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 1n0t_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.701 174.700 0.001 0.000 1.109 5 T CA 0.000 62.122 62.100 0.037 0.000 1.349 5 T CB 0.000 68.886 68.868 0.030 0.000 0.612 6 V N 3.184 123.089 119.914 -0.014 0.000 2.555 6 V HA 0.281 4.400 4.120 -0.001 0.000 0.286 6 V C 0.486 176.563 176.094 -0.029 0.000 1.044 6 V CA -0.440 61.784 62.300 -0.127 0.000 1.026 6 V CB 1.273 32.825 31.823 -0.452 0.000 0.981 6 V HN 0.728 nan 8.190 nan 0.000 0.480 7 V N 6.360 126.241 119.914 -0.055 0.000 2.368 7 V HA 0.241 4.360 4.120 -0.001 0.000 0.266 7 V C 0.117 176.190 176.094 -0.035 0.000 1.045 7 V CA -0.332 61.956 62.300 -0.021 0.000 0.899 7 V CB 1.344 33.149 31.823 -0.030 0.000 1.006 7 V HN 0.610 nan 8.190 nan 0.000 0.470 8 V N 4.464 124.385 119.914 0.011 0.000 2.370 8 V HA 0.357 4.476 4.120 -0.001 0.000 0.279 8 V C 0.476 176.546 176.094 -0.039 0.000 1.029 8 V CA -0.138 62.155 62.300 -0.011 0.000 0.870 8 V CB 1.792 33.644 31.823 0.048 0.000 0.984 8 V HN 0.904 nan 8.190 nan 0.000 0.451 9 T N 3.924 118.437 114.554 -0.068 0.000 2.829 9 T HA 0.613 4.962 4.350 -0.001 0.000 0.282 9 T C -0.239 174.397 174.700 -0.107 0.000 0.990 9 T CA 0.029 62.077 62.100 -0.087 0.000 1.028 9 T CB 1.296 70.112 68.868 -0.086 0.000 0.951 9 T HN 0.917 nan 8.240 nan 0.000 0.460 10 T N 3.564 118.033 114.554 -0.141 0.000 2.647 10 T HA 0.715 5.065 4.350 -0.001 0.000 0.295 10 T C -1.671 172.905 174.700 -0.206 0.000 1.126 10 T CA -0.682 61.320 62.100 -0.164 0.000 1.040 10 T CB 1.174 69.942 68.868 -0.166 0.000 1.472 10 T HN 0.669 nan 8.240 nan 0.000 0.500 11 I N 1.405 121.843 120.570 -0.220 0.000 2.686 11 I HA 0.508 4.678 4.170 -0.001 0.000 0.295 11 I C -1.124 174.897 176.117 -0.159 0.000 1.114 11 I CA -1.265 59.892 61.300 -0.237 0.000 1.038 11 I CB 1.748 39.499 38.000 -0.416 0.000 1.238 11 I HN 0.583 nan 8.210 nan 0.000 0.420 12 L N 6.263 127.416 121.223 -0.117 0.000 2.536 12 L HA 0.250 4.589 4.340 -0.001 0.000 0.282 12 L C -0.544 176.315 176.870 -0.018 0.000 1.147 12 L CA 0.459 55.266 54.840 -0.055 0.000 0.936 12 L CB -0.276 41.769 42.059 -0.023 0.000 1.279 12 L HN 0.492 nan 8.230 nan 0.000 0.461 13 E N 1.797 122.003 120.200 0.011 0.000 2.278 13 E HA 0.324 4.674 4.350 -0.001 0.000 0.272 13 E C -1.133 175.502 176.600 0.058 0.000 0.890 13 E CA -0.421 56.023 56.400 0.074 0.000 0.770 13 E CB 1.645 31.425 29.700 0.133 0.000 1.212 13 E HN 0.311 nan 8.360 nan 0.000 0.415 14 S N 5.364 121.035 115.700 -0.048 0.000 2.545 14 S HA 0.322 4.791 4.470 -0.001 0.000 0.275 14 S C -1.955 172.180 174.600 -0.776 0.000 1.299 14 S CA -0.927 57.086 58.200 -0.311 0.000 1.048 14 S CB 1.081 64.174 63.200 -0.177 0.000 0.938 14 S HN 0.497 nan 8.310 nan 0.000 0.496 15 P HA 0.228 nan 4.420 nan 0.000 0.262 15 P C -0.212 176.589 177.300 -0.833 0.000 1.651 15 P CA -0.138 62.393 63.100 -0.948 0.000 1.119 15 P CB -0.052 31.038 31.700 -1.016 0.000 1.552 16 Y N 0.022 120.091 120.300 -0.386 0.000 2.153 16 Y HA 0.019 4.568 4.550 -0.001 0.000 0.289 16 Y C 1.418 177.161 175.900 -0.261 0.000 1.127 16 Y CA 1.011 58.980 58.100 -0.218 0.000 1.131 16 Y CB -0.199 38.209 38.460 -0.086 0.000 0.995 16 Y HN -0.240 nan 8.280 nan 0.000 0.505 17 V N 1.406 121.285 119.914 -0.058 0.000 2.612 17 V HA 0.388 4.508 4.120 -0.001 0.000 0.301 17 V C -0.670 175.389 176.094 -0.059 0.000 1.059 17 V CA -0.890 61.352 62.300 -0.096 0.000 0.886 17 V CB 1.672 33.427 31.823 -0.113 0.000 1.007 17 V HN 0.110 nan 8.190 nan 0.000 0.426 18 M N 4.540 124.129 119.600 -0.020 0.000 2.531 18 M HA 0.624 5.104 4.480 -0.001 0.000 0.286 18 M C -0.951 175.409 176.300 0.100 0.000 1.232 18 M CA -0.571 54.745 55.300 0.027 0.000 0.877 18 M CB 2.772 35.366 32.600 -0.010 0.000 1.726 18 M HN 0.379 nan 8.290 nan 0.000 0.463 19 M N 1.896 121.520 119.600 0.040 0.000 2.180 19 M HA 0.353 4.833 4.480 -0.001 0.000 0.358 19 M C -0.230 176.081 176.300 0.020 0.000 1.233 19 M CA -0.357 54.893 55.300 -0.084 0.000 1.114 19 M CB 0.831 33.183 32.600 -0.414 0.000 1.594 19 M HN 0.552 nan 8.290 nan 0.000 0.467 20 K N 1.702 122.138 120.400 0.059 0.000 2.380 20 K HA -0.029 4.290 4.320 -0.001 0.000 0.267 20 K C 0.974 177.685 176.600 0.185 0.000 0.990 20 K CA 0.046 56.404 56.287 0.118 0.000 0.946 20 K CB 0.710 33.267 32.500 0.095 0.000 0.937 20 K HN 0.561 nan 8.250 nan 0.000 0.491 21 K N 1.842 122.318 120.400 0.127 0.000 2.152 21 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 21 K C 0.838 177.460 176.600 0.036 0.000 1.048 21 K CA 1.811 58.158 56.287 0.101 0.000 0.933 21 K CB 0.054 32.590 32.500 0.061 0.000 0.721 21 K HN 0.620 nan 8.250 nan 0.000 0.447 22 N N 0.115 118.821 118.700 0.010 0.000 2.273 22 N HA -0.062 4.677 4.740 -0.001 0.000 0.231 22 N C 0.831 176.272 175.510 -0.115 0.000 1.134 22 N CA 0.080 53.086 53.050 -0.073 0.000 0.856 22 N CB -0.326 38.141 38.487 -0.034 0.000 1.068 22 N HN 0.438 nan 8.380 nan 0.000 0.510 23 H N 0.424 119.464 119.070 -0.051 0.000 2.394 23 H HA -0.062 4.493 4.556 -0.001 0.000 0.297 23 H C 1.198 176.474 175.328 -0.086 0.000 1.113 23 H CA 1.703 57.696 56.048 -0.093 0.000 1.277 23 H CB -0.349 29.327 29.762 -0.142 0.000 1.370 23 H HN 0.286 nan 8.280 nan 0.000 0.506 24 E N 0.023 119.904 120.200 -0.532 0.000 2.273 24 E HA -0.126 4.223 4.350 -0.001 0.000 0.198 24 E C 1.160 177.689 176.600 -0.118 0.000 1.002 24 E CA 1.022 57.268 56.400 -0.257 0.000 0.828 24 E CB 0.006 29.529 29.700 -0.296 0.000 0.747 24 E HN 0.607 nan 8.360 nan 0.000 0.491 25 M N 0.381 119.915 119.600 -0.109 0.000 2.431 25 M HA 0.193 4.673 4.480 -0.001 0.000 0.237 25 M C 0.125 176.400 176.300 -0.041 0.000 1.130 25 M CA 0.340 55.602 55.300 -0.063 0.000 1.002 25 M CB 0.207 32.772 32.600 -0.058 0.000 1.524 25 M HN -0.016 nan 8.290 nan 0.000 0.482 26 L N -0.274 120.926 121.223 -0.038 0.000 2.303 26 L HA 0.482 4.821 4.340 -0.001 0.000 0.266 26 L C -0.057 176.794 176.870 -0.032 0.000 1.011 26 L CA -0.754 54.069 54.840 -0.029 0.000 0.818 26 L CB 1.933 43.977 42.059 -0.026 0.000 1.326 26 L HN 0.050 nan 8.230 nan 0.000 0.435 27 E N -0.424 119.759 120.200 -0.029 0.000 2.277 27 E HA 0.517 4.867 4.350 -0.001 0.000 0.266 27 E C 0.041 176.627 176.600 -0.023 0.000 0.901 27 E CA -0.273 56.111 56.400 -0.026 0.000 0.782 27 E CB 2.072 31.762 29.700 -0.017 0.000 1.228 27 E HN 0.760 nan 8.360 nan 0.000 0.424 28 G N 2.535 111.330 108.800 -0.008 0.000 2.627 28 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.312 28 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.312 28 G C 0.692 175.630 174.900 0.064 0.000 1.299 28 G CA 0.624 45.736 45.100 0.021 0.000 0.989 28 G HN 0.655 nan 8.290 nan 0.000 0.547 29 N N 1.435 120.173 118.700 0.062 0.000 2.348 29 N HA -0.060 4.680 4.740 -0.001 0.000 0.185 29 N C 1.835 177.431 175.510 0.142 0.000 1.019 29 N CA 1.500 54.637 53.050 0.146 0.000 0.880 29 N CB -0.241 38.239 38.487 -0.012 0.000 0.965 29 N HN 0.592 nan 8.380 nan 0.000 0.437 30 E N 0.625 120.850 120.200 0.042 0.000 2.478 30 E HA -0.045 4.305 4.350 -0.001 0.000 0.198 30 E C 1.486 178.074 176.600 -0.020 0.000 1.046 30 E CA 0.212 56.628 56.400 0.027 0.000 0.870 30 E CB -0.071 29.634 29.700 0.008 0.000 0.818 30 E HN 0.443 nan 8.360 nan 0.000 0.527 31 R N -0.455 119.960 120.500 -0.141 0.000 2.236 31 R HA 0.008 4.348 4.340 -0.001 0.000 0.208 31 R C 0.167 176.215 176.300 -0.420 0.000 1.036 31 R CA 0.520 56.419 56.100 -0.335 0.000 1.001 31 R CB 0.151 30.077 30.300 -0.624 0.000 0.896 31 R HN 0.117 nan 8.270 nan 0.000 0.464 32 Y N 0.496 120.809 120.300 0.021 0.000 2.487 32 Y HA 0.305 4.854 4.550 -0.001 0.000 0.337 32 Y C 0.134 176.044 175.900 0.016 0.000 1.076 32 Y CA -1.366 56.734 58.100 -0.000 0.000 1.115 32 Y CB 1.310 39.759 38.460 -0.019 0.000 1.235 32 Y HN -0.017 nan 8.280 nan 0.000 0.468 33 E N 0.272 120.564 120.200 0.153 0.000 2.408 33 E HA 0.837 5.186 4.350 -0.001 0.000 0.275 33 E C -0.763 175.696 176.600 -0.235 0.000 0.935 33 E CA -1.195 55.251 56.400 0.077 0.000 0.775 33 E CB 2.653 32.482 29.700 0.216 0.000 1.277 33 E HN 0.918 nan 8.360 nan 0.000 0.455 34 G N 0.287 108.677 108.800 -0.684 0.000 2.359 34 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.314 34 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.314 34 G C -0.631 173.497 174.900 -1.287 0.000 1.364 34 G CA -0.326 43.887 45.100 -1.479 0.000 0.978 34 G HN 0.615 nan 8.290 nan 0.000 0.615 35 Y N -0.008 119.412 120.300 -1.466 0.000 2.081 35 Y HA -0.165 4.385 4.550 -0.001 0.000 0.280 35 Y C 2.970 178.752 175.900 -0.196 0.000 1.163 35 Y CA 3.136 60.873 58.100 -0.605 0.000 1.135 35 Y CB -0.435 37.925 38.460 -0.166 0.000 0.970 35 Y HN 0.555 nan 8.280 nan 0.000 0.498 36 C N -0.923 118.451 119.300 0.123 0.000 2.448 36 C HA -0.061 4.399 4.460 -0.001 0.000 0.280 36 C C 2.756 177.694 174.990 -0.087 0.000 1.398 36 C CA 0.805 59.855 59.018 0.053 0.000 1.774 36 C CB -1.181 26.638 27.740 0.131 0.000 1.888 36 C HN 0.513 nan 8.230 nan 0.000 0.519 37 V N 1.013 120.862 119.914 -0.107 0.000 2.379 37 V HA -0.145 3.974 4.120 -0.001 0.000 0.245 37 V C 2.056 178.144 176.094 -0.011 0.000 1.044 37 V CA 2.036 64.315 62.300 -0.035 0.000 1.036 37 V CB -0.556 31.265 31.823 -0.004 0.000 0.664 