 92 Q CA -0.546 55.273 55.803 0.026 0.000 0.909 92 Q CB 2.077 30.826 28.738 0.018 0.000 1.253 92 Q HN 0.740 nan 8.270 nan 0.000 0.440 93 V N 7.190 127.120 119.914 0.028 0.000 2.370 93 V HA 0.456 4.577 4.120 0.001 0.000 0.283 93 V C -2.049 174.036 176.094 -0.015 0.000 1.023 93 V CA -1.362 60.943 62.300 0.008 0.000 0.857 93 V CB 1.119 32.957 31.823 0.025 0.000 0.985 93 V HN 0.792 nan 8.190 nan 0.000 0.443 94 P HA 0.275 nan 4.420 nan 0.000 0.283 94 P C -0.606 176.624 177.300 -0.116 0.000 1.278 94 P CA -0.913 62.148 63.100 -0.065 0.000 0.834 94 P CB 1.079 32.743 31.700 -0.059 0.000 1.150 95 N N -0.407 118.205 118.700 -0.146 0.000 2.353 95 N HA 0.013 4.753 4.740 0.001 0.000 0.248 95 N C 0.855 176.250 175.510 -0.192 0.000 1.240 95 N CA 0.947 53.870 53.050 -0.212 0.000 0.862 95 N CB 0.143 38.498 38.487 -0.219 0.000 1.086 95 N HN 0.458 nan 8.380 nan 0.000 0.453 96 T N -0.463 113.946 114.554 -0.242 0.000 3.087 96 T HA 0.369 4.719 4.350 0.001 0.000 0.283 96 T C 1.039 175.605 174.700 -0.224 0.000 0.956 96 T CA 0.190 62.165 62.100 -0.209 0.000 0.894 96 T CB 0.031 68.761 68.868 -0.230 0.000 1.160 96 T HN 0.722 nan 8.240 nan 0.000 0.532 97 G N -0.127 108.513 108.800 -0.267 0.000 2.218 97 G HA2 0.315 4.275 3.960 0.001 0.000 0.216 97 G HA3 0.315 4.275 3.960 0.001 0.000 0.216 97 G C 0.469 175.191 174.900 -0.296 0.000 0.994 97 G CA -0.323 44.633 45.100 -0.240 0.000 0.637 97 G HN 1.700 nan 8.290 nan 0.000 0.505 98 G N -2.340 106.215 108.800 -0.409 0.000 2.361 98 G HA2 0.388 4.348 3.960 0.001 0.000 0.299 98 G HA3 0.388 4.348 3.960 0.001 0.000 0.299 98 G C 0.207 174.793 174.900 -0.523 0.000 1.544 98 G CA 0.184 45.013 45.100 -0.453 0.000 0.860 98 G HN 0.389 nan 8.290 nan 0.000 0.610 99 W N -0.400 120.723 121.300 -0.294 0.000 2.392 99 W HA 0.024 4.684 4.660 0.000 0.000 0.279 99 W C 1.929 178.170 176.519 -0.464 0.000 1.225 99 W CA 0.793 57.921 57.345 -0.362 0.000 1.233 99 W CB 0.360 29.651 29.460 -0.282 0.000 1.122 99 W HN 0.315 nan 8.180 nan 0.000 0.561 100 Q N 0.006 119.721 119.800 -0.140 0.000 2.182 100 Q HA 0.118 4.458 4.340 0.001 0.000 0.270 100 Q C -0.380 175.459 176.000 -0.268 0.000 0.861 100 Q CA 0.354 56.063 55.803 -0.156 0.000 1.098 100 Q CB 0.613 29.448 28.738 0.161 0.000 1.188 100 Q HN 0.217 nan 8.270 nan 0.000 0.464 101 Q N 0.206 119.713 119.800 -0.489 0.000 2.506 101 Q HA 0.211 4.552 4.340 0.001 0.000 0.242 101 Q C -0.863 174.919 176.000 -0.363 0.000 1.060 101 Q CA -0.081 55.550 55.803 -0.288 0.000 0.826 101 Q CB 0.345 28.947 28.738 -0.227 0.000 1.169 101 Q HN 0.181 nan 8.270 nan 0.000 0.521 102 W N 1.854 123.138 121.300 -0.026 0.000 2.315 102 W HA 0.376 5.036 4.660 0.000 0.000 0.316 102 W C 