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 1ilv_1_A DATA FIRST_RESID 2 DATA SEQUENCE RILVTNDDGI QSKGIIVLAE LLSEEHEVFV VAPDKERSAT GHSITIHVPL DATA SEQUENCE WXKKVFISER VVAYSTTGTP ADCVKLAYNV VXDKRVDLIV SGVNRGPNXG DATA SEQUENCE XDILHSGTVS GAXEGAXXNI PSIAISSANY ESPDFEGAAR FLIDFLKEFD DATA SEQUENCE FSLLDPFTXL NINVPAGEIK GWRFTRQSRR RWNDYFEERV SPFGEKYYWX DATA SEQUENCE XGEVIEDDDR DDVDYKAVRE GYVSITPIHP FLTNEQCLKK LREVY 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.342 176.300 0.070 0.000 0.893 2 R CA 0.000 56.170 56.100 0.118 0.000 0.921 2 R CB 0.000 30.337 30.300 0.062 0.000 0.687 3 I N 3.653 124.300 120.570 0.128 0.000 2.412 3 I HA 0.363 4.532 4.170 -0.001 0.000 0.296 3 I C -0.351 175.857 176.117 0.151 0.000 0.987 3 I CA -1.140 60.205 61.300 0.076 0.000 1.180 3 I CB 1.771 39.785 38.000 0.024 0.000 1.340 3 I HN 0.282 nan 8.210 nan 0.000 0.455 4 L N 8.001 129.275 121.223 0.084 0.000 2.296 4 L HA 0.598 4.938 4.340 -0.001 0.000 0.286 4 L C -0.868 176.049 176.870 0.079 0.000 1.023 4 L CA -0.255 54.647 54.840 0.103 0.000 0.812 4 L CB 1.538 43.628 42.059 0.052 0.000 1.223 4 L HN 0.319 nan 8.230 nan 0.000 0.421 5 V N 4.837 124.806 119.914 0.092 0.000 2.495 5 V HA 0.730 4.849 4.120 -0.001 0.000 0.298 5 V C 0.108 176.235 176.094 0.054 0.000 1.031 5 V CA -0.238 62.098 62.300 0.060 0.000 0.871 5 V CB 1.667 33.519 31.823 0.049 0.000 0.988 5 V HN 0.949 nan 8.190 nan 0.000 0.432 6 T N 3.738 118.315 114.554 0.038 0.000 2.696 6 T HA 0.680 5.029 4.350 -0.001 0.000 0.291 6 T C -1.365 173.346 174.700 0.018 0.000 1.095 6 T CA -0.489 61.630 62.100 0.032 0.000 1.026 6 T CB 1.893 70.779 68.868 0.031 0.000 1.390 6 T HN 0.957 nan 8.240 nan 0.000 0.513 7 N N 0.123 118.832 118.700 0.016 0.000 3.339 7 N HA 0.284 5.024 4.740 -0.001 0.000 0.275 7 N C -0.698 174.822 175.510 0.016 0.000 1.514 7 N CA -0.388 52.669 53.050 0.012 0.000 0.879 7 N CB 1.026 39.511 38.487 -0.003 0.000 1.557 7 N HN 0.590 nan 8.380 nan 0.000 0.524 8 D N -1.679 118.734 120.400 0.023 0.000 2.454 8 D HA 0.212 4.852 4.640 -0.001 0.000 0.219 8 D C -0.077 176.245 176.300 0.038 0.000 1.081 8 D CA 0.317 54.336 54.000 0.031 0.000 0.867 8 D CB 0.272 41.094 40.800 0.037 0.000 1.054 8 D HN 0.440 nan 8.370 nan 0.000 0.500 9 D N 0.202 120.623 120.400 0.035 0.000 2.349 9 D HA 0.237 4.877 4.640 -0.001 0.000 0.224 9 D C 0.905 177.218 176.300 0.021 0.000 1.029 9 D CA 0.880 54.903 54.000 0.039 0.000 0.879 9 D CB 0.605 41.430 40.800 0.041 0.000 0.906 9 D HN 0.331 nan 8.370 nan 0.000 0.528 10 G N 0.963 109.772 108.800 0.015 0.000 2.650 10 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.686 10 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.686 10 G C 0.439 175.338 174.900 -0.001 0.000 1.205 10 G CA -0.445 44.663 45.100 0.015 0.000 0.781 10 G HN 0.193 nan 8.290 nan 0.000 0.648 11 I N 0.243 120.819 120.570 0.010 0.000 2.700 11 I HA -0.132 4.037 4.170 -0.001 0.000 0.261 11 I C 2.314 178.423 176.117 -0.013 0.000 1.219 11 I CA 1.752 63.053 61.300 0.002 0.000 1.463 11 I CB -0.014 37.999 38.000 0.022 0.000 1.092 11 I HN 0.673 nan 8.210 nan 0.000 0.452 12 Q N -0.377 119.417 119.800 -0.010 0.000 2.425 12 Q HA 0.044 4.384 4.340 -0.001 0.000 0.204 12 Q C 0.964 176.939 176.000 -0.043 0.000 0.933 12 Q CA -0.072 55.722 55.803 -0.015 0.000 0.939 12 Q CB 0.255 28.994 28.738 0.001 0.000 1.044 12 Q HN 0.357 nan 8.270 nan 0.000 0.513 13 S N 1.075 116.733 115.700 -0.069 0.000 2.537 13 S HA -0.030 4.440 4.470 -0.001 0.000 0.286 13 S C 1.057 175.522 174.600 -0.224 0.000 1.299 13 S CA -0.163 57.955 58.200 -0.138 0.000 1.067 13 S CB 0.933 64.039 63.200 -0.157 0.000 0.864 13 S HN 0.304 nan 8.310 nan 0.000 0.494 14 K N 3.900 124.129 120.400 -0.284 0.000 2.147 14 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 14 K C 1.952 178.216 176.600 -0.561 0.000 1.049 14 K CA 1.544 57.654 56.287 -0.297 0.000 0.936 14 K CB -0.949 31.470 32.500 -0.134 0.000 0.722 14 K HN 0.817 nan 8.250 nan 0.000 0.446 15 G N 1.613 109.722 108.800 -1.150 0.000 2.442 15 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.219 15 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.219 15 G C 1.454 176.122 174.900 -0.386 0.000 1.141 15 G CA 0.936 45.352 45.100 -1.141 0.000 0.763 15 G HN 0.441 nan 8.290 nan 0.000 0.554 16 I N -0.129 120.281 120.570 -0.268 0.000 2.852 16 I HA 0.122 4.292 4.170 -0.001 0.000 0.264 16 I C 2.408 178.468 176.117 -0.096 0.000 1.179 16 I CA 0.283 61.508 61.300 -0.126 0.000 1.480 16 I CB 0.046 37.997 38.000 -0.082 0.000 1.111 16 I HN 0.136 nan 8.210 nan 0.000 0.441 17 I N -0.087 120.412 120.570 -0.118 0.000 2.163 17 I HA -0.240 3.930 4.170 -0.001 0.000 0.240 17 I C 2.558 178.642 176.117 -0.055 0.000 1.081 17 I CA 1.218 62.470 61.300 -0.079 0.000 1.353 17 I CB -0.467 37.491 38.000 -0.071 0.000 1.054 17 I HN 0.129 nan 8.210 nan 0.000 0.407 18 V N 1.176 121.059 119.914 -0.053 0.000 2.407 18 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 18 V C 2.394 178.495 176.094 0.011 0.000 1.055 18 V CA 1.819 64.118 62.300 -0.003 0.000 1.049 18 V CB -0.195 31.652 31.823 0.040 0.000 0.662 18 V HN 0.366 nan 8.190 nan 0.000 0.455 19 L N 1.189 122.413 121.223 0.002 0.000 1.989 19 L HA -0.030 4.309 4.340 -0.001 0.000 0.211 19 L C 2.546 179.428 176.870 0.019 0.000 1.071 19 L CA 2.801 57.656 54.840 0.025 0.000 0.749 19 L CB -1.364 40.707 42.059 0.021 0.000 0.890 19 L HN 0.317 nan 8.230 nan 0.000 0.431 20 A N -0.792 122.026 122.820 -0.003 0.000 1.908 20 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 20 A C 2.127 179.702 177.584 -0.014 0.000 1.181 20 A CA 1.900 53.931 52.037 -0.009 0.000 0.627 20 A CB -0.705 18.273 19.000 -0.035 0.000 0.818 20 A HN 0.654 nan 8.150 nan 0.000 0.445 21 E N -0.147 120.041 120.200 -0.021 0.000 2.038 21 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 21 E C 2.006 178.607 176.600 0.002 0.000 1.000 21 E CA 1.362 57.750 56.400 -0.020 0.000 0.803 21 E CB -0.362 29.328 29.700 -0.015 0.000 0.750 21 E HN 0.624 nan 8.360 nan 0.000 0.448 22 L N 0.668 121.903 121.223 0.020 0.000 2.046 22 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 22 L C 2.511 179.412 176.870 0.052 0.000 1.077 22 L CA 0.885 55.746 54.840 0.035 0.000 0.747 22 L CB -0.349 41.739 42.059 0.049 0.000 0.896 22 L HN 0.172 nan 8.230 nan 0.000 0.432 23 L N -0.434 120.828 121.223 0.065 0.000 2.201 23 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 23 L C 2.736 179.674 176.870 0.114 0.000 1.105 23 L CA 1.199 56.109 54.840 0.116 0.000 0.775 23 L CB -0.432 41.687 42.059 0.100 0.000 0.913 23 L HN 0.379 nan 8.230 nan 0.000 0.440 24 S N -1.133 114.593 115.700 0.044 0.000 2.481 24 S HA -0.127 4.343 4.470 -0.001 0.000 0.231 24 S C 1.551 176.142 174.600 -0.016 0.000 0.996 24 S CA 0.544 58.748 58.200 0.007 0.000 0.942 24 S CB -0.230 62.947 63.200 -0.038 0.000 0.768 24 S HN 0.479 nan 8.310 nan 0.000 0.520 25 E N 1.159 121.352 120.200 -0.012 0.000 2.150 25 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 25 E C 1.376 177.926 176.600 -0.083 0.000 0.985 25 E CA 1.168 57.547 56.400 -0.035 0.000 0.814 25 E CB -0.043 29.646 29.700 -0.019 0.000 0.752 25 E HN 0.717 nan 8.360 nan 0.000 0.466 26 E N -0.937 119.178 120.200 -0.142 0.000 2.715 26 E HA 0.121 4.471 4.350 -0.001 0.000 0.224 26 E C -0.459 175.741 176.600 -0.666 0.000 0.962 26 E CA -0.081 56.105 56.400 -0.356 0.000 1.145 26 E CB 0.728 30.182 29.700 -0.410 0.000 1.083 26 E HN 0.132 nan 8.360 nan 0.000 0.506 27 H N -0.106 118.968 119.070 0.006 0.000 3.008 27 H HA 0.197 4.752 4.556 -0.001 0.000 0.354 27 H C -0.996 174.336 175.328 0.007 0.000 1.252 27 H CA -0.680 55.378 56.048 0.016 0.000 1.117 27 H CB 1.509 31.288 29.762 0.029 0.000 1.857 27 H HN -0.005 nan 8.280 nan 0.000 0.547 28 E N 2.088 122.389 120.200 0.168 0.000 1.996 28 E HA 