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 2y05_1_D DATA FIRST_RESID 2 DATA SEQUENCE SMTKTWTLKK HFVGYPTNSD FELKTSELPP LKNGEVLLEA LFLTVDPYMR DATA SEQUENCE VAAKRLKEGD TMMGQQVAKV VESKNVALPK GTIVLASPGW TTHSISDGKD DATA SEQUENCE LEKLLTEWPD TIPLSLALGT VGMPGLTAYF GLLEICGVKG GETVMVNAAA DATA SEQUENCE GAVGSVVGQI AKLKGCKVVG AVGSDEKVAY LQKLGFDVVF NYKTVESLEE DATA SEQUENCE TLKKASPDGY DCYFDNVGGE FSNTVIGQMK KFGRIAICGA ISTYNRTGPL DATA SEQUENCE PPGPPPEIVI YQELRMEAFV VYRWQGDARQ KALKDLLKWV LEGKIQYKEY DATA SEQUENCE IIEGFENMPA AFMGMLKGDN LGKTIVKA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.503 174.600 -0.162 0.000 1.055 2 S CA 0.000 58.111 58.200 -0.148 0.000 1.107 2 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 3 M N 2.089 121.554 119.600 -0.226 0.000 2.444 3 M HA 0.607 5.086 4.480 -0.001 0.000 0.319 3 M C 0.387 176.564 176.300 -0.205 0.000 1.183 3 M CA -0.378 54.814 55.300 -0.180 0.000 1.032 3 M CB 1.293 33.804 32.600 -0.149 0.000 1.569 3 M HN 0.578 nan 8.290 nan 0.000 0.468 4 T N 1.209 115.704 114.554 -0.099 0.000 2.956 4 T HA 0.486 4.836 4.350 -0.001 0.000 0.312 4 T C -1.225 173.434 174.700 -0.068 0.000 1.151 4 T CA -0.751 61.324 62.100 -0.041 0.000 1.024 4 T CB 1.464 70.340 68.868 0.013 0.000 1.140 4 T HN 0.582 nan 8.240 nan 0.000 0.473 5 K N 2.371 122.692 120.400 -0.132 0.000 2.159 5 K HA 0.688 5.007 4.320 -0.001 0.000 0.266 5 K C -0.767 175.796 176.600 -0.063 0.000 0.975 5 K CA -0.662 55.541 56.287 -0.140 0.000 0.865 5 K CB 1.713 34.093 32.500 -0.199 0.000 1.087 5 K HN 0.490 nan 8.250 nan 0.000 0.446 6 T N 1.541 116.141 114.554 0.076 0.000 2.881 6 T HA 0.264 4.613 4.350 -0.001 0.000 0.290 6 T C -1.222 173.590 174.700 0.186 0.000 1.000 6 T CA -0.765 61.474 62.100 0.232 0.000 0.978 6 T CB 0.548 69.499 68.868 0.138 0.000 0.997 6 T HN 0.417 nan 8.240 nan 0.000 0.443 7 W N 3.106 124.640 121.300 0.390 0.000 2.331 7 W HA 0.476 5.135 4.660 -0.001 0.000 0.306 7 W C 0.889 177.472 176.519 0.107 0.000 1.162 7 W CA -0.470 57.023 57.345 0.247 0.000 1.232 7 W CB 1.080 30.732 29.460 0.319 0.000 1.235 7 W HN 0.695 nan 8.180 nan 0.000 0.479 8 T N 1.056 115.827 114.554 0.362 0.000 2.932 8 T HA 0.547 4.896 4.350 -0.001 0.000 0.289 8 T C -1.092 173.657 174.700 0.082 0.000 1.039 8 T CA -1.093 61.084 62.100 0.128 0.000 1.024 8 T CB 1.554 70.463 68.868 0.069 0.000 1.090 8 T HN 0.253 nan 8.240 nan 0.000 0.496 9 L N 2.169 123.319 121.223 -0.121 0.000 2.342 9 L HA 0.443 4.783 4.340 -0.001 0.000 0.285 9 L C 1.396 178.111 176.870 -0.258 0.000 1.095 9 L CA 0.030 54.691 54.840 -0.297 0.000 0.843 9 L CB 0.293 42.066 42.059 -0.477 0.000 1.201 9 L HN 0.917 nan 8.230 nan 0.000 0.445 10 K N 3.385 123.667 120.400 -0.196 0.000 2.116 10 K HA 0.063 4.382 4.320 -0.001 0.000 0.203 10 K C 0.117 176.594 176.600 -0.205 0.000 1.052 10 K CA 1.011 57.219 56.287 -0.133 0.000 0.952 10 K CB 0.317 32.798 32.500 -0.031 0.000 0.729 10 K HN 0.535 nan 8.250 nan 0.000 0.446 11 K N 0.159 120.379 120.400 -0.300 0.000 2.523 11 K HA 0.158 4.478 4.320 -0.001 0.000 0.257 11 K C -1.448 174.889 176.600 -0.439 0.000 0.932 11 K CA -0.755 55.363 56.287 -0.282 0.000 0.812 11 K CB 1.328 33.753 32.500 -0.126 0.000 1.326 11 K HN 0.131 nan 8.250 nan 0.000 0.433 12 H N 2.263 121.151 119.070 -0.304 0.000 3.001 12 H HA -0.006 4.550 4.556 -0.001 0.000 0.334 12 H C 0.029 175.200 175.328 -0.261 0.000 1.034 12 H CA 0.856 56.672 56.048 -0.386 0.000 1.420 12 H CB 0.139 29.767 29.762 -0.223 0.000 1.405 12 H HN 0.237 nan 8.280 nan 0.000 0.593 13 F N 1.532 121.508 119.950 0.044 0.000 2.572 13 F HA 0.064 4.590 4.527 -0.001 0.000 0.370 13 F C 0.704 176.520 175.800 0.025 0.000 1.103 13 F CA -0.162 57.845 58.000 0.012 0.000 1.286 13 F CB 0.192 39.211 39.000 0.032 0.000 1.105 13 F HN 0.097 nan 8.300 nan 0.000 0.583 14 V N 2.945 122.985 119.914 0.211 0.000 2.409 14 V HA 0.672 4.792 4.120 -0.001 0.000 0.290 14 V C 0.440 176.587 176.094 0.089 0.000 1.017 14 V CA -0.249 62.119 62.300 0.113 0.000 0.841 14 V CB 0.663 32.533 31.823 0.079 0.000 1.003 14 V HN 1.190 nan 8.190 nan 0.000 0.426 15 G N 4.685 113.506 108.800 0.035 0.000 2.539 15 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.256 15 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.256 15 G C -0.361 174.479 174.900 -0.100 0.000 1.233 15 G CA -0.030 45.042 45.100 -0.047 0.000 0.936 15 G HN 0.626 nan 8.290 nan 0.000 0.571 16 Y N 2.365 122.658 120.300 -0.013 0.000 2.597 16 Y HA 0.382 4.932 4.550 -0.001 0.000 0.336 16 Y C -1.144 174.707 175.900 -0.082 0.000 1.216 16 Y CA -0.235 57.816 58.100 -0.081 0.000 1.463 16 Y CB 0.078 38.489 38.460 -0.081 0.000 1.303 16 Y HN 0.341 nan 8.280 nan 0.000 0.576 17 P HA 0.089 nan 4.420 nan 0.000 0.269 17 P C -0.424 176.963 177.300 0.146 0.000 1.215 17 P CA -0.178 62.891 63.100 -0.053 0.000 0.780 17 P CB 0.639 32.138 31.700 -0.334 0.000 0.898 18 T N -2.123 112.562 114.554 0.218 0.000 2.907 18 T HA 0.330 4.679 4.350 -0.001 0.000 0.290 18 T C 1.042 175.933 174.700 0.319 0.000 1.066 18 T CA -0.710 61.515 62.100 0.209 0.000 1.012 18 T CB 0.804 69.757 68.868 0.141 0.000 1.184 18 T HN 0.056 nan 8.240 nan 0.000 0.522 19 N N 1.327 120.178 118.700 0.251 0.000 2.094 19 N HA -0.160 4.580 4.740 -0.001 0.000 0.191 19 N C 2.127 177.819 175.510 0.303 0.000 1.023 19 N CA 1.990 55.210 53.050 0.283 0.000 0.857 19 N CB -0.742 37.846 38.487 0.168 0.000 1.013 19 N HN 0.842 nan 8.380 nan 0.000 0.426 20 S N 0.137 115.956 115.700 0.198 0.000 2.469 20 S HA -0.074 4.395 4.470 -0.001 0.000 0.238 20 S C 1.070 175.731 174.600 0.102 0.000 0.998 20 S CA 0.861 59.149 58.200 0.147 0.000 0.957 20 S CB -0.089 63.171 63.200 0.099 0.000 0.764 20 S HN 0.148 nan 8.310 nan 0.000 0.514 21 D N 0.511 120.946 120.400 0.058 0.000 2.347 21 D HA 0.183 4.823 4.640 -0.001 0.000 0.215 21 D C -0.325 175.748 176.300 -0.379 0.000 0.976 21 D CA 0.474 54.368 54.000 -0.176 0.000 0.884 21 D CB -0.087 40.596 40.800 -0.195 0.000 0.915 21 D HN 0.457 nan 8.370 nan 0.000 0.526 22 F N 0.395 120.442 119.950 0.161 0.000 2.492 22 F HA 0.393 4.920 4.527 -0.001 0.000 0.327 22 F C 0.456 176.476 175.800 0.366 0.000 1.079 22 F CA -1.061 57.066 58.000 0.213 0.000 0.967 22 F CB 1.939 40.988 39.000 0.081 0.000 1.169 22 F HN -0.385 nan 8.300 nan 0.000 0.472 23 E N 2.351 122.911 120.200 0.600 0.000 2.260 23 E HA 0.416 4.766 4.350 -0.001 0.000 0.266 23 E C -1.948 174.783 176.600 0.218 0.000 0.887 23 E CA -1.002 55.636 56.400 0.396 0.000 0.777 23 E CB 1.924 31.729 29.700 0.176 0.000 1.205 23 E HN 0.607 nan 8.360 nan 0.000 0.414 24 L N 4.542 125.635 121.223 -0.217 0.000 2.281 24 L HA 0.399 4.739 4.340 -0.001 0.000 0.285 24 L C -1.062 175.648 176.870 -0.268 0.000 1.074 24 L CA 0.300 54.724 54.840 -0.694 0.000 0.817 24 L CB 0.370 41.724 42.059 -1.176 0.000 1.168 24 L HN 0.443 nan 8.230 nan 0.000 0.434 25 K N 3.455 123.753 120.400 -0.171 0.000 2.316 25 K HA 0.559 4.878 4.320 -0.001 0.000 0.251 25 K C -0.751 175.806 176.600 -0.072 0.000 0.934 25 K CA -0.764 55.474 56.287 -0.082 0.000 0.802 25 K CB 1.920 34.401 32.500 -0.031 0.000 1.171 25 K HN 0.522 nan 8.250 nan 0.000 0.426 26 T N 0.881 115.399 114.554 -0.060 0.000 2.829 26 T HA 0.397 4.747 4.350 -0.001 0.000 0.282 26 T C -0.556 174.120 174.700 -0.040 0.000 0.990 26 T CA -0.504 61.563 62.100 -0.054 0.000 1.028 26 T CB 1.350 70.186 68.868 -0.054 0.000 0.951 26 T HN 0.590 nan 8.240 nan 0.000 0.460 27 S N 1.095 116.771 115.700 -0.041 0.000 2.596 27 S HA 0.724 5.194 4.470 -0.001 0.000 0.270 27 S C -1.228 173.347 174.600 -0.041 0.000 1.155 27 S CA -0.531 57.649 58.200 -0.033 0.000 0.827 27 S CB 1.407 64.595 63.200 -0.020 0.000 1.130 27 S HN 0.875 nan 8.310 nan 0.000 0.467 28 E N 1.902 122.080 120.200 -0.036 0.000 2.151 28 E HA 0.671 5.020 4.350 -0.001 0.000 0.275 28 E C -0.759 175.820 176.600 -0.035 0.000 0.936 28 E CA -0.688 55.686 56.400 -0.043 0.000 0.777 28 E CB 1.005 30.683 29.700 -0.038 0.000 1.108 28 E HN 0.698 nan 8.360 nan 0.000 0.401 29 L N 3.523 124.721 121.223 -0.043 0.000 2.375 29 L HA 0.468 4.808 4.340 -0.001 0.000 0.271 29 L C -1.568 175.285 176.870 -0.028 0.000 1.107 29 L CA -1.739 53.084 54.840 -0.030 0.000 0.806 29 L CB 1.544 43.586 42.059 -0.028 0.000 1.146 29 L HN 0.595 nan 8.230 nan 0.000 0.447 30 P HA 0.175 nan 4.420 nan 0.000 0.272 30 P C -2.619 174.670 177.300 -0.019 0.000 1.254 30 P CA -0.956 62.134 63.100 -0.018 0.000 0.795 30 P CB -0.674 31.019 31.700 -0.012 0.000 1.022 31 P HA 0.216 nan 4.420 nan 0.000 0.274 31 P C -0.172 177.120 177.300 -0.012 0.000 1.237 31 P CA -0.223 62.867 63.100 -0.017 0.000 0.793 31 P CB 0.494 32.184 31.700 -0.016 0.000 0.977 32 L N 1.428 122.645 121.223 -0.011 0.000 2.453 32 L HA 0.153 4.492 4.340 -0.001 0.000 0.272 32 L C 1.213 178.079 176.870 -0.007 0.000 1.182 32 L CA 0.154 54.989 54.840 -0.007 0.000 0.858 32 L CB -0.150 41.905 42.059 -0.006 0.000 1.120 32 L HN 0.311 nan 8.230 nan 0.000 0.474 33 K N 1.900 122.297 120.400 -0.005 0.000 2.132 33 K HA 0.265 4.584 4.320 -0.001 0.000 0.241 33 K C -0.124 176.474 176.600 -0.004 0.000 1.000 33 K CA -1.066 55.218 56.287 -0.005 0.000 0.911 33 K CB 0.636 33.134 32.500 -0.005 0.000 1.093 33 K HN 0.447 nan 8.250 nan 0.000 0.460 34 N N 0.527 119.225 118.700 -0.004 0.000 2.353 34 N HA -0.076 4.663 4.740 -0.001 0.000 0.248 34 N C 0.871 176.380 175.510 -0.003 0.000 1.240 34 N CA 1.756 54.804 53.050 -0.003 0.000 0.862 34 N CB 0.776 39.261 38.487 -0.003 0.000 1.086 34 N HN 0.865 nan 8.380 nan 0.000 0.453 35 G N 1.543 110.341 108.800 -0.003 0.000 2.179 35 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 35 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 35 G C 0.031 174.930 174.900 -0.002 0.000 0.977 35 G CA 0.229 45.328 45.100 -0.002 0.000 0.641 35 G HN 0.629 nan 8.290 nan 0.000 0.533 36 E N -0.568 119.631 120.200 -0.002 0.000 2.232 36 E HA 0.659 5.009 4.350 -0.001 0.000 0.264 36 E C 0.082 176.682 176.600 -0.001 0.000 0.973 36 E CA -0.390 56.009 56.400 -0.001 0.000 0.849 36 E CB 2.539 32.238 29.700 -0.001 0.000 1.198 36 E HN 0.784 nan 8.360 nan 0.000 0.407 37 V N -0.542 119.373 119.914 0.001 0.000 2.925 37 V HA 0.537 4.657 4.120 -0.001 0.000 0.311 37 V C -1.124 174.974 176.094 0.007 0.000 1.104 37 V CA -1.189 61.112 62.300 0.002 0.000 0.954 37 V CB 1.589 33.413 31.823 0.000 0.000 1.022 37 V HN 0.487 nan 8.190 nan 0.000 0.427 38 L N 4.264 125.494 121.223 0.011 0.000 2.264 38 L HA 0.656 4.996 4.340 -0.001 0.000 0.289 38 L C -0.658 176.229 176.870 0.029 0.000 1.044 38 L CA -0.052 54.803 54.840 0.025 0.000 0.807 38 L CB 0.702 42.778 42.059 0.028 0.000 1.192 38 L HN 0.741 nan 8.230 nan 0.000 0.425 39 L N 4.811 126.050 121.223 0.028 0.000 2.317 39 L HA 0.548 4.887 4.340 -0.001 0.000 0.281 39 L C -0.205 176.642 176.870 -0.038 0.000 1.024 39 L CA -0.479 54.359 54.840 -0.003 0.000 0.810 39 L CB 1.699 43.750 42.059 -0.013 0.000 1.240 39 L HN 0.623 nan 8.230 nan 0.000 0.427 40 E N 2.370 122.513 120.200 -0.094 0.000 2.145 40 E HA 0.527 4.876 4.350 -0.001 0.000 0.270 40 E C -0.674 175.777 176.600 -0.249 0.000 0.906 40 E CA -0.818 55.417 56.400 -0.276 0.000 0.761 40 E CB 1.757 31.348 29.700 -0.182 0.000 1.116 40 