0.643 177.134 176.519 -0.045 0.000 1.211 102 W CA -0.237 57.083 57.345 -0.041 0.000 1.201 102 W CB 1.134 30.575 29.460 -0.031 0.000 1.184 102 W HN 0.348 nan 8.180 nan 0.000 0.544 103 Q N 0.562 120.460 119.800 0.164 0.000 2.495 103 Q HA 0.503 4.843 4.340 0.001 0.000 0.287 103 Q C -1.030 175.003 176.000 0.055 0.000 1.078 103 Q CA -0.928 54.923 55.803 0.081 0.000 0.793 103 Q CB 2.697 31.441 28.738 0.009 0.000 1.459 103 Q HN 0.214 nan 8.270 nan 0.000 0.422 104 T N 1.341 115.913 114.554 0.030 0.000 2.821 104 T HA 0.410 4.760 4.350 0.001 0.000 0.307 104 T C -0.253 174.451 174.700 0.006 0.000 1.034 104 T CA -0.510 61.583 62.100 -0.012 0.000 0.953 104 T CB 0.469 69.368 68.868 0.051 0.000 0.968 104 T HN 0.420 nan 8.240 nan 0.000 0.462 105 V N 2.119 122.027 119.914 -0.010 0.000 3.134 105 V HA 0.895 5.015 4.120 0.001 0.000 0.313 105 V C -0.096 176.004 176.094 0.010 0.000 1.069 105 V CA -0.470 61.832 62.300 0.003 0.000 1.048 105 V CB 1.510 33.332 31.823 -0.002 0.000 1.119 105 V HN 0.753 nan 8.190 nan 0.000 0.461 106 T N 1.381 115.946 114.554 0.017 0.000 2.912 106 T HA 0.805 5.155 4.350 0.001 0.000 0.299 106 T C -0.102 174.609 174.700 0.019 0.000 1.052 106 T CA 0.016 62.130 62.100 0.023 0.000 0.996 106 T CB 1.503 70.395 68.868 0.041 0.000 1.070 106 T HN 1.405 nan 8.240 nan 0.000 0.465 107 G N 1.601 110.411 108.800 0.017 0.000 2.659 107 G HA2 0.564 4.524 3.960 0.001 0.000 0.296 107 G HA3 0.564 4.524 3.960 0.001 0.000 0.296 107 G C -1.119 173.803 174.900 0.036 0.000 1.369 107 G CA -0.888 44.225 45.100 0.021 0.000 0.937 107 G HN 0.561 nan 8.290 nan 0.000 0.485 108 N N -0.131 118.592 118.700 0.039 0.000 2.492 108 N HA 0.397 5.137 4.740 0.001 0.000 0.260 108 N C 0.371 175.914 175.510 0.055 0.000 1.215 108 N CA -0.047 53.034 53.050 0.052 0.000 0.923 108 N CB 1.896 40.406 38.487 0.039 0.000 1.092 108 N HN 0.697 nan 8.380 nan 0.000 0.448 109 V N -0.872 119.092 119.914 0.082 0.000 3.102 109 V HA 0.550 4.671 4.120 0.001 0.000 0.312 109 V C -0.840 175.279 176.094 0.042 0.000 1.135 109 V CA -0.989 61.353 62.300 0.071 0.000 1.022 109 V CB 2.331 34.247 31.823 0.154 0.000 1.056 109 V HN 0.486 nan 8.190 nan 0.000 0.436 110 Q N 2.122 121.912 119.800 -0.016 0.000 2.394 110 Q HA 0.664 5.005 4.340 0.001 0.000 0.261 110 Q C -1.511 174.408 176.000 -0.135 0.000 1.023 110 Q CA -0.226 55.551 55.803 -0.044 0.000 0.720 110 Q CB 2.224 30.939 28.738 -0.039 0.000 1.241 110 Q HN 0.800 nan 8.270 nan 0.000 0.483 111 I N 2.080 122.540 120.570 -0.183 0.000 2.468 111 I HA 0.211 4.382 4.170 0.001 0.000 0.285 111 I C 0.017 175.992 176.117 -0.236 0.000 1.039 111 I CA -0.677 60.393 61.300 -0.383 0.000 1.074 111 I CB 1.844 39.331 38.000 -0.855 0.000 1.228 111 I HN 0.353 nan 8.210 nan 0.000 0.436 112 Q N 5.887 125.612 119.800 -0.126 0.000 2.454 112 Q HA 0.243 4.584 4.340 0.001 0.000 0.247 112 Q C -2.258 173.777 176.000 0.059 0.000 1.028 112 Q CA -1.629 54.174 55.803 -0.000 0.000 0.910 112 Q CB 0.051 28.814 28.738 0.043 0.000 1.276 112 Q HN 0.292 nan 8.270 nan 0.000 0.489 113 P HA 0.049 nan 4.420 nan 0.000 0.266 113 P C -0.545 176.735 177.300 -0.033 0.000 1.193 113 P CA 0.543 63.680 63.100 0.062 0.000 0.770 113 P CB 0.419 32.141 31.700 0.037 0.000 0.836 114 G N 0.354 109.028 108.800 -0.209 0.000 2.358 114 G HA2 0.254 4.214 3.960 0.001 0.000 0.303 114 G HA3 0.254 4.214 3.960 0.001 0.000 0.303 114 G C -1.423 173.120 174.900 -0.595 0.000 1.537 114 G CA -0.686 44.090 45.100 -0.540 0.000 0.928 114 G HN 0.338 nan 8.290 nan 0.000 0.656 115 T N 1.752 116.082 114.554 -0.373 0.000 2.738 115 T HA 0.578 4.928 4.350 0.001 0.000 0.298 115 T C -0.769 173.784 174.700 -0.246 0.000 0.962 115 T CA 0.260 62.318 62.100 -0.071 0.000 0.972 115 T CB 0.066 69.008 68.868 0.124 0.000 0.928 115 T HN 0.361 nan 8.240 nan 0.000 0.474 116 Y N 0.701 121.109 120.300 0.180 0.000 2.468 116 Y HA 0.366 4.917 4.550 0.001 0.000 0.342 116 Y C 0.309 176.300 175.900 0.152 0.000 1.021 116 Y CA -1.560 56.624 58.100 0.140 0.000 1.079 116 Y CB 1.115 39.643 38.460 0.114 0.000 1.226 116 Y HN 0.435 nan 8.280 nan 0.000 0.460 117 D N 2.221 122.806 120.400 0.308 0.000 2.374 117 D HA 0.179 4.819 4.640 0.001 0.000 0.240 117 D C -0.696 175.754 176.300 0.250 0.000 1.229 117 D CA 0.120 54.256 54.000 0.226 0.000 0.895 117 D CB 0.944 41.860 40.800 0.192 0.000 1.046 117 D HN 0.134 nan 8.370 nan 0.000 0.498 118 V N 3.937 123.992 119.914 0.235 0.000 2.406 118 V HA 0.132 4.252 4.120 0.001 0.000 0.272 118 V C -0.257 175.943 176.094 0.176 0.000 1.043 118 V CA -0.478 61.981 62.300 0.264 0.000 0.915 118 V CB -0.084 31.957 31.823 0.364 0.000 0.988 118 V HN 0.353 nan 8.190 nan 0.000 0.466 119 Y N 4.992 125.363 120.300 0.119 0.000 2.330 119 Y HA 0.557 5.108 4.550 0.001 0.000 0.336 119 Y C 0.218 176.114 175.900 -0.006 0.000 1.036 119 Y CA -0.750 57.389 58.100 0.065 0.000 1.125 119 Y CB 1.451 39.851 38.460 -0.099 0.000 1.194 119 Y HN 0.407 nan 8.280 nan 0.000 0.469 120 L N 5.143 126.425 121.223 0.099 0.000 2.265 120 L HA 0.532 4.872 4.340 0.001 0.000 0.289 120 L C -0.901 175.692 176.870 -0.460 0.000 1.033 120 L CA -0.899 53.815 54.840 -0.211 0.000 0.814 120 L CB 0.804 42.711 42.059 -0.254 0.000 1.203 120 L HN 0.343 nan 8.230 nan 0.000 0.423 121 V N 3.285 122.941 119.914 -0.430 0.000 2.459 121 V HA 0.436 4.556 4.120 0.001 0.000 0.295 121 V C -0.313 175.529 176.094 -0.421 0.000 1.029 121 V CA -0.495 61.613 62.300 -0.321 0.000 0.874 121 V CB 1.618 33.385 31.823 -0.094 0.000 0.985 121 V HN 0.336 nan 8.190 nan 0.000 0.438 122 F N 3.886 123.919 119.950 0.139 0.000 2.420 122 F HA 0.682 5.210 4.527 0.001 0.000 0.342 122 F C 0.476 176.318 175.800 0.071 0.000 1.113 122 F CA -0.666 57.390 58.000 0.092 0.000 1.059 122 F CB 1.320 40.373 39.000 0.088 0.000 1.128 122 F HN 0.215 nan 8.300 nan 0.000 0.475 123 K N 1.858 122.382 120.400 0.207 0.000 2.422 123 K HA 0.861 5.181 4.320 0.001 0.000 0.251 123 K C -0.034 176.628 176.600 0.103 0.000 0.933 123 K CA -0.743 55.616 56.287 0.119 0.000 0.798 123 K CB 2.258 34.798 32.500 0.067 0.000 1.238 123 K HN 0.861 nan 8.250 nan 0.000 0.428 124 G N -0.030 108.806 108.800 0.059 0.000 2.344 124 G HA2 0.013 3.974 3.960 0.001 0.000 0.282 124 G HA3 0.013 3.974 3.960 0.001 0.000 0.282 124 G C -1.353 173.519 174.900 -0.046 0.000 1.281 124 G CA -0.625 44.495 45.100 0.033 0.000 0.877 124 G HN 0.371 nan 8.290 nan 0.000 0.494 125 S N 1.044 116.662 115.700 -0.138 0.000 2.549 125 S HA 0.459 4.930 4.470 0.001 0.000 0.283 125 S C -0.728 173.656 174.600 -0.360 0.000 1.320 125 S CA -0.370 57.652 58.200 -0.296 0.000 1.058 125 S CB 1.153 64.027 63.200 -0.543 0.000 0.882 125 S HN 0.418 nan 8.310 nan 0.000 0.498 126 P HA 0.040 nan 4.420 nan 0.000 0.242 126 P C 0.486 177.657 177.300 -0.214 0.000 1.197 126 P CA 0.472 63.469 63.100 -0.172 0.000 0.765 126 P CB 0.162 31.809 31.700 -0.087 0.000 0.936 127 E N -0.452 119.527 120.200 -0.368 0.000 2.371 127 E HA 0.005 4.356 4.350 0.001 0.000 0.194 127 E C 0.474 177.009 176.600 -0.109 0.000 1.012 127 E CA 0.600 56.870 56.400 -0.217 0.000 0.860 127 E CB -0.263 29.372 29.700 -0.109 0.000 0.811 127 E HN 0.502 nan 8.360 nan 0.000 0.502 128 Y N -1.676 118.646 120.300 0.036 0.000 2.625 128 Y HA 0.486 5.036 4.550 0.000 0.000 0.338 128 Y C -0.479 175.458 175.900 0.061 0.000 1.123 128 Y CA -1.940 56.190 58.100 0.051 0.000 1.046 128 Y CB 0.326 38.817 38.460 0.051 0.000 1.299 128 Y HN -0.371 nan 8.280 nan 0.000 0.464 129 D N 1.184 121.762 120.400 0.298 0.000 2.382 129 D HA 0.183 4.823 4.640 0.001 0.000 0.240 129 D C 0.639 177.157 176.300 0.362 0.000 1.146 129 D CA 0.062 54.179 54.000 0.196 0.000 0.897 129 D CB 1.436 42.236 40.800 -0.001 0.000 1.197 129 D HN 0.727 nan 8.370 nan 0.000 0.432 130 L N -0.103 121.252 121.223 0.220 0.000 2.362 130 L HA 0.226 4.566 4.340 0.001 0.000 0.204 130 L C 0.842 177.827 176.870 0.191 0.000 1.060 130 L CA 0.467 55.438 54.840 0.218 0.000 0.827 130 L CB -0.006 42.128 42.059 0.125 0.000 1.027 130 L HN 0.503 nan 8.230 nan 0.000 0.474 131 M N -2.931 116.776 119.600 0.177 0.000 3.043 131 M HA 0.359 4.839 4.480 0.001 