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 1q31_1_B DATA FIRST_RESID 4 DATA SEQUENCE LFKGPRDYNP ISSTICHLTN ESDGHTTSLY GIGFGPFIIT NKHLFRRNNG DATA SEQUENCE TLLVQSLHGV FKVKNTTTLQ QHLIDGRDMI IIRMPKDFPP FPQKLKFREP DATA SEQUENCE QREERICLVT TNFQTKSMSS MVSDTSCTFP SSDGIFWKHW IQTKDGQAGS DATA SEQUENCE PLVSTRDGFI VGIHSASNFT NTNNYFTSVP KNFMELLTNQ EAQQWVSGWR DATA SEQUENCE LNADSVLWGG HKVFMSKPXX XXXXXXXXXX XMNELVYSQ 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.838 176.870 -0.054 0.000 1.165 4 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 4 L CB 0.000 42.085 42.059 0.044 0.000 0.961 5 F N 1.102 121.058 119.950 0.010 0.000 2.646 5 F HA 0.003 4.530 4.527 -0.001 0.000 0.363 5 F C 1.001 176.806 175.800 0.008 0.000 1.143 5 F CA 0.242 58.249 58.000 0.011 0.000 1.356 5 F CB 0.044 39.052 39.000 0.013 0.000 1.055 5 F HN 0.361 nan 8.300 nan 0.000 0.606 6 K N 1.647 122.156 120.400 0.180 0.000 2.382 6 K HA 0.344 4.663 4.320 -0.001 0.000 0.275 6 K C 0.644 177.299 176.600 0.092 0.000 1.009 6 K CA 0.241 56.587 56.287 0.098 0.000 0.970 6 K CB 0.494 33.030 32.500 0.060 0.000 0.934 6 K HN 0.717 nan 8.250 nan 0.000 0.479 7 G N 3.346 112.179 108.800 0.055 0.000 2.590 7 G HA2 0.124 4.083 3.960 -0.001 0.000 0.276 7 G HA3 0.124 4.083 3.960 -0.001 0.000 0.276 7 G C -1.939 172.977 174.900 0.027 0.000 1.337 7 G CA -0.939 44.185 45.100 0.039 0.000 1.030 7 G HN 0.542 nan 8.290 nan 0.000 0.534 8 P HA 0.264 nan 4.420 nan 0.000 0.264 8 P C -0.311 176.971 177.300 -0.030 0.000 1.193 8 P CA 0.259 63.364 63.100 0.010 0.000 0.763 8 P CB 0.612 32.316 31.700 0.005 0.000 0.810 9 R N 2.529 122.993 120.500 -0.060 0.000 2.599 9 R HA 0.385 4.725 4.340 -0.001 0.000 0.295 9 R C -1.123 174.976 176.300 -0.335 0.000 0.963 9 R CA -0.636 55.317 56.100 -0.244 0.000 0.883 9 R CB 0.880 30.951 30.300 -0.381 0.000 1.171 9 R HN 0.231 nan 8.270 nan 0.000 0.450 10 D N 3.813 124.023 120.400 -0.317 0.000 2.347 10 D HA 0.089 4.729 4.640 -0.001 0.000 0.235 10 D C -0.499 175.627 176.300 -0.290 0.000 1.149 10 D CA -0.069 53.810 54.000 -0.201 0.000 0.850 10 D CB 0.473 41.211 40.800 -0.104 0.000 1.061 10 D HN 0.644 nan 8.370 nan 0.000 0.487 11 Y N 2.280 122.562 120.300 -0.030 0.000 2.457 11 Y HA 0.156 4.705 4.550 -0.001 0.000 0.263 11 Y C 1.856 177.733 175.900 -0.038 0.000 1.164 11 Y CA -0.448 57.627 58.100 -0.042 0.000 1.274 11 Y CB 0.044 38.469 38.460 -0.060 0.000 1.097 11 Y HN 0.364 nan 8.280 nan 0.000 0.523 12 N N 0.981 119.735 118.700 0.090 0.000 2.166 12 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 12 N C -1.020 174.518 175.510 0.046 0.000 1.019 12 N CA 1.216 54.300 53.050 0.058 0.000 0.856 12 N CB -1.322 37.189 38.487 0.040 0.000 0.993 12 N HN 0.307 nan 8.380 nan 0.000 0.426 13 P HA -0.023 nan 4.420 nan 0.000 0.217 13 P C 1.676 178.997 177.300 0.035 0.000 1.150 13 P CA 0.777 63.892 63.100 0.025 0.000 0.832 13 P CB 0.144 31.842 31.700 -0.002 0.000 0.787 14 I N -0.645 119.945 120.570 0.032 0.000 2.233 14 I HA -0.183 3.987 4.170 -0.001 0.000 0.243 14 I C 2.323 178.459 176.117 0.032 0.000 1.093 14 I CA 1.873 63.187 61.300 0.024 0.000 1.380 14 I CB -0.754 37.264 38.000 0.029 0.000 1.067 14 I HN 0.069 nan 8.210 nan 0.000 0.413 15 S N 0.809 116.529 115.700 0.034 0.000 2.383 15 S HA -0.175 4.294 4.470 -0.001 0.000 0.227 15 S C 2.168 176.790 174.600 0.038 0.000 1.026 15 S CA 1.218 59.419 58.200 0.003 0.000 0.981 15 S CB -0.874 62.306 63.200 -0.035 0.000 0.818 15 S HN 0.545 nan 8.310 nan 0.000 0.472 16 S N 2.495 118.235 115.700 0.065 0.000 2.407 16 S HA -0.206 4.263 4.470 -0.001 0.000 0.235 16 S C 1.983 176.685 174.600 0.171 0.000 1.036 16 S CA 1.797 60.061 58.200 0.107 0.000 1.013 16 S CB -1.819 61.442 63.200 0.102 0.000 0.820 16 S HN 0.878 nan 8.310 nan 0.000 0.476 17 T N -0.543 114.111 114.554 0.167 0.000 3.113 17 T HA 0.322 4.672 4.350 -0.001 0.000 0.256 17 T C 0.694 175.472 174.700 0.129 0.000 1.131 17 T CA -0.290 61.939 62.100 0.216 0.000 1.074 17 T CB -0.791 68.162 68.868 0.141 0.000 0.944 17 T HN 0.471 nan 8.240 nan 0.000 0.516 18 I N 2.246 122.895 120.570 0.131 0.000 2.556 18 I HA 0.209 4.378 4.170 -0.001 0.000 0.284 18 I C 0.156 176.451 176.117 0.296 0.000 1.114 18 I CA -0.805 60.584 61.300 0.148 0.000 1.418 18 I CB 0.243 38.290 38.000 0.077 0.000 1.394 18 I HN 0.329 nan 8.210 nan 0.000 0.552 19 C N 5.157 124.639 119.300 0.302 0.000 2.667 19 C HA 0.448 4.907 4.460 -0.001 0.000 0.323 19 C C 0.010 175.181 174.990 0.303 0.000 1.214 19 C CA -0.730 58.512 59.018 0.373 0.000 1.721 19 C CB 1.441 29.343 27.740 0.270 0.000 2.275 19 C HN 0.676 nan 8.230 nan 0.000 0.491 20 H N 1.320 120.505 119.070 0.192 0.000 2.481 20 H HA 0.686 5.241 4.556 -0.001 0.000 0.333 20 H C -1.534 173.744 175.328 -0.084 0.000 1.066 20 H CA -0.211 55.764 56.048 -0.123 0.000 1.209 20 H CB 0.923 30.649 29.762 -0.059 0.000 1.445 20 H HN 0.605 nan 8.280 nan 0.000 0.488 21 L N 3.749 124.629 121.223 -0.572 0.000 2.342 21 L HA 0.444 4.783 4.340 -0.001 0.000 0.271 21 L C -0.077 176.621 176.870 -0.288 0.000 1.008 21 L CA -0.731 53.943 54.840 -0.277 0.000 0.818 21 L CB 2.206 44.136 42.059 -0.216 0.000 1.296 21 L HN 0.554 nan 8.230 nan 0.000 0.427 22 T N 1.404 115.889 114.554 -0.116 0.000 2.965 22 T HA 0.234 4.584 4.350 -0.001 0.000 0.306 22 T C -0.865 173.781 174.700 -0.091 0.000 0.991 22 T CA -0.596 61.457 62.100 -0.078 0.000 1.001 22 T CB 0.977 69.856 68.868 0.019 0.000 0.984 22 T HN 0.544 nan 8.240 nan 0.000 0.446 23 N N 3.008 121.621 118.700 -0.146 0.000 2.425 23 N HA 0.168 4.907 4.740 -0.001 0.000 0.268 23 N C -0.812 174.603 175.510 -0.158 0.000 0.991 23 N CA -0.228 52.727 53.050 -0.157 0.000 0.931 23 N CB 1.352 39.689 38.487 -0.249 0.000 1.130 23 N HN 0.655 nan 8.380 nan 0.000 0.493 24 E N 2.648 122.785 120.200 -0.104 0.000 2.376 24 E HA 0.257 4.607 4.350 -0.001 0.000 0.236 24 E C -1.131 175.429 176.600 -0.067 0.000 0.962 24 E CA -0.479 55.858 56.400 -0.105 0.000 0.768 24 E CB 0.552 30.219 29.700 -0.055 0.000 1.236 24 E HN 0.447 nan 8.360 nan 0.000 0.431 25 S N 2.269 117.917 115.700 -0.088 0.000 2.621 25 S HA 0.177 4.647 4.470 -0.001 0.000 0.302 25 S C -0.455 174.162 174.600 0.028 0.000 1.093 25 S CA -0.883 57.312 58.200 -0.009 0.000 1.017 25 S CB 1.196 64.411 63.200 0.025 0.000 1.077 25 S HN 0.550 nan 8.310 nan 0.000 0.517 26 D N 1.579 122.009 120.400 0.050 0.000 2.916 26 D HA -0.213 4.427 4.640 -0.001 0.000 0.209 26 D C 1.147 177.497 176.300 0.083 0.000 1.255 26 D CA 1.698 55.736 54.000 0.064 0.000 0.627 26 D CB -1.113 39.731 40.800 0.073 0.000 0.959 26 D HN 1.002 nan 8.370 nan 0.000 0.393 27 G N 0.387 109.222 108.800 0.058 0.000 4.677 27 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.215 27 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.215 27 G C 0.329 175.276 174.900 0.078 0.000 1.506 27 G CA 0.300 45.441 45.100 0.067 0.000 1.016 27 G HN 0.747 nan 8.290 nan 0.000 0.653 28 H N 2.468 121.549 119.070 0.018 0.000 2.639 28 H HA 0.593 5.149 4.556 -0.001 0.000 0.373 28 H C 0.135 175.475 175.328 0.020 0.000 1.372 28 H CA 1.657 57.718 56.048 0.021 0.000 1.448 28 H CB 0.981 30.756 29.762 0.023 0.000 1.544 28 H HN 1.057 nan 8.280 nan 0.000 0.615 29 T N -0.358 113.912 114.554 -0.474 0.000 2.993 29 T HA 0.375 4.725 4.350 -0.001 0.000 0.312 29 T C -0.936 173.615 174.700 -0.248 0.000 1.115 29 T CA -0.958 60.877 62.100 -0.443 0.000 1.027 29 T CB 1.285 70.058 68.868 -0.159 0.000 1.116 29 T HN 0.635 nan 8.240 nan 0.000 0.464 30 T N 2.919 117.338 114.554 -0.225 0.000 2.823 30 T HA 0.798 5.148 4.350 -0.001 0.000 0.279 30 T C -0.470 174.185 174.700 -0.075 0.000 0.998 30 T CA -0.746 61.327 62.100 -0.045 0.000 0.994 30 T CB 1.336 70.209 68.868 0.008 0.000 0.960 30 T HN 1.086 nan 8.240 nan 0.000 0.448 31 S N 2.438 118.119 115.700 -0.031 0.000 2.546 31 S HA 0.864 5.333 4.470 -0.001 0.000 0.272 31 S C -1.005 173.512 174.600 -0.139 0.000 1.140 31 S CA -0.987 57.147 58.200 -0.110 