E HN 0.690 nan 8.360 nan 0.000 0.408 41 A N 5.257 127.883 122.820 -0.323 0.000 2.524 41 A HA 0.120 4.439 4.320 -0.001 0.000 0.250 41 A C 0.546 177.999 177.584 -0.218 0.000 1.078 41 A CA 0.146 52.060 52.037 -0.205 0.000 0.761 41 A CB 0.137 19.027 19.000 -0.183 0.000 1.012 41 A HN 0.875 nan 8.150 nan 0.000 0.500 42 L N 1.341 122.452 121.223 -0.186 0.000 2.347 42 L HA 0.311 4.650 4.340 -0.001 0.000 0.196 42 L C -0.370 176.155 176.870 -0.575 0.000 1.072 42 L CA 0.603 55.221 54.840 -0.371 0.000 0.817 42 L CB 0.008 41.898 42.059 -0.283 0.000 1.029 42 L HN 0.658 nan 8.230 nan 0.000 0.478 43 F N 0.089 120.021 119.950 -0.030 0.000 2.561 43 F HA 0.547 5.074 4.527 -0.001 0.000 0.313 43 F C -0.762 175.029 175.800 -0.014 0.000 1.126 43 F CA -0.718 57.272 58.000 -0.018 0.000 0.918 43 F CB 1.716 40.705 39.000 -0.018 0.000 1.199 43 F HN -0.287 nan 8.300 nan 0.000 0.444 44 L N 1.624 122.944 121.223 0.162 0.000 2.342 44 L HA 0.720 5.059 4.340 -0.001 0.000 0.271 44 L C 0.148 177.025 176.870 0.013 0.000 1.008 44 L CA -0.571 54.307 54.840 0.063 0.000 0.818 44 L CB 2.025 44.087 42.059 0.004 0.000 1.296 44 L HN 0.593 nan 8.230 nan 0.000 0.427 45 T N 1.523 116.078 114.554 0.001 0.000 2.929 45 T HA 0.750 5.100 4.350 -0.001 0.000 0.284 45 T C -0.724 173.915 174.700 -0.102 0.000 1.014 45 T CA -0.543 61.555 62.100 -0.002 0.000 1.051 45 T CB 1.096 70.013 68.868 0.083 0.000 1.028 45 T HN 0.524 nan 8.240 nan 0.000 0.485 46 V N 1.724 121.591 119.914 -0.080 0.000 2.715 46 V HA 0.796 4.915 4.120 -0.001 0.000 0.310 46 V C -0.929 175.222 176.094 0.095 0.000 1.054 46 V CA -0.835 61.436 62.300 -0.048 0.000 0.928 46 V CB 2.044 33.834 31.823 -0.054 0.000 1.007 46 V HN 0.919 nan 8.190 nan 0.000 0.437 47 D N 3.310 123.774 120.400 0.106 0.000 2.756 47 D HA 0.394 5.033 4.640 -0.001 0.000 0.226 47 D C -2.422 173.962 176.300 0.141 0.000 1.186 47 D CA -1.144 52.928 54.000 0.119 0.000 0.845 47 D CB 2.956 43.843 40.800 0.145 0.000 1.610 47 D HN 0.232 nan 8.370 nan 0.000 0.465 48 P HA -0.171 nan 4.420 nan 0.000 0.218 48 P C 1.492 178.937 177.300 0.243 0.000 1.148 48 P CA 1.204 64.486 63.100 0.304 0.000 0.822 48 P CB -0.169 31.762 31.700 0.386 0.000 0.784 49 Y N -1.387 119.038 120.300 0.209 0.000 2.315 49 Y HA -0.154 4.395 4.550 -0.001 0.000 0.288 49 Y C 1.938 177.910 175.900 0.121 0.000 1.154 49 Y CA 1.031 59.181 58.100 0.083 0.000 1.229 49 Y CB -1.780 36.741 38.460 0.101 0.000 0.980 49 Y HN -0.116 nan 8.280 nan 0.000 0.540 50 M N 0.114 119.484 119.600 -0.383 0.000 2.296 50 M HA -0.111 4.369 4.480 -0.001 0.000 0.265 50 M C 2.258 178.688 176.300 0.217 0.000 1.064 50 M CA 1.744 56.937 55.300 -0.179 0.000 1.109 50 M CB -0.224 32.199 32.600 -0.295 0.000 1.396 50 M HN 0.203 nan 8.290 nan 0.000 0.430 51 R N 0.488 121.213 120.500 0.374 0.000 2.120 51 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 51 R C 1.571 178.006 176.300 0.226 0.000 1.123 51 R CA 1.490 57.820 56.100 0.384 0.000 0.975 51 R CB -0.646 29.792 30.300 0.229 0.000 0.866 51 R HN 0.231 nan 8.270 nan 0.000 0.446 52 V N 0.029 119.966 119.914 0.038 0.000 2.379 52 V HA 0.052 4.172 4.120 -0.001 0.000 0.243 52 V C 2.210 178.340 176.094 0.060 0.000 1.035 52 V CA 1.537 63.815 62.300 -0.036 0.000 1.035 52 V CB -0.606 31.078 31.823 -0.231 0.000 0.673 52 V HN 0.465 nan 8.190 nan 0.000 0.457 53 A N 0.161 123.050 122.820 0.115 0.000 2.067 53 A HA 0.015 4.334 4.320 -0.001 0.000 0.219 53 A C 2.357 179.996 177.584 0.091 0.000 1.158 53 A CA 1.562 53.676 52.037 0.127 0.000 0.661 53 A CB -0.614 18.532 19.000 0.244 0.000 0.801 53 A HN 0.544 nan 8.150 nan 0.000 0.452 54 A N 0.419 123.303 122.820 0.108 0.000 1.986 54 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 54 A C 1.988 179.598 177.584 0.044 0.000 1.171 54 A CA 1.886 53.938 52.037 0.026 0.000 0.640 54 A CB -0.467 18.548 19.000 0.026 0.000 0.811 54 A HN 0.582 nan 8.150 nan 0.000 0.451 55 K N -0.803 119.639 120.400 0.070 0.000 2.211 55 K HA -0.125 4.195 4.320 -0.001 0.000 0.204 55 K C 1.970 178.574 176.600 0.007 0.000 1.047 55 K CA 1.329 57.621 56.287 0.007 0.000 0.935 55 K CB -0.115 32.363 32.500 -0.037 0.000 0.728 55 K HN 0.311 nan 8.250 nan 0.000 0.452 56 R N 0.283 120.802 120.500 0.032 0.000 2.317 56 R HA 0.218 4.557 4.340 -0.001 0.000 0.208 56 R C 0.716 177.036 176.300 0.034 0.000 0.914 56 R CA 0.159 56.271 56.100 0.020 0.000 1.060 56 R CB -0.613 29.695 30.300 0.014 0.000 1.015 56 R HN 0.152 nan 8.270 nan 0.000 0.498 57 L N 0.677 121.931 121.223 0.051 0.000 2.439 57 L HA 0.320 4.660 4.340 -0.001 0.000 0.261 57 L C 0.472 177.358 176.870 0.027 0.000 1.153 57 L CA -0.445 54.392 54.840 -0.006 0.000 0.808 57 L CB 0.948 42.942 42.059 -0.108 0.000 1.126 57 L HN -0.061 nan 8.230 nan 0.000 0.460 58 K N 0.336 120.716 120.400 -0.034 0.000 2.098 58 K HA 0.278 4.597 4.320 -0.001 0.000 0.258 58 K C -0.531 175.977 176.600 -0.154 0.000 0.973 58 K CA -0.823 55.441 56.287 -0.038 0.000 0.898 58 K CB 1.494 33.979 32.500 -0.024 0.000 1.057 58 K HN 0.565 nan 8.250 nan 0.000 0.447 59 E N -0.052 120.038 120.200 -0.183 0.000 2.442 59 E HA 0.235 4.584 4.350 -0.001 0.000 0.262 59 E C 1.160 177.680 176.600 -0.134 0.000 1.004 59 E CA 1.175 57.440 56.400 -0.226 0.000 0.928 59 E CB 0.344 29.931 29.700 -0.189 0.000 0.937 59 E HN 0.908 nan 8.360 nan 0.000 0.446 60 G N 2.782 111.507 108.800 -0.126 0.000 2.225 60 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.254 60 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.254 60 G C -0.053 174.811 174.900 -0.060 0.000 0.988 60 G CA 0.148 45.206 45.100 -0.070 0.000 0.625 60 G HN 0.565 nan 8.290 nan 0.000 0.527 61 D N 1.313 121.659 120.400 -0.089 0.000 2.339 61 D HA 0.483 5.123 4.640 -0.001 0.000 0.245 61 D C 0.880 177.138 176.300 -0.070 0.000 1.115 61 D CA 0.459 54.417 54.000 -0.070 0.000 0.917 61 D CB 0.689 41.440 40.800 -0.081 0.000 1.192 61 D HN 0.110 nan 8.370 nan 0.000 0.428 62 T N 2.544 117.078 114.554 -0.034 0.000 2.888 62 T HA 0.057 4.406 4.350 -0.001 0.000 0.301 62 T C 0.831 175.460 174.700 -0.118 0.000 1.001 62 T CA -0.505 61.585 62.100 -0.016 0.000 1.147 62 T CB 0.246 69.141 68.868 0.045 0.000 0.931 62 T HN 0.082 nan 8.240 nan 0.000 0.541 63 M N 4.808 124.238 119.600 -0.283 0.000 2.260 63 M HA 0.081 4.561 4.480 -0.001 0.000 0.348 63 M C 0.677 176.762 176.300 -0.359 0.000 1.342 63 M CA -0.090 54.815 55.300 -0.658 0.000 1.040 63 M CB -0.005 31.479 32.600 -1.860 0.000 1.810 63 M HN 0.627 nan 8.290 nan 0.000 0.453 64 M N 1.969 121.475 119.600 -0.157 0.000 2.245 64 M HA 0.670 5.149 4.480 -0.001 0.000 0.330 64 M C 0.131 176.615 176.300 0.307 0.000 1.098 64 M CA 0.063 55.425 55.300 0.102 0.000 1.172 64 M CB -0.038 32.657 32.600 0.157 0.000 1.467 64 M HN 0.709 nan 8.290 nan 0.000 0.454 65 G N 1.270 110.288 108.800 0.364 0.000 2.328 65 G HA2 0.226 4.186 3.960 -0.001 0.000 0.299 65 G HA3 0.226 4.186 3.960 -0.001 0.000 0.299 65 G C -2.288 172.785 174.900 0.290 0.000 1.435 65 G CA -0.815 44.526 45.100 0.402 0.000 0.865 65 G HN 1.060 nan 8.290 nan 0.000 0.601 66 Q N -0.708 119.241 119.800 0.248 0.000 2.241 66 Q HA 0.741 5.080 4.340 -0.001 0.000 0.262 66 Q C -0.285 175.795 176.000 0.134 0.000 1.014 66 Q CA -0.683 55.225 55.803 0.176 0.000 0.885 66 Q CB 1.538 30.384 28.738 0.180 0.000 1.311 66 Q HN 0.773 nan 8.270 nan 0.000 0.461 67 Q N -0.582 119.279 119.800 0.102 0.000 2.534 67 Q HA 0.549 4.889 4.340 -0.001 0.000 0.290 67 Q C -1.605 174.433 176.000 0.063 0.000 0.991 67 Q CA -0.983 54.872 55.803 0.087 0.000 0.783 67 Q CB 1.575 30.359 28.738 0.078 0.000 1.470 67 Q HN 0.378 nan 8.270 nan 0.000 0.406 68 V N 1.122 121.086 119.914 0.084 0.000 2.406 68 V HA 0.739 4.858 4.120 -0.001 0.000 0.272 68 V C -0.273 175.839 176.094 0.030 0.000 1.043 68 V CA 0.055 62.387 62.300 0.055 0.000 0.915 68 V CB 0.525 32.418 31.823 0.116 0.000 0.988 68 V HN 0.827 nan 8.190 nan 0.000 0.466 69 A N 5.157 127.969 122.820 -0.013 0.000 2.423 69 A HA 0.835 5.154 4.320 -0.001 0.000 0.304 69 A C -0.594 176.963 177.584 -0.045 0.000 1.104 69 A CA -0.887 51.125 52.037 -0.041 0.000 0.757 69 A CB 1.685 20.660 19.000 -0.042 0.000 1.313 69 A HN 0.706 nan 8.150 nan 0.000 0.423 70 K N 1.119 121.486 120.400 -0.054 0.000 2.244 70 K HA 0.559 4.878 4.320 -0.001 0.000 0.260 70 K C -1.257 175.324 176.600 -0.031 0.000 0.951 70 K CA -0.527 55.735 56.287 -0.041 0.000 0.826 70 K CB 1.568 34.043 32.500 -0.043 0.000 1.108 70 K HN 0.430 nan 8.250 nan 0.000 0.433 71 V N 5.803 125.705 119.914 -0.021 0.000 2.421 71 V HA -0.024 4.095 4.120 -0.001 0.000 0.271 71 V C 1.085 177.177 176.094 -0.004 0.000 1.031 71 V CA 0.045 62.339 62.300 -0.010 0.000 1.032 71 V CB 0.650 32.468 31.823 -0.009 0.000 1.009 71 V HN 0.735 nan 8.190 nan 0.000 0.477 72 V N 1.478 121.396 119.914 0.006 0.000 3.660 72 V HA 0.332 4.452 4.120 -0.001 0.000 0.276 72 V C 0.415 176.514 176.094 0.008 0.000 1.317 72 V CA 0.506 62.813 62.300 0.011 0.000 1.097 72 V CB 0.488 32.330 31.823 0.031 0.000 0.863 72 V HN 0.674 nan 8.190 nan 0.000 0.438 73 E N -0.755 119.449 120.200 0.007 0.000 2.372 73 E HA 0.663 5.012 4.350 -0.001 0.000 0.279 73 E C -1.296 175.304 176.600 0.000 0.000 0.946 73 E CA 0.166 56.567 56.400 0.001 0.000 0.769 73 E CB 2.166 31.864 29.700 -0.002 0.000 1.230 73 E HN 0.659 nan 8.360 nan 0.000 0.442 74 S N 1.821 117.519 115.700 -0.002 0.000 2.533 74 S HA 0.541 5.010 4.470 -0.001 0.000 0.271 74 S C -0.976 173.622 174.600 -0.003 0.000 1.143 74 S CA -0.552 57.646 58.200 -0.002 0.000 0.891 74 S CB 1.341 64.540 63.200 -0.002 0.000 1.105 74 S HN 0.494 nan 8.310 nan 0.000 0.468 75 K N 2.442 122.840 120.400 -0.003 0.000 2.826 75 K HA 0.279 4.599 4.320 -0.001 0.000 0.206 75 K C -0.619 175.979 176.600 -0.002 0.000 1.116 75 K CA -0.291 55.994 56.287 -0.003 0.000 1.045 75 K CB 0.439 32.937 32.500 -0.004 0.000 0.758 75 K HN 0.442 nan 8.250 nan 0.000 0.465 76 N N 1.257 119.956 118.700 -0.002 0.000 2.519 76 N HA 0.034 4.773 4.740 -0.001 0.000 0.286 76 N C 0.635 176.144 175.510 -0.002 0.000 1.079 76 N CA -0.186 52.863 53.050 -0.002 0.000 0.878 76 N CB 1.995 40.481 38.487 -0.002 0.000 1.375 76 N HN -0.064 nan 8.380 nan 0.000 0.514 77 V N 1.656 121.570 119.914 -0.001 0.000 3.141 77 V HA 0.104 4.223 4.120 -0.001 0.000 0.265 77 V C 1.727 177.821 176.094 -0.001 0.000 1.126 77 V CA 1.655 63.955 62.300 -0.001 0.000 1.141 77 V CB -0.787 31.036 31.823 -0.000 0.000 0.743 77 V HN 0.562 nan 8.190 nan 0.000 0.492 78 A N 0.220 123.039 122.820 -0.001 0.000 2.169 78 A HA 0.442 4.762 4.320 -0.001 0.000 0.212 78 A C 1.271 178.854 177.584 -0.002 0.000 1.153 78 A CA 0.658 52.694 52.037 -0.001 0.000 0.756 78 A CB -0.308 18.692 19.000 -0.001 0.000 0.813 78 A HN 0.605 nan 8.150 nan 0.000 0.471 79 L N 1.219 122.440 121.223 -0.003 0.000 2.551 79 L HA 0.273 4.612 4.340 -0.001 0.000 0.248 79 L C -2.672 174.196 176.870 -0.004 0.000 1.509 79 L CA -1.722 53.115 54.840 -0.005 0.000 0.842 79 L CB 1.578 43.633 42.059 -0.005 0.000 1.087 79 L HN 0.052 nan 8.230 nan 0.000 0.512 80 P HA 0.067 nan 4.420 nan 0.000 0.274 80 P C -0.477 176.820 177.300 -0.004 0.000 1.260 80 P CA -0.372 62.726 63.100 -0.003 0.000 0.793 80 P CB 0.809 32.509 