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 2v4o_1_D DATA FIRST_RESID -4 DATA SEQUENCE HGMASMRILL SNDDGVHAPG IQTLAKALRE FADVQVVAPD RNRSGASNSL DATA SEQUENCE TLESSLRTFT FDNGDIAVQM GTPTDCVYLG VNALMRPRPD IVVSGINAGP DATA SEQUENCE NLGDDVIYSG TVAAAMEGRH LGFPALAVSL NGYQHYDTAA AVTCALLRGL DATA SEQUENCE SREPLRTGRI LNVNVPDLPL AQVKGIRVTR CGSRHPADKV IPQEDPRGNT DATA SEQUENCE LYWIGPPGDK YDAGPDTDFA AVDEGYVSVT PLHVDLTAHS AHDVVSDWLD DATA SEQUENCE SVGVGTQW 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.351 175.328 0.039 0.000 0.993 -4 H CA 0.000 56.060 56.048 0.021 0.000 1.023 -4 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 -3 G N 1.455 110.369 108.800 0.190 0.000 3.071 -3 G HA2 -0.126 3.834 3.960 0.000 0.000 0.620 -3 G HA3 -0.126 3.834 3.960 0.000 0.000 0.620 -3 G C 0.606 175.598 174.900 0.154 0.000 1.204 -3 G CA -0.137 45.053 45.100 0.150 0.000 1.200 -3 G HN 0.270 nan 8.290 nan 0.000 0.530 -2 M N 0.896 120.562 119.600 0.111 0.000 2.447 -2 M HA 0.302 4.782 4.480 0.000 0.000 0.264 -2 M C 1.608 177.949 176.300 0.068 0.000 1.095 -2 M CA 1.913 57.269 55.300 0.093 0.000 1.125 -2 M CB 0.445 33.079 32.600 0.055 0.000 1.389 -2 M HN 1.136 nan 8.290 nan 0.000 0.459 -1 A N -0.403 122.458 122.820 0.068 0.000 3.415 -1 A HA 0.359 4.679 4.320 0.000 0.000 0.244 -1 A C 0.581 178.203 177.584 0.065 0.000 0.988 -1 A CA -0.542 51.519 52.037 0.041 0.000 0.991 -1 A CB -0.323 18.689 19.000 0.020 0.000 1.240 -1 A HN 0.282 nan 8.150 nan 0.000 0.541 0 S N -0.587 115.177 115.700 0.106 0.000 2.582 0 S HA 0.588 5.058 4.470 0.000 0.000 0.234 0 S C 0.186 174.869 174.600 0.138 0.000 0.961 0 S CA -0.145 58.126 58.200 0.118 0.000 0.953 0 S CB -0.229 63.049 63.200 0.131 0.000 0.800 0 S HN 0.633 nan 8.310 nan 0.000 0.471 1 M N 1.208 120.881 119.600 0.122 0.000 2.414 1 M HA 0.402 4.882 4.480 0.000 0.000 0.287 1 M C -1.953 174.397 176.300 0.083 0.000 1.181 1 M CA -0.352 55.035 55.300 0.146 0.000 0.933 1 M CB 2.334 35.034 32.600 0.168 0.000 1.732 1 M HN 0.040 nan 8.290 nan 0.000 0.486 2 R N 2.314 122.871 120.500 0.094 0.000 2.310 2 R HA 0.688 5.028 4.340 0.000 0.000 0.324 2 R C -1.248 175.086 176.300 0.057 0.000 0.955 2 R CA -0.388 55.742 56.100 0.051 0.000 0.830 2 R CB 1.564 31.890 30.300 0.043 0.000 1.154 2 R HN 0.416 nan 8.270 nan 0.000 0.458 3 I N 4.170 124.752 120.570 0.020 0.000 2.389 3 I HA 0.202 4.372 4.170 0.000 0.000 0.288 3 I C -0.280 175.843 176.117 0.010 0.000 0.999 3 I CA -1.076 60.236 61.300 0.020 0.000 1.129 3 I CB 1.396 39.386 38.000 -0.017 0.000 1.288 3 I HN 0.475 nan 8.210 nan 0.000 0.444 4 L N 7.190 128.427 121.223 0.024 0.000 2.325 4 L HA 0.482 4.822 4.340 0.000 0.000 0.284 4 L C -0.536 176.343 176.870 0.015 0.000 1.089 4 L CA -0.247 54.605 54.840 0.019 0.000 0.836 4 L CB 0.598 42.673 42.059 0.026 0.000 1.184 4 L HN 0.681 nan 8.230 nan 0.000 0.444 5 L N 5.313 126.538 121.223 0.003 0.000 2.280 5 L HA 0.537 4.877 4.340 0.000 0.000 0.287 5 L C -0.099 176.772 176.870 0.002 0.000 1.023 5 L CA 0.567 55.406 54.840 -0.002 0.000 0.819 5 L CB 1.412 43.458 42.059 -0.021 0.000 1.212 5 L HN 0.768 nan 8.230 nan 0.000 0.420 6 S N 3.824 119.530 115.700 0.011 0.000 2.806 6 S HA 0.854 5.324 4.470 0.000 0.000 0.315 6 S C -0.677 173.930 174.600 0.011 0.000 1.127 6 S CA -0.364 57.844 58.200 0.014 0.000 0.918 6 S CB 1.187 64.404 63.200 0.029 0.000 1.240 6 S HN 0.985 nan 8.310 nan 0.000 0.552 7 N N 0.161 118.870 118.700 0.015 0.000 3.547 7 N HA 0.266 5.007 4.740 0.000 0.000 0.347 7 N C -0.662 174.865 175.510 0.028 0.000 1.533 7 N CA -0.198 52.863 53.050 0.019 0.000 0.848 7 N CB 0.387 38.877 38.487 0.006 0.000 2.112 7 N HN 0.551 nan 8.380 nan 0.000 0.527 8 D N -1.946 118.474 120.400 0.033 0.000 2.526 8 D HA 0.255 4.895 4.640 0.000 0.000 0.293 8 D C 0.090 176.415 176.300 0.042 0.000 1.081 8 D CA 0.142 54.168 54.000 0.044 0.000 0.924 8 D CB 0.365 41.198 40.800 0.054 0.000 1.498 8 D HN 0.413 nan 8.370 nan 0.000 0.497 9 D N 0.018 120.440 120.400 0.036 0.000 2.348 9 D HA 0.237 4.877 4.640 0.000 0.000 0.211 9 D C 0.805 177.121 176.300 0.026 0.000 0.998 9 D CA 1.131 55.154 54.000 0.039 0.000 0.873 9 D CB 0.917 41.742 40.800 0.043 0.000 0.925 9 D HN 0.349 nan 8.370 nan 0.000 0.524 10 G N 0.045 108.847 108.800 0.004 0.000 2.640 10 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 10 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 10 G C 0.550 175.387 174.900 -0.104 0.000 1.229 10 G CA -0.376 44.709 45.100 -0.025 0.000 0.796 10 G HN 0.012 nan 8.290 nan 0.000 0.654 11 V N 1.491 121.287 119.914 -0.197 0.000 2.363 11 V HA -0.261 3.859 4.120 0.000 0.000 0.254 11 V C 2.233 178.053 176.094 -0.456 0.000 1.074 11 V CA 2.982 65.067 62.300 -0.359 0.000 1.069 11 V CB -0.456 31.080 31.823 -0.479 0.000 0.659 11 V HN 0.808 nan 8.190 nan 0.000 0.455 12 H N -0.569 118.424 119.070 -0.128 0.000 2.539 12 H HA 0.420 4.976 4.556 0.000 0.000 0.269 12 H C 0.985 176.250 175.328 -0.105 0.000 0.980 12 H CA 0.423 56.388 56.048 -0.138 0.000 1.152 12 H CB -0.438 29.258 29.762 -0.111 0.000 1.407 12 H HN 0.548 nan 8.280 nan 0.000 0.564 13 A N 3.241 126.049 122.820 -0.019 0.000 2.498 13 A HA 0.116 4.436 4.320 0.000 0.000 0.239 13 A C -0.791 176.717 177.584 -0.126 0.000 1.068 13 A CA -0.997 51.015 52.037 -0.043 0.000 0.766 13 A CB 0.540 19.519 19.000 -0.036 0.000 1.003 13 A HN 0.068 nan 8.150 nan 0.000 0.497 14 P HA -0.162 nan 4.420 nan 0.000 0.216 14 P C 1.550 178.517 177.300 -0.555 0.000 1.150 14 P CA 1.946 64.857 63.100 -0.315 0.000 0.837 14 P CB -0.089 31.427 31.700 -0.307 0.000 0.786 15 G N 0.054 108.441 108.800 -0.688 0.000 2.432 15 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 15 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 15 G C 1.719 176.482 174.900 -0.229 0.000 1.135 15 G CA 0.677 45.409 45.100 -0.613 0.000 0.767 15 G HN 0.322 nan 8.290 nan 0.000 0.550 16 I N -0.630 119.841 120.570 -0.165 0.000 2.480 16 I HA 0.050 4.220 4.170 0.000 0.000 0.251 16 I C 2.668 178.720 176.117 -0.109 0.000 1.124 16 I CA 1.348 62.587 61.300 -0.100 0.000 1.444 16 I CB -0.088 37.864 38.000 -0.081 0.000 1.098 16 I HN 0.226 nan 8.210 nan 0.000 0.428 17 Q N 0.435 120.152 119.800 -0.138 0.000 2.083 17 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 17 Q C 2.483 178.422 176.000 -0.101 0.000 0.969 17 Q CA 2.403 58.137 55.803 -0.115 0.000 0.838 17 Q CB -1.265 27.406 28.738 -0.111 0.000 0.900 17 Q HN 0.779 nan 8.270 nan 0.000 0.436 18 T N 0.174 114.648 114.554 -0.133 0.000 2.746 18 T HA -0.139 4.211 4.350 0.000 0.000 0.267 18 T C 1.847 176.526 174.700 -0.036 0.000 1.039 18 T CA 1.033 63.086 62.100 -0.078 0.000 1.142 18 T CB -0.174 68.654 68.868 -0.066 0.000 0.866 18 T HN 0.122 nan 8.240 nan 0.000 0.444 19 L N 1.648 122.847 121.223 -0.040 0.000 2.083 19 L HA 0.254 4.594 4.340 0.000 0.000 0.209 19 L C 2.818 179.668 176.870 -0.033 0.000 1.083 19 L CA 1.880 56.714 54.840 -0.010 0.000 0.752 19 L CB -1.490 40.569 42.059 -0.000 0.000 0.899 19 L HN 0.412 nan 8.230 nan 0.000 0.433 20 A N -0.773 122.015 122.820 -0.054 0.000 1.902 20 A HA -0.252 4.068 4.320 0.000 0.000 0.217 20 A C 2.470 180.013 177.584 -0.067 0.000 1.181 20 A CA 1.892 53.889 52.037 -0.066 0.000 0.623 20 A CB -0.568 18.391 19.000 -0.068 0.000 0.818 20 A HN 0.487 nan 8.150 nan 0.000 0.443 21 K N -0.336 120.035 120.400 -0.049 0.000 2.057 21 K HA -0.070 4.250 4.320 0.000 0.000 0.206 21 K C 2.216 178.800 176.600 -0.027 0.000 1.050 21 K CA 1.116 57.381 56.287 -0.036 0.000 0.935 21 K CB -0.333 32.153 32.500 -0.023 0.000 0.715 21 K HN 0.362 nan 8.250 nan 0.000 0.439 22 A N 1.727 124.544 122.820 -0.005 0.000 1.851 22 A HA -0.175 4.145 4.320 0.000 0.000 0.216 22 A C 2.153 179.735 177.584 -0.003 0.000 1.195 22 A CA 1.628 53.689 52.037 0.040 0.000 0.622 22 A CB -0.899 18.146 19.000 0.076 0.000 0.831 22 A HN 0.330 nan 8.150 nan 0.000 0.444 23 L N -1.099 120.057 121.223 -0.110 0.000 2.079 23 L HA -0.208 4.132 4.340 0.000 0.000 0.210 23 L C 2.688 179.214 176.870 -0.572 0.000 1.081 23 L CA 1.445 56.024 54.840 -0.435 0.000 0.752 23 L CB -0.558 41.310 42.059 -0.319 0.000 0.896 23 L HN 0.365 nan 8.230 nan 0.000 0.433 24 R N -0.104 120.234 120.500 -0.269 0.000 2.293 24 R HA -0.126 4.214 4.340 0.000 0.000 0.219 24 R C 1.997 178.208 176.300 -0.149 0.000 1.091 24 R CA 0.553 56.532 56.100 -0.201 0.000 1.004 24 R CB -0.121 30.115 30.300 -0.107 0.000 0.865 24 R HN 0.425 nan 8.270 nan 0.000 0.469 25 E N 0.164 120.306 120.200 -0.097 0.000 2.106 25 E HA -0.169 4.181 4.350 0.000 0.000 0.192 25 E C 1.390 178.071 176.600 0.135 0.000 0.984 25 E CA 1.266 57.702 56.400 0.060 0.000 0.806 25 E CB -0.004 29.805 29.700 0.182 0.000 0.750 25 E HN 0.505 nan 8.360 nan 0.000 0.458 26 F N -2.022 117.933 119.950 0.009 0.000 2.746 26 F HA 0.646 5.173 4.527 0.000 0.000 0.320 26 F C 0.381 176.191 175.800 0.016 0.000 1.097 26 F CA -0.666 57.343 58.000 0.015 0.000 1.195 26 F CB 0.264 39.272 39.000 0.014 0.000 1.056 26 F HN -0.110 nan 8.300 nan 0.000 0.562 27 A N 0.191 122.751 122.820 -0.434 