37 V HN 0.451 nan 8.190 nan 0.000 0.453 38 D N -0.033 120.342 120.400 -0.041 0.000 2.123 38 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 38 D C 1.943 178.186 176.300 -0.096 0.000 0.976 38 D CA 0.907 54.910 54.000 0.005 0.000 0.831 38 D CB -0.253 40.610 40.800 0.104 0.000 0.974 38 D HN 0.315 nan 8.370 nan 0.000 0.469 39 L N 1.054 122.143 121.223 -0.224 0.000 2.046 39 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 39 L C 2.087 178.832 176.870 -0.208 0.000 1.077 39 L CA 1.627 56.306 54.840 -0.268 0.000 0.747 39 L CB -0.825 40.990 42.059 -0.407 0.000 0.896 39 L HN -0.031 nan 8.230 nan 0.000 0.432 40 A N -0.455 122.248 122.820 -0.196 0.000 1.877 40 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 40 A C 2.472 179.838 177.584 -0.363 0.000 1.186 40 A CA 1.925 53.795 52.037 -0.280 0.000 0.620 40 A CB -1.222 17.630 19.000 -0.247 0.000 0.822 40 A HN 0.571 nan 8.150 nan 0.000 0.443 41 A N -0.572 122.159 122.820 -0.148 0.000 1.908 41 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 41 A C 1.989 179.518 177.584 -0.093 0.000 1.181 41 A CA 1.795 53.816 52.037 -0.027 0.000 0.627 41 A CB -0.438 18.619 19.000 0.095 0.000 0.818 41 A HN 0.472 nan 8.150 nan 0.000 0.445 42 E N -0.073 120.081 120.200 -0.076 0.000 2.051 42 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 42 E C 2.108 178.705 176.600 -0.006 0.000 0.991 42 E CA 0.947 57.343 56.400 -0.006 0.000 0.799 42 E CB -0.396 29.311 29.700 0.012 0.000 0.748 42 E HN 0.544 nan 8.360 nan 0.000 0.449 43 I N 1.145 121.649 120.570 -0.109 0.000 2.163 43 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 43 I C 2.433 178.353 176.117 -0.329 0.000 1.085 43 I CA 1.260 62.482 61.300 -0.129 0.000 1.347 43 I CB -1.422 36.513 38.000 -0.109 0.000 1.044 43 I HN -0.034 nan 8.210 nan 0.000 0.408 44 A N 0.530 122.999 122.820 -0.584 0.000 1.933 44 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 44 A C 2.471 179.655 177.584 -0.666 0.000 1.175 44 A CA 1.926 53.269 52.037 -1.157 0.000 0.628 44 A CB -0.559 17.935 19.000 -0.843 0.000 0.814 44 A HN 0.409 nan 8.150 nan 0.000 0.444 45 K N -1.209 118.990 120.400 -0.336 0.000 2.002 45 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 45 K C 2.005 178.446 176.600 -0.264 0.000 1.048 45 K CA 1.545 57.680 56.287 -0.253 0.000 0.930 45 K CB -0.364 32.005 32.500 -0.219 0.000 0.714 45 K HN 0.630 nan 8.250 nan 0.000 0.438 46 H N -0.498 118.466 119.070 -0.177 0.000 2.421 46 H HA -0.088 4.467 4.556 -0.001 0.000 0.298 46 H C 2.158 177.415 175.328 -0.119 0.000 1.087 46 H CA 1.460 57.436 56.048 -0.119 0.000 1.330 46 H CB 0.015 29.723 29.762 -0.089 0.000 1.388 46 H HN 0.353 nan 8.280 nan 0.000 0.526 47 C N -0.524 118.722 119.300 -0.091 0.000 2.533 47 C HA 0.239 4.698 4.460 -0.001 0.000 0.272 47 C C 1.509 176.463 174.990 -0.059 0.000 1.371 47 C CA 0.664 59.653 59.018 -0.049 0.000 1.758 47 C CB -0.384 27.370 27.740 0.023 0.000 1.972 47 C HN 0.798 nan 8.230 nan 0.000 0.522 48 G N 1.574 110.251 108.800 -0.204 0.000 2.401 48 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.283 48 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.283 48 G C -0.377 174.541 174.900 0.029 0.000 1.117 48 G CA 0.260 45.305 45.100 -0.093 0.000 1.051 48 G HN 0.826 nan 8.290 nan 0.000 0.510 49 F N -1.995 117.984 119.950 0.049 0.000 2.631 49 F HA 0.840 5.366 4.527 -0.001 0.000 0.308 49 F C -0.224 175.658 175.800 0.137 0.000 1.097 49 F CA -1.880 56.160 58.000 0.068 0.000 0.952 49 F CB 1.256 40.287 39.000 0.051 0.000 1.307 49 F HN 0.038 nan 8.300 nan 0.000 0.450 50 K N 1.781 122.456 120.400 0.458 0.000 2.118 50 K HA 0.513 4.832 4.320 -0.001 0.000 0.267 50 K C -1.542 175.356 176.600 0.496 0.000 0.991 50 K CA -0.744 55.755 56.287 0.354 0.000 0.916 50 K CB 1.420 34.010 32.500 0.150 0.000 1.041 50 K HN 0.736 nan 8.250 nan 0.000 0.455 51 Y N -1.186 119.242 120.300 0.213 0.000 2.644 51 Y HA 0.661 5.210 4.550 -0.001 0.000 0.338 51 Y C -1.294 174.659 175.900 0.088 0.000 1.119 51 Y CA -1.655 56.541 58.100 0.160 0.000 1.060 51 Y CB 1.236 39.852 38.460 0.260 0.000 1.294 51 Y HN 0.333 nan 8.280 nan 0.000 0.472 52 K N 1.818 122.289 120.400 0.119 0.000 2.507 52 K HA 0.555 4.874 4.320 -0.001 0.000 0.252 52 K C -2.065 174.602 176.600 0.112 0.000 0.943 52 K CA -0.522 55.781 56.287 0.026 0.000 0.808 52 K CB 1.168 33.679 32.500 0.018 0.000 1.142 52 K HN 0.870 nan 8.250 nan 0.000 0.426 53 L N 4.107 125.389 121.223 0.099 0.000 2.319 53 L HA 0.421 4.761 4.340 -0.001 0.000 0.280 53 L C 0.020 176.871 176.870 -0.032 0.000 1.099 53 L CA -0.348 54.518 54.840 0.043 0.000 0.828 53 L CB 1.187 43.235 42.059 -0.018 0.000 1.150 53 L HN 0.850 nan 8.230 nan 0.000 0.442 54 T N 0.907 115.418 114.554 -0.073 0.000 2.861 54 T HA 0.560 4.910 4.350 -0.001 0.000 0.287 54 T C -0.354 174.271 174.700 -0.125 0.000 1.003 54 T CA -0.880 61.180 62.100 -0.067 0.000 0.977 54 T CB 1.737 70.588 68.868 -0.028 0.000 0.996 54 T HN 0.126 nan 8.240 nan 0.000 0.448 55 I N 3.216 123.718 120.570 -0.114 0.000 2.416 55 I HA 0.197 4.367 4.170 -0.001 0.000 0.288 55 I C 1.061 177.126 176.117 -0.087 0.000 1.051 55 I CA -1.144 60.079 61.300 -0.128 0.000 1.375 55 I CB 1.042 38.991 38.000 -0.085 0.000 1.407 55 I HN 0.647 nan 8.210 nan 0.000 0.516 56 V N 7.888 127.736 119.914 -0.110 0.000 2.584 56 V HA 0.031 4.150 4.120 -0.001 0.000 0.303 56 V C 1.659 177.718 176.094 -0.058 0.000 1.035 56 V CA 0.952 63.198 62.300 -0.089 0.000 1.172 56 V CB 0.788 32.534 31.823 -0.129 0.000 0.896 56 V HN 1.047 nan 8.190 nan 0.000 0.486 57 G N 5.407 114.189 108.800 -0.031 0.000 2.586 57 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.218 57 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.218 57 G C 0.863 175.756 174.900 -0.011 0.000 1.216 57 G CA 1.067 46.160 45.100 -0.013 0.000 0.786 57 G HN 1.033 nan 8.290 nan 0.000 0.583 58 D N -0.098 120.298 120.400 -0.006 0.000 2.336 58 D HA 0.239 4.878 4.640 -0.001 0.000 0.229 58 D C 1.670 177.961 176.300 -0.014 0.000 1.061 58 D CA 0.554 54.555 54.000 0.001 0.000 0.875 58 D CB -0.822 39.990 40.800 0.021 0.000 0.904 58 D HN 0.630 nan 8.370 nan 0.000 0.525 59 G N 0.311 109.083 108.800 -0.046 0.000 2.283 59 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.280 59 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.280 59 G C 0.099 174.942 174.900 -0.094 0.000 1.029 59 G CA 0.367 45.420 45.100 -0.078 0.000 0.840 59 G HN 0.357 nan 8.290 nan 0.000 0.505 60 K N -1.749 118.598 120.400 -0.090 0.000 2.238 60 K HA 0.585 4.904 4.320 -0.001 0.000 0.239 60 K C 0.679 177.189 176.600 -0.149 0.000 0.987 60 K CA -0.947 55.317 56.287 -0.037 0.000 0.857 60 K CB 1.012 33.545 32.500 0.055 0.000 1.154 60 K HN 0.043 nan 8.250 nan 0.000 0.439 61 Y N -0.044 120.274 120.300 0.030 0.000 2.205 61 Y HA 0.163 4.712 4.550 -0.002 0.000 0.292 61 Y C 1.121 177.064 175.900 0.071 0.000 1.119 61 Y CA 1.023 59.138 58.100 0.024 0.000 1.117 61 Y CB 0.547 39.012 38.460 0.009 0.000 1.037 61 Y HN 0.791 nan 8.280 nan 0.000 0.510 62 G N -0.493 108.477 108.800 0.283 0.000 1.956 62 G HA2 0.490 4.449 3.960 -0.001 0.000 0.189 62 G HA3 0.490 4.449 3.960 -0.001 0.000 0.189 62 G C -1.713 173.445 174.900 0.430 0.000 1.568 62 G CA -0.342 44.951 45.100 0.322 0.000 1.002 62 G HN 0.410 nan 8.290 nan 0.000 0.653 63 A N 2.487 125.524 122.820 0.361 0.000 2.539 63 A HA 0.934 5.253 4.320 -0.001 0.000 0.296 63 A C -0.310 177.147 177.584 -0.212 0.000 1.073 63 A CA -0.871 51.240 52.037 0.123 0.000 0.700 63 A CB 1.846 20.879 19.000 0.056 0.000 1.296 63 A HN 0.885 nan 8.150 nan 0.000 0.405 64 R N 1.633 121.682 120.500 -0.751 0.000 2.255 64 R HA 0.208 4.548 4.340 -0.001 0.000 0.326 64 R C -0.985 175.053 176.300 -0.438 0.000 0.986 64 R CA -0.493 55.033 56.100 -0.957 0.000 0.847 64 R CB 0.722 30.055 30.300 -1.611 0.000 1.111 64 R HN 0.872 nan 8.270 nan 0.000 0.452 65 D N 3.585 123.823 120.400 -0.271 0.000 2.434 65 D HA -0.034 4.605 4.640 -0.001 0.000 0.252 65 D C 0.730 176.938 176.300 -0.152 0.000 1.185 65 D CA 0.245 54.153 54.000 -0.154 0.000 0.886 65 D CB 1.356 42.101 40.800 -0.091 0.000 1.148 65 D HN 0.703 nan 8.370 nan 0.000 0.483 66 A N 4.423 127.171 122.820 -0.120 0.000 2.131 66 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 66 A C 1.510 179.053 177.584 -0.069 0.000 1.158 66 A CA 1.201 53.180 52.037 -0.096 0.000 0.665 66 A CB 0.105 19.063 19.000 -0.071 0.000 0.795 66 A HN 0.632 nan 8.150 nan 0.000 0.460 67 D N -1.309 119.054 120.400 -0.061 0.000 2.652 67 D HA -0.051 4.589 4.640 -0.001 0.000 0.261 67 D C 2.234 178.509 176.300 -0.042 0.000 1.024 67 D CA 1.915 55.889 54.000 -0.043 0.000 0.958 67 D CB -0.663 40.117 40.800 -0.034 0.000 1.113 67 D HN 0.549 nan 8.370 nan 0.000 0.471 68 T N -0.977 113.549 114.554 -0.046 0.000 3.023 68 T HA 0.010 4.360 4.350 -0.001 0.000 0.266 68 T C 1.030 175.705 174.700 -0.043 0.000 1.093 68 T CA 0.473 62.550 62.100 -0.039 0.000 1.129 68 T CB 0.099 68.946 68.868 -0.035 0.000 0.899 68 T HN 0.068 nan 8.240 nan 0.000 0.491 69 K N 0.378 120.733 120.400 -0.076 0.000 3.209 69 K HA -0.124 4.196 4.320 -0.001 0.000 0.289 69 K C -0.517 176.036 176.600 -0.077 0.000 1.191 69 K CA 0.481 56.706 56.287 -0.103 0.000 0.851 