31.700 -0.001 0.000 1.048 81 K N -0.099 120.299 120.400 -0.003 0.000 2.489 81 K HA 0.249 4.568 4.320 -0.001 0.000 0.278 81 K C 1.318 177.916 176.600 -0.004 0.000 1.000 81 K CA 1.250 57.535 56.287 -0.004 0.000 1.012 81 K CB -0.640 31.858 32.500 -0.002 0.000 0.903 81 K HN 0.845 nan 8.250 nan 0.000 0.485 82 G N 1.955 110.751 108.800 -0.007 0.000 2.241 82 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 82 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 82 G C 0.239 175.132 174.900 -0.012 0.000 0.998 82 G CA 0.129 45.225 45.100 -0.007 0.000 0.621 82 G HN 0.604 nan 8.290 nan 0.000 0.519 83 T N 2.827 117.372 114.554 -0.014 0.000 2.934 83 T HA 0.428 4.778 4.350 -0.001 0.000 0.306 83 T C 0.577 175.257 174.700 -0.033 0.000 1.042 83 T CA 0.350 62.438 62.100 -0.021 0.000 1.145 83 T CB 1.163 70.021 68.868 -0.018 0.000 0.982 83 T HN 0.258 nan 8.240 nan 0.000 0.544 84 I N 4.528 125.068 120.570 -0.050 0.000 2.336 84 I HA 0.436 4.605 4.170 -0.001 0.000 0.292 84 I C 0.419 176.484 176.117 -0.087 0.000 0.991 84 I CA -0.765 60.490 61.300 -0.074 0.000 1.227 84 I CB 0.754 38.688 38.000 -0.110 0.000 1.366 84 I HN 0.453 nan 8.210 nan 0.000 0.466 85 V N 5.065 124.935 119.914 -0.073 0.000 3.001 85 V HA 0.632 4.751 4.120 -0.001 0.000 0.314 85 V C -0.511 175.546 176.094 -0.061 0.000 1.099 85 V CA -1.042 61.218 62.300 -0.066 0.000 0.989 85 V CB 2.427 34.228 31.823 -0.037 0.000 1.040 85 V HN 0.474 nan 8.190 nan 0.000 0.434 86 L N 2.779 123.971 121.223 -0.052 0.000 2.305 86 L HA 0.856 5.196 4.340 -0.001 0.000 0.281 86 L C 0.376 177.247 176.870 0.002 0.000 1.085 86 L CA -0.008 54.820 54.840 -0.020 0.000 0.813 86 L CB 1.326 43.377 42.059 -0.013 0.000 1.157 86 L HN 1.087 nan 8.230 nan 0.000 0.436 87 A N 1.941 124.773 122.820 0.021 0.000 2.539 87 A HA 0.724 5.044 4.320 -0.001 0.000 0.296 87 A C -0.577 177.041 177.584 0.057 0.000 1.073 87 A CA -0.467 51.588 52.037 0.030 0.000 0.700 87 A CB 1.857 20.870 19.000 0.022 0.000 1.296 87 A HN 0.503 nan 8.150 nan 0.000 0.405 88 S N 2.307 118.043 115.700 0.061 0.000 2.143 88 S HA 0.351 4.821 4.470 -0.001 0.000 0.188 88 S C -2.026 172.631 174.600 0.096 0.000 1.431 88 S CA -0.601 57.655 58.200 0.093 0.000 1.253 88 S CB 0.403 63.654 63.200 0.084 0.000 1.137 88 S HN 0.640 nan 8.310 nan 0.000 0.457 89 P HA 0.271 nan 4.420 nan 0.000 0.257 89 P C 0.842 178.230 177.300 0.148 0.000 1.281 89 P CA 0.314 63.473 63.100 0.100 0.000 0.826 89 P CB -0.036 31.712 31.700 0.080 0.000 1.237 90 G N 0.578 109.502 108.800 0.207 0.000 2.660 90 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.215 90 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.215 90 G C -1.268 173.907 174.900 0.459 0.000 1.345 90 G CA -0.709 44.579 45.100 0.314 0.000 0.877 90 G HN 0.003 nan 8.290 nan 0.000 0.549 91 W N 1.349 122.764 121.300 0.191 0.000 2.110 91 W HA 0.608 5.267 4.660 -0.001 0.000 0.450 91 W C 0.924 177.746 176.519 0.506 0.000 0.893 91 W CA 0.139 57.670 57.345 0.310 0.000 1.688 91 W CB -0.272 29.332 29.460 0.240 0.000 1.779 91 W HN 0.700 nan 8.180 nan 0.000 0.300 92 T N -0.143 114.758 114.554 0.578 0.000 2.932 92 T HA 0.253 4.602 4.350 -0.001 0.000 0.318 92 T C 1.141 175.787 174.700 -0.089 0.000 1.265 92 T CA -0.019 62.237 62.100 0.261 0.000 1.036 92 T CB 1.198 70.166 68.868 0.168 0.000 1.209 92 T HN 0.212 nan 8.240 nan 0.000 0.484 93 T N 0.812 115.086 114.554 -0.467 0.000 2.978 93 T HA 0.200 4.549 4.350 -0.001 0.000 0.262 93 T C 0.405 174.780 174.700 -0.543 0.000 1.063 93 T CA 0.835 62.593 62.100 -0.571 0.000 1.140 93 T CB -0.258 68.228 68.868 -0.636 0.000 0.886 93 T HN 0.692 nan 8.240 nan 0.000 0.470 94 H N 0.469 119.444 119.070 -0.158 0.000 2.894 94 H HA 0.694 5.249 4.556 -0.001 0.000 0.367 94 H C -0.725 174.572 175.328 -0.052 0.000 1.144 94 H CA -0.463 55.529 56.048 -0.093 0.000 1.180 94 H CB 2.186 31.890 29.762 -0.096 0.000 1.758 94 H HN 0.382 nan 8.280 nan 0.000 0.541 95 S N 1.602 117.346 115.700 0.074 0.000 2.596 95 S HA 0.650 5.120 4.470 -0.001 0.000 0.270 95 S C -1.297 173.324 174.600 0.036 0.000 1.155 95 S CA -0.939 57.289 58.200 0.046 0.000 0.827 95 S CB 1.328 64.549 63.200 0.036 0.000 1.130 95 S HN 0.470 nan 8.310 nan 0.000 0.467 96 I N 1.718 122.303 120.570 0.025 0.000 2.404 96 I HA 0.661 4.830 4.170 -0.001 0.000 0.293 96 I C -0.200 175.925 176.117 0.013 0.000 0.992 96 I CA -0.380 60.930 61.300 0.016 0.000 1.149 96 I CB 2.008 40.015 38.000 0.011 0.000 1.315 96 I HN 0.764 nan 8.210 nan 0.000 0.446 97 S N 2.844 118.550 115.700 0.009 0.000 2.548 97 S HA 0.304 4.773 4.470 -0.001 0.000 0.286 97 S C -0.110 174.492 174.600 0.003 0.000 1.098 97 S CA -0.747 57.457 58.200 0.007 0.000 0.930 97 S CB 1.462 64.666 63.200 0.006 0.000 1.070 97 S HN 0.715 nan 8.310 nan 0.000 0.480 98 D N 1.841 122.242 120.400 0.002 0.000 2.328 98 D HA 0.251 4.890 4.640 -0.001 0.000 0.226 98 D C 1.392 177.691 176.300 -0.001 0.000 1.066 98 D CA 0.733 54.733 54.000 -0.000 0.000 0.861 98 D CB -0.304 40.495 40.800 -0.001 0.000 0.912 98 D HN 1.062 nan 8.370 nan 0.000 0.521 99 G N 0.794 109.593 108.800 -0.001 0.000 2.253 99 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.251 99 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.251 99 G C 1.209 176.107 174.900 -0.002 0.000 0.998 99 G CA 0.379 45.478 45.100 -0.002 0.000 0.621 99 G HN 0.430 nan 8.290 nan 0.000 0.524 100 K N 0.599 120.997 120.400 -0.002 0.000 2.296 100 K HA 0.044 4.363 4.320 -0.001 0.000 0.200 100 K C 1.280 177.877 176.600 -0.005 0.000 1.048 100 K CA 1.306 57.591 56.287 -0.004 0.000 0.966 100 K CB 0.003 32.500 32.500 -0.004 0.000 0.754 100 K HN 0.614 nan 8.250 nan 0.000 0.466 101 D N 0.145 120.543 120.400 -0.004 0.000 2.424 101 D HA 0.078 4.718 4.640 -0.001 0.000 0.220 101 D C 0.235 176.534 176.300 -0.002 0.000 1.150 101 D CA -0.115 53.882 54.000 -0.005 0.000 0.831 101 D CB -0.117 40.682 40.800 -0.003 0.000 0.981 101 D HN 0.008 nan 8.370 nan 0.000 0.500 102 L N -0.230 120.992 121.223 -0.002 0.000 2.322 102 L HA 0.566 4.905 4.340 -0.001 0.000 0.269 102 L C -0.072 176.796 176.870 -0.004 0.000 1.012 102 L CA -0.992 53.846 54.840 -0.003 0.000 0.815 102 L CB 2.220 44.276 42.059 -0.006 0.000 1.295 102 L HN -0.069 nan 8.230 nan 0.000 0.438 103 E N 1.666 121.861 120.200 -0.008 0.000 2.265 103 E HA 0.294 4.643 4.350 -0.001 0.000 0.262 103 E C -1.329 175.255 176.600 -0.027 0.000 0.889 103 E CA -0.697 55.699 56.400 -0.008 0.000 0.789 103 E CB 1.758 31.461 29.700 0.005 0.000 1.221 103 E HN 0.428 nan 8.360 nan 0.000 0.414 104 K N 3.192 123.577 120.400 -0.025 0.000 2.258 104 K HA 0.284 4.603 4.320 -0.001 0.000 0.264 104 K C 0.327 176.895 176.600 -0.054 0.000 1.007 104 K CA -0.335 55.926 56.287 -0.042 0.000 0.941 104 K CB 0.765 33.251 32.500 -0.022 0.000 0.966 104 K HN 0.438 nan 8.250 nan 0.000 0.480 105 L N 2.325 123.482 121.223 -0.109 0.000 2.468 105 L HA 0.104 4.443 4.340 -0.001 0.000 0.253 105 L C 0.575 177.468 176.870 0.038 0.000 1.237 105 L CA -0.474 54.291 54.840 -0.126 0.000 0.823 105 L CB -0.023 41.798 42.059 -0.398 0.000 1.124 105 L HN 0.443 nan 8.230 nan 0.000 0.504 106 L N 0.732 122.064 121.223 0.182 0.000 2.540 106 L HA -0.083 4.256 4.340 -0.001 0.000 0.276 106 L C 1.717 178.692 176.870 0.175 0.000 1.212 106 L CA 0.137 55.094 54.840 0.194 0.000 0.893 106 L CB 0.456 42.666 42.059 0.251 0.000 1.138 106 L HN 0.730 nan 8.230 nan 0.000 0.491 107 T N 1.256 115.871 114.554 0.102 0.000 2.684 107 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 107 T C 1.423 176.181 174.700 0.096 0.000 1.032 107 T CA 2.161 64.309 62.100 0.080 0.000 1.155 107 T CB -0.125 68.773 68.868 0.049 0.000 0.857 107 T HN 0.757 nan 8.240 nan 0.000 0.457 108 E N -0.426 119.830 120.200 0.093 0.000 2.465 108 E HA -0.036 4.314 4.350 -0.001 0.000 0.191 108 E C 0.467 177.113 176.600 0.076 0.000 1.053 108 E CA -0.286 56.150 56.400 0.059 0.000 0.869 108 E CB -0.297 29.406 29.700 0.006 0.000 0.977 108 E HN 0.590 nan 8.360 nan 0.000 0.483 109 W N 4.701 125.990 121.300 -0.018 0.000 2.505 109 W HA 0.091 4.750 4.660 -0.001 0.000 0.332 109 W C -2.216 174.295 176.519 -0.013 0.000 1.434 109 W CA -0.950 56.383 57.345 -0.020 0.000 1.320 109 W CB 0.487 29.935 29.460 -0.019 0.000 1.363 109 W HN 0.052 nan 8.180 nan 0.000 0.565 110 P HA 0.118 nan 4.420 nan 0.000 0.283 110 P C 0.141 177.498 177.300 0.094 0.000 1.278 110 P CA -0.111 62.985 63.100 -0.007 0.000 0.834 110 P CB 1.226 32.862 31.700 -0.107 0.000 1.150 111 D N -1.473 118.986 120.400 0.097 0.000 2.349 111 D HA -0.087 4.552 4.640 -0.001 0.000 0.224 111 D C 1.010 177.356 176.300 0.077 0.000 1.029 111 D CA 0.615 54.685 54.000 0.117 0.000 0.879 111 D CB -0.945 39.911 40.800 0.093 0.000 0.906 111 D HN 0.385 nan 8.370 nan 0.000 0.528 112 T N -1.287 113.285 114.554 0.029 0.000 3.129 112 T HA 0.187 4.536 4.350 -0.001 0.000 0.251 112 T C 1.193 175.907 174.700 0.022 0.000 1.117 112 T CA -0.353 61.762 62.100 0.025 0.000 1.034 112 T CB -0.631 68.240 68.868 0.006 0.000 0.968 112 T HN 0.423 nan 8.240 nan 0.000 0.526 113 I N -2.278 118.282 120.570 -0.017 0.000 2.892 113 I HA 0.728 4.898 4.170 -0.001 0.000 0.306 113 I C -3.129 172.989 176.117 0.002 0.000 1.078 113 I CA -3.495 57.756 61.300 -0.082 0.000 1.032 113 I CB 1.435 39.264 38.000 -0.286 0.000 1.229 113 I HN -0.328 nan 8.210 nan 0.000 0.435 114 P HA 0.253 nan 4.420 nan 0.000 0.271 114 P C 0.611 177.928 177.300 0.027 0.000 1.216 114 P CA -0.321 62.737 63.100 -0.070 0.000 0.776 114 P CB 0.785 32.353 31.700 -0.219 0.000 0.881 115 L N 1.278 122.505 121.223 0.007 0.000 2.265 115 L HA -0.166 4.173 4.340 -0.001 0.000 0.215 115 L C 1.983 178.735 176.870 -0.196 0.000 1.117 115 L CA 1.635 56.455 54.840 -0.033 0.000 0.782 115 L CB -0.795 41.272 42.059 0.012 0.000 0.914 115 L HN 0.443 nan 8.230 nan 0.000 0.441 116 S N -0.611 114.790 115.700 -0.499 0.000 2.555 116 S HA -0.024 4.445 4.470 -0.001 0.000 0.230 116 S C 1.782 176.280 174.600 -0.170 0.000 0.978 116 S CA 0.320 58.230 58.200 -0.483 0.000 0.934 116 S CB -0.349 62.306 63.200 -0.908 0.000 0.766 116 S HN 0.380 nan 8.310 nan 0.000 0.533 117 L N 0.826 122.021 121.223 -0.046 0.000 2.201 117 L HA -0.005 4.334 4.340 -0.001 0.000 0.212 117 L C 2.939 179.928 176.870 0.199 0.000 1.105 117 L CA 1.171 56.041 54.840 0.051 0.000 0.775 117 L CB -0.980 41.083 42.059 0.006 0.000 0.913 117 L HN 0.500 nan 8.230 nan 0.000 0.440 118 A N -0.027 122.916 122.820 0.205 0.000 2.125 118 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 118 A C 2.059 179.677 177.584 0.057 0.000 1.156 118 A CA 1.012 53.099 52.037 0.084 0.000 0.671 118 A CB -0.353 18.470 19.000 -0.294 0.000 0.794 118 A HN 0.443 nan 8.150 nan 0.000 0.459 119 L N -2.041 119.207 121.223 0.042 0.000 2.585 119 L HA 0.250 4.589 4.340 -0.001 0.000 0.226 119 L C 1.691 178.615 176.870 0.091 0.000 1.113 119 L CA 0.300 55.182 54.840 0.070 0.000 0.876 119 L CB 0.040 42.131 42.059 0.053 0.000 1.072 119 L HN 0.452 nan 8.230 nan 0.000 0.468 120 G N -1.084 107.767 108.800 0.085 0.000 3.088 120 G HA2 0.048 4.008 3.960 -0.001 0.000 0.197 120 G HA3 0.048 4.008 3.960 -0.001 0.000 0.197 120 G C 0.823 175.785 174.900 0.103 0.000 1.611 120 