0.000 0.920 31 S CB 1.165 64.372 63.200 0.012 0.000 1.083 31 S HN 0.732 nan 8.310 nan 0.000 0.476 32 L N -1.176 119.823 121.223 -0.373 0.000 2.852 32 L HA 0.756 5.096 4.340 -0.001 0.000 0.268 32 L C -1.444 175.070 176.870 -0.593 0.000 1.033 32 L CA -1.366 53.304 54.840 -0.283 0.000 1.029 32 L CB -0.116 41.912 42.059 -0.052 0.000 1.598 32 L HN 0.668 nan 8.230 nan 0.000 0.358 33 Y N -0.949 119.264 120.300 -0.146 0.000 2.618 33 Y HA 0.903 5.452 4.550 -0.001 0.000 0.326 33 Y C 0.698 176.557 175.900 -0.068 0.000 1.168 33 Y CA -0.043 58.005 58.100 -0.088 0.000 1.269 33 Y CB 1.937 40.394 38.460 -0.005 0.000 1.388 33 Y HN 0.831 nan 8.280 nan 0.000 0.528 34 G N -0.055 108.830 108.800 0.142 0.000 2.673 34 G HA2 0.581 4.541 3.960 -0.001 0.000 0.292 34 G HA3 0.581 4.541 3.960 -0.001 0.000 0.292 34 G C -2.121 172.818 174.900 0.065 0.000 1.450 34 G CA -0.843 44.295 45.100 0.064 0.000 0.837 34 G HN 0.470 nan 8.290 nan 0.000 0.505 35 I N 1.230 121.824 120.570 0.040 0.000 2.362 35 I HA 0.470 4.640 4.170 -0.001 0.000 0.289 35 I C 0.882 176.959 176.117 -0.067 0.000 0.994 35 I CA -0.755 60.568 61.300 0.038 0.000 1.158 35 I CB 1.903 39.998 38.000 0.159 0.000 1.315 35 I HN 0.565 nan 8.210 nan 0.000 0.451 36 G N 5.637 114.225 108.800 -0.353 0.000 2.372 36 G HA2 0.516 4.476 3.960 -0.001 0.000 0.283 36 G HA3 0.516 4.476 3.960 -0.001 0.000 0.283 36 G C -1.355 173.401 174.900 -0.240 0.000 1.177 36 G CA -0.094 44.470 45.100 -0.893 0.000 0.842 36 G HN 0.448 nan 8.290 nan 0.000 0.503 37 F N 2.409 122.295 119.950 -0.106 0.000 2.653 37 F HA 0.527 5.054 4.527 -0.001 0.000 0.327 37 F C 0.705 176.637 175.800 0.221 0.000 1.195 37 F CA 0.484 58.575 58.000 0.152 0.000 0.993 37 F CB 1.163 40.291 39.000 0.214 0.000 1.259 37 F HN 1.232 nan 8.300 nan 0.000 0.478 38 G N 6.792 115.571 108.800 -0.035 0.000 2.583 38 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.292 38 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.292 38 G C -2.054 172.878 174.900 0.053 0.000 1.203 38 G CA 0.068 45.151 45.100 -0.028 0.000 0.987 38 G HN 0.578 nan 8.290 nan 0.000 0.554 39 P HA 0.294 nan 4.420 nan 0.000 0.257 39 P C -0.105 177.001 177.300 -0.324 0.000 1.281 39 P CA 0.369 63.278 63.100 -0.319 0.000 0.826 39 P CB -0.130 31.224 31.700 -0.577 0.000 1.237 40 F N -0.165 119.913 119.950 0.214 0.000 2.556 40 F HA 0.533 5.060 4.527 -0.001 0.000 0.327 40 F C 0.710 176.543 175.800 0.054 0.000 1.059 40 F CA -1.492 56.589 58.000 0.134 0.000 0.953 40 F CB 1.637 40.731 39.000 0.157 0.000 1.227 40 F HN -0.396 nan 8.300 nan 0.000 0.478 41 I N 2.736 123.437 120.570 0.220 0.000 2.418 41 I HA 0.340 4.510 4.170 -0.001 0.000 0.287 41 I C -0.873 175.291 176.117 0.079 0.000 1.008 41 I CA -0.462 60.866 61.300 0.047 0.000 1.104 41 I CB 1.660 39.658 38.000 -0.003 0.000 1.264 41 I HN 0.415 nan 8.210 nan 0.000 0.438 42 I N 6.214 126.815 120.570 0.051 0.000 2.301 42 I HA 0.275 4.445 4.170 -0.001 0.000 0.292 42 I C 0.462 176.589 176.117 0.016 0.000 1.046 42 I CA 0.343 61.658 61.300 0.025 0.000 1.282 42 I CB 1.251 39.266 38.000 0.024 0.000 1.409 42 I HN 0.581 nan 8.210 nan 0.000 0.484 43 T N 3.936 118.497 114.554 0.011 0.000 2.550 43 T HA 0.357 4.707 4.350 -0.001 0.000 0.256 43 T C -0.741 173.936 174.700 -0.038 0.000 0.866 43 T CA -0.686 61.410 62.100 -0.007 0.000 1.163 43 T CB 1.126 69.990 68.868 -0.007 0.000 1.460 43 T HN 0.474 nan 8.240 nan 0.000 0.498 44 N N 1.574 120.218 118.700 -0.093 0.000 2.439 44 N HA 0.313 5.052 4.740 -0.001 0.000 0.249 44 N C 0.753 176.236 175.510 -0.044 0.000 1.003 44 N CA -0.270 52.681 53.050 -0.164 0.000 0.942 44 N CB 1.276 39.485 38.487 -0.464 0.000 1.115 44 N HN 0.561 nan 8.380 nan 0.000 0.505 45 K N 1.620 122.073 120.400 0.089 0.000 2.318 45 K HA -0.273 4.046 4.320 -0.001 0.000 0.204 45 K C 1.013 177.934 176.600 0.535 0.000 1.044 45 K CA 1.403 57.901 56.287 0.352 0.000 0.932 45 K CB -0.086 32.584 32.500 0.282 0.000 0.734 45 K HN 0.753 nan 8.250 nan 0.000 0.473 46 H N -0.524 118.745 119.070 0.333 0.000 2.536 46 H HA 0.014 4.570 4.556 -0.001 0.000 0.276 46 H C 1.682 177.122 175.328 0.186 0.000 1.019 46 H CA -0.035 56.206 56.048 0.322 0.000 1.159 46 H CB -0.023 29.924 29.762 0.307 0.000 1.373 46 H HN 0.264 nan 8.280 nan 0.000 0.584 47 L N 0.174 121.402 121.223 0.010 0.000 2.291 47 L HA -0.007 4.333 4.340 -0.001 0.000 0.214 47 L C 0.327 176.987 176.870 -0.350 0.000 1.120 47 L CA 0.635 55.325 54.840 -0.250 0.000 0.799 47 L CB -0.109 41.676 42.059 -0.456 0.000 0.925 47 L HN 0.135 nan 8.230 nan 0.000 0.446 48 F N -0.563 119.467 119.950 0.133 0.000 2.986 48 F HA 0.190 4.717 4.527 -0.001 0.000 0.297 48 F C 1.689 177.487 175.800 -0.004 0.000 1.210 48 F CA -0.387 57.650 58.000 0.062 0.000 1.346 48 F CB -0.126 38.914 39.000 0.067 0.000 1.007 48 F HN -0.072 nan 8.300 nan 0.000 0.512 49 R N 1.158 121.757 120.500 0.165 0.000 2.159 49 R HA -0.016 4.324 4.340 -0.001 0.000 0.237 49 R C 0.281 176.641 176.300 0.100 0.000 1.131 49 R CA 1.336 57.517 56.100 0.136 0.000 0.982 49 R CB -0.015 30.401 30.300 0.194 0.000 0.868 49 R HN 0.124 nan 8.270 nan 0.000 0.453 50 R N -1.006 119.582 120.500 0.146 0.000 2.774 50 R HA 0.277 4.617 4.340 -0.001 0.000 0.272 50 R C -1.210 175.169 176.300 0.132 0.000 1.000 50 R CA -0.801 55.377 56.100 0.129 0.000 0.906 50 R CB 1.541 31.973 30.300 0.220 0.000 1.227 50 R HN -0.021 nan 8.270 nan 0.000 0.468 51 N N 1.354 120.129 118.700 0.124 0.000 2.666 51 N HA 0.054 4.793 4.740 -0.001 0.000 0.253 51 N C -1.409 174.175 175.510 0.124 0.000 1.621 51 N CA -0.170 52.997 53.050 0.195 0.000 0.785 51 N CB 0.143 38.786 38.487 0.260 0.000 1.332 51 N HN 0.636 nan 8.380 nan 0.000 0.514 52 N N 0.268 119.023 118.700 0.091 0.000 2.636 52 N HA 0.445 5.184 4.740 -0.001 0.000 0.287 52 N C -0.287 175.257 175.510 0.056 0.000 1.817 52 N CA 0.069 53.161 53.050 0.069 0.000 0.842 52 N CB 0.374 38.894 38.487 0.054 0.000 1.353 52 N HN 0.419 nan 8.380 nan 0.000 0.500 53 G N -0.983 107.853 108.800 0.060 0.000 3.046 53 G HA2 0.359 4.319 3.960 -0.001 0.000 0.137 53 G HA3 0.359 4.319 3.960 -0.001 0.000 0.137 53 G C -1.209 173.721 174.900 0.050 0.000 1.207 53 G CA -0.017 45.108 45.100 0.042 0.000 1.218 53 G HN 0.299 nan 8.290 nan 0.000 0.625 54 T N -1.232 113.342 114.554 0.033 0.000 2.885 54 T HA 0.677 5.027 4.350 -0.001 0.000 0.285 54 T C -1.255 173.466 174.700 0.035 0.000 1.019 54 T CA -0.537 61.589 62.100 0.044 0.000 1.010 54 T CB 2.175 71.065 68.868 0.035 0.000 1.022 54 T HN 0.781 nan 8.240 nan 0.000 0.466 55 L N 2.918 124.181 121.223 0.066 0.000 2.325 55 L HA 0.590 4.929 4.340 -0.001 0.000 0.281 55 L C -0.904 176.022 176.870 0.094 0.000 1.004 55 L CA -1.101 53.768 54.840 0.049 0.000 0.823 55 L CB 1.289 43.383 42.059 0.058 0.000 1.236 55 L HN 0.838 nan 8.230 nan 0.000 0.415 56 L N 6.605 127.866 121.223 0.065 0.000 2.270 56 L HA 0.510 4.850 4.340 -0.001 0.000 0.286 56 L C -0.946 175.994 176.870 0.117 0.000 1.059 56 L CA -0.524 54.377 54.840 0.102 0.000 0.839 56 L CB 0.941 43.040 42.059 0.067 0.000 1.221 56 L HN 0.440 nan 8.230 nan 0.000 0.431 57 V N 4.658 124.688 119.914 0.194 0.000 2.607 57 V HA 0.245 4.364 4.120 -0.001 0.000 0.289 57 V C 0.048 176.270 176.094 0.214 0.000 1.053 57 V CA -0.338 62.085 62.300 0.206 0.000 0.996 57 V CB 1.473 33.461 31.823 0.275 0.000 0.995 57 V HN 0.761 nan 8.190 nan 0.000 0.476 58 Q N 2.942 122.848 119.800 0.177 0.000 2.891 58 Q HA 0.387 4.726 4.340 -0.001 0.000 0.242 58 Q C -0.299 175.744 176.000 0.072 0.000 0.959 58 Q CA -0.283 55.550 55.803 0.051 0.000 0.707 58 Q CB 1.322 30.016 28.738 -0.073 0.000 1.283 58 Q HN 0.988 nan 8.270 nan 0.000 0.480 59 S N 1.643 117.411 115.700 0.112 0.000 2.690 59 S HA 0.417 4.886 4.470 -0.001 0.000 0.285 59 S C 1.059 175.668 174.600 0.013 0.000 1.135 59 S CA -0.839 57.444 58.200 0.139 0.000 1.020 59 S CB 0.517 63.706 63.200 -0.018 0.000 1.159 59 S HN 0.666 nan 8.310 nan 0.000 0.534 60 L N 0.208 121.434 