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 2ib6_1_E DATA FIRST_RESID 5 DATA SEQUENCE ISDNVRIKLY XEGTVNNHHF XCEAEGEGKP YEGTQXENIK VTKGGPLPFS DATA SEQUENCE FDILTPNCXX XSVAITKYTS GIPDYFKQSF PEGFTWERTT IYEDGAYLTT DATA SEQUENCE QQETKLDGNC LVYNIKILGC NFPPNGPVXQ KKTQGWEPCC EXRYTRDGVL DATA SEQUENCE CGQTLXALKC ADGNHLTCHL RTTYRSKKAA KALQXPPFHF SDHRPEIVKV DATA SEQUENCE SENGTLFEQH ESSVARYCQT CPSKLGHN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.221 176.117 0.173 0.000 1.063 5 I CA 0.000 61.311 61.300 0.018 0.000 1.566 5 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 6 S N 2.782 118.539 115.700 0.094 0.000 2.624 6 S HA 0.224 4.694 4.470 0.000 0.000 0.263 6 S C 0.560 175.307 174.600 0.244 0.000 1.287 6 S CA 0.332 58.610 58.200 0.130 0.000 0.990 6 S CB 1.133 64.360 63.200 0.045 0.000 0.950 6 S HN 0.706 nan 8.310 nan 0.000 0.561 7 D N -0.608 119.908 120.400 0.194 0.000 2.349 7 D HA 0.070 4.710 4.640 0.000 0.000 0.224 7 D C -0.555 175.834 176.300 0.149 0.000 1.029 7 D CA 0.193 54.343 54.000 0.250 0.000 0.879 7 D CB -0.834 40.030 40.800 0.107 0.000 0.906 7 D HN 0.494 nan 8.370 nan 0.000 0.528 8 N N -0.443 118.310 118.700 0.089 0.000 2.533 8 N HA 0.403 5.143 4.740 0.000 0.000 0.289 8 N C -1.307 174.213 175.510 0.017 0.000 1.103 8 N CA -0.746 52.333 53.050 0.048 0.000 0.877 8 N CB 2.754 41.260 38.487 0.033 0.000 1.419 8 N HN 0.040 nan 8.380 nan 0.000 0.517 9 V N -0.491 119.423 119.914 -0.001 0.000 3.001 9 V HA 0.684 4.804 4.120 0.000 0.000 0.314 9 V C -0.086 175.979 176.094 -0.049 0.000 1.099 9 V CA -1.013 61.265 62.300 -0.038 0.000 0.989 9 V CB 2.075 33.858 31.823 -0.067 0.000 1.040 9 V HN 0.434 nan 8.190 nan 0.000 0.434 10 R N 1.701 122.159 120.500 -0.069 0.000 2.532 10 R HA 0.796 5.136 4.340 0.000 0.000 0.272 10 R C -0.947 175.279 176.300 -0.123 0.000 1.032 10 R CA -0.605 55.449 56.100 -0.077 0.000 1.089 10 R CB 1.651 31.911 30.300 -0.066 0.000 1.098 10 R HN 0.747 nan 8.270 nan 0.000 0.526 11 I N 1.300 121.788 120.570 -0.136 0.000 2.582 11 I HA 0.354 4.524 4.170 0.000 0.000 0.292 11 I C -0.703 175.288 176.117 -0.210 0.000 1.066 11 I CA -0.763 60.403 61.300 -0.223 0.000 1.053 11 I CB 2.203 40.077 38.000 -0.210 0.000 1.241 11 I HN 0.340 nan 8.210 nan 0.000 0.421 12 K N 6.592 126.827 120.400 -0.274 0.000 2.443 12 K HA 0.683 5.003 4.320 0.000 0.000 0.252 12 K C -1.476 174.931 176.600 -0.322 0.000 0.933 12 K CA -0.667 55.459 56.287 -0.270 0.000 0.792 12 K CB 3.226 35.608 32.500 -0.196 0.000 1.185 12 K HN 0.449 nan 8.250 nan 0.000 0.425 13 L N 3.172 124.181 121.223 -0.358 0.000 2.386 13 L HA 0.578 4.918 4.340 0.000 0.000 0.271 13 L C -1.668 174.959 176.870 -0.406 0.000 0.993 13 L CA -0.563 54.163 54.840 -0.190 0.000 0.819 13 L CB 1.134 43.239 42.059 0.078 0.000 1.294 13 L HN 0.624 nan 8.230 nan 0.000 0.414 17 G N 0.849 109.127 108.800 -0.871 0.000 2.600 17 G HA2 0.637 4.597 3.960 0.000 0.000 0.293 17 G HA3 0.637 4.597 3.960 0.000 0.000 0.293 17 G C -1.428 172.985 174.900 -0.812 0.000 1.408 17 G CA -0.379 44.241 45.100 -0.800 0.000 0.782 17 G HN 0.306 nan 8.290 nan 0.000 0.482 18 T N -0.005 114.413 114.554 -0.228 0.000 3.109 18 T HA 0.546 4.896 4.350 0.000 0.000 0.311 18 T C -1.095 173.734 174.700 0.214 0.000 1.011 18 T CA -0.309 61.835 62.100 0.075 0.000 1.026 18 T CB 1.636 70.561 68.868 0.095 0.000 1.047 18 T HN 0.604 nan 8.240 nan 0.000 0.448 19 V N 4.009 124.128 119.914 0.341 0.000 2.483 19 V HA 0.469 4.589 4.120 0.000 0.000 0.297 19 V C 0.633 176.816 176.094 0.148 0.000 1.027 19 V CA -0.901 61.481 62.300 0.136 0.000 0.855 19 V CB 1.373 33.016 31.823 -0.300 0.000 0.995 19 V HN 1.100 nan 8.190 nan 0.000 0.424 20 N N 4.685 123.480 118.700 0.159 0.000 2.727 20 N HA -0.255 4.485 4.740 0.000 0.000 0.249 20 N C 0.827 176.447 175.510 0.184 0.000 1.048 20 N CA 0.910 54.060 53.050 0.167 0.000 0.714 20 N CB -0.685 37.886 38.487 0.140 0.000 0.959 20 N HN 1.027 nan 8.380 nan 0.000 0.544 21 N N -0.744 118.062 118.700 0.178 0.000 2.850 21 N HA -0.253 4.487 4.740 0.000 0.000 0.249 21 N C -0.881 174.759 175.510 0.218 0.000 1.060 21 N CA 0.663 53.810 53.050 0.161 0.000 0.825 21 N CB -0.711 37.850 38.487 0.124 0.000 1.132 21 N HN 0.520 nan 8.380 nan 0.000 0.564 22 H N 0.709 119.909 119.070 0.218 0.000 2.595 22 H HA 0.164 4.721 4.556 0.000 0.000 0.313 22 H C -0.774 174.784 175.328 0.382 0.000 1.023 22 H CA -0.216 56.004 56.048 0.286 0.000 1.218 22 H CB 0.483 30.442 29.762 0.327 0.000 1.403 22 H HN 0.299 nan 8.280 nan 0.000 0.477 23 H N 5.851 124.824 119.070 -0.161 0.000 2.652 23 H HA 0.312 4.868 4.556 0.000 0.000 0.349 23 H C -0.884 174.441 175.328 -0.006 0.000 1.099 23 H CA 0.208 56.188 56.048 -0.114 0.000 1.417 23 H CB 0.084 29.764 29.762 -0.137 0.000 1.457 23 H HN 0.522 nan 8.280 nan 0.000 0.568 27 E N 0.424 120.703 120.200 0.131 0.000 2.343 27 E HA 0.748 5.098 4.350 0.000 0.000 0.278 27 E C -0.969 175.637 176.600 0.010 0.000 0.910 27 E CA -0.335 56.080 56.400 0.024 0.000 0.757 27 E CB 2.355 32.069 29.700 0.024 0.000 1.218 27 E HN 0.971 nan 8.360 nan 0.000 0.435 28 A N 2.646 125.426 122.820 -0.067 0.000 2.587 28 A HA 0.661 4.982 4.320 0.000 0.000 0.293 28 A C -1.352 176.179 177.584 -0.089 0.000 1.087 28 A CA -0.673 51.348 52.037 -0.027 0.000 0.692 28 A CB 1.726 20.759 19.000 0.054 0.000 1.291 28 A HN 0.548 nan 8.150 nan 0.000 0.407 29 E N -0.115 120.052 120.200 -0.056 0.000 2.272 29 E HA 0.624 4.974 4.350 0.000 0.000 0.269 29 E C -0.046 176.524 176.600 -0.049 0.000 0.877 29 E CA -0.558 55.800 56.400 -0.070 0.000 0.755 29 E CB 2.468 32.133 29.700 -0.058 0.000 1.192 29 E HN 1.067 nan 8.360 nan 0.000 0.422 30 G N 1.758 110.521 108.800 -0.061 0.000 2.664 30 G HA2 0.560 4.520 3.960 0.000 0.000 0.303 30 G HA3 0.560 4.520 3.960 0.000 0.000 0.303 30 G C -1.460 173.407 174.900 -0.055 0.000 1.243 30 G CA -0.636 44.433 45.100 -0.052 0.000 0.826 30 G HN 0.563 nan 8.290 nan 0.000 0.498 31 E N -2.056 118.116 120.200 -0.046 0.000 2.429 31 E HA 0.657 5.007 4.350 0.000 0.000 0.280 31 E C -0.613 175.978 176.600 -0.014 0.000 1.068 31 E CA -0.873 55.507 56.400 -0.034 0.000 0.837 31 E CB 1.658 31.345 29.700 -0.022 0.000 1.357 31 E HN 1.511 nan 8.360 nan 0.000 0.455 32 G N 0.362 109.162 108.800 0.001 0.000 2.646 32 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 32 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 32 G C -1.675 173.248 174.900 0.038 0.000 1.445 32 G CA -1.057 44.058 45.100 0.025 0.000 0.814 32 G HN 0.305 nan 8.290 nan 0.000 0.495 33 K N 2.024 122.457 120.400 0.056 0.000 2.419 33 K HA 0.281 4.601 4.320 0.000 0.000 0.244 33 K C -1.997 174.648 176.600 0.074 0.000 1.045 33 K CA -1.652 54.685 56.287 0.084 0.000 1.004 33 K CB 2.722 35.279 32.500 0.094 0.000 1.376 33 K HN 0.074 nan 8.250 nan 0.000 0.460 34 P HA -0.209 nan 4.420 nan 0.000 0.218 34 P C 0.403 177.577 177.300 -0.210 0.000 1.154 34 P CA 1.542 64.566 63.100 -0.127 0.000 0.872 34 P CB 0.079 31.621 31.700 -0.264 0.000 0.790 35 Y N -1.359 118.987 120.300 0.077 0.000 2.523 35 Y HA 0.032 4.582 4.550 0.000 0.000 0.279 35 Y C 2.160 