G CA 0.481 45.636 45.100 0.091 0.000 0.771 120 G HN -0.122 nan 8.290 nan 0.000 0.789 121 T N 0.809 115.418 114.554 0.092 0.000 2.833 121 T HA -0.034 4.315 4.350 -0.001 0.000 0.269 121 T C 1.381 176.135 174.700 0.091 0.000 1.054 121 T CA 1.243 63.403 62.100 0.100 0.000 1.135 121 T CB -0.105 68.827 68.868 0.107 0.000 0.869 121 T HN 0.081 nan 8.240 nan 0.000 0.466 122 V N 1.338 121.311 119.914 0.098 0.000 2.812 122 V HA 0.649 4.768 4.120 -0.001 0.000 0.344 122 V C 0.718 176.923 176.094 0.185 0.000 1.244 122 V CA -0.107 62.263 62.300 0.116 0.000 1.447 122 V CB -0.144 31.717 31.823 0.063 0.000 1.534 122 V HN 0.529 nan 8.190 nan 0.000 0.590 123 G N -0.394 108.487 108.800 0.135 0.000 2.604 123 G HA2 0.292 4.252 3.960 -0.001 0.000 0.242 123 G HA3 0.292 4.252 3.960 -0.001 0.000 0.242 123 G C 0.383 175.363 174.900 0.134 0.000 1.208 123 G CA 0.080 45.262 45.100 0.136 0.000 0.912 123 G HN -0.100 nan 8.290 nan 0.000 0.502 124 M N 0.733 120.423 119.600 0.150 0.000 2.086 124 M HA 0.019 4.498 4.480 -0.001 0.000 0.261 124 M C -0.662 175.722 176.300 0.140 0.000 1.067 124 M CA 2.024 57.412 55.300 0.148 0.000 1.116 124 M CB -1.472 31.233 32.600 0.174 0.000 1.348 124 M HN 0.210 nan 8.290 nan 0.000 0.407 125 P HA -0.002 nan 4.420 nan 0.000 0.219 125 P C 1.475 178.865 177.300 0.148 0.000 1.150 125 P CA 1.804 64.997 63.100 0.155 0.000 0.814 125 P CB -0.574 31.212 31.700 0.143 0.000 0.787 126 G N 0.091 108.968 108.800 0.129 0.000 2.418 126 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 126 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 126 G C 1.489 176.460 174.900 0.118 0.000 1.158 126 G CA 0.462 45.633 45.100 0.119 0.000 0.771 126 G HN 0.216 nan 8.290 nan 0.000 0.545 127 L N 0.538 121.829 121.223 0.112 0.000 2.083 127 L HA -0.091 4.249 4.340 -0.001 0.000 0.209 127 L C 3.164 180.191 176.870 0.262 0.000 1.083 127 L CA 1.470 56.388 54.840 0.129 0.000 0.752 127 L CB -0.728 41.457 42.059 0.211 0.000 0.899 127 L HN 0.173 nan 8.230 nan 0.000 0.433 128 T N -0.113 114.615 114.554 0.291 0.000 2.708 128 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 128 T C 2.057 177.041 174.700 0.474 0.000 1.037 128 T CA 1.322 63.689 62.100 0.444 0.000 1.146 128 T CB -0.248 68.852 68.868 0.387 0.000 0.865 128 T HN 0.448 nan 8.240 nan 0.000 0.435 129 A N 0.703 123.707 122.820 0.307 0.000 1.865 129 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 129 A C 2.108 179.770 177.584 0.129 0.000 1.191 129 A CA 1.814 53.938 52.037 0.145 0.000 0.623 129 A CB -1.173 17.827 19.000 -0.000 0.000 0.826 129 A HN 0.569 nan 8.150 nan 0.000 0.444 130 Y N -0.681 119.573 120.300 -0.076 0.000 2.070 130 Y HA -0.232 4.317 4.550 -0.001 0.000 0.280 130 Y C 2.003 177.670 175.900 -0.387 0.000 1.148 130 Y CA 2.205 60.157 58.100 -0.246 0.000 1.125 130 Y CB -0.541 37.669 38.460 -0.417 0.000 0.975 130 Y HN 0.267 nan 8.280 nan 0.000 0.492 131 F N -0.181 119.749 119.950 -0.033 0.000 2.259 131 F HA 0.050 4.576 4.527 -0.001 0.000 0.298 131 F C 2.547 177.981 175.800 -0.611 0.000 1.088 131 F CA 1.187 58.852 58.000 -0.558 0.000 1.358 131 F CB -1.102 37.080 39.000 -1.362 0.000 1.040 131 F HN 0.130 nan 8.300 nan 0.000 0.505 132 G N -0.225 108.402 108.800 -0.288 0.000 2.402 132 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 132 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 132 G C 1.642 176.498 174.900 -0.074 0.000 1.162 132 G CA 0.794 45.609 45.100 -0.474 0.000 0.777 132 G HN 0.293 nan 8.290 nan 0.000 0.539 133 L N 0.173 121.485 121.223 0.149 0.000 2.049 133 L HA 0.265 4.605 4.340 -0.001 0.000 0.203 133 L C 2.631 179.465 176.870 -0.061 0.000 1.074 133 L CA 1.324 56.225 54.840 0.102 0.000 0.749 133 L CB -0.353 41.720 42.059 0.024 0.000 0.907 133 L HN 0.177 nan 8.230 nan 0.000 0.439 134 L N -1.127 119.989 121.223 -0.179 0.000 2.209 134 L HA -0.002 4.338 4.340 -0.001 0.000 0.207 134 L C 2.296 179.096 176.870 -0.117 0.000 1.094 134 L CA 0.667 55.382 54.840 -0.209 0.000 0.790 134 L CB -0.409 41.400 42.059 -0.418 0.000 0.932 134 L HN 0.295 nan 8.230 nan 0.000 0.447 135 E N -0.287 119.853 120.200 -0.099 0.000 2.206 135 E HA 0.045 4.394 4.350 -0.001 0.000 0.195 135 E C 2.209 178.818 176.600 0.016 0.000 0.935 135 E CA 0.485 56.888 56.400 0.005 0.000 0.875 135 E CB 0.507 30.262 29.700 0.092 0.000 0.841 135 E HN 0.289 nan 8.360 nan 0.000 0.477 136 I N 0.996 121.527 120.570 -0.065 0.000 2.296 136 I HA -0.124 4.046 4.170 -0.001 0.000 0.242 136 I C 2.489 178.596 176.117 -0.016 0.000 1.087 136 I CA 0.645 61.919 61.300 -0.044 0.000 1.393 136 I CB -1.238 36.655 38.000 -0.178 0.000 1.093 136 I HN 0.109 nan 8.210 nan 0.000 0.421 137 C N 0.946 120.228 119.300 -0.029 0.000 2.432 137 C HA 0.116 4.576 4.460 -0.001 0.000 0.280 137 C C 1.781 176.786 174.990 0.025 0.000 1.353 137 C CA 0.694 59.727 59.018 0.025 0.000 1.766 137 C CB -1.408 26.370 27.740 0.063 0.000 1.924 137 C HN 0.789 nan 8.230 nan 0.000 0.509 138 G N 1.212 110.013 108.800 0.000 0.000 2.338 138 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.296 138 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.296 138 G C 0.088 174.985 174.900 -0.005 0.000 1.040 138 G CA 0.404 45.503 45.100 -0.002 0.000 1.004 138 G HN 1.143 nan 8.290 nan 0.000 0.509 139 V N -2.847 117.055 119.914 -0.019 0.000 2.872 139 V HA 0.586 4.706 4.120 -0.001 0.000 0.307 139 V C 1.085 177.158 176.094 -0.036 0.000 1.072 139 V CA 0.407 62.694 62.300 -0.023 0.000 1.148 139 V CB 1.457 33.257 31.823 -0.039 0.000 0.954 139 V HN 0.209 nan 8.190 nan 0.000 0.490 140 K N 2.249 122.633 120.400 -0.027 0.000 2.474 140 K HA 0.402 4.721 4.320 -0.001 0.000 0.204 140 K C 0.643 177.223 176.600 -0.034 0.000 1.220 140 K CA 0.785 57.056 56.287 -0.027 0.000 0.966 140 K CB 1.237 33.729 32.500 -0.013 0.000 1.049 140 K HN 1.470 nan 8.250 nan 0.000 0.554 141 G N -0.621 108.157 108.800 -0.037 0.000 2.653 141 G HA2 0.270 4.229 3.960 -0.001 0.000 0.656 141 G HA3 0.270 4.229 3.960 -0.001 0.000 0.656 141 G C 0.367 175.248 174.900 -0.032 0.000 1.419 141 G CA -0.050 45.024 45.100 -0.043 0.000 0.862 141 G HN 0.280 nan 8.290 nan 0.000 0.639 142 G N 0.489 109.267 108.800 -0.037 0.000 2.241 142 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.244 142 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.244 142 G C 0.410 175.295 174.900 -0.025 0.000 0.998 142 G CA 1.139 46.221 45.100 -0.029 0.000 0.621 142 G HN 1.285 nan 8.290 nan 0.000 0.519 143 E N 1.019 121.208 120.200 -0.019 0.000 2.408 143 E HA 0.495 4.844 4.350 -0.001 0.000 0.259 143 E C 0.254 176.851 176.600 -0.005 0.000 1.110 143 E CA 0.687 57.085 56.400 -0.003 0.000 0.929 143 E CB 0.508 30.216 29.700 0.014 0.000 0.971 143 E HN 0.130 nan 8.360 nan 0.000 0.438 144 T N 1.678 116.235 114.554 0.005 0.000 2.744 144 T HA 0.365 4.714 4.350 -0.001 0.000 0.291 144 T C -0.736 174.044 174.700 0.133 0.000 0.957 144 T CA -0.621 61.492 62.100 0.021 0.000 1.002 144 T CB 0.510 69.327 68.868 -0.084 0.000 0.919 144 T HN 0.096 nan 8.240 nan 0.000 0.468 145 V N 5.241 125.241 119.914 0.143 0.000 2.384 145 V HA 0.460 4.579 4.120 -0.001 0.000 0.287 145 V C 0.033 176.266 176.094 0.231 0.000 1.020 145 V CA -1.033 61.372 62.300 0.175 0.000 0.850 145 V CB 1.326 33.189 31.823 0.066 0.000 0.987 145 V HN 0.854 nan 8.190 nan 0.000 0.436 146 M N 7.190 126.948 119.600 0.263 0.000 2.144 146 M HA 0.692 5.172 4.480 -0.001 0.000 0.356 146 M C -1.084 175.381 176.300 0.275 0.000 1.217 146 M CA -0.108 55.278 55.300 0.144 0.000 1.087 146 M CB 1.276 33.698 32.600 -0.298 0.000 1.609 146 M HN 0.476 nan 8.290 nan 0.000 0.467 147 V N 7.053 127.088 119.914 0.201 0.000 2.686 147 V HA 0.764 4.884 4.120 -0.001 0.000 0.306 147 V C -1.379 174.790 176.094 0.125 0.000 1.065 147 V CA -0.488 61.924 62.300 0.187 0.000 0.894 147 V CB 2.030 33.872 31.823 0.033 0.000 1.004 147 V HN 1.126 nan 8.190 nan 0.000 0.424 148 N N 4.901 123.660 118.700 0.098 0.000 2.592 148 N HA 0.739 5.478 4.740 -0.001 0.000 0.292 148 N C 0.270 175.722 175.510 -0.097 0.000 1.260 148 N CA -0.193 52.796 53.050 -0.101 0.000 0.910 148 N CB 1.266 39.522 38.487 -0.386 0.000 1.257 148 N HN 1.748 nan 8.380 nan 0.000 0.569 149 A N -1.826 120.897 122.820 -0.162 0.000 2.550 149 A HA -0.104 4.215 4.320 -0.001 0.000 0.298 149 A C 1.344 178.917 177.584 -0.018 0.000 1.485 149 A CA 1.094 53.087 52.037 -0.074 0.000 0.780 149 A CB -2.105 16.853 19.000 -0.070 0.000 1.045 149 A HN 1.269 nan 8.150 nan 0.000 0.423 150 A N -0.868 121.955 122.820 0.005 0.000 2.119 150 A HA 0.387 4.707 4.320 -0.001 0.000 0.217 150 A C 2.008 179.664 177.584 0.120 0.000 1.153 150 A CA 1.698 53.786 52.037 0.084 0.000 0.692 150 A CB -0.294 18.791 19.000 0.142 0.000 0.799 150 A HN 2.118 nan 8.150 nan 0.000 0.458 151 A N -0.585 122.268 122.820 0.055 0.000 2.345 151 A HA 0.529 4.849 4.320 -0.001 0.000 0.225 151 A C 1.230 178.816 177.584 0.003 0.000 1.243 151 A CA 0.519 52.582 52.037 0.043 0.000 0.875 151 A CB -0.553 18.449 19.000 0.004 0.000 0.929 151 A HN 0.577 nan 8.150 nan 0.000 0.502 152 G N -2.151 106.654 108.800 0.008 0.000 2.543 152 G HA2 0.448 4.407 3.960 -0.001 0.000 0.290 152 G HA3 0.448 4.407 3.960 -0.001 0.000 0.290 152 G C 1.134 176.052 174.900 0.030 0.000 1.310 152 G CA 0.134 45.234 45.100 -0.001 0.000 1.025 152 G HN 0.443 nan 8.290 nan 0.000 0.502 153 A N -1.273 121.572 122.820 0.042 0.000 1.873 153 A HA 0.043 4.363 4.320 -0.001 0.000 0.215 153 A C 2.472 180.098 177.584 0.069 0.000 1.186 153 A CA 2.036 54.114 52.037 0.067 0.000 0.616 153 A CB -0.673 18.377 19.000 0.084 0.000 0.823 153 A HN 0.464 nan 8.150 nan 0.000 0.442 154 V N -0.279 119.674 119.914 0.066 0.000 2.302 154 V HA -0.077 4.042 4.120 -0.001 0.000 0.243 154 V C 2.872 178.919 176.094 -0.078 0.000 1.036 154 V CA 1.788 64.113 62.300 0.041 0.000 1.020 154 V CB -1.532 30.365 31.823 0.123 0.000 0.657 154 V HN 0.578 nan 8.190 nan 0.000 0.453 155 G N 0.611 109.371 108.800 -0.067 0.000 2.469 155 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.219 155 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.219 155 G C 1.871 176.756 174.900 -0.025 0.000 1.150 155 G CA 1.627 46.659 45.100 -0.113 0.000 0.763 155 G HN 0.637 nan 8.290 nan 0.000 0.561 156 S N 0.117 115.859 115.700 0.071 0.000 2.383 156 S HA -0.056 4.414 4.470 -0.001 0.000 0.227 156 S C 2.262 176.957 174.600 0.158 0.000 1.026 156 S CA 1.317 59.629 58.200 0.188 0.000 0.981 156 S CB -0.358 62.948 63.200 0.176 0.000 0.818 156 S HN 0.124 nan 8.310 nan 0.000 0.472 157 V N 1.722 121.674 119.914 0.062 0.000 2.358 157 V HA -0.098 4.022 4.120 -0.001 0.000 0.246 157 V C 2.657 178.715 176.094 -0.061 0.000 1.047 157 V CA 1.393 63.717 62.300 0.039 0.000 1.035 157 V CB -0.816 31.043 31.823 0.059 0.000 0.658 157 V HN 0.430 nan 8.190 nan 0.000 0.452 158 V N 1.175 120.974 119.914 -0.192 0.000 2.287 158 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 158 V C 2.660 178.583 176.094 -0.285 0.000 1.053 158 V CA 2.399 64.496 62.300 -0.339 0.000 1.027 158 V CB -1.436 29.947 31.823 -0.733 0.000 0.646 158 V HN 0.615 nan 8.190 nan 0.000 0.447 159 G N -1.466 107.164 108.800 -0.283 0.000 2.422 159 