121.223 0.004 0.000 2.465 60 L HA -0.010 4.329 4.340 -0.001 0.000 0.224 60 L C 2.008 178.911 176.870 0.055 0.000 1.145 60 L CA 0.984 55.870 54.840 0.077 0.000 0.834 60 L CB -0.836 41.295 42.059 0.121 0.000 0.944 60 L HN 0.777 nan 8.230 nan 0.000 0.451 61 H N -0.642 118.415 119.070 -0.022 0.000 2.547 61 H HA 0.124 4.680 4.556 -0.001 0.000 0.272 61 H C 1.399 176.689 175.328 -0.065 0.000 0.989 61 H CA 0.040 56.037 56.048 -0.086 0.000 1.214 61 H CB 0.304 29.948 29.762 -0.196 0.000 1.389 61 H HN 0.455 nan 8.280 nan 0.000 0.577 62 G N 0.103 108.929 108.800 0.042 0.000 2.250 62 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.196 62 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.196 62 G C -1.436 173.464 174.900 0.001 0.000 1.308 62 G CA -0.349 44.748 45.100 -0.004 0.000 1.207 62 G HN 0.068 nan 8.290 nan 0.000 0.505 63 V N 1.166 121.098 119.914 0.029 0.000 2.409 63 V HA 0.623 4.742 4.120 -0.001 0.000 0.290 63 V C -0.626 175.556 176.094 0.146 0.000 1.017 63 V CA -0.396 61.948 62.300 0.073 0.000 0.841 63 V CB 1.250 33.080 31.823 0.010 0.000 1.003 63 V HN 0.832 nan 8.190 nan 0.000 0.426 64 F N 4.814 124.825 119.950 0.103 0.000 2.440 64 F HA 0.735 5.261 4.527 -0.001 0.000 0.328 64 F C 0.032 175.909 175.800 0.129 0.000 1.070 64 F CA -0.468 57.622 58.000 0.150 0.000 1.011 64 F CB 1.436 40.637 39.000 0.334 0.000 1.226 64 F HN 0.388 nan 8.300 nan 0.000 0.491 65 K N 3.659 124.162 120.400 0.171 0.000 2.482 65 K HA 0.554 4.873 4.320 -0.001 0.000 0.251 65 K C -2.162 174.600 176.600 0.269 0.000 0.936 65 K CA -0.745 55.670 56.287 0.214 0.000 0.791 65 K CB 2.037 34.558 32.500 0.036 0.000 1.213 65 K HN 0.491 nan 8.250 nan 0.000 0.428 66 V N 5.555 125.658 119.914 0.315 0.000 2.333 66 V HA 0.148 4.267 4.120 -0.001 0.000 0.274 66 V C 0.518 176.700 176.094 0.146 0.000 1.028 66 V CA -0.515 61.954 62.300 0.283 0.000 0.851 66 V CB 1.134 33.096 31.823 0.233 0.000 1.000 66 V HN 0.835 nan 8.190 nan 0.000 0.456 67 K N 2.514 122.979 120.400 0.109 0.000 2.280 67 K HA -0.029 4.290 4.320 -0.001 0.000 0.202 67 K C 0.882 177.523 176.600 0.069 0.000 1.047 67 K CA 0.939 57.266 56.287 0.066 0.000 0.942 67 K CB 0.045 32.571 32.500 0.043 0.000 0.739 67 K HN 0.527 nan 8.250 nan 0.000 0.457 68 N N -0.133 118.619 118.700 0.087 0.000 2.607 68 N HA 0.016 4.755 4.740 -0.001 0.000 0.271 68 N C 0.125 175.697 175.510 0.103 0.000 1.142 68 N CA 0.029 53.129 53.050 0.082 0.000 0.810 68 N CB 1.270 39.798 38.487 0.068 0.000 1.306 68 N HN 0.086 nan 8.380 nan 0.000 0.536 69 T N -1.173 113.453 114.554 0.119 0.000 2.653 69 T HA -0.264 4.085 4.350 -0.001 0.000 0.268 69 T C 1.936 176.733 174.700 0.163 0.000 1.035 69 T CA 2.368 64.571 62.100 0.172 0.000 1.154 69 T CB -0.841 68.156 68.868 0.215 0.000 0.862 69 T HN 0.516 nan 8.240 nan 0.000 0.441 70 T N 0.815 115.444 114.554 0.124 0.000 2.918 70 T HA -0.172 4.178 4.350 -0.001 0.000 0.271 70 T C 1.963 176.712 174.700 0.081 0.000 1.104 70 T CA 1.920 64.078 62.100 0.097 0.000 1.114 70 T CB -1.381 67.532 68.868 0.075 0.000 0.855 70 T HN 0.763 nan 8.240 nan 0.000 0.518 71 T N -1.174 113.428 114.554 0.080 0.000 3.065 71 T HA 0.315 4.664 4.350 -0.001 0.000 0.252 71 T C 0.524 175.258 174.700 0.056 0.000 1.099 71 T CA -0.506 61.631 62.100 0.062 0.000 1.063 71 T CB -0.377 68.525 68.868 0.058 0.000 0.948 71 T HN 0.204 nan 8.240 nan 0.000 0.506 72 L N 3.282 124.553 121.223 0.079 0.000 2.500 72 L HA 0.241 4.581 4.340 -0.001 0.000 0.272 72 L C 0.506 177.420 176.870 0.073 0.000 1.149 72 L CA 0.186 55.070 54.840 0.074 0.000 0.897 72 L CB 0.185 42.324 42.059 0.133 0.000 1.178 72 L HN 0.317 nan 8.230 nan 0.000 0.473 73 Q N 5.071 124.894 119.800 0.038 0.000 2.255 73 Q HA 0.072 4.411 4.340 -0.001 0.000 0.280 73 Q C -0.293 175.919 176.000 0.353 0.000 1.068 73 Q CA 0.230 56.092 55.803 0.098 0.000 0.911 73 Q CB 0.549 29.150 28.738 -0.227 0.000 1.157 73 Q HN 0.619 nan 8.270 nan 0.000 0.380 74 Q N 1.643 121.705 119.800 0.436 0.000 2.356 74 Q HA 0.474 4.814 4.340 -0.001 0.000 0.270 74 Q C -1.154 174.939 176.000 0.156 0.000 1.058 74 Q CA -0.811 55.187 55.803 0.325 0.000 0.802 74 Q CB 2.101 30.834 28.738 -0.009 0.000 1.303 74 Q HN 0.682 nan 8.270 nan 0.000 0.444 75 H N 3.697 122.586 119.070 -0.303 0.000 2.587 75 H HA 0.455 5.010 4.556 -0.001 0.000 0.325 75 H C -0.969 174.078 175.328 -0.468 0.000 1.012 75 H CA -0.862 54.806 56.048 -0.634 0.000 1.213 75 H CB 0.905 29.893 29.762 -1.291 0.000 1.431 75 H HN 0.602 nan 8.280 nan 0.000 0.492 76 L N 5.242 126.374 121.223 -0.152 0.000 2.371 76 L HA 0.229 4.569 4.340 -0.001 0.000 0.272 76 L C -0.061 176.787 176.870 -0.037 0.000 1.124 76 L CA -0.827 53.880 54.840 -0.221 0.000 0.816 76 L CB 0.927 42.665 42.059 -0.535 0.000 1.129 76 L HN 0.620 nan 8.230 nan 0.000 0.448 77 I N 1.858 122.368 120.570 -0.100 0.000 2.297 77 I HA 0.157 4.326 4.170 -0.001 0.000 0.291 77 I C -0.038 176.034 176.117 -0.075 0.000 1.033 77 I CA -0.336 60.916 61.300 -0.079 0.000 1.253 77 I CB 0.836 38.759 38.000 -0.128 0.000 1.396 77 I HN 0.588 nan 8.210 nan 0.000 0.476 78 D N 4.761 125.127 120.400 -0.057 0.000 2.493 78 D HA 0.306 4.945 4.640 -0.001 0.000 0.240 78 D C 1.280 177.587 176.300 0.011 0.000 1.142 78 D CA 1.505 55.490 54.000 -0.025 0.000 0.872 78 D CB 0.571 41.349 40.800 -0.037 0.000 1.173 78 D HN 0.870 nan 8.370 nan 0.000 0.467 79 G N 2.281 111.145 108.800 0.106 0.000 2.175 79 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.265 79 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.265 79 G C 0.278 175.237 174.900 0.099 0.000 0.979 79 G CA 0.134 45.342 45.100 0.180 0.000 0.663 79 G HN 0.535 nan 8.290 nan 0.000 0.533 80 R N -0.629 119.804 120.500 -0.112 0.000 2.744 80 R HA 0.390 4.729 4.340 -0.001 0.000 0.279 80 R C -0.819 174.938 176.300 -0.904 0.000 0.977 80 R CA -0.811 54.945 56.100 -0.573 0.000 0.906 80 R CB 1.095 31.166 30.300 -0.383 0.000 1.197 80 R HN 0.046 nan 8.270 nan 0.000 0.463 81 D N 2.481 122.037 120.400 -1.407 0.000 2.977 81 D HA 0.058 4.697 4.640 -0.001 0.000 0.241 81 D C -0.432 175.594 176.300 -0.458 0.000 1.206 81 D CA 0.372 53.622 54.000 -1.251 0.000 0.902 81 D CB 0.024 40.148 40.800 -1.126 0.000 1.131 81 D HN 0.296 nan 8.370 nan 0.000 0.447 82 M N 0.827 120.228 119.600 -0.331 0.000 2.602 82 M HA 0.538 5.018 4.480 -0.001 0.000 0.312 82 M C -1.542 174.683 176.300 -0.124 0.000 1.181 82 M CA -0.913 54.267 55.300 -0.200 0.000 0.910 82 M CB 2.222 34.675 32.600 -0.245 0.000 1.723 82 M HN 0.017 nan 8.290 nan 0.000 0.459 83 I N 2.451 122.972 120.570 -0.081 0.000 2.984 83 I HA 0.491 4.661 4.170 -0.001 0.000 0.303 83 I C -1.930 174.142 176.117 -0.075 0.000 1.381 83 I CA -0.754 60.504 61.300 -0.070 0.000 0.988 83 I CB 2.430 40.459 38.000 0.048 0.000 1.307 83 I HN 0.693 nan 8.210 nan 0.000 0.460 84 I N 5.987 126.472 120.570 -0.141 0.000 2.509 84 I HA 0.484 4.653 4.170 -0.001 0.000 0.293 84 I C -0.860 175.320 176.117 0.106 0.000 1.020 84 I CA -0.718 60.506 61.300 -0.128 0.000 1.088 84 I CB 2.001 39.721 38.000 -0.468 0.000 1.267 84 I HN 0.310 nan 8.210 nan 0.000 0.430 85 I N 4.873 125.576 120.570 0.221 0.000 2.433 85 I HA 0.369 4.538 4.170 -0.001 0.000 0.292 85 I C -0.125 176.232 176.117 0.400 0.000 1.001 85 I CA -0.761 60.726 61.300 0.313 0.000 1.119 85 I CB 1.992 40.125 38.000 0.222 0.000 1.289 85 I HN 0.525 nan 8.210 nan 0.000 0.438 86 R N 7.138 127.826 120.500 0.314 0.000 2.215 86 R HA 0.405 4.745 4.340 -0.001 0.000 0.337 86 R C -0.532 175.729 176.300 -0.065 0.000 1.010 86 R CA -0.446 55.732 56.100 0.130 0.000 0.871 86 R CB 0.527 30.585 30.300 -0.404 0.000 1.134 86 R HN 0.437 nan 8.270 nan 0.000 0.477 87 M N 4.896 124.403 119.600 -0.155 0.000 2.240 87 M HA 0.197 4.677 4.480 -0.001 0.000 0.317 87 M C -1.682 174.473 176.300 -0.242 0.000 1.087 87 M CA -2.160 52.907 55.300 -0.388 0.000 1.176 87 M CB -0.206 31.818 32.600 -0.961 0.000 1.439 87 M HN 0.518 nan 8.290 nan 0.000 0.452 88 P HA -0.093 