0.000 2.486 27 A HA 0.594 4.914 4.320 0.000 0.000 0.289 27 A C -1.657 175.830 177.584 -0.162 0.000 1.176 27 A CA -0.545 51.329 52.037 -0.273 0.000 0.757 27 A CB 0.964 19.719 19.000 -0.408 0.000 1.337 27 A HN 0.119 nan 8.150 nan 0.000 0.423 28 D N 0.610 120.957 120.400 -0.088 0.000 2.329 28 D HA 0.489 5.129 4.640 0.000 0.000 0.232 28 D C -1.320 174.943 176.300 -0.062 0.000 1.088 28 D CA 0.096 54.062 54.000 -0.056 0.000 0.835 28 D CB 1.229 42.018 40.800 -0.018 0.000 1.078 28 D HN 0.147 nan 8.370 nan 0.000 0.495 29 V N 3.976 123.849 119.914 -0.068 0.000 2.495 29 V HA 0.344 4.464 4.120 0.000 0.000 0.298 29 V C -0.379 175.693 176.094 -0.036 0.000 1.031 29 V CA -0.717 61.544 62.300 -0.065 0.000 0.871 29 V CB 1.737 33.502 31.823 -0.096 0.000 0.988 29 V HN 0.506 nan 8.190 nan 0.000 0.432 30 Q N 3.997 123.784 119.800 -0.021 0.000 2.327 30 Q HA 0.545 4.886 4.340 0.000 0.000 0.270 30 Q C -0.932 175.065 176.000 -0.004 0.000 1.022 30 Q CA -0.406 55.393 55.803 -0.007 0.000 0.773 30 Q CB 1.878 30.617 28.738 0.002 0.000 1.251 30 Q HN 0.745 nan 8.270 nan 0.000 0.457 31 V N 3.238 123.150 119.914 -0.004 0.000 2.546 31 V HA 0.810 4.930 4.120 0.000 0.000 0.284 31 V C -1.004 175.101 176.094 0.018 0.000 1.050 31 V CA -0.319 61.978 62.300 -0.006 0.000 0.981 31 V CB 1.441 33.243 31.823 -0.034 0.000 0.990 31 V HN 0.558 nan 8.190 nan 0.000 0.474 32 V N 6.166 126.094 119.914 0.023 0.000 2.439 32 V HA 0.845 4.965 4.120 0.000 0.000 0.277 32 V C 0.326 176.442 176.094 0.037 0.000 1.008 32 V CA 0.294 62.620 62.300 0.043 0.000 0.846 32 V CB 0.532 32.383 31.823 0.046 0.000 1.031 32 V HN 1.395 nan 8.190 nan 0.000 0.441 33 A N 6.220 129.060 122.820 0.035 0.000 2.435 33 A HA 1.083 5.403 4.320 0.000 0.000 0.296 33 A C -3.058 174.548 177.584 0.036 0.000 1.147 33 A CA -2.148 49.900 52.037 0.019 0.000 0.775 33 A CB 1.931 20.917 19.000 -0.024 0.000 1.340 33 A HN 0.528 nan 8.150 nan 0.000 0.427 34 P HA 0.099 nan 4.420 nan 0.000 0.269 34 P C -0.287 177.034 177.300 0.034 0.000 1.215 34 P CA 0.093 63.218 63.100 0.041 0.000 0.780 34 P CB 0.526 32.248 31.700 0.038 0.000 0.898 35 D N 2.140 122.576 120.400 0.060 0.000 2.347 35 D HA -0.076 4.564 4.640 0.000 0.000 0.215 35 D C 0.523 176.872 176.300 0.081 0.000 0.976 35 D CA 0.890 54.937 54.000 0.078 0.000 0.884 35 D CB 0.178 41.032 40.800 0.091 0.000 0.915 35 D HN 0.488 nan 8.370 nan 0.000 0.526 36 R N -1.358 119.180 120.500 0.063 0.000 2.810 36 R HA 0.317 4.657 4.340 0.000 0.000 0.266 36 R C -0.804 175.530 176.300 0.057 0.000 1.061 36 R CA -0.945 55.198 56.100 0.071 0.000 0.943 36 R CB 0.118 30.458 30.300 0.067 0.000 1.237 36 R HN -0.252 nan 8.270 nan 0.000 0.459 37 N N 1.006 119.742 118.700 0.060 0.000 2.416 37 N HA 0.025 4.765 4.740 0.000 0.000 0.271 37 N C -0.586 174.959 175.510 0.058 0.000 1.245 37 N CA 0.018 53.102 53.050 0.057 0.000 0.940 37 N CB 0.533 39.056 38.487 0.060 0.000 1.175 37 N HN 0.441 nan 8.380 nan 0.000 0.483 38 R N 1.670 122.203 120.500 0.054 0.000 2.609 38 R HA 0.147 4.487 4.340 0.000 0.000 0.326 38 R C -0.137 176.200 176.300 0.062 0.000 1.090 38 R CA -0.311 55.823 56.100 0.056 0.000 1.072 38 R CB -0.604 29.726 30.300 0.051 0.000 1.330 38 R HN 0.374 nan 8.270 nan 0.000 0.572 39 S N 0.357 116.096 115.700 0.065 0.000 2.575 39 S HA 0.236 4.706 4.470 0.000 0.000 0.295 39 S C 1.351 175.996 174.600 0.075 0.000 1.267 39 S CA 0.917 59.159 58.200 0.070 0.000 1.074 39 S CB 0.581 63.822 63.200 0.069 0.000 0.829 39 S HN 0.675 nan 8.310 nan 0.000 0.497 40 G N 1.629 110.480 108.800 0.085 0.000 2.163 40 G HA2 -0.150 3.811 3.960 0.000 0.000 0.213 40 G HA3 -0.150 3.811 3.960 0.000 0.000 0.213 40 G C 0.741 175.701 174.900 0.101 0.000 0.991 40 G CA 0.108 45.265 45.100 0.095 0.000 0.653 40 G HN 1.067 nan 8.290 nan 0.000 0.518 41 A N -0.170 122.701 122.820 0.086 0.000 2.067 41 A HA 0.468 4.788 4.320 0.000 0.000 0.219 41 A C 2.000 179.630 177.584 0.078 0.000 1.158 41 A CA 1.987 54.068 52.037 0.074 0.000 0.661 41 A CB -0.435 18.602 19.000 0.061 0.000 0.801 41 A HN 2.389 nan 8.150 nan 0.000 0.452 42 S N -0.590 115.166 115.700 0.094 0.000 3.144 42 S HA -0.280 4.190 4.470 0.000 0.000 0.629 42 S C 0.472 175.099 174.600 0.045 0.000 2.962 42 S CA 1.155 59.397 58.200 0.071 0.000 3.700 42 S CB -1.511 61.731 63.200 0.071 0.000 0.286 42 S HN 0.720 nan 8.310 nan 0.000 1.464 43 N N 1.425 120.141 118.700 0.027 0.000 2.441 43 N HA 0.138 4.878 4.740 0.000 0.000 0.225 43 N C -0.305 175.217 175.510 0.019 0.000 1.208 43 N CA 0.224 53.287 53.050 0.022 0.000 0.847 43 N CB -0.188 38.307 38.487 0.013 0.000 1.121 43 N HN 0.392 nan 8.380 nan 0.000 0.479 44 S N 1.216 116.931 115.700 0.026 0.000 2.593 44 S HA 0.001 4.471 4.470 0.000 0.000 0.300 44 S C -0.087 174.517 174.600 0.007 0.000 1.267 44 S CA 0.212 58.424 58.200 0.020 0.000 1.065 44 S CB 0.249 63.467 63.200 0.030 0.000 0.807 44 S HN 0.228 nan 8.310 nan 0.000 0.499 45 L N 4.043 125.260 121.223 -0.009 0.000 2.401 45 L HA 0.460 4.800 4.340 0.000 0.000 0.266 45 L C -0.194 176.658 176.870 -0.031 0.000 0.991 45 L CA -0.099 54.721 54.840 -0.034 0.000 0.818 45 L CB 2.105 44.126 42.059 -0.062 0.000 1.321 45 L HN 0.548 nan 8.230 nan 0.000 0.413 46 T N 5.819 120.352 114.554 -0.035 0.000 2.727 46 T HA 0.423 4.773 4.350 0.000 0.000 0.298 46 T C 1.162 175.837 174.700 -0.042 0.000 0.942 46 T CA -0.069 62.016 62.100 -0.026 0.000 0.997 46 T CB 0.222 69.085 68.868 -0.009 0.000 0.917 46 T HN 0.496 nan 8.240 nan 0.000 0.487 47 L N 1.499 122.701 121.223 -0.034 0.000 2.717 47 L HA 0.303 4.643 4.340 0.000 0.000 0.239 47 L C 2.113 178.970 176.870 -0.022 0.000 1.086 47 L CA 0.000 54.818 54.840 -0.038 0.000 0.897 47 L CB 0.088 42.123 42.059 -0.040 0.000 1.214 47 L HN 0.349 nan 8.230 nan 0.000 0.508 48 E N 0.636 120.827 120.200 -0.014 0.000 2.318 48 E HA 0.121 4.471 4.350 0.000 0.000 0.193 48 E C 0.304 176.902 176.600 -0.004 0.000 0.998 48 E CA 0.287 56.683 56.400 -0.008 0.000 0.859 48 E CB 0.429 30.126 29.700 -0.005 0.000 0.812 48 E HN 0.355 nan 8.360 nan 0.000 0.492 49 S N -0.672 115.026 115.700 -0.003 0.000 2.627 49 S HA 0.482 4.952 4.470 0.000 0.000 0.283 49 S C -0.203 174.400 174.600 0.005 0.000 1.127 49 S CA -0.957 57.245 58.200 0.003 0.000 0.863 49 S CB 1.878 65.081 63.200 0.006 0.000 1.121 49 S HN 0.077 nan 8.310 nan 0.000 0.479 50 S N 1.185 116.891 115.700 0.010 0.000 2.617 50 S HA 0.614 5.084 4.470 0.000 0.000 0.269 50 S C -0.436 174.177 174.600 0.022 0.000 1.292 50 S CA -0.729 57.481 58.200 0.017 0.000 1.010 50 S CB -0.034 63.177 63.200 0.018 0.000 0.944 50 S HN 0.500 nan 8.310 nan 0.000 0.536 51 L N 2.240 123.481 121.223 0.030 0.000 2.322 51 L HA 0.556 4.896 4.340 0.000 0.000 0.279 51 L C 0.626 177.520 176.870 0.041 0.000 1.036 51 L CA -0.291 54.572 54.840 0.037 0.000 0.807 51 L CB 1.361 43.448 42.059 0.046 0.000 1.226 51 L HN 0.976 nan 8.230 nan 0.000 0.433 52 R N 0.981 121.508 120.500 0.045 0.000 2.732 52 R HA 0.747 5.087 4.340 0.000 0.000 0.278 52 R C -0.657 175.683 176.300 0.066 0.000 0.976 52 R CA -0.407 55.722 56.100 0.049 0.000 0.963 52 R CB 1.863 32.191 30.300 0.046 0.000 1.150 52 R HN 0.710 nan 8.270 nan 0.000 0.478 53 T N -0.456 114.135 114.554 0.063 0.000 2.950 53 T HA 0.567 4.917 4.350 0.000 0.000 0.288 53 T C -0.738 174.026 174.700 0.106 0.000 1.035 53 T CA -0.670 61.478 62.100 0.080 0.000 1.028 53 T CB 1.286 70.184 68.868 0.049 0.000 1.109 53 T HN 0.502 nan 8.240 nan 0.000 0.514 54 F N 0.441 120.360 119.950 -0.052 0.000 2.556 54 F HA 0.583 5.110 4.527 0.000 0.000 0.314 54 F C -0.717 174.979 175.800 -0.173 0.000 1.106 54 F CA -0.433 57.476 58.000 -0.152 0.000 0.911 54 F CB 2.349 41.201 39.000 -0.247 0.000 1.190 54 F HN 0.723 nan 8.300 nan 0.000 0.448 55 T N 6.326 120.427 114.554 -0.755 0.000 2.786 55 T HA 0.458 4.808 4.350 0.000 0.000 0.283 55 T C -0.467 173.975 174.700 -0.430 0.000 0.992 55 T CA -0.188 61.694 62.100 -0.363 0.000 0.954 55 T CB 0.387 69.096 68.868 -0.266 0.000 0.934 55 T HN 0.298 nan 8.240 nan 0.000 0.440 56 F N 1.108 121.085 119.950 0.044 0.000 2.368 56 F HA 0.253 4.780 4.527 0.000 0.000 0.308 56 F C 1.773 177.600 175.800 0.045 0.000 1.198 56 F CA -0.645 57.440 58.000 0.142 0.000 1.130 56 F CB 0.505 39.619 39.000 0.190 0.000 1.300 56 F HN 0.456 nan 8.300 nan 0.000 0.537 57 D N 0.068 120.643 120.400 0.291 0.000 2.178 57 D HA -0.151 4.489 4.640 0.000 0.000 0.201 57 D C 1.601 177.970 176.300 0.114 0.000 0.980 57 D CA 1.223 55.311 54.000 0.147 0.000 0.842 57 D CB -0.466 40.416 40.800 0.137 0.000 0.948 57 D HN 0.442 nan 8.370 nan 0.000 0.472 58 N N -0.366 118.416 118.700 0.136 0.000 2.461 58 N HA 0.037 4.777 4.740 0.000 0.000 0.188 58 N C 1.326 176.879 175.510 0.071 0.000 1.134 58 N CA 1.006 54.103 53.050 0.078 0.000 0.878 58 N CB 0.267 38.784 38.487 0.051 0.000 0.972 58 N HN 0.155 nan 8.380 nan 0.000 0.456 59 G N -0.609 108.253 108.800 0.103 0.000 2.195 59 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 59 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 59 G C -0.572 174.389 174.900 