0.334 4.683 4.350 -0.001 0.000 0.280 28 E C -0.964 175.710 176.600 0.123 0.000 1.092 28 E CA -0.399 56.053 56.400 0.087 0.000 0.862 28 E CB 0.305 30.090 29.700 0.140 0.000 1.066 28 E HN 0.194 nan 8.360 nan 0.000 0.396 29 V N 5.688 125.596 119.914 -0.009 0.000 2.472 29 V HA 0.387 4.507 4.120 -0.001 0.000 0.290 29 V C -0.502 175.518 176.094 -0.125 0.000 1.037 29 V CA -0.522 61.799 62.300 0.036 0.000 0.908 29 V CB 0.778 32.609 31.823 0.014 0.000 0.985 29 V HN 0.517 nan 8.190 nan 0.000 0.454 30 F N 2.809 122.769 119.950 0.016 0.000 2.520 30 F HA 0.665 5.191 4.527 -0.001 0.000 0.322 30 F C -0.066 175.751 175.800 0.028 0.000 1.103 30 F CA -0.889 57.128 58.000 0.028 0.000 0.926 30 F CB 2.089 41.124 39.000 0.058 0.000 1.154 30 F HN 0.136 nan 8.300 nan 0.000 0.453 31 V N 4.046 124.065 119.914 0.174 0.000 2.409 31 V HA 0.581 4.701 4.120 -0.001 0.000 0.291 31 V C -0.866 175.323 176.094 0.158 0.000 1.020 31 V CA -0.727 61.641 62.300 0.113 0.000 0.848 31 V CB 1.812 33.649 31.823 0.023 0.000 0.990 31 V HN 0.515 nan 8.190 nan 0.000 0.430 32 V N 4.577 124.579 119.914 0.147 0.000 2.419 32 V HA 0.875 4.995 4.120 -0.001 0.000 0.287 32 V C 0.115 176.269 176.094 0.099 0.000 1.017 32 V CA -0.228 62.166 62.300 0.157 0.000 0.844 32 V CB 1.362 33.273 31.823 0.146 0.000 1.011 32 V HN 0.992 nan 8.190 nan 0.000 0.429 33 A N 6.554 129.429 122.820 0.092 0.000 2.532 33 A HA 1.048 5.368 4.320 -0.001 0.000 0.290 33 A C -3.141 174.482 177.584 0.064 0.000 1.143 33 A CA -2.065 50.009 52.037 0.062 0.000 0.728 33 A CB 2.122 21.146 19.000 0.041 0.000 1.317 33 A HN 0.552 nan 8.150 nan 0.000 0.414 34 P HA 0.113 nan 4.420 nan 0.000 0.269 34 P C -0.431 176.900 177.300 0.052 0.000 1.209 34 P CA 0.200 63.332 63.100 0.053 0.000 0.776 34 P CB 0.506 32.233 31.700 0.044 0.000 0.876 35 D N 1.645 122.079 120.400 0.058 0.000 2.336 35 D HA -0.007 4.633 4.640 -0.001 0.000 0.229 35 D C -0.116 176.207 176.300 0.039 0.000 1.061 35 D CA 0.441 54.471 54.000 0.051 0.000 0.875 35 D CB -0.363 40.471 40.800 0.056 0.000 0.904 35 D HN 0.293 nan 8.370 nan 0.000 0.525 36 K N -1.787 118.636 120.400 0.038 0.000 2.597 36 K HA 0.343 4.663 4.320 -0.001 0.000 0.282 36 K C -0.642 175.981 176.600 0.038 0.000 0.975 36 K CA -0.803 55.505 56.287 0.035 0.000 0.867 36 K CB 0.655 33.175 32.500 0.033 0.000 1.465 36 K HN -0.326 nan 8.250 nan 0.000 0.417 37 E N 1.258 121.482 120.200 0.039 0.000 2.529 37 E HA 0.049 4.398 4.350 -0.001 0.000 0.259 37 E C -0.608 176.021 176.600 0.048 0.000 0.966 37 E CA 0.414 56.842 56.400 0.047 0.000 0.937 37 E CB 0.489 30.221 29.700 0.054 0.000 0.923 37 E HN 0.394 nan 8.360 nan 0.000 0.468 38 R N 0.484 121.014 120.500 0.049 0.000 2.807 38 R HA 0.478 4.818 4.340 -0.001 0.000 0.276 38 R C -1.073 175.255 176.300 0.048 0.000 0.979 38 R CA -0.579 55.549 56.100 0.047 0.000 0.928 38 R CB 1.800 32.126 30.300 0.044 0.000 1.191 38 R HN 0.538 nan 8.270 nan 0.000 0.471 39 S N 0.278 116.001 115.700 0.039 0.000 2.566 39 S HA 0.573 5.043 4.470 -0.001 0.000 0.273 39 S C -0.441 174.169 174.600 0.017 0.000 1.157 39 S CA -0.432 57.783 58.200 0.026 0.000 0.938 39 S CB 1.827 65.037 63.200 0.016 0.000 1.087 39 S HN 1.141 nan 8.310 nan 0.000 0.474 40 A N 1.280 124.109 122.820 0.016 0.000 2.704 40 A HA -0.204 4.116 4.320 -0.001 0.000 0.299 40 A C 1.514 179.127 177.584 0.048 0.000 1.507 40 A CA 1.618 53.670 52.037 0.024 0.000 0.776 40 A CB -2.626 16.342 19.000 -0.053 0.000 1.027 40 A HN 2.257 nan 8.150 nan 0.000 0.475 41 T N -2.243 112.346 114.554 0.058 0.000 3.055 41 T HA 0.403 4.753 4.350 -0.001 0.000 0.265 41 T C 2.098 176.849 174.700 0.084 0.000 1.111 41 T CA 1.707 63.845 62.100 0.062 0.000 1.118 41 T CB -0.568 68.331 68.868 0.053 0.000 0.909 41 T HN 2.624 nan 8.240 nan 0.000 0.501 42 G N 1.042 109.903 108.800 0.103 0.000 2.633 42 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.263 42 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.263 42 G C -0.122 174.850 174.900 0.121 0.000 1.310 42 G CA 0.229 45.404 45.100 0.124 0.000 0.914 42 G HN 0.838 nan 8.290 nan 0.000 0.569 43 H N 1.023 120.116 119.070 0.039 0.000 2.553 43 H HA 0.523 5.079 4.556 -0.001 0.000 0.222 43 H C 1.041 176.383 175.328 0.024 0.000 1.779 43 H CA 0.055 56.117 56.048 0.024 0.000 1.241 43 H CB -0.589 29.177 29.762 0.006 0.000 1.647 43 H HN 0.685 nan 8.280 nan 0.000 0.523 44 S N 2.381 118.207 115.700 0.209 0.000 2.616 44 S HA 0.491 4.961 4.470 -0.001 0.000 0.277 44 S C 0.101 174.793 174.600 0.153 0.000 1.234 44 S CA -0.895 57.395 58.200 0.150 0.000 1.028 44 S CB 1.873 65.138 63.200 0.108 0.000 0.988 44 S HN 0.543 nan 8.310 nan 0.000 0.522 45 I N -1.931 118.709 120.570 0.115 0.000 3.042 45 I HA 0.641 4.811 4.170 -0.001 0.000 0.310 45 I C -1.067 175.092 176.117 0.070 0.000 1.117 45 I CA -0.991 60.363 61.300 0.090 0.000 1.003 45 I CB 2.274 40.319 38.000 0.076 0.000 1.228 45 I HN 0.450 nan 8.210 nan 0.000 0.443 46 T N 5.392 119.965 114.554 0.031 0.000 2.853 46 T HA 0.410 4.759 4.350 -0.001 0.000 0.317 46 T C 0.785 175.447 174.700 -0.063 0.000 1.059 46 T CA -0.246 61.838 62.100 -0.027 0.000 0.954 46 T CB 0.666 69.496 68.868 -0.065 0.000 0.994 46 T HN 0.622 nan 8.240 nan 0.000 0.479 47 I N 1.295 121.846 120.570 -0.033 0.000 4.327 47 I HA 0.238 4.408 4.170 -0.001 0.000 0.331 47 I C 1.083 177.195 176.117 -0.009 0.000 1.348 47 I CA 0.223 61.509 61.300 -0.023 0.000 1.152 47 I CB -0.761 37.251 38.000 0.019 0.000 1.151 47 I HN 0.640 nan 8.210 nan 0.000 0.410 48 H N 0.054 119.130 119.070 0.010 0.000 2.563 48 H HA 0.605 5.161 4.556 -0.001 0.000 0.264 48 H C -0.010 175.329 175.328 0.019 0.000 0.957 48 H CA -0.052 56.003 56.048 0.012 0.000 1.173 48 H CB 0.096 29.866 29.762 0.015 0.000 1.420 48 H HN 0.109 nan 8.280 nan 0.000 0.551 49 V N 0.690 120.352 119.914 -0.419 0.000 3.147 49 V HA 0.339 4.458 4.120 -0.001 0.000 0.306 49 V C -2.235 173.758 176.094 -0.168 0.000 1.209 49 V CA -2.203 59.963 62.300 -0.223 0.000 1.023 49 V CB 2.440 34.110 31.823 -0.256 0.000 1.059 49 V HN 0.155 nan 8.190 nan 0.000 0.435 50 P HA 0.293 nan 4.420 nan 0.000 0.271 50 P C -1.337 175.847 177.300 -0.194 0.000 1.233 50 P CA -0.293 62.685 63.100 -0.202 0.000 0.789 50 P CB 0.347 31.870 31.700 -0.295 0.000 0.951 51 L N 1.331 122.364 121.223 -0.317 0.000 2.334 51 L HA 0.535 4.875 4.340 -0.001 0.000 0.273 51 L C -0.684 175.976 176.870 -0.350 0.000 1.013 51 L CA -0.633 54.107 54.840 -0.166 0.000 0.816 51 L CB 0.861 42.857 42.059 -0.104 0.000 1.278 51 L HN 0.553 nan 8.230 nan 0.000 0.431 55 K N 2.417 122.968 120.400 0.252 0.000 2.451 55 K HA 0.210 4.530 4.320 -0.001 0.000 0.280 55 K C -0.896 175.692 176.600 -0.021 0.000 1.020 55 K CA -0.249 56.041 56.287 0.005 0.000 1.008 55 K CB 0.772 33.273 32.500 0.002 0.000 0.917 55 K HN 0.445 nan 8.250 nan 0.000 0.478 56 V N 4.895 124.743 119.914 -0.110 0.000 2.962 56 V HA 0.389 4.508 4.120 -0.001 0.000 0.313 56 V C -1.031 175.051 176.094 -0.019 0.000 1.099 56 V CA -0.963 61.327 62.300 -0.017 0.000 0.971 56 V CB 1.620 33.445 31.823 0.003 0.000 1.028 56 V HN 0.690 nan 8.190 nan 0.000 0.430 57 F N 3.531 123.434 119.950 -0.080 0.000 2.436 57 F HA 0.666 5.193 4.527 -0.000 0.000 0.340 57 F C 0.430 176.193 175.800 -0.062 0.000 1.113 57 F CA -0.246 57.707 58.000 -0.079 0.000 1.022 57 F CB 1.145 40.108 39.000 -0.061 0.000 1.128 57 F HN 0.397 nan 8.300 nan 0.000 0.466 58 I N 2.162 122.283 120.570 -0.748 0.000 4.578 58 I HA 0.188 4.357 4.170 -0.001 0.000 0.312 58 I C -0.129 175.572 176.117 -0.694 0.000 1.224 58 I CA 0.192 61.221 61.300 -0.451 0.000 1.318 58 I CB 0.778 38.620 38.000 -0.263 0.000 1.388 58 I HN 0.530 nan 8.210 nan 0.000 0.461 59 S N 0.168 115.220 115.700 -1.080 0.000 2.552 59 S HA 0.244 4.714 4.470 -0.001 0.000 0.272 59 S C -0.569 173.645 174.600 -0.643 0.000 1.150 59 S CA -0.450 57.328 