69 K CB -1.929 30.544 32.500 -0.045 0.000 1.242 69 K HN 0.569 nan 8.250 nan 0.000 0.480 70 I N 0.496 121.036 120.570 -0.050 0.000 2.396 70 I HA 0.173 4.343 4.170 -0.001 0.000 0.292 70 I C 0.535 176.699 176.117 0.077 0.000 0.999 70 I CA -0.609 60.741 61.300 0.084 0.000 1.310 70 I CB 0.549 38.576 38.000 0.044 0.000 1.404 70 I HN -0.009 nan 8.210 nan 0.000 0.496 71 W N 6.081 127.544 121.300 0.272 0.000 2.316 71 W HA 0.201 4.862 4.660 0.001 0.000 0.311 71 W C 0.497 177.127 176.519 0.185 0.000 1.217 71 W CA -0.130 57.308 57.345 0.155 0.000 1.199 71 W CB 0.638 30.104 29.460 0.010 0.000 1.202 71 W HN 0.522 nan 8.180 nan 0.000 0.528 72 N N 1.780 120.682 118.700 0.337 0.000 2.643 72 N HA 0.762 5.502 4.740 -0.001 0.000 0.305 72 N C 0.659 176.291 175.510 0.203 0.000 1.283 72 N CA 0.124 53.311 53.050 0.228 0.000 0.946 72 N CB -0.102 38.468 38.487 0.137 0.000 1.149 72 N HN 0.683 nan 8.380 nan 0.000 0.600 73 G N -0.633 108.238 108.800 0.118 0.000 2.598 73 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.269 73 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.269 73 G C 0.714 175.624 174.900 0.018 0.000 1.289 73 G CA 0.642 45.774 45.100 0.053 0.000 0.926 73 G HN 0.678 nan 8.290 nan 0.000 0.567 74 M N -0.614 118.963 119.600 -0.038 0.000 2.159 74 M HA -0.100 4.380 4.480 -0.001 0.000 0.263 74 M C 2.771 179.017 176.300 -0.090 0.000 1.063 74 M CA 1.961 57.218 55.300 -0.072 0.000 1.110 74 M CB -0.516 32.025 32.600 -0.097 0.000 1.374 74 M HN 0.372 nan 8.290 nan 0.000 0.411 75 V N 0.175 120.045 119.914 -0.073 0.000 2.295 75 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 75 V C 2.593 178.524 176.094 -0.271 0.000 1.049 75 V CA 2.227 64.393 62.300 -0.224 0.000 1.024 75 V CB -1.661 30.009 31.823 -0.256 0.000 0.648 75 V HN 0.618 nan 8.190 nan 0.000 0.447 76 G N -0.687 108.075 108.800 -0.062 0.000 2.440 76 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 76 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 76 G C 1.452 176.290 174.900 -0.103 0.000 1.154 76 G CA 0.824 45.893 45.100 -0.052 0.000 0.767 76 G HN 0.565 nan 8.290 nan 0.000 0.552 77 E N -0.182 120.001 120.200 -0.029 0.000 2.265 77 E HA -0.034 4.315 4.350 -0.001 0.000 0.196 77 E C 2.477 179.019 176.600 -0.096 0.000 0.996 77 E CA 0.358 56.747 56.400 -0.018 0.000 0.832 77 E CB -0.082 29.602 29.700 -0.026 0.000 0.756 77 E HN 0.445 nan 8.360 nan 0.000 0.491 78 L N 0.138 121.245 121.223 -0.193 0.000 2.102 78 L HA -0.084 4.256 4.340 -0.001 0.000 0.202 78 L C 2.592 179.294 176.870 -0.280 0.000 1.076 78 L CA 0.592 55.296 54.840 -0.226 0.000 0.761 78 L CB -0.434 41.463 42.059 -0.270 0.000 0.921 78 L HN 0.100 nan 8.230 nan 0.000 0.444 79 V N -3.921 115.718 119.914 -0.459 0.000 2.913 79 V HA -0.204 3.915 4.120 -0.001 0.000 0.260 79 V C 1.573 177.421 176.094 -0.410 0.000 1.098 79 V CA 1.195 63.186 62.300 -0.516 0.000 1.121 79 V CB -1.039 30.346 31.823 -0.730 0.000 0.714 79 V HN 0.329 nan 8.190 nan 0.000 0.487 80 Y N 1.732 122.007 120.300 -0.042 0.000 2.485 80 Y HA 0.635 5.184 4.550 -0.001 0.000 0.260 80 Y C 1.945 177.829 175.900 -0.028 0.000 1.173 80 Y CA -0.923 57.167 58.100 -0.017 0.000 1.252 80 Y CB -0.218 38.246 38.460 0.006 0.000 1.123 80 Y HN 0.401 nan 8.280 nan 0.000 0.524 81 G N 0.736 109.555 108.800 0.032 0.000 2.198 81 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.257 81 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.257 81 G C 1.158 176.062 174.900 0.007 0.000 1.042 81 G CA 0.695 45.798 45.100 0.004 0.000 0.791 81 G HN 0.449 nan 8.290 nan 0.000 0.502 82 K N -0.683 119.722 120.400 0.009 0.000 2.334 82 K HA 0.593 4.913 4.320 -0.001 0.000 0.195 82 K C 1.208 177.795 176.600 -0.023 0.000 1.045 82 K CA 1.075 57.365 56.287 0.005 0.000 1.004 82 K CB 0.179 32.694 32.500 0.026 0.000 0.837 82 K HN 0.822 nan 8.250 nan 0.000 0.510 83 A N 0.099 122.890 122.820 -0.047 0.000 2.498 83 A HA 0.334 4.653 4.320 -0.001 0.000 0.298 83 A C -0.812 176.718 177.584 -0.090 0.000 1.075 83 A CA -0.739 51.259 52.037 -0.065 0.000 0.714 83 A CB 1.270 20.228 19.000 -0.071 0.000 1.299 83 A HN 0.060 nan 8.150 nan 0.000 0.407 84 D N -0.022 120.318 120.400 -0.101 0.000 2.327 84 D HA 0.193 4.832 4.640 -0.001 0.000 0.205 84 D C 0.100 176.313 176.300 -0.146 0.000 0.989 84 D CA 1.182 55.105 54.000 -0.129 0.000 0.873 84 D CB 0.766 41.475 40.800 -0.153 0.000 0.955 84 D HN 0.485 nan 8.370 nan 0.000 0.515 85 I N -0.282 120.209 120.570 -0.133 0.000 2.842 85 I HA 0.427 4.597 4.170 -0.001 0.000 0.297 85 I C -2.063 173.996 176.117 -0.097 0.000 1.380 85 I CA -0.805 60.421 61.300 -0.124 0.000 1.018 85 I CB 2.129 40.050 38.000 -0.132 0.000 1.311 85 I HN -0.209 nan 8.210 nan 0.000 0.439 86 A N 7.980 130.750 122.820 -0.084 0.000 2.287 86 A HA 0.777 5.097 4.320 -0.001 0.000 0.317 86 A C -0.997 176.581 177.584 -0.010 0.000 1.220 86 A CA -0.452 51.549 52.037 -0.059 0.000 0.835 86 A CB 0.683 19.644 19.000 -0.065 0.000 1.180 86 A HN 0.574 nan 8.150 nan 0.000 0.500 87 I N 2.646 123.200 120.570 -0.027 0.000 2.464 87 I HA 0.585 4.754 4.170 -0.001 0.000 0.277 87 I C 0.225 176.336 176.117 -0.009 0.000 1.040 87 I CA 0.075 61.359 61.300 -0.026 0.000 1.153 87 I CB 1.069 39.015 38.000 -0.091 0.000 1.274 87 I HN 0.788 nan 8.210 nan 0.000 0.469 88 A N 7.661 130.531 122.820 0.084 0.000 2.564 88 A HA 0.699 5.018 4.320 -0.001 0.000 0.291 88 A C -2.767 174.856 177.584 0.066 0.000 1.102 88 A CA -0.953 51.106 52.037 0.036 0.000 0.660 88 A CB 1.382 20.347 19.000 -0.057 0.000 1.283 88 A HN 0.342 nan 8.150 nan 0.000 0.430 89 P HA 0.234 nan 4.420 nan 0.000 0.231 89 P C -0.742 176.053 177.300 -0.841 0.000 1.756 89 P CA 0.223 62.663 63.100 -1.101 0.000 0.990 89 P CB -0.453 30.207 31.700 -1.733 0.000 1.973 90 L N 1.946 123.016 121.223 -0.254 0.000 2.255 90 L HA 0.317 4.656 4.340 -0.001 0.000 0.289 90 L C 0.099 176.959 176.870 -0.016 0.000 1.046 90 L CA 0.066 54.914 54.840 0.014 0.000 0.816 90 L CB 0.707 42.916 42.059 0.251 0.000 1.197 90 L HN -0.063 nan 8.230 nan 0.000 0.427 91 T N 6.328 120.866 114.554 -0.027 0.000 2.916 91 T HA 0.282 4.632 4.350 -0.001 0.000 0.303 91 T C 0.543 175.049 174.700 -0.323 0.000 1.025 91 T CA 0.139 62.203 62.100 -0.059 0.000 1.142 91 T CB 0.014 68.860 68.868 -0.037 0.000 0.947 91 T HN 0.413 nan 8.240 nan 0.000 0.544 92 I N 4.455 124.679 120.570 -0.577 0.000 2.421 92 I HA 0.212 4.382 4.170 -0.001 0.000 0.291 92 I C 1.099 176.978 176.117 -0.398 0.000 1.089 92 I CA -0.105 60.609 61.300 -0.975 0.000 1.354 92 I CB 0.073 37.584 38.000 -0.815 0.000 1.413 92 I HN 0.712 nan 8.210 nan 0.000 0.513 93 T N 2.655 117.098 114.554 -0.185 0.000 2.906 93 T HA 0.338 4.688 4.350 -0.001 0.000 0.295 93 T C 0.542 175.291 174.700 0.082 0.000 1.075 93 T CA -0.894 61.197 62.100 -0.016 0.000 1.005 93 T CB 1.891 70.784 68.868 0.043 0.000 1.136 93 T HN 0.353 nan 8.240 nan 0.000 0.498 94 L N 2.568 123.829 121.223 0.064 0.000 1.971 94 L HA -0.070 4.270 4.340 -0.001 0.000 0.215 94 L C 2.733 179.682 176.870 0.132 0.000 1.072 94 L CA 2.757 57.646 54.840 0.083 0.000 0.758 94 L CB -1.082 41.010 42.059 0.055 0.000 0.889 94 L HN 0.800 nan 8.230 nan 0.000 0.433 95 V N -2.203 117.811 119.914 0.165 0.000 2.392 95 V HA -0.261 3.858 4.120 -0.001 0.000 0.249 95 V C 2.563 178.856 176.094 0.333 0.000 1.059 95 V CA 2.070 64.526 62.300 0.260 0.000 1.051 95 V CB -1.110 30.884 31.823 0.284 0.000 0.658 95 V HN 0.512 nan 8.190 nan 0.000 0.455 96 R N 0.351 121.016 120.500 0.275 0.000 2.093 96 R HA -0.045 4.294 4.340 -0.001 0.000 0.224 96 R C 2.386 178.700 176.300 0.023 0.000 1.101 96 R CA 1.395 57.550 56.100 0.092 0.000 0.979 96 R CB -0.326 30.144 30.300 0.284 0.000 0.877 96 R HN 0.605 nan 8.270 nan 0.000 0.441 97 E N 1.320 121.638 120.200 0.196 0.000 2.338 97 E HA -0.159 4.190 4.350 -0.001 0.000 0.197 97 E C 1.155 177.770 176.600 0.025 0.000 1.007 97 E CA 1.070 57.558 56.400 0.146 0.000 0.849 97 E CB 0.155 29.980 29.700 0.208 0.000 0.774 97 E HN 0.331 nan 8.360 nan 0.000 0.506 98 E N -0.784 119.437 120.200 0.035 0.000 2.285 98 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 98 E C 1.741 178.319 176.600 -0.037 0.000 0.997 98 E CA 1.183 57.598 56.400 0.026 0.000 0.845 98 E CB 0.402 30.155 29.700 0.088 0.000 0.782 98 E HN 0.370 nan 8.360 nan 0.000 0.491 99 V N -1.407 118.420 119.914 -0.145 0.000 3.635 99 V HA 0.271 4.391 4.120 -0.001 0.000 0.266 99 V C 0.807 176.698 176.094 -0.339 0.000 1.316 99 V CA -0.251 61.895 62.300 -0.256 0.000 1.060 99 V CB -0.335 31.223 31.823 -0.441 0.000 0.820 99 V HN 0.117 nan 8.190 nan 0.000 0.447 100 I N -3.082 117.267 120.570 -0.368 0.000 3.264 100 I HA 0.735 4.905 4.170 -0.001 0.000 0.315 100 I C -1.594 174.303 176.117 -0.368 0.000 1.154 100 I CA -0.852 60.203 61.300 -0.408 0.000 0.962 100 I CB 2.186 39.846 38.000 -0.568 0.000 1.265 100 I HN -0.203 nan 8.210 nan 0.000 0.463 101 D N 1.614 121.801 120.400 -0.354 0.000 2.185 101 D HA 0.538 5.178 4.640 -0.001 0.000 0.247 101 D C -1.424 174.689 176.300 -0.312 0.000 1.027 101 D CA 0.182 54.043 54.000 -0.232 0.000 0.861 101 D CB 2.187 42.913 40.800 -0.123 0.000 1.202 101 D HN 0.341 nan 8.370 nan 0.000 0.453 102 F N 0.579 120.513 119.950 -0.027 0.000 2.495 