0.102 0.000 0.984 59 G CA 0.124 45.270 45.100 0.076 0.000 0.633 59 G HN 0.469 nan 8.290 nan 0.000 0.525 60 D N 0.529 121.012 120.400 0.138 0.000 2.472 60 D HA 0.415 5.055 4.640 0.000 0.000 0.237 60 D C 0.641 177.114 176.300 0.289 0.000 1.141 60 D CA 0.381 54.464 54.000 0.138 0.000 0.875 60 D CB 1.112 41.916 40.800 0.006 0.000 1.192 60 D HN 0.256 nan 8.370 nan 0.000 0.450 61 I N 1.014 121.700 120.570 0.194 0.000 2.441 61 I HA 0.660 4.830 4.170 0.000 0.000 0.295 61 I C 0.474 176.728 176.117 0.228 0.000 0.994 61 I CA -0.998 60.423 61.300 0.203 0.000 1.144 61 I CB 1.048 39.107 38.000 0.100 0.000 1.314 61 I HN 0.592 nan 8.210 nan 0.000 0.445 62 A N 4.214 127.216 122.820 0.302 0.000 2.350 62 A HA 0.844 5.164 4.320 0.000 0.000 0.324 62 A C -0.683 177.003 177.584 0.170 0.000 1.118 62 A CA -0.568 51.614 52.037 0.241 0.000 0.783 62 A CB 1.407 20.619 19.000 0.353 0.000 1.236 62 A HN 0.750 nan 8.150 nan 0.000 0.457 63 V N 2.729 122.714 119.914 0.118 0.000 2.385 63 V HA 0.183 4.303 4.120 0.000 0.000 0.269 63 V C 0.313 176.459 176.094 0.087 0.000 1.043 63 V CA -0.431 61.926 62.300 0.096 0.000 0.906 63 V CB 0.896 32.767 31.823 0.079 0.000 0.995 63 V HN 0.955 nan 8.190 nan 0.000 0.467 64 Q N 4.449 124.301 119.800 0.086 0.000 2.242 64 Q HA 0.204 4.544 4.340 0.000 0.000 0.284 64 Q C 0.637 176.668 176.000 0.051 0.000 1.130 64 Q CA 0.602 56.445 55.803 0.066 0.000 0.940 64 Q CB 0.006 28.782 28.738 0.064 0.000 1.146 64 Q HN 0.668 nan 8.270 nan 0.000 0.388 65 M N 0.925 120.552 119.600 0.046 0.000 2.856 65 M HA -0.219 4.261 4.480 0.000 0.000 0.189 65 M C 0.275 176.600 176.300 0.041 0.000 0.612 65 M CA 1.087 56.411 55.300 0.039 0.000 0.673 65 M CB -1.276 31.343 32.600 0.030 0.000 2.440 65 M HN 0.671 nan 8.290 nan 0.000 0.437 66 G N 0.765 109.595 108.800 0.049 0.000 2.442 66 G HA2 0.440 4.400 3.960 0.000 0.000 0.249 66 G HA3 0.440 4.400 3.960 0.000 0.000 0.249 66 G C 0.451 175.379 174.900 0.046 0.000 1.263 66 G CA 0.115 45.245 45.100 0.049 0.000 0.846 66 G HN 0.549 nan 8.290 nan 0.000 0.555 67 T N 0.678 115.258 114.554 0.042 0.000 2.849 67 T HA 0.385 4.735 4.350 0.000 0.000 0.284 67 T C -1.538 173.192 174.700 0.050 0.000 1.004 67 T CA -1.394 60.731 62.100 0.043 0.000 1.021 67 T CB 1.949 70.838 68.868 0.035 0.000 1.013 67 T HN 0.173 nan 8.240 nan 0.000 0.527 68 P HA -0.062 nan 4.420 nan 0.000 0.215 68 P C 1.689 179.027 177.300 0.063 0.000 1.153 68 P CA 1.169 64.301 63.100 0.053 0.000 0.853 68 P CB -0.326 31.404 31.700 0.050 0.000 0.788 69 T N -0.376 114.215 114.554 0.061 0.000 2.699 69 T HA -0.176 4.174 4.350 0.000 0.000 0.268 69 T C 1.318 176.079 174.700 0.102 0.000 1.036 69 T CA 1.794 63.940 62.100 0.077 0.000 1.147 69 T CB -1.109 67.791 68.868 0.053 0.000 0.862 69 T HN 0.148 nan 8.240 nan 0.000 0.446 70 D N 0.585 121.029 120.400 0.073 0.000 2.092 70 D HA -0.089 4.551 4.640 0.000 0.000 0.193 70 D C 2.422 178.798 176.300 0.127 0.000 0.994 70 D CA 0.943 54.994 54.000 0.086 0.000 0.828 70 D CB -0.741 40.092 40.800 0.055 0.000 0.963 70 D HN 0.385 nan 8.370 nan 0.000 0.450 71 C N 0.327 119.685 119.300 0.097 0.000 2.388 71 C HA -0.130 4.330 4.460 0.000 0.000 0.277 71 C C 2.993 178.040 174.990 0.096 0.000 1.210 71 C CA 0.519 59.590 59.018 0.088 0.000 1.743 71 C CB -0.982 26.799 27.740 0.067 0.000 2.047 71 C HN 0.182 nan 8.230 nan 0.000 0.458 72 V N -0.723 119.251 119.914 0.100 0.000 2.427 72 V HA -0.231 3.889 4.120 0.000 0.000 0.248 72 V C 2.027 178.186 176.094 0.109 0.000 1.051 72 V CA 2.176 64.529 62.300 0.089 0.000 1.048 72 V CB -0.971 30.902 31.823 0.084 0.000 0.666 72 V HN 0.610 nan 8.190 nan 0.000 0.456 73 Y N 0.484 120.808 120.300 0.040 0.000 2.145 73 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 73 Y C 2.272 178.193 175.900 0.035 0.000 1.145 73 Y CA 1.733 59.858 58.100 0.042 0.000 1.148 73 Y CB -0.118 38.366 38.460 0.040 0.000 0.981 73 Y HN 0.111 nan 8.280 nan 0.000 0.507 74 L N -0.862 120.496 121.223 0.225 0.000 2.093 74 L HA -0.161 4.179 4.340 0.000 0.000 0.208 74 L C 2.655 179.544 176.870 0.030 0.000 1.085 74 L CA 1.239 56.153 54.840 0.123 0.000 0.755 74 L CB -1.230 40.908 42.059 0.132 0.000 0.904 74 L HN 0.411 nan 8.230 nan 0.000 0.435 75 G N -0.459 108.361 108.800 0.034 0.000 2.402 75 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 75 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 75 G C 1.583 176.474 174.900 -0.015 0.000 1.162 75 G CA 0.772 45.882 45.100 0.016 0.000 0.777 75 G HN 0.182 nan 8.290 nan 0.000 0.539 76 V N 1.326 121.215 119.914 -0.042 0.000 2.453 76 V HA -0.078 4.042 4.120 0.000 0.000 0.247 76 V C 2.095 178.125 176.094 -0.107 0.000 1.048 76 V CA 1.611 63.871 62.300 -0.066 0.000 1.049 76 V CB -0.240 31.538 31.823 -0.075 0.000 0.672 76 V HN 0.337 nan 8.190 nan 0.000 0.457 77 N N -0.936 117.660 118.700 -0.173 0.000 2.254 77 N HA 0.269 5.009 4.740 0.000 0.000 0.190 77 N C 1.073 176.524 175.510 -0.098 0.000 1.107 77 N CA 1.038 53.971 53.050 -0.195 0.000 0.869 77 N CB 1.454 39.691 38.487 -0.417 0.000 0.983 77 N HN 0.481 nan 8.380 nan 0.000 0.487 78 A N -0.493 122.294 122.820 -0.054 0.000 1.757 78 A HA 0.308 4.628 4.320 0.000 0.000 0.205 78 A C 1.721 179.300 177.584 -0.009 0.000 1.791 78 A CA -0.130 51.896 52.037 -0.018 0.000 1.282 78 A CB -0.025 18.981 19.000 0.010 0.000 1.297 78 A HN 0.014 nan 8.150 nan 0.000 0.422 79 L N -0.067 121.155 121.223 -0.003 0.000 2.084 79 L HA 0.209 4.549 4.340 0.000 0.000 0.202 79 L C 0.954 177.824 176.870 -0.001 0.000 1.074 79 L CA 0.576 55.418 54.840 0.004 0.000 0.757 79 L CB -0.346 41.723 42.059 0.017 0.000 0.918 79 L HN 0.307 nan 8.230 nan 0.000 0.444 80 M N 0.768 120.367 119.600 -0.002 0.000 2.219 80 M HA 0.146 4.626 4.480 0.000 0.000 0.353 80 M C 0.001 176.297 176.300 -0.006 0.000 1.304 80 M CA 0.596 55.895 55.300 -0.002 0.000 1.115 80 M CB 0.779 33.379 32.600 0.000 0.000 1.664 80 M HN 0.078 nan 8.290 nan 0.000 0.459 81 R N 4.187 124.684 120.500 -0.005 0.000 2.532 81 R HA 0.558 4.898 4.340 0.000 0.000 0.297 81 R C -2.622 173.677 176.300 -0.002 0.000 0.984 81 R CA -1.469 54.628 56.100 -0.005 0.000 0.884 81 R CB 1.471 31.767 30.300 -0.007 0.000 1.182 81 R HN 0.403 nan 8.270 nan 0.000 0.442 82 P HA 0.153 nan 4.420 nan 0.000 0.271 82 P C -0.768 176.531 177.300 -0.001 0.000 1.218 82 P CA -0.364 62.735 63.100 -0.001 0.000 0.780 82 P CB 0.553 32.254 31.700 0.002 0.000 0.901 83 R N 2.964 123.460 120.500 -0.006 0.000 2.619 83 R HA 0.042 4.382 4.340 0.000 0.000 0.268 83 R C -1.821 174.482 176.300 0.004 0.000 0.990 83 R CA -0.753 55.343 56.100 -0.007 0.000 1.092 83 R CB -0.644 29.646 30.300 -0.016 0.000 0.935 83 R HN 0.464 nan 8.270 nan 0.000 0.415 84 P HA -0.035 nan 4.420 nan 0.000 0.271 84 P C -0.500 176.824 177.300 0.040 0.000 1.218 84 P CA -0.095 63.024 63.100 0.032 0.000 0.780 84 P CB 0.676 32.398 31.700 0.035 0.000 0.901 85 D N 0.260 120.706 120.400 0.076 0.000 2.277 85 D HA 0.023 4.663 4.640 0.000 0.000 0.208 85 D C 0.621 177.037 176.300 0.193 0.000 0.962 85 D CA 0.960 55.020 54.000 0.100 0.000 0.865 85 D CB 0.321 41.243 40.800 0.204 0.000 0.939 85 D HN 0.166 nan 8.370 nan 0.000 0.510 86 I N -0.059 120.625 120.570 0.190 0.000 2.908 86 I HA 0.264 4.434 4.170 0.000 0.000 0.300 86 I C -1.660 174.520 176.117 0.105 0.000 1.385 86 I CA -0.792 60.625 61.300 0.194 0.000 1.004 86 I CB 2.177 40.336 38.000 0.264 0.000 1.309 86 I HN -0.312 nan 8.210 nan 0.000 0.449 87 V N 5.569 125.534 119.914 0.085 0.000 2.398 87 V HA 0.628 4.748 4.120 0.000 0.000 0.286 87 V C -0.314 175.809 176.094 0.049 0.000 1.026 87 V CA -0.462 61.872 62.300 0.056 0.000 0.868 87 V CB 1.590 33.441 31.823 0.048 0.000 0.982 87 V HN 0.670 nan 8.190 nan 0.000 0.443 88 V N 3.715 123.651 119.914 0.037 0.000 2.448 88 V HA 0.447 4.567 4.120 0.000 0.000 0.295 88 V C 0.131 176.240 176.094 0.026 0.000 1.025 88 V CA -0.346 61.972 62.300 0.031 0.000 0.859 88 V CB 1.953 33.791 31.823 0.026 0.000 0.988 88 V HN 0.839 nan 8.190 nan 0.000 0.431 89 S N 3.902 119.619 115.700 0.029 0.000 2.422 89 S HA 0.624 5.094 4.470 0.000 0.000 0.308 89 S C 0.549 175.167 174.600 0.031 0.000 1.097 89 S CA -0.157 58.060 58.200 0.029 0.000 1.099 89 S CB 0.594 63.813 63.200 0.032 0.000 0.976 89 S HN 1.076 nan 8.310 nan 0.000 0.471 90 G N 2.710 111.524 108.800 0.024 0.000 2.699 90 G HA2 0.282 4.242 3.960 0.000 0.000 0.246 90 G HA3 0.282 4.242 3.960 0.000 0.000 0.246 90 G C 0.131 175.054 174.900 0.039 0.000 1.219 90 G CA -0.546 44.563 45.100 0.016 0.000 0.866 90 G HN 0.762 nan 8.290 nan 0.000 0.572 91 I N 1.866 122.466 120.570 0.049 0.000 2.578 91 I HA 0.003 4.173 4.170 0.000 0.000 0.286 91 I C 1.098 177.310 176.117 0.159 0.000 1.126 91 I CA -1.213 60.160 61.300 0.122 0.000 1.380 91 I CB -0.642 37.486 38.000 0.213 0.000 1.408 91 I HN 0.666 nan 8.210 nan 0.000 0.532 92 N N 3.932 122.714 118.700 0.137 0.000 2.479 92 N HA 0.189 4.929 4.740 0.000 0.000 0.257 92 N C 0.223 175.854 175.510 0.202 0.000 1.232 92 N CA -0.053 53.081 53.050 0.141 0.000 0.920 92 N CB 1.168 39.714 38.487 