58.200 -0.704 0.000 0.849 59 S CB 1.410 64.422 63.200 -0.313 0.000 1.113 59 S HN 0.130 nan 8.310 nan 0.000 0.458 60 E N 1.710 121.763 120.200 -0.246 0.000 2.418 60 E HA 0.165 4.515 4.350 -0.001 0.000 0.197 60 E C 1.561 178.087 176.600 -0.123 0.000 1.026 60 E CA 0.579 56.935 56.400 -0.073 0.000 0.862 60 E CB -0.041 29.701 29.700 0.070 0.000 0.799 60 E HN 0.507 nan 8.360 nan 0.000 0.518 61 R N -0.173 120.231 120.500 -0.159 0.000 2.265 61 R HA 0.226 4.566 4.340 -0.001 0.000 0.194 61 R C -0.138 176.040 176.300 -0.203 0.000 0.931 61 R CA 0.038 56.050 56.100 -0.145 0.000 1.032 61 R CB 0.881 31.118 30.300 -0.105 0.000 0.980 61 R HN 0.062 nan 8.270 nan 0.000 0.497 62 V N 0.772 120.530 119.914 -0.260 0.000 2.680 62 V HA 0.387 4.506 4.120 -0.001 0.000 0.309 62 V C -0.783 175.106 176.094 -0.342 0.000 1.052 62 V CA -0.835 61.288 62.300 -0.295 0.000 0.908 62 V CB 2.076 33.761 31.823 -0.231 0.000 1.001 62 V HN -0.248 nan 8.190 nan 0.000 0.431 63 V N 6.811 126.483 119.914 -0.403 0.000 2.385 63 V HA 0.753 4.872 4.120 -0.001 0.000 0.269 63 V C 0.541 176.508 176.094 -0.211 0.000 1.043 63 V CA 0.298 62.398 62.300 -0.332 0.000 0.906 63 V CB 0.891 32.508 31.823 -0.343 0.000 0.995 63 V HN 1.113 nan 8.190 nan 0.000 0.467 64 A N 5.398 128.039 122.820 -0.298 0.000 2.365 64 A HA 0.916 5.235 4.320 -0.001 0.000 0.318 64 A C -1.553 175.825 177.584 -0.342 0.000 1.091 64 A CA -0.472 51.446 52.037 -0.198 0.000 0.763 64 A CB 1.233 20.131 19.000 -0.169 0.000 1.248 64 A HN 0.684 nan 8.150 nan 0.000 0.442 65 Y N 0.310 120.637 120.300 0.045 0.000 2.504 65 Y HA 0.540 5.089 4.550 -0.001 0.000 0.344 65 Y C 0.536 176.467 175.900 0.052 0.000 1.023 65 Y CA -0.373 57.761 58.100 0.056 0.000 1.020 65 Y CB 2.541 41.043 38.460 0.070 0.000 1.282 65 Y HN 0.834 nan 8.280 nan 0.000 0.454 66 S N 0.679 116.515 115.700 0.226 0.000 2.593 66 S HA 0.909 5.379 4.470 -0.001 0.000 0.297 66 S C -0.324 174.370 174.600 0.157 0.000 1.112 66 S CA -0.308 57.981 58.200 0.148 0.000 1.043 66 S CB 1.941 65.204 63.200 0.104 0.000 1.054 66 S HN 0.788 nan 8.310 nan 0.000 0.516 67 T N -2.129 112.498 114.554 0.121 0.000 2.883 67 T HA 0.543 4.893 4.350 -0.001 0.000 0.296 67 T C 0.731 175.498 174.700 0.111 0.000 1.117 67 T CA -0.097 62.075 62.100 0.120 0.000 1.006 67 T CB 1.048 69.971 68.868 0.090 0.000 1.191 67 T HN 0.903 nan 8.240 nan 0.000 0.508 68 T N -1.536 113.102 114.554 0.139 0.000 3.129 68 T HA 0.399 4.748 4.350 -0.001 0.000 0.251 68 T C 1.016 175.774 174.700 0.098 0.000 1.117 68 T CA 0.120 62.295 62.100 0.125 0.000 1.034 68 T CB -0.556 68.424 68.868 0.187 0.000 0.968 68 T HN 0.984 nan 8.240 nan 0.000 0.526 69 G N 1.370 110.219 108.800 0.081 0.000 2.552 69 G HA2 0.537 4.497 3.960 -0.001 0.000 0.318 69 G HA3 0.537 4.497 3.960 -0.001 0.000 0.318 69 G C 0.046 174.979 174.900 0.054 0.000 1.240 69 G CA -0.386 44.750 45.100 0.060 0.000 1.002 69 G HN 0.447 nan 8.290 nan 0.000 0.493 70 T N -1.723 112.861 114.554 0.050 0.000 2.754 70 T HA 0.300 4.650 4.350 -0.001 0.000 0.286 70 T C -1.613 173.105 174.700 0.030 0.000 0.997 70 T CA -0.955 61.171 62.100 0.044 0.000 0.982 70 T CB 1.479 70.378 68.868 0.053 0.000 1.027 70 T HN 0.123 nan 8.240 nan 0.000 0.529 71 P HA -0.059 nan 4.420 nan 0.000 0.216 71 P C 1.661 178.950 177.300 -0.018 0.000 1.153 71 P CA 1.665 64.761 63.100 -0.006 0.000 0.858 71 P CB -0.347 31.336 31.700 -0.028 0.000 0.789 72 A N -0.351 122.448 122.820 -0.035 0.000 1.930 72 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 72 A C 1.997 179.601 177.584 0.032 0.000 1.175 72 A CA 1.914 53.944 52.037 -0.012 0.000 0.627 72 A CB -1.360 17.671 19.000 0.052 0.000 0.815 72 A HN 0.090 nan 8.150 nan 0.000 0.443 73 D N -0.243 120.180 120.400 0.038 0.000 2.117 73 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 73 D C 2.042 178.358 176.300 0.026 0.000 0.987 73 D CA 1.462 55.481 54.000 0.032 0.000 0.829 73 D CB -0.649 40.169 40.800 0.030 0.000 0.961 73 D HN 0.447 nan 8.370 nan 0.000 0.460 74 C N 0.334 119.652 119.300 0.029 0.000 2.413 74 C HA -0.094 4.366 4.460 -0.001 0.000 0.276 74 C C 2.963 177.974 174.990 0.035 0.000 1.248 74 C CA 0.235 59.275 59.018 0.036 0.000 1.742 74 C CB -0.852 26.913 27.740 0.042 0.000 2.017 74 C HN 0.174 nan 8.230 nan 0.000 0.481 75 V N 0.851 120.781 119.914 0.026 0.000 2.358 75 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 75 V C 2.462 178.583 176.094 0.045 0.000 1.047 75 V CA 1.800 64.117 62.300 0.027 0.000 1.035 75 V CB -0.555 31.268 31.823 0.000 0.000 0.658 75 V HN 0.573 nan 8.190 nan 0.000 0.452 76 K N -0.215 120.207 120.400 0.037 0.000 2.026 76 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 76 K C 2.132 178.770 176.600 0.064 0.000 1.048 76 K CA 1.389 57.708 56.287 0.053 0.000 0.929 76 K CB -0.336 32.184 32.500 0.033 0.000 0.713 76 K HN 0.338 nan 8.250 nan 0.000 0.439 77 L N 0.583 121.821 121.223 0.025 0.000 2.017 77 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 77 L C 2.644 179.502 176.870 -0.019 0.000 1.073 77 L CA 1.211 56.044 54.840 -0.012 0.000 0.745 77 L CB -0.619 41.422 42.059 -0.029 0.000 0.894 77 L HN 0.217 nan 8.230 nan 0.000 0.432 78 A N -0.713 122.113 122.820 0.010 0.000 1.883 78 A HA -0.310 4.009 4.320 -0.001 0.000 0.217 78 A C 2.203 179.775 177.584 -0.020 0.000 1.186 78 A CA 1.880 53.916 52.037 -0.002 0.000 0.624 78 A CB -1.000 18.023 19.000 0.038 0.000 0.822 78 A HN 0.471 nan 8.150 nan 0.000 0.444 79 Y N 1.169 121.414 120.300 -0.092 0.000 2.145 79 Y HA -0.193 4.356 4.550 -0.001 0.000 0.286 79 Y C 2.324 178.166 175.900 -0.097 0.000 1.145 79 Y CA 2.234 60.274 58.100 -0.099 0.000 1.148 79 Y CB -0.134 38.286 38.460 -0.066 0.000 0.981 79 Y HN 0.346 nan 8.280 nan 0.000 0.507 80 N N -0.867 117.816 118.700 -0.027 0.000 2.305 80 N HA -0.069 4.671 4.740 -0.001 0.000 0.179 80 N C 1.750 177.180 175.510 -0.133 0.000 1.019 80 N CA 1.596 54.581 53.050 -0.108 0.000 0.869 80 N CB -0.094 38.392 38.487 -0.001 0.000 1.000 80 N HN 0.271 nan 8.380 nan 0.000 0.431 81 V N 0.870 120.715 119.914 -0.114 0.000 2.992 81 V HA 0.077 4.196 4.120 -0.001 0.000 0.250 81 V C 1.119 177.123 176.094 -0.150 0.000 1.090 81 V CA 0.528 62.748 62.300 -0.133 0.000 1.101 81 V CB 0.333 32.068 31.823 -0.146 0.000 0.743 81 V HN -0.100 nan 8.190 nan 0.000 0.468 85 K N 0.312 120.337 120.400 -0.624 0.000 3.088 85 K HA -0.236 4.084 4.320 -0.001 0.000 0.273 85 K C -0.455 175.872 176.600 -0.454 0.000 1.111 85 K CA 0.806 56.491 56.287 -1.004 0.000 0.803 85 K CB -0.991 31.086 32.500 -0.705 0.000 1.226 85 K HN 0.395 nan 8.250 nan 0.000 0.485 86 R N 0.790 121.109 120.500 -0.302 0.000 2.352 86 R HA 0.394 4.734 4.340 -0.001 0.000 0.304 86 R C -0.869 175.366 176.300 -0.109 0.000 1.104 86 R CA -0.582 55.435 56.100 -0.138 0.000 0.991 86 R CB 1.611 31.838 30.300 -0.122 0.000 1.140 86 R HN -0.115 nan 8.270 nan 0.000 0.540 87 V N 2.390 122.299 119.914 -0.009 0.000 2.686 87 V HA 0.167 4.287 4.120 -0.001 0.000 0.306 87 V C -0.149 175.930 176.094 -0.024 0.000 1.065 87 V CA -0.662 61.632 62.300 -0.011 0.000 0.894 87 V CB 2.251 34.111 31.823 0.062 0.000 1.004 87 V HN 0.680 nan 8.190 nan 0.000 0.424 88 D N 2.380 122.745 120.400 -0.059 0.000 2.388 88 D HA 0.235 4.875 4.640 -0.001 0.000 0.208 88 D C -0.049 176.136 176.300 -0.192 0.000 1.035 88 D CA 0.697 54.630 54.000 -0.112 0.000 0.875 88 D CB 1.684 42.422 40.800 -0.104 0.000 0.984 88 D HN 0.299 nan 8.370 nan 0.000 0.508 89 L N 0.530 121.663 121.223 -0.150 0.000 2.549 89 L HA 0.411 4.751 4.340 -0.001 0.000 0.259 89 L C -2.048 174.777 176.870 -0.074 0.000 0.934 89 L CA -0.527 54.208 54.840 -0.175 0.000 0.865 89 L CB 2.355 44.270 42.059 -0.240 0.000 1.352 89 L HN -0.242 nan 8.230 nan 0.000 0.410 90 I N 5.025 125.566 120.570 -0.047 0.000 2.389 90 I HA 0.596 4.765 4.170 -0.001 0.000 0.288 90 I C -0.965 