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 159 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 159 G C 1.502 176.124 174.900 -0.463 0.000 1.146 159 G CA 0.707 45.440 45.100 -0.610 0.000 0.769 159 G HN 0.562 nan 8.290 nan 0.000 0.547 160 Q N -0.409 119.336 119.800 -0.091 0.000 2.123 160 Q HA 0.127 4.466 4.340 -0.001 0.000 0.199 160 Q C 2.586 178.469 176.000 -0.195 0.000 0.966 160 Q CA 0.536 56.324 55.803 -0.026 0.000 0.845 160 Q CB -0.069 28.712 28.738 0.072 0.000 0.907 160 Q HN 0.502 nan 8.270 nan 0.000 0.439 161 I N 0.597 121.026 120.570 -0.235 0.000 2.252 161 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 161 I C 2.383 178.299 176.117 -0.336 0.000 1.102 161 I CA 0.866 61.948 61.300 -0.362 0.000 1.385 161 I CB -0.366 37.465 38.000 -0.282 0.000 1.064 161 I HN 0.145 nan 8.210 nan 0.000 0.414 162 A N 0.701 123.355 122.820 -0.275 0.000 1.902 162 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 162 A C 2.285 179.734 177.584 -0.225 0.000 1.181 162 A CA 1.368 53.263 52.037 -0.236 0.000 0.623 162 A CB -0.311 18.555 19.000 -0.223 0.000 0.818 162 A HN 0.163 nan 8.150 nan 0.000 0.443 163 K N 0.030 120.284 120.400 -0.243 0.000 2.032 163 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 163 K C 1.891 178.386 176.600 -0.175 0.000 1.048 163 K CA 1.822 58.001 56.287 -0.180 0.000 0.927 163 K CB -1.007 31.417 32.500 -0.126 0.000 0.712 163 K HN 0.669 nan 8.250 nan 0.000 0.441 164 L N -0.683 120.396 121.223 -0.240 0.000 2.376 164 L HA 0.069 4.408 4.340 -0.001 0.000 0.219 164 L C 1.364 178.088 176.870 -0.244 0.000 1.133 164 L CA 1.451 56.132 54.840 -0.265 0.000 0.816 164 L CB -0.292 41.522 42.059 -0.407 0.000 0.933 164 L HN -0.178 nan 8.230 nan 0.000 0.449 165 K N 1.207 121.464 120.400 -0.240 0.000 2.444 165 K HA 0.291 4.610 4.320 -0.001 0.000 0.193 165 K C 1.179 177.707 176.600 -0.121 0.000 1.024 165 K CA 0.658 56.840 56.287 -0.175 0.000 1.077 165 K CB -0.103 32.289 32.500 -0.180 0.000 0.833 165 K HN 0.578 nan 8.250 nan 0.000 0.517 166 G N 1.396 110.126 108.800 -0.117 0.000 2.149 166 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.235 166 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.235 166 G C 0.180 175.035 174.900 -0.075 0.000 1.018 166 G CA -0.042 45.008 45.100 -0.084 0.000 0.728 166 G HN 0.286 nan 8.290 nan 0.000 0.508 167 C N -0.187 119.058 119.300 -0.092 0.000 2.358 167 C HA 0.750 5.210 4.460 -0.001 0.000 0.354 167 C C 0.830 175.774 174.990 -0.076 0.000 1.183 167 C CA -0.885 58.087 59.018 -0.077 0.000 2.150 167 C CB 1.671 29.359 27.740 -0.087 0.000 2.361 167 C HN 0.605 nan 8.230 nan 0.000 0.535 168 K N 1.236 121.605 120.400 -0.051 0.000 2.201 168 K HA 0.575 4.894 4.320 -0.001 0.000 0.278 168 K C -1.299 175.279 176.600 -0.036 0.000 1.027 168 K CA -0.166 56.099 56.287 -0.037 0.000 0.909 168 K CB 0.649 33.136 32.500 -0.022 0.000 1.062 168 K HN 0.548 nan 8.250 nan 0.000 0.465 169 V N 4.952 124.828 119.914 -0.064 0.000 2.417 169 V HA 0.299 4.419 4.120 -0.001 0.000 0.291 169 V C -0.610 175.508 176.094 0.041 0.000 1.024 169 V CA -0.906 61.331 62.300 -0.106 0.000 0.861 169 V CB 1.729 33.283 31.823 -0.449 0.000 0.985 169 V HN 0.534 nan 8.190 nan 0.000 0.436 170 V N 3.913 123.911 119.914 0.141 0.000 2.384 170 V HA 0.784 4.904 4.120 -0.001 0.000 0.287 170 V C 0.573 176.787 176.094 0.199 0.000 1.020 170 V CA -0.286 62.168 62.300 0.256 0.000 0.850 170 V CB 1.653 33.734 31.823 0.431 0.000 0.987 170 V HN 0.961 nan 8.190 nan 0.000 0.436 171 G N 3.185 112.095 108.800 0.183 0.000 2.530 171 G HA2 0.705 4.665 3.960 -0.001 0.000 0.316 171 G HA3 0.705 4.665 3.960 -0.001 0.000 0.316 171 G C -0.603 174.158 174.900 -0.233 0.000 1.298 171 G CA -0.436 44.714 45.100 0.083 0.000 0.948 171 G HN 1.030 nan 8.290 nan 0.000 0.486 172 A N 1.459 124.102 122.820 -0.295 0.000 2.292 172 A HA 0.838 5.158 4.320 -0.001 0.000 0.319 172 A C 0.096 177.592 177.584 -0.146 0.000 1.206 172 A CA -0.472 51.257 52.037 -0.512 0.000 0.835 172 A CB 1.158 20.017 19.000 -0.235 0.000 1.164 172 A HN 2.002 nan 8.150 nan 0.000 0.505 173 V N -0.250 119.633 119.914 -0.051 0.000 3.130 173 V HA 0.905 5.024 4.120 -0.001 0.000 0.310 173 V C 0.444 176.520 176.094 -0.031 0.000 1.158 173 V CA -0.025 62.298 62.300 0.038 0.000 1.029 173 V CB 1.634 33.438 31.823 -0.030 0.000 1.057 173 V HN 1.146 nan 8.190 nan 0.000 0.436 174 G N 0.672 109.407 108.800 -0.109 0.000 3.284 174 G HA2 0.502 4.462 3.960 -0.001 0.000 0.236 174 G HA3 0.502 4.462 3.960 -0.001 0.000 0.236 174 G C 0.365 175.091 174.900 -0.289 0.000 1.158 174 G CA 0.601 45.442 45.100 -0.431 0.000 0.774 174 G HN 1.581 nan 8.290 nan 0.000 0.545 175 S N -1.468 114.125 115.700 -0.178 0.000 2.547 175 S HA 0.334 4.803 4.470 -0.001 0.000 0.270 175 S C -0.238 174.317 174.600 -0.076 0.000 1.150 175 S CA -0.578 57.549 58.200 -0.122 0.000 0.850 175 S CB 1.797 64.933 63.200 -0.106 0.000 1.118 175 S HN -0.135 nan 8.310 nan 0.000 0.461 176 D N 1.358 121.725 120.400 -0.054 0.000 2.144 176 D HA -0.077 4.563 4.640 -0.001 0.000 0.200 176 D C 1.579 177.868 176.300 -0.018 0.000 0.978 176 D CA 1.394 55.378 54.000 -0.026 0.000 0.833 176 D CB -0.129 40.660 40.800 -0.019 0.000 0.961 176 D HN 0.829 nan 8.370 nan 0.000 0.470 177 E N 0.932 121.116 120.200 -0.027 0.000 2.085 177 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 177 E C 1.704 178.303 176.600 -0.003 0.000 0.994 177 E CA 1.064 57.454 56.400 -0.016 0.000 0.801 177 E CB 0.178 29.860 29.700 -0.030 0.000 0.743 177 E HN 0.195 nan 8.360 nan 0.000 0.453 178 K N -0.112 120.274 120.400 -0.024 0.000 2.057 178 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 178 K C 2.178 178.790 176.600 0.019 0.000 1.050 178 K CA 1.159 57.444 56.287 -0.004 0.000 0.935 178 K CB 0.012 32.488 32.500 -0.040 0.000 0.715 178 K HN 0.019 nan 8.250 nan 0.000 0.439 179 V N 1.723 121.634 119.914 -0.004 0.000 2.287 179 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 179 V C 2.408 178.497 176.094 -0.008 0.000 1.053 179 V CA 2.184 64.483 62.300 -0.002 0.000 1.027 179 V CB -0.801 31.030 31.823 0.015 0.000 0.646 179 V HN 0.380 nan 8.190 nan 0.000 0.447 180 A N -0.999 121.824 122.820 0.006 0.000 1.902 180 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 180 A C 2.173 179.749 177.584 -0.013 0.000 1.181 180 A CA 2.183 54.219 52.037 -0.001 0.000 0.623 180 A CB -0.803 18.204 19.000 0.012 0.000 0.818 180 A HN 0.659 nan 8.150 nan 0.000 0.443 181 Y N 0.459 120.695 120.300 -0.106 0.000 2.145 181 Y HA -0.137 4.412 4.550 -0.001 0.000 0.286 181 Y C 1.907 177.675 175.900 -0.220 0.000 1.145 181 Y CA 1.923 59.940 58.100 -0.138 0.000 1.148 181 Y CB -0.234 38.151 38.460 -0.126 0.000 0.981 181 Y HN 0.204 nan 8.280 nan 0.000 0.507 182 L N -0.280 120.773 121.223 -0.284 0.000 2.240 182 L HA -0.162 4.177 4.340 -0.001 0.000 0.211 182 L C 2.338 178.911 176.870 -0.496 0.000 1.106 182 L CA 0.986 55.456 54.840 -0.616 0.000 0.793 182 L CB -0.499 41.258 42.059 -0.502 0.000 0.927 182 L HN 0.307 nan 8.230 nan 0.000 0.446 183 Q N 0.533 120.190 119.800 -0.239 0.000 2.046 183 Q HA -0.206 4.134 4.340 -0.001 0.000 0.200 183 Q C 2.685 178.578 176.000 -0.178 0.000 0.975 183 Q CA 2.154 57.875 55.803 -0.137 0.000 0.836 183 Q CB -0.250 28.452 28.738 -0.059 0.000 0.896 183 Q HN 0.510 nan 8.270 nan 0.000 0.428 184 K N 1.140 121.407 120.400 -0.222 0.000 2.152 184 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 184 K C 1.723 178.154 176.600 -0.281 0.000 1.048 184 K CA 1.435 57.590 56.287 -0.221 0.000 0.933 184 K CB -1.043 31.328 32.500 -0.214 0.000 0.721 184 K HN 0.216 nan 8.250 nan 0.000 0.447 185 L N -1.603 119.353 121.223 -0.444 0.000 2.217 185 L HA 0.097 4.436 4.340 -0.001 0.000 0.211 185 L C 1.902 178.660 176.870 -0.187 0.000 1.107 185 L CA 1.034 55.630 54.840 -0.407 0.000 0.783 185 L CB 0.035 41.700 42.059 -0.655 0.000 0.919 185 L HN 0.694 nan 8.230 nan 0.000 0.442 186 G N -1.525 107.195 108.800 -0.132 0.000 2.159 186 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.170 186 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.170 186 G C 0.053 175.078 174.900 0.209 0.000 1.007 186 G CA -0.732 44.384 45.100 0.026 0.000 0.672 186 G HN -0.002 nan 8.290 nan 0.000 0.507 187 F N 1.748 121.660 119.950 -0.065 0.000 2.518 187 F HA 0.346 4.873 4.527 -0.001 0.000 0.359 187 F C 1.531 177.328 175.800 -0.005 0.000 1.118 187 F CA -0.325 57.656 58.000 -0.032 0.000 1.287 187 F CB 0.476 39.462 39.000 -0.023 0.000 1.132 187 F HN 0.053 nan 8.300 nan 0.000 0.587 188 D N 0.864 121.372 120.400 0.180 0.000 2.084 188 D HA -0.043 4.596 4.640 -0.001 0.000 0.196 188 D C -0.036 176.343 176.300 0.132 0.000 0.985 188 D CA 1.486 55.554 54.000 0.113 0.000 0.826 188 D CB 0.065 40.906 40.800 0.068 0.000 0.978 188 D HN 0.111 nan 8.370 nan 0.000 0.456 189 V N 0.642 120.662 119.914 0.178 0.000 2.638 189 V HA 0.475 4.595 4.120 -0.001 0.000 0.306 189 V C -0.675 175.583 176.094 0.273 0.000 1.052 189 V CA -0.803 61.623 62.300 0.211 0.000 0.885 189 V CB 2.522 34.478 31.823 0.221 0.000 0.999 189 V HN -0.177 nan 8.190 nan 0.000 0.424 190 V N 5.694 125.758 119.914 0.250 0.000 2.623 190 V HA 0.662 4.782 4.120 -0.001 0.000 0.304 190 V C -0.822 175.421 176.094 0.248 0.000 1.054 190 V CA -0.602 61.818 62.300 0.200 0.000 0.882 190 V CB 1.640 33.528 31.823 0.108 0.000 1.002 190 V HN 0.817 nan 8.190 nan 0.000 0.424 191 F N 1.554 121.580 119.950 0.125 0.000 2.603 191 F HA 0.689 5.215 4.527 -0.001 0.000 0.317 191 F C -0.459 175.413 175.800 0.119 0.000 1.066 191 F CA -1.214 56.850 58.000 0.107 0.000 0.941 191 F CB 1.633 40.699 39.000 0.111 0.000 1.291 191 F HN 0.361 nan 8.300 nan 0.000 0.472 192 N N 1.885 120.717 118.700 0.220 0.000 2.406 192 N HA 0.061 4.800 4.740 -0.001 0.000 0.251 192 N C 0.334 175.969 175.510 0.209 0.000 1.069 192 N CA -0.513 52.575 53.050 0.063 0.000 0.947 192 N CB 0.416 38.900 38.487 -0.004 0.000 1.111 192 N HN 0.841 nan 8.380 nan 0.000 0.497 193 Y N 3.003 123.440 120.300 0.229 0.000 2.497 193 Y HA 0.144 4.693 4.550 -0.001 0.000 0.292 193 Y C 1.238 177.271 175.900 0.222 0.000 1.137 193 Y CA 0.824 59.143 58.100 0.364 0.000 1.285 193 Y CB -0.037 38.690 38.460 0.446 0.000 0.991 193 Y HN 0.351 nan 8.280 nan 0.000 0.556 194 K N 0.256 120.503 120.400 -0.255 0.000 2.365 194 K HA 0.015 4.335 4.320 -0.001 0.000 0.197 194 K C 1.502 178.092 176.600 -0.016 0.000 1.042 194 K CA 1.407 57.608 56.287 -0.143 0.000 0.987 194 K CB -0.006 32.312 32.500 -0.305 0.000 0.779 194 K HN 0.587 nan 8.250 nan 0.000 0.484 195 T N -2.181 112.379 114.554 0.010 0.000 2.975 195 T HA 0.101 4.450 4.350 -0.001 0.000 0.257 195 T C 0.798 175.531 174.700 0.054 0.000 1.003 195 T CA -0.377 61.738 62.100 0.025 0.000 0.932 195 T CB -0.348 68.524 68.868 0.007 0.000 1.087 195 T HN -0.036 nan 8.240 nan 0.000 0.512 196 V N 0.599 120.571 119.914 0.097 0.000 2.843 196 V HA 0.346 4.465 4.120 -0.001 0.000 0.305 196 V C 1.651 177.767 176.094 0.036 0.000 1.065 196 V CA -0.341 61.999 62.300 0.066 0.000 1.116 196 V CB 1.142 33.001 31.823 0.061 0.000 0.968 196 V HN 0.256 nan 8.190 nan 0.000 0.487 197 E N 1.964 122.168 120.200 0.007 0.000 2.106 197 E HA -0.066 4.284 4.350 -0.001 0.000 0.192 197 E C 0.803 177.398 176.600 -0.007 0.000 0.984 197 E CA 1.370 57.770 56.400 0.001 0.000 0.806 197 E CB 0.397 30.092 29.700 -0.009 0.000 0.750 197 E HN 0.884 nan 8.360 nan 0.000 0.458 198 S N -0.375 115.308 115.700 -0.030 0.000 2.668 198 S HA 0.229 4.698 4.470 -0.001 0.000 0.277 198 S C 0.212 174.758 174.600 -0.089 0.000 1.170 198 S CA -0.686 57.485 58.200 -0.047 0.000 0.994 198 S CB 1.118 64.286 63.200 -0.054 0.000 1.051 198 S HN 0.142 nan 8.310 nan 0.000 0.484 199 L N 5.226 126.398 121.223 -0.085 0.000 2.027 199 L HA 0.164 4.504 4.340 -0.001 0.000 0.206 199 L C 2.224 178.967 176.870 -0.212 0.000 1.074 199 L CA 2.575 57.321 54.840 -0.156 0.000 0.745 199 L CB -0.943 41.019 42.059 -0.162 0.000 0.898 199 L HN 0.970 nan 8.230 nan 0.000 0.433 200 E N -0.635 119.469 120.200 -0.160 0.000 2.048 200 E HA -0.280 4.069 4.350 -0.001 0.000 0.202 200 E C 1.903 178.428 176.600 -0.125 0.000 1.021 200 E CA 1.963 58.281 56.400 -0.135 0.000 0.825 200 E CB -0.049 29.594 29.700 -0.094 0.000 0.756 200 E HN 0.519 nan 8.360 nan 0.000 0.454 201 E N -0.328 119.802 120.200 -0.116 0.000 2.152 201 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 201 E C 2.208 178.723 176.600 -0.141 0.000 0.983 201 E CA 1.280 57.618 56.400 -0.103 0.000 0.818 201 E CB -0.358 29.294 29.700 -0.079 0.000 0.758 201 E HN 0.331 nan 8.360 nan 0.000 0.467 202 T N 1.948 116.368 114.554 -0.224 0.000 2.737 202 T HA -0.058 4.291 4.350 -0.001 0.000 0.265 202 T C 2.132 176.628 174.700 -0.340 0.000 1.038 202 T CA 0.738 62.622 62.100 -0.359 0.000 1.144 202 T CB -0.201 68.269 68.868 -0.665 0.000 0.866 202 T HN 0.084 nan 8.240 nan 0.000 0.434 203 L N 0.481 121.528 121.223 -0.294 0.000 2.093 203 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 203 L C 2.626 179.541 176.870 0.075 0.000 1.085 203 L CA 1.043 55.831 54.840 -0.088 0.000 0.755 203 L CB -0.359 41.626 42.059 -0.124 0.000 0.904 203 L HN 0.151 nan 8.230 nan 0.000 0.435 204 K N 0.462 120.854 120.400 -0.014 0.000 2.057 204 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 204 K C 2.349 178.929 176.600 -0.033 0.000 1.050 204 K CA 1.509 57.788 56.287 -0.013 0.000 0.935 204 K CB -0.208 32.269 32.500 -0.038 0.000 0.715 204 K HN -0.145 nan 8.250 nan 0.000 0.439 205 K N -0.312 120.059 120.400 -0.049 0.000 2.097 205 K HA 0.073 4.392 4.320 -0.001 0.000 0.205 205 K C 2.106 178.690 176.600 -0.026 0.000 1.050 205 K CA 1.167 57.427 56.287 -0.044 0.000 0.938 205 K CB -0.734 31.735 32.500 -0.053 0.000 0.718 205 K HN 0.417 nan 8.250 nan 0.000 0.442 206 A N -0.761 122.056 122.820 -0.004 0.000 1.972 206 A HA 0.047 4.366 4.320 -0.001 0.000 0.219 206 A C 1.530 179.121 177.584 0.012 0.000 1.169 206 A CA 1.716 53.786 52.037 0.055 0.000 0.635 206 A CB -0.231 18.864 19.000 0.157 0.000 0.810 206 A HN 0.422 nan 8.150 nan 0.000 0.446 207 S N -1.541 114.121 115.700 -0.063 0.000 2.413 207 S HA 0.453 4.922 4.470 -0.001 0.000 0.170 207 S C -2.477 171.992 174.600 -0.219 0.000 1.294 207 S CA -0.894 57.159 58.200 -0.244 0.000 1.201 207 S CB 0.849 63.643 63.200 -0.677 0.000 1.328 207 S HN 0.008 nan 8.310 nan 0.000 0.418 208 P HA -0.077 nan 4.420 nan 0.000 0.217 208 P C 0.682 177.917 177.300 -0.107 0.000 1.148 208 P CA 1.087 64.130 63.100 -0.095 0.000 0.828 208 P CB 0.147 31.805 31.700 -0.069 0.000 0.783 209 D N -1.479 118.839 120.400 -0.136 0.000 2.363 209 D HA 0.123 4.762 4.640 -0.001 0.000 0.220 209 D C 1.408 177.619 176.300 -0.148 0.000 0.994 209 D CA 1.151 55.078 54.000 -0.121 0.000 0.890 209 D CB 0.018 40.753 40.800 -0.109 0.000 0.906 209 D HN 0.130 nan 8.370 nan 0.000 0.530 210 G N -0.091 108.561 108.800 -0.246 0.000 2.582 210 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.222 210 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.222 210 G C -1.317 173.292 174.900 -0.485 0.000 1.311 210 G CA -0.915 44.038 45.100 -0.245 0.000 0.915 210 G HN 0.135 nan 8.290 nan 0.000 0.528 211 Y N 0.663 120.955 120.300 -0.012 0.000 2.376 211 Y HA 0.482 5.032 4.550 -0.001 0.000 0.340 211 Y C 1.145 177.063 175.900 0.030 0.000 0.965 211 Y CA -0.588 57.518 58.100 0.009 0.000 1.078 211 Y CB 2.107 40.567 38.460 0.000 0.000 1.193 211 Y HN 0.523 nan 8.280 nan 0.000 0.452 212 D N 1.313 121.800 120.400 0.146 0.000 2.137 212 D HA 0.010 4.650 4.640 -0.001 0.000 0.202 212 D C -0.187 176.207 176.300 0.158 0.000 0.970 212 D CA 1.281 55.354 54.000 0.121 0.000 0.837 212 D CB 0.373 41.221 40.800 0.080 0.000 0.981 212 D HN 0.331 nan 8.370 nan 0.000 0.475 213 C N 0.378 119.794 119.300 0.194 0.000 2.626 213 C HA 0.429 4.889 4.460 -0.001 0.000 0.310 213 C C -0.776 174.392 174.990 0.297 0.000 1.191 213 C CA -1.035 58.108 59.018 0.209 0.000 1.517 213 C CB 1.387 29.224 27.740 0.161 0.000 2.102 213 C HN 0.234 nan 8.230 nan 0.000 0.479 214 Y N 2.199 122.572 120.300 0.123 0.000 2.326 214 Y HA 0.602 5.151 4.550 -0.001 0.000 0.331 214 Y C -1.242 174.745 175.900 0.146 0.000 0.962 214 Y CA -1.827 56.344 58.100 0.118 0.000 1.167 214 Y CB 0.775 39.281 38.460 0.078 0.000 1.148 214 Y HN 0.667 nan 8.280 nan 0.000 0.463 215 F N 6.743 126.761 119.950 0.113 0.000 2.335 215 F HA 0.339 4.865 4.527 -0.001 0.000 0.365 215 F C -0.542 175.115 175.800 -0.238 0.000 1.122 215 F CA -0.769 57.208 58.000 -0.039 0.000 1.151 215 F CB 0.269 39.288 39.000 0.031 0.000 1.282 215 F HN 0.483 nan 8.300 nan 0.000 0.513 216 D N 4.467 124.584 120.400 -0.471 0.000 2.373 216 D HA 0.223 4.862 4.640 -0.001 0.000 0.227 216 D C 0.176 176.357 176.300 -0.199 0.000 1.091 216 D CA -0.074 53.571 54.000 -0.592 0.000 0.840 216 D CB 0.643 40.888 40.800 -0.925 0.000 1.060 216 D HN 0.469 nan 8.370 nan 0.000 0.502 217 N N 2.488 121.155 118.700 -0.055 0.000 2.254 217 N HA 0.037 4.777 4.740 -0.001 0.000 0.190 217 N C 0.927 176.360 175.510 -0.128 0.000 1.107 217 N CA 0.212 53.255 53.050 -0.012 0.000 0.869 217 N CB 1.301 39.820 38.487 0.053 0.000 0.983 217 N HN 0.257 nan 8.380 nan 0.000 0.487 218 V N -0.763 119.045 119.914 -0.177 0.000 3.137 218 V HA 0.326 4.446 4.120 -0.001 0.000 0.236 218 V C 1.193 177.192 176.094 -0.159 0.000 1.260 218 V CA 0.705 62.861 62.300 -0.240 0.000 1.244 218 V CB 0.057 31.637 31.823 -0.406 0.000 1.016 218 V HN 0.342 nan 8.190 nan 0.000 0.477 219 G N 0.137 108.904 108.800 -0.055 0.000 2.645 219 G HA2 0.237 4.197 3.960 -0.001 0.000 0.246 219 G HA3 0.237 4.197 3.960 -0.001 0.000 0.246 219 G C 0.730 175.667 174.900 0.062 0.000 1.322 219 G CA -0.169 44.940 45.100 0.016 0.000 0.898 219 G HN 1.809 nan 8.290 nan 0.000 0.573 220 G N -1.753 107.080 108.800 0.055 0.000 2.564 220 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.273 220 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.273 220 G C 0.942 175.897 174.900 0.092 0.000 1.242 220 G CA 1.168 46.304 45.100 0.060 0.000 0.951 220 G HN 1.517 nan 8.290 nan 0.000 0.564 221 E N -0.525 119.726 120.200 0.085 0.000 2.153 221 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 221 E C 2.207 178.862 176.600 0.092 0.000 0.988 221 E CA 1.567 58.011 56.400 0.074 0.000 0.811 221 E CB -0.153 29.583 29.700 0.060 0.000 0.746 221 E HN 0.458 nan 8.360 nan 0.000 0.466 222 F N 1.949 121.892 119.950 -0.012 0.000 2.102 222 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 222 F C 2.440 178.244 175.800 0.007 0.000 1.105 222 F CA 1.491 59.478 58.000 -0.022 0.000 1.239 222 F CB -0.200 38.752 39.000 -0.081 0.000 0.991 222 F HN -0.125 nan 8.300 nan 0.000 0.474 223 S N 0.554 116.476 115.700 0.370 0.000 2.399 223 S HA -0.187 4.283 4.470 -0.001 0.000 0.231 223 S C 1.683 176.357 174.600 0.122 0.000 1.022 223 S CA 1.210 59.619 58.200 0.348 0.000 0.983 223 S CB -0.491 62.934 63.200 0.375 0.000 0.803 223 S HN 0.440 nan 8.310 nan 0.000 0.480 224 N N 1.361 120.102 118.700 0.068 0.000 2.166 224 N HA -0.064 4.675 4.740 -0.001 0.000 0.186 224 N C 1.749 177.232 175.510 -0.046 0.000 1.019 224 N CA 1.500 54.560 53.050 0.018 0.000 0.856 224 N CB -0.897 37.600 38.487 0.017 0.000 0.993 224 N HN 0.357 nan 8.380 nan 0.000 0.426 225 T N 0.697 115.187 114.554 -0.106 0.000 2.812 225 T HA -0.004 4.346 4.350 -0.001 0.000 0.264 225 T C 2.158 176.714 174.700 -0.241 0.000 1.042 225 T CA 0.631 62.623 62.100 -0.180 0.000 1.140 225 T CB -0.242 68.474 68.868 -0.253 0.000 0.870 225 T HN -0.027 nan 8.240 nan 0.000 0.445 226 V N 1.551 121.262 119.914 -0.339 0.000 2.407 226 V HA -0.113 4.007 4.120 -0.001 0.000 0.248 226 V C 2.374 178.294 176.094 -0.290 0.000 1.055 226 V CA 1.260 63.275 62.300 -0.474 0.000 1.049 226 V CB -0.651 30.602 31.823 -0.949 0.000 0.662 226 V HN 0.492 nan 8.190 nan 0.000 0.455 227 I N 1.017 121.501 120.570 -0.144 0.000 2.264 227 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 227 I C 2.464 178.559 176.117 -0.037 0.000 1.111 227 I CA 1.706 62.984 61.300 -0.037 0.000 1.382 227 I CB -0.794 37.222 38.000 0.026 0.000 1.060 227 I HN 0.439 nan 8.210 nan 0.000 0.418 228 G N -0.153 108.612 108.800 -0.057 0.000 2.625 228 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.214 228 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.214 228 G C 1.272 176.155 174.900 -0.028 0.000 1.132 228 G CA 0.260 45.334 45.100 -0.042 0.000 0.782 228 G HN 0.479 nan 8.290 nan 0.000 0.538 229 Q N -0.508 119.282 119.800 -0.018 0.000 2.139 229 Q HA 0.271 4.610 4.340 -0.001 0.000 0.219 229 Q C 0.080 176.157 176.000 0.128 0.000 0.805 229 Q CA -0.386 55.455 55.803 0.062 0.000 1.024 229 Q CB 0.689 29.504 28.738 0.129 0.000 1.163 229 Q HN 0.301 nan 8.270 nan 0.000 0.485 230 M N 1.544 121.182 119.600 0.064 0.000 2.217 230 M HA 0.205 4.684 4.480 -0.001 0.000 0.354 230 M C 0.402 176.727 176.300 0.042 0.000 1.225 230 M CA 0.362 55.714 55.300 0.086 0.000 1.137 230 M CB 0.342 32.983 32.600 0.070 0.000 1.576 230 M HN -0.058 nan 8.290 nan 0.000 0.461 231 K N 1.357 121.784 120.400 0.044 0.000 2.187 231 K HA 0.101 4.420 4.320 -0.001 0.000 0.247 231 K C 0.016 176.588 176.600 -0.047 0.000 1.019 231 K CA -0.421 55.862 56.287 -0.007 0.000 0.893 231 K CB 0.416 32.920 32.500 0.008 0.000 1.025 231 K HN 0.353 nan 8.250 nan 0.000 0.500 232 K N 0.883 121.199 120.400 -0.140 0.000 2.489 232 K HA -0.105 4.215 4.320 -0.001 0.000 0.278 232 K C -0.654 175.769 176.600 -0.295 0.000 1.000 232 K CA 0.490 56.551 56.287 -0.377 0.000 1.012 232 K CB -0.160 32.010 32.500 -0.549 0.000 0.903 232 K HN 0.500 nan 8.250 nan 0.000 0.485 233 F N -0.205 119.763 119.950 0.031 0.000 3.034 233 F HA -0.206 4.320 4.527 -0.001 0.000 0.286 233 F C 0.976 176.803 175.800 0.045 0.000 0.804 233 F CA 0.892 58.912 58.000 0.034 0.000 1.161 233 F CB -2.467 36.550 39.000 0.027 0.000 1.317 233 F HN 0.667 nan 8.300 nan 0.000 0.453 234 G N 0.705 109.596 108.800 0.152 0.000 2.474 234 G HA2 0.337 4.297 3.960 -0.001 0.000 0.233 234 G HA3 0.337 4.297 3.960 -0.001 0.000 0.233 234 G C 0.166 175.156 174.900 0.150 0.000 1.278 234 G CA -0.539 44.647 45.100 0.142 0.000 0.861 234 G HN 0.378 nan 8.290 nan 0.000 0.567 235 R N 0.730 121.318 120.500 0.146 0.000 2.393 235 R HA 0.418 4.757 4.340 -0.001 0.000 0.315 235 R C -0.308 176.074 176.300 0.137 0.000 0.952 235 R CA -0.490 55.687 56.100 0.127 0.000 0.842 235 R CB 1.813 