0.098 0.000 1.105 92 N HN 0.834 nan 8.380 nan 0.000 0.444 93 A N 2.131 125.068 122.820 0.196 0.000 2.666 93 A HA 0.557 4.877 4.320 0.000 0.000 0.312 93 A C 0.612 178.275 177.584 0.131 0.000 1.471 93 A CA 0.338 52.498 52.037 0.206 0.000 1.134 93 A CB -0.809 18.320 19.000 0.216 0.000 1.129 93 A HN 0.959 nan 8.150 nan 0.000 0.539 94 G N 2.548 111.412 108.800 0.106 0.000 2.406 94 G HA2 0.184 4.144 3.960 0.000 0.000 0.680 94 G HA3 0.184 4.144 3.960 0.000 0.000 0.680 94 G C -3.551 171.396 174.900 0.078 0.000 1.338 94 G CA -0.870 44.284 45.100 0.090 0.000 0.941 94 G HN 0.462 nan 8.290 nan 0.000 0.633 95 P HA 0.362 nan 4.420 nan 0.000 0.274 95 P C -0.369 176.968 177.300 0.062 0.000 1.246 95 P CA -0.376 62.764 63.100 0.067 0.000 0.795 95 P CB 0.501 32.259 31.700 0.095 0.000 1.006 96 N N 0.536 119.256 118.700 0.033 0.000 2.664 96 N HA 0.396 5.136 4.740 0.000 0.000 0.257 96 N C -1.175 174.312 175.510 -0.039 0.000 1.108 96 N CA -0.274 52.793 53.050 0.029 0.000 0.822 96 N CB 0.261 38.769 38.487 0.035 0.000 1.199 96 N HN 0.210 nan 8.380 nan 0.000 0.529 97 L N 0.350 121.528 121.223 -0.074 0.000 2.323 97 L HA 0.799 5.139 4.340 0.000 0.000 0.265 97 L C 1.376 178.061 176.870 -0.309 0.000 1.012 97 L CA -0.761 53.876 54.840 -0.338 0.000 0.820 97 L CB 1.531 43.166 42.059 -0.706 0.000 1.334 97 L HN 0.570 nan 8.230 nan 0.000 0.427 98 G N 1.362 109.903 108.800 -0.433 0.000 2.629 98 G HA2 -0.366 3.594 3.960 0.000 0.000 0.313 98 G HA3 -0.366 3.594 3.960 0.000 0.000 0.313 98 G C 0.387 175.291 174.900 0.006 0.000 1.217 98 G CA 0.605 45.626 45.100 -0.131 0.000 0.994 98 G HN 0.851 nan 8.290 nan 0.000 0.549 99 D N 1.307 121.780 120.400 0.121 0.000 2.355 99 D HA 0.103 4.743 4.640 0.000 0.000 0.218 99 D C 1.444 177.842 176.300 0.162 0.000 1.004 99 D CA 1.154 55.218 54.000 0.108 0.000 0.880 99 D CB -0.434 40.445 40.800 0.131 0.000 0.911 99 D HN 0.414 nan 8.370 nan 0.000 0.528 100 D N 1.239 121.762 120.400 0.205 0.000 2.172 100 D HA -0.183 4.457 4.640 0.000 0.000 0.196 100 D C 2.423 178.810 176.300 0.145 0.000 0.999 100 D CA 1.724 55.869 54.000 0.242 0.000 0.856 100 D CB -0.441 40.453 40.800 0.157 0.000 0.934 100 D HN 0.363 nan 8.370 nan 0.000 0.453 101 V N -0.602 119.335 119.914 0.039 0.000 2.439 101 V HA -0.279 3.841 4.120 0.000 0.000 0.253 101 V C 2.496 178.563 176.094 -0.045 0.000 1.074 101 V CA 1.387 63.681 62.300 -0.009 0.000 1.076 101 V CB -1.055 30.738 31.823 -0.049 0.000 0.664 101 V HN 0.136 nan 8.190 nan 0.000 0.461 102 I N -0.469 120.019 120.570 -0.137 0.000 2.546 102 I HA -0.037 4.133 4.170 0.000 0.000 0.255 102 I C 2.218 178.116 176.117 -0.365 0.000 1.163 102 I CA 1.175 62.285 61.300 -0.317 0.000 1.457 102 I CB -1.172 36.520 38.000 -0.515 0.000 1.092 102 I HN 0.604 nan 8.210 nan 0.000 0.434 103 Y N -0.752 119.562 120.300 0.024 0.000 2.458 103 Y HA 0.338 4.888 4.550 0.000 0.000 0.254 103 Y C 1.743 177.661 175.900 0.031 0.000 1.120 103 Y CA 0.096 58.214 58.100 0.029 0.000 1.282 103 Y CB -0.122 38.360 38.460 0.037 0.000 1.109 103 Y HN 0.127 nan 8.280 nan 0.000 0.526 104 S N 0.873 116.667 115.700 0.157 0.000 2.455 104 S HA 0.253 4.723 4.470 0.000 0.000 0.278 104 S C 1.580 176.227 174.600 0.078 0.000 1.216 104 S CA 0.124 58.392 58.200 0.113 0.000 1.055 104 S CB 0.636 63.888 63.200 0.086 0.000 0.939 104 S HN 0.571 nan 8.310 nan 0.000 0.494 105 G N 3.548 112.395 108.800 0.079 0.000 2.469 105 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 105 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 105 G C 1.536 176.468 174.900 0.053 0.000 1.150 105 G CA 1.447 46.585 45.100 0.063 0.000 0.763 105 G HN 0.780 nan 8.290 nan 0.000 0.561 106 T N -0.321 114.266 114.554 0.054 0.000 2.821 106 T HA -0.079 4.271 4.350 0.000 0.000 0.267 106 T C 2.402 177.125 174.700 0.038 0.000 1.046 106 T CA 1.795 63.923 62.100 0.047 0.000 1.139 106 T CB -0.239 68.659 68.868 0.051 0.000 0.871 106 T HN 0.027 nan 8.240 nan 0.000 0.454 107 V N 1.971 121.906 119.914 0.035 0.000 2.358 107 V HA 0.019 4.139 4.120 0.000 0.000 0.246 107 V C 3.228 179.335 176.094 0.021 0.000 1.047 107 V CA 1.582 63.895 62.300 0.021 0.000 1.035 107 V CB -1.465 30.364 31.823 0.010 0.000 0.658 107 V HN 0.663 nan 8.190 nan 0.000 0.452 108 A N 0.252 123.089 122.820 0.028 0.000 1.908 108 A HA -0.190 4.130 4.320 0.000 0.000 0.218 108 A C 2.449 180.057 177.584 0.039 0.000 1.181 108 A CA 2.272 54.328 52.037 0.031 0.000 0.627 108 A CB -0.824 18.198 19.000 0.036 0.000 0.818 108 A HN 0.580 nan 8.150 nan 0.000 0.445 109 A N -0.148 122.698 122.820 0.043 0.000 1.883 109 A HA 0.098 4.419 4.320 0.000 0.000 0.217 109 A C 2.543 180.151 177.584 0.041 0.000 1.186 109 A CA 2.384 54.450 52.037 0.047 0.000 0.624 109 A CB -1.119 17.908 19.000 0.044 0.000 0.822 109 A HN 1.125 nan 8.150 nan 0.000 0.444 110 A N -0.884 121.954 122.820 0.031 0.000 1.877 110 A HA -0.139 4.181 4.320 0.000 0.000 0.216 110 A C 2.265 179.857 177.584 0.013 0.000 1.186 110 A CA 1.910 53.961 52.037 0.023 0.000 0.620 110 A CB -0.553 18.458 19.000 0.018 0.000 0.822 110 A HN 0.514 nan 8.150 nan 0.000 0.443 111 M N -1.145 118.461 119.600 0.010 0.000 2.202 111 M HA -0.173 4.307 4.480 0.000 0.000 0.262 111 M C 1.890 178.188 176.300 -0.005 0.000 1.063 111 M CA 1.583 56.880 55.300 -0.004 0.000 1.097 111 M CB -0.142 32.461 32.600 0.004 0.000 1.382 111 M HN 0.336 nan 8.290 nan 0.000 0.413 112 E N -0.247 119.974 120.200 0.034 0.000 2.409 112 E HA -0.046 4.304 4.350 0.000 0.000 0.198 112 E C 1.639 178.271 176.600 0.053 0.000 1.024 112 E CA 0.912 57.355 56.400 0.073 0.000 0.861 112 E CB -0.321 29.447 29.700 0.114 0.000 0.788 112 E HN 0.477 nan 8.360 nan 0.000 0.521 113 G N 0.145 108.955 108.800 0.017 0.000 3.088 113 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 113 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 113 G C 1.265 176.149 174.900 -0.027 0.000 1.159 113 G CA 0.122 45.233 45.100 0.017 0.000 0.760 113 G HN 0.298 nan 8.290 nan 0.000 0.550 114 R N -0.072 120.355 120.500 -0.123 0.000 2.355 114 R HA -0.037 4.303 4.340 0.000 0.000 0.219 114 R C 0.798 176.922 176.300 -0.294 0.000 1.107 114 R CA 1.075 57.049 56.100 -0.209 0.000 1.021 114 R CB -0.502 29.634 30.300 -0.274 0.000 0.852 114 R HN 0.362 nan 8.270 nan 0.000 0.475 115 H N -0.021 119.065 119.070 0.025 0.000 2.542 115 H HA 0.271 4.827 4.556 0.000 0.000 0.283 115 H C 0.396 175.721 175.328 -0.004 0.000 1.059 115 H CA -0.250 55.804 56.048 0.010 0.000 1.162 115 H CB 0.243 30.007 29.762 0.004 0.000 1.539 115 H HN 0.130 nan 8.280 nan 0.000 0.543 116 L N -0.780 120.486 121.223 0.072 0.000 2.472 116 L HA 0.310 4.650 4.340 0.000 0.000 0.256 116 L C 1.960 178.820 176.870 -0.016 0.000 1.111 116 L CA -0.268 54.591 54.840 0.032 0.000 0.800 116 L CB 0.558 42.641 42.059 0.039 0.000 1.286 116 L HN 0.081 nan 8.230 nan 0.000 0.479 117 G N -0.447 108.290 108.800 -0.105 0.000 2.443 117 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 117 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 117 G C 0.122 174.854 174.900 -0.280 0.000 1.131 117 G CA 0.544 45.486 45.100 -0.263 0.000 0.775 117 G HN 0.170 nan 8.290 nan 0.000 0.547 118 F N 0.111 120.073 119.950 0.020 0.000 2.561 118 F HA 0.514 5.041 4.527 0.000 0.000 0.321 118 F C -2.222 173.586 175.800 0.013 0.000 1.065 118 F CA -3.177 54.834 58.000 0.019 0.000 0.934 118 F CB 1.963 40.978 39.000 0.026 0.000 1.215 118 F HN -0.243 nan 8.300 nan 0.000 0.471 119 P HA 0.279 nan 4.420 nan 0.000 0.271 119 P C -0.990 176.368 177.300 0.098 0.000 1.216 119 P CA -0.366 62.805 63.100 0.119 0.000 0.776 119 P CB 0.521 32.271 31.700 0.083 0.000 0.881 120 A N 3.869 126.726 122.820 0.062 0.000 2.407 120 A HA 0.423 4.743 4.320 0.000 0.000 0.248 120 A C -0.159 177.446 177.584 0.035 0.000 1.082 120 A CA -0.200 51.867 52.037 0.050 0.000 0.785 120 A CB -0.406 18.612 19.000 0.031 0.000 1.020 120 A HN 0.527 nan 8.150 nan 0.000 0.489 121 L N 1.385 122.628 121.223 0.033 0.000 2.329 121 L HA 0.670 5.010 4.340 0.000 0.000 0.279 121 L C 0.351 177.235 176.870 0.024 0.000 1.014 121 L CA -0.552 54.302 54.840 0.023 0.000 0.814 121 L CB 1.868 43.940 42.059 0.021 0.000 1.257 121 L HN 0.733 nan 8.230 nan 0.000 0.424 122 A N 3.332 126.163 122.820 0.019 0.000 2.288 122 A HA 0.800 5.120 4.320 0.000 0.000 0.320 122 A C -0.603 176.995 177.584 0.024 0.000 1.217 122 A CA -0.492 51.558 52.037 0.022 0.000 0.840 122 A CB 1.190 20.200 19.000 0.016 0.000 1.179 122 A HN 0.432 nan 8.150 nan 0.000 0.504 123 V N 1.900 121.836 119.914 0.035 0.000 2.531 123 V HA 0.666 4.786 4.120 0.000 0.000 0.301 123 V C -0.066 176.062 176.094 0.057 0.000 1.034 123 V CA -0.439 61.886 62.300 0.042 0.000 0.865 123 V CB 1.692 33.544 31.823 0.049 0.000 0.995 123 V HN 0.859 nan 8.190 nan 0.000 0.424 124 S N 4.373 120.105 115.700 0.052 0.000 2.571 124 S HA 0.689 5.159 4.470 0.000 0.000 0.284 124 S C -0.945 173.686 174.600 0.051 0.000 1.128 124 S CA -0.471 57.766 58.200 0.061 0.000 0.970 124 S CB 1.897 65.126 63.200 0.047 0.000 1.039 124 S HN 0.692 