175.162 176.117 0.017 0.000 0.999 90 I CA -0.871 60.425 61.300 -0.006 0.000 1.129 90 I CB 1.970 39.966 38.000 -0.008 0.000 1.288 90 I HN 0.305 nan 8.210 nan 0.000 0.444 91 V N 4.857 124.788 119.914 0.028 0.000 2.407 91 V HA 0.329 4.449 4.120 -0.001 0.000 0.291 91 V C -0.100 176.015 176.094 0.035 0.000 1.018 91 V CA -0.523 61.801 62.300 0.041 0.000 0.842 91 V CB 1.712 33.564 31.823 0.049 0.000 0.996 91 V HN 0.750 nan 8.190 nan 0.000 0.426 92 S N 3.922 119.640 115.700 0.031 0.000 2.438 92 S HA 0.864 5.334 4.470 -0.001 0.000 0.316 92 S C 0.281 174.899 174.600 0.030 0.000 1.084 92 S CA 0.637 58.851 58.200 0.024 0.000 1.107 92 S CB 0.711 63.917 63.200 0.010 0.000 0.981 92 S HN 1.711 nan 8.310 nan 0.000 0.466 93 G N 2.167 110.983 108.800 0.027 0.000 2.250 93 G HA2 0.165 4.124 3.960 -0.001 0.000 0.196 93 G HA3 0.165 4.124 3.960 -0.001 0.000 0.196 93 G C -0.300 174.621 174.900 0.034 0.000 1.308 93 G CA -0.122 44.999 45.100 0.036 0.000 1.207 93 G HN 1.719 nan 8.290 nan 0.000 0.505 94 V N 0.069 120.031 119.914 0.080 0.000 6.865 94 V HA -0.132 3.987 4.120 -0.001 0.000 0.364 94 V C 0.246 176.440 176.094 0.167 0.000 0.399 94 V CA 0.834 63.221 62.300 0.145 0.000 0.768 94 V CB -1.521 30.358 31.823 0.093 0.000 0.415 94 V HN 1.556 nan 8.190 nan 0.000 1.031 95 N N 1.749 120.556 118.700 0.178 0.000 2.525 95 N HA 0.347 5.086 4.740 -0.001 0.000 0.271 95 N C 0.193 175.903 175.510 0.333 0.000 1.194 95 N CA -0.400 52.769 53.050 0.198 0.000 0.964 95 N CB 0.737 39.308 38.487 0.141 0.000 1.126 95 N HN 0.552 nan 8.380 nan 0.000 0.452 96 R N 2.547 123.276 120.500 0.383 0.000 2.220 96 R HA 0.443 4.783 4.340 -0.001 0.000 0.340 96 R C -0.434 176.094 176.300 0.379 0.000 1.076 96 R CA 0.281 56.618 56.100 0.394 0.000 0.920 96 R CB -0.696 29.837 30.300 0.387 0.000 1.062 96 R HN 0.802 nan 8.270 nan 0.000 0.469 97 G N 4.826 113.791 108.800 0.275 0.000 2.674 97 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.686 97 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.686 97 G C -3.020 171.973 174.900 0.155 0.000 1.195 97 G CA -1.000 44.254 45.100 0.256 0.000 0.776 97 G HN 0.490 nan 8.290 nan 0.000 0.654 98 P HA 0.315 nan 4.420 nan 0.000 0.274 98 P C -0.453 176.912 177.300 0.107 0.000 1.237 98 P CA -0.256 62.907 63.100 0.105 0.000 0.793 98 P CB 1.154 32.916 31.700 0.104 0.000 0.977 104 I N 0.874 121.443 120.570 -0.001 0.000 2.361 104 I HA -0.219 3.951 4.170 -0.001 0.000 0.251 104 I C 1.885 177.980 176.117 -0.037 0.000 1.133 104 I CA 1.048 62.352 61.300 0.005 0.000 1.413 104 I CB 0.093 38.106 38.000 0.021 0.000 1.073 104 I HN -0.035 nan 8.210 nan 0.000 0.424 105 L N -0.282 120.854 121.223 -0.145 0.000 2.291 105 L HA -0.172 4.168 4.340 -0.001 0.000 0.214 105 L C 2.178 178.975 176.870 -0.122 0.000 1.120 105 L CA 1.418 56.162 54.840 -0.160 0.000 0.799 105 L CB -0.819 41.107 42.059 -0.221 0.000 0.925 105 L HN 0.304 nan 8.230 nan 0.000 0.446 106 H N -2.666 116.438 119.070 0.057 0.000 2.553 106 H HA 0.248 4.804 4.556 -0.000 0.000 0.265 106 H C 0.940 176.288 175.328 0.034 0.000 0.964 106 H CA -0.018 56.055 56.048 0.042 0.000 1.156 106 H CB 0.245 30.024 29.762 0.027 0.000 1.411 106 H HN 0.113 nan 8.280 nan 0.000 0.558 107 S N 0.995 116.763 115.700 0.114 0.000 2.455 107 S HA 0.227 4.697 4.470 -0.001 0.000 0.278 107 S C 1.580 176.203 174.600 0.039 0.000 1.216 107 S CA -0.197 58.048 58.200 0.075 0.000 1.055 107 S CB 0.676 63.911 63.200 0.059 0.000 0.939 107 S HN 0.499 nan 8.310 nan 0.000 0.494 108 G N 3.734 112.556 108.800 0.037 0.000 2.422 108 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.218 108 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.218 108 G C 1.314 176.206 174.900 -0.014 0.000 1.140 108 G CA 1.057 46.161 45.100 0.008 0.000 0.775 108 G HN 0.697 nan 8.290 nan 0.000 0.545 109 T N 0.917 115.478 114.554 0.012 0.000 2.708 109 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 109 T C 2.539 177.234 174.700 -0.007 0.000 1.037 109 T CA 1.322 63.429 62.100 0.012 0.000 1.146 109 T CB -0.258 68.633 68.868 0.039 0.000 0.865 109 T HN 0.062 nan 8.240 nan 0.000 0.435 110 V N 2.225 122.137 119.914 -0.005 0.000 2.427 110 V HA -0.160 3.960 4.120 -0.001 0.000 0.248 110 V C 2.837 178.886 176.094 -0.075 0.000 1.051 110 V CA 1.885 64.177 62.300 -0.013 0.000 1.048 110 V CB -0.917 30.913 31.823 0.011 0.000 0.666 110 V HN 0.672 nan 8.190 nan 0.000 0.456 111 S N 1.049 116.665 115.700 -0.141 0.000 2.383 111 S HA -0.135 4.334 4.470 -0.001 0.000 0.229 111 S C 2.110 176.467 174.600 -0.406 0.000 1.030 111 S CA 1.525 59.478 58.200 -0.413 0.000 1.002 111 S CB -0.977 61.956 63.200 -0.446 0.000 0.829 111 S HN 0.535 nan 8.310 nan 0.000 0.467 112 G N 2.189 110.874 108.800 -0.192 0.000 2.446 112 G HA2 0.219 4.178 3.960 -0.001 0.000 0.217 112 G HA3 0.219 4.178 3.960 -0.001 0.000 0.217 112 G C 0.790 175.642 174.900 -0.079 0.000 1.168 112 G CA 0.701 45.731 45.100 -0.115 0.000 0.771 112 G HN 0.925 nan 8.290 nan 0.000 0.551 116 G N 1.244 110.038 108.800 -0.009 0.000 2.403 116 G HA2 0.234 4.193 3.960 -0.001 0.000 0.216 116 G HA3 0.234 4.193 3.960 -0.001 0.000 0.216 116 G C 0.930 175.825 174.900 -0.009 0.000 1.154 116 G CA 0.612 45.688 45.100 -0.040 0.000 0.784 116 G HN 0.436 nan 8.290 nan 0.000 0.538 121 I N 1.615 122.125 120.570 -0.099 0.000 2.406 121 I HA 0.473 4.643 4.170 -0.001 0.000 0.290 121 I C -1.965 174.118 176.117 -0.058 0.000 0.999 121 I CA -2.160 59.085 61.300 -0.091 0.000 1.124 121 I CB 1.981 39.918 38.000 -0.105 0.000 1.289 121 I HN -0.001 nan 8.210 nan 0.000 0.441 122 P HA -0.003 nan 4.420 nan 0.000 0.260 122 P C -0.771 176.526 177.300 -0.006 0.000 1.172 122 P CA 0.359 63.448 63.100 -0.019 0.000 0.760 122 P CB 0.563 32.113 31.700 -0.250 0.000 0.773 123 S N 2.814 118.569 115.700 0.091 0.000 2.569 123 S HA 0.714 5.183 4.470 -0.001 0.000 0.280 123 S C -0.208 174.460 174.600 0.112 0.000 1.111 123 S CA -0.624 57.621 58.200 0.074 0.000 0.887 123 S CB 1.432 64.657 63.200 0.042 0.000 1.095 123 S HN 0.334 nan 8.310 nan 0.000 0.476 124 I N 1.224 121.845 120.570 0.085 0.000 2.656 124 I HA 0.635 4.804 4.170 -0.001 0.000 0.292 124 I C -0.684 175.461 176.117 0.047 0.000 1.144 124 I CA -0.816 60.527 61.300 0.073 0.000 1.038 124 I CB 2.043 40.101 38.000 0.096 0.000 1.244 124 I HN 0.726 nan 8.210 nan 0.000 0.420 125 A N 6.995 129.835 122.820 0.034 0.000 2.318 125 A HA 0.855 5.175 4.320 -0.001 0.000 0.324 125 A C -1.077 176.525 177.584 0.029 0.000 1.170 125 A CA -0.481 51.574 52.037 0.030 0.000 0.810 125 A CB 1.250 20.265 19.000 0.026 0.000 1.198 125 A HN 0.727 nan 8.150 nan 0.000 0.484 126 I N 1.784 122.379 120.570 0.042 0.000 2.533 126 I HA 0.620 4.789 4.170 -0.001 0.000 0.290 126 I C -0.794 175.363 176.117 0.068 0.000 1.056 126 I CA -0.036 61.292 61.300 0.046 0.000 1.057 126 I CB 2.037 40.075 38.000 0.063 0.000 1.240 126 I HN 0.565 nan 8.210 nan 0.000 0.423 127 S N 4.085 119.821 115.700 0.061 0.000 2.570 127 S HA 0.393 4.863 4.470 -0.001 0.000 0.286 127 S C -0.826 173.819 174.600 0.074 0.000 1.099 127 S CA -0.595 57.659 58.200 0.090 0.000 0.913 127 S CB 1.884 65.135 63.200 0.085 0.000 1.085 127 S HN 0.609 nan 8.310 nan 0.000 0.480 128 S N 1.707 117.467 115.700 0.101 0.000 2.404 128 S HA 0.446 4.916 4.470 -0.001 0.000 0.309 128 S C 0.556 175.176 174.600 0.032 0.000 1.076 128 S CA -0.744 57.477 58.200 0.035 0.000 1.095 128 S CB 0.071 63.257 63.200 -0.022 0.000 0.972 128 S HN 0.856 nan 8.310 nan 0.000 0.484 129 A N 5.267 128.096 122.820 0.016 0.000 2.358 129 A HA 0.199 4.518 4.320 -0.001 0.000 0.232 129 A C 0.575 178.181 177.584 0.037 0.000 1.498 129 A CA 0.010 52.069 52.037 0.037 0.000 1.400 129 A CB -1.150 17.865 19.000 0.026 0.000 0.852 129 A HN 0.900 nan 8.150 nan 0.000 0.605 130 N N -0.936 117.785 118.700 0.035 0.000 2.793 130 N HA 