nan 4.420 nan 0.000 0.272 88 P C 0.472 177.787 177.300 0.025 0.000 1.225 88 P CA 0.213 63.298 63.100 -0.025 0.000 0.800 88 P CB 0.292 32.057 31.700 0.109 0.000 0.894 89 K N 1.287 121.713 120.400 0.043 0.000 2.288 89 K HA -0.072 4.247 4.320 -0.001 0.000 0.201 89 K C 0.547 177.199 176.600 0.086 0.000 1.048 89 K CA 1.366 57.675 56.287 0.037 0.000 0.956 89 K CB -0.602 31.905 32.500 0.011 0.000 0.746 89 K HN 0.553 nan 8.250 nan 0.000 0.461 90 D N 0.311 120.805 120.400 0.156 0.000 3.071 90 D HA 0.052 4.692 4.640 -0.001 0.000 0.259 90 D C -1.058 175.439 176.300 0.328 0.000 1.331 90 D CA -0.641 53.470 54.000 0.186 0.000 0.861 90 D CB -0.693 40.212 40.800 0.174 0.000 1.059 90 D HN 0.022 nan 8.370 nan 0.000 0.486 91 F N 1.989 121.967 119.950 0.047 0.000 2.518 91 F HA 0.367 4.894 4.527 -0.001 0.000 0.323 91 F C -2.374 173.383 175.800 -0.071 0.000 1.129 91 F CA -2.398 55.573 58.000 -0.048 0.000 0.920 91 F CB 2.003 40.801 39.000 -0.336 0.000 1.160 91 F HN -0.198 nan 8.300 nan 0.000 0.440 92 P HA 0.145 nan 4.420 nan 0.000 0.264 92 P C -2.646 174.354 177.300 -0.500 0.000 1.236 92 P CA -0.656 62.111 63.100 -0.555 0.000 0.811 92 P CB 0.161 31.470 31.700 -0.653 0.000 0.840 93 P HA 0.065 nan 4.420 nan 0.000 0.273 93 P C -0.429 176.824 177.300 -0.077 0.000 1.252 93 P CA 0.530 63.635 63.100 0.009 0.000 0.809 93 P CB 0.283 31.973 31.700 -0.017 0.000 1.017 94 F N -1.427 118.570 119.950 0.078 0.000 2.598 94 F HA 0.473 4.999 4.527 -0.001 0.000 0.327 94 F C -1.707 174.064 175.800 -0.048 0.000 1.057 94 F CA -2.009 56.041 58.000 0.083 0.000 0.957 94 F CB 0.380 39.451 39.000 0.118 0.000 1.278 94 F HN 0.198 nan 8.300 nan 0.000 0.484 95 P HA 0.119 nan 4.420 nan 0.000 0.291 95 P C -1.177 175.967 177.300 -0.260 0.000 1.287 95 P CA -0.013 63.063 63.100 -0.041 0.000 0.767 95 P CB 0.331 32.030 31.700 -0.002 0.000 1.290 96 Q N -1.155 118.446 119.800 -0.333 0.000 2.706 96 Q HA 0.152 4.491 4.340 -0.001 0.000 0.335 96 Q C 0.176 176.027 176.000 -0.248 0.000 0.796 96 Q CA -0.098 55.296 55.803 -0.682 0.000 1.046 96 Q CB 0.510 28.916 28.738 -0.554 0.000 1.448 96 Q HN 0.319 nan 8.270 nan 0.000 0.385 97 K N -0.389 119.947 120.400 -0.107 0.000 2.370 97 K HA 0.154 4.473 4.320 -0.001 0.000 0.194 97 K C 0.290 176.914 176.600 0.041 0.000 1.070 97 K CA -0.232 56.051 56.287 -0.005 0.000 0.998 97 K CB 0.819 33.309 32.500 -0.018 0.000 0.911 97 K HN 0.075 nan 8.250 nan 0.000 0.533 98 L N 2.500 123.788 121.223 0.108 0.000 2.543 98 L HA -0.081 4.259 4.340 -0.001 0.000 0.285 98 L C 0.201 177.044 176.870 -0.046 0.000 1.236 98 L CA 1.068 55.921 54.840 0.021 0.000 0.871 98 L CB 0.078 42.203 42.059 0.109 0.000 1.121 98 L HN -0.082 nan 8.230 nan 0.000 0.501 99 K N 3.571 123.702 120.400 -0.447 0.000 2.292 99 K HA 0.521 4.840 4.320 -0.001 0.000 0.257 99 K C -0.976 175.117 176.600 -0.844 0.000 0.940 99 K CA -0.405 55.458 56.287 -0.708 0.000 0.811 99 K CB 1.600 33.253 32.500 -1.412 0.000 1.120 99 K HN 0.170 nan 8.250 nan 0.000 0.428 100 F N 1.587 121.341 119.950 -0.328 0.000 2.541 100 F HA 0.611 5.137 4.527 -0.001 0.000 0.331 100 F C 0.642 176.487 175.800 0.075 0.000 1.057 100 F CA -0.664 57.284 58.000 -0.087 0.000 0.975 100 F CB 1.638 40.668 39.000 0.050 0.000 1.246 100 F HN 0.480 nan 8.300 nan 0.000 0.484 101 R N -0.557 120.136 120.500 0.323 0.000 2.828 101 R HA 0.335 4.674 4.340 -0.001 0.000 0.280 101 R C -1.998 174.367 176.300 0.108 0.000 1.020 101 R CA -1.088 55.171 56.100 0.265 0.000 0.855 101 R CB 0.983 31.530 30.300 0.412 0.000 1.278 101 R HN 0.593 nan 8.270 nan 0.000 0.495 102 E N 2.299 122.533 120.200 0.057 0.000 2.383 102 E HA 0.188 4.537 4.350 -0.001 0.000 0.264 102 E C -2.014 174.536 176.600 -0.083 0.000 1.050 102 E CA -1.826 54.558 56.400 -0.027 0.000 0.896 102 E CB 0.860 30.571 29.700 0.017 0.000 0.982 102 E HN 0.366 nan 8.360 nan 0.000 0.424 103 P HA 0.002 nan 4.420 nan 0.000 0.275 103 P C -1.093 176.109 177.300 -0.162 0.000 1.276 103 P CA -0.001 62.867 63.100 -0.387 0.000 0.782 103 P CB 0.419 31.556 31.700 -0.939 0.000 0.851 104 Q N 2.622 122.427 119.800 0.010 0.000 2.313 104 Q HA 0.166 4.505 4.340 -0.001 0.000 0.266 104 Q C 0.633 176.798 176.000 0.274 0.000 0.989 104 Q CA -0.267 55.623 55.803 0.145 0.000 0.890 104 Q CB 0.712 29.493 28.738 0.072 0.000 1.200 104 Q HN 0.365 nan 8.270 nan 0.000 0.396 105 R N 1.968 122.697 120.500 0.383 0.000 2.538 105 R HA -0.238 4.101 4.340 -0.001 0.000 0.273 105 R C 0.030 176.520 176.300 0.316 0.000 0.967 105 R CA 1.058 57.401 56.100 0.405 0.000 1.101 105 R CB 0.139 30.605 30.300 0.275 0.000 0.908 105 R HN 0.859 nan 8.270 nan 0.000 0.411 106 E N -0.554 119.864 120.200 0.363 0.000 3.680 106 E HA -0.308 4.042 4.350 -0.001 0.000 0.309 106 E C -0.377 176.294 176.600 0.119 0.000 0.793 106 E CA 1.610 58.165 56.400 0.258 0.000 1.083 106 E CB -0.582 29.322 29.700 0.340 0.000 1.548 106 E HN 0.824 nan 8.360 nan 0.000 0.456 107 E N 0.817 121.087 120.200 0.118 0.000 2.397 107 E HA 0.285 4.634 4.350 -0.001 0.000 0.254 107 E C -0.041 176.582 176.600 0.037 0.000 1.231 107 E CA -0.417 56.020 56.400 0.062 0.000 0.954 107 E CB 0.528 30.252 29.700 0.041 0.000 1.024 107 E HN 0.067 nan 8.360 nan 0.000 0.481 108 R N 0.799 121.317 120.500 0.030 0.000 2.297 108 R HA 0.489 4.829 4.340 -0.001 0.000 0.308 108 R C -0.150 176.153 176.300 0.006 0.000 1.029 108 R CA -0.459 55.661 56.100 0.033 0.000 0.929 108 R CB 0.617 30.954 30.300 0.062 0.000 1.046 108 R HN 0.586 nan 8.270 nan 0.000 0.461 109 I N -1.205 119.355 120.570 -0.016 0.000 2.865 109 I HA 0.682 4.851 4.170 -0.001 0.000 0.302 109 I C -0.700 175.345 176.117 -0.120 0.000 1.140 109 I CA -1.111 60.139 61.300 -0.082 0.000 1.021 109 I CB 2.273 40.184 38.000 -0.149 0.000 1.233 109 I HN 0.755 nan 8.210 nan 0.000 0.427 110 C N 3.437 122.631 119.300 -0.178 0.000 2.712 110 C HA 0.775 5.235 4.460 -0.001 0.000 0.308 110 C C -0.499 174.299 174.990 -0.320 0.000 1.201 110 C CA -0.902 57.973 59.018 -0.238 0.000 1.554 110 C CB 0.906 28.492 27.740 -0.256 0.000 2.117 110 C HN 0.936 nan 8.230 nan 0.000 0.480 111 L N 2.931 123.950 121.223 -0.340 0.000 2.305 111 L HA 0.694 5.033 4.340 -0.001 0.000 0.281 111 L C -0.272 176.395 176.870 -0.338 0.000 1.085 111 L CA 0.279 54.908 54.840 -0.351 0.000 0.813 111 L CB 1.080 42.928 42.059 -0.352 0.000 1.157 111 L HN 0.747 nan 8.230 nan 0.000 0.436 112 V N 4.798 124.521 119.914 -0.318 0.000 2.495 112 V HA 0.628 4.747 4.120 -0.001 0.000 0.298 112 V C 0.106 176.036 176.094 -0.273 0.000 1.031 112 V CA -0.355 61.763 62.300 -0.304 0.000 0.871 112 V CB 1.656 33.324 31.823 -0.259 0.000 0.988 112 V HN 0.906 nan 8.190 nan 0.000 0.432 113 T N 2.759 117.147 114.554 -0.277 0.000 2.742 113 T HA 0.591 4.940 4.350 -0.001 0.000 0.282 113 T C -0.607 173.928 174.700 -0.275 0.000 1.025 113 T CA -0.238 61.667 62.100 -0.325 0.000 1.020 113 T CB 2.224 70.843 68.868 -0.415 0.000 1.317 113 T HN 0.632 nan 8.240 nan 0.000 0.538 114 T N 2.464 116.812 114.554 -0.344 0.000 2.841 114 T HA 0.387 4.737 4.350 -0.001 0.000 0.283 114 T C 0.832 175.217 174.700 -0.526 0.000 1.000 114 T CA -0.799 61.053 62.100 -0.413 0.000 0.977 114 T CB 1.037 69.603 68.868 -0.503 0.000 0.979 114 T HN 0.711 nan 8.240 nan 0.000 0.446 115 N N 2.639 121.145 118.700 -0.322 0.000 2.280 115 N HA 0.071 4.811 4.740 -0.001 0.000 0.192 115 N C 0.156 175.658 175.510 -0.012 0.000 1.109 115 N CA -0.157 52.798 53.050 -0.158 0.000 0.855 115 N CB -0.446 38.007 38.487 -0.057 0.000 0.974 115 N HN 0.706 nan 8.380 nan 0.000 0.482 116 F N 0.309 120.292 119.950 0.055 0.000 2.151 116 F HA -0.292 4.234 4.527 -0.001 0.000 0.311 116 F C -0.015 175.808 175.800 0.039 0.000 0.131 116 F CA 1.088 59.121 58.000 0.054 0.000 0.892 116 F CB -0.698 38.335 39.000 0.056 0.000 4.037 116 F HN 0.095 nan 8.300 nan 0.000 0.198 117 Q N -0.510 119.440 119.800 0.250 0.000 2.207 117 Q HA 0.004 4.344 4.340 -0.001 0.000 0.273 117 Q C -0.095 175.965 176.000 0.100 