0.000 0.264 131 M C -2.177 174.129 176.300 0.009 0.000 0.969 131 M CA -0.774 54.608 55.300 0.137 0.000 0.785 131 M CB 1.587 34.196 32.600 0.015 0.000 1.634 131 M HN -0.285 nan 8.290 nan 0.000 0.560 132 N N 0.577 119.284 118.700 0.011 0.000 2.370 132 N HA 0.860 5.600 4.740 0.001 0.000 0.303 132 N C -1.564 174.042 175.510 0.160 0.000 1.103 132 N CA -0.455 52.605 53.050 0.017 0.000 0.848 132 N CB 2.580 41.076 38.487 0.014 0.000 1.235 132 N HN 0.557 nan 8.380 nan 0.000 0.496 133 V N 1.589 121.677 119.914 0.291 0.000 2.709 133 V HA 0.366 4.487 4.120 0.001 0.000 0.308 133 V C 0.597 176.870 176.094 0.298 0.000 1.062 133 V CA -0.691 61.811 62.300 0.337 0.000 0.901 133 V CB 2.148 34.129 31.823 0.263 0.000 1.003 133 V HN 0.631 nan 8.190 nan 0.000 0.425 134 N N 2.171 120.912 118.700 0.070 0.000 2.571 134 N HA 0.213 4.953 4.740 0.001 0.000 0.195 134 N C -0.267 175.282 175.510 0.064 0.000 1.040 134 N CA 0.636 53.590 53.050 -0.161 0.000 0.890 134 N CB 0.878 38.917 38.487 -0.747 0.000 1.233 134 N HN 0.787 nan 8.380 nan 0.000 0.435 135 W N -0.465 120.877 121.300 0.069 0.000 2.982 135 W HA 0.408 5.069 4.660 0.000 0.000 0.344 135 W C -1.758 174.831 176.519 0.117 0.000 1.215 135 W CA -1.031 56.312 57.345 -0.004 0.000 1.182 135 W CB -0.087 29.295 29.460 -0.130 0.000 1.437 135 W HN -0.136 nan 8.180 nan 0.000 0.570 136 F N -0.123 120.060 119.950 0.388 0.000 2.686 136 F HA 0.874 5.401 4.527 0.001 0.000 0.311 136 F C -1.767 174.122 175.800 0.148 0.000 1.128 136 F CA -1.469 56.660 58.000 0.215 0.000 0.946 136 F CB 1.290 40.239 39.000 -0.084 0.000 1.336 136 F HN 0.422 nan 8.300 nan 0.000 0.457 137 V N 1.423 121.438 119.914 0.168 0.000 3.098 137 V HA 0.616 4.737 4.120 0.001 0.000 0.294 137 V C -1.900 174.163 176.094 -0.051 0.000 1.351 137 V CA -0.948 61.378 62.300 0.043 0.000 0.999 137 V CB 2.102 33.962 31.823 0.062 0.000 1.104 137 V HN 0.775 nan 8.190 nan 0.000 0.438 138 F N 4.913 124.913 119.950 0.083 0.000 2.408 138 F HA 0.830 5.357 4.527 -0.000 0.000 0.325 138 F C 0.602 176.567 175.800 0.274 0.000 1.082 138 F CA -0.610 57.465 58.000 0.126 0.000 1.032 138 F CB 1.278 40.286 39.000 0.014 0.000 1.259 138 F HN 0.267 nan 8.300 nan 0.000 0.503 139 R N 0.822 121.637 120.500 0.526 0.000 2.686 139 R HA 0.770 5.110 4.340 0.001 0.000 0.286 139 R C -0.634 175.956 176.300 0.484 0.000 0.969 139 R CA -1.084 55.291 56.100 0.459 0.000 0.898 139 R CB 1.645 32.100 30.300 0.258 0.000 1.183 139 R HN 0.748 nan 8.270 nan 0.000 0.456 140 A N 0.000 123.003 122.820 0.306 0.000 2.254 140 A HA 0.000 4.320 4.320 0.001 0.000 0.244 140 A CA 0.000 52.136 52.037 0.165 0.000 0.836 140 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486