0.129 4.869 4.740 -0.001 0.000 0.251 130 N C 0.018 175.555 175.510 0.045 0.000 1.308 130 N CA -0.494 52.574 53.050 0.031 0.000 0.781 130 N CB 0.295 38.765 38.487 -0.029 0.000 1.439 130 N HN 0.230 nan 8.380 nan 0.000 0.562 131 Y N 2.773 123.065 120.300 -0.012 0.000 2.097 131 Y HA -0.198 4.352 4.550 -0.001 0.000 0.282 131 Y C 1.983 177.867 175.900 -0.027 0.000 1.152 131 Y CA 1.885 59.981 58.100 -0.006 0.000 1.136 131 Y CB 0.220 38.689 38.460 0.014 0.000 0.975 131 Y HN 0.551 nan 8.280 nan 0.000 0.498 132 E N -0.034 120.174 120.200 0.013 0.000 2.033 132 E HA -0.146 4.204 4.350 -0.001 0.000 0.199 132 E C 0.609 177.120 176.600 -0.149 0.000 1.011 132 E CA 1.709 58.062 56.400 -0.078 0.000 0.815 132 E CB -0.535 29.166 29.700 0.001 0.000 0.755 132 E HN 0.273 nan 8.360 nan 0.000 0.451 133 S N 2.412 118.039 115.700 -0.122 0.000 2.150 133 S HA 0.256 4.726 4.470 -0.001 0.000 0.171 133 S C -2.387 172.087 174.600 -0.211 0.000 1.620 133 S CA -1.165 56.943 58.200 -0.154 0.000 1.190 133 S CB 1.662 64.801 63.200 -0.101 0.000 1.102 133 S HN 0.073 nan 8.310 nan 0.000 0.464 134 P HA 0.201 nan 4.420 nan 0.000 0.272 134 P C -0.769 176.206 177.300 -0.542 0.000 1.230 134 P CA -0.086 62.703 63.100 -0.519 0.000 0.788 134 P CB 0.670 31.815 31.700 -0.925 0.000 0.949 135 D N 0.909 121.042 120.400 -0.445 0.000 2.502 135 D HA 0.191 4.830 4.640 -0.001 0.000 0.301 135 D C 0.571 176.786 176.300 -0.142 0.000 1.202 135 D CA -0.623 53.226 54.000 -0.251 0.000 0.878 135 D CB -0.386 40.342 40.800 -0.120 0.000 1.062 135 D HN -0.040 nan 8.370 nan 0.000 0.499 136 F N 0.865 120.821 119.950 0.011 0.000 2.095 136 F HA -0.068 4.459 4.527 -0.001 0.000 0.298 136 F C 2.365 178.183 175.800 0.030 0.000 1.104 136 F CA 1.026 59.038 58.000 0.020 0.000 1.232 136 F CB -0.438 38.571 39.000 0.015 0.000 0.987 136 F HN 0.369 nan 8.300 nan 0.000 0.475 137 E N 0.084 120.409 120.200 0.208 0.000 2.072 137 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 137 E C 2.602 179.270 176.600 0.113 0.000 0.985 137 E CA 1.061 57.543 56.400 0.137 0.000 0.801 137 E CB -0.554 29.205 29.700 0.099 0.000 0.750 137 E HN 0.376 nan 8.360 nan 0.000 0.452 138 G N 0.582 109.435 108.800 0.088 0.000 2.422 138 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 138 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 138 G C 1.616 176.592 174.900 0.127 0.000 1.146 138 G CA 0.852 46.004 45.100 0.086 0.000 0.769 138 G HN 0.402 nan 8.290 nan 0.000 0.547 139 A N 1.070 123.962 122.820 0.121 0.000 1.898 139 A HA 0.359 4.679 4.320 -0.001 0.000 0.216 139 A C 2.793 180.497 177.584 0.201 0.000 1.181 139 A CA 2.068 54.193 52.037 0.147 0.000 0.620 139 A CB -0.699 18.375 19.000 0.124 0.000 0.819 139 A HN 0.704 nan 8.150 nan 0.000 0.442 140 A N -0.177 122.743 122.820 0.167 0.000 1.898 140 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 140 A C 2.241 179.901 177.584 0.128 0.000 1.181 140 A CA 1.404 53.525 52.037 0.139 0.000 0.620 140 A CB -0.445 18.625 19.000 0.116 0.000 0.819 140 A HN 0.521 nan 8.150 nan 0.000 0.442 141 R N -1.914 118.664 120.500 0.129 0.000 2.096 141 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 141 R C 1.980 178.347 176.300 0.112 0.000 1.127 141 R CA 1.471 57.634 56.100 0.106 0.000 0.968 141 R CB -0.484 29.876 30.300 0.099 0.000 0.861 141 R HN 0.622 nan 8.270 nan 0.000 0.440 142 F N 1.581 121.560 119.950 0.048 0.000 2.102 142 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 142 F C 2.015 177.851 175.800 0.060 0.000 1.105 142 F CA 1.288 59.314 58.000 0.044 0.000 1.239 142 F CB -0.405 38.598 39.000 0.005 0.000 0.991 142 F HN -0.071 nan 8.300 nan 0.000 0.474 143 L N 0.559 121.781 121.223 -0.001 0.000 2.042 143 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 143 L C 2.214 179.051 176.870 -0.055 0.000 1.076 143 L CA 1.642 56.458 54.840 -0.040 0.000 0.749 143 L CB -0.933 41.187 42.059 0.102 0.000 0.893 143 L HN 0.198 nan 8.230 nan 0.000 0.432 144 I N -0.132 120.430 120.570 -0.013 0.000 2.163 144 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 144 I C 2.174 178.268 176.117 -0.039 0.000 1.085 144 I CA 1.491 62.798 61.300 0.011 0.000 1.347 144 I CB -1.488 36.535 38.000 0.038 0.000 1.044 144 I HN 0.337 nan 8.210 nan 0.000 0.408 145 D N 0.202 120.541 120.400 -0.101 0.000 2.144 145 D HA -0.187 4.452 4.640 -0.001 0.000 0.200 145 D C 2.059 178.254 176.300 -0.175 0.000 0.978 145 D CA 0.889 54.822 54.000 -0.111 0.000 0.833 145 D CB -0.415 40.330 40.800 -0.093 0.000 0.961 145 D HN 0.258 nan 8.370 nan 0.000 0.470 146 F N 1.497 121.112 119.950 -0.558 0.000 2.134 146 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 146 F C 2.057 177.686 175.800 -0.286 0.000 1.097 146 F CA 0.965 58.600 58.000 -0.609 0.000 1.264 146 F CB -0.352 38.053 39.000 -0.992 0.000 1.001 146 F HN -0.125 nan 8.300 nan 0.000 0.479 147 L N 0.130 121.216 121.223 -0.229 0.000 2.187 147 L HA -0.239 4.100 4.340 -0.001 0.000 0.213 147 L C 2.227 179.017 176.870 -0.133 0.000 1.100 147 L CA 1.428 56.173 54.840 -0.158 0.000 0.765 147 L CB -0.638 41.447 42.059 0.043 0.000 0.904 147 L HN 0.102 nan 8.230 nan 0.000 0.437 148 K N 0.177 120.510 120.400 -0.111 0.000 2.365 148 K HA -0.154 4.165 4.320 -0.001 0.000 0.199 148 K C 1.504 178.049 176.600 -0.092 0.000 1.045 148 K CA 1.253 57.505 56.287 -0.059 0.000 0.962 148 K CB 0.063 32.548 32.500 -0.025 0.000 0.759 148 K HN 0.525 nan 8.250 nan 0.000 0.469 149 E N -0.568 119.524 120.200 -0.181 0.000 2.562 149 E HA 0.046 4.396 4.350 -0.001 0.000 0.214 149 E C -0.273 176.185 176.600 -0.236 0.000 0.979 149 E CA -0.466 55.852 56.400 -0.137 0.000 1.002 149 E CB 0.139 29.836 29.700 -0.005 0.000 1.048 149 E HN 0.005 nan 8.360 nan 0.000 0.488 150 F N 2.828 122.396 119.950 -0.636 0.000 2.410 150 F HA 0.275 4.801 4.527 -0.000 0.000 0.349 150 F C -0.310 175.190 175.800 -0.500 0.000 1.117 150 F CA -1.366 56.200 58.000 -0.722 0.000 1.104 150 F CB 1.293 39.513 39.000 -1.299 0.000 1.122 150 F HN -0.184 nan 8.300 nan 0.000 0.483 151 D N 5.758 125.453 120.400 -1.175 0.000 2.380 151 D HA 0.069 4.709 4.640 -0.001 0.000 0.230 151 D C 0.706 176.377 176.300 -1.049 0.000 1.154 151 D CA -0.043 53.484 54.000 -0.789 0.000 0.859 151 D CB 0.182 40.698 40.800 -0.475 0.000 1.045 151 D HN 0.464 nan 8.370 nan 0.000 0.495 152 F N 1.556 121.248 119.950 -0.430 0.000 2.451 152 F HA -0.154 4.373 4.527 0.000 0.000 0.299 152 F C 2.670 178.401 175.800 -0.115 0.000 1.101 152 F CA 0.867 58.781 58.000 -0.144 0.000 1.436 152 F CB -0.218 38.802 39.000 0.034 0.000 1.074 152 F HN 0.396 nan 8.300 nan 0.000 0.553 153 S N -0.218 115.474 115.700 -0.014 0.000 2.447 153 S HA -0.130 4.340 4.470 -0.001 0.000 0.233 153 S C 1.718 176.290 174.600 -0.045 0.000 1.006 153 S CA 0.831 59.024 58.200 -0.012 0.000 0.957 153 S CB -0.767 62.413 63.200 -0.033 0.000 0.773 153 S HN 0.467 nan 8.310 nan 0.000 0.507 154 L N 0.343 121.481 121.223 -0.141 0.000 2.599 154 L HA 0.346 4.686 4.340 -0.001 0.000 0.230 154 L C 0.458 177.327 176.870 -0.002 0.000 1.141 154 L CA -0.091 54.680 54.840 -0.114 0.000 0.877 154 L CB -0.134 41.797 42.059 -0.214 0.000 1.009 154 L HN 0.296 nan 8.230 nan 0.000 0.447 155 L N 1.054 122.333 121.223 0.094 0.000 2.282 155 L HA 0.286 4.626 4.340 -0.001 0.000 0.287 155 L C -0.017 176.936 176.870 0.138 0.000 1.075 155 L CA -0.321 54.647 54.840 0.214 0.000 0.839 155 L CB -0.061 42.246 42.059 0.413 0.000 1.219 155 L HN -0.046 nan 8.230 nan 0.000 0.434 156 D N 6.044 126.505 120.400 0.102 0.000 2.370 156 D HA 0.025 4.665 4.640 -0.001 0.000 0.235 156 D C -2.200 174.157 176.300 0.095 0.000 1.228 156 D CA -0.697 53.358 54.000 0.091 0.000 0.884 156 D CB 0.061 40.923 40.800 0.105 0.000 1.201 156 D HN 0.369 nan 8.370 nan 0.000 0.456 157 P HA -0.014 nan 4.420 nan 0.000 0.267 157 P C -0.008 177.348 177.300 