178.098 175.900 0.064 0.000 1.139 35 Y CA 0.472 58.618 58.100 0.076 0.000 1.296 35 Y CB -0.433 38.064 38.460 0.062 0.000 1.045 35 Y HN -0.046 nan 8.280 nan 0.000 0.538 36 E N -0.554 119.749 120.200 0.171 0.000 2.400 36 E HA 0.117 4.467 4.350 0.000 0.000 0.195 36 E C 1.754 178.401 176.600 0.078 0.000 1.012 36 E CA 0.796 57.265 56.400 0.116 0.000 0.875 36 E CB 0.013 29.773 29.700 0.101 0.000 0.859 36 E HN 0.424 nan 8.360 nan 0.000 0.498 37 G N 2.234 111.070 108.800 0.061 0.000 2.147 37 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 37 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 37 G C 0.396 175.323 174.900 0.044 0.000 1.005 37 G CA 0.799 45.920 45.100 0.034 0.000 0.713 37 G HN 0.333 nan 8.290 nan 0.000 0.515 38 T N -2.875 111.715 114.554 0.060 0.000 2.856 38 T HA 0.785 5.135 4.350 0.000 0.000 0.283 38 T C -0.578 174.162 174.700 0.067 0.000 1.008 38 T CA 0.013 62.158 62.100 0.075 0.000 0.997 38 T CB 2.926 71.846 68.868 0.086 0.000 0.992 38 T HN 0.744 nan 8.240 nan 0.000 0.454 42 N N 2.018 120.728 118.700 0.017 0.000 2.609 42 N HA 0.338 5.078 4.740 0.000 0.000 0.234 42 N C -0.909 174.633 175.510 0.053 0.000 1.001 42 N CA -0.231 52.837 53.050 0.030 0.000 0.926 42 N CB 0.742 39.232 38.487 0.005 0.000 1.130 42 N HN 0.222 nan 8.380 nan 0.000 0.510 43 I N 1.676 122.309 120.570 0.105 0.000 2.342 43 I HA 0.237 4.407 4.170 0.000 0.000 0.291 43 I C 0.331 176.526 176.117 0.130 0.000 1.010 43 I CA -0.379 61.012 61.300 0.151 0.000 1.308 43 I CB 0.812 38.980 38.000 0.280 0.000 1.400 43 I HN 0.179 nan 8.210 nan 0.000 0.488 44 K N 5.783 126.254 120.400 0.118 0.000 2.270 44 K HA 0.426 4.746 4.320 0.000 0.000 0.255 44 K C -1.132 175.560 176.600 0.153 0.000 0.936 44 K CA -0.697 55.646 56.287 0.094 0.000 0.809 44 K CB 2.189 34.717 32.500 0.046 0.000 1.131 44 K HN 0.336 nan 8.250 nan 0.000 0.427 45 V N 4.766 124.777 119.914 0.161 0.000 2.356 45 V HA 0.022 4.142 4.120 0.000 0.000 0.258 45 V C 1.605 177.778 176.094 0.133 0.000 1.065 45 V CA 0.058 62.473 62.300 0.192 0.000 0.935 45 V CB 0.212 32.149 31.823 0.190 0.000 1.061 45 V HN 0.922 nan 8.190 nan 0.000 0.484 46 T N 1.226 115.861 114.554 0.136 0.000 3.055 46 T HA 0.063 4.413 4.350 0.000 0.000 0.265 46 T C 0.579 175.339 174.700 0.099 0.000 1.111 46 T CA 0.400 62.563 62.100 0.104 0.000 1.118 46 T CB 0.281 69.212 68.868 0.105 0.000 0.909 46 T HN 0.511 nan 8.240 nan 0.000 0.501 47 K N -0.570 119.902 120.400 0.119 0.000 2.543 47 K HA 0.469 4.789 4.320 0.000 0.000 0.255 47 K C 0.254 176.940 176.600 0.142 0.000 0.934 47 K CA -0.053 56.298 56.287 0.106 0.000 0.810 47 K CB 1.229 33.779 32.500 0.083 0.000 1.315 47 K HN 0.173 nan 8.250 nan 0.000 0.433 48 G N 1.593 110.478 108.800 0.142 0.000 2.157 48 G HA2 -0.191 3.769 3.960 0.000 0.000 0.248 48 G HA3 -0.191 3.769 3.960 0.000 0.000 0.248 48 G C 0.176 175.224 174.900 0.247 0.000 0.979 48 G CA -0.050 45.187 45.100 0.228 0.000 0.650 48 G HN 0.884 nan 8.290 nan 0.000 0.529 49 G N -0.129 108.751 108.800 0.133 0.000 2.410 49 G HA2 0.703 4.663 3.960 0.000 0.000 0.330 49 G HA3 0.703 4.663 3.960 0.000 0.000 0.330 49 G C -1.931 172.989 174.900 0.033 0.000 1.142 49 G CA -1.018 44.118 45.100 0.060 0.000 0.902 49 G HN 0.193 nan 8.290 nan 0.000 0.491 50 P HA 0.188 nan 4.420 nan 0.000 0.268 50 P C -0.035 177.183 177.300 -0.137 0.000 1.205 50 P CA -0.255 62.816 63.100 -0.047 0.000 0.771 50 P CB 0.700 32.369 31.700 -0.052 0.000 0.858 51 L N 5.334 126.400 121.223 -0.262 0.000 2.456 51 L HA 0.145 4.485 4.340 0.000 0.000 0.272 51 L C -0.997 175.483 176.870 -0.650 0.000 1.189 51 L CA -1.222 53.224 54.840 -0.657 0.000 0.846 51 L CB 0.241 41.628 42.059 -1.121 0.000 1.111 51 L HN 0.392 nan 8.230 nan 0.000 0.475 52 P HA 0.011 nan 4.420 nan 0.000 0.256 52 P C -0.738 176.431 177.300 -0.217 0.000 1.335 52 P CA 0.445 63.316 63.100 -0.383 0.000 0.808 52 P CB -0.226 31.275 31.700 -0.332 0.000 1.305 53 F N -3.514 116.289 119.950 -0.245 0.000 2.711 53 F HA 0.598 5.125 4.527 0.000 0.000 0.313 53 F C -0.354 175.330 175.800 -0.194 0.000 1.141 53 F CA -2.017 55.839 58.000 -0.240 0.000 0.941 53 F CB 0.371 39.157 39.000 -0.357 0.000 1.349 53 F HN -0.387 nan 8.300 nan 0.000 0.464 54 S N 0.992 116.769 115.700 0.128 0.000 2.533 54 S HA 0.114 4.584 4.470 0.000 0.000 0.282 54 S C 0.630 175.293 174.600 0.105 0.000 1.304 54 S CA -0.376 57.864 58.200 0.066 0.000 1.063 54 S CB -0.176 63.029 63.200 0.007 0.000 0.881 54 S HN 0.664 nan 8.310 nan 0.000 0.493 55 F N 4.180 124.043 119.950 -0.144 0.000 2.408 55 F HA -0.058 4.469 4.527 0.000 0.000 0.300 55 F C 1.625 177.347 175.800 -0.131 0.000 1.090 55 F CA 1.416 59.235 58.000 -0.303 0.000 1.427 55 F CB -0.088 38.364 39.000 -0.914 0.000 1.070 55 F HN 0.655 nan 8.300 nan 0.000 0.549 56 D N 0.921 121.339 120.400 0.030 0.000 2.158 56 D HA -0.245 4.395 4.640 0.000 0.000 0.197 56 D C 2.340 178.837 176.300 0.328 0.000 0.995 56 D CA 1.992 56.078 54.000 0.142 0.000 0.846 56 D CB -0.572 40.179 40.800 -0.081 0.000 0.941 56 D HN 0.577 nan 8.370 nan 0.000 0.456 57 I N -2.153 118.511 120.570 0.155 0.000 2.756 57 I HA -0.122 4.048 4.170 0.000 0.000 0.262 57 I C 1.891 178.057 176.117 0.082 0.000 1.225 57 I CA 0.853 62.307 61.300 0.256 0.000 1.472 57 I CB -0.265 37.742 38.000 0.013 0.000 1.094 57 I HN -0.075 nan 8.210 nan 0.000 0.454 58 L N 0.539 121.638 121.223 -0.206 0.000 2.249 58 L HA -0.004 4.337 4.340 0.000 0.000 0.207 58 L C 2.601 179.336 176.870 -0.226 0.000 1.090 58 L CA 0.796 55.441 54.840 -0.325 0.000 0.802 58 L CB -0.911 40.681 42.059 -0.778 0.000 0.947 58 L HN 0.199 nan 8.230 nan 0.000 0.453 59 T N 1.363 115.797 114.554 -0.200 0.000 2.592 59 T HA -0.146 4.204 4.350 0.000 0.000 0.267 59 T C -0.567 174.150 174.700 0.029 0.000 1.060 59 T CA 2.038 64.152 62.100 0.023 0.000 1.167 59 T CB -1.310 67.675 68.868 0.195 0.000 0.863 59 T HN 0.285 nan 8.240 nan 0.000 0.431 60 P HA -0.029 nan 4.420 nan 0.000 0.229 60 P C 0.732 178.050 177.300 0.030 0.000 1.150 60 P CA 0.876 63.916 63.100 -0.101 0.000 0.765 60 P CB -0.146 31.337 31.700 -0.361 0.000 0.783 61 N N -0.956 117.809 118.700 0.108 0.000 2.392 61 N HA 0.007 4.747 4.740 0.000 0.000 0.177 61 N C 0.895 176.550 175.510 0.243 0.000 1.066 61 N CA 0.240 53.448 53.050 0.262 0.000 0.895 61 N CB -0.090 38.516 38.487 0.198 0.000 0.988 61 N HN 0.225 nan 8.380 nan 0.000 0.457 67 V N -1.531 118.147 119.914 -0.394 0.000 3.186 67 V HA 0.101 4.221 4.120 0.000 0.000 0.270 67 V C 1.973 177.689 176.094 -0.630 0.000 1.149 67 V CA 1.717 63.523 62.300 -0.823 0.000 1.160 67 V CB -1.115 29.660 31.823 -1.747 0.000 0.758 67 V HN 0.764 nan 8.190 nan 0.000 0.516 68 A N 0.339 123.121 122.820 -0.063 0.000 2.081 68 A HA 0.409 4.729 4.320 0.000 0.000 0.214 68 A C 1.343 178.977 177.584 0.083 0.000 1.158 68 A CA 0.376 52.521 52.037 0.181 0.000 0.724 68 A CB -0.305 19.037 19.000 0.571 0.000 0.826 68 A HN 0.588 nan 8.150 nan 0.000 0.463 69 I N 1.868 122.459 120.570 0.035 0.000 2.243 69 I HA 0.219 4.389 4.170 0.000 0.000 0.289 69 I C -0.780 175.317 176.117 -0.033 0.000 1.140 69 I CA 0.164 61.472 