102 F HA 0.207 4.733 4.527 -0.001 0.000 0.327 102 F C 1.183 176.992 175.800 0.016 0.000 1.103 102 F CA -0.806 57.194 58.000 -0.001 0.000 0.949 102 F CB 1.630 40.629 39.000 -0.002 0.000 1.142 102 F HN 0.170 nan 8.300 nan 0.000 0.457 103 S N 2.440 118.307 115.700 0.279 0.000 2.634 103 S HA 0.371 4.840 4.470 -0.001 0.000 0.261 103 S C -0.115 174.583 174.600 0.164 0.000 1.271 103 S CA -1.066 57.243 58.200 0.181 0.000 0.985 103 S CB 0.676 63.988 63.200 0.187 0.000 0.968 103 S HN 0.374 nan 8.310 nan 0.000 0.568 104 K N 1.302 121.767 120.400 0.108 0.000 2.319 104 K HA 0.295 4.614 4.320 -0.001 0.000 0.265 104 K C -2.567 174.075 176.600 0.071 0.000 1.000 104 K CA -1.913 54.412 56.287 0.062 0.000 0.943 104 K CB -0.662 31.863 32.500 0.042 0.000 0.950 104 K HN 0.455 nan 8.250 nan 0.000 0.485 105 P HA -0.086 nan 4.420 nan 0.000 0.261 105 P C 0.156 177.470 177.300 0.023 0.000 1.173 105 P CA 0.369 63.419 63.100 -0.082 0.000 0.760 105 P CB 0.008 31.614 31.700 -0.157 0.000 0.783 106 F N 1.808 121.802 119.950 0.074 0.000 2.731 106 F HA 0.492 5.018 4.527 -0.001 0.000 0.298 106 F C 0.402 176.272 175.800 0.117 0.000 1.106 106 F CA -0.205 57.865 58.000 0.118 0.000 1.329 106 F CB 0.143 39.255 39.000 0.187 0.000 1.100 106 F HN 0.127 nan 8.300 nan 0.000 0.592 107 M N 0.666 120.089 119.600 -0.296 0.000 2.365 107 M HA 0.478 4.957 4.480 -0.001 0.000 0.287 107 M C -1.545 174.474 176.300 -0.470 0.000 1.154 107 M CA -0.284 54.849 55.300 -0.279 0.000 0.941 107 M CB 2.044 34.509 32.600 -0.224 0.000 1.704 107 M HN -0.089 nan 8.290 nan 0.000 0.479 108 S N 4.989 120.469 115.700 -0.366 0.000 2.608 108 S HA 0.907 5.376 4.470 -0.001 0.000 0.291 108 S C -0.975 173.364 174.600 -0.434 0.000 1.146 108 S CA -0.791 57.182 58.200 -0.377 0.000 1.043 108 S CB 1.529 64.585 63.200 -0.240 0.000 1.037 108 S HN 0.606 nan 8.310 nan 0.000 0.520 109 L N -0.986 119.979 121.223 -0.430 0.000 2.963 109 L HA 1.038 5.377 4.340 -0.001 0.000 0.273 109 L C -0.413 176.274 176.870 -0.304 0.000 1.078 109 L CA -0.755 53.859 54.840 -0.377 0.000 0.970 109 L CB 0.833 42.589 42.059 -0.505 0.000 1.564 109 L HN 0.831 nan 8.230 nan 0.000 0.381 110 G N -0.435 108.211 108.800 -0.257 0.000 2.506 110 G HA2 0.518 4.477 3.960 -0.001 0.000 0.292 110 G HA3 0.518 4.477 3.960 -0.001 0.000 0.292 110 G C -1.498 173.249 174.900 -0.255 0.000 1.425 110 G CA -0.830 44.106 45.100 -0.273 0.000 0.788 110 G HN 0.665 nan 8.290 nan 0.000 0.490 111 I N 1.791 122.152 120.570 -0.349 0.000 2.618 111 I HA 0.321 4.490 4.170 -0.001 0.000 0.284 111 I C 0.908 176.896 176.117 -0.216 0.000 1.146 111 I CA 0.394 61.506 61.300 -0.313 0.000 1.425 111 I CB 0.934 38.628 38.000 -0.510 0.000 1.383 111 I HN 0.606 nan 8.210 nan 0.000 0.562 112 S N 6.622 122.243 115.700 -0.132 0.000 2.661 112 S HA 0.705 5.175 4.470 -0.001 0.000 0.285 112 S C -0.731 173.837 174.600 -0.053 0.000 1.138 112 S CA -0.979 57.175 58.200 -0.077 0.000 0.855 112 S CB 1.914 65.086 63.200 -0.048 0.000 1.136 112 S HN 0.404 nan 8.310 nan 0.000 0.484 113 I N 1.596 122.150 120.570 -0.026 0.000 2.354 113 I HA 0.388 4.558 4.170 -0.001 0.000 0.292 113 I C -0.313 175.809 176.117 0.010 0.000 0.989 113 I CA -0.473 60.814 61.300 -0.022 0.000 1.188 113 I CB 1.661 39.644 38.000 -0.029 0.000 1.342 113 I HN 0.622 nan 8.210 nan 0.000 0.457 114 M N 8.671 128.292 119.600 0.035 0.000 2.149 114 M HA 0.601 5.081 4.480 -0.001 0.000 0.342 114 M C -1.074 175.280 176.300 0.089 0.000 1.068 114 M CA -0.516 54.839 55.300 0.093 0.000 0.991 114 M CB 1.192 33.901 32.600 0.182 0.000 1.596 114 M HN 0.605 nan 8.290 nan 0.000 0.439 115 I N 1.133 121.745 120.570 0.071 0.000 3.002 115 I HA 0.594 4.764 4.170 -0.001 0.000 0.310 115 I C -1.059 175.102 176.117 0.073 0.000 1.087 115 I CA -1.123 60.214 61.300 0.062 0.000 1.017 115 I CB 1.959 39.978 38.000 0.032 0.000 1.226 115 I HN 0.689 nan 8.210 nan 0.000 0.443 116 K N 3.234 123.679 120.400 0.074 0.000 2.276 116 K HA 0.283 4.603 4.320 -0.001 0.000 0.283 116 K C -0.486 176.144 176.600 0.050 0.000 1.044 116 K CA -0.463 55.865 56.287 0.067 0.000 0.944 116 K CB 0.779 33.322 32.500 0.072 0.000 1.012 116 K HN 0.590 nan 8.250 nan 0.000 0.472 117 K N 2.351 122.777 120.400 0.043 0.000 2.504 117 K HA -0.065 4.254 4.320 -0.001 0.000 0.278 117 K C 0.802 177.420 176.600 0.030 0.000 1.025 117 K CA 1.194 57.502 56.287 0.035 0.000 1.093 117 K CB 0.240 32.759 32.500 0.032 0.000 0.873 117 K HN 0.996 nan 8.250 nan 0.000 0.483 118 G N 2.148 110.963 108.800 0.026 0.000 2.352 118 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.204 118 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.204 118 G C 0.179 175.092 174.900 0.021 0.000 1.004 118 G CA -0.292 44.821 45.100 0.022 0.000 0.648 118 G HN 0.569 nan 8.290 nan 0.000 0.491 119 T N 4.466 119.035 114.554 0.025 0.000 2.871 119 T HA 0.423 4.772 4.350 -0.001 0.000 0.296 119 T C -1.534 173.173 174.700 0.011 0.000 0.998 119 T CA 0.480 62.593 62.100 0.022 0.000 1.162 119 T CB 1.498 70.382 68.868 0.026 0.000 0.947 119 T HN 0.266 nan 8.240 nan 0.000 0.536 120 P HA 0.257 nan 4.420 nan 0.000 0.225 120 P C -0.851 176.442 177.300 -0.011 0.000 1.768 120 P CA -0.028 63.072 63.100 -0.001 0.000 0.943 120 P CB -0.234 31.466 31.700 0.001 0.000 1.936 121 I N 1.097 121.659 120.570 -0.014 0.000 2.569 121 I HA 0.226 4.396 4.170 -0.001 0.000 0.290 121 I C 0.850 176.953 176.117 -0.024 0.000 1.088 121 I CA -0.607 60.675 61.300 -0.031 0.000 1.047 121 I CB 2.392 40.363 38.000 -0.047 0.000 1.237 121 I HN 0.040 nan 8.210 nan 0.000 0.421 122 E N 2.928 123.111 120.200 -0.027 0.000 2.572 122 E HA 0.150 4.500 4.350 -0.001 0.000 0.220 122 E C -0.026 176.563 176.600 -0.020 0.000 0.945 122 E CA 0.006 56.395 56.400 -0.018 0.000 1.070 122 E CB 1.107 30.799 29.700 -0.013 0.000 1.090 122 E HN 0.703 nan 8.360 nan 0.000 0.506 123 S N -1.293 114.388 115.700 -0.032 0.000 2.636 123 S HA 0.556 5.026 4.470 -0.001 0.000 0.268 123 S C 0.584 175.160 174.600 -0.040 0.000 1.159 123 S CA -0.359 57.827 58.200 -0.022 0.000 0.815 123 S CB 1.041 64.233 63.200 -0.014 0.000 1.130 123 S HN -0.035 nan 8.310 nan 0.000 0.471 124 A N 0.521 123.344 122.820 0.005 0.000 2.015 124 A HA 0.037 4.356 4.320 -0.001 0.000 0.219 124 A C 1.795 179.356 177.584 -0.039 0.000 1.163 124 A CA 1.626 53.675 52.037 0.019 0.000 0.646 124 A CB -1.048 18.091 19.000 0.231 0.000 0.806 124 A HN 0.862 nan 8.150 nan 0.000 0.448 125 E N 0.004 120.185 120.200 -0.033 0.000 2.047 125 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 125 E C 1.381 177.936 176.600 -0.075 0.000 0.987 125 E CA 1.112 57.479 56.400 -0.055 0.000 0.799 125 E CB -0.207 29.464 29.700 -0.048 0.000 0.752 125 E HN 0.509 nan 8.360 nan 0.000 0.449 126 D N 0.912 121.266 120.400 -0.076 0.000 2.123 126 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 126 D C 2.080 178.305 176.300 -0.125 0.000 0.992 126 D CA 0.893 54.845 54.000 -0.081 0.000 0.833 126 D CB -0.241 40.519 40.800 -0.067 0.000 0.954 126 D HN 0.149 nan 8.370 nan 0.000 0.455 127 L N 0.979 122.074 121.223 -0.213 0.000 2.017 127 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 127 L C 2.640 179.311 176.870 -0.331 0.000 1.073 127 L CA 1.472 56.075 54.840 -0.394 0.000 0.745 127 L CB -0.605 40.968 42.059 -0.811 0.000 0.894 127 L HN 0.088 nan 8.230 nan 0.000 0.432 128 S N -0.155 115.400 115.700 -0.241 0.000 2.400 128 S HA -0.217 4.252 4.470 -0.001 0.000 0.232 128 S C 1.715 176.290 174.600 -0.042 0.000 1.025 128 S CA 1.076 59.229 58.200 -0.078 0.000 0.993 128 S CB -0.397 62.794 63.200 -0.016 0.000 0.808 128 S HN 0.416 nan 8.310 nan 0.000 0.478 129 K N 1.203 121.569 120.400 -0.057 0.000 2.487 129 K HA 0.124 4.443 4.320 -0.001 0.000 0.192 129 K C 0.403 176.982 176.600 -0.035 0.000 1.027 129 K CA 0.138 56.404 56.287 -0.035 0.000 1.054 129 K CB 0.026 32.506 32.500 -0.034 0.000 0.824 129 K HN 0.725 nan 8.250 nan 0.000 0.510 130 Q N -2.261 117.507 119.800 -0.053 0.000 2.615 130 Q HA 0.362 4.702 4.340 -0.001 0.000 0.298 130 Q C 0.012 175.967 176.000 -0.075 0.000 1.023 130 Q CA -0.859 54.918 55.803 -0.044 0.000 0.768 130 Q CB 1.395 30.113 28.738 -0.034 0.000 1.500 130 Q HN -0.153 nan 8.270 nan 0.000 0.441 131 T N -1.259 113.272 114.554 -0.038 0.000 2.993 131 T HA 0.092 4.442 4.350 -0.001 0.000 0.260 131 T C 0.847 175.568 174.700 0.034 0.000 0.939 131 T CA 0.395 62.480 62.100 -0.025 0.000 0.886 131 T CB 0.188 69.091 68.868 0.058 0.000 1.209 131 T HN 0.717 nan 8.240 nan 0.000 0.518 132 E N 1.157 121.374 120.200 0.027 0.000 2.118 132 E HA -0.036 4.314 4.350 -0.001 0.000 0.195 132 E C -0.002 176.631 176.600 0.056 0.000 0.992 132 E CA 0.858 57.282 56.400 0.040 0.000 0.804 132 E CB 0.042 29.758 29.700 0.027 0.000 0.741 132 E HN 0.475 nan 8.360 nan 0.000 0.458 133 I N 1.675 122.276 120.570 0.052 0.000 2.306 133 I HA 0.245 4.414 4.170 -0.001 0.000 0.288 133 I C 0.066 176.253 176.117 0.117 0.000 1.036 133 I CA -0.777 60.569 61.300 0.076 0.000 1.221 133 I CB 1.334 39.363 38.000 0.048 0.000 1.385 133 I HN 0.047 nan 8.210 nan 0.000 0.472 134 A N 7.129 130.039 122.820 0.150 0.000 2.366 134 A HA 0.583 4.902 4.320 -0.001 0.000 0.249 134 A C -0.828 176.793 177.584 0.060 0.000 1.084 134 A