0.092 0.000 1.200 157 P CA 0.009 63.046 63.100 -0.105 0.000 0.772 157 P CB 0.113 31.733 31.700 -0.134 0.000 0.855 158 F N -1.390 118.660 119.950 0.167 0.000 3.100 158 F HA -0.250 4.276 4.527 -0.001 0.000 0.284 158 F C 0.651 176.575 175.800 0.207 0.000 0.875 158 F CA 0.958 59.064 58.000 0.176 0.000 1.039 158 F CB -2.853 36.309 39.000 0.270 0.000 1.111 158 F HN 0.204 nan 8.300 nan 0.000 0.575 162 N N 3.593 122.301 118.700 0.014 0.000 2.457 162 N HA 0.619 5.359 4.740 -0.001 0.000 0.250 162 N C -1.249 174.253 175.510 -0.013 0.000 0.982 162 N CA -0.174 52.884 53.050 0.013 0.000 0.941 162 N CB 0.845 39.351 38.487 0.031 0.000 1.120 162 N HN 0.482 nan 8.380 nan 0.000 0.505 163 I N 2.466 123.018 120.570 -0.031 0.000 2.404 163 I HA 0.338 4.508 4.170 -0.001 0.000 0.293 163 I C -0.267 175.822 176.117 -0.047 0.000 0.992 163 I CA -0.798 60.457 61.300 -0.074 0.000 1.149 163 I CB 1.405 39.337 38.000 -0.113 0.000 1.315 163 I HN 0.364 nan 8.210 nan 0.000 0.446 164 N N 5.651 124.311 118.700 -0.066 0.000 2.399 164 N HA 0.397 5.136 4.740 -0.001 0.000 0.280 164 N C -1.120 174.326 175.510 -0.107 0.000 1.008 164 N CA -0.348 52.676 53.050 -0.043 0.000 0.894 164 N CB 2.945 41.433 38.487 0.001 0.000 1.273 164 N HN 0.184 nan 8.380 nan 0.000 0.486 165 V N 3.910 123.760 119.914 -0.107 0.000 2.398 165 V HA 0.369 4.489 4.120 -0.001 0.000 0.286 165 V C -2.091 173.939 176.094 -0.108 0.000 1.026 165 V CA -1.907 60.289 62.300 -0.174 0.000 0.868 165 V CB 1.760 33.479 31.823 -0.173 0.000 0.982 165 V HN 0.473 nan 8.190 nan 0.000 0.443 166 P HA 0.145 nan 4.420 nan 0.000 0.268 166 P C 0.458 177.711 177.300 -0.079 0.000 1.205 166 P CA 0.019 63.073 63.100 -0.078 0.000 0.771 166 P CB 0.886 32.533 31.700 -0.089 0.000 0.858 167 A N 3.405 126.187 122.820 -0.064 0.000 1.968 167 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 167 A C 1.581 179.124 177.584 -0.068 0.000 1.169 167 A CA 1.812 53.803 52.037 -0.076 0.000 0.638 167 A CB -1.265 17.684 19.000 -0.084 0.000 0.812 167 A HN 0.614 nan 8.150 nan 0.000 0.446 168 G N -0.605 108.158 108.800 -0.060 0.000 2.873 168 G HA2 0.334 4.293 3.960 -0.001 0.000 0.170 168 G HA3 0.334 4.293 3.960 -0.001 0.000 0.170 168 G C -0.228 174.638 174.900 -0.057 0.000 1.608 168 G CA -0.462 44.605 45.100 -0.054 0.000 1.084 168 G HN 0.249 nan 8.290 nan 0.000 0.563 169 E N 0.228 120.392 120.200 -0.060 0.000 2.344 169 E HA 0.139 4.489 4.350 -0.001 0.000 0.270 169 E C -0.194 176.346 176.600 -0.100 0.000 1.021 169 E CA 0.194 56.555 56.400 -0.065 0.000 0.887 169 E CB 1.264 30.925 29.700 -0.065 0.000 0.997 169 E HN 0.185 nan 8.360 nan 0.000 0.429 170 I N 4.069 124.586 120.570 -0.088 0.000 2.297 170 I HA 0.073 4.243 4.170 -0.001 0.000 0.291 170 I C 1.533 177.555 176.117 -0.159 0.000 1.033 170 I CA -0.162 61.062 61.300 -0.127 0.000 1.253 170 I CB 0.750 38.711 38.000 -0.065 0.000 1.396 170 I HN 0.266 nan 8.210 nan 0.000 0.476 171 K N 4.232 124.427 120.400 -0.342 0.000 2.288 171 K HA 0.170 4.489 4.320 -0.001 0.000 0.201 171 K C 0.908 177.333 176.600 -0.290 0.000 1.048 171 K CA 0.351 56.372 56.287 -0.443 0.000 0.956 171 K CB 0.225 32.169 32.500 -0.926 0.000 0.746 171 K HN 0.933 nan 8.250 nan 0.000 0.461 172 G N 0.237 108.938 108.800 -0.166 0.000 2.350 172 G HA2 0.068 4.027 3.960 -0.001 0.000 0.276 172 G HA3 0.068 4.027 3.960 -0.001 0.000 0.276 172 G C -2.086 172.999 174.900 0.309 0.000 1.313 172 G CA -0.683 44.503 45.100 0.142 0.000 0.903 172 G HN 0.180 nan 8.290 nan 0.000 0.490 173 W N -0.005 121.413 121.300 0.197 0.000 2.962 173 W HA 0.904 5.564 4.660 0.001 0.000 0.341 173 W C -0.985 175.518 176.519 -0.027 0.000 1.155 173 W CA -1.138 56.242 57.345 0.058 0.000 1.165 173 W CB 1.414 30.904 29.460 0.050 0.000 1.435 173 W HN 0.626 nan 8.180 nan 0.000 0.546 174 R N 1.467 122.102 120.500 0.225 0.000 2.673 174 R HA 0.440 4.780 4.340 -0.001 0.000 0.281 174 R C -1.446 174.963 176.300 0.181 0.000 0.991 174 R CA -1.093 55.026 56.100 0.031 0.000 0.896 174 R CB 2.149 32.395 30.300 -0.090 0.000 1.201 174 R HN 0.377 nan 8.270 nan 0.000 0.457 175 F N 1.409 121.518 119.950 0.264 0.000 2.427 175 F HA 0.284 4.810 4.527 -0.002 0.000 0.352 175 F C 1.294 177.147 175.800 0.088 0.000 1.100 175 F CA 0.155 58.287 58.000 0.221 0.000 1.191 175 F CB 1.113 40.258 39.000 0.242 0.000 1.128 175 F HN 0.438 nan 8.300 nan 0.000 0.533 176 T N 1.681 116.390 114.554 0.258 0.000 2.864 176 T HA 0.742 5.092 4.350 -0.001 0.000 0.289 176 T C -0.468 174.284 174.700 0.088 0.000 1.082 176 T CA -1.329 60.841 62.100 0.117 0.000 1.009 176 T CB 2.223 71.126 68.868 0.059 0.000 1.234 176 T HN 0.661 nan 8.240 nan 0.000 0.526 177 R N 0.402 120.929 120.500 0.043 0.000 2.720 177 R HA 0.520 4.860 4.340 -0.001 0.000 0.272 177 R C -0.326 175.995 176.300 0.035 0.000 0.991 177 R CA -0.943 55.177 56.100 0.034 0.000 1.010 177 R CB 1.223 31.535 30.300 0.021 0.000 1.141 177 R HN 0.816 nan 8.270 nan 0.000 0.494 178 Q N 1.768 121.593 119.800 0.042 0.000 2.332 178 Q HA 0.104 4.444 4.340 -0.001 0.000 0.263 178 Q C -0.516 175.520 176.000 0.059 0.000 0.979 178 Q CA -0.212 55.623 55.803 0.054 0.000 0.885 178 Q CB 0.946 29.717 28.738 0.055 0.000 1.218 178 Q HN 0.798 nan 8.270 nan 0.000 0.405 179 S N 3.145 118.898 115.700 0.088 0.000 2.686 179 S HA 0.326 4.795 4.470 -0.001 0.000 0.270 179 S C 0.410 175.072 174.600 0.104 0.000 1.194 179 S CA -0.565 57.709 58.200 0.123 0.000 0.990 179 S CB 0.945 64.310 63.200 0.275 0.000 1.029 179 S HN 0.862 nan 8.310 nan 0.000 0.560 180 R N -0.375 120.189 120.500 0.106 0.000 2.515 180 R HA 0.311 4.651 4.340 -0.001 0.000 0.294 180 R C 0.424 176.733 176.300 0.015 0.000 1.021 180 R CA -0.606 55.528 56.100 0.057 0.000 1.081 180 R CB -0.133 30.196 30.300 0.048 0.000 1.263 180 R HN 0.588 nan 8.270 nan 0.000 0.557 181 R N 2.425 122.930 120.500 0.007 0.000 2.537 181 R HA -0.029 4.311 4.340 -0.001 0.000 0.281 181 R C -0.380 175.821 176.300 -0.165 0.000 0.988 181 R CA 0.589 56.582 56.100 -0.179 0.000 1.077 181 R CB 0.470 30.624 30.300 -0.244 0.000 0.932 181 R HN 0.566 nan 8.270 nan 0.000 0.409 182 R N 2.480 122.808 120.500 -0.287 0.000 2.902 182 R HA 0.414 4.753 4.340 -0.001 0.000 0.264 182 R C -1.601 174.454 176.300 -0.407 0.000 1.059 182 R CA -1.091 54.903 56.100 -0.176 0.000 0.935 182 R CB 0.838 31.134 30.300 -0.008 0.000 1.325 182 R HN 0.402 nan 8.270 nan 0.000 0.438 183 W N 0.022 121.322 121.300 -0.001 0.000 2.819 183 W HA 0.404 5.064 4.660 -0.000 0.000 0.337 183 W C -0.578 175.942 176.519 0.001 0.000 1.077 183 W CA -0.627 56.710 57.345 -0.013 0.000 1.226 183 W CB 1.755 31.195 29.460 -0.034 0.000 1.419 183 W HN 0.552 nan 8.180 nan 0.000 0.502 184 N N 2.403 121.255 118.700 0.252 0.000 2.645 184 N HA 0.097 4.837 4.740 -0.001 0.000 0.233 184 N C -0.704 174.952 175.510 0.243 0.000 1.058 184 N CA 0.074 53.239 53.050 0.191 0.000 0.942 184 N CB 0.071 38.644 38.487 0.144 0.000 1.210 184 N HN 0.260 nan 8.380 nan 0.000 0.512 185 D N 1.803 122.292 120.400 0.148 0.000 2.344 185 D HA 0.231 4.870 4.640 -0.001 0.000 0.244 185 D C -0.272 176.073 176.300 0.075 0.000 1.134 185 D CA 0.508 54.496 54.000 -0.021 0.000 0.930 185 D CB 0.826 41.524 40.800 -0.169 0.000 1.175 185 D HN 0.596 nan 8.370 nan 0.000 0.437 186 Y N -2.177 117.960 120.300 -0.271 0.000 2.702 186 Y HA 0.580 5.129 4.550 -0.001 0.000 0.336 186 Y C -1.945 173.742 175.900 -0.354 0.000 1.203 186 Y CA -1.408 56.597 58.100 -0.158 0.000 1.072 186 Y CB 0.644 39.098 38.460 -0.011 0.000 1.327 186 Y HN 0.112 nan 8.280 nan 0.000 0.456 187 F N 0.856 120.932 119.950 0.210 0.000 2.546 187 F HA 0.496 5.022 4.527 -0.000 0.000 0.320 187 F C -0.168 175.787 175.800 0.258 0.000 1.076 187 F CA -0.931 57.170 58.000 0.169 0.000 0.928 187 F CB 2.289 41.409 39.000 0.199 0.000 1.189 187 F HN 0.641 nan 8.300 nan 0.000 0.465 188 E N 2.134 