0.000 0.995 117 Q CA 0.934 56.819 55.803 0.136 0.000 0.561 117 Q CB -1.523 27.278 28.738 0.106 0.000 0.672 117 Q HN 1.875 nan 8.270 nan 0.000 0.320 118 T N 0.508 115.113 114.554 0.085 0.000 0.578 118 T HA -0.249 4.100 4.350 -0.001 0.000 0.769 118 T C 1.279 176.021 174.700 0.069 0.000 0.992 118 T CA 1.824 63.964 62.100 0.067 0.000 4.055 118 T CB 0.189 69.086 68.868 0.047 0.000 2.290 118 T HN 0.696 nan 8.240 nan 0.000 0.395 119 K N 3.281 123.723 120.400 0.070 0.000 2.032 119 K HA -0.142 4.178 4.320 -0.001 0.000 0.218 119 K C 2.453 179.085 176.600 0.053 0.000 1.054 119 K CA 2.163 58.492 56.287 0.070 0.000 0.941 119 K CB -0.529 32.010 32.500 0.066 0.000 0.720 119 K HN 0.669 nan 8.250 nan 0.000 0.449 120 S N -0.024 115.700 115.700 0.041 0.000 2.607 120 S HA 0.061 4.531 4.470 -0.001 0.000 0.224 120 S C 1.058 175.675 174.600 0.029 0.000 0.969 120 S CA 0.505 58.724 58.200 0.031 0.000 0.927 120 S CB 0.145 63.358 63.200 0.022 0.000 0.772 120 S HN 0.282 nan 8.310 nan 0.000 0.533 121 M N 1.676 121.295 119.600 0.032 0.000 3.859 121 M HA 0.135 4.615 4.480 -0.001 0.000 0.494 121 M C -0.845 175.471 176.300 0.026 0.000 1.804 121 M CA -0.112 55.204 55.300 0.027 0.000 0.670 121 M CB 0.697 33.310 32.600 0.023 0.000 1.466 121 M HN 0.109 nan 8.290 nan 0.000 0.548 122 S N -0.325 115.392 115.700 0.028 0.000 2.461 122 S HA 0.835 5.305 4.470 -0.001 0.000 0.322 122 S C -0.472 174.119 174.600 -0.015 0.000 1.063 122 S CA -0.409 57.800 58.200 0.015 0.000 1.120 122 S CB 1.309 64.532 63.200 0.039 0.000 0.968 122 S HN 0.293 nan 8.310 nan 0.000 0.467 123 S N 2.577 118.255 115.700 -0.036 0.000 2.595 123 S HA 0.643 5.112 4.470 -0.001 0.000 0.270 123 S C -1.301 173.249 174.600 -0.085 0.000 1.145 123 S CA -0.947 57.219 58.200 -0.056 0.000 0.825 123 S CB 1.422 64.618 63.200 -0.007 0.000 1.107 123 S HN 0.819 nan 8.310 nan 0.000 0.461 124 M N 2.139 121.663 119.600 -0.126 0.000 2.310 124 M HA 0.316 4.795 4.480 -0.001 0.000 0.242 124 M C -1.624 174.553 176.300 -0.206 0.000 1.000 124 M CA -0.358 54.855 55.300 -0.145 0.000 0.970 124 M CB 1.895 34.404 32.600 -0.152 0.000 2.191 124 M HN 0.421 nan 8.290 nan 0.000 0.470 125 V N 3.309 123.090 119.914 -0.221 0.000 2.459 125 V HA 0.759 4.879 4.120 -0.001 0.000 0.295 125 V C 0.134 176.079 176.094 -0.248 0.000 1.029 125 V CA -0.045 62.056 62.300 -0.332 0.000 0.874 125 V CB 2.094 33.624 31.823 -0.488 0.000 0.985 125 V HN 0.976 nan 8.190 nan 0.000 0.438 126 S N 4.638 120.184 115.700 -0.257 0.000 2.625 126 S HA 0.335 4.804 4.470 -0.001 0.000 0.262 126 S C 0.043 174.548 174.600 -0.159 0.000 1.223 126 S CA -0.378 57.709 58.200 -0.188 0.000 0.993 126 S CB 0.875 63.958 63.200 -0.196 0.000 1.051 126 S HN 0.849 nan 8.310 nan 0.000 0.562 127 D N 0.248 120.584 120.400 -0.108 0.000 2.329 127 D HA 0.346 4.985 4.640 -0.001 0.000 0.246 127 D C -0.223 176.040 176.300 -0.062 0.000 1.111 127 D CA -0.001 53.956 54.000 -0.072 0.000 0.941 127 D CB 1.053 41.831 40.800 -0.037 0.000 1.169 127 D HN 0.597 nan 8.370 nan 0.000 0.441 128 T N 1.015 115.550 114.554 -0.030 0.000 2.918 128 T HA 0.400 4.750 4.350 -0.001 0.000 0.302 128 T C 0.024 174.749 174.700 0.042 0.000 1.045 128 T CA -0.312 61.789 62.100 0.002 0.000 1.114 128 T CB 0.805 69.701 68.868 0.046 0.000 0.965 128 T HN 0.256 nan 8.240 nan 0.000 0.540 129 S N 0.349 116.080 115.700 0.052 0.000 2.533 129 S HA 0.444 4.913 4.470 -0.001 0.000 0.271 129 S C -0.218 174.445 174.600 0.105 0.000 1.143 129 S CA -1.022 57.249 58.200 0.119 0.000 0.891 129 S CB 0.413 63.710 63.200 0.161 0.000 1.105 129 S HN 0.952 nan 8.310 nan 0.000 0.468 130 C N 2.331 121.706 119.300 0.125 0.000 2.656 130 C HA 0.822 5.282 4.460 -0.001 0.000 0.391 130 C C 0.820 175.746 174.990 -0.106 0.000 1.300 130 C CA -0.510 58.489 59.018 -0.031 0.000 2.302 130 C CB 0.145 27.837 27.740 -0.081 0.000 2.655 130 C HN 0.858 nan 8.230 nan 0.000 0.656 131 T N 0.946 115.296 114.554 -0.339 0.000 2.993 131 T HA 0.692 5.041 4.350 -0.001 0.000 0.312 131 T C -1.331 173.190 174.700 -0.299 0.000 1.115 131 T CA -0.271 61.725 62.100 -0.174 0.000 1.027 131 T CB 0.441 69.487 68.868 0.297 0.000 1.116 131 T HN 0.565 nan 8.240 nan 0.000 0.464 132 F N 3.633 123.741 119.950 0.262 0.000 2.588 132 F HA 0.584 5.110 4.527 -0.001 0.000 0.314 132 F C -2.078 173.445 175.800 -0.462 0.000 1.069 132 F CA -2.336 55.640 58.000 -0.040 0.000 0.931 132 F CB 1.773 40.786 39.000 0.022 0.000 1.260 132 F HN 0.355 nan 8.300 nan 0.000 0.465 133 P HA 0.098 nan 4.420 nan 0.000 0.310 133 P C -0.835 176.211 177.300 -0.423 0.000 1.309 133 P CA -0.166 62.199 63.100 -1.226 0.000 0.753 133 P CB 0.421 31.502 31.700 -1.030 0.000 1.491 134 S N -1.436 114.109 115.700 -0.259 0.000 2.194 134 S HA 0.410 4.880 4.470 -0.001 0.000 0.249 134 S C -0.552 174.106 174.600 0.096 0.000 0.777 134 S CA 0.050 58.288 58.200 0.064 0.000 0.947 134 S CB -1.245 62.166 63.200 0.352 0.000 1.282 134 S HN 0.502 nan 8.310 nan 0.000 0.383 135 S N 2.896 118.607 115.700 0.019 0.000 3.766 135 S HA -0.179 4.290 4.470 -0.001 0.000 0.630 135 S C 0.608 175.207 174.600 -0.001 0.000 2.290 135 S CA 0.582 58.793 58.200 0.018 0.000 3.343 135 S CB -1.377 61.863 63.200 0.067 0.000 0.282 135 S HN 0.829 nan 8.310 nan 0.000 1.183 136 D N 2.179 122.595 120.400 0.027 0.000 2.280 136 D HA 0.042 4.681 4.640 -0.001 0.000 0.206 136 D C 1.451 177.773 176.300 0.036 0.000 0.988 136 D CA 1.892 55.908 54.000 0.027 0.000 0.886 136 D CB -0.632 40.190 40.800 0.036 0.000 0.914 136 D HN 1.325 nan 8.370 nan 0.000 0.473 137 G N -0.333 108.482 108.800 0.025 0.000 2.159 137 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.170 137 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.170 137 G C 0.900 175.953 174.900 0.255 0.000 1.007 137 G CA 0.092 45.252 45.100 0.100 0.000 0.672 137 G HN 0.159 nan 8.290 nan 0.000 0.507 138 I N 0.301 120.922 120.570 0.085 0.000 2.054 138 I HA 0.194 4.363 4.170 -0.001 0.000 0.231 138 I C 1.674 177.757 176.117 -0.056 0.000 1.052 138 I CA 0.902 62.160 61.300 -0.071 0.000 1.320 138 I CB -1.145 36.729 38.000 -0.211 0.000 1.063 138 I HN 0.097 nan 8.210 nan 0.000 0.393 139 F N -1.099 118.891 119.950 0.066 0.000 2.370 139 F HA 0.231 4.758 4.527 -0.001 0.000 0.324 139 F C -0.157 175.679 175.800 0.059 0.000 1.116 139 F CA -0.346 57.655 58.000 0.002 0.000 1.123 139 F CB 0.477 39.413 39.000 -0.107 0.000 1.238 139 F HN -0.014 nan 8.300 nan 0.000 0.536 140 W N 0.835 121.933 121.300 -0.337 0.000 3.033 140 W HA 0.561 5.221 4.660 -0.001 0.000 0.336 140 W C -1.125 175.090 176.519 -0.506 0.000 1.173 140 W CA -1.071 55.959 57.345 -0.525 0.000 1.185 140 W CB 1.487 30.306 29.460 -1.069 0.000 1.425 140 W HN 0.206 nan 8.180 nan 0.000 0.536 141 K N 1.893 122.159 120.400 -0.222 0.000 2.130 141 K HA 0.578 4.898 4.320 -0.001 0.000 0.268 141 K C -0.728 175.506 176.600 -0.610 0.000 0.983 141 K CA -0.741 55.160 56.287 -0.644 0.000 0.893 141 K CB 1.428 33.589 32.500 -0.565 0.000 1.066 141 K HN 0.554 nan 8.250 nan 0.000 0.450 142 H N -1.772 116.718 119.070 -0.968 0.000 3.017 142 H HA 0.381 4.937 4.556 -0.001 0.000 0.346 142 H C -1.471 173.206 175.328 -1.086 0.000 1.286 142 H CA -1.072 54.544 56.048 -0.719 0.000 1.120 142 H CB 0.893 30.582 29.762 -0.121 0.000 1.860 142 H HN 0.609 nan 8.280 nan 0.000 0.542 143 W N 2.192 123.626 121.300 0.224 0.000 1.658 143 W HA 0.391 5.051 4.660 -0.001 0.000 0.325 143 W C -0.931 175.689 176.519 0.169 0.000 0.833 143 W CA -0.450 56.976 57.345 0.135 0.000 2.665 143 W CB 0.631 30.128 29.460 0.061 0.000 1.615 143 W HN 0.366 nan 8.180 nan 0.000 0.589 144 I N 1.787 122.568 120.570 0.353 0.000 2.315 144 I HA 0.096 4.265 4.170 -0.001 0.000 0.291 144 I C 0.780 176.966 176.117 0.115 0.000 1.006 144 I CA -0.451 60.931 61.300 0.136 0.000 1.265 144 I CB 1.064 39.015 38.000 -0.082 0.000 1.387 144 I HN -0.142 nan 8.210 nan 0.000 0.475 145 Q N 5.021 124.857 119.800 0.059 0.000 2.286 145 Q HA 0.135 4.474 4.340 -0.001 0.000 0.290 145 Q C -0.027 175.950 176.000 -0.039 0.000 1.049 145 Q CA 0.229 56.051 55.803 0.032 0.000 0.923 145 Q CB 0.285 29.037 28.738 0.023 0.000 1.183 145 Q HN 0.696 nan 8.270 nan 0.000 0.383 146 T N -0.548 113.969 114.554 -0.062 0.000 2.912 146 T HA 0.599 4.949 4.350 -0.001 0.000 0.299 146 T C -0.810 173.841 174.700 -0.081 0.000 1.052 146 T CA -1.239 60.750 62.100 -0.184 0.000 0.996 146 T CB 1.703 70.232 68.868 -0.566 0.000 1.070 146 T HN 0.559 nan 8.240 nan 0.000 0.465 147 K N 1.280 121.649 120.400 -0.051 0.000 2.221 147 K HA 0.591 4.910 4.320 -0.001 0.000 0.243 147 K C -1.164 175.485 176.600 0.082 0.000 0.968 147 K CA -1.079 55.230 56.287 0.036 0.000 0.846 147 K CB 0.897 33.424 32.500 0.045 0.000 1.141 147 K HN 0.425 nan 8.250 nan 0.000 0.434 148 D N 0.421 120.902 120.400 0.134 0.000 2.515 148 D HA 0.080 4.720 4.640 -0.001 0.000 0.232 148 D C 1.292 177.702 176.300 0.184 0.000 1.157 148 D CA 1.985 56.087 54.000 0.171 0.000 0.871 148 D CB 0.348 41.271 40.800 0.205 0.000 1.200 148 D HN 0.883 nan 8.370 nan 0.000 0.466 149 G N 1.515 110.444 108.800 0.215 0.000 2.199 149 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.254 149 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.254 149 G C 0.788 175.912 174.900 0.373 0.000 0.982 149 G CA 0.207 45.460 45.100 0.256 0.000 0.632 149 G HN 0.538 nan 8.290 nan 0.000 0.529 150 Q N 0.275 120.249 119.800 0.290 0.000 2.280 150 Q HA 0.556 4.896 4.340 -0.001 0.000 0.201 150 Q C 1.478 177.627 176.000 0.248 0.000 0.890 150 Q CA 0.366 56.302 55.803 0.220 0.000 0.947 150 Q CB 0.643 29.366 28.738 -0.025 0.000 1.081 150 Q HN 0.797 nan 8.270 nan 0.000 0.502 151 A N -0.084 122.950 122.820 0.356 0.000 2.406 151 A HA 0.429 4.748 4.320 -0.001 0.000 0.243 151 A C 1.246 178.975 177.584 0.242 0.000 1.082 151 A CA 0.831 53.088 52.037 0.367 0.000 0.786 151 A CB -0.127 19.068 19.000 0.325 0.000 1.029 151 A HN 0.482 nan 8.150 nan 0.000 0.495 152 G N 0.016 108.910 108.800 0.156 0.000 2.199 152 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.254 152 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.254 152 G C 0.492 175.447 174.900 0.091 0.000 0.982 152 G CA 0.416 45.576 45.100 0.100 0.000 0.632 152 G HN 1.186 nan 8.290 nan 0.000 0.529 153 S N 2.985 118.719 115.700 0.055 0.000 2.580 153 S HA 0.552 5.021 4.470 -0.001 0.000 0.274 153 S C -1.847 172.702 174.600 -0.086 0.000 1.329 153 S CA -0.587 57.564 58.200 -0.081 0.000 1.036 153 S CB 1.799 64.872 63.200 -0.211 0.000 0.919 153 S HN 0.394 nan 8.310 nan 0.000 0.515 154 P HA 0.300 nan 4.420 nan 0.000 0.279 154 P C -1.264 175.879 177.300 -0.262 0.000 1.239 154 P CA -0.422 62.580 63.100 -0.164 0.000 0.789 154 P CB 0.527 32.149 31.700 -0.130 0.000 0.933 155 L N 3.278 124.282 121.223 -0.366 0.000 2.280 155 L HA 0.370 4.710 4.340 -0.001 0.000 0.287 155 L C 0.012 176.671 176.870 -0.353 0.000 1.023 155 L CA -0.745 53.804 54.840 -0.484 0.000 0.819 155 L CB 1.761 43.277 42.059 -0.904 0.000 1.212 155 L HN 0.107 nan 8.230 nan 0.000 0.420 156 V N 2.093 121.864 119.914 -0.238 0.000 2.435 156 V HA 0.288 4.407 4.120 -0.001 0.000 0.290 156 V C 0.363 176.427 176.094 -0.050 0.000 1.030 156 V CA -0.606 61.634 62.300 -0.100 0.000 0.881 156 V CB 1.888 33.733 31.823 0.037 0.000 0.983 156 V HN 0.770 nan 8.190 nan 0.000 0.445 157 S N 3.182 118.866 115.700 -0.027 0.000 2.481 157 S HA 0.000 4.470 4.470 -0.001 0.000 0.282 157 S C 1.395 176.012 174.600 0.028 0.000 1.243 157 S CA 0.387 58.575 58.200 -0.020 0.000 1.078 157 S CB 0.763 63.938 63.200 -0.043 0.000 0.916 157 S HN 0.908 nan 8.310 nan 0.000 0.495 158 T N 4.782 119.360 114.554 0.040 0.000 2.929 158 T HA -0.072 4.278 4.350 -0.001 0.000 0.271 158 T C 1.835 176.553 174.700 0.030 0.000 1.085 158 T CA 1.418 63.565 62.100 0.078 0.000 1.125 158 T CB -0.199 68.720 68.868 0.085 0.000 0.874 158 T HN 0.735 nan 8.240 nan 0.000 0.494 159 R N 0.793 121.289 120.500 -0.007 0.000 2.064 159 R HA -0.084 4.255 4.340 -0.001 0.000 0.228 159 R C 2.039 178.295 176.300 -0.073 0.000 1.144 159 R CA 2.171 58.247 56.100 -0.041 0.000 0.932 159 R CB -0.046 30.216 30.300 -0.063 0.000 0.833 159 R HN 0.498 nan 8.270 nan 0.000 0.429 160 D N -3.028 117.300 120.400 -0.120 0.000 2.454 160 D HA 0.104 4.743 4.640 -0.001 0.000 0.214 160 D C 0.983 177.275 176.300 -0.014 0.000 1.088 160 D CA 0.881 54.784 54.000 -0.161 0.000 0.855 160 D CB 0.773 41.293 40.800 -0.466 0.000 1.025 160 D HN 0.480 nan 8.370 nan 0.000 0.502 161 G N 0.300 109.124 108.800 0.040 0.000 2.144 161 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.218 161 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.218 161 G C -0.017 175.023 174.900 0.234 0.000 0.988 161 G CA -0.226 44.932 45.100 0.096 0.000 0.659 161 G HN 0.355 nan 8.290 nan 0.000 0.522 162 F N 0.075 119.962 119.950 -0.106 0.000 2.378 162 F HA 0.604 5.131 4.527 -0.001 0.000 0.319 162 F C 1.343 177.020 175.800 -0.205 0.000 1.155 162 F CA -1.037 56.870 58.000 -0.155 0.000 1.157 162 F CB 0.802 39.738 39.000 -0.106 0.000 1.252 162 F HN -0.113 nan 8.300 nan 0.000 0.550 163 I N 2.175 122.631 120.570 -0.190 0.000 2.365 163 I HA 0.094 4.264 4.170 -0.001 0.000 0.291 163 I C 0.457 176.503 176.117 -0.119 0.000 1.004 163 I CA -0.359 60.790 61.300 -0.251 0.000 1.311 163 I CB 1.518 39.212 38.000 -0.509 0.000 1.401 163 I HN 0.409 nan 8.210 nan 0.000 0.491 164 V N 2.504 122.320 119.914 -0.165 0.000 3.085 164 V HA 0.761 4.881 4.120 -0.001 0.000 0.345 164 V C 0.310 176.294 176.094 -0.183 0.000 1.397 164 V CA 0.117 62.326 62.300 -0.152 0.000 1.165 164 V CB -0.402 31.309 31.823 -0.187 0.000 1.153 164 V HN 0.990 nan 8.190 nan 0.000 0.495 165 G N 0.901 109.579 108.800 -0.204 0.000 2.347 165 G HA2 0.336 4.295 3.960 -0.001 0.000 0.321 165 G HA3 0.336 4.295 3.960 -0.001 0.000 0.321 165 G C -1.297 173.485 174.900 -0.196 0.000 1.412 165 G CA -0.413 44.619 45.100 -0.113 0.000 0.990 165 G HN 1.140 nan 8.290 nan 0.000 0.637 166 I N -1.569 118.985 120.570 -0.027 0.000 2.433 166 I HA 0.696 4.866 4.170 -0.001 0.000 0.292 166 I C 0.257 176.430 176.117 0.094 0.000 1.001 166 I CA -1.200 60.087 61.300 -0.022 0.000 1.119 166 I CB 1.816 39.807 38.000 -0.016 0.000 1.289 166 I HN 0.729 nan 8.210 nan 0.000 0.438 167 H N 4.730 123.825 119.070 0.042 0.000 3.094 167 H HA 0.096 4.652 4.556 -0.001 0.000 0.320 167 H C -0.048 175.392 175.328 0.187 0.000 1.000 167 H CA 1.007 57.159 56.048 0.175 0.000 1.413 167 H CB 0.967 30.779 29.762 0.083 0.000 1.405 167 H HN 0.794 nan 8.280 nan 0.000 0.586 168 S N 2.741 118.097 115.700 -0.573 0.000 3.313 168 S HA 0.499 4.969 4.470 -0.001 0.000 0.247 168 S C -0.066 174.368 174.600 -0.276 0.000 1.058 168 S CA 0.197 58.283 58.200 -0.191 0.000 0.794 168 S CB 0.394 63.678 63.200 0.139 0.000 0.842 168 S HN 0.839 nan 8.310 nan 0.000 0.526 169 A N 0.848 123.407 122.820 -0.435 0.000 2.486 169 A HA 0.880 5.200 4.320 -0.001 0.000 0.289 169 A C -0.743 176.677 177.584 -0.273 0.000 1.176 169 A CA -0.528 51.265 52.037 -0.406 0.000 0.757 169 A CB 1.769 20.459 19.000 -0.517 0.000 1.337 169 A HN 0.216 nan 8.150 nan 0.000 0.423 170 S N -0.720 114.806 115.700 -0.291 0.000 2.564 170 S HA 0.544 5.014 4.470 -0.001 0.000 0.274 170 S C -0.441 174.252 174.600 0.155 0.000 1.124 170 S CA -0.560 57.625 58.200 -0.025 0.000 0.869 170 S CB 0.951 64.120 63.200 -0.052 0.000 1.105 170 S HN 1.215 nan 8.310 nan 0.000 0.472 171 N N 1.499 120.394 118.700 0.325 0.000 2.294 171 N HA 0.201 4.940 4.740 -0.001 0.000 0.248 171 N C 0.581 176.435 175.510 0.573 0.000 1.300 171 N CA -0.060 53.247 53.050 0.429 0.000 0.925 171 N CB -0.239 38.468 38.487 0.367 0.000 1.188 171 N HN 0.441 nan 8.380 nan 0.000 0.512 172 F N -1.508 118.532 119.950 0.150 0.000 2.259 172 F HA -0.031 4.495 4.527 -0.001 0.000 0.298 172 F C 2.537 178.358 175.800 0.034 0.000 1.088 172 F CA 1.537 59.563 58.000 0.043 0.000 1.358 172 F CB -1.236 37.733 39.000 -0.052 0.000 