CA 0.130 52.273 52.037 0.176 0.000 0.794 134 A CB 0.288 19.446 19.000 0.263 0.000 1.034 134 A HN 0.717 nan 8.150 nan 0.000 0.491 135 Y N -1.771 118.512 120.300 -0.029 0.000 2.519 135 Y HA 0.720 5.270 4.550 0.000 0.000 0.336 135 Y C -0.008 175.812 175.900 -0.132 0.000 1.089 135 Y CA -0.446 57.459 58.100 -0.326 0.000 1.025 135 Y CB 0.736 39.051 38.460 -0.242 0.000 1.318 135 Y HN 1.051 nan 8.280 nan 0.000 0.452 136 G N 0.441 109.221 108.800 -0.033 0.000 2.815 136 G HA2 0.713 4.672 3.960 -0.001 0.000 0.305 136 G HA3 0.713 4.672 3.960 -0.001 0.000 0.305 136 G C -1.126 173.929 174.900 0.258 0.000 1.277 136 G CA -0.400 44.733 45.100 0.054 0.000 0.795 136 G HN 1.245 nan 8.290 nan 0.000 0.528 137 T N -2.738 112.045 114.554 0.382 0.000 2.681 137 T HA 0.663 5.012 4.350 -0.001 0.000 0.296 137 T C -0.330 174.761 174.700 0.653 0.000 1.157 137 T CA -0.757 61.633 62.100 0.483 0.000 1.025 137 T CB 0.806 69.916 68.868 0.404 0.000 1.441 137 T HN 0.477 nan 8.240 nan 0.000 0.504 138 L N 1.835 123.366 121.223 0.512 0.000 2.467 138 L HA 0.229 4.569 4.340 -0.001 0.000 0.270 138 L C 1.218 178.287 176.870 0.331 0.000 1.205 138 L CA -0.261 54.817 54.840 0.396 0.000 0.828 138 L CB 0.394 42.619 42.059 0.277 0.000 1.101 138 L HN 0.951 nan 8.230 nan 0.000 0.479 139 D N -0.796 119.733 120.400 0.214 0.000 2.371 139 D HA -0.026 4.613 4.640 -0.001 0.000 0.234 139 D C 0.047 176.327 176.300 -0.034 0.000 1.049 139 D CA 0.277 54.284 54.000 0.013 0.000 0.907 139 D CB -0.014 40.797 40.800 0.019 0.000 0.891 139 D HN 0.417 nan 8.370 nan 0.000 0.531 140 S N -2.963 112.762 115.700 0.043 0.000 2.586 140 S HA 0.660 5.130 4.470 -0.001 0.000 0.277 140 S C -0.191 174.441 174.600 0.055 0.000 1.131 140 S CA -0.530 57.686 58.200 0.026 0.000 0.848 140 S CB 1.526 64.736 63.200 0.017 0.000 1.091 140 S HN 0.971 nan 8.310 nan 0.000 0.453 141 G N 0.980 109.801 108.800 0.034 0.000 2.354 141 G HA2 0.333 4.293 3.960 -0.001 0.000 0.582 141 G HA3 0.333 4.293 3.960 -0.001 0.000 0.582 141 G C 0.500 175.413 174.900 0.022 0.000 1.316 141 G CA 0.455 45.575 45.100 0.034 0.000 0.995 141 G HN 2.032 nan 8.290 nan 0.000 0.573 142 S N -1.325 114.380 115.700 0.007 0.000 2.399 142 S HA -0.089 4.381 4.470 -0.001 0.000 0.231 142 S C 2.183 176.789 174.600 0.010 0.000 1.022 142 S CA 2.644 60.840 58.200 -0.007 0.000 0.983 142 S CB -0.525 62.653 63.200 -0.037 0.000 0.803 142 S HN 1.027 nan 8.310 nan 0.000 0.480 143 T N 2.305 116.873 114.554 0.024 0.000 2.674 143 T HA -0.062 4.287 4.350 -0.001 0.000 0.265 143 T C 1.785 176.620 174.700 0.225 0.000 1.039 143 T CA 1.688 63.835 62.100 0.078 0.000 1.150 143 T CB -0.350 68.574 68.868 0.094 0.000 0.864 143 T HN 0.578 nan 8.240 nan 0.000 0.427 144 K N 0.706 121.219 120.400 0.188 0.000 2.032 144 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 144 K C 2.244 178.798 176.600 -0.077 0.000 1.048 144 K CA 1.297 57.675 56.287 0.153 0.000 0.927 144 K CB 0.016 32.584 32.500 0.113 0.000 0.712 144 K HN 0.140 nan 8.250 nan 0.000 0.441 145 E N 0.160 120.320 120.200 -0.066 0.000 2.153 145 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 145 E C 1.731 178.225 176.600 -0.177 0.000 0.988 145 E CA 0.827 57.142 56.400 -0.141 0.000 0.811 145 E CB -0.329 29.329 29.700 -0.071 0.000 0.746 145 E HN 0.360 nan 8.360 nan 0.000 0.466 146 F N 0.851 120.649 119.950 -0.253 0.000 2.046 146 F HA -0.235 4.291 4.527 -0.002 0.000 0.297 146 F C 2.050 177.592 175.800 -0.431 0.000 1.123 146 F CA 1.439 59.220 58.000 -0.364 0.000 1.199 146 F CB -0.513 38.192 39.000 -0.492 0.000 0.972 146 F HN -0.113 nan 8.300 nan 0.000 0.474 147 F N 0.695 120.463 119.950 -0.303 0.000 2.134 147 F HA -0.128 4.399 4.527 -0.001 0.000 0.299 147 F C 2.738 178.052 175.800 -0.809 0.000 1.097 147 F CA 1.881 59.647 58.000 -0.391 0.000 1.264 147 F CB -0.947 38.031 39.000 -0.036 0.000 1.001 147 F HN -0.086 nan 8.300 nan 0.000 0.479 148 R N 0.547 120.386 120.500 -1.101 0.000 2.127 148 R HA -0.152 4.188 4.340 -0.001 0.000 0.238 148 R C 1.837 177.798 176.300 -0.565 0.000 1.134 148 R CA 1.571 56.810 56.100 -1.435 0.000 0.975 148 R CB -0.047 29.697 30.300 -0.927 0.000 0.865 148 R HN 0.272 nan 8.270 nan 0.000 0.447 149 R N -0.846 119.396 120.500 -0.430 0.000 2.307 149 R HA 0.135 4.475 4.340 -0.001 0.000 0.200 149 R C 0.650 176.789 176.300 -0.267 0.000 0.893 149 R CA 0.025 55.966 56.100 -0.266 0.000 1.042 149 R CB 0.433 30.601 30.300 -0.221 0.000 1.059 149 R HN -0.040 nan 8.270 nan 0.000 0.530 150 S N 1.715 117.157 115.700 -0.429 0.000 2.563 150 S HA -0.044 4.426 4.470 -0.001 0.000 0.294 150 S C 0.713 175.251 174.600 -0.103 0.000 1.279 150 S CA 0.250 58.227 58.200 -0.373 0.000 1.069 150 S CB 0.454 63.337 63.200 -0.529 0.000 0.828 150 S HN 0.206 nan 8.310 nan 0.000 0.497 151 K N 3.876 124.239 120.400 -0.060 0.000 2.410 151 K HA 0.220 4.539 4.320 -0.001 0.000 0.200 151 K C -0.247 176.360 176.600 0.013 0.000 1.023 151 K CA -0.169 56.114 56.287 -0.007 0.000 1.149 151 K CB 0.178 32.670 32.500 -0.014 0.000 0.859 151 K HN 0.513 nan 8.250 nan 0.000 0.514 152 I N 1.411 122.002 120.570 0.034 0.000 2.371 152 I HA 0.072 4.241 4.170 -0.001 0.000 0.290 152 I C 1.636 177.731 176.117 -0.038 0.000 1.028 152 I CA -0.098 61.190 61.300 -0.019 0.000 1.345 152 I CB 0.617 38.588 38.000 -0.050 0.000 1.407 152 I HN 0.077 nan 8.210 nan 0.000 0.501 153 A N 6.943 129.727 122.820 -0.060 0.000 1.896 153 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 153 A C 2.174 179.738 177.584 -0.034 0.000 1.206 153 A CA 2.333 54.353 52.037 -0.028 0.000 0.647 153 A CB -0.797 18.179 19.000 -0.040 0.000 0.828 153 A HN 0.598 nan 8.150 nan 0.000 0.455 154 V N -1.202 118.605 119.914 -0.177 0.000 2.392 154 V HA -0.258 3.862 4.120 -0.001 0.000 0.249 154 V C 2.319 178.430 176.094 0.028 0.000 1.059 154 V CA 2.180 64.374 62.300 -0.177 0.000 1.051 154 V CB -1.061 30.529 31.823 -0.388 0.000 0.658 154 V HN 0.538 nan 8.190 nan 0.000 0.455 155 F N 0.471 120.534 119.950 0.188 0.000 2.219 155 F HA 0.047 4.574 4.527 -0.001 0.000 0.294 155 F C 2.208 178.236 175.800 0.381 0.000 1.086 155 F CA 0.949 59.148 58.000 0.332 0.000 1.330 155 F CB -1.039 38.023 39.000 0.104 0.000 1.047 155 F HN 0.239 nan 8.300 nan 0.000 0.495 156 D N 0.380 121.017 120.400 0.395 0.000 2.178 156 D HA -0.184 4.456 4.640 -0.001 0.000 0.201 156 D C 2.191 178.712 176.300 0.369 0.000 0.980 156 D CA 1.211 55.430 54.000 0.365 0.000 0.842 156 D CB -0.036 40.896 40.800 0.220 0.000 0.948 156 D HN 0.148 nan 8.370 nan 0.000 0.472 157 K N -0.499 120.068 120.400 0.279 0.000 2.026 157 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 157 K C 2.151 178.943 176.600 0.320 0.000 1.048 157 K CA 1.191 57.617 56.287 0.231 0.000 0.929 157 K CB -0.080 32.510 32.500 0.151 0.000 0.713 157 K HN 0.193 nan 8.250 nan 0.000 0.439 158 M N -0.479 119.365 119.600 0.408 0.000 2.159 158 M HA -0.198 4.281 4.480 -0.001 0.000 0.263 158 M C 2.031 178.641 176.300 0.516 0.000 1.063 158 M CA 1.544 57.147 55.300 0.505 0.000 1.110 158 M CB -0.409 32.471 32.600 0.467 0.000 1.374 158 M HN 0.426 nan 8.290 nan 0.000 0.411 159 W N 1.675 123.150 121.300 0.292 0.000 2.353 159 W HA -0.244 4.415 4.660 -0.002 0.000 0.319 159 W C 2.418 179.038 176.519 0.169 0.000 1.207 159 W CA 1.949 59.434 57.345 0.235 0.000 1.291 159 W CB -0.366 29.257 29.460 0.272 0.000 1.159 159 W HN 0.359 nan 8.180 nan 0.000 0.478 160 T N -1.221 113.385 114.554 0.087 0.000 2.665 160 T HA -0.402 3.947 4.350 -0.001 0.000 0.268 160 T C 1.589 176.208 174.700 -0.134 0.000 1.035 160 T CA 1.856 63.886 62.100 -0.118 0.000 1.151 160 T CB -1.546 67.339 68.868 0.029 0.000 0.862 160 T HN 0.431 nan 8.240 nan 0.000 0.438 161 Y N 2.293 122.542 120.300 -0.085 0.000 2.049 161 Y HA -0.139 4.412 4.550 0.001 0.000 0.277 161 Y C 2.627 178.366 175.900 -0.268 0.000 1.143 161 Y CA 1.662 59.677 58.100 -0.142 0.000 1.115 161 Y CB -0.664 37.740 38.460 -0.094 0.000 0.975 161 Y HN 0.109 nan 8.280 nan 0.000 0.487 162 M N -0.306 118.995 119.600 -0.499 0.000 2.116 162 M HA -0.308 4.171 4.480 -0.001 0.000 0.255 162 M C 2.296 178.240 176.300 -0.593 0.000 1.075 162 M CA 2.222 57.119 55.300 -0.672 0.000 1.087 162 M CB -0.392 32.060 32.600 -0.247 0.000 1.340 162 M HN 0.176 nan 8.290 nan 0.000 0.402 163 R N 0.487 120.664 120.500 -0.537 0.000 2.115 163 R HA -0.042 4.298 4.340 -0.001 0.000 0.226 163 R C 2.081 178.192 176.300 -0.315 0.000 1.100 163 R CA 1.755 57.595 56.100 -0.433 0.000 0.980 163 R CB -0.311 29.543 30.300 -0.745 0.000 0.875 163 R HN 0.470 nan 8.270 nan 0.000 0.445 164 S N -1.413 114.071 115.700 -0.359 0.000 2.556 164 S HA 0.398 4.868 4.470 -0.001 0.000 0.216 164 S C 0.623 175.037 174.600 -0.310 0.000 0.970 164 S CA -0.154 57.886 58.200 -0.266 0.000 0.912 164 S CB 0.301 63.382 63.200 -0.197 0.000 0.790 164 S HN 0.267 nan 8.310 nan 0.000 0.504 165 A N 1.501 124.024 122.820 -0.495 0.000 2.407 165 A HA 0.577 4.897 4.320 -0.001 0.000 0.248 165 A C 0.093 177.507 177.584 -0.284 0.000 1.082 165 A CA -0.306 51.420 52.037 -0.518 0.000 0.785 165 A CB 0.278 18.721 19.000 -0.929 0.000 1.020 165 A HN 0.557 nan 8.150 nan 0.000 0.489 166 E N 1.624 121.710 120.200 -0.189 0.000 2.290 166 E HA 0.431 4.781 4.350 -0.001 0.000 0.274 166 E C -2.437 174.118 176.600 -0.076 0.000 0.889 166 E CA -1.469 54.864 56.400 -0.111 0.000 0.760 166 E CB 1.226 30.878 29.700 -0.080 0.000 1.206 166 E HN 0.641 nan 8.360 nan 0.000 0.419 167 P HA 0.035 nan 4.420 nan 0.000 0.275 167 P C -0.364 176.885 177.300 -0.085 0.000 1.270 167 P CA -0.582 62.482 63.100 -0.060 0.000 0.791 167 P CB 0.437 32.109 31.700 -0.047 0.000 1.089 168 S N -0.511 115.155 115.700 -0.056 0.000 2.552 168 S HA 0.054 4.524 4.470 -0.001 0.000 0.289 168 S C 0.936 175.475 174.600 -0.102 0.000 1.304 168 S CA -0.324 57.849 58.200 -0.046 0.000 1.063 168 S CB -0.115 63.125 63.200 0.067 0.000 0.848 168 S HN 0.316 nan 8.310 nan 0.000 0.499 169 V N 3.010 122.769 119.914 -0.258 0.000 3.647 169 V HA 0.456 4.575 4.120 -0.001 0.000 0.279 169 V C -0.026 175.943 176.094 -0.207 0.000 1.314 169 V CA -0.212 61.959 62.300 -0.215 0.000 1.125 169 V CB -1.203 30.394 31.823 -0.377 0.000 0.907 169 V HN 0.607 nan 8.190 nan 0.000 0.434 170 F N 1.526 121.540 119.950 0.106 0.000 2.379 170 F HA 0.732 5.258 4.527 -0.002 0.000 0.332 170 F C 0.274 176.127 175.800 0.089 0.000 1.096 170 F CA -0.821 57.265 58.000 0.142 0.000 1.105 170 F CB 1.742 40.812 39.000 0.117 0.000 1.189 170 F HN 0.037 nan 8.300 nan 0.000 0.515 171 V N 1.115 121.221 119.914 0.320 0.000 2.960 171 V HA 0.590 4.710 4.120 -0.001 0.000 0.315 171 V C 0.561 176.751 176.094 0.161 0.000 1.087 171 V CA -1.013 61.376 62.300 0.148 0.000 0.982 171 V CB 1.980 33.823 31.823 0.032 0.000 1.039 171 V HN 0.872 nan 8.190 nan 0.000 0.437 172 R N 1.453 122.008 120.500 0.092 0.000 2.140 172 R HA 0.133 4.472 4.340 -0.001 0.000 0.213 172 R C 0.590 176.944 176.300 0.091 0.000 1.059 172 R CA 1.402 57.554 56.100 0.087 0.000 1.000 172 R CB -0.220 30.113 30.300 0.056 0.000 0.910 172 R HN 0.979 nan 8.270 nan 0.000 0.455 173 T N -3.441 111.156 114.554 0.073 0.000 2.901 173 T HA 0.339 4.689 4.350 -0.001 0.000 0.293 173 T C 0.666 175.412 174.700 0.077 0.000 1.084 173 T CA -0.498 61.651 62.100 0.081 0.000 1.008 173 T CB 1.977 70.880 68.868 0.059 0.000 1.170 173 T HN -0.049 nan 8.240 nan 0.000 0.509 174 T N 1.220 115.847 114.554 0.121 0.000 2.708 174 T HA -0.022 4.328 4.350 -0.001 0.000 0.266 174 T C 2.411 177.138 174.700 0.045 0.000 1.037 174 T CA 1.644 63.839 62.100 0.157 0.000 1.146 174 T CB -0.896 68.089 68.868 0.195 0.000 0.865 174 T HN 0.843 nan 8.240 nan 0.000 0.435 175 A N 1.255 124.104 122.820 0.048 0.000 1.948 175 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 175 A C 2.203 179.763 177.584 -0.041 0.000 1.177 175 A CA 1.970 54.020 52.037 0.022 0.000 0.636 175 A CB -0.600 18.421 19.000 0.035 0.000 0.815 175 A HN 0.614 nan 8.150 nan 0.000 0.449 176 E N -0.772 119.388 120.200 -0.067 0.000 2.072 176 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 176 E C 2.137 178.597 176.600 -0.234 0.000 0.985 176 E CA 0.866 57.198 56.400 -0.112 0.000 0.801 176 E CB -0.354 29.300 29.700 -0.077 0.000 0.750 176 E HN 0.542 nan 8.360 nan 0.000 0.452 177 G N 0.551 109.092 108.800 -0.432 0.000 2.421 177 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 177 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 177 G C 1.655 176.254 174.900 -0.502 0.000 1.171 177 G CA 0.903 45.450 45.100 -0.922 0.000 0.775 177 G HN 0.216 nan 8.290 nan 0.000 0.543 178 V N 1.487 121.235 119.914 -0.278 0.000 2.407 178 V HA -0.125 3.994 4.120 -0.001 0.000 0.248 178 V C 3.279 179.370 176.094 -0.005 0.000 1.055 178 V CA 2.043 64.334 62.300 -0.016 0.000 1.049 178 V CB -0.703 31.156 31.823 0.061 0.000 0.662 178 V HN 0.483 nan 8.190 nan 0.000 0.455 179 A N -0.132 122.659 122.820 -0.048 0.000 1.929 179 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 179 A C 2.386 179.943 177.584 -0.046 0.000 1.176 179 A CA 1.635 53.652 52.037 -0.033 0.000 0.628 179 A CB -0.509 18.467 19.000 -0.041 0.000 0.816 179 A HN 0.474 nan 8.150 nan 0.000 0.444 180 R N -0.323 120.111 120.500 -0.109 0.000 2.120 180 R HA -0.085 4.255 4.340 -0.001 0.000 0.234 180 R C 1.755 178.053 176.300 -0.004 0.000 1.123 180 R CA 1.613 57.611 56.100 -0.170 0.000 0.975 180 R CB -0.299 29.729 30.300 -0.454 0.000 0.866 180 R HN 0.310 nan 8.270 nan 0.000 0.446 181 V N 0.607 120.601 119.914 0.135 0.000 2.323 181 V HA -0.167 3.953 4.120 -0.001 0.000 0.244 181 V C 2.271 178.442 176.094 0.128 0.000 1.041 181 V CA 1.813 64.256 62.300 0.238 0.000 1.025 181 V CB -0.441 31.526 31.823 0.241 0.000 0.656 181 V HN 0.353 nan 8.190 nan 0.000 0.451 182 R N 0.013 120.560 120.500 0.079 0.000 2.189 182 R HA -0.081 4.259 4.340 -0.001 0.000 0.223 182 R C 1.973 178.296 176.300 0.038 0.000 1.092 182 R CA 1.035 57.167 56.100 0.054 0.000 0.989 182 R CB -0.114 30.209 30.300 0.038 0.000 0.876 182 R HN 0.489 nan 8.270 nan 0.000 0.457 183 K N -0.854 119.561 120.400 0.026 0.000 2.353 183 K HA 0.169 4.489 4.320 -0.001 0.000 0.195 183 K C 0.982 177.592 176.600 0.017 0.000 1.031 183 K CA 0.060 56.354 56.287 0.012 0.000 1.079 183 K CB 0.926 33.420 32.500 -0.010 0.000 0.857 183 K HN -0.102 nan 8.250 nan 0.000 0.535 184 S N 1.345 117.070 115.700 0.041 0.000 2.671 184 S HA 0.062 4.531 4.470 -0.001 0.000 0.220 184 S C -0.212 174.427 174.600 0.065 0.000 0.951 184 S CA 0.122 58.356 58.200 0.057 0.000 0.932 184 S CB -0.165 63.102 63.200 0.113 0.000 0.777 184 S HN 0.229 nan 8.310 nan 0.000 0.508 185 K N 0.589 121.021 120.400 0.053 0.000 3.156 185 K HA -0.229 4.090 4.320 -0.001 0.000 0.266 185 K C 0.840 177.473 176.600 0.056 0.000 0.966 185 K CA 0.270 56.585 56.287 0.047 0.000 0.719 185 K CB -2.176 30.345 32.500 0.035 0.000 1.333 185 K HN 0.583 nan 8.250 nan 0.000 0.468 186 G N -0.222 108.621 108.800 0.071 0.000 2.159 186 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.256 186 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.256 186 G C 0.546 175.495 174.900 0.083 0.000 0.977 186 G CA 0.562 45.704 45.100 0.070 0.000 0.652 186 G HN 0.258 nan 8.290 nan 0.000 0.531 187 K N -0.835 119.630 120.400 0.108 0.000 2.372 187 K HA 0.328 4.648 4.320 -0.001 0.000 0.200 187 K C -0.252 176.471 176.600 0.205 0.000 1.022 187 K CA -0.259 56.102 56.287 0.123 0.000 1.125 187 K CB 0.418 32.979 32.500 0.102 0.000 0.855 187 K HN 0.565 nan 8.250 nan 0.000 0.524 188 Y N 0.178 120.519 120.300 0.068 0.000 2.433 188 Y HA 0.495 5.046 4.550 0.001 0.000 0.337 188 Y C -1.487 174.487 175.900 0.124 0.000 1.026 188 Y CA -1.299 56.857 58.100 0.093 0.000 1.037 188 Y CB 1.583 40.084 38.460 0.067 0.000 1.245 188 Y HN -0.015 nan 8.280 nan 0.000 0.443 189 A N 5.062 127.594 122.820 -0.481 0.000 2.337 189 A HA 0.646 4.965 4.320 -0.001 0.000 0.329 189 A C -2.386 174.929 177.584 -0.448 0.000 1.146 189 A CA -0.553 51.321 52.037 -0.271 0.000 0.800 189 A CB 0.785 19.709 19.000 -0.126 0.000 1.220 189 A HN 0.695 nan 8.150 nan 0.000 0.472 190 Y N 2.970 123.144 120.300 -0.210 0.000 2.364 190 Y HA 0.551 5.101 4.550 0.000 0.000 0.340 190 Y C -1.059 174.864 175.900 0.038 0.000 0.975 190 Y CA -1.561 56.516 58.100 -0.040 0.000 1.089 190 Y CB 1.325 39.899 38.460 0.190 0.000 1.192 190 Y HN 0.466 nan 8.280 nan 0.000 0.454 191 L N 8.278 129.270 121.223 -0.385 0.000 2.265 191 L HA 0.500 4.840 4.340 -0.001 0.000 0.288 191 L C -0.282 176.226 176.870 -0.602 0.000 1.058 191 L CA -0.388 54.269 54.840 -0.306 0.000 0.809 191 L CB 0.194 42.245 42.059 -0.012 0.000 1.179 191 L HN 0.809 nan 8.230 nan 0.000 0.429 192 L N 0.205 121.198 121.223 -0.383 0.000 2.630 192 L HA 0.599 4.938 4.340 -0.001 0.000 0.258 192 L C -0.331 176.471 176.870 -0.113 0.000 1.072 192 L CA -1.074 53.595 54.840 -0.284 0.000 0.885 192 L CB 2.054 43.955 42.059 -0.264 0.000 1.502 192 L HN 0.335 nan 8.230 nan 0.000 0.406 193 E N 0.950 121.122 120.200 -0.048 0.000 2.480 193 E HA 0.014 4.363 4.350 -0.001 0.000 0.258 193 E C 1.005 177.618 176.600 0.022 0.000 0.984 193 E CA 0.601 56.986 56.400 -0.026 0.000 0.930 193 E CB 1.092 30.813 29.700 0.034 0.000 0.936 193 E HN 0.742 nan 8.360 nan 0.000 0.466 194 S N 2.058 117.741 115.700 -0.028 0.000 2.392 194 S HA -0.300 4.170 4.470 -0.001 0.000 0.232 194 S C 2.011 176.670 174.600 0.099 0.000 1.041 194 S CA 1.951 60.155 58.200 0.007 0.000 1.026 194 S CB -0.841 62.324 63.200 -0.059 0.000 0.845 194 S HN 0.740 nan 8.310 nan 0.000 0.465 195 T N 0.029 114.656 114.554 0.120 0.000 2.684 195 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 195 T C 1.715 176.726 174.700 0.519 0.000 1.036 195 T CA 1.673 63.952 62.100 0.298 0.000 1.148 195 T CB -0.629 68.481 68.868 0.404 0.000 0.863 195 T HN 0.369 nan 8.240 nan 0.000 0.436 196 M N 2.194 122.028 119.600 0.390 0.000 2.175 196 M HA 0.091 4.571 4.480 -0.001 0.000 0.264 196 M C 1.971 178.471 176.300 0.333 0.000 1.063 196 M CA 1.347 56.872 55.300 0.375 0.000 1.119 196 M CB -1.004 31.768 32.600 0.286 0.000 1.377 196 M HN 0.221 nan 8.290 nan 0.000 0.415 197 N N 0.530 119.380 118.700 0.251 0.000 2.058 197 N HA -0.179 4.560 4.740 -0.001 0.000 0.191 197 N C 1.462 177.102 175.510 0.217 0.000 1.037 197 N CA 2.077 55.246 53.050 0.198 0.000 0.848 197 N CB -0.231 38.333 38.487 0.129 0.000 1.021 197 N HN 0.594 nan 8.380 nan 0.000 0.422 198 E N -1.332 119.029 120.200 0.269 0.000 2.153 198 