61.300 0.013 0.000 1.289 69 I CB 0.107 38.139 38.000 0.054 0.000 1.498 69 I HN -0.048 nan 8.210 nan 0.000 0.561 70 T N 3.269 117.814 114.554 -0.014 0.000 2.993 70 T HA 0.187 4.537 4.350 0.000 0.000 0.312 70 T C -0.412 174.322 174.700 0.057 0.000 1.115 70 T CA -0.840 61.253 62.100 -0.012 0.000 1.027 70 T CB 2.367 71.211 68.868 -0.039 0.000 1.116 70 T HN 0.349 nan 8.240 nan 0.000 0.464 71 K N 2.800 123.210 120.400 0.018 0.000 2.292 71 K HA 0.244 4.564 4.320 0.000 0.000 0.290 71 K C -1.132 175.472 176.600 0.006 0.000 1.083 71 K CA -0.298 56.022 56.287 0.055 0.000 0.918 71 K CB 0.103 32.629 32.500 0.043 0.000 1.089 71 K HN 0.521 nan 8.250 nan 0.000 0.473 72 Y N 3.420 123.718 120.300 -0.003 0.000 2.452 72 Y HA 0.050 4.600 4.550 0.000 0.000 0.348 72 Y C 0.927 176.814 175.900 -0.022 0.000 0.985 72 Y CA 0.196 58.276 58.100 -0.033 0.000 1.214 72 Y CB 0.870 39.303 38.460 -0.045 0.000 1.136 72 Y HN 0.667 nan 8.280 nan 0.000 0.523 73 T N -1.354 113.172 114.554 -0.046 0.000 2.893 73 T HA 0.364 4.714 4.350 0.000 0.000 0.279 73 T C 0.696 175.384 174.700 -0.020 0.000 0.991 73 T CA -0.304 61.790 62.100 -0.009 0.000 0.950 73 T CB 1.150 70.003 68.868 -0.025 0.000 1.223 73 T HN 0.556 nan 8.240 nan 0.000 0.585 74 S N -0.527 115.193 115.700 0.032 0.000 3.402 74 S HA -0.152 4.318 4.470 0.000 0.000 0.329 74 S C 1.384 176.046 174.600 0.103 0.000 1.194 74 S CA 1.459 59.712 58.200 0.088 0.000 0.951 74 S CB -2.080 61.205 63.200 0.141 0.000 0.975 74 S HN 2.299 nan 8.310 nan 0.000 0.574 75 G N 0.025 108.870 108.800 0.075 0.000 2.168 75 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 75 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 75 G C 0.080 175.016 174.900 0.060 0.000 0.997 75 G CA 0.327 45.473 45.100 0.077 0.000 0.708 75 G HN 0.792 nan 8.290 nan 0.000 0.520 76 I N 2.774 123.352 120.570 0.015 0.000 2.587 76 I HA 0.133 4.303 4.170 0.000 0.000 0.284 76 I C -1.151 174.955 176.117 -0.018 0.000 1.134 76 I CA -1.551 59.715 61.300 -0.058 0.000 1.410 76 I CB 0.463 38.294 38.000 -0.281 0.000 1.392 76 I HN -0.030 nan 8.210 nan 0.000 0.545 77 P HA -0.111 nan 4.420 nan 0.000 0.261 77 P C -0.621 176.452 177.300 -0.378 0.000 1.173 77 P CA 0.132 63.142 63.100 -0.150 0.000 0.760 77 P CB 0.509 32.151 31.700 -0.097 0.000 0.783 78 D N 2.513 122.616 120.400 -0.494 0.000 2.479 78 D HA 0.012 4.652 4.640 0.000 0.000 0.218 78 D C 0.944 176.905 176.300 -0.566 0.000 1.131 78 D CA -0.598 52.870 54.000 -0.887 0.000 0.916 78 D CB -0.189 40.215 40.800 -0.660 0.000 1.022 78 D HN 0.317 nan 8.370 nan 0.000 0.515 79 Y N 3.551 123.396 120.300 -0.759 0.000 2.241 79 Y HA -0.282 4.268 4.550 0.000 0.000 0.286 79 Y C 1.044 176.407 175.900 -0.894 0.000 1.166 79 Y CA 1.802 59.425 58.100 -0.795 0.000 1.203 79 Y CB -0.033 37.836 38.460 -0.985 0.000 0.977 79 Y HN 0.347 nan 8.280 nan 0.000 0.529 80 F N -0.180 119.487 119.950 -0.471 0.000 2.118 80 F HA -0.040 4.487 4.527 0.000 0.000 0.293 80 F C 2.266 177.812 175.800 -0.424 0.000 1.102 80 F CA 1.238 58.880 58.000 -0.597 0.000 1.247 80 F CB -0.572 38.107 39.000 -0.535 0.000 1.017 80 F HN -0.268 nan 8.300 nan 0.000 0.475 81 K N 0.277 120.631 120.400 -0.076 0.000 2.147 81 K HA -0.180 4.140 4.320 0.000 0.000 0.205 81 K C 1.954 178.534 176.600 -0.034 0.000 1.049 81 K CA 1.203 57.523 56.287 0.056 0.000 0.936 81 K CB -0.331 32.187 32.500 0.029 0.000 0.722 81 K HN 0.406 nan 8.250 nan 0.000 0.446 82 Q N 0.134 119.816 119.800 -0.196 0.000 2.224 82 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 82 Q C 1.882 177.745 176.000 -0.229 0.000 0.970 82 Q CA 1.041 56.729 55.803 -0.191 0.000 0.865 82 Q CB 0.103 28.682 28.738 -0.264 0.000 0.922 82 Q HN 0.179 nan 8.270 nan 0.000 0.445 83 S N 0.113 115.582 115.700 -0.384 0.000 2.474 83 S HA -0.029 4.441 4.470 0.000 0.000 0.235 83 S C 0.304 174.756 174.600 -0.247 0.000 0.997 83 S CA 0.487 58.472 58.200 -0.358 0.000 0.949 83 S CB -0.072 62.927 63.200 -0.335 0.000 0.766 83 S HN 0.194 nan 8.310 nan 0.000 0.517 84 F N 2.008 121.994 119.950 0.059 0.000 2.382 84 F HA 0.227 4.754 4.527 0.000 0.000 0.331 84 F C -0.868 174.944 175.800 0.021 0.000 1.121 84 F CA -2.223 55.806 58.000 0.049 0.000 1.183 84 F CB 0.390 39.426 39.000 0.060 0.000 1.207 84 F HN -0.064 nan 8.300 nan 0.000 0.555 85 P HA -0.075 nan 4.420 nan 0.000 0.229 85 P C 0.682 178.110 177.300 0.213 0.000 1.160 85 P CA 1.048 64.293 63.100 0.241 0.000 0.777 85 P CB 0.240 32.012 31.700 0.120 0.000 0.814 86 E N 0.634 120.908 120.200 0.124 0.000 2.065 86 E HA 0.029 4.379 4.350 0.000 0.000 0.201 86 E C 1.453 178.104 176.600 0.085 0.000 1.016 86 E CA 1.826 58.271 56.400 0.074 0.000 0.818 86 E CB -0.909 28.806 29.700 0.025 0.000 0.749 86 E HN 0.415 nan 8.360 nan 0.000 0.453 87 G N -1.084 107.755 108.800 0.065 0.000 2.526 87 G HA2 0.134 4.094 3.960 0.000 0.000 0.250 87 G HA3 0.134 4.094 3.960 0.000 0.000 0.250 87 G C -0.748 174.150 174.900 -0.003 0.000 1.289 87 G CA -0.583 44.506 45.100 -0.019 0.000 0.947 87 G HN 0.504 nan 8.290 nan 0.000 0.517 88 F N -2.693 117.276 119.950 0.032 0.000 2.807 88 F HA 0.880 5.407 4.527 0.000 0.000 0.316 88 F C -0.174 175.720 175.800 0.157 0.000 1.162 88 F CA -0.146 57.895 58.000 0.068 0.000 0.910 88 F CB 1.108 40.140 39.000 0.054 0.000 1.314 88 F HN 1.571 nan 8.300 nan 0.000 0.454 89 T N -1.526 113.342 114.554 0.524 0.000 2.887 89 T HA 0.828 5.178 4.350 0.000 0.000 0.292 89 T C -1.652 173.386 174.700 0.563 0.000 1.087 89 T CA -0.563 61.750 62.100 0.356 0.000 1.009 89 T CB 2.592 71.540 68.868 0.134 0.000 1.203 89 T HN 1.544 nan 8.240 nan 0.000 0.518 90 W N 0.495 121.946 121.300 0.252 0.000 3.248 90 W HA 0.680 5.340 4.660 0.000 0.000 0.311 90 W C -1.628 174.899 176.519 0.014 0.000 1.258 90 W CA -0.951 56.474 57.345 0.135 0.000 1.191 90 W CB 0.942 30.537 29.460 0.225 0.000 1.389 90 W HN 1.067 nan 8.180 nan 0.000 0.561 91 E N 2.358 122.725 120.200 0.280 0.000 2.317 91 E HA 0.806 5.156 4.350 0.000 0.000 0.270 91 E C -1.386 175.328 176.600 0.191 0.000 0.885 91 E CA -1.129 55.353 56.400 0.137 0.000 0.760 91 E CB 3.673 33.395 29.700 0.037 0.000 1.227 91 E HN 0.570 nan 8.360 nan 0.000 0.434 92 R N 1.004 121.612 120.500 0.180 0.000 2.692 92 R HA 0.408 4.748 4.340 0.000 0.000 0.269 92 R C -1.690 174.669 176.300 0.098 0.000 1.030 92 R CA -0.429 55.751 56.100 0.133 0.000 0.882 92 R CB 2.586 33.026 30.300 0.233 0.000 1.250 92 R HN 0.647 nan 8.270 nan 0.000 0.465 93 T N 1.834 116.418 114.554 0.051 0.000 2.879 93 T HA 0.361 4.712 4.350 0.000 0.000 0.290 93 T C -1.153 173.558 174.700 0.018 0.000 0.993 93 T CA -0.370 61.769 62.100 0.065 0.000 0.975 93 T CB 1.734 70.644 68.868 0.071 0.000 0.981 93 T HN 0.479 nan 8.240 nan 0.000 0.439 94 T N 3.892 118.469 114.554 0.038 0.000 2.758 94 T HA 0.537 4.888 4.350 0.000 0.000 0.285 94 T C -0.184 174.432 174.700 -0.140 0.000 0.981 94 T CA -0.472 61.590 62.100 -0.063 0.000 0.965 94 T CB 0.231 69.084 68.868 -0.025 0.000 0.927 94 T HN 0.310 nan 8.240 nan 0.000 0.448 95 I N 3.980 124.387 120.570 -0.271 0.000 2.328 95 I HA 0.327 4.497 4.170 0.000 0.000 0.287 95 I C -0.401 175.480 176.117 -0.394 0.000 1.012 95 I CA -0.681 60.354 61.300 -0.441 0.000 1.195 95 I CB 0.321 38.081 38.000 -0.399 0.000 1.350 95 I HN 0.538 nan 8.210 nan 0.000 0.464 96 Y N 3.930 124.022 120.300 -0.347 0.000 2.304 96 Y HA 0.134 4.684 4.550 0.000 0.000 0.327 96 Y C 1.741 177.530 175.900 -0.186 0.000 1.209 96 Y CA -0.350 57.635 58.100 -0.192 0.000 1.299 96 Y CB 0.861 39.198 38.460 -0.204 0.000 1.249 96 Y HN 0.686 nan 8.280 nan 0.000 0.519 97 E N -0.175 120.053 120.200 0.046 0.000 2.338 97 E HA -0.180 4.171 4.350 0.000 0.000 0.197 97 E C 0.037 176.645 176.600 0.013 0.000 1.007 97 E CA 1.342 57.751 56.400 0.016 0.000 0.849 97 E CB -0.167 29.554 29.700 0.034 0.000 0.774 97 E HN 0.722 nan 8.360 nan 0.000 0.506 98 D N -0.203 120.210 120.400 0.023 0.000 2.460 98 D HA 0.151 4.791 4.640 0.000 0.000 0.229 98 D C 1.142 177.423 176.300 -0.032 0.000 1.170 98 D CA 0.154 54.154 54.000 0.001 0.000 0.827 98 D CB 0.366 41.171 40.800 0.009 0.000 0.973 98 D HN 0.317 nan 8.370 nan 0.000 0.496 99 G N -0.672 108.094 108.800 -0.056 0.000 2.195 99 G HA2 -0.172 3.789 3.960 0.000 0.000 0.246 99 G HA3 -0.172 3.789 3.960 0.000 0.000 0.246 99 G C 0.503 175.347 174.900 -0.094 0.000 0.984 99 G CA -0.010 45.071 45.100 -0.032 0.000 0.633 99 G HN 0.841 nan 8.290 nan 0.000 0.525 100 A N -0.291 122.346 122.820 -0.306 0.000 2.388 100 A HA 0.745 5.065 4.320 0.000 0.000 0.257 100 A C -0.495 176.797 177.584 -0.486 0.000 1.095 100 A CA 0.020 51.693 52.037 -0.608 0.000 0.791 100 A CB 0.450 18.502 19.000 -1.581 0.000 1.029 100 A HN 0.758 nan 8.150 nan 0.000 0.489 101 Y N 0.117 120.239 120.300 -0.297 0.000 2.462 101 Y HA 0.614 5.164 4.550 0.001 0.000 0.346 101 Y C -0.344 175.589 175.900 0.056 0.000 0.976 101 Y CA -0.621 57.447 58.100 -0.054 0.000 1.044 101 Y CB 2.277 40.721 38.460 -0.028 0.000 1.230 101 Y HN 0.654 nan 8.280 nan 0.000 0.455 102 L N 2.654 124.046 121.223 0.281 0.000 2.441 102 L HA 0.636 4.977 4.340 0.000 0.000 0.270 102 L C -1.128 175.872 176.870 0.217 0.000 0.973 102 L CA -0.101 54.921 54.840 0.304 0.000 0.842 102 L CB 1.546 43.857 42.059 0.420 0.000 1.239 102 L HN 0.641 nan 8.230 nan 0.000 0.406 103 T N 2.320 116.978 114.554 0.173 0.000 2.824 103 T HA 0.638 4.988 4.350 0.000 0.000 0.280 103 T C -0.513 174.242 174.700 0.092 0.000 0.995 103 T CA -0.329 61.843 62.100 0.120 0.000 1.009 103 T CB 1.618 70.538 68.868 0.087 0.000 0.955 103 T HN 0.576 nan 8.240 nan 0.000 0.452 104 T N 2.854 117.453 114.554 0.075 0.000 2.893 104 T HA 0.597 4.948 4.350 0.000 0.000 0.291 104 T C -0.996 173.635 174.700 -0.115 0.000 1.028 104 T CA -0.822 61.277 62.100 -0.002 0.000 0.995 104 T CB 1.943 70.843 68.868 0.052 0.000 1.051 104 T HN 0.464 nan 8.240 nan 0.000 0.470 105 Q N 2.166 121.837 119.800 -0.215 0.000 2.292 105 Q HA 0.526 4.867 4.340 0.000 0.000 0.270 105 Q C -1.391 174.347 176.000 -0.436 0.000 1.024 105 Q CA -0.578 55.065 55.803 -0.266 0.000 0.768 105 Q CB 1.535 30.190 28.738 -0.138 0.000 1.250 105 Q HN 0.542 nan 8.270 nan 0.000 0.447 106 Q N 2.670 122.059 119.800 -0.685 0.000 2.397 106 Q HA 0.445 4.785 4.340 0.000 0.000 0.275 106 Q C -1.560 174.189 176.000 -0.418 0.000 1.090 106 Q CA -0.485 54.878 55.803 -0.732 0.000 0.809 106 Q CB 2.230 30.059 28.738 -1.515 0.000 1.362 106 Q HN 0.880 nan 8.270 nan 0.000 0.431 107 E N 1.208 121.284 120.200 -0.206 0.000 2.234 107 E HA 0.499 4.850 4.350 0.000 0.000 0.266 107 E C -1.510 175.077 176.600 -0.021 0.000 0.877 107 E CA -0.338 56.014 56.400 -0.080 0.000 0.758 107 E CB 1.717 31.391 29.700 -0.043 0.000 1.170 107 E HN 0.453 nan 8.360 nan 0.000 0.415 108 T N 4.167 118.657 114.554 -0.107 0.000 2.812 108 T HA 0.409 4.759 4.350 0.000 0.000 0.282 108 T C -0.938 173.693 174.700 -0.116 0.000 0.990 108 T CA -0.689 61.352 62.100 -0.099 0.000 0.960 108 T CB 1.200 69.790 68.868 -0.464 0.000 0.948 108 T HN 0.346 nan 8.240 nan 0.000 0.438 109 K N 2.536 122.958 120.400 0.037 0.000 2.426 109 K HA 0.681 5.001 4.320 0.000 0.000 0.251 109 K C -1.748 174.873 176.600 0.035 0.000 0.941 109 K CA -0.990 55.333 56.287 0.060 0.000 0.808 109 K CB 1.727 34.247 32.500 0.032 0.000 1.265 109 K HN 0.348 nan 8.250 nan 0.000 0.432 110 L N 3.503 124.732 121.223 0.011 0.000 2.324 110 L HA 0.364 4.705 4.340 0.000 0.000 0.274 110 L C -1.404 175.404 176.870 -0.103 0.000 1.012 110 L CA -0.169 54.566 54.840 -0.177 0.000 0.859 110 L CB 1.134 42.862 42.059 -0.551 0.000 1.224 110 L HN 0.562 nan 8.230 nan 0.000 0.429 111 D N 4.326 124.675 120.400 -0.086 0.000 2.467 111 D HA 0.572 5.212 4.640 0.000 0.000 0.220 111 D C 0.844 177.106 176.300 -0.064 0.000 1.103 111 D CA 1.024 54.992 54.000 -0.053 0.000 0.886 111 D CB 0.849 41.630 40.800 -0.031 0.000 1.025 111 D HN 0.835 nan 8.370 nan 0.000 0.514 112 G N 4.613 113.376 108.800 -0.062 0.000 2.559 112 G HA2 -0.320 3.641 3.960 0.000 0.000 0.282 112 G HA3 -0.320 3.641 3.960 0.000 0.000 0.282 112 G C 0.533 175.383 174.900 -0.083 0.000 1.177 112 G CA 0.343 45.408 45.100 -0.057 0.000 0.960 112 G HN 0.690 nan 8.290 nan 0.000 0.540 113 N N 0.487 119.141 118.700 -0.076 0.000 2.351 113 N HA 0.304 5.044 4.740 0.000 0.000 0.254 113 N C -0.281 175.169 175.510 -0.100 0.000 1.241 113 N CA 0.698 53.695 53.050 -0.089 0.000 0.883 113 N CB 0.246 38.700 38.487 -0.054 0.000 1.202 113 N HN 0.855 nan 8.380 nan 0.000 0.512 114 C N 1.518 120.752 119.300 -0.110 0.000 2.281 114 C HA 0.551 5.012 4.460 0.000 0.000 0.323 114 C C 0.072 174.966 174.990 -0.159 0.000 1.270 114 C CA -0.830 58.117 59.018 -0.119 0.000 1.559 114 C CB -0.616 27.073 27.740 -0.085 0.000 2.239 114 C HN 0.408 nan 8.230 nan 0.000 0.488 115 L N 6.359 127.455 121.223 -0.212 0.000 2.305 115 L HA 0.536 4.876 4.340 0.000 0.000 0.281 115 L C -0.319 176.336 176.870 -0.359 0.000 1.085 115 L CA -0.191 54.488 54.840 -0.269 0.000 0.813 115 L CB 1.425 43.307 42.059 -0.295 0.000 1.157 115 L HN 0.429 nan 8.230 nan 0.000 0.436 116 V N 4.332 124.114 119.914 -0.220 0.000 2.448 116 V HA 0.361 4.481 4.120 0.000 0.000 0.295 116 V C -0.705 175.417 176.094 0.047 0.000 1.025 116 V CA -0.581 61.646 62.300 -0.122 0.000 0.859 116 V CB 1.361 33.203 31.823 0.031 0.000 0.988 116 V HN 0.446 nan 8.190 nan 0.000 0.431 117 Y N 3.310 123.657 120.300 0.079 0.000 2.335 117 Y HA 0.493 5.043 4.550 0.000 0.000 0.338 117 Y C 0.494 176.468 175.900 0.124 0.000 0.977 117 Y CA -0.949 57.199 58.100 0.080 0.000 1.114 117 Y CB 1.715 40.227 38.460 0.086 0.000 1.182 117 Y HN 0.523 nan 8.280 nan 0.000 0.463 118 N N 5.193 124.031 118.700 0.229 0.000 2.443 118 N HA 0.470 5.210 4.740 0.000 0.000 0.269 118 N C -1.264 174.266 175.510 0.033 0.000 0.985 118 N CA -0.334 52.809 53.050 0.155 0.000 0.921 118 N CB 2.035 40.572 38.487 0.082 0.000 1.195 118 N HN 0.591 nan 8.380 nan 0.000 0.492 119 I N 1.697 122.295 120.570 0.046 0.000 2.465 119 I HA 0.363 4.533 4.170 0.000 0.000 0.291 119 I C -0.064 176.035 176.117 -0.030 0.000 1.014 119 I CA -0.631 60.645 61.300 -0.039 0.000 1.093 119 I CB 1.855 39.861 38.000 0.010 0.000 1.267 119 I HN 0.057 nan 8.210 nan 0.000 0.431 120 K N 6.790 127.143 