1.040 172 F HN 0.743 nan 8.300 nan 0.000 0.505 173 T N -3.244 111.467 114.554 0.260 0.000 3.067 173 T HA 0.014 4.363 4.350 -0.001 0.000 0.261 173 T C 0.634 175.428 174.700 0.157 0.000 1.110 173 T CA 0.746 62.942 62.100 0.161 0.000 1.113 173 T CB -0.761 68.189 68.868 0.138 0.000 0.917 173 T HN 0.412 nan 8.240 nan 0.000 0.499 174 N N 0.391 119.220 118.700 0.215 0.000 2.862 174 N HA -0.139 4.601 4.740 -0.001 0.000 0.246 174 N C 0.299 175.914 175.510 0.176 0.000 1.111 174 N CA 0.692 53.868 53.050 0.210 0.000 0.688 174 N CB -1.514 37.078 38.487 0.175 0.000 1.018 174 N HN 0.721 nan 8.380 nan 0.000 0.556 175 T N -4.536 110.135 114.554 0.194 0.000 3.111 175 T HA 0.231 4.581 4.350 -0.001 0.000 0.284 175 T C -0.093 174.771 174.700 0.275 0.000 0.983 175 T CA -0.272 61.954 62.100 0.209 0.000 0.900 175 T CB 0.464 69.440 68.868 0.181 0.000 1.132 175 T HN 0.118 nan 8.240 nan 0.000 0.531 176 N N 2.004 120.822 118.700 0.196 0.000 2.397 176 N HA 0.440 5.179 4.740 -0.001 0.000 0.291 176 N C -1.744 173.677 175.510 -0.148 0.000 1.065 176 N CA -0.427 52.649 53.050 0.044 0.000 0.884 176 N CB 2.129 40.724 38.487 0.182 0.000 1.551 176 N HN 0.178 nan 8.380 nan 0.000 0.487 177 N N 1.420 119.748 118.700 -0.620 0.000 2.284 177 N HA 0.441 5.180 4.740 -0.001 0.000 0.300 177 N C -1.358 173.622 175.510 -0.883 0.000 1.047 177 N CA -0.243 52.489 53.050 -0.531 0.000 0.821 177 N CB 1.670 39.867 38.487 -0.483 0.000 1.337 177 N HN 0.362 nan 8.380 nan 0.000 0.482 178 Y N 1.033 121.061 120.300 -0.455 0.000 2.462 178 Y HA 0.521 5.071 4.550 -0.001 0.000 0.346 178 Y C -0.197 175.602 175.900 -0.168 0.000 0.976 178 Y CA -1.210 56.661 58.100 -0.381 0.000 1.044 178 Y CB 1.199 39.298 38.460 -0.601 0.000 1.230 178 Y HN 0.393 nan 8.280 nan 0.000 0.455 179 F N -1.419 118.631 119.950 0.167 0.000 2.532 179 F HA 0.763 5.290 4.527 -0.001 0.000 0.321 179 F C -0.351 175.599 175.800 0.249 0.000 1.089 179 F CA -1.291 56.793 58.000 0.141 0.000 0.926 179 F CB 1.051 40.136 39.000 0.141 0.000 1.168 179 F HN 0.316 nan 8.300 nan 0.000 0.459 180 T N 2.853 117.621 114.554 0.358 0.000 2.834 180 T HA 0.298 4.648 4.350 -0.001 0.000 0.298 180 T C 0.253 175.041 174.700 0.146 0.000 0.966 180 T CA -0.172 61.959 62.100 0.053 0.000 1.141 180 T CB 0.118 68.903 68.868 -0.139 0.000 0.905 180 T HN 0.832 nan 8.240 nan 0.000 0.535 181 S N 2.792 118.475 115.700 -0.028 0.000 2.593 181 S HA 0.374 4.844 4.470 -0.001 0.000 0.269 181 S C 0.429 174.931 174.600 -0.162 0.000 1.334 181 S CA -1.078 57.079 58.200 -0.072 0.000 1.015 181 S CB 0.434 63.494 63.200 -0.232 0.000 0.912 181 S HN 0.438 nan 8.310 nan 0.000 0.541 182 V N 3.797 123.594 119.914 -0.196 0.000 2.843 182 V HA 0.306 4.425 4.120 -0.001 0.000 0.305 182 V C -1.535 174.415 176.094 -0.240 0.000 1.065 182 V CA -1.136 60.956 62.300 -0.347 0.000 1.116 182 V CB 0.216 31.904 31.823 -0.225 0.000 0.968 182 V HN 0.869 nan 8.190 nan 0.000 0.487 183 P HA 0.316 nan 4.420 nan 0.000 0.285 183 P C -1.010 176.299 177.300 0.013 0.000 1.280 183 P CA -1.044 62.006 63.100 -0.083 0.000 0.862 183 P CB 1.314 32.976 31.700 -0.064 0.000 1.153 184 K N 1.349 121.765 120.400 0.026 0.000 2.485 184 K HA -0.024 4.296 4.320 -0.001 0.000 0.277 184 K C 0.555 177.187 176.600 0.054 0.000 0.990 184 K CA 0.518 56.832 56.287 0.045 0.000 0.994 184 K CB -0.752 31.769 32.500 0.035 0.000 0.906 184 K HN 0.490 nan 8.250 nan 0.000 0.488 185 N N 1.985 120.719 118.700 0.056 0.000 2.708 185 N HA -0.273 4.466 4.740 -0.001 0.000 0.249 185 N C 0.146 175.660 175.510 0.005 0.000 1.097 185 N CA 0.413 53.479 53.050 0.027 0.000 0.710 185 N CB -1.071 37.416 38.487 0.000 0.000 1.032 185 N HN 0.482 nan 8.380 nan 0.000 0.551 186 F N 1.063 120.937 119.950 -0.127 0.000 2.102 186 F HA -0.040 4.487 4.527 -0.001 0.000 0.298 186 F C 2.393 178.027 175.800 -0.277 0.000 1.105 186 F CA 1.419 59.278 58.000 -0.235 0.000 1.239 186 F CB -0.033 38.803 39.000 -0.273 0.000 0.991 186 F HN 0.118 nan 8.300 nan 0.000 0.474 187 M N -0.052 119.456 119.600 -0.155 0.000 2.080 187 M HA -0.249 4.230 4.480 -0.001 0.000 0.260 187 M C 2.219 178.370 176.300 -0.248 0.000 1.068 187 M CA 1.974 57.139 55.300 -0.225 0.000 1.109 187 M CB -1.111 31.480 32.600 -0.015 0.000 1.342 187 M HN 0.166 nan 8.290 nan 0.000 0.405 188 E N 0.930 121.041 120.200 -0.148 0.000 2.086 188 E HA -0.232 4.117 4.350 -0.001 0.000 0.200 188 E C 1.771 178.261 176.600 -0.183 0.000 1.012 188 E CA 1.346 57.678 56.400 -0.114 0.000 0.812 188 E CB -0.545 29.113 29.700 -0.070 0.000 0.743 188 E HN 0.352 nan 8.360 nan 0.000 0.453 189 L N -0.063 120.979 121.223 -0.301 0.000 2.187 189 L HA -0.067 4.272 4.340 -0.001 0.000 0.213 189 L C 1.837 178.425 176.870 -0.470 0.000 1.100 189 L CA 1.557 56.166 54.840 -0.386 0.000 0.765 189 L CB -0.247 41.502 42.059 -0.516 0.000 0.904 189 L HN 0.260 nan 8.230 nan 0.000 0.437 190 L N -1.302 119.592 121.223 -0.547 0.000 2.375 190 L HA -0.026 4.313 4.340 -0.001 0.000 0.215 190 L C 2.111 178.977 176.870 -0.007 0.000 1.108 190 L CA 1.143 55.712 54.840 -0.452 0.000 0.830 190 L CB -0.568 41.010 42.059 -0.803 0.000 0.959 190 L HN 0.480 nan 8.230 nan 0.000 0.457 191 T N -5.098 109.455 114.554 -0.003 0.000 3.046 191 T HA 0.073 4.422 4.350 -0.001 0.000 0.242 191 T C 0.871 175.625 174.700 0.091 0.000 1.018 191 T CA -0.190 61.977 62.100 0.113 0.000 1.131 191 T CB -0.235 68.691 68.868 0.097 0.000 0.904 191 T HN -0.018 nan 8.240 nan 0.000 0.459 192 N N 3.621 122.340 118.700 0.031 0.000 2.448 192 N HA 0.222 4.962 4.740 -0.001 0.000 0.250 192 N C 0.155 175.701 175.510 0.060 0.000 1.136 192 N CA -0.221 52.852 53.050 0.038 0.000 0.953 192 N CB 0.728 39.218 38.487 0.005 0.000 1.251 192 N HN 0.656 nan 8.380 nan 0.000 0.502 193 Q N 0.069 119.942 119.800 0.121 0.000 2.634 193 Q HA 0.042 4.382 4.340 -0.001 0.000 0.222 193 Q C -0.037 176.044 176.000 0.135 0.000 1.004 193 Q CA 0.728 56.642 55.803 0.185 0.000 0.965 193 Q CB 0.210 29.083 28.738 0.226 0.000 1.586 193 Q HN 0.326 nan 8.270 nan 0.000 0.409 194 E N 0.274 120.517 120.200 0.071 0.000 2.571 194 E HA 0.263 4.612 4.350 -0.001 0.000 0.204 194 E C 1.259 177.854 176.600 -0.007 0.000 0.851 194 E CA 0.905 57.328 56.400 0.037 0.000 1.358 194 E CB -0.151 29.562 29.700 0.022 0.000 1.327 194 E HN 0.436 nan 8.360 nan 0.000 0.665 195 A N 0.752 123.554 122.820 -0.030 0.000 2.235 195 A HA 0.047 4.366 4.320 -0.001 0.000 0.208 195 A C 0.485 178.016 177.584 -0.089 0.000 1.172 195 A CA 0.171 52.170 52.037 -0.064 0.000 0.786 195 A CB -0.338 18.622 19.000 -0.067 0.000 0.804 195 A HN 0.146 nan 8.150 nan 0.000 0.479 196 Q N 0.213 119.959 119.800 -0.089 0.000 2.288 196 Q HA 0.262 4.601 4.340 -0.001 0.000 0.258 196 Q C -0.203 175.539 176.000 -0.431 0.000 0.957 196 Q CA 0.034 55.710 55.803 -0.211 0.000 0.919 196 Q CB 0.691 29.373 28.738 -0.092 0.000 1.185 196 Q HN 0.505 nan 8.270 nan 0.000 0.408 197 Q N 3.779 123.063 119.800 -0.861 0.000 2.644 197 Q HA 0.151 4.490 4.340 -0.001 0.000 0.245 197 Q C -1.438 174.189 176.000 -0.622 0.000 1.064 197 Q CA -0.512 54.918 55.803 -0.622 0.000 0.860 197 Q CB 0.507 28.892 28.738 -0.590 0.000 1.145 197 Q HN 0.553 nan 8.270 nan 0.000 0.515 198 W N 2.437 123.648 121.300 -0.149 0.000 2.158 198 W HA 0.319 4.978 4.660 -0.001 0.000 0.339 198 W C 0.468 176.935 176.519 -0.086 0.000 1.294 198 W CA -0.117 57.176 57.345 -0.085 0.000 1.231 198 W CB 0.617 30.067 29.460 -0.016 0.000 1.143 198 W HN 0.332 nan 8.180 nan 0.000 0.571 199 V N -0.566 119.461 119.914 0.188 0.000 3.226 199 V HA 0.881 5.000 4.120 -0.001 0.000 0.304 199 V C -0.600 175.576 176.094 0.135 0.000 1.336 199 V CA -1.009 61.353 62.300 0.102 0.000 1.066 199 V CB 1.618 33.450 31.823 0.015 0.000 1.087 199 V HN 0.693 nan 8.190 nan 0.000 0.451 200 S N -0.650 115.115 115.700 0.107 0.000 2.550 200 S HA 0.791 5.261 4.470 -0.001 0.000 0.270 200 S C 0.524 175.181 174.600 0.094 0.000 1.145 200 S CA 0.360 58.617 58.200 0.095 0.000 0.852 200 S