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 198 E C 1.617 178.431 176.600 0.357 0.000 0.988 198 E CA 0.898 57.485 56.400 0.310 0.000 0.811 198 E CB -0.258 29.637 29.700 0.325 0.000 0.746 198 E HN 0.476 nan 8.360 nan 0.000 0.466 199 Y N 1.456 121.933 120.300 0.295 0.000 2.163 199 Y HA -0.174 4.375 4.550 -0.001 0.000 0.288 199 Y C 1.983 177.867 175.900 -0.026 0.000 1.136 199 Y CA 1.123 59.214 58.100 -0.015 0.000 1.147 199 Y CB -0.023 38.318 38.460 -0.198 0.000 0.987 199 Y HN -0.054 nan 8.280 nan 0.000 0.509 200 I N 0.788 121.340 120.570 -0.030 0.000 2.361 200 I HA -0.265 3.905 4.170 -0.001 0.000 0.251 200 I C 2.341 178.401 176.117 -0.096 0.000 1.133 200 I CA 1.644 62.882 61.300 -0.102 0.000 1.413 200 I CB -1.360 36.682 38.000 0.070 0.000 1.073 200 I HN 0.413 nan 8.210 nan 0.000 0.424 201 E N 0.639 120.833 120.200 -0.010 0.000 2.265 201 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 201 E C 1.312 177.898 176.600 -0.022 0.000 0.996 201 E CA 0.815 57.226 56.400 0.019 0.000 0.832 201 E CB 0.269 30.021 29.700 0.086 0.000 0.756 201 E HN 0.421 nan 8.360 nan 0.000 0.491 202 Q N 0.362 120.093 119.800 -0.115 0.000 2.220 202 Q HA 0.118 4.458 4.340 -0.001 0.000 0.205 202 Q C -0.412 175.460 176.000 -0.212 0.000 0.865 202 Q CA 0.161 55.883 55.803 -0.136 0.000 0.960 202 Q CB 0.703 29.332 28.738 -0.182 0.000 1.097 202 Q HN 0.049 nan 8.270 nan 0.000 0.493 203 R N 0.487 120.846 120.500 -0.236 0.000 2.711 203 R HA 0.440 4.779 4.340 -0.001 0.000 0.284 203 R C 0.096 176.334 176.300 -0.104 0.000 0.968 203 R CA -0.680 55.291 56.100 -0.216 0.000 0.924 203 R CB 1.302 31.415 30.300 -0.313 0.000 1.162 203 R HN -0.071 nan 8.270 nan 0.000 0.465 204 K N 2.468 122.826 120.400 -0.069 0.000 2.380 204 K HA 0.078 4.398 4.320 -0.001 0.000 0.267 204 K C -1.321 175.263 176.600 -0.027 0.000 0.990 204 K CA -1.027 55.239 56.287 -0.034 0.000 0.946 204 K CB 0.434 32.922 32.500 -0.020 0.000 0.937 204 K HN 0.343 nan 8.250 nan 0.000 0.491 205 P HA 0.040 nan 4.420 nan 0.000 0.256 205 P C -0.717 176.582 177.300 -0.001 0.000 1.335 205 P CA 0.059 63.157 63.100 -0.003 0.000 0.808 205 P CB -0.473 31.230 31.700 0.005 0.000 1.305 206 c N 1.304 119.899 118.600 -0.008 0.000 4.056 206 c HA -0.120 4.450 4.570 -0.001 0.000 0.302 206 c C 0.972 175.069 174.090 0.013 0.000 1.356 206 c CA 1.012 57.341 56.329 -0.001 0.000 2.074 206 c CB -3.053 39.458 42.510 0.002 0.000 1.328 206 c HN 0.531 nan 8.230 nan 0.000 0.684 207 D N -0.834 119.577 120.400 0.018 0.000 2.479 207 D HA 0.219 4.859 4.640 -0.001 0.000 0.218 207 D C 0.507 176.830 176.300 0.039 0.000 1.177 207 D CA 0.681 54.697 54.000 0.028 0.000 0.830 207 D CB 0.076 40.892 40.800 0.027 0.000 1.014 207 D HN 0.697 nan 8.370 nan 0.000 0.503 208 T N -1.833 112.747 114.554 0.042 0.000 2.916 208 T HA 0.750 5.099 4.350 -0.001 0.000 0.292 208 T C -0.176 174.559 174.700 0.058 0.000 1.064 208 T CA -0.981 61.154 62.100 0.058 0.000 1.011 208 T CB 2.345 71.258 68.868 0.075 0.000 1.152 208 T HN 0.239 nan 8.240 nan 0.000 0.510 209 M N -0.167 119.472 119.600 0.065 0.000 2.534 209 M HA 0.586 5.066 4.480 -0.001 0.000 0.280 209 M C -1.497 174.842 176.300 0.065 0.000 1.217 209 M CA -1.048 54.291 55.300 0.064 0.000 0.893 209 M CB 2.340 34.972 32.600 0.053 0.000 1.730 209 M HN 0.705 nan 8.290 nan 0.000 0.483 210 K N 2.380 122.822 120.400 0.070 0.000 2.205 210 K HA 0.687 5.007 4.320 -0.001 0.000 0.279 210 K C -1.149 175.475 176.600 0.039 0.000 1.027 210 K CA -0.594 55.728 56.287 0.058 0.000 0.932 210 K CB 1.251 33.793 32.500 0.071 0.000 1.032 210 K HN 0.724 nan 8.250 nan 0.000 0.466 211 V N 0.126 120.054 119.914 0.023 0.000 2.925 211 V HA 0.874 4.994 4.120 -0.001 0.000 0.311 211 V C -0.085 176.010 176.094 0.002 0.000 1.104 211 V CA 0.023 62.330 62.300 0.011 0.000 0.954 211 V CB 0.847 32.673 31.823 0.005 0.000 1.022 211 V HN 1.096 nan 8.190 nan 0.000 0.427 212 G N 1.697 110.497 108.800 0.000 0.000 2.814 212 G HA2 0.377 4.337 3.960 -0.001 0.000 0.677 212 G HA3 0.377 4.337 3.960 -0.001 0.000 0.677 212 G C 0.200 175.098 174.900 -0.004 0.000 1.429 212 G CA -0.004 45.095 45.100 -0.000 0.000 0.868 212 G HN 2.185 nan 8.290 nan 0.000 0.553 213 G N -0.221 108.578 108.800 -0.002 0.000 2.588 213 G HA2 0.525 4.484 3.960 -0.001 0.000 0.281 213 G HA3 0.525 4.484 3.960 -0.001 0.000 0.281 213 G C 0.213 175.095 174.900 -0.030 0.000 1.236 213 G CA -0.194 44.896 45.100 -0.016 0.000 0.969 213 G HN 0.864 nan 8.290 nan 0.000 0.504 214 N N -0.850 117.812 118.700 -0.063 0.000 2.482 214 N HA 0.117 4.856 4.740 -0.001 0.000 0.260 214 N C 1.006 176.437 175.510 -0.132 0.000 1.236 214 N CA -0.522 52.458 53.050 -0.117 0.000 0.938 214 N CB 1.603 39.998 38.487 -0.153 0.000 1.128 214 N HN 0.148 nan 8.380 nan 0.000 0.448 215 L N 0.231 121.303 121.223 -0.252 0.000 2.375 215 L HA 0.074 4.414 4.340 -0.001 0.000 0.215 215 L C 0.708 177.269 176.870 -0.516 0.000 1.108 215 L CA 1.038 55.660 54.840 -0.363 0.000 0.830 215 L CB -0.458 41.205 42.059 -0.661 0.000 0.959 215 L HN 0.662 nan 8.230 nan 0.000 0.457 216 D N -3.464 116.611 120.400 -0.542 0.000 2.752 216 D HA 0.412 5.052 4.640 -0.001 0.000 0.313 216 D C -0.879 175.237 176.300 -0.307 0.000 1.225 216 D CA -0.694 53.033 54.000 -0.456 0.000 0.976 216 D CB 1.234 41.586 40.800 -0.747 0.000 1.443 216 D HN -0.248 nan 8.370 nan 0.000 0.515 217 S N -0.983 114.572 115.700 -0.242 0.000 2.614 217 S HA 0.695 5.165 4.470 -0.001 0.000 0.288 217 S C -0.830 173.645 174.600 -0.210 0.000 1.137 217 S CA -0.862 57.212 58.200 -0.210 0.000 0.992 217 S CB 1.591 64.698 63.200 -0.155 0.000 1.026 217 S HN 0.479 nan 8.310 nan 0.000 0.486 218 K N 0.555 120.806 120.400 -0.247 0.000 2.367 218 K HA 0.869 5.189 4.320 -0.001 0.000 0.272 218 K C -0.433 175.973 176.600 -0.323 0.000 1.046 218 K CA -1.149 54.985 56.287 -0.254 0.000 0.895 218 K CB 1.487 33.838 32.500 -0.248 0.000 1.512 218 K HN 0.659 nan 8.250 nan 0.000 0.433 219 G N -0.097 108.499 108.800 -0.340 0.000 2.690 219 G HA2 0.547 4.507 3.960 -0.001 0.000 0.293 219 G HA3 0.547 4.507 3.960 -0.001 0.000 0.293 219 G C -1.890 172.774 174.900 -0.393 0.000 1.399 219 G CA -0.445 44.401 45.100 -0.422 0.000 0.890 219 G HN 0.230 nan 8.290 nan 0.000 0.485 220 Y N -0.162 119.809 120.300 -0.548 0.000 2.334 220 Y HA 0.713 5.262 4.550 -0.001 0.000 0.328 220 Y C 0.886 176.361 175.900 -0.708 0.000 1.130 220 Y CA -1.070 56.629 58.100 -0.668 0.000 1.163 220 Y CB 2.047 39.945 38.460 -0.936 0.000 1.207 220 Y HN 0.724 nan 8.280 nan 0.000 0.471 221 G N 2.209 110.939 108.800 -0.117 0.000 2.619 221 G HA2 0.629 4.589 3.960 -0.001 0.000 0.296 221 G HA3 0.629 4.589 3.960 -0.001 0.000 0.296 221 G C -1.321 173.940 174.900 0.602 0.000 1.334 221 G CA -0.943 44.292 45.100 0.226 0.000 0.934 221 G HN 0.539 nan 8.290 nan 0.000 0.476 222 I N 1.061 121.971 120.570 0.565 0.000 2.474 222 I HA 0.450 4.620 4.170 -0.001 0.000 0.287 222 I C 0.741 177.006 176.117 0.248 0.000 1.048 222 I CA -0.297 61.215 61.300 0.354 0.000 1.383 222 I CB 1.566 39.685 38.000 0.199 0.000 1.412 222 I HN 0.525 nan 8.210 nan 0.000 0.531 223 A N 4.670 127.525 122.820 0.059 0.000 2.355 223 A HA 0.872 5.192 4.320 -0.001 0.000 0.324 223 A C -0.263 177.202 177.584 -0.197 0.000 1.117 223 A CA -0.404 51.497 52.037 -0.226 0.000 0.785 223 A CB 1.408 20.122 19.000 -0.476 0.000 1.254 223 A HN 0.737 nan 8.150 nan 0.000 0.453 224 T N -0.168 114.241 114.554 -0.241 0.000 2.883 224 T HA 0.784 5.134 4.350 -0.001 0.000 0.301 224 T C -3.225 171.340 174.700 -0.225 0.000 1.158 224 T CA -1.781 60.204 62.100 -0.191 0.000 1.007 224 T CB 1.883 70.674 68.868 -0.129 0.000 1.186 224 T HN 0.450 nan 8.240 nan 0.000 0.499 225 P HA 0.210 nan 4.420 nan 0.000 0.272 225 P C -0.570 176.636 177.300 -0.157 0.000 1.230 225 P CA -0.540 62.442 63.100 -0.197 0.000 0.788 225 P CB 0.539 32.139 31.700 -0.167 0.000 0.949 226 K N 0.788 121.097 120.400 -0.150 0.000 2.489 226 K HA 0.117 4.436 4.320 -0.001 0.000 0.278 226 K C 1.573 178.123 176.600 -0.082 0.000 1.000 226 K CA 1.186 57.408 56.287 -0.109 0.000 1.012 226 K CB -0.989 31.453 32.500 -0.096 0.000 0.903 226 K HN 0.910 nan 8.250 nan 0.000 0.485 227 G N 1.455 110.217 108.800 -0.064 0.000 2.189 227 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.267 227 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.267 227 G C 0.373 175.242 174.900 -0.052 0.000 0.975 227 G CA 0.753 45.824 45.100 -0.049 0.000 0.644 227 G HN 0.661 nan 8.290 nan 0.000 0.537 228 S N 0.267 115.927 115.700 -0.067 0.000 2.558 228 S HA 0.401 4.870 4.470 -0.001 0.000 0.288 228 S C 1.880 176.450 174.600 -0.051 0.000 1.318 228 S CA 0.941 59.099 58.200 -0.069 0.000 1.056 228 S CB 0.693 63.839 63.200 -0.090 0.000 0.853 228 S HN 1.486 nan 8.310 nan 0.000 0.505 229 S N 4.385 120.056 115.700 -0.049 0.000 2.562 229 S HA 0.111 4.581 4.470 -0.001 0.000 0.221 229 S C 1.388 175.974 174.600 -0.023 0.000 0.975 229 S CA 0.104 58.285 58.200 -0.030 0.000 0.918 229 S CB -0.307 62.877 63.200 -0.028 0.000 0.772 229 S HN 0.714 nan 8.310 nan 0.000 0.531 230 L N 0.720 121.917 121.223 -0.043 0.000 2.463 230 L HA 0.277 4.617 4.340 -0.001 0.000 0.219 230 L C 2.768 179.636 176.870 -0.004 0.000 1.088 230 L CA 