122.569 120.200 0.391 0.000 2.146 188 E HA 0.184 4.533 4.350 -0.001 0.000 0.282 188 E C -0.970 175.759 176.600 0.215 0.000 0.989 188 E CA -0.473 56.095 56.400 0.281 0.000 0.799 188 E CB 1.021 30.848 29.700 0.211 0.000 1.088 188 E HN 0.716 nan 8.360 nan 0.000 0.397 189 E N 4.756 125.013 120.200 0.096 0.000 2.249 189 E HA 0.293 4.642 4.350 -0.001 0.000 0.280 189 E C -0.709 175.719 176.600 -0.285 0.000 1.016 189 E CA -0.412 55.896 56.400 -0.153 0.000 0.830 189 E CB 0.862 30.510 29.700 -0.086 0.000 1.081 189 E HN 0.459 nan 8.360 nan 0.000 0.395 190 R N 1.890 122.025 120.500 -0.609 0.000 2.888 190 R HA 0.576 4.915 4.340 -0.001 0.000 0.264 190 R C -1.299 174.565 176.300 -0.727 0.000 1.045 190 R CA -1.011 54.684 56.100 -0.675 0.000 0.962 190 R CB 2.126 31.884 30.300 -0.903 0.000 1.210 190 R HN 0.305 nan 8.270 nan 0.000 0.479 191 V N 1.134 120.795 119.914 -0.423 0.000 2.555 191 V HA 0.309 4.428 4.120 -0.001 0.000 0.302 191 V C 0.325 176.374 176.094 -0.076 0.000 1.038 191 V CA -0.829 61.328 62.300 -0.239 0.000 0.887 191 V CB 1.644 33.366 31.823 -0.168 0.000 0.991 191 V HN 0.984 nan 8.190 nan 0.000 0.434 192 S N 4.523 120.135 115.700 -0.147 0.000 2.617 192 S HA 0.336 4.805 4.470 -0.001 0.000 0.259 192 S C -1.707 172.653 174.600 -0.401 0.000 1.301 192 S CA -0.722 57.252 58.200 -0.377 0.000 0.984 192 S CB 0.841 63.312 63.200 -1.215 0.000 0.954 192 S HN 0.548 nan 8.310 nan 0.000 0.572 193 P HA 0.029 nan 4.420 nan 0.000 0.219 193 P C 0.750 178.024 177.300 -0.043 0.000 1.150 193 P CA 0.886 63.934 63.100 -0.088 0.000 0.814 193 P CB -0.184 31.555 31.700 0.065 0.000 0.787 194 F N -2.811 117.149 119.950 0.016 0.000 2.693 194 F HA 0.542 5.069 4.527 -0.001 0.000 0.303 194 F C 1.340 177.146 175.800 0.010 0.000 1.143 194 F CA -0.245 57.761 58.000 0.009 0.000 1.389 194 F CB -1.261 37.740 39.000 0.001 0.000 1.060 194 F HN -0.028 nan 8.300 nan 0.000 0.535 195 G N 0.119 108.828 108.800 -0.151 0.000 2.143 195 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.249 195 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.249 195 G C -0.067 174.769 174.900 -0.107 0.000 0.981 195 G CA 0.143 45.188 45.100 -0.092 0.000 0.665 195 G HN 0.569 nan 8.290 nan 0.000 0.528 196 E N 0.482 120.543 120.200 -0.233 0.000 2.191 196 E HA 0.480 4.830 4.350 -0.001 0.000 0.278 196 E C 0.380 176.892 176.600 -0.147 0.000 0.972 196 E CA -0.804 55.528 56.400 -0.114 0.000 0.804 196 E CB 0.620 30.335 29.700 0.025 0.000 1.110 196 E HN 0.356 nan 8.360 nan 0.000 0.394 197 K N 3.017 123.332 120.400 -0.142 0.000 2.270 197 K HA 0.190 4.509 4.320 -0.001 0.000 0.276 197 K C -0.745 175.655 176.600 -0.333 0.000 1.023 197 K CA -0.125 55.982 56.287 -0.301 0.000 0.955 197 K CB 0.449 32.747 32.500 -0.338 0.000 0.975 197 K HN 0.359 nan 8.250 nan 0.000 0.471 198 Y N -1.066 118.885 120.300 -0.582 0.000 2.576 198 Y HA 0.554 5.103 4.550 -0.001 0.000 0.346 198 Y C -1.330 174.128 175.900 -0.736 0.000 1.018 198 Y CA -1.615 56.156 58.100 -0.547 0.000 1.050 198 Y CB 0.904 39.156 38.460 -0.348 0.000 1.280 198 Y HN 0.372 nan 8.280 nan 0.000 0.474 199 Y N 0.591 120.895 120.300 0.008 0.000 2.376 199 Y HA 0.458 5.008 4.550 -0.001 0.000 0.340 199 Y C -0.782 175.195 175.900 0.128 0.000 0.965 199 Y CA -1.215 56.905 58.100 0.033 0.000 1.078 199 Y CB 1.248 39.654 38.460 -0.090 0.000 1.193 199 Y HN 0.759 nan 8.280 nan 0.000 0.452 204 E N -0.172 120.307 120.200 0.464 0.000 2.171 204 E HA 0.478 4.827 4.350 -0.001 0.000 0.271 204 E C -0.221 176.498 176.600 0.199 0.000 0.916 204 E CA -0.824 55.785 56.400 0.350 0.000 0.774 204 E CB 3.123 32.944 29.700 0.202 0.000 1.128 204 E HN 0.369 nan 8.360 nan 0.000 0.403 205 V N 4.433 124.226 119.914 -0.201 0.000 2.843 205 V HA 0.157 4.277 4.120 -0.001 0.000 0.305 205 V C -0.319 175.495 176.094 -0.466 0.000 1.065 205 V CA 0.277 62.051 62.300 -0.875 0.000 1.116 205 V CB 0.444 31.551 31.823 -1.192 0.000 0.968 205 V HN 0.534 nan 8.190 nan 0.000 0.487 206 I N 5.755 126.024 120.570 -0.501 0.000 2.389 206 I HA 0.478 4.647 4.170 -0.001 0.000 0.288 206 I C -0.433 175.463 176.117 -0.368 0.000 0.999 206 I CA -0.300 60.819 61.300 -0.301 0.000 1.129 206 I CB 1.511 39.404 38.000 -0.177 0.000 1.288 206 I HN 0.616 nan 8.210 nan 0.000 0.444 207 E N 5.963 125.973 120.200 -0.317 0.000 2.325 207 E HA 0.209 4.559 4.350 -0.001 0.000 0.248 207 E C -1.165 175.386 176.600 -0.081 0.000 0.912 207 E CA -0.336 55.840 56.400 -0.373 0.000 0.782 207 E CB 1.310 30.640 29.700 -0.616 0.000 1.264 207 E HN 0.599 nan 8.360 nan 0.000 0.417 208 D N 1.598 122.006 120.400 0.012 0.000 2.760 208 D HA 0.042 4.682 4.640 -0.001 0.000 0.314 208 D C -0.479 175.872 176.300 0.086 0.000 1.464 208 D CA -0.398 53.630 54.000 0.048 0.000 0.797 208 D CB 0.173 40.976 40.800 0.006 0.000 1.149 208 D HN 0.151 nan 8.370 nan 0.000 0.455 209 D N 1.911 122.415 120.400 0.172 0.000 2.383 209 D HA -0.012 4.628 4.640 -0.001 0.000 0.252 209 D C 1.015 177.344 176.300 0.049 0.000 1.166 209 D CA 0.140 54.208 54.000 0.112 0.000 0.879 209 D CB 1.718 42.595 40.800 0.128 0.000 1.164 209 D HN 0.268 nan 8.370 nan 0.000 0.462 210 D N 3.289 123.703 120.400 0.023 0.000 2.120 210 D HA -0.116 4.524 4.640 -0.001 0.000 0.202 210 D C 0.458 176.748 176.300 -0.017 0.000 0.972 210 D CA 0.419 54.422 54.000 0.005 0.000 0.837 210 D CB 0.119 40.922 40.800 0.006 0.000 0.989 210 D HN 0.277 nan 8.370 nan 0.000 0.469 211 R N 0.689 121.176 120.500 -0.022 0.000 2.698 211 R HA 0.071 4.410 4.340 -0.001 0.000 0.266 211 R C 0.331 176.586 176.300 -0.076 0.000 1.026 211 R CA 0.228 56.304 56.100 -0.039 0.000 1.102 211 R CB 0.415 30.696 30.300 -0.031 0.000 0.978 211 R HN 0.074 nan 8.270 nan 0.000 0.436 212 D N 0.200 120.553 120.400 -0.078 0.000 2.366 212 D HA -0.071 4.569 4.640 -0.001 0.000 0.205 212 D C 0.127 176.349 176.300 -0.129 0.000 1.022 212 D CA 0.453 54.387 54.000 -0.109 0.000 0.868 212 D CB 0.295 41.044 40.800 -0.085 0.000 0.953 212 D HN 0.551 nan 8.370 nan 0.000 0.514 213 D N 0.664 121.006 120.400 -0.097 0.000 2.690 213 D HA -0.012 4.628 4.640 -0.001 0.000 0.236 213 D C 0.435 176.688 176.300 -0.079 0.000 1.218 213 D CA -0.305 53.646 54.000 -0.081 0.000 0.829 213 D CB -0.428 40.348 40.800 -0.040 0.000 1.009 213 D HN 0.090 nan 8.370 nan 0.000 0.482 214 V N -2.028 117.801 119.914 -0.142 0.000 2.837 214 V HA 0.324 4.444 4.120 -0.001 0.000 0.310 214 V C 1.186 177.190 176.094 -0.151 0.000 1.059 214 V CA -0.612 61.608 62.300 -0.135 0.000 1.004 214 V CB 1.520 33.236 31.823 -0.178 0.000 1.045 214 V HN -0.055 nan 8.190 nan 0.000 0.465 215 D N 2.240 122.611 120.400 -0.048 0.000 2.127 215 D HA -0.334 4.306 4.640 -0.001 0.000 0.190 215 D C 1.666 177.970 176.300 0.007 0.000 1.000 215 D CA 2.603 56.605 54.000 0.002 0.000 0.839 215 D CB -1.001 39.837 40.800 0.063 0.000 0.955 215 D HN 0.927 nan 8.370 nan 0.000 0.446 216 Y N 0.242 120.540 120.300 -0.003 0.000 2.403 216 Y HA 0.115 4.665 4.550 0.000 0.000 0.291 216 Y C 1.862 177.760 175.900 -0.004 0.000 1.143 216 Y CA 0.771 58.867 58.100 -0.008 0.000 1.257 216 Y CB -0.356 38.088 38.460 -0.027 0.000 0.984 216 Y HN -0.121 nan 8.280 nan 0.000 0.550 217 K N 0.745 120.864 120.400 -0.469 0.000 2.116 217 K HA 0.047 4.366 4.320 -0.001 0.000 0.203 217 K C 2.479 179.017 176.600 -0.103 0.000 1.052 217 K CA 0.879 56.979 56.287 -0.311 0.000 0.952 217 K CB -0.227 32.018 32.500 -0.426 0.000 0.729 217 K HN 0.442 nan 8.250 nan 0.000 0.446 218 A N 1.169 123.937 122.820 -0.087 0.000 1.873 218 A HA -0.107 4.213 4.320 -0.001 0.000 0.215 218 A C 2.361 180.001 177.584 0.093 0.000 1.186 218 A CA 1.259 53.294 52.037 -0.005 0.000 0.616 218 A CB -0.653 18.336 19.000 -0.018 0.000 0.823 218 A HN 0.044 nan 8.150 nan 0.000 0.442 219 V N 1.353 121.300 119.914 0.055 0.000 2.343 219 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 