120.400 -0.078 0.000 2.270 120 K HA 0.764 5.084 4.320 0.000 0.000 0.255 120 K C -1.181 175.392 176.600 -0.045 0.000 0.936 120 K CA -0.597 55.655 56.287 -0.059 0.000 0.809 120 K CB 2.713 35.175 32.500 -0.062 0.000 1.131 120 K HN 0.466 nan 8.250 nan 0.000 0.427 121 I N 3.380 123.932 120.570 -0.030 0.000 2.686 121 I HA 0.422 4.592 4.170 0.000 0.000 0.295 121 I C -1.120 175.015 176.117 0.029 0.000 1.114 121 I CA -0.900 60.417 61.300 0.029 0.000 1.038 121 I CB 1.958 40.031 38.000 0.121 0.000 1.238 121 I HN 0.335 nan 8.210 nan 0.000 0.420 122 L N 4.520 125.789 121.223 0.077 0.000 2.441 122 L HA 0.675 5.015 4.340 0.000 0.000 0.270 122 L C -0.321 176.640 176.870 0.152 0.000 0.973 122 L CA -0.425 54.469 54.840 0.090 0.000 0.842 122 L CB 2.020 44.115 42.059 0.060 0.000 1.239 122 L HN 0.728 nan 8.230 nan 0.000 0.406 123 G N 1.652 110.567 108.800 0.192 0.000 2.482 123 G HA2 0.725 4.685 3.960 0.000 0.000 0.317 123 G HA3 0.725 4.685 3.960 0.000 0.000 0.317 123 G C -0.843 174.239 174.900 0.302 0.000 1.241 123 G CA -0.532 44.752 45.100 0.306 0.000 0.967 123 G HN 0.800 nan 8.290 nan 0.000 0.482 124 C N 0.275 119.765 119.300 0.318 0.000 3.291 124 C HA 0.752 5.212 4.460 0.000 0.000 0.316 124 C C 0.364 175.448 174.990 0.156 0.000 1.391 124 C CA -1.005 58.152 59.018 0.231 0.000 1.394 124 C CB 1.355 29.173 27.740 0.130 0.000 1.744 124 C HN 0.826 nan 8.230 nan 0.000 0.461 125 N N -1.062 117.719 118.700 0.135 0.000 2.708 125 N HA -0.183 4.557 4.740 0.000 0.000 0.251 125 N C -0.717 174.795 175.510 0.004 0.000 1.123 125 N CA 1.175 54.267 53.050 0.069 0.000 0.739 125 N CB -1.670 36.858 38.487 0.069 0.000 1.113 125 N HN 0.811 nan 8.380 nan 0.000 0.561 126 F N 2.251 122.194 119.950 -0.011 0.000 2.506 126 F HA 0.184 4.711 4.527 0.000 0.000 0.371 126 F C -1.184 174.596 175.800 -0.034 0.000 1.078 126 F CA -1.482 56.477 58.000 -0.069 0.000 1.195 126 F CB 0.294 39.206 39.000 -0.147 0.000 1.099 126 F HN -0.088 nan 8.300 nan 0.000 0.548 127 P HA -0.003 nan 4.420 nan 0.000 0.267 127 P C -2.041 175.307 177.300 0.080 0.000 1.205 127 P CA -1.135 62.007 63.100 0.070 0.000 0.765 127 P CB 0.674 32.396 31.700 0.037 0.000 0.828 128 P HA -0.152 nan 4.420 nan 0.000 0.219 128 P C 0.514 177.838 177.300 0.039 0.000 1.146 128 P CA 1.358 64.492 63.100 0.056 0.000 0.808 128 P CB 0.177 31.907 31.700 0.050 0.000 0.779 129 N N -0.286 118.435 118.700 0.034 0.000 2.251 129 N HA 0.120 4.860 4.740 0.000 0.000 0.217 129 N C 1.043 176.565 175.510 0.019 0.000 1.124 129 N CA 0.145 53.208 53.050 0.022 0.000 0.843 129 N CB 0.467 38.965 38.487 0.019 0.000 1.024 129 N HN 0.137 nan 8.380 nan 0.000 0.501 130 G N 1.416 110.233 108.800 0.027 0.000 2.528 130 G HA2 0.221 4.181 3.960 0.000 0.000 0.289 130 G HA3 0.221 4.181 3.960 0.000 0.000 0.289 130 G C -1.190 173.715 174.900 0.010 0.000 1.192 130 G CA -0.938 44.175 45.100 0.022 0.000 0.921 130 G HN -0.085 nan 8.290 nan 0.000 0.512 131 P HA -0.097 nan 4.420 nan 0.000 0.217 131 P C 1.128 178.408 177.300 -0.033 0.000 1.148 131 P CA 0.522 63.608 63.100 -0.025 0.000 0.828 131 P CB 0.066 31.743 31.700 -0.038 0.000 0.783 135 K N 1.169 121.560 120.400 -0.015 0.000 3.393 135 K HA -0.208 4.112 4.320 0.000 0.000 0.272 135 K C 0.257 176.842 176.600 -0.026 0.000 1.004 135 K CA 0.895 57.171 56.287 -0.019 0.000 0.764 135 K CB -0.945 31.545 32.500 -0.016 0.000 1.373 135 K HN 0.199 nan 8.250 nan 0.000 0.458 136 K N -0.006 120.371 120.400 -0.038 0.000 2.358 136 K HA 0.003 4.323 4.320 0.000 0.000 0.200 136 K C 0.861 177.419 176.600 -0.069 0.000 1.030 136 K CA 0.528 56.787 56.287 -0.046 0.000 1.097 136 K CB 0.620 33.095 32.500 -0.043 0.000 0.862 136 K HN 0.517 nan 8.250 nan 0.000 0.534 137 T N -0.649 113.854 114.554 -0.085 0.000 2.882 137 T HA 0.163 4.513 4.350 0.000 0.000 0.287 137 T C 0.380 175.017 174.700 -0.105 0.000 1.014 137 T CA -0.542 61.480 62.100 -0.130 0.000 1.049 137 T CB 1.173 69.924 68.868 -0.194 0.000 1.001 137 T HN 0.070 nan 8.240 nan 0.000 0.525 138 Q N 0.667 120.390 119.800 -0.129 0.000 2.227 138 Q HA 0.487 4.827 4.340 0.000 0.000 0.332 138 Q C 0.508 176.463 176.000 -0.076 0.000 0.878 138 Q CA -0.607 55.149 55.803 -0.078 0.000 1.120 138 Q CB 0.785 29.482 28.738 -0.069 0.000 1.315 138 Q HN 1.311 nan 8.270 nan 0.000 0.414 139 G N 0.448 109.174 108.800 -0.124 0.000 2.746 139 G HA2 -0.222 3.738 3.960 0.000 0.000 0.685 139 G HA3 -0.222 3.738 3.960 0.000 0.000 0.685 139 G C -1.150 173.644 174.900 -0.177 0.000 1.350 139 G CA -1.022 44.023 45.100 -0.090 0.000 0.837 139 G HN 0.249 nan 8.290 nan 0.000 0.564 140 W N 0.376 121.701 121.300 0.041 0.000 2.375 140 W HA 0.633 5.293 4.660 -0.000 0.000 0.336 140 W C 0.746 177.280 176.519 0.025 0.000 1.160 140 W CA -0.587 56.778 57.345 0.034 0.000 1.266 140 W CB 0.802 30.258 29.460 -0.007 0.000 1.195 140 W HN 0.509 nan 8.180 nan 0.000 0.599 141 E N 2.698 123.082 120.200 0.307 0.000 2.318 141 E HA 0.232 4.583 4.350 0.000 0.000 0.265 141 E C -1.892 174.782 176.600 0.124 0.000 1.069 141 E CA -1.607 54.899 56.400 0.177 0.000 0.893 141 E CB 0.013 29.794 29.700 0.136 0.000 1.076 141 E HN 0.070 nan 8.360 nan 0.000 0.414 142 P HA 0.040 nan 4.420 nan 0.000 0.271 142 P C -0.118 177.186 177.300 0.007 0.000 1.233 142 P CA -0.201 62.904 63.100 0.008 0.000 0.789 142 P CB 0.541 32.248 31.700 0.011 0.000 0.951 143 C N -0.572 118.724 119.300 -0.007 0.000 3.213 143 C HA 0.774 5.234 4.460 0.000 0.000 0.319 143 C C -0.516 174.482 174.990 0.014 0.000 1.386 143 C CA -0.826 58.192 59.018 -0.001 0.000 1.494 143 C CB 1.302 29.028 27.740 -0.023 0.000 1.905 143 C HN 0.765 nan 8.230 nan 0.000 0.456 144 C N 1.752 121.057 119.300 0.009 0.000 2.383 144 C HA 0.676 5.136 4.460 0.000 0.000 0.330 144 C C -0.073 174.947 174.990 0.051 0.000 1.168 144 C CA 0.169 59.204 59.018 0.030 0.000 1.374 144 C CB -0.385 27.361 27.740 0.009 0.000 2.014 144 C HN 1.091 nan 8.230 nan 0.000 0.439 148 Y N -2.012 118.065 120.300 -0.372 0.000 2.592 148 Y HA 0.559 5.109 4.550 0.000 0.000 0.334 148 Y C -0.406 175.424 175.900 -0.117 0.000 1.136 148 Y CA -1.202 56.796 58.100 -0.170 0.000 1.042 148 Y CB 1.069 39.529 38.460 0.000 0.000 1.325 148 Y HN 0.572 nan 8.280 nan 0.000 0.457 149 T N 0.327 114.892 114.554 0.018 0.000 2.882 149 T HA 0.721 5.071 4.350 0.000 0.000 0.287 149 T C -0.482 174.257 174.700 0.065 0.000 1.014 149 T CA -0.682 61.386 62.100 -0.053 0.000 1.049 149 T CB 1.759 70.608 68.868 -0.031 0.000 1.001 149 T HN 1.011 nan 8.240 nan 0.000 0.525 150 R N 0.734 121.237 120.500 0.004 0.000 2.633 150 R HA 0.244 4.584 4.340 0.000 0.000 0.256 150 R C -1.379 174.928 176.300 0.012 0.000 1.131 150 R CA -0.382 55.747 56.100 0.049 0.000 0.994 150 R CB 0.846 31.208 30.300 0.103 0.000 1.261 150 R HN 0.829 nan 8.270 nan 0.000 0.446 151 D N 3.215 123.628 120.400 0.021 0.000 2.701 151 D HA -0.198 4.442 4.640 0.000 0.000 0.235 151 D C 0.734 177.041 176.300 0.012 0.000 1.155 151 D CA 2.169 56.178 54.000 0.015 0.000 0.649 151 D CB -0.938 39.870 40.800 0.014 0.000 1.050 151 D HN 1.089 nan 8.370 nan 0.000 0.425 152 G N -2.217 106.590 108.800 0.011 