nan 8.310 nan 0.000 0.485 125 L N 3.238 124.494 121.223 0.054 0.000 2.282 125 L HA 0.562 4.902 4.340 0.000 0.000 0.288 125 L C 0.205 177.077 176.870 0.005 0.000 1.033 125 L CA -0.288 54.553 54.840 0.002 0.000 0.807 125 L CB 0.752 42.763 42.059 -0.081 0.000 1.209 125 L HN 0.619 nan 8.230 nan 0.000 0.423 126 N N 3.994 122.697 118.700 0.005 0.000 3.167 126 N HA 0.440 5.180 4.740 0.000 0.000 0.318 126 N C 0.001 175.529 175.510 0.030 0.000 1.268 126 N CA 0.974 54.043 53.050 0.031 0.000 1.197 126 N CB -0.356 38.152 38.487 0.034 0.000 1.464 126 N HN 0.945 nan 8.380 nan 0.000 0.555 127 G N 0.415 109.240 108.800 0.043 0.000 2.302 127 G HA2 -0.030 3.930 3.960 0.000 0.000 0.264 127 G HA3 -0.030 3.930 3.960 0.000 0.000 0.264 127 G C -0.641 174.278 174.900 0.032 0.000 1.335 127 G CA -0.087 45.064 45.100 0.084 0.000 0.982 127 G HN 0.379 nan 8.290 nan 0.000 0.473 128 Y N -3.331 116.870 120.300 -0.166 0.000 2.795 128 Y HA 0.534 5.084 4.550 0.000 0.000 0.274 128 Y C 2.005 177.695 175.900 -0.350 0.000 1.035 128 Y CA 1.010 58.964 58.100 -0.244 0.000 1.252 128 Y CB 0.094 38.512 38.460 -0.070 0.000 1.399 128 Y HN 0.402 nan 8.280 nan 0.000 0.579 129 Q N -0.259 118.931 119.800 -1.016 0.000 2.204 129 Q HA 0.124 4.464 4.340 0.000 0.000 0.198 129 Q C 0.615 176.190 176.000 -0.707 0.000 0.946 129 Q CA 1.518 56.806 55.803 -0.857 0.000 0.859 129 Q CB -0.166 28.044 28.738 -0.881 0.000 0.946 129 Q HN 0.697 nan 8.270 nan 0.000 0.474 130 H N -0.830 117.987 119.070 -0.421 0.000 2.502 130 H HA 0.200 4.756 4.556 0.000 0.000 0.268 130 H C 0.266 175.491 175.328 -0.171 0.000 1.177 130 H CA -0.474 55.436 56.048 -0.230 0.000 0.961 130 H CB 0.055 29.712 29.762 -0.175 0.000 1.737 130 H HN 0.342 nan 8.280 nan 0.000 0.569 131 Y N 1.977 122.282 120.300 0.008 0.000 2.150 131 Y HA -0.420 4.130 4.550 0.000 0.000 0.264 131 Y C 2.372 178.292 175.900 0.033 0.000 1.278 131 Y CA 2.161 60.272 58.100 0.018 0.000 1.089 131 Y CB -0.489 37.971 38.460 0.000 0.000 0.903 131 Y HN 0.482 nan 8.280 nan 0.000 0.513 132 D N -1.455 119.057 120.400 0.187 0.000 2.117 132 D HA -0.182 4.458 4.640 0.000 0.000 0.197 132 D C 2.151 178.515 176.300 0.107 0.000 0.987 132 D CA 2.054 56.131 54.000 0.129 0.000 0.829 132 D CB -1.428 39.437 40.800 0.107 0.000 0.961 132 D HN 0.448 nan 8.370 nan 0.000 0.460 133 T N -0.274 114.343 114.554 0.105 0.000 2.708 133 T HA -0.050 4.300 4.350 0.000 0.000 0.266 133 T C 2.134 176.862 174.700 0.047 0.000 1.037 133 T CA 2.371 64.502 62.100 0.052 0.000 1.146 133 T CB -0.681 68.183 68.868 -0.007 0.000 0.865 133 T HN 0.221 nan 8.240 nan 0.000 0.435 134 A N 1.262 124.121 122.820 0.064 0.000 1.986 134 A HA 0.165 4.485 4.320 0.000 0.000 0.220 134 A C 2.776 180.409 177.584 0.081 0.000 1.171 134 A CA 2.234 54.314 52.037 0.071 0.000 0.640 134 A CB -1.370 17.689 19.000 0.098 0.000 0.811 134 A HN 0.835 nan 8.150 nan 0.000 0.451 135 A N -0.403 122.475 122.820 0.096 0.000 1.898 135 A HA 0.241 4.561 4.320 0.000 0.000 0.216 135 A C 2.491 180.122 177.584 0.079 0.000 1.181 135 A CA 1.851 53.942 52.037 0.090 0.000 0.620 135 A CB -0.912 18.143 19.000 0.092 0.000 0.819 135 A HN 1.015 nan 8.150 nan 0.000 0.442 136 A N -0.514 122.342 122.820 0.061 0.000 1.873 136 A HA 0.030 4.350 4.320 0.000 0.000 0.215 136 A C 2.224 179.823 177.584 0.026 0.000 1.186 136 A CA 1.667 53.728 52.037 0.041 0.000 0.616 136 A CB -0.981 18.034 19.000 0.025 0.000 0.823 136 A HN 0.346 nan 8.150 nan 0.000 0.442 137 V N -0.041 119.888 119.914 0.025 0.000 2.255 137 V HA -0.274 3.846 4.120 0.000 0.000 0.247 137 V C 2.793 178.900 176.094 0.021 0.000 1.051 137 V CA 2.631 64.940 62.300 0.016 0.000 1.018 137 V CB -1.283 30.550 31.823 0.017 0.000 0.641 137 V HN 0.627 nan 8.190 nan 0.000 0.445 138 T N -1.193 113.386 114.554 0.042 0.000 2.720 138 T HA -0.245 4.105 4.350 0.000 0.000 0.268 138 T C 1.951 176.690 174.700 0.065 0.000 1.037 138 T CA 1.902 64.034 62.100 0.052 0.000 1.144 138 T CB -0.565 68.344 68.868 0.069 0.000 0.864 138 T HN 0.546 nan 8.240 nan 0.000 0.444 139 C N 1.649 121.002 119.300 0.088 0.000 2.413 139 C HA -0.001 4.459 4.460 0.000 0.000 0.276 139 C C 3.218 178.156 174.990 -0.087 0.000 1.236 139 C CA 0.377 59.436 59.018 0.069 0.000 1.735 139 C CB -1.510 26.291 27.740 0.101 0.000 2.031 139 C HN 0.669 nan 8.230 nan 0.000 0.474 140 A N 0.407 123.189 122.820 -0.062 0.000 1.873 140 A HA -0.164 4.156 4.320 0.000 0.000 0.218 140 A C 1.975 179.506 177.584 -0.088 0.000 1.193 140 A CA 1.736 53.723 52.037 -0.084 0.000 0.629 140 A CB -0.731 18.240 19.000 -0.049 0.000 0.826 140 A HN 0.437 nan 8.150 nan 0.000 0.447 141 L N -0.747 120.444 121.223 -0.054 0.000 2.013 141 L HA -0.183 4.157 4.340 0.000 0.000 0.212 141 L C 2.461 179.273 176.870 -0.096 0.000 1.073 141 L CA 1.456 56.262 54.840 -0.057 0.000 0.753 141 L CB -1.288 40.755 42.059 -0.027 0.000 0.890 141 L HN 0.269 nan 8.230 nan 0.000 0.432 142 L N -0.986 120.188 121.223 -0.083 0.000 2.056 142 L HA -0.138 4.202 4.340 0.000 0.000 0.207 142 L C 2.690 179.436 176.870 -0.207 0.000 1.078 142 L CA 1.418 56.193 54.840 -0.109 0.000 0.749 142 L CB -1.208 40.914 42.059 0.104 0.000 0.901 142 L HN 0.303 nan 8.230 nan 0.000 0.433 143 R N -0.542 119.789 120.500 -0.282 0.000 2.091 143 R HA -0.150 4.190 4.340 0.000 0.000 0.238 143 R C 2.212 178.404 176.300 -0.179 0.000 1.136 143 R CA 1.350 57.278 56.100 -0.287 0.000 0.959 143 R CB -0.699 29.416 30.300 -0.309 0.000 0.856 143 R HN 0.476 nan 8.270 nan 0.000 0.437 144 G N 1.202 109.914 108.800 -0.146 0.000 2.440 144 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 144 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 144 G C 1.293 176.126 174.900 -0.111 0.000 1.154 144 G CA 0.283 45.321 45.100 -0.104 0.000 0.767 144 G HN 0.083 nan 8.290 nan 0.000 0.552 145 L N 1.937 123.054 121.223 -0.177 0.000 2.079 145 L HA -0.087 4.253 4.340 0.000 0.000 0.210 145 L C 3.173 179.908 176.870 -0.225 0.000 1.081 145 L CA 2.186 56.866 54.840 -0.267 0.000 0.752 145 L CB -0.968 40.749 42.059 -0.570 0.000 0.896 145 L HN 0.463 nan 8.230 nan 0.000 0.433 146 S N -1.763 113.816 115.700 -0.201 0.000 2.496 146 S HA -0.066 4.404 4.470 0.000 0.000 0.224 146 S C 2.026 176.623 174.600 -0.005 0.000 0.996 146 S CA 0.147 58.309 58.200 -0.065 0.000 0.927 146 S CB -0.099 63.074 63.200 -0.044 0.000 0.774 146 S HN 0.375 nan 8.310 nan 0.000 0.524 147 R N 1.021 121.501 120.500 -0.034 0.000 2.062 147 R HA 0.297 4.637 4.340 0.000 0.000 0.226 147 R C 0.890 177.198 176.300 0.013 0.000 1.125 147 R CA 1.098 57.187 56.100 -0.017 0.000 0.966 147 R CB 0.055 30.335 30.300 -0.034 0.000 0.861 147 R HN 0.500 nan 8.270 nan 0.000 0.433 148 E N 0.776 120.987 120.200 0.018 0.000 2.291 148 E HA 0.252 4.602 4.350 0.000 0.000 0.276 148 E C -2.637 174.008 176.600 0.074 0.000 0.896 148 E CA -2.391 54.035 56.400 0.042 0.000 0.774 148 E CB 2.134 31.846 29.700 0.020 0.000 1.227 148 E HN -0.119 nan 8.360 nan 0.000 0.413 149 P HA 0.083 nan 4.420 nan 0.000 0.272 149 P C -0.591 176.776 177.300 0.112 0.000 1.223 149 P CA -0.588 62.623 63.100 0.185 0.000 0.784 149 P CB 0.783 32.576 31.700 0.154 0.000 0.923 150 L N 2.243 123.541 121.223 0.124 0.000 2.276 150 L HA 0.438 4.778 4.340 0.000 0.000 0.286 150 L C 1.739 178.648 176.870 0.065 0.000 1.061 150 L CA 0.149 55.035 54.840 0.076 0.000 0.807 150 L CB 0.492 42.593 42.059 0.069 0.000 1.177 150 L HN 0.503 nan 8.230 nan 0.000 0.429 151 R N 2.847 123.373 120.500 0.043 0.000 2.119 151 R HA 0.170 4.510 4.340 0.000 0.000 0.222 151 R C 0.722 177.040 176.300 0.029 0.000 1.088 151 R CA 1.488 57.607 56.100 0.033 0.000 0.984 151 R CB -1.382 28.932 30.300 0.023 0.000 0.884 151 R HN 0.817 nan 8.270 nan 0.000 0.447 152 T N -4.327 110.244 114.554 0.029 0.000 2.916 152 T HA 0.599 4.949 4.350 0.000 0.000 0.305 152 T C 0.015 174.734 174.700 0.032 0.000 1.119 152 T CA -0.441 61.676 62.100 0.028 0.000 1.008 152 T CB 1.748 70.629 68.868 0.022 0.000 1.129 152 T HN 1.572 nan 8.240 nan 0.000 0.480 153 G N 1.281 110.102 108.800 0.035 0.000 3.435 153 G HA2 0.005 3.965 3.960 0.000 0.000 0.683 153 G HA3 0.005 3.965 3.960 0.000 0.000 0.683 153 G C -0.138 174.784 174.900 0.036 0.000 1.189 153 G CA -0.850 44.271 45.100 0.035 0.000 1.069 153 G HN 0.813 nan 8.290 nan 0.000 0.508 154 R N -0.030 120.489 120.500 0.031 0.000 2.365 154 R HA 0.371 4.711 4.340 0.000 0.000 0.223 154 R C 0.590 176.898 176.300 0.012 0.000 0.899 154 R CA 0.523 56.636 56.100 0.021 0.000 1.059 154 R CB 0.942 31.242 30.300 0.001 0.000 1.086 154 R HN 0.476 nan 8.270 nan 0.000 0.522 155 I N 1.430 122.007 120.570 0.011 0.000 2.607 155 I HA 0.385 4.555 4.170 0.000 0.000 0.290 155 I C -0.772 175.346 176.117 0.001 0.000 1.129 155 I CA -0.910 60.392 61.300 0.004 0.000 1.042 155 I CB 2.213 40.208 38.000 -0.009 0.000 1.242 155 I HN 0.011 nan 8.210 nan 0.000 0.421 156 L N 3.707 124.932 121.223 0.004 0.000 2.325 156 L HA 0.570 4.910 4.340 0.000 0.000 0.281 156 L C -0.297 176.568 176.870 -0.008 0.000 1.004 156 L CA -0.580 54.258 54.840 -0.003 