0.470 55.294 54.840 -0.028 0.000 0.849 230 L CB -0.983 41.017 42.059 -0.098 0.000 1.012 230 L HN 0.468 nan 8.230 nan 0.000 0.468 231 G N 1.062 109.848 108.800 -0.023 0.000 2.631 231 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.219 231 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.219 231 G C 1.362 176.269 174.900 0.012 0.000 1.214 231 G CA 1.410 46.502 45.100 -0.013 0.000 0.785 231 G HN 0.406 nan 8.290 nan 0.000 0.596 232 N N 1.413 120.121 118.700 0.013 0.000 2.058 232 N HA -0.107 4.632 4.740 -0.001 0.000 0.191 232 N C 2.601 178.130 175.510 0.032 0.000 1.037 232 N CA 1.791 54.853 53.050 0.021 0.000 0.848 232 N CB -0.369 38.128 38.487 0.016 0.000 1.021 232 N HN 0.274 nan 8.380 nan 0.000 0.422 233 A N 1.143 123.988 122.820 0.042 0.000 1.883 233 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 233 A C 2.616 180.238 177.584 0.063 0.000 1.186 233 A CA 1.717 53.789 52.037 0.058 0.000 0.624 233 A CB -0.998 18.054 19.000 0.086 0.000 0.822 233 A HN 0.221 nan 8.150 nan 0.000 0.444 234 V N 0.710 120.669 119.914 0.075 0.000 2.287 234 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 234 V C 2.457 178.585 176.094 0.056 0.000 1.053 234 V CA 2.481 64.826 62.300 0.076 0.000 1.027 234 V CB -1.123 30.744 31.823 0.074 0.000 0.646 234 V HN 0.793 nan 8.190 nan 0.000 0.447 235 N N 0.202 118.934 118.700 0.053 0.000 2.069 235 N HA -0.161 4.579 4.740 -0.001 0.000 0.191 235 N C 1.673 177.204 175.510 0.035 0.000 1.031 235 N CA 1.734 54.817 53.050 0.054 0.000 0.852 235 N CB -0.312 38.203 38.487 0.048 0.000 1.018 235 N HN 0.445 nan 8.380 nan 0.000 0.423 236 L N -0.398 120.839 121.223 0.023 0.000 2.131 236 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 236 L C 2.413 179.270 176.870 -0.023 0.000 1.092 236 L CA 1.129 55.973 54.840 0.006 0.000 0.759 236 L CB -0.620 41.445 42.059 0.010 0.000 0.903 236 L HN 0.268 nan 8.230 nan 0.000 0.435 237 A N -0.309 122.496 122.820 -0.025 0.000 1.898 237 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 237 A C 2.356 179.878 177.584 -0.103 0.000 1.181 237 A CA 1.408 53.389 52.037 -0.093 0.000 0.620 237 A CB -0.702 18.270 19.000 -0.046 0.000 0.819 237 A HN 0.161 nan 8.150 nan 0.000 0.442 238 V N 0.321 120.221 119.914 -0.022 0.000 2.287 238 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 238 V C 2.593 178.693 176.094 0.010 0.000 1.053 238 V CA 2.064 64.376 62.300 0.020 0.000 1.027 238 V CB -0.761 31.123 31.823 0.101 0.000 0.646 238 V HN 0.578 nan 8.190 nan 0.000 0.447 239 L N -0.252 120.973 121.223 0.004 0.000 2.046 239 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 239 L C 2.573 179.424 176.870 -0.032 0.000 1.077 239 L CA 2.166 57.005 54.840 -0.002 0.000 0.747 239 L CB -0.650 41.409 42.059 0.000 0.000 0.896 239 L HN 0.330 nan 8.230 nan 0.000 0.432 240 K N 0.756 121.110 120.400 -0.076 0.000 2.026 240 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 240 K C 2.090 178.614 176.600 -0.128 0.000 1.048 240 K CA 1.361 57.579 56.287 -0.115 0.000 0.929 240 K CB -0.173 32.210 32.500 -0.196 0.000 0.713 240 K HN 0.165 nan 8.250 nan 0.000 0.439 241 L N 0.856 121.984 121.223 -0.159 0.000 2.046 241 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 241 L C 2.403 179.260 176.870 -0.022 0.000 1.077 241 L CA 1.480 56.256 54.840 -0.106 0.000 0.747 241 L CB -0.654 41.349 42.059 -0.095 0.000 0.896 241 L HN 0.381 nan 8.230 nan 0.000 0.432 242 N N 0.355 119.057 118.700 0.003 0.000 2.142 242 N HA -0.201 4.539 4.740 -0.001 0.000 0.186 242 N C 1.732 177.250 175.510 0.014 0.000 1.023 242 N CA 1.425 54.493 53.050 0.030 0.000 0.852 242 N CB 0.046 38.558 38.487 0.042 0.000 0.998 242 N HN 0.285 nan 8.380 nan 0.000 0.424 243 E N -0.418 119.780 120.200 -0.002 0.000 2.204 243 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 243 E C 1.421 178.021 176.600 0.000 0.000 0.989 243 E CA 0.687 57.085 56.400 -0.003 0.000 0.824 243 E CB -0.022 29.672 29.700 -0.009 0.000 0.756 243 E HN 0.582 nan 8.360 nan 0.000 0.477 244 Q N -0.744 119.054 119.800 -0.003 0.000 2.403 244 Q HA 0.066 4.406 4.340 -0.001 0.000 0.203 244 Q C 1.003 177.014 176.000 0.018 0.000 0.932 244 Q CA 0.426 56.234 55.803 0.008 0.000 0.945 244 Q CB 0.825 29.569 28.738 0.010 0.000 1.045 244 Q HN 0.390 nan 8.270 nan 0.000 0.511 245 G N 0.982 109.794 108.800 0.021 0.000 2.179 245 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.260 245 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.260 245 G C 0.606 175.533 174.900 0.046 0.000 0.977 245 G CA 0.296 45.415 45.100 0.032 0.000 0.641 245 G HN 0.394 nan 8.290 nan 0.000 0.533 246 L N 0.385 121.633 121.223 0.042 0.000 2.093 246 L HA 0.123 4.463 4.340 -0.001 0.000 0.208 246 L C 2.785 179.698 176.870 0.070 0.000 1.085 246 L CA 2.372 57.240 54.840 0.048 0.000 0.755 246 L CB -0.785 41.293 42.059 0.032 0.000 0.904 246 L HN 0.486 nan 8.230 nan 0.000 0.435 247 L N -0.410 120.866 121.223 0.089 0.000 2.046 247 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 247 L C 2.309 179.307 176.870 0.212 0.000 1.077 247 L CA 1.442 56.384 54.840 0.170 0.000 0.747 247 L CB -0.727 41.451 42.059 0.199 0.000 0.896 247 L HN 0.267 nan 8.230 nan 0.000 0.432 248 D N 0.004 120.487 120.400 0.138 0.000 2.144 248 D HA -0.175 4.464 4.640 -0.001 0.000 0.200 248 D C 2.107 178.494 176.300 0.145 0.000 0.978 248 D CA 1.037 55.110 54.000 0.122 0.000 0.833 248 D CB 0.062 40.903 40.800 0.068 0.000 0.961 248 D HN 0.242 nan 8.370 nan 0.000 0.470 249 K N 0.612 121.087 120.400 0.125 0.000 2.057 249 K HA -0.054 4.266 4.320 -0.001 0.000 0.207 249 K C 2.242 178.947 176.600 0.174 0.000 1.049 249 K CA 0.620 56.978 56.287 0.118 0.000 0.931 249 K CB -0.033 32.514 32.500 0.079 0.000 0.714 249 K HN 0.066 nan 8.250 nan 0.000 0.440 250 L N 0.561 121.913 121.223 0.216 0.000 2.093 250 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 250 L C 2.480 179.742 176.870 0.654 0.000 1.085 250 L CA 0.990 56.032 54.840 0.337 0.000 0.755 250 L CB -0.371 41.725 42.059 0.062 0.000 0.904 250 L HN 0.152 nan 8.230 nan 0.000 0.435 251 K N 1.131 121.879 120.400 0.581 0.000 2.002 251 K HA -0.233 4.087 4.320 -0.001 0.000 0.209 251 K C 1.824 178.728 176.600 0.506 0.000 1.048 251 K CA 2.010 58.568 56.287 0.452 0.000 0.930 251 K CB -0.375 32.180 32.500 0.092 0.000 0.714 251 K HN 0.109 nan 8.250 nan 0.000 0.438 252 N N 0.472 119.397 118.700 0.375 0.000 2.104 252 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 252 N C 1.636 177.354 175.510 0.347 0.000 1.024 252 N CA 1.784 55.077 53.050 0.405 0.000 0.853 252 N CB -0.116 38.510 38.487 0.233 0.000 1.008 252 N HN 0.328 nan 8.380 nan 0.000 0.424 253 K N -0.728 119.806 120.400 0.223 0.000 2.009 253 K HA -0.163 4.157 4.320 -0.001 0.000 0.210 253 K C 1.550 178.083 176.600 -0.111 0.000 1.049 253 K CA 1.704 57.977 56.287 -0.025 0.000 0.929 253 K CB -0.368 32.014 32.500 -0.198 0.000 0.714 253 K HN 0.328 nan 8.250 nan 0.000 0.440 254 W N -0.741 120.748 121.300 0.315 0.000 2.584 254 W HA 0.005 4.664 4.660 -0.000 0.000 0.264 254 W C 1.954 178.520 176.519 0.078 0.000 1.264 254 W CA -0.317 57.139 57.345 0.185 0.000 1.306 254 W CB 0.020 29.572 29.460 0.152 0.000 1.110 254 W HN 0.241 nan 8.180 nan 0.000 0.606 255 W N -2.224 119.151 121.300 0.125 0.000 2.644 255 W HA -0.019 4.640 4.660 -0.001 0.000 0.279 255 W C 1.425 177.636 176.519 -0.513 0.000 1.164 255 W CA 0.868 58.099 57.345 -0.190 0.000 1.457 255 W CB -0.629 28.578 29.460 -0.422 0.000 1.087 255 W HN -0.068 nan 8.180 nan 0.000 0.573 256 Y N 0.177 120.672 120.300 0.326 0.000 2.382 256 Y HA -0.000 4.549 4.550 -0.000 0.000 0.292 256 Y C 2.113 178.065 175.900 0.086 0.000 1.151 256 Y CA 0.438 58.641 58.100 0.172 0.000 1.198 256 Y CB -1.052 37.497 38.460 0.148 0.000 1.195 256 Y HN -0.290 nan 8.280 nan 0.000 0.530 257 D N 0.808 121.323 120.400 0.191 0.000 2.190 257 D HA -0.151 4.489 4.640 -0.001 0.000 0.200 257 D C 1.011 177.316 176.300 0.007 0.000 0.992 257 D CA 1.518 55.558 54.000 0.068 0.000 0.854 257 D CB -0.205 40.596 40.800 0.002 0.000 0.936 257 D HN 0.324 nan 8.370 nan 0.000 0.462 258 K N 0.308 120.699 120.400 -0.015 0.000 2.437 258 K HA 0.246 4.566 4.320 -0.001 0.000 0.205 258 K C 0.918 177.514 176.600 -0.008 0.000 1.026 258 K CA -0.326 55.942 56.287 -0.032 0.000 1.153 258 K CB 1.051 33.513 32.500 -0.063 0.000 0.863 258 K HN -0.016 nan 8.250 nan 0.000 0.502 259 G N 1.021 109.823 108.800 0.004 0.000 2.634 259 G HA2 0.002 3.962 3.960 -0.001 0.000 0.255 259 G HA3 0.002 3.962 3.960 -0.001 0.000 0.255 259 G C 0.033 174.923 174.900 -0.015 0.000 1.205 259 G CA -0.305 44.780 45.100 -0.024 0.000 0.884 259 G HN 0.276 nan 8.290 nan 0.000 0.549 260 E N -1.291 118.889 120.200 -0.033 0.000 2.676 260 E HA 0.191 4.540 4.350 -0.001 0.000 0.222 260 E C -0.236 176.360 176.600 -0.006 0.000 0.968 260 E CA -0.305 56.083 56.400 -0.020 0.000 1.090 260 E CB 0.655 30.333 29.700 -0.037 0.000 1.066 260 E HN 0.344 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.604 118.600 0.007 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 261 c CA 0.000 56.341 56.329 0.021 0.000 1.963 261 c CB 0.000 42.520 42.510 0.017 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568