0.000 2.179 152 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 152 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 152 G C 0.469 175.383 174.900 0.024 0.000 0.977 152 G CA 1.121 46.233 45.100 0.020 0.000 0.641 152 G HN 1.226 nan 8.290 nan 0.000 0.533 153 V N -2.694 117.206 119.914 -0.024 0.000 3.155 153 V HA 0.920 5.040 4.120 0.000 0.000 0.313 153 V C 0.039 175.973 176.094 -0.268 0.000 1.162 153 V CA -1.462 60.795 62.300 -0.072 0.000 1.048 153 V CB 2.058 33.867 31.823 -0.025 0.000 1.092 153 V HN 0.809 nan 8.190 nan 0.000 0.447 154 L N 1.719 122.628 121.223 -0.524 0.000 2.272 154 L HA 0.737 5.077 4.340 0.000 0.000 0.289 154 L C -0.236 176.429 176.870 -0.341 0.000 1.032 154 L CA 0.226 54.693 54.840 -0.621 0.000 0.810 154 L CB 0.467 41.795 42.059 -1.218 0.000 1.205 154 L HN 0.980 nan 8.230 nan 0.000 0.422 155 C N 3.059 122.071 119.300 -0.481 0.000 2.358 155 C HA 0.970 5.430 4.460 0.000 0.000 0.354 155 C C 0.631 175.256 174.990 -0.608 0.000 1.183 155 C CA -0.428 58.246 59.018 -0.572 0.000 2.150 155 C CB 0.867 28.122 27.740 -0.810 0.000 2.361 155 C HN 1.003 nan 8.230 nan 0.000 0.535 156 G N 0.869 109.443 108.800 -0.377 0.000 2.696 156 G HA2 0.667 4.627 3.960 0.000 0.000 0.295 156 G HA3 0.667 4.627 3.960 0.000 0.000 0.295 156 G C -2.053 172.793 174.900 -0.090 0.000 1.398 156 G CA -0.251 44.733 45.100 -0.193 0.000 0.920 156 G HN 0.695 nan 8.290 nan 0.000 0.492 157 Q N -0.033 119.773 119.800 0.011 0.000 2.284 157 Q HA 0.613 4.953 4.340 0.000 0.000 0.269 157 Q C -1.387 174.643 176.000 0.050 0.000 1.026 157 Q CA -0.720 55.146 55.803 0.106 0.000 0.831 157 Q CB 2.942 31.824 28.738 0.239 0.000 1.322 157 Q HN 0.568 nan 8.270 nan 0.000 0.419 158 T N 1.839 116.415 114.554 0.037 0.000 2.933 158 T HA 0.590 4.940 4.350 0.000 0.000 0.305 158 T C -0.432 174.230 174.700 -0.062 0.000 1.092 158 T CA -0.617 61.468 62.100 -0.025 0.000 1.008 158 T CB 1.255 70.092 68.868 -0.051 0.000 1.102 158 T HN 0.323 nan 8.240 nan 0.000 0.469 162 L N 2.333 123.558 121.223 0.003 0.000 2.292 162 L HA 0.404 4.744 4.340 0.000 0.000 0.284 162 L C 0.273 177.055 176.870 -0.145 0.000 1.065 162 L CA -0.594 54.031 54.840 -0.359 0.000 0.806 162 L CB 1.507 43.195 42.059 -0.618 0.000 1.175 162 L HN 0.759 nan 8.230 nan 0.000 0.431 163 K N 2.167 122.450 120.400 -0.195 0.000 2.298 163 K HA 0.309 4.629 4.320 0.000 0.000 0.280 163 K C -0.953 175.492 176.600 -0.259 0.000 1.032 163 K CA -0.311 55.789 56.287 -0.312 0.000 0.958 163 K CB 0.818 33.195 32.500 -0.204 0.000 0.978 163 K HN 0.497 nan 8.250 nan 0.000 0.472 164 C N 2.016 121.152 119.300 -0.274 0.000 2.435 164 C HA 0.408 4.868 4.460 0.000 0.000 0.333 164 C C 1.856 176.762 174.990 -0.140 0.000 1.202 164 C CA -0.772 58.144 59.018 -0.170 0.000 1.830 164 C CB 1.056 28.717 27.740 -0.132 0.000 2.326 164 C HN 1.000 nan 8.230 nan 0.000 0.507 165 A N 1.128 123.891 122.820 -0.095 0.000 1.997 165 A HA -0.229 4.091 4.320 0.000 0.000 0.221 165 A C 1.869 179.413 177.584 -0.066 0.000 1.172 165 A CA 2.506 54.500 52.037 -0.071 0.000 0.645 165 A CB -0.494 18.476 19.000 -0.051 0.000 0.813 165 A HN 0.956 nan 8.150 nan 0.000 0.454 166 D N -1.666 118.694 120.400 -0.066 0.000 2.309 166 D HA 0.081 4.721 4.640 0.000 0.000 0.212 166 D C 1.447 177.711 176.300 -0.059 0.000 0.968 166 D CA 1.688 55.656 54.000 -0.052 0.000 0.882 166 D CB -0.214 40.560 40.800 -0.044 0.000 0.918 166 D HN 0.661 nan 8.370 nan 0.000 0.503 167 G N -0.421 108.322 108.800 -0.095 0.000 2.213 167 G HA2 -0.249 3.712 3.960 0.000 0.000 0.226 167 G HA3 -0.249 3.712 3.960 0.000 0.000 0.226 167 G C 0.587 175.413 174.900 -0.125 0.000 0.992 167 G CA 0.103 45.143 45.100 -0.100 0.000 0.632 167 G HN 0.340 nan 8.290 nan 0.000 0.511 168 N N 0.423 119.056 118.700 -0.112 0.000 2.366 168 N HA 0.465 5.205 4.740 0.000 0.000 0.277 168 N C -0.422 174.972 175.510 -0.194 0.000 1.275 168 N CA 0.157 53.171 53.050 -0.059 0.000 0.964 168 N CB 0.249 38.725 38.487 -0.018 0.000 1.167 168 N HN 0.381 nan 8.380 nan 0.000 0.568 169 H N 0.226 119.290 119.070 -0.010 0.000 2.771 169 H HA 0.294 4.850 4.556 0.000 0.000 0.361 169 H C -0.913 174.415 175.328 0.000 0.000 1.108 169 H CA -0.629 55.411 56.048 -0.013 0.000 1.201 169 H CB 2.286 32.048 29.762 0.001 0.000 1.681 169 H HN 0.249 nan 8.280 nan 0.000 0.534 170 L N 3.247 124.533 121.223 0.106 0.000 2.272 170 L HA 0.275 4.616 4.340 0.000 0.000 0.289 170 L C 0.368 177.328 176.870 0.150 0.000 1.032 170 L CA -0.246 54.657 54.840 0.105 0.000 0.810 170 L CB 1.059 43.167 42.059 0.081 0.000 1.205 170 L HN 0.710 nan 8.230 nan 0.000 0.422 171 T N 1.903 116.535 114.554 0.130 0.000 2.934 171 T HA 0.765 5.115 4.350 0.000 0.000 0.283 171 T C 0.012 174.740 174.700 0.046 0.000 1.005 171 T CA -0.284 61.878 62.100 0.102 0.000 1.041 171 T CB 1.269 70.167 68.868 0.050 0.000 1.042 171 T HN 0.963 nan 8.240 nan 0.000 0.505 172 C N 0.898 120.184 119.300 -0.024 0.000 3.288 172 C HA 0.809 5.269 4.460 0.000 0.000 0.318 172 C C -1.187 173.746 174.990 -0.094 0.000 1.356 172 C CA -0.981 57.914 59.018 -0.205 0.000 1.359 172 C CB 0.850 28.175 27.740 -0.692 0.000 1.688 172 C HN 1.180 nan 8.230 nan 0.000 0.467 173 H N 1.103 120.037 119.070 -0.227 0.000 2.589 173 H HA 0.787 5.343 4.556 0.000 0.000 0.335 173 H C -1.655 173.581 175.328 -0.153 0.000 1.019 173 H CA -0.819 55.142 56.048 -0.145 0.000 1.213 173 H CB 1.234 30.934 29.762 -0.104 0.000 1.472 173 H HN 0.684 nan 8.280 nan 0.000 0.508 174 L N 5.698 127.040 121.223 0.199 0.000 2.295 174 L HA 0.493 4.833 4.340 0.000 0.000 0.285 174 L C 0.265 177.164 176.870 0.049 0.000 1.035 174 L CA -0.210 54.646 54.840 0.027 0.000 0.806 174 L CB 1.092 43.118 42.059 -0.056 0.000 1.214 174 L HN 0.530 nan 8.230 nan 0.000 0.426 175 R N 2.086 122.546 120.500 -0.066 0.000 2.388 175 R HA 0.685 5.025 4.340 0.000 0.000 0.314 175 R C -0.959 175.279 176.300 -0.103 0.000 0.959 175 R CA -0.522 55.530 56.100 -0.081 0.000 0.851 175 R CB 1.602 31.815 30.300 -0.146 0.000 1.168 175 R HN 0.531 nan 8.270 nan 0.000 0.472 176 T N 0.991 115.440 114.554 -0.174 0.000 2.887 176 T HA 0.430 4.780 4.350 0.000 0.000 0.288 176 T C -0.304 174.144 174.700 -0.419 0.000 1.021 176 T CA -0.588 61.316 62.100 -0.326 0.000 1.000 176 T CB 2.173 70.684 68.868 -0.594 0.000 1.034 176 T HN 0.289 nan 8.240 nan 0.000 0.467 177 T N 2.672 116.991 114.554 -0.392 0.000 2.847 177 T HA 0.479 4.829 4.350 0.000 0.000 0.291 177 T C -1.202 173.328 174.700 -0.282 0.000 0.998 177 T CA -0.484 61.439 62.100 -0.294 0.000 0.967 177 T CB 0.254 69.054 68.868 -0.114 0.000 0.954 177 T HN 0.425 nan 8.240 nan 0.000 0.441 178 Y N 2.207 122.508 120.300 0.002 0.000 2.330 178 Y HA 0.553 5.103 4.550 0.000 0.000 0.336 178 Y C 0.996 176.978 175.900 0.137 0.000 1.036 178 Y CA -1.047 57.132 58.100 0.131 0.000 1.125 178 Y CB 1.163 39.656 38.460 0.055 0.000 1.194 178 Y HN 0.291 nan 8.280 nan 0.000 0.469 179 R N 1.908 122.649 120.500 0.402 0.000 2.371 179 R HA 0.327 4.667 4.340 0.000 0.000 0.312 179 R C -0.537 175.946 176.300 0.306 0.000 0.980 179 R CA -0.579 55.707 56.100 0.311 0.000 0.867 