32.175 30.300 0.103 0.000 1.163 235 R HN 0.415 nan 8.270 nan 0.000 0.450 236 I N 2.073 122.714 120.570 0.118 0.000 2.377 236 I HA 0.420 4.589 4.170 -0.001 0.000 0.293 236 I C 0.054 176.176 176.117 0.008 0.000 0.987 236 I CA -0.863 60.492 61.300 0.093 0.000 1.185 236 I CB 1.997 40.070 38.000 0.122 0.000 1.341 236 I HN 0.608 nan 8.210 nan 0.000 0.455 237 A N 7.855 130.622 122.820 -0.088 0.000 2.260 237 A HA 0.619 4.938 4.320 -0.001 0.000 0.312 237 A C -0.260 177.210 177.584 -0.190 0.000 1.321 237 A CA -0.413 51.552 52.037 -0.120 0.000 0.928 237 A CB -0.033 18.780 19.000 -0.311 0.000 1.158 237 A HN 0.715 nan 8.150 nan 0.000 0.542 238 I N 3.376 123.912 120.570 -0.058 0.000 2.269 238 I HA 0.067 4.236 4.170 -0.001 0.000 0.293 238 I C 1.022 176.998 176.117 -0.236 0.000 1.106 238 I CA -0.251 60.965 61.300 -0.139 0.000 1.248 238 I CB 0.794 38.752 38.000 -0.071 0.000 1.444 238 I HN 0.867 nan 8.210 nan 0.000 0.497 239 C N 4.576 123.690 119.300 -0.310 0.000 2.520 239 C HA 0.519 4.979 4.460 -0.001 0.000 0.291 239 C C 1.142 175.998 174.990 -0.223 0.000 1.364 239 C CA 0.613 59.367 59.018 -0.440 0.000 1.781 239 C CB -0.336 27.291 27.740 -0.189 0.000 2.171 239 C HN 0.793 nan 8.230 nan 0.000 0.516 240 G N -1.283 107.467 108.800 -0.083 0.000 2.708 240 G HA2 0.616 4.576 3.960 -0.001 0.000 0.289 240 G HA3 0.616 4.576 3.960 -0.001 0.000 0.289 240 G C -1.262 173.628 174.900 -0.016 0.000 1.416 240 G CA 0.305 45.430 45.100 0.041 0.000 0.829 240 G HN 0.970 nan 8.290 nan 0.000 0.480 241 A N 0.193 123.009 122.820 -0.007 0.000 3.365 241 A HA 0.456 4.776 4.320 -0.001 0.000 0.258 241 A C 0.940 178.134 177.584 -0.650 0.000 0.964 241 A CA -0.313 51.628 52.037 -0.160 0.000 0.988 241 A CB -0.208 18.809 19.000 0.028 0.000 1.193 241 A HN 0.868 nan 8.150 nan 0.000 0.508 242 I N 0.549 120.587 120.570 -0.888 0.000 2.423 242 I HA -0.230 3.939 4.170 -0.001 0.000 0.254 242 I C 2.435 178.167 176.117 -0.642 0.000 1.151 242 I CA 2.076 62.622 61.300 -1.256 0.000 1.421 242 I CB 0.231 37.868 38.000 -0.605 0.000 1.079 242 I HN 0.602 nan 8.210 nan 0.000 0.431 243 S N -0.634 114.844 115.700 -0.370 0.000 2.440 243 S HA -0.197 4.272 4.470 -0.001 0.000 0.238 243 S C 1.806 176.325 174.600 -0.136 0.000 1.010 243 S CA 1.549 59.636 58.200 -0.189 0.000 0.972 243 S CB -1.044 62.086 63.200 -0.117 0.000 0.774 243 S HN 0.678 nan 8.310 nan 0.000 0.501 244 T N -3.015 111.453 114.554 -0.143 0.000 3.022 244 T HA 0.238 4.587 4.350 -0.001 0.000 0.250 244 T C 1.288 176.051 174.700 0.104 0.000 1.060 244 T CA -0.257 61.841 62.100 -0.003 0.000 1.013 244 T CB -0.457 68.448 68.868 0.062 0.000 0.982 244 T HN 0.326 nan 8.240 nan 0.000 0.508 245 Y N 2.641 122.907 120.300 -0.056 0.000 2.352 245 Y HA 0.233 4.783 4.550 -0.001 0.000 0.292 245 Y C 1.871 177.710 175.900 -0.102 0.000 1.136 245 Y CA -0.296 57.775 58.100 -0.048 0.000 1.227 245 Y CB -0.612 37.834 38.460 -0.023 0.000 0.991 245 Y HN 0.365 nan 8.280 nan 0.000 0.545 246 N N 0.848 119.502 118.700 -0.077 0.000 2.238 246 N HA 0.041 4.780 4.740 -0.001 0.000 0.222 246 N C 0.126 175.500 175.510 -0.227 0.000 1.133 246 N CA -0.120 52.761 53.050 -0.282 0.000 0.854 246 N CB 0.453 38.431 38.487 -0.850 0.000 1.041 246 N HN 0.421 nan 8.380 nan 0.000 0.510 247 R N 0.762 121.204 120.500 -0.098 0.000 2.643 247 R HA 0.124 4.464 4.340 -0.001 0.000 0.270 247 R C 0.509 176.786 176.300 -0.038 0.000 1.061 247 R CA 0.293 56.355 56.100 -0.063 0.000 1.107 247 R CB -0.056 30.232 30.300 -0.019 0.000 0.999 247 R HN -0.114 nan 8.270 nan 0.000 0.460 248 T N -1.248 113.291 114.554 -0.025 0.000 3.228 248 T HA 0.369 4.718 4.350 -0.001 0.000 0.278 248 T C 0.387 175.089 174.700 0.003 0.000 1.014 248 T CA -0.058 62.038 62.100 -0.006 0.000 0.904 248 T CB 0.578 69.447 68.868 0.001 0.000 1.110 248 T HN 0.778 nan 8.240 nan 0.000 0.541 249 G N 1.613 110.414 108.800 0.003 0.000 2.782 249 G HA2 0.706 4.665 3.960 -0.001 0.000 0.304 249 G HA3 0.706 4.665 3.960 -0.001 0.000 0.304 249 G C -3.038 171.867 174.900 0.008 0.000 1.315 249 G CA -1.243 43.862 45.100 0.007 0.000 0.791 249 G HN 0.142 nan 8.290 nan 0.000 0.519 250 P HA 0.377 nan 4.420 nan 0.000 0.274 250 P C 0.010 177.319 177.300 0.015 0.000 1.246 250 P CA -0.478 62.629 63.100 0.012 0.000 0.795 250 P CB 0.817 32.524 31.700 0.011 0.000 1.006 251 L N 2.304 123.538 121.223 0.018 0.000 2.506 251 L HA 0.097 4.436 4.340 -0.001 0.000 0.281 251 L C -1.148 175.734 176.870 0.021 0.000 1.228 251 L CA -1.237 53.615 54.840 0.021 0.000 0.850 251 L CB -0.764 41.310 42.059 0.025 0.000 1.110 251 L HN 0.394 nan 8.230 nan 0.000 0.496 252 P HA 0.173 nan 4.420 nan 0.000 0.274 252 P C -2.559 174.756 177.300 0.024 0.000 1.260 252 P CA -1.105 62.009 63.100 0.024 0.000 0.793 252 P CB -0.611 31.107 31.700 0.029 0.000 1.048 253 P HA 0.073 nan 4.420 nan 0.000 0.267 253 P C 0.684 177.999 177.300 0.025 0.000 1.200 253 P CA 0.343 63.456 63.100 0.021 0.000 0.772 253 P CB -0.047 31.663 31.700 0.017 0.000 0.855 254 G N 3.198 112.012 108.800 0.024 0.000 2.712 254 G HA2 0.322 4.282 3.960 -0.001 0.000 0.258 254 G HA3 0.322 4.282 3.960 -0.001 0.000 0.258 254 G C -2.362 172.555 174.900 0.028 0.000 1.241 254 G CA -0.759 44.358 45.100 0.029 0.000 0.923 254 G HN 0.369 nan 8.290 nan 0.000 0.548 255 P HA 0.285 nan 4.420 nan 0.000 0.274 255 P C -2.604 174.708 177.300 0.021 0.000 1.237 255 P CA -1.549 61.569 63.100 0.030 0.000 0.793 255 P CB 0.089 31.815 31.700 0.043 0.000 0.977 256 P HA 0.181 nan 4.420 nan 0.000 0.269 256 P C -2.052 175.253 177.300 0.010 0.000 1.252 256 P CA -1.324 61.781 63.100 0.008 0.000 0.780 256 P CB -0.424 31.276 31.700 0.000 0.000 0.829 257 P HA -0.233 nan 4.420 nan 0.000 0.216 257 P C 1.633 178.938 177.300 0.008 0.000 1.150 257 P CA 1.954 65.062 63.100 0.012 0.000 0.843 257 P CB -0.287 31.421 31.700 0.012 0.000 0.787 258 E N -0.099 120.103 120.200 0.003 0.000 2.118 258 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 258 E C 1.886 178.483 176.600 -0.006 0.000 0.992 258 E CA 1.582 57.981 56.400 -0.001 0.000 0.804 258 E CB -1.610 28.087 29.700 -0.004 0.000 0.741 258 E HN 0.273 nan 8.360 nan 0.000 0.458 259 I N 0.069 120.636 120.570 -0.005 0.000 2.333 259 I HA -0.146 4.023 4.170 -0.001 0.000 0.246 259 I C 2.570 178.684 176.117 -0.005 0.000 1.106 259 I CA 0.731 62.025 61.300 -0.010 0.000 1.411 259 I CB -0.003 37.991 38.000 -0.010 0.000 1.082 259 I HN 0.198 nan 8.210 nan 0.000 0.420 260 V N 1.296 121.215 119.914 0.008 0.000 2.332 260 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 260 V C 2.293 178.396 176.094 0.014 0.000 1.055 260 V CA 1.897 64.208 62.300 0.019 0.000 1.038 260 V CB -0.403 31.438 31.823 0.029 0.000 0.651 260 V HN 0.320 nan 8.190 nan 0.000 0.450 261 I N -1.443 119.133 120.570 0.009 0.000 2.193 261 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 261 I C 2.631 178.743 176.117 -0.007 0.000 1.084 261 I CA 1.933 63.239 61.300 0.010 0.000 1.365 261 I CB -0.506 37.500 38.000 0.010 0.000 1.064 261 I HN 0.348 nan 8.210 nan 0.000 0.410 262 Y N 0.552 120.840 120.300 -0.020 0.000 2.224 262 Y HA -0.192 4.358 4.550 -0.001 0.000 0.289 262 Y C 2.539 178.391 175.900 -0.080 0.000 1.146 262 Y CA 1.331 59.407 58.100 -0.040 0.000 1.182 262 Y CB -0.258 38.181 38.460 -0.035 0.000 0.983 262 Y HN 0.346 nan 8.280 nan 0.000 0.524 263 Q N -0.470 119.283 119.800 -0.079 0.000 2.425 263 Q HA 0.011 4.350 4.340 -0.001 0.000 0.204 263 Q C 0.291 176.197 176.000 -0.158 0.000 0.933 263 Q CA 0.799 56.522 55.803 -0.133 0.000 0.939 263 Q CB -0.250 28.439 28.738 -0.081 0.000 1.044 263 Q HN 0.763 nan 8.270 nan 0.000 0.513 264 E N 0.828 120.990 120.200 -0.064 0.000 2.252 264 E HA -0.202 4.148 4.350 -0.001 0.000 0.218 264 E C -0.719 175.942 176.600 0.101 0.000 1.253 264 E CA 0.024 56.441 56.400 0.028 0.000 0.705 264 E CB -1.860 27.873 29.700 0.056 0.000 1.172 264 E HN 0.343 nan 8.360 nan 0.000 0.369 265 L N 0.248 121.514 121.223 0.071 0.000 2.439 265 L HA 0.305 4.644 4.340 -0.001 0.000 0.269 265 L C 1.007 177.945 176.870 0.113 0.000 1.179 265 L CA 0.040 54.938 54.840 0.098 0.000 0.828 265 L CB 0.574 42.680 42.059 0.079 0.000 1.106 265 L HN 0.150 nan 8.230 nan 0.000 0.467 266 R N 3.419 123.993 120.500 0.122 0.000 2.310 266 R HA 0.552 4.891 4.340 -0.001 0.000 0.324 266 R C -1.275 175.080 176.300 0.092 0.000 0.955 266 R CA -0.503 55.659 56.100 0.103 0.000 0.830 266 R CB 0.938 31.300 30.300 0.104 0.000 1.154 266 R HN 0.621 nan 8.270 nan 0.000 0.458 267 M N 3.495 123.142 119.600 0.078 0.000 2.181 267 M HA 0.328 4.807 4.480 -0.001 0.000 0.323 267 M C -0.835 175.502 176.300 0.063 0.000 1.004 267 M CA -0.404 54.938 55.300 0.069 0.000 0.941 267 M CB 2.199 34.838 32.600 0.065 0.000 1.579 267 M HN 0.497 nan 8.290 nan 0.000 0.427 268 E N 2.270 122.512 120.200 0.069 0.000 2.256 268 E HA 0.732 5.081 4.350 -0.001 0.000 0.268 268 E C -1.521 175.158 176.600 0.132 0.000 0.877 268 E CA -0.578 55.878 56.400 0.092 0.000 0.757 268 E CB 1.985 31.748 29.700 0.104 0.000 1.183 268 E HN 0.808 nan 8.360 nan 0.000 0.418 269 A N 3.395 126.280 122.820 0.109 0.000 2.293 269 A HA 0.741 5.060 4.320 -0.001 0.000 0.302 269 A C -0.929 176.777 177.584 0.202 0.000 1.119 269 A CA -0.436 51.652 52.037 0.085 0.000 0.823 269 A CB 0.193 19.186 19.000 -0.011 0.000 1.097 269 A HN 0.553 nan 8.150 nan 0.000 0.491 270 F N -0.943 119.021 119.950 0.024 0.000 2.645 270 F HA 0.712 5.238 4.527 -0.001 0.000 0.310 270 F C -1.291 174.548 175.800 0.064 0.000 1.102 270 F CA -1.359 56.680 58.000 0.065 0.000 0.952 270 F CB 1.094 40.227 39.000 0.222 0.000 1.326 270 F HN 0.319 nan 8.300 nan 0.000 0.456 271 V N 2.870 122.831 119.914 0.078 0.000 2.448 271 V HA 0.243 4.363 4.120 -0.001 0.000 0.295 271 V C 0.761 176.978 176.094 0.205 0.000 1.025 271 V CA -0.458 61.843 62.300 0.001 0.000 0.859 271 V CB 1.423 33.242 31.823 -0.008 0.000 0.988 271 V HN 1.005 nan 8.190 nan 0.000 0.431 272 V N 5.437 125.428 119.914 0.128 0.000 2.453 272 V HA -0.254 3.865 4.120 -0.001 0.000 0.252 272 V C 1.745 177.935 176.094 0.160 0.000 1.068 272 V CA 2.319 64.772 62.300 0.255 0.000 1.070 272 V CB -0.490 31.348 31.823 0.025 0.000 0.664 272 V HN 0.963 nan 8.190 nan 0.000 0.461 273 Y N 0.299 120.706 120.300 0.179 0.000 2.639 273 Y HA 0.003 4.552 4.550 -0.001 0.000 0.297 273 Y C 2.487 178.381 175.900 -0.009 0.000 1.151 273 Y CA 1.018 59.167 58.100 0.082 0.000 1.335 273 Y CB -0.815 37.654 38.460 0.015 0.000 0.994 273 Y HN 0.241 nan 8.280 nan 0.000 0.548 274 R N 0.029 120.525 120.500 -0.006 0.000 2.117 274 R HA -0.165 4.174 4.340 -0.001 0.000 0.243 274 R C -0.124 175.905 176.300 -0.451 0.000 1.143 274 R CA 1.031 56.914 56.100 -0.363 0.000 0.968 274 R CB -0.148 29.650 30.300 -0.836 0.000 0.863 274 R HN 0.269 nan 8.270 nan 0.000 0.444 275 W N 2.216 123.389 121.300 -0.211 0.000 2.332 275 W HA 0.260 4.920 4.660 -0.001 0.000 0.306 275 W C 0.018 176.456 176.519 -0.135 0.000 1.149 275 W CA -0.521 56.616 57.345 -0.347 0.000 1.271 275 W CB 0.997 29.832 29.460 -1.041 0.000 1.243 275 W HN 0.195 nan 8.180 nan 0.000 0.459 276 Q N 0.706 120.557 119.800 0.085 0.000 2.873 276 Q HA 0.607 4.946 4.340 -0.001 0.000 0.297 276 Q C 0.735 