0.000 0.823 156 L CB 1.755 43.815 42.059 0.002 0.000 1.236 156 L HN 0.628 nan 8.230 nan 0.000 0.415 157 N N 2.518 121.206 118.700 -0.020 0.000 2.457 157 N HA 0.403 5.144 4.740 0.000 0.000 0.250 157 N C -1.200 174.297 175.510 -0.021 0.000 0.982 157 N CA -0.251 52.786 53.050 -0.022 0.000 0.941 157 N CB 1.363 39.827 38.487 -0.038 0.000 1.120 157 N HN 0.246 nan 8.380 nan 0.000 0.505 158 V N 4.044 123.954 119.914 -0.007 0.000 2.417 158 V HA 0.433 4.553 4.120 0.000 0.000 0.291 158 V C -0.179 175.916 176.094 0.003 0.000 1.024 158 V CA -0.893 61.406 62.300 -0.001 0.000 0.861 158 V CB 1.232 33.061 31.823 0.009 0.000 0.985 158 V HN 0.649 nan 8.190 nan 0.000 0.436 159 N N 3.143 121.842 118.700 -0.002 0.000 2.372 159 N HA 0.540 5.280 4.740 0.000 0.000 0.285 159 N C -1.220 174.299 175.510 0.014 0.000 1.008 159 N CA -0.349 52.704 53.050 0.004 0.000 0.880 159 N CB 2.653 41.133 38.487 -0.012 0.000 1.239 159 N HN 0.370 nan 8.380 nan 0.000 0.484 160 V N 3.953 123.877 119.914 0.016 0.000 2.370 160 V HA 0.339 4.459 4.120 0.000 0.000 0.283 160 V C -2.052 174.039 176.094 -0.004 0.000 1.023 160 V CA -1.894 60.411 62.300 0.009 0.000 0.857 160 V CB 1.534 33.364 31.823 0.011 0.000 0.985 160 V HN 0.512 nan 8.190 nan 0.000 0.443 161 P HA 0.015 nan 4.420 nan 0.000 0.266 161 P C -0.355 176.912 177.300 -0.055 0.000 1.195 161 P CA -0.058 63.026 63.100 -0.027 0.000 0.768 161 P CB 0.498 32.170 31.700 -0.046 0.000 0.838 162 D N 3.042 123.412 120.400 -0.051 0.000 2.545 162 D HA 0.208 4.848 4.640 0.000 0.000 0.227 162 D C -0.529 175.713 176.300 -0.096 0.000 1.150 162 D CA 0.443 54.409 54.000 -0.056 0.000 1.046 162 D CB -0.899 39.857 40.800 -0.073 0.000 1.098 162 D HN 0.216 nan 8.370 nan 0.000 0.502 163 L N 2.140 123.207 121.223 -0.260 0.000 2.376 163 L HA 0.498 4.838 4.340 0.000 0.000 0.258 163 L C -2.319 174.040 176.870 -0.852 0.000 1.013 163 L CA -2.418 52.127 54.840 -0.490 0.000 0.822 163 L CB 2.503 44.403 42.059 -0.264 0.000 1.388 163 L HN -0.029 nan 8.230 nan 0.000 0.413 164 P HA 0.025 nan 4.420 nan 0.000 0.269 164 P C 0.512 177.653 177.300 -0.264 0.000 1.209 164 P CA -0.358 62.423 63.100 -0.532 0.000 0.776 164 P CB 0.675 32.216 31.700 -0.264 0.000 0.876 165 L N 3.929 125.064 121.223 -0.147 0.000 2.051 165 L HA -0.288 4.052 4.340 0.000 0.000 0.214 165 L C 2.160 178.974 176.870 -0.093 0.000 1.076 165 L CA 2.596 57.380 54.840 -0.093 0.000 0.758 165 L CB -1.570 40.463 42.059 -0.044 0.000 0.890 165 L HN 0.462 nan 8.230 nan 0.000 0.433 166 A N -1.594 121.174 122.820 -0.086 0.000 1.978 166 A HA -0.279 4.041 4.320 0.000 0.000 0.220 166 A C 2.240 179.767 177.584 -0.096 0.000 1.170 166 A CA 1.906 53.898 52.037 -0.076 0.000 0.636 166 A CB -0.548 18.415 19.000 -0.061 0.000 0.810 166 A HN 0.662 nan 8.150 nan 0.000 0.448 167 Q N -0.783 118.942 119.800 -0.125 0.000 2.451 167 Q HA 0.153 4.493 4.340 0.000 0.000 0.206 167 Q C -0.260 175.646 176.000 -0.156 0.000 0.947 167 Q CA -0.147 55.575 55.803 -0.134 0.000 0.937 167 Q CB 0.207 28.856 28.738 -0.149 0.000 1.025 167 Q HN 0.439 nan 8.270 nan 0.000 0.511 168 V N 1.286 121.109 119.914 -0.153 0.000 2.583 168 V HA 0.014 4.134 4.120 0.000 0.000 0.287 168 V C 0.810 176.786 176.094 -0.197 0.000 1.051 168 V CA 0.330 62.528 62.300 -0.170 0.000 1.010 168 V CB 1.503 33.253 31.823 -0.121 0.000 0.988 168 V HN 0.204 nan 8.190 nan 0.000 0.478 169 K N 2.471 122.665 120.400 -0.342 0.000 2.284 169 K HA 0.391 4.711 4.320 0.000 0.000 0.198 169 K C 0.907 177.380 176.600 -0.211 0.000 1.048 169 K CA 0.770 56.802 56.287 -0.425 0.000 0.987 169 K CB 0.474 32.447 32.500 -0.877 0.000 0.800 169 K HN 0.964 nan 8.250 nan 0.000 0.486 170 G N 0.361 109.116 108.800 -0.074 0.000 2.491 170 G HA2 0.122 4.082 3.960 0.000 0.000 0.183 170 G HA3 0.122 4.082 3.960 0.000 0.000 0.183 170 G C -1.901 173.151 174.900 0.253 0.000 1.221 170 G CA -0.492 44.697 45.100 0.148 0.000 0.996 170 G HN -0.038 nan 8.290 nan 0.000 0.474 171 I N 0.895 121.606 120.570 0.235 0.000 2.647 171 I HA 0.882 5.052 4.170 0.000 0.000 0.295 171 I C -0.970 175.177 176.117 0.050 0.000 1.078 171 I CA -0.912 60.472 61.300 0.140 0.000 1.048 171 I CB 1.703 39.740 38.000 0.061 0.000 1.239 171 I HN 0.704 nan 8.210 nan 0.000 0.421 172 R N 4.586 125.077 120.500 -0.015 0.000 2.561 172 R HA 0.609 4.949 4.340 0.000 0.000 0.297 172 R C -1.332 174.931 176.300 -0.063 0.000 0.969 172 R CA -0.699 55.335 56.100 -0.110 0.000 0.879 172 R CB 2.175 32.338 30.300 -0.228 0.000 1.178 172 R HN 0.598 nan 8.270 nan 0.000 0.445 173 V N 3.402 123.280 119.914 -0.061 0.000 2.427 173 V HA 0.166 4.286 4.120 0.000 0.000 0.268 173 V C 0.755 176.817 176.094 -0.053 0.000 1.046 173 V CA -0.036 62.237 62.300 -0.045 0.000 0.970 173 V CB 0.822 32.624 31.823 -0.034 0.000 1.001 173 V HN 0.910 nan 8.190 nan 0.000 0.476 174 T N 3.139 117.663 114.554 -0.051 0.000 2.926 174 T HA 0.746 5.096 4.350 0.000 0.000 0.289 174 T C -0.336 174.333 174.700 -0.053 0.000 1.054 174 T CA -1.092 60.975 62.100 -0.056 0.000 1.015 174 T CB 2.048 70.878 68.868 -0.063 0.000 1.167 174 T HN 0.755 nan 8.240 nan 0.000 0.526 175 R N -0.592 119.878 120.500 -0.050 0.000 2.674 175 R HA 0.673 5.013 4.340 0.000 0.000 0.266 175 R C -0.782 175.475 176.300 -0.071 0.000 1.016 175 R CA -0.846 55.224 56.100 -0.050 0.000 1.062 175 R CB 0.392 30.674 30.300 -0.030 0.000 1.142 175 R HN 0.668 nan 8.270 nan 0.000 0.517 176 C N 2.394 121.648 119.300 -0.078 0.000 2.648 176 C HA 0.295 4.755 4.460 0.000 0.000 0.419 176 C C 1.415 176.378 174.990 -0.045 0.000 1.352 176 C CA 0.261 59.219 59.018 -0.100 0.000 1.816 176 C CB -0.048 27.641 27.740 -0.085 0.000 2.598 176 C HN 0.887 nan 8.230 nan 0.000 0.598 177 G N 2.793 111.561 108.800 -0.054 0.000 2.494 177 G HA2 0.635 4.595 3.960 0.000 0.000 0.270 177 G HA3 0.635 4.595 3.960 0.000 0.000 0.270 177 G C -0.393 174.657 174.900 0.249 0.000 1.423 177 G CA 0.090 45.291 45.100 0.169 0.000 1.055 177 G HN 0.987 nan 8.290 nan 0.000 0.536 178 S N -2.122 113.821 115.700 0.404 0.000 2.570 178 S HA 0.696 5.166 4.470 0.000 0.000 0.270 178 S C -0.838 173.958 174.600 0.327 0.000 1.149 178 S CA -1.023 57.374 58.200 0.329 0.000 0.837 178 S CB 2.254 65.585 63.200 0.220 0.000 1.124 178 S HN 0.695 nan 8.310 nan 0.000 0.465 179 R N -0.070 120.571 120.500 0.237 0.000 2.758 179 R HA 0.529 4.869 4.340 0.000 0.000 0.265 179 R C -0.646 175.671 176.300 0.029 0.000 1.016 179 R CA -0.872 55.314 56.100 0.144 0.000 1.040 179 R CB 0.571 30.977 30.300 0.176 0.000 1.152 179 R HN 0.707 nan 8.270 nan 0.000 0.503 180 H N 1.556 120.643 119.070 0.028 0.000 2.836 180 H HA 0.041 4.597 4.556 0.000 0.000 0.368 180 H C -1.772 173.543 175.328 -0.023 0.000 1.164 180 H CA -0.305 55.712 56.048 -0.053 0.000 1.425 180 H CB 0.199 29.932 29.762 -0.048 0.000 1.414 180 H HN 0.313 nan 8.280 nan 0.000 0.614 181 P HA 0.056 nan 4.420 nan 0.000 0.268 181 P C -1.056 176.275 177.300 0.052 0.000 1.208 181 P CA -0.264 62.868 63.100 0.053 0.000 0.777 181 P CB 0.524 32.240 31.700 0.028 0.000 0.875 182 A N 2.319 125.156 122.820 0.027 0.000 2.362 182 A HA 0.275 4.595 4.320 0.000 0.000 0.276 182 A C 0.948 178.532 177.584 0.001 0.000 1.153 182 A CA -0.304 51.737 52.037 0.007 0.000 0.813 182 A CB -0.063 18.922 19.000 -0.026 0.000 1.081 182 A HN 0.652 nan 8.150 nan 0.000 0.507 183 D N 1.305 121.705 120.400 -0.000 0.000 2.473 183 D HA 0.036 4.676 4.640 0.000 0.000 0.230 183 D C 0.032 176.333 176.300 0.001 0.000 1.097 183 D CA 0.101 54.099 54.000 -0.003 0.000 0.861 183 D CB -0.003 40.792 40.800 -0.008 0.000 1.114 183 D HN 0.208 nan 8.370 nan 0.000 0.500 184 K N 0.724 121.127 120.400 0.006 0.000 2.379 184 K HA 0.423 4.743 4.320 0.000 0.000 0.284 184 K C 0.043 176.668 176.600 0.041 0.000 1.044 184 K CA -0.425 55.874 56.287 0.019 0.000 0.974 184 K CB 1.296 33.805 32.500 0.015 0.000 0.962 184 K HN 0.311 nan 8.250 nan 0.000 0.474 185 V N 0.892 120.843 119.914 0.062 0.000 2.540 185 V HA 0.657 4.777 4.120 0.000 0.000 0.302 185 V C -0.338 175.852 176.094 0.160 0.000 1.035 185 V CA -0.738 61.632 62.300 0.117 0.000 0.873 185 V CB 1.875 33.760 31.823 0.104 0.000 0.992 185 V HN 0.626 nan 8.190 nan 0.000 0.428 186 I N 6.864 127.561 120.570 0.212 0.000 2.291 186 I HA 0.490 4.660 4.170 0.000 0.000 0.290 186 I C -1.947 174.342 176.117 0.287 0.000 1.050 186 I CA -1.976 59.449 61.300 0.208 0.000 1.245 186 I CB 0.308 38.394 38.000 0.144 0.000 1.405 186 I HN 0.805 nan 8.210 nan 0.000 0.478 187 P HA 0.296 nan 4.420 nan 0.000 0.275 187 P C -0.806 176.544 177.300 0.084 0.000 1.228 187 P CA -0.373 62.777 63.100 0.083 0.000 0.786 187 P CB 1.168 32.907 31.700 0.065 0.000 0.927 188 Q N 1.038 120.839 119.800 0.002 0.000 2.296 188 Q HA 0.157 4.497 4.340 0.000 0.000 0.254 188 Q C -0.828 175.146 176.000 -0.042 0.000 0.936 188 Q CA -0.457 55.376 55.803 0.051 0.000 0.834 188 Q CB 1.713 30.590 28.738 0.231 0.000 1.340 188 Q HN 0.398 nan 8.270 nan 0.000 0.428 189 E N 2.224 122.405 120.200 -0.031 0.000 2.392 189 E HA 0.021 4.371 4.350 0.000 0.000 0.264 189 E C -0.433 