219 V C 2.709 178.839 176.094 0.060 0.000 1.051 219 V CA 2.389 64.722 62.300 0.055 0.000 1.036 219 V CB -0.989 30.866 31.823 0.054 0.000 0.654 219 V HN 0.832 nan 8.190 nan 0.000 0.451 220 R N 0.325 120.871 120.500 0.077 0.000 2.189 220 R HA -0.070 4.270 4.340 -0.001 0.000 0.218 220 R C 1.648 177.985 176.300 0.062 0.000 1.074 220 R CA 1.237 57.378 56.100 0.069 0.000 0.991 220 R CB -0.373 29.983 30.300 0.093 0.000 0.883 220 R HN 0.368 nan 8.270 nan 0.000 0.457 221 E N 0.497 120.756 120.200 0.098 0.000 2.481 221 E HA 0.038 4.388 4.350 -0.001 0.000 0.195 221 E C 0.917 177.580 176.600 0.105 0.000 1.047 221 E CA 0.849 57.338 56.400 0.148 0.000 0.867 221 E CB 0.658 30.501 29.700 0.238 0.000 0.858 221 E HN 0.689 nan 8.360 nan 0.000 0.513 222 G N 0.544 109.360 108.800 0.027 0.000 2.144 222 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.218 222 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.218 222 G C -0.285 174.438 174.900 -0.295 0.000 0.988 222 G CA -0.170 44.836 45.100 -0.157 0.000 0.659 222 G HN 0.174 nan 8.290 nan 0.000 0.522 223 Y N -0.581 119.681 120.300 -0.064 0.000 2.457 223 Y HA 0.606 5.156 4.550 -0.000 0.000 0.333 223 Y C 0.872 176.700 175.900 -0.120 0.000 1.119 223 Y CA -1.090 56.963 58.100 -0.078 0.000 1.143 223 Y CB 1.821 40.245 38.460 -0.060 0.000 1.230 223 Y HN 0.042 nan 8.280 nan 0.000 0.469 224 V N 2.126 122.020 119.914 -0.033 0.000 2.572 224 V HA 0.096 4.215 4.120 -0.001 0.000 0.291 224 V C 0.229 176.282 176.094 -0.069 0.000 1.039 224 V CA -0.203 61.957 62.300 -0.234 0.000 1.055 224 V CB 1.094 32.481 31.823 -0.726 0.000 0.969 224 V HN 0.788 nan 8.190 nan 0.000 0.482 225 S N 6.361 122.016 115.700 -0.075 0.000 2.457 225 S HA 0.631 5.101 4.470 -0.001 0.000 0.289 225 S C -0.616 173.958 174.600 -0.043 0.000 1.163 225 S CA -0.616 57.574 58.200 -0.016 0.000 1.078 225 S CB 0.178 63.380 63.200 0.003 0.000 0.987 225 S HN 0.535 nan 8.310 nan 0.000 0.482 226 I N 4.921 125.501 120.570 0.018 0.000 2.448 226 I HA 0.251 4.421 4.170 -0.001 0.000 0.281 226 I C -0.522 175.693 176.117 0.165 0.000 1.027 226 I CA -0.434 60.872 61.300 0.011 0.000 1.111 226 I CB 1.963 39.893 38.000 -0.117 0.000 1.236 226 I HN 0.504 nan 8.210 nan 0.000 0.452 227 T N 6.478 121.086 114.554 0.090 0.000 2.770 227 T HA 0.394 4.744 4.350 -0.001 0.000 0.283 227 T C -2.638 172.100 174.700 0.063 0.000 0.988 227 T CA -1.651 60.505 62.100 0.093 0.000 0.957 227 T CB 1.539 70.444 68.868 0.062 0.000 0.930 227 T HN 0.191 nan 8.240 nan 0.000 0.443 228 P HA 0.526 nan 4.420 nan 0.000 0.287 228 P C -0.914 176.381 177.300 -0.008 0.000 1.294 228 P CA -0.441 62.670 63.100 0.018 0.000 0.776 228 P CB 0.419 32.105 31.700 -0.023 0.000 0.889 229 I N 3.415 124.001 120.570 0.027 0.000 2.828 229 I HA 0.514 4.684 4.170 -0.001 0.000 0.302 229 I C 0.281 176.485 176.117 0.145 0.000 1.101 229 I CA -0.609 60.719 61.300 0.046 0.000 1.031 229 I CB 1.812 39.859 38.000 0.079 0.000 1.231 229 I HN 0.491 nan 8.210 nan 0.000 0.427 230 H N 2.441 121.577 119.070 0.110 0.000 2.985 230 H HA 0.522 5.078 4.556 -0.000 0.000 0.360 230 H C -2.543 172.768 175.328 -0.029 0.000 1.221 230 H CA -2.088 54.025 56.048 0.109 0.000 1.121 230 H CB 1.774 31.708 29.762 0.287 0.000 1.854 230 H HN 0.307 nan 8.280 nan 0.000 0.551 231 P HA 0.098 nan 4.420 nan 0.000 0.258 231 P C -1.062 175.756 177.300 -0.803 0.000 1.559 231 P CA 0.096 62.917 63.100 -0.465 0.000 0.855 231 P CB -0.723 30.685 31.700 -0.486 0.000 1.594 232 F N 0.190 119.936 119.950 -0.339 0.000 2.375 232 F HA 0.250 4.776 4.527 -0.001 0.000 0.361 232 F C 1.040 176.736 175.800 -0.173 0.000 1.117 232 F CA -0.804 56.972 58.000 -0.372 0.000 1.037 232 F CB 1.648 40.243 39.000 -0.674 0.000 1.192 232 F HN -0.294 nan 8.300 nan 0.000 0.452 233 L N 1.552 122.800 121.223 0.042 0.000 2.667 233 L HA 0.190 4.530 4.340 -0.001 0.000 0.232 233 L C 0.777 177.681 176.870 0.057 0.000 1.138 233 L CA 0.246 55.116 54.840 0.050 0.000 0.921 233 L CB -0.832 41.236 42.059 0.015 0.000 1.180 233 L HN 0.429 nan 8.230 nan 0.000 0.487 234 T N 0.565 115.157 114.554 0.063 0.000 2.928 234 T HA -0.057 4.293 4.350 -0.001 0.000 0.305 234 T C 0.583 175.312 174.700 0.049 0.000 1.035 234 T CA 0.169 62.295 62.100 0.044 0.000 1.145 234 T CB 0.065 68.949 68.868 0.028 0.000 0.963 234 T HN 0.246 nan 8.240 nan 0.000 0.545 235 N N 2.741 121.464 118.700 0.039 0.000 2.602 235 N HA 0.043 4.782 4.740 -0.001 0.000 0.238 235 N C 1.269 176.800 175.510 0.034 0.000 1.084 235 N CA -0.546 52.529 53.050 0.041 0.000 0.952 235 N CB 0.391 38.900 38.487 0.037 0.000 1.244 235 N HN 0.464 nan 8.380 nan 0.000 0.512 236 E N 2.210 122.430 120.200 0.035 0.000 2.070 236 E HA -0.255 4.095 4.350 -0.001 0.000 0.197 236 E C 1.275 177.890 176.600 0.024 0.000 1.004 236 E CA 1.633 58.048 56.400 0.025 0.000 0.805 236 E CB 0.007 29.722 29.700 0.025 0.000 0.744 236 E HN 0.719 nan 8.360 nan 0.000 0.451 237 Q N 0.419 120.235 119.800 0.027 0.000 2.030 237 Q HA -0.139 4.201 4.340 -0.001 0.000 0.204 237 Q C 2.411 178.427 176.000 0.028 0.000 0.986 237 Q CA 1.439 57.257 55.803 0.025 0.000 0.843 237 Q CB -1.201 27.553 28.738 0.025 0.000 0.904 237 Q HN 0.379 nan 8.270 nan 0.000 0.420 238 C N -0.118 119.200 119.300 0.031 0.000 2.432 238 C HA -0.085 4.374 4.460 -0.001 0.000 0.277 238 C C 2.507 177.520 174.990 0.038 0.000 1.249 238 C CA 0.800 59.839 59.018 0.035 0.000 1.725 238 C CB -1.127 26.634 27.740 0.034 0.000 2.028 238 C HN 0.615 nan 8.230 nan 0.000 0.477 239 L N 1.664 122.906 121.223 0.032 0.000 2.079 239 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 239 L C 2.515 179.406 176.870 0.034 0.000 1.081 239 L CA 2.383 57.241 54.840 0.030 0.000 0.752 239 L CB -1.032 41.038 42.059 0.019 0.000 0.896 239 L HN 0.423 nan 8.230 nan 0.000 0.433 240 K N -0.442 119.976 120.400 0.029 0.000 2.026 240 K HA -0.252 4.068 4.320 -0.001 0.000 0.208 240 K C 2.344 178.964 176.600 0.034 0.000 1.048 240 K CA 1.749 58.052 56.287 0.027 0.000 0.929 240 K CB -0.143 32.368 32.500 0.020 0.000 0.713 240 K HN 0.324 nan 8.250 nan 0.000 0.439 241 K N 0.681 121.103 120.400 0.036 0.000 2.057 241 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 241 K C 2.160 178.797 176.600 0.062 0.000 1.050 241 K CA 1.090 57.399 56.287 0.037 0.000 0.935 241 K CB -0.060 32.460 32.500 0.033 0.000 0.715 241 K HN 0.130 nan 8.250 nan 0.000 0.439 242 L N 0.459 121.738 121.223 0.093 0.000 2.042 242 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 242 L C 2.600 179.591 176.870 0.201 0.000 1.076 242 L CA 1.459 56.407 54.840 0.180 0.000 0.749 242 L CB -0.293 41.849 42.059 0.137 0.000 0.893 242 L HN 0.199 nan 8.230 nan 0.000 0.432 243 R N -0.492 120.075 120.500 0.112 0.000 2.115 243 R HA -0.168 4.172 4.340 -0.001 0.000 0.226 243 R C 2.191 178.535 176.300 0.074 0.000 1.100 243 R CA 1.098 57.255 56.100 0.095 0.000 0.980 243 R CB -0.144 30.188 30.300 0.053 0.000 0.875 243 R HN 0.378 nan 8.270 nan 0.000 0.445 244 E N 0.381 120.610 120.200 0.048 0.000 2.150 244 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 244 E C 1.526 178.120 176.600 -0.010 0.000 0.985 244 E CA 1.080 57.490 56.400 0.017 0.000 0.814 244 E CB 0.309 30.015 29.700 0.009 0.000 0.752 244 E HN 0.109 nan 8.360 nan 0.000 0.466 245 V N 0.036 119.934 119.914 -0.027 0.000 2.599 245 V HA -0.043 4.076 4.120 -0.001 0.000 0.245 245 V C 0.688 176.637 176.094 -0.241 0.000 1.046 245 V CA 0.882 63.084 62.300 -0.162 0.000 1.065 245 V CB -0.280 31.386 31.823 -0.261 0.000 0.703 245 V HN 0.156 nan 8.190 nan 0.000 0.464 246 Y N 0.000 120.301 120.300 0.001 0.000 2.660 246 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 246 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 246 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 246 Y HN 0.000 nan 8.280 nan 0.000 0.758