179 R CB 1.733 32.156 30.300 0.205 0.000 1.163 179 R HN 0.620 nan 8.270 nan 0.000 0.492 180 S N 1.468 117.288 115.700 0.199 0.000 2.576 180 S HA 0.075 4.545 4.470 0.000 0.000 0.276 180 S C 0.865 175.480 174.600 0.025 0.000 1.339 180 S CA -0.224 57.946 58.200 -0.050 0.000 1.039 180 S CB 0.748 63.645 63.200 -0.506 0.000 0.902 180 S HN 0.579 nan 8.310 nan 0.000 0.516 181 K N 1.704 122.119 120.400 0.025 0.000 2.444 181 K HA 0.150 4.471 4.320 0.000 0.000 0.193 181 K C 0.469 177.063 176.600 -0.011 0.000 1.024 181 K CA 0.313 56.614 56.287 0.025 0.000 1.077 181 K CB 0.178 32.700 32.500 0.037 0.000 0.833 181 K HN 0.439 nan 8.250 nan 0.000 0.517 182 K N 0.826 121.191 120.400 -0.058 0.000 2.098 182 K HA 0.325 4.646 4.320 0.000 0.000 0.257 182 K C -0.319 176.250 176.600 -0.050 0.000 0.999 182 K CA -0.468 55.781 56.287 -0.064 0.000 0.924 182 K CB 1.296 33.726 32.500 -0.116 0.000 1.028 182 K HN -0.007 nan 8.250 nan 0.000 0.466 183 A N 1.128 123.929 122.820 -0.032 0.000 2.351 183 A HA 0.351 4.671 4.320 0.000 0.000 0.257 183 A C 1.046 178.617 177.584 -0.021 0.000 1.087 183 A CA 0.409 52.436 52.037 -0.016 0.000 0.798 183 A CB 0.671 19.666 19.000 -0.008 0.000 1.033 183 A HN 0.884 nan 8.150 nan 0.000 0.488 184 A N 1.137 123.957 122.820 -0.000 0.000 1.978 184 A HA -0.152 4.168 4.320 0.000 0.000 0.220 184 A C 1.825 179.408 177.584 -0.002 0.000 1.170 184 A CA 2.214 54.256 52.037 0.009 0.000 0.636 184 A CB -0.482 18.533 19.000 0.025 0.000 0.810 184 A HN 0.812 nan 8.150 nan 0.000 0.448 185 K N 0.243 120.640 120.400 -0.004 0.000 2.211 185 K HA 0.120 4.441 4.320 0.000 0.000 0.203 185 K C 1.604 178.195 176.600 -0.014 0.000 1.050 185 K CA 1.147 57.430 56.287 -0.005 0.000 0.945 185 K CB -0.384 32.115 32.500 -0.003 0.000 0.732 185 K HN 0.398 nan 8.250 nan 0.000 0.451 186 A N 0.324 123.129 122.820 -0.025 0.000 2.307 186 A HA 0.263 4.583 4.320 0.000 0.000 0.218 186 A C 0.043 177.595 177.584 -0.054 0.000 1.228 186 A CA -0.009 52.008 52.037 -0.033 0.000 0.857 186 A CB -0.234 18.745 19.000 -0.034 0.000 0.897 186 A HN 0.120 nan 8.150 nan 0.000 0.495 187 L N -1.400 119.790 121.223 -0.056 0.000 2.354 187 L HA 0.670 5.011 4.340 0.000 0.000 0.264 187 L C 0.467 177.312 176.870 -0.043 0.000 1.008 187 L CA -0.716 54.077 54.840 -0.079 0.000 0.819 187 L CB 1.756 43.741 42.059 -0.123 0.000 1.339 187 L HN 0.331 nan 8.230 nan 0.000 0.420 191 P HA 0.318 nan 4.420 nan 0.000 0.289 191 P C -0.426 177.099 177.300 0.375 0.000 1.299 191 P CA -0.498 62.753 63.100 0.252 0.000 0.766 191 P CB 0.642 32.504 31.700 0.271 0.000 1.226 192 F N 2.009 122.072 119.950 0.188 0.000 2.578 192 F HA 0.145 4.672 4.527 0.000 0.000 0.376 192 F C 0.826 176.723 175.800 0.161 0.000 1.085 192 F CA 0.699 58.758 58.000 0.099 0.000 1.260 192 F CB 0.167 39.164 39.000 -0.006 0.000 1.095 192 F HN 0.383 nan 8.300 nan 0.000 0.573 193 H N 3.561 122.304 119.070 -0.544 0.000 2.928 193 H HA 0.458 5.014 4.556 0.000 0.000 0.285 193 H C -1.884 172.949 175.328 -0.824 0.000 1.438 193 H CA -1.203 54.591 56.048 -0.423 0.000 1.176 193 H CB 0.783 30.372 29.762 -0.289 0.000 1.864 193 H HN 0.499 nan 8.280 nan 0.000 0.567 194 F N -0.259 119.596 119.950 -0.160 0.000 2.618 194 F HA 0.578 5.105 4.527 0.001 0.000 0.332 194 F C 0.361 176.049 175.800 -0.187 0.000 1.061 194 F CA -0.908 56.965 58.000 -0.211 0.000 0.974 194 F CB 2.323 41.284 39.000 -0.065 0.000 1.310 194 F HN 0.520 nan 8.300 nan 0.000 0.491 195 S N 0.890 116.606 115.700 0.025 0.000 2.776 195 S HA 0.324 4.794 4.470 0.000 0.000 0.284 195 S C -1.669 172.912 174.600 -0.030 0.000 1.160 195 S CA -0.839 57.316 58.200 -0.075 0.000 1.051 195 S CB 0.337 63.438 63.200 -0.166 0.000 1.037 195 S HN 0.502 nan 8.310 nan 0.000 0.485 196 D N 2.983 123.369 120.400 -0.024 0.000 2.302 196 D HA 0.253 4.893 4.640 0.000 0.000 0.248 196 D C -0.271 176.060 176.300 0.051 0.000 1.094 196 D CA 0.298 54.304 54.000 0.009 0.000 0.897 196 D CB 0.754 41.554 40.800 -0.001 0.000 1.200 196 D HN 0.711 nan 8.370 nan 0.000 0.429 197 H N 0.831 119.868 119.070 -0.056 0.000 2.771 197 H HA 0.413 4.969 4.556 0.000 0.000 0.361 197 H C -0.955 174.358 175.328 -0.024 0.000 1.108 197 H CA -0.896 55.117 56.048 -0.058 0.000 1.201 197 H CB 1.599 31.303 29.762 -0.098 0.000 1.681 197 H HN 0.237 nan 8.280 nan 0.000 0.534 198 R N 6.173 126.716 120.500 0.071 0.000 2.547 198 R HA 0.271 4.611 4.340 0.000 0.000 0.280 198 R C -3.034 173.206 176.300 -0.100 0.000 1.630 198 R CA -1.749 54.318 56.100 -0.055 0.000 1.470 198 R CB 0.960 31.281 30.300 0.034 0.000 1.178 198 R HN 0.392 nan 8.270 nan 0.000 0.591 199 P HA 0.161 nan 4.420 nan 0.000 0.280 199 P C -1.188 176.150 177.300 0.063 0.000 1.244 199 P CA -0.057 62.968 63.100 -0.125 0.000 0.784 199 P CB 1.465 32.995 31.700 -0.283 0.000 0.913 200 E N 2.188 122.470 120.200 0.138 0.000 2.321 200 E HA 0.448 4.798 4.350 0.000 0.000 0.278 200 E C -0.752 175.970 176.600 0.203 0.000 0.902 200 E CA -0.687 55.804 56.400 0.153 0.000 0.758 200 E CB 2.129 31.892 29.700 0.104 0.000 1.213 200 E HN 0.405 nan 8.360 nan 0.000 0.426 201 I N 3.480 124.166 120.570 0.194 0.000 2.328 201 I HA 0.091 4.261 4.170 0.000 0.000 0.287 201 I C 1.167 177.372 176.117 0.147 0.000 1.012 201 I CA -0.358 61.075 61.300 0.221 0.000 1.195 201 I CB 1.231 39.386 38.000 0.258 0.000 1.350 201 I HN 0.459 nan 8.210 nan 0.000 0.464 202 V N 2.615 122.607 119.914 0.130 0.000 3.506 202 V HA 0.283 4.403 4.120 0.000 0.000 0.263 202 V C 0.539 176.654 176.094 0.035 0.000 1.203 202 V CA 0.582 62.904 62.300 0.036 0.000 1.133 202 V CB -0.400 31.371 31.823 -0.086 0.000 0.802 202 V HN 0.756 nan 8.190 nan 0.000 0.459 203 K N -0.132 120.305 120.400 0.061 0.000 2.572 203 K HA 0.652 4.972 4.320 0.000 0.000 0.263 203 K C -2.138 174.432 176.600 -0.050 0.000 0.932 203 K CA -0.521 55.769 56.287 0.005 0.000 0.838 203 K CB 2.931 35.430 32.500 -0.003 0.000 1.366 203 K HN -0.002 nan 8.250 nan 0.000 0.425 204 V N 2.563 122.400 119.914 -0.130 0.000 2.709 204 V HA 0.630 4.751 4.120 0.000 0.000 0.308 204 V C -0.676 175.242 176.094 -0.293 0.000 1.062 204 V CA -0.477 61.627 62.300 -0.326 0.000 0.901 204 V CB 1.653 33.306 31.823 -0.284 0.000 1.003 204 V HN 1.002 nan 8.190 nan 0.000 0.425 205 S N 1.758 117.228 115.700 -0.383 0.000 2.752 205 S HA 0.687 5.157 4.470 0.000 0.000 0.284 205 S C -0.480 173.959 174.600 -0.269 0.000 1.189 205 S CA -0.780 57.268 58.200 -0.255 0.000 0.835 205 S CB 1.726 64.822 63.200 -0.172 0.000 1.192 205 S HN 0.780 nan 8.310 nan 0.000 0.506 206 E N 0.876 120.972 120.200 -0.174 0.000 2.271 206 E HA -0.218 4.133 4.350 0.000 0.000 0.223 206 E C -0.403 176.110 176.600 -0.145 0.000 1.223 206 E CA 0.641 56.957 56.400 -0.140 0.000 0.704 206 E CB -1.783 27.837 29.700 -0.134 0.000 1.194 206 E HN 0.875 nan 8.360 nan 0.000 0.375 207 N N -0.592 118.027 118.700 -0.133 0.000 2.725 207 N HA -0.233 4.507 4.740 0.000 0.000 0.251 207 N C 0.438 175.864 175.510 -0.140 0.000 1.031 207 N CA 2.336 55.319 53.050 -0.113 0.000 0.720 207 N CB -1.221 37.221 38.487 -0.074 0.000 0.930 207 N HN 0.964 nan 8.380 nan 0.000 