176.147 176.600 -0.033 0.000 1.024 189 E CA 0.237 56.608 56.400 -0.048 0.000 0.903 189 E CB 0.807 30.490 29.700 -0.028 0.000 0.963 189 E HN 0.599 nan 8.360 nan 0.000 0.432 190 D N 1.994 122.365 120.400 -0.049 0.000 2.423 190 D HA 0.134 4.774 4.640 0.000 0.000 0.255 190 D C -1.964 174.324 176.300 -0.022 0.000 1.174 190 D CA -1.954 52.026 54.000 -0.034 0.000 1.008 190 D CB 0.093 40.864 40.800 -0.048 0.000 1.101 190 D HN -0.020 nan 8.370 nan 0.000 0.516 191 P HA -0.065 nan 4.420 nan 0.000 0.221 191 P C 0.760 178.052 177.300 -0.013 0.000 1.145 191 P CA 1.158 64.252 63.100 -0.010 0.000 0.795 191 P CB 0.140 31.836 31.700 -0.008 0.000 0.775 192 R N -2.015 118.474 120.500 -0.018 0.000 2.317 192 R HA 0.320 4.660 4.340 0.000 0.000 0.208 192 R C 1.190 177.478 176.300 -0.020 0.000 0.914 192 R CA 0.630 56.719 56.100 -0.018 0.000 1.060 192 R CB -0.172 30.117 30.300 -0.018 0.000 1.015 192 R HN 0.137 nan 8.270 nan 0.000 0.498 193 G N 0.828 109.614 108.800 -0.024 0.000 2.141 193 G HA2 -0.226 3.734 3.960 0.000 0.000 0.231 193 G HA3 -0.226 3.734 3.960 0.000 0.000 0.231 193 G C -0.475 174.404 174.900 -0.036 0.000 0.984 193 G CA -0.535 44.550 45.100 -0.026 0.000 0.660 193 G HN 0.280 nan 8.290 nan 0.000 0.525 194 N N 1.197 119.868 118.700 -0.048 0.000 2.434 194 N HA 0.419 5.159 4.740 0.000 0.000 0.272 194 N C 0.275 175.718 175.510 -0.112 0.000 1.040 194 N CA 0.580 53.590 53.050 -0.066 0.000 0.956 194 N CB 1.585 40.036 38.487 -0.060 0.000 1.108 194 N HN 0.386 nan 8.380 nan 0.000 0.481 195 T N 2.049 116.512 114.554 -0.152 0.000 2.817 195 T HA 0.457 4.807 4.350 0.000 0.000 0.293 195 T C -0.025 174.375 174.700 -0.500 0.000 0.964 195 T CA -0.518 61.420 62.100 -0.270 0.000 1.085 195 T CB 0.194 68.922 68.868 -0.233 0.000 0.921 195 T HN 0.260 nan 8.240 nan 0.000 0.502 196 L N 3.646 124.561 121.223 -0.513 0.000 2.319 196 L HA 0.557 4.897 4.340 0.000 0.000 0.267 196 L C -1.057 175.402 176.870 -0.686 0.000 1.011 196 L CA -1.418 53.083 54.840 -0.565 0.000 0.818 196 L CB 1.884 43.727 42.059 -0.359 0.000 1.316 196 L HN 0.685 nan 8.230 nan 0.000 0.432 197 Y N -0.674 119.532 120.300 -0.157 0.000 2.335 197 Y HA 0.333 4.883 4.550 0.000 0.000 0.338 197 Y C -0.740 175.076 175.900 -0.139 0.000 0.977 197 Y CA -0.531 57.522 58.100 -0.077 0.000 1.114 197 Y CB 1.240 39.679 38.460 -0.036 0.000 1.182 197 Y HN 0.399 nan 8.280 nan 0.000 0.463 198 W N 3.068 124.436 121.300 0.114 0.000 2.390 198 W HA 0.599 5.259 4.660 0.000 0.000 0.312 198 W C -0.482 176.075 176.519 0.062 0.000 1.123 198 W CA -0.796 56.587 57.345 0.064 0.000 1.202 198 W CB 0.932 30.409 29.460 0.028 0.000 1.251 198 W HN 0.183 nan 8.180 nan 0.000 0.511 199 I N 3.466 124.207 120.570 0.285 0.000 2.683 199 I HA 0.258 4.428 4.170 0.000 0.000 0.286 199 I C 1.151 177.354 176.117 0.144 0.000 1.175 199 I CA -0.622 60.775 61.300 0.161 0.000 1.429 199 I CB -0.775 37.283 38.000 0.097 0.000 1.371 199 I HN 0.689 nan 8.210 nan 0.000 0.569 200 G N 5.506 114.354 108.800 0.079 0.000 2.563 200 G HA2 0.596 4.556 3.960 0.000 0.000 0.283 200 G HA3 0.596 4.556 3.960 0.000 0.000 0.283 200 G C -1.981 172.925 174.900 0.010 0.000 1.309 200 G CA -0.695 44.430 45.100 0.042 0.000 1.022 200 G HN 0.696 nan 8.290 nan 0.000 0.501 201 P HA 0.350 nan 4.420 nan 0.000 0.277 201 P C -2.599 174.695 177.300 -0.009 0.000 1.271 201 P CA -1.044 62.052 63.100 -0.006 0.000 0.795 201 P CB 0.156 31.854 31.700 -0.005 0.000 1.101 202 P HA 0.205 nan 4.420 nan 0.000 0.272 202 P C 0.468 177.788 177.300 0.033 0.000 1.230 202 P CA -0.012 63.095 63.100 0.012 0.000 0.788 202 P CB 0.049 31.782 31.700 0.056 0.000 0.949 203 G N 0.798 109.628 108.800 0.050 0.000 2.684 203 G HA2 0.099 4.059 3.960 0.000 0.000 0.255 203 G HA3 0.099 4.059 3.960 0.000 0.000 0.255 203 G C -0.439 174.499 174.900 0.063 0.000 1.219 203 G CA -0.456 44.682 45.100 0.063 0.000 0.901 203 G HN 0.412 nan 8.290 nan 0.000 0.548 204 D N 0.028 120.469 120.400 0.069 0.000 2.399 204 D HA 0.119 4.759 4.640 0.000 0.000 0.241 204 D C 0.532 176.859 176.300 0.044 0.000 1.133 204 D CA 0.381 54.406 54.000 0.042 0.000 0.890 204 D CB 0.788 41.603 40.800 0.025 0.000 1.201 204 D HN 0.203 nan 8.370 nan 0.000 0.432 205 K N 1.206 121.506 120.400 -0.166 0.000 2.524 205 K HA -0.114 4.206 4.320 0.000 0.000 0.279 205 K C 0.088 176.672 176.600 -0.026 0.000 0.993 205 K CA 0.391 56.437 56.287 -0.403 0.000 1.030 205 K CB 0.553 32.704 32.500 -0.582 0.000 0.891 205 K HN 0.447 nan 8.250 nan 0.000 0.488 206 Y N 1.500 121.694 120.300 -0.177 0.000 2.740 206 Y HA 0.095 4.645 4.550 0.000 0.000 0.257 206 Y C 0.199 176.048 175.900 -0.084 0.000 1.064 206 Y CA 0.240 58.247 58.100 -0.156 0.000 1.351 206 Y CB 0.346 38.599 38.460 -0.345 0.000 1.439 206 Y HN 0.614 nan 8.280 nan 0.000 0.488 207 D N 1.531 121.822 120.400 -0.181 0.000 2.524 207 D HA 0.391 5.031 4.640 0.000 0.000 0.222 207 D C -0.507 175.822 176.300 0.049 0.000 1.142 207 D CA 0.117 54.004 54.000 -0.189 0.000 0.973 207 D CB 0.340 41.113 40.800 -0.045 0.000 1.025 207 D HN 0.383 nan 8.370 nan 0.000 0.519 208 A N 2.982 125.796 122.820 -0.009 0.000 2.827 208 A HA 0.579 4.899 4.320 0.000 0.000 0.300 208 A C 1.022 178.638 177.584 0.053 0.000 1.237 208 A CA -0.310 51.791 52.037 0.107 0.000 0.964 208 A CB 0.018 19.018 19.000 -0.000 0.000 1.143 208 A HN 0.472 nan 8.150 nan 0.000 0.554 209 G N 0.199 109.008 108.800 0.016 0.000 2.699 209 G HA2 0.347 4.307 3.960 0.000 0.000 0.246 209 G HA3 0.347 4.307 3.960 0.000 0.000 0.246 209 G C -1.162 173.743 174.900 0.009 0.000 1.219 209 G CA -0.794 44.303 45.100 -0.004 0.000 0.866 209 G HN 0.168 nan 8.290 nan 0.000 0.572 210 P HA -0.120 nan 4.420 nan 0.000 0.217 210 P C 1.260 178.544 177.300 -0.025 0.000 1.148 210 P CA 1.217 64.309 63.100 -0.012 0.000 0.828 210 P CB 0.276 31.963 31.700 -0.020 0.000 0.783 211 D N -1.747 118.640 120.400 -0.022 0.000 2.348 211 D HA -0.042 4.598 4.640 0.000 0.000 0.216 211 D C 0.354 176.637 176.300 -0.028 0.000 0.970 211 D CA 0.796 54.778 54.000 -0.030 0.000 0.889 211 D CB -0.326 40.461 40.800 -0.021 0.000 0.912 211 D HN 0.078 nan 8.370 nan 0.000 0.524 212 T N 0.397 114.948 114.554 -0.006 0.000 2.922 212 T HA 0.046 4.396 4.350 0.000 0.000 0.285 212 T C 1.019 175.706 174.700 -0.022 0.000 1.005 212 T CA -0.567 61.537 62.100 0.006 0.000 1.061 212 T CB 1.505 70.424 68.868 0.084 0.000 1.007 212 T HN 0.116 nan 8.240 nan 0.000 0.502 213 D N 2.493 122.833 120.400 -0.100 0.000 2.104 213 D HA -0.174 4.466 4.640 0.000 0.000 0.194 213 D C 1.725 177.950 176.300 -0.126 0.000 0.994 213 D CA 1.618 55.523 54.000 -0.159 0.000 0.830 213 D CB -0.575 40.072 40.800 -0.255 0.000 0.959 213 D HN 0.518 nan 8.370 nan 0.000 0.452 214 F N 1.941 121.902 119.950 0.018 0.000 2.063 214 F HA -0.148 4.379 4.527 0.000 0.000 0.298 214 F C 2.984 178.799 175.800 0.026 0.000 1.109 214 F CA 1.447 59.462 58.000 0.025 0.000 1.212 214 F CB -1.224 37.790 39.000 0.024 0.000 0.973 214 F HN 0.121 nan 8.300 nan 0.000 0.480 215 A N -0.056 122.889 122.820 0.208 0.000 1.908 215 A HA -0.083 4.237 4.320 0.000 0.000 0.218 215 A C 2.432 180.083 177.584 0.112 0.000 1.181 215 A CA 1.993 54.106 52.037 0.126 0.000 0.627 215 A CB -1.404 17.641 19.000 0.075 0.000 0.818 215 A HN 0.353 nan 8.150 nan 0.000 0.445 216 A N -0.612 122.256 122.820 0.080 0.000 1.883 216 A HA -0.051 4.269 4.320 0.000 0.000 0.217 216 A C 2.244 179.937 177.584 0.182 0.000 1.186 216 A CA 2.037 54.137 52.037 0.105 0.000 0.624 216 A CB -0.917 18.108 19.000 0.041 0.000 0.822 216 A HN 0.440 nan 8.150 nan 0.000 0.444 217 V N 0.361 120.350 119.914 0.124 0.000 2.379 217 V HA -0.172 3.948 4.120 0.000 0.000 0.245 217 V C 2.014 178.168 176.094 0.100 0.000 1.044 217 V CA 2.026 64.388 62.300 0.104 0.000 1.036 217 V CB -0.838 31.037 31.823 0.087 0.000 0.664 217 V HN 0.458 nan 8.190 nan 0.000 0.453 218 D N 0.304 120.774 120.400 0.118 0.000 2.221 218 D HA -0.149 4.491 4.640 0.000 0.000 0.204 218 D C 1.821 178.168 176.300 0.078 0.000 0.982 218 D CA 1.102 55.158 54.000 0.093 0.000 0.857 218 D CB -0.106 40.751 40.800 0.095 0.000 0.934 218 D HN 0.552 nan 8.370 nan 0.000 0.475 219 E N -1.040 119.230 120.200 0.118 0.000 2.465 219 E HA 0.316 4.666 4.350 0.000 0.000 0.195 219 E C 0.910 177.528 176.600 0.030 0.000 1.028 219 E CA 0.083 56.556 56.400 0.122 0.000 0.899 219 E CB 0.662 30.500 29.700 0.229 0.000 1.032 219 E HN 0.214 nan 8.360 nan 0.000 0.468 220 G N 0.608 109.400 108.800 -0.014 0.000 2.157 220 G HA2 -0.285 3.675 3.960 0.000 0.000 0.239 220 G HA3 -0.285 3.675 3.960 0.000 0.000 0.239 220 G C -0.337 174.407 174.900 -0.260 0.000 0.982 220 G CA -0.235 44.770 45.100 -0.160 0.000 0.650 220 G HN 0.234 nan 8.290 nan 0.000 0.527 221 Y N -0.529 119.762 120.300 -0.014 0.000 2.419 221 Y HA 0.584 5.134 4.550 0.000 0.000 0.328 221 Y C 0.986 176.876 175.900 -0.017 0.000 1.162 221 Y CA -0.913 57.177 58.100 -0.016 0.000 1.174 221 Y CB 1.703 40.156 38.460 -0.012 0.000 1.228 221 Y HN 0.059 nan 8.280 nan 0.000 0.473 222 V N 1.939 121.951 119.914 0.163 0.000 