CB 1.131 64.379 63.200 0.081 0.000 1.119 200 S HN 3.008 nan 8.310 nan 0.000 0.465 201 G N 0.671 109.517 108.800 0.077 0.000 2.176 201 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.253 201 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.253 201 G C 0.047 174.998 174.900 0.084 0.000 0.979 201 G CA 0.128 45.274 45.100 0.076 0.000 0.641 201 G HN 1.294 nan 8.290 nan 0.000 0.530 202 W N 2.234 123.481 121.300 -0.089 0.000 2.148 202 W HA 0.599 5.258 4.660 -0.001 0.000 0.347 202 W C 0.777 177.266 176.519 -0.051 0.000 1.288 202 W CA 0.652 57.952 57.345 -0.076 0.000 1.252 202 W CB 0.398 29.793 29.460 -0.109 0.000 1.156 202 W HN 0.597 nan 8.180 nan 0.000 0.580 203 R N 4.161 123.881 120.500 -1.300 0.000 2.733 203 R HA 0.539 4.879 4.340 -0.001 0.000 0.272 203 R C -2.191 173.185 176.300 -1.540 0.000 1.029 203 R CA -0.989 54.460 56.100 -1.085 0.000 0.888 203 R CB 0.682 30.754 30.300 -0.381 0.000 1.251 203 R HN 0.590 nan 8.270 nan 0.000 0.464 204 L N 2.750 123.480 121.223 -0.821 0.000 2.276 204 L HA 0.403 4.743 4.340 -0.001 0.000 0.286 204 L C -0.087 176.651 176.870 -0.220 0.000 1.024 204 L CA -0.566 54.020 54.840 -0.423 0.000 0.826 204 L CB 1.386 43.388 42.059 -0.095 0.000 1.211 204 L HN 0.799 nan 8.230 nan 0.000 0.422 205 N N 2.635 121.230 118.700 -0.176 0.000 3.025 205 N HA 0.563 5.302 4.740 -0.001 0.000 0.315 205 N C -0.627 174.839 175.510 -0.074 0.000 1.511 205 N CA -0.454 52.533 53.050 -0.105 0.000 1.097 205 N CB 0.948 39.378 38.487 -0.095 0.000 1.395 205 N HN 0.532 nan 8.380 nan 0.000 0.511 206 A N 0.212 122.990 122.820 -0.070 0.000 2.556 206 A HA 0.373 4.692 4.320 -0.001 0.000 0.294 206 A C -0.498 177.050 177.584 -0.061 0.000 1.091 206 A CA -0.787 51.208 52.037 -0.070 0.000 0.704 206 A CB 1.402 20.347 19.000 -0.093 0.000 1.300 206 A HN 0.356 nan 8.150 nan 0.000 0.406 207 D N 0.453 120.816 120.400 -0.060 0.000 2.342 207 D HA 0.272 4.911 4.640 -0.001 0.000 0.221 207 D C 0.034 176.291 176.300 -0.071 0.000 1.101 207 D CA 1.082 55.063 54.000 -0.032 0.000 0.837 207 D CB 0.733 41.535 40.800 0.002 0.000 0.938 207 D HN 0.409 nan 8.370 nan 0.000 0.508 208 S N -0.398 115.207 115.700 -0.158 0.000 2.611 208 S HA 0.491 4.961 4.470 -0.001 0.000 0.270 208 S C -2.024 172.395 174.600 -0.301 0.000 1.131 208 S CA -0.676 57.339 58.200 -0.309 0.000 0.826 208 S CB 1.726 64.579 63.200 -0.579 0.000 1.095 208 S HN -0.062 nan 8.310 nan 0.000 0.461 209 V N 2.226 121.921 119.914 -0.366 0.000 3.177 209 V HA 0.668 4.787 4.120 -0.001 0.000 0.287 209 V C -2.357 173.476 176.094 -0.436 0.000 1.465 209 V CA -0.800 61.224 62.300 -0.460 0.000 1.020 209 V CB 1.733 33.113 31.823 -0.739 0.000 1.152 209 V HN 0.879 nan 8.190 nan 0.000 0.448 210 L N 5.747 126.733 121.223 -0.395 0.000 2.276 210 L HA 0.687 5.026 4.340 -0.001 0.000 0.286 210 L C -0.495 176.245 176.870 -0.217 0.000 1.061 210 L CA 0.098 54.818 54.840 -0.201 0.000 0.807 210 L CB 1.152 43.141 42.059 -0.117 0.000 1.177 210 L HN 0.653 nan 8.230 nan 0.000 0.429 211 W N 1.281 122.650 121.300 0.114 0.000 3.033 211 W HA 0.388 5.047 4.660 -0.001 0.000 0.336 211 W C 1.000 177.576 176.519 0.096 0.000 1.173 211 W CA -1.076 56.301 57.345 0.054 0.000 1.185 211 W CB 2.071 31.529 29.460 -0.003 0.000 1.425 211 W HN 0.605 nan 8.180 nan 0.000 0.536 212 G N 1.336 110.276 108.800 0.234 0.000 2.481 212 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.328 212 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.328 212 G C 1.051 176.147 174.900 0.326 0.000 0.890 212 G CA 1.868 47.069 45.100 0.169 0.000 0.833 212 G HN 1.729 nan 8.290 nan 0.000 0.509 213 G N -2.124 106.843 108.800 0.279 0.000 2.284 213 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.216 213 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.216 213 G C 0.216 175.194 174.900 0.131 0.000 1.009 213 G CA 0.436 45.632 45.100 0.161 0.000 0.625 213 G HN 1.122 nan 8.290 nan 0.000 0.501 214 H N 0.386 119.556 119.070 0.167 0.000 2.595 214 H HA 0.589 5.145 4.556 -0.001 0.000 0.346 214 H C -0.185 175.215 175.328 0.120 0.000 1.181 214 H CA -0.627 55.483 56.048 0.105 0.000 1.242 214 H CB 1.905 31.673 29.762 0.011 0.000 1.652 214 H HN 0.183 nan 8.280 nan 0.000 0.548 215 K N 1.460 121.990 120.400 0.216 0.000 2.205 215 K HA 0.350 4.669 4.320 -0.001 0.000 0.279 215 K C -1.241 175.467 176.600 0.180 0.000 1.027 215 K CA -0.461 55.885 56.287 0.097 0.000 0.932 215 K CB 0.818 33.350 32.500 0.055 0.000 1.032 215 K HN 0.278 nan 8.250 nan 0.000 0.466 216 V N 5.365 125.311 119.914 0.052 0.000 2.483 216 V HA 0.405 4.525 4.120 -0.001 0.000 0.297 216 V C -1.047 175.067 176.094 0.033 0.000 1.027 216 V CA -0.841 61.579 62.300 0.200 0.000 0.855 216 V CB 1.000 33.042 31.823 0.366 0.000 0.995 216 V HN 0.589 nan 8.190 nan 0.000 0.424 217 F N 4.194 124.238 119.950 0.157 0.000 2.421 217 F HA 0.501 5.027 4.527 -0.001 0.000 0.337 217 F C 1.173 177.027 175.800 0.090 0.000 1.105 217 F CA -1.280 56.789 58.000 0.116 0.000 1.049 217 F CB 1.614 40.694 39.000 0.134 0.000 1.139 217 F HN 0.326 nan 8.300 nan 0.000 0.479 218 M N 0.904 120.627 119.600 0.205 0.000 2.706 218 M HA -0.001 4.478 4.480 -0.001 0.000 0.251 218 M C -0.017 176.377 176.300 0.155 0.000 1.070 218 M CA 0.546 55.922 55.300 0.128 0.000 1.073 218 M CB -1.938 30.725 32.600 0.105 0.000 1.449 218 M HN 0.619 nan 8.290 nan 0.000 0.531 219 S N -1.538 114.285 115.700 0.206 0.000 2.565 219 S HA 0.397 4.866 4.470 -0.001 0.000 0.274 219 S C -0.745 173.800 174.600 -0.091 0.000 1.144 219 S CA -1.301 56.982 58.200 0.138 0.000 0.849 219 S CB 2.193 65.430 63.200 0.062 0.000 1.103 219 S HN 0.190 nan 8.310 nan 0.000 0.455 220 K N 2.168 122.281 120.400 -0.479 0.000 2.448 220 K HA 0.268 4.588 4.320 -0.001 0.000 0.278 220 K C -1.600 174.681 176.600 -0.533 0.000 1.009 220 K CA -0.995 54.721 56.287 -0.952 0.000 0.995 220 K CB 0.095 31.878 32.500 -1.195 0.000 0.917 220 K HN 0.559 nan 8.250 nan 0.000 0.481 236 N N 1.091 119.678 118.700 -0.189 0.000 2.297 236 N HA 0.260 4.999 4.740 -0.001 0.000 0.232 236 N C -1.040 174.394 175.510 -0.128 0.000 1.311 236 N CA -0.525 52.382 53.050 -0.239 0.000 0.897 236 N CB 0.088 38.162 38.487 -0.688 0.000 1.137 236 N HN 0.490 nan 8.380 nan 0.000 0.449 237 E N 0.066 120.259 120.200 -0.011 0.000 2.383 237 E HA 0.164 4.513 4.350 -0.001 0.000 0.264 237 E C -0.444 176.190 176.600 0.056 0.000 1.050 237 E CA -0.637 55.781 56.400 0.030 0.000 0.896 237 E CB 0.488 30.237 29.700 0.081 0.000 0.982 237 E HN 0.319 nan 8.360 nan 0.000 0.424 238 L N 1.924 123.123 121.223 -0.040 0.000 2.489 238 L HA 0.150 4.489 4.340 -0.001 0.000 0.285 238 L C 0.306 177.262 176.870 0.144 0.000 1.259 238 L CA 0.043 54.892 54.840 0.014 0.000 0.828 238 L CB 0.256 42.083 42.059 -0.387 0.000 1.094 238 L HN 0.650 nan 8.230 nan 0.000 0.524 239 V N -0.537 119.621 119.914 0.406 0.000 3.242 239 V HA 0.553 4.673 4.120 -0.001 0.000 0.298 239 V C -1.444 174.963 176.094 0.523 0.000 1.352 239 V CA -1.055 61.466 62.300 0.368 0.000 1.052 239 V CB 1.716 33.426 31.823 -0.188 0.000 1.101 239 V HN 0.677 nan 8.190 nan 0.000 0.446 240 Y N -0.494 119.878 120.300 0.121 0.000 2.545 240 Y HA 0.871 5.420 4.550 -0.001 0.000 0.348 240 Y C -0.121 175.766 175.900 -0.022 0.000 1.002 240 Y CA -0.911 57.219 58.100 0.051 0.000 1.039 240 Y CB 1.953 40.322 38.460 -0.152 0.000 1.271 240 Y HN 0.653 nan 8.280 nan 0.000 0.467 241 S N 3.181 118.775 115.700 -0.177 0.000 2.528 241 S HA 0.200 4.670 4.470 -0.001 0.000 0.277 241 S C -0.317 174.092 174.600 -0.318 0.000 1.297 241 S CA -0.635 57.331 58.200 -0.391 0.000 1.052 241 S CB 0.593 63.273 63.200 -0.866 0.000 0.917 241 S HN 0.687 nan 8.310 nan 0.000 0.492 242 Q N 0.000 119.686 119.800 -0.191 0.000 2.315 242 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 242 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 242 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 242 Q HN 0.000 nan 8.270 nan 0.000 0.481