0.543 208 G N -1.062 107.600 108.800 -0.231 0.000 2.246 208 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 208 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 208 G C 0.742 175.468 174.900 -0.291 0.000 1.055 208 G CA 1.273 46.197 45.100 -0.294 0.000 0.851 208 G HN 1.444 nan 8.290 nan 0.000 0.500 209 T N -3.820 110.516 114.554 -0.364 0.000 2.975 209 T HA 0.571 4.921 4.350 0.000 0.000 0.261 209 T C 0.370 174.919 174.700 -0.251 0.000 0.984 209 T CA 0.528 62.531 62.100 -0.162 0.000 0.911 209 T CB 0.633 69.463 68.868 -0.062 0.000 1.127 209 T HN 0.979 nan 8.240 nan 0.000 0.514 210 L N 1.799 122.680 121.223 -0.570 0.000 2.349 210 L HA 0.748 5.088 4.340 0.000 0.000 0.278 210 L C -2.046 174.392 176.870 -0.719 0.000 0.996 210 L CA -1.492 53.100 54.840 -0.412 0.000 0.825 210 L CB 1.120 43.038 42.059 -0.234 0.000 1.243 210 L HN 0.125 nan 8.230 nan 0.000 0.412 211 F N 2.875 122.654 119.950 -0.285 0.000 2.493 211 F HA 0.435 4.962 4.527 0.000 0.000 0.329 211 F C 0.317 176.062 175.800 -0.092 0.000 1.126 211 F CA -0.690 57.157 58.000 -0.255 0.000 0.937 211 F CB 1.649 40.336 39.000 -0.523 0.000 1.146 211 F HN 0.450 nan 8.300 nan 0.000 0.442 212 E N 3.520 123.791 120.200 0.118 0.000 2.044 212 E HA 0.146 4.496 4.350 0.000 0.000 0.282 212 E C -0.900 175.852 176.600 0.253 0.000 1.031 212 E CA -0.329 56.162 56.400 0.152 0.000 0.824 212 E CB 0.732 30.526 29.700 0.156 0.000 1.076 212 E HN 0.700 nan 8.360 nan 0.000 0.395 213 Q N 3.333 123.255 119.800 0.203 0.000 2.282 213 Q HA 0.286 4.626 4.340 0.000 0.000 0.260 213 Q C -1.392 174.681 176.000 0.121 0.000 0.964 213 Q CA -0.718 55.230 55.803 0.241 0.000 0.880 213 Q CB 1.038 29.919 28.738 0.240 0.000 1.286 213 Q HN 0.578 nan 8.270 nan 0.000 0.445 214 H N 1.021 120.167 119.070 0.127 0.000 2.797 214 H HA 0.575 5.132 4.556 0.001 0.000 0.372 214 H C -1.105 174.295 175.328 0.120 0.000 1.168 214 H CA -0.635 55.479 56.048 0.110 0.000 1.163 214 H CB 1.823 31.637 29.762 0.086 0.000 1.778 214 H HN 0.503 nan 8.280 nan 0.000 0.551 215 E N 0.967 121.305 120.200 0.230 0.000 2.378 215 E HA 0.343 4.693 4.350 0.000 0.000 0.283 215 E C -1.558 175.146 176.600 0.174 0.000 0.979 215 E CA -0.601 55.928 56.400 0.214 0.000 0.795 215 E CB 1.784 31.654 29.700 0.284 0.000 1.221 215 E HN 0.567 nan 8.360 nan 0.000 0.428 216 S N 1.489 117.292 115.700 0.172 0.000 2.532 216 S HA 0.684 5.154 4.470 0.000 0.000 0.299 216 S C -0.994 173.677 174.600 0.119 0.000 1.105 216 S CA -0.635 57.635 58.200 0.117 0.000 1.018 216 S CB 1.453 64.709 63.200 0.093 0.000 1.021 216 S HN 0.564 nan 8.310 nan 0.000 0.483 217 S N 1.112 116.837 115.700 0.041 0.000 2.546 217 S HA 0.867 5.337 4.470 0.000 0.000 0.274 217 S C -1.264 173.306 174.600 -0.051 0.000 1.121 217 S CA -0.739 57.449 58.200 -0.020 0.000 0.887 217 S CB 1.454 64.567 63.200 -0.144 0.000 1.094 217 S HN 0.449 nan 8.310 nan 0.000 0.474 218 V N 1.075 120.940 119.914 -0.081 0.000 2.733 218 V HA 0.808 4.928 4.120 0.000 0.000 0.306 218 V C -0.075 175.899 176.094 -0.199 0.000 1.084 218 V CA -0.578 61.653 62.300 -0.115 0.000 0.905 218 V CB 1.663 33.450 31.823 -0.060 0.000 1.010 218 V HN 1.326 nan 8.190 nan 0.000 0.424 219 A N 5.609 128.203 122.820 -0.377 0.000 2.301 219 A HA 1.004 5.324 4.320 0.000 0.000 0.312 219 A C -0.027 177.350 177.584 -0.345 0.000 1.182 219 A CA -0.444 51.275 52.037 -0.530 0.000 0.826 219 A CB 0.792 18.881 19.000 -1.519 0.000 1.134 219 A HN 1.068 nan 8.150 nan 0.000 0.501 220 R N 0.621 121.015 120.500 -0.178 0.000 2.756 220 R HA 0.593 4.933 4.340 0.000 0.000 0.273 220 R C -1.742 174.579 176.300 0.034 0.000 1.030 220 R CA -0.849 55.179 56.100 -0.120 0.000 0.887 220 R CB 0.481 30.773 30.300 -0.014 0.000 1.274 220 R HN 0.443 nan 8.270 nan 0.000 0.461 221 Y N -0.400 120.033 120.300 0.221 0.000 2.565 221 Y HA 0.508 5.058 4.550 0.000 0.000 0.325 221 Y C 0.239 176.295 175.900 0.260 0.000 1.221 221 Y CA -1.434 56.864 58.100 0.330 0.000 1.316 221 Y CB 1.182 39.776 38.460 0.223 0.000 1.404 221 Y HN 0.637 nan 8.280 nan 0.000 0.527 222 C N 3.013 122.587 119.300 0.456 0.000 2.349 222 C HA 0.214 4.674 4.460 0.000 0.000 0.348 222 C C 0.800 175.869 174.990 0.131 0.000 1.223 222 C CA -0.330 58.777 59.018 0.148 0.000 1.746 222 C CB -1.639 26.154 27.740 0.089 0.000 2.360 222 C HN 0.901 nan 8.230 nan 0.000 0.533 223 Q N 3.019 122.869 119.800 0.082 0.000 2.217 223 Q HA 0.044 4.384 4.340 0.000 0.000 0.217 223 Q C 1.150 177.169 176.000 0.031 0.000 0.844 223 Q CA 0.727 56.571 55.803 0.069 0.000 0.957 223 Q CB -0.266 28.520 28.738 0.080 0.000 1.127 223 Q HN 0.824 nan 8.270 nan 0.000 0.503 224 T N -1.811 112.748 114.554 0.007 0.000 2.978 224 T HA 0.100 4.450 4.350 0.000 0.000 0.262 224 T C 0.928 175.627 174.700 -0.002 0.000 1.063 224 T CA 0.166 62.263 62.100 -0.005 0.000 1.140 224 T CB -0.212 68.640 68.868 -0.026 0.000 0.886 224 T HN 0.274 nan 8.240 nan 0.000 0.470 225 C N 3.466 122.768 119.300 0.003 0.000 2.271 225 C HA 0.596 5.056 4.460 0.000 0.000 0.323 225 C C -2.391 172.610 174.990 0.018 0.000 1.245 225 C CA -1.862 57.160 59.018 0.006 0.000 1.548 225 C CB 0.433 28.174 27.740 0.002 0.000 2.214 225 C HN 0.405 nan 8.230 nan 0.000 0.477 226 P HA 0.179 nan 4.420 nan 0.000 0.271 226 P C -0.089 177.215 177.300 0.005 0.000 1.220 226 P CA 0.307 63.412 63.100 0.009 0.000 0.768 226 P CB 0.658 32.358 31.700 0.001 0.000 0.848 227 S N 2.074 117.776 115.700 0.002 0.000 2.565 227 S HA 0.173 4.643 4.470 0.000 0.000 0.276 227 S C 0.941 175.518 174.600 -0.039 0.000 1.326 227 S CA -0.327 57.868 58.200 -0.008 0.000 1.045 227 S CB 0.416 63.611 63.200 -0.008 0.000 0.918 227 S HN 0.239 nan 8.310 nan 0.000 0.505 228 K N 3.326 123.700 120.400 -0.044 0.000 2.374 228 K HA 0.414 4.734 4.320 0.000 0.000 0.196 228 K C 0.469 177.010 176.600 -0.099 0.000 1.023 228 K CA 0.487 56.741 56.287 -0.054 0.000 1.103 228 K CB 0.004 32.484 32.500 -0.032 0.000 0.848 228 K HN 0.677 nan 8.250 nan 0.000 0.528 229 L N -1.853 119.264 121.223 -0.178 0.000 3.135 229 L HA 0.329 4.669 4.340 0.000 0.000 0.279 229 L C 0.745 177.317 176.870 -0.496 0.000 1.200 229 L CA 0.148 54.788 54.840 -0.333 0.000 1.016 229 L CB 0.943 42.755 42.059 -0.411 0.000 1.391 229 L HN 0.266 nan 8.230 nan 0.000 0.588 230 G N -0.114 108.502 108.800 -0.307 0.000 2.148 230 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 230 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 230 G C 0.210 174.996 174.900 -0.190 0.000 0.981 230 G CA -0.034 44.933 45.100 -0.222 0.000 0.670 230 G HN 0.381 nan 8.290 nan 0.000 0.528 231 H N 0.415 119.453 119.070 -0.054 0.000 2.546 231 H HA 0.297 4.853 4.556 0.000 0.000 0.365 231 H C 1.253 176.514 175.328 -0.111 0.000 1.220 231 H CA -0.089 55.913 56.048 -0.076 0.000 1.386 231 H CB 0.263 29.987 29.762 -0.063 0.000 1.510 231 H HN 0.467 nan 8.280 nan 0.000 0.591 232 N N 0.000 118.674 118.700 -0.044 0.000 1.763 232 N HA 0.000 4.740 4.740 0.000 0.000 0.220 232 N CA 0.000 52.881 53.050 -0.282 0.000 0.885 232 N CB 0.000 38.078 38.487 -0.681 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667