2.614 222 V HA 0.160 4.280 4.120 0.000 0.000 0.291 222 V C 0.123 176.266 176.094 0.082 0.000 1.049 222 V CA -0.345 62.006 62.300 0.085 0.000 1.038 222 V CB 1.314 33.169 31.823 0.053 0.000 0.980 222 V HN 0.772 nan 8.190 nan 0.000 0.481 223 S N 4.159 119.882 115.700 0.039 0.000 2.462 223 S HA 0.636 5.106 4.470 0.000 0.000 0.294 223 S C -0.776 173.818 174.600 -0.010 0.000 1.144 223 S CA -0.535 57.668 58.200 0.004 0.000 1.088 223 S CB 1.369 64.557 63.200 -0.020 0.000 1.009 223 S HN 1.066 nan 8.310 nan 0.000 0.484 224 V N 4.056 123.958 119.914 -0.019 0.000 2.483 224 V HA 0.793 4.913 4.120 0.000 0.000 0.297 224 V C -0.768 175.307 176.094 -0.033 0.000 1.027 224 V CA -0.143 62.145 62.300 -0.022 0.000 0.855 224 V CB 1.612 33.428 31.823 -0.011 0.000 0.995 224 V HN 0.852 nan 8.190 nan 0.000 0.424 225 T N 9.002 123.532 114.554 -0.040 0.000 2.792 225 T HA 0.598 4.948 4.350 0.000 0.000 0.280 225 T C -2.947 171.727 174.700 -0.042 0.000 0.990 225 T CA -1.147 60.923 62.100 -0.050 0.000 0.960 225 T CB 1.914 70.739 68.868 -0.072 0.000 0.939 225 T HN 0.753 nan 8.240 nan 0.000 0.439 226 P HA 0.437 nan 4.420 nan 0.000 0.286 226 P C -1.016 176.250 177.300 -0.056 0.000 1.269 226 P CA -0.502 62.582 63.100 -0.026 0.000 0.787 226 P CB 0.790 32.487 31.700 -0.005 0.000 0.920 227 L N 4.299 125.486 121.223 -0.059 0.000 2.346 227 L HA 0.502 4.842 4.340 0.000 0.000 0.276 227 L C 0.787 177.618 176.870 -0.064 0.000 1.006 227 L CA -0.907 53.861 54.840 -0.121 0.000 0.817 227 L CB 1.475 43.476 42.059 -0.097 0.000 1.272 227 L HN 0.595 nan 8.230 nan 0.000 0.421 228 H N 0.324 119.391 119.070 -0.004 0.000 2.858 228 H HA 0.538 5.095 4.556 0.000 0.000 0.318 228 H C -0.437 174.890 175.328 -0.002 0.000 1.419 228 H CA -1.033 55.014 56.048 -0.001 0.000 1.373 228 H CB 1.531 31.301 29.762 0.013 0.000 1.915 228 H HN 0.115 nan 8.280 nan 0.000 0.704 229 V N 0.163 120.276 119.914 0.332 0.000 3.085 229 V HA 0.104 4.224 4.120 0.000 0.000 0.345 229 V C -0.400 175.818 176.094 0.207 0.000 1.397 229 V CA 0.138 62.551 62.300 0.189 0.000 1.165 229 V CB -0.252 31.625 31.823 0.091 0.000 1.153 229 V HN 0.784 nan 8.190 nan 0.000 0.495 230 D N 0.480 121.093 120.400 0.356 0.000 2.428 230 D HA 0.234 4.874 4.640 0.000 0.000 0.221 230 D C 1.093 177.490 176.300 0.160 0.000 1.123 230 D CA -0.178 53.894 54.000 0.121 0.000 0.869 230 D CB 1.206 41.950 40.800 -0.093 0.000 1.032 230 D HN 0.178 nan 8.370 nan 0.000 0.506 231 L N 2.249 123.511 121.223 0.065 0.000 2.456 231 L HA -0.018 4.322 4.340 0.000 0.000 0.224 231 L C 0.835 177.679 176.870 -0.044 0.000 1.148 231 L CA 0.592 55.444 54.840 0.019 0.000 0.825 231 L CB -0.411 41.644 42.059 -0.006 0.000 0.937 231 L HN 0.306 nan 8.230 nan 0.000 0.450 232 T N 1.605 116.087 114.554 -0.120 0.000 2.829 232 T HA 0.192 4.542 4.350 0.000 0.000 0.293 232 T C 0.650 175.126 174.700 -0.374 0.000 0.970 232 T CA -0.193 61.732 62.100 -0.292 0.000 1.168 232 T CB 0.974 69.534 68.868 -0.513 0.000 0.911 232 T HN 0.269 nan 8.240 nan 0.000 0.535 233 A N 3.882 126.574 122.820 -0.214 0.000 3.004 233 A HA 0.268 4.588 4.320 0.000 0.000 0.286 233 A C 1.020 178.547 177.584 -0.096 0.000 1.632 233 A CA -0.424 51.542 52.037 -0.118 0.000 1.339 233 A CB -0.647 18.324 19.000 -0.048 0.000 1.136 233 A HN 1.042 nan 8.150 nan 0.000 0.577 234 H N 1.231 120.334 119.070 0.054 0.000 2.357 234 H HA -0.209 4.347 4.556 0.000 0.000 0.296 234 H C 2.405 177.776 175.328 0.073 0.000 1.108 234 H CA 2.482 58.566 56.048 0.060 0.000 1.273 234 H CB 0.093 29.869 29.762 0.023 0.000 1.367 234 H HN 0.742 nan 8.280 nan 0.000 0.498 235 S N -0.060 115.739 115.700 0.164 0.000 2.603 235 S HA 0.105 4.575 4.470 0.000 0.000 0.229 235 S C 1.993 176.653 174.600 0.099 0.000 0.972 235 S CA 0.386 58.656 58.200 0.116 0.000 0.935 235 S CB 0.073 63.324 63.200 0.084 0.000 0.769 235 S HN 0.496 nan 8.310 nan 0.000 0.536 236 A N 0.865 123.739 122.820 0.089 0.000 2.238 236 A HA 0.108 4.428 4.320 0.000 0.000 0.210 236 A C 1.851 179.486 177.584 0.084 0.000 1.179 236 A CA 0.325 52.398 52.037 0.059 0.000 0.827 236 A CB -0.866 18.140 19.000 0.010 0.000 0.856 236 A HN 0.662 nan 8.150 nan 0.000 0.488 237 H N 1.289 120.384 119.070 0.042 0.000 2.252 237 H HA -0.191 4.365 4.556 0.000 0.000 0.292 237 H C 1.160 176.524 175.328 0.061 0.000 1.082 237 H CA 2.371 58.451 56.048 0.053 0.000 1.229 237 H CB -0.070 29.732 29.762 0.066 0.000 1.353 237 H HN 0.407 nan 8.280 nan 0.000 0.488 238 D N 0.035 120.581 120.400 0.243 0.000 2.123 238 D HA -0.119 4.521 4.640 0.000 0.000 0.196 238 D C 2.562 178.923 176.300 0.101 0.000 0.992 238 D CA 0.820 54.921 54.000 0.170 0.000 0.833 238 D CB -0.464 40.422 40.800 0.145 0.000 0.954 238 D HN 0.199 nan 8.370 nan 0.000 0.455 239 V N 0.516 120.482 119.914 0.087 0.000 2.261 239 V HA -0.203 3.917 4.120 0.000 0.000 0.246 239 V C 2.620 178.781 176.094 0.112 0.000 1.047 239 V CA 1.092 63.441 62.300 0.082 0.000 1.015 239 V CB -0.269 31.583 31.823 0.047 0.000 0.642 239 V HN 0.051 nan 8.190 nan 0.000 0.446 240 V N -0.887 119.069 119.914 0.070 0.000 2.343 240 V HA -0.247 3.873 4.120 0.000 0.000 0.247 240 V C 2.666 178.876 176.094 0.194 0.000 1.051 240 V CA 2.351 64.723 62.300 0.120 0.000 1.036 240 V CB -0.399 31.433 31.823 0.015 0.000 0.654 240 V HN 0.608 nan 8.190 nan 0.000 0.451 241 S N -0.251 115.478 115.700 0.047 0.000 2.353 241 S HA -0.242 4.228 4.470 0.000 0.000 0.222 241 S C 1.771 176.415 174.600 0.074 0.000 1.035 241 S CA 1.992 60.207 58.200 0.026 0.000 1.025 241 S CB -0.461 62.719 63.200 -0.034 0.000 0.902 241 S HN 0.667 nan 8.310 nan 0.000 0.440 242 D N -0.164 120.294 120.400 0.096 0.000 2.182 242 D HA -0.109 4.531 4.640 0.000 0.000 0.201 242 D C 1.334 177.697 176.300 0.106 0.000 0.986 242 D CA 0.953 55.005 54.000 0.087 0.000 0.847 242 D CB -0.442 40.413 40.800 0.092 0.000 0.942 242 D HN 0.689 nan 8.370 nan 0.000 0.467 243 W N 1.379 122.674 121.300 -0.009 0.000 2.353 243 W HA -0.197 4.463 4.660 0.000 0.000 0.319 243 W C 1.771 178.283 176.519 -0.010 0.000 1.207 243 W CA 0.767 58.106 57.345 -0.008 0.000 1.291 243 W CB -0.587 28.865 29.460 -0.013 0.000 1.159 243 W HN -0.144 nan 8.180 nan 0.000 0.478 244 L N 1.631 122.690 121.223 -0.272 0.000 2.011 244 L HA -0.357 3.983 4.340 0.000 0.000 0.225 244 L C 2.170 178.825 176.870 -0.358 0.000 1.084 244 L CA 2.612 57.177 54.840 -0.458 0.000 0.791 244 L CB -1.743 40.239 42.059 -0.128 0.000 0.898 244 L HN 0.121 nan 8.230 nan 0.000 0.440 245 D N -1.798 118.494 120.400 -0.179 0.000 2.117 245 D HA -0.137 4.503 4.640 0.000 0.000 0.198 245 D C 2.361 178.574 176.300 -0.145 0.000 0.982 245 D CA 1.381 55.308 54.000 -0.122 0.000 0.828 245 D CB -0.218 40.556 40.800 -0.043 0.000 0.967 245 D HN 0.266 nan 8.370 nan 0.000 0.464 246 S N 0.312 115.920 115.700 -0.154 0.000 2.365 246 S HA -0.149 4.321 4.470 0.000 0.000 0.225 246 S C 2.026 176.512 174.600 -0.189 0.000 1.039 246 S CA 1.621 59.746 58.200 -0.125 0.000 1.033 246 S CB -0.137 63.021 63.200 -0.069 0.000 0.887 246 S HN 0.227 nan 8.310 nan 0.000 0.447 247 V N -1.315 118.371 119.914 -0.379 0.000 3.623 247 V HA 0.463 4.583 4.120 0.000 0.000 0.271 247 V C 1.285 177.207 176.094 -0.285 0.000 1.248 247 V CA 0.533 62.613 62.300 -0.367 0.000 1.156 247 V CB -1.092 30.369 31.823 -0.603 0.000 0.870 247 V HN 0.616 nan 8.190 nan 0.000 0.453 248 G N 0.289 108.940 108.800 -0.248 0.000 2.273 248 G HA2 -0.195 3.765 3.960 0.000 0.000 0.280 248 G HA3 -0.195 3.765 3.960 0.000 0.000 0.280 248 G C -0.067 174.709 174.900 -0.207 0.000 1.047 248 G CA 0.348 45.338 45.100 -0.183 0.000 0.869 248 G HN 0.846 nan 8.290 nan 0.000 0.502 249 V N -0.171 119.585 119.914 -0.263 0.000 2.370 249 V HA 0.697 4.817 4.120 0.000 0.000 0.283 249 V C 1.535 177.529 176.094 -0.167 0.000 1.023 249 V CA 0.927 63.095 62.300 -0.219 0.000 0.857 249 V CB 0.958 32.623 31.823 -0.265 0.000 0.985 249 V HN 1.872 nan 8.190 nan 0.000 0.443 250 G N 4.226 112.951 108.800 -0.126 0.000 2.241 250 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 250 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 250 G C 0.477 175.324 174.900 -0.088 0.000 0.998 250 G CA 0.415 45.460 45.100 -0.093 0.000 0.621 250 G HN 1.043 nan 8.290 nan 0.000 0.519 251 T N -1.036 113.455 114.554 -0.105 0.000 2.908 251 T HA 0.604 4.954 4.350 0.000 0.000 0.290 251 T C 1.107 175.701 174.700 -0.177 0.000 1.034 251 T CA 0.380 62.425 62.100 -0.092 0.000 1.010 251 T CB 1.719 70.575 68.868 -0.020 0.000 1.068 251 T HN 0.160 nan 8.240 nan 0.000 0.481 252 Q N 1.373 121.008 119.800 -0.274 0.000 2.378 252 Q HA 0.099 4.439 4.340 0.000 0.000 0.205 252 Q C -0.005 175.475 176.000 -0.867 0.000 0.954 252 Q CA 0.719 56.088 55.803 -0.723 0.000 0.901 252 Q CB 0.332 28.302 28.738 -1.280 0.000 0.981 252 Q HN 0.579 nan 8.270 nan 0.000 0.483 253 W N 0.000 121.277 121.300 -0.039 0.000 2.388 253 W HA 0.000 4.660 4.660 0.000 0.000 0.303 253 W CA 0.000 57.323 57.345 -0.037 0.000 1.226 253 W CB 0.000 29.444 29.460 -0.027 0.000 1.126 253 W HN 0.000 nan 8.180 nan 0.000 0.535