176.788 176.000 0.088 0.000 1.064 276 Q CA -0.310 55.546 55.803 0.088 0.000 0.816 276 Q CB 1.383 30.147 28.738 0.043 0.000 1.481 276 Q HN 0.624 nan 8.270 nan 0.000 0.488 277 G N 1.314 110.157 108.800 0.072 0.000 2.583 277 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.292 277 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.292 277 G C 0.418 175.365 174.900 0.078 0.000 1.203 277 G CA 0.653 45.791 45.100 0.063 0.000 0.987 277 G HN 0.636 nan 8.290 nan 0.000 0.554 278 D N 0.760 121.205 120.400 0.075 0.000 2.123 278 D HA 0.108 4.748 4.640 -0.001 0.000 0.200 278 D C 2.858 179.222 176.300 0.107 0.000 0.976 278 D CA 1.880 55.925 54.000 0.075 0.000 0.831 278 D CB -0.715 40.122 40.800 0.063 0.000 0.974 278 D HN 0.729 nan 8.370 nan 0.000 0.469 279 A N 1.335 124.248 122.820 0.155 0.000 1.908 279 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 279 A C 2.201 179.972 177.584 0.311 0.000 1.181 279 A CA 1.741 53.930 52.037 0.254 0.000 0.627 279 A CB -0.550 18.642 19.000 0.319 0.000 0.818 279 A HN 0.134 nan 8.150 nan 0.000 0.445 280 R N -1.114 119.536 120.500 0.249 0.000 2.066 280 R HA -0.182 4.157 4.340 -0.001 0.000 0.232 280 R C 2.409 178.769 176.300 0.101 0.000 1.131 280 R CA 1.815 58.061 56.100 0.242 0.000 0.955 280 R CB -0.292 30.124 30.300 0.194 0.000 0.851 280 R HN 0.521 nan 8.270 nan 0.000 0.432 281 Q N 0.924 120.767 119.800 0.072 0.000 2.084 281 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 281 Q C 1.895 177.876 176.000 -0.032 0.000 0.978 281 Q CA 1.987 57.805 55.803 0.024 0.000 0.844 281 Q CB -0.048 28.711 28.738 0.034 0.000 0.898 281 Q HN 0.230 nan 8.270 nan 0.000 0.426 282 K N -0.890 119.495 120.400 -0.025 0.000 2.026 282 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 282 K C 1.901 178.356 176.600 -0.241 0.000 1.048 282 K CA 1.234 57.472 56.287 -0.081 0.000 0.929 282 K CB -0.296 32.199 32.500 -0.009 0.000 0.713 282 K HN 0.246 nan 8.250 nan 0.000 0.439 283 A N 1.470 124.059 122.820 -0.386 0.000 1.908 283 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 283 A C 2.145 179.337 177.584 -0.655 0.000 1.181 283 A CA 1.348 52.776 52.037 -1.014 0.000 0.627 283 A CB -0.634 17.439 19.000 -1.546 0.000 0.818 283 A HN 0.331 nan 8.150 nan 0.000 0.445 284 L N -0.795 120.233 121.223 -0.324 0.000 2.017 284 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 284 L C 2.630 179.382 176.870 -0.195 0.000 1.073 284 L CA 1.917 56.650 54.840 -0.179 0.000 0.745 284 L CB -0.450 41.586 42.059 -0.038 0.000 0.894 284 L HN 0.367 nan 8.230 nan 0.000 0.432 285 K N -0.246 120.036 120.400 -0.197 0.000 2.057 285 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 285 K C 1.729 178.127 176.600 -0.337 0.000 1.049 285 K CA 1.536 57.699 56.287 -0.206 0.000 0.931 285 K CB -0.198 32.211 32.500 -0.151 0.000 0.714 285 K HN 0.257 nan 8.250 nan 0.000 0.440 286 D N 1.074 121.190 120.400 -0.473 0.000 2.123 286 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 286 D C 1.931 177.670 176.300 -0.936 0.000 0.992 286 D CA 1.021 54.498 54.000 -0.871 0.000 0.833 286 D CB -0.225 40.010 40.800 -0.941 0.000 0.954 286 D HN 0.101 nan 8.370 nan 0.000 0.455 287 L N -0.009 120.918 121.223 -0.493 0.000 2.017 287 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 287 L C 2.397 179.196 176.870 -0.118 0.000 1.073 287 L CA 0.523 55.272 54.840 -0.152 0.000 0.745 287 L CB -0.395 41.623 42.059 -0.068 0.000 0.894 287 L HN 0.085 nan 8.230 nan 0.000 0.432 288 L N 0.342 121.446 121.223 -0.197 0.000 2.012 288 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 288 L C 2.575 179.340 176.870 -0.174 0.000 1.073 288 L CA 1.882 56.588 54.840 -0.223 0.000 0.748 288 L CB -0.676 41.214 42.059 -0.282 0.000 0.891 288 L HN 0.166 nan 8.230 nan 0.000 0.431 289 K N -1.298 118.971 120.400 -0.217 0.000 1.991 289 K HA -0.248 4.071 4.320 -0.001 0.000 0.212 289 K C 2.070 178.672 176.600 0.004 0.000 1.049 289 K CA 2.148 58.341 56.287 -0.157 0.000 0.932 289 K CB -0.479 31.870 32.500 -0.251 0.000 0.717 289 K HN 0.393 nan 8.250 nan 0.000 0.441 290 W N 0.801 122.086 121.300 -0.025 0.000 2.321 290 W HA -0.169 4.491 4.660 -0.001 0.000 0.306 290 W C 2.154 178.670 176.519 -0.006 0.000 1.217 290 W CA 0.524 57.863 57.345 -0.011 0.000 1.257 290 W CB -1.168 28.293 29.460 0.002 0.000 1.145 290 W HN -0.012 nan 8.180 nan 0.000 0.509 291 V N 0.644 120.678 119.914 0.200 0.000 2.295 291 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 291 V C 2.424 178.572 176.094 0.090 0.000 1.049 291 V CA 1.616 63.996 62.300 0.135 0.000 1.024 291 V CB -1.090 30.768 31.823 0.058 0.000 0.648 291 V HN 0.082 nan 8.190 nan 0.000 0.447 292 L N -0.347 120.890 121.223 0.024 0.000 2.083 292 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 292 L C 2.487 179.379 176.870 0.036 0.000 1.083 292 L CA 1.710 56.552 54.840 0.004 0.000 0.752 292 L CB -0.616 41.415 42.059 -0.046 0.000 0.899 292 L HN 0.419 nan 8.230 nan 0.000 0.433 293 E N -0.407 119.833 120.200 0.066 0.000 2.418 293 E HA -0.062 4.287 4.350 -0.001 0.000 0.197 293 E C 1.480 178.117 176.600 0.061 0.000 1.026 293 E CA 0.545 56.988 56.400 0.072 0.000 0.862 293 E CB 0.034 29.803 29.700 0.115 0.000 0.799 293 E HN 0.606 nan 8.360 nan 0.000 0.518 294 G N 1.428 110.270 108.800 0.070 0.000 2.176 294 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.253 294 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.253 294 G C 0.907 175.825 174.900 0.029 0.000 0.979 294 G CA 0.622 45.747 45.100 0.041 0.000 0.641 294 G HN 0.215 nan 8.290 nan 0.000 0.530 295 K N -0.495 119.934 120.400 0.048 0.000 2.097 295 K HA 0.107 4.426 4.320 -0.001 0.000 0.206 295 K C 1.075 177.661 176.600 -0.023 0.000 1.049 295 K CA 0.972 57.246 56.287 -0.022 0.000 0.933 295 K CB 0.138 32.587 32.500 -0.086 0.000 0.717 295 K HN 0.510 nan 8.250 nan 0.000 0.442 296 I N 1.984 122.599 120.570 0.076 0.000 2.362 296 I HA 0.092 4.262 4.170 -0.001 0.000 0.289 296 I C -0.234 175.950 176.117 0.111 0.000 0.994 296 I CA -0.562 60.796 61.300 0.096 0.000 1.158 296 I CB 1.702 39.805 38.000 0.172 0.000 1.315 296 I HN 0.042 nan 8.210 nan 0.000 0.451 297 Q N 5.677 125.521 119.800 0.074 0.000 2.230 297 Q HA 0.364 4.703 4.340 -0.001 0.000 0.248 297 Q C -1.297 174.785 176.000 0.137 0.000 0.915 297 Q CA -0.709 55.121 55.803 0.045 0.000 0.900 297 Q CB 1.946 30.664 28.738 -0.033 0.000 1.229 297 Q HN 0.548 nan 8.270 nan 0.000 0.439 298 Y N -1.075 119.270 120.300 0.074 0.000 2.387 298 Y HA 0.703 5.252 4.550 -0.001 0.000 0.336 298 Y C -0.751 175.196 175.900 0.078 0.000 1.067 298 Y CA -1.116 57.027 58.100 0.071 0.000 1.114 298 Y CB 1.217 39.700 38.460 0.039 0.000 1.208 298 Y HN 0.406 nan 8.280 nan 0.000 0.458 299 K N 2.594 123.106 120.400 0.187 0.000 2.427 299 K HA 0.406 4.726 4.320 -0.001 0.000 0.252 299 K C -1.481 175.181 176.600 0.104 0.000 0.931 299 K CA -0.588 55.744 56.287 0.075 0.000 0.793 299 K CB 1.826 34.242 32.500 -0.141 0.000 1.211 299 K HN 0.917 nan 8.250 nan 0.000 0.426 300 E N 1.971 122.238 120.200 0.112 0.000 2.227 300 E HA 0.167 4.516 4.350 -0.001 0.000 0.268 300 E C -1.616 175.046 176.600 0.103 0.000 0.907 300 E CA -0.950 55.509 56.400 0.098 0.000 0.786 300 E CB 1.941 31.685 29.700 0.073 0.000 1.191 300 E HN 0.407 nan 8.360 nan 0.000 0.411 301 Y N 3.332 123.617 120.300 -0.026 0.000 2.478 301 Y HA 0.335 4.884 4.550 -0.001 0.000 0.329 301 Y C -0.988 174.903 175.900 -0.016 0.000 0.967 301 Y CA -0.625 57.453 58.100 -0.036 0.000 1.255 301 Y CB 0.316 38.744 38.460 -0.053 0.000 1.103 301 Y HN 0.374 nan 8.280 nan 0.000 0.497 302 I N 7.840 128.276 120.570 -0.224 0.000 2.312 302 I HA 0.277 4.446 4.170 -0.001 0.000 0.290 302 I C -0.735 175.249 176.117 -0.222 0.000 1.008 302 I CA -0.733 60.491 61.300 -0.127 0.000 1.226 302 I CB 1.120 39.103 38.000 -0.027 0.000 1.371 302 I HN 0.461 nan 8.210 nan 0.000 0.468 303 I N 6.042 126.524 120.570 -0.147 0.000 2.359 303 I HA 0.198 4.367 4.170 -0.001 0.000 0.294 303 I C 0.412 176.492 176.117 -0.062 0.000 0.987 303 I CA -0.270 60.947 61.300 -0.138 0.000 1.225 303 I CB 1.136 39.065 38.000 -0.118 0.000 1.366 303 I HN 0.429 nan 8.210 nan 0.000 0.466 304 E N 4.783 124.951 120.200 -0.052 0.000 2.174 304 E HA 0.604 4.954 4.350 -0.001 0.000 0.282 304 E C -0.055 176.546 176.600 0.001 0.000 0.992 304 E CA -0.370 56.019 56.400 -0.018 0.000 0.803 304 E CB 1.567 31.255 29.700 -0.019 0.000 1.090 304 E HN 0.844 nan 8.360 nan 0.000 0.396 305 G N 2.675 111.492 108.800 0.028 0.000 3.355 305 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.686 305 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.686 305 G C -0.085 174.898 174.900 0.137 0.000 1.097 305 G CA -0.538 44.610 45.100 0.080 0.000 0.881 305 G HN 0.543 nan 8.290 nan 0.000 0.550 306 F N 1.750 121.725 119.950 0.041 0.000 2.192 306 F HA -0.174 4.352 4.527 -0.001 0.000 0.301 306 F C 2.627 178.607 175.800 0.300 0.000 1.079 306 F CA 2.555 60.625 58.000 0.116 0.000 1.303 306 F CB 0.329 39.384 39.000 0.091 0.000 1.024 306 F HN 0.668 nan 8.300 nan 0.000 0.494 307 E N -0.712 119.681 120.200 0.321 0.000 2.347 307 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 307 E C 0.690 177.448 176.600 0.262 0.000 1.008 307 E CA 0.866 57.490 56.400 0.373 0.000 0.852 307 E CB -0.772 29.084 29.700 0.259 0.000 0.783 307 E HN 0.468 nan 8.360 nan 0.000 0.505 308 N N 0.398 119.135 118.700 0.061 0.000 2.235 308 N HA 0.119 4.858 4.740 -0.001 0.000 0.209 308 N C 1.372 176.729 175.510 -0.255 0.000 1.122 308 N CA 0.011 53.015 53.050 -0.077 0.000 0.845 308 N CB 0.184 38.642 38.487 -0.049 0.000 1.004 308 N HN 0.205 nan 8.380 nan 0.000 0.499 309 M N 1.338 120.694 119.600 -0.407 0.000 2.108 309 M HA -0.046 4.434 4.480 -0.001 0.000 0.261 309 M C -1.059 174.773 176.300 -0.779 0.000 1.066 309 M CA 1.960 56.859 55.300 -0.667 0.000 1.107 309 M CB -0.586 31.462 32.600 -0.920 0.000 1.356 309 M HN -0.097 nan 8.290 nan 0.000 0.406 310 P HA -0.055 nan 4.420 nan 0.000 0.216 310 P C 1.038 178.061 177.300 -0.462 0.000 1.153 310 P CA 2.031 64.578 63.100 -0.921 0.000 0.848 310 P CB -0.253 30.530 31.700 -1.530 0.000 0.787 311 A N 0.067 122.673 122.820 -0.356 0.000 1.972 311 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 311 A C 2.293 179.801 177.584 -0.127 0.000 1.169 311 A CA 2.045 53.972 52.037 -0.182 0.000 0.635 311 A CB -1.579 17.348 19.000 -0.123 0.000 0.810 311 A HN 0.194 nan 8.150 nan 0.000 0.446 312 A N -1.119 121.608 122.820 -0.154 0.000 1.933 312 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 312 A C 2.010 179.584 177.584 -0.017 0.000 1.175 312 A CA 1.598 53.592 52.037 -0.071 0.000 0.628 312 A CB -0.647 18.277 19.000 -0.126 0.000 0.814 312 A HN 0.701 nan 8.150 nan 0.000 0.444 313 F N 0.213 120.027 119.950 -0.228 0.000 2.113 313 F HA -0.088 4.438 4.527 -0.001 0.000 0.297 313 F C 2.235 177.994 175.800 -0.069 0.000 1.103 313 F CA 1.891 59.818 58.000 -0.122 0.000 1.248 313 F CB -0.423 38.553 39.000 -0.041 0.000 0.999 313 F HN 0.144 nan 8.300 nan 0.000 0.475 314 M N 0.014 119.490 119.600 -0.207 0.000 2.132 314 M HA -0.083 4.397 4.480 -0.001 0.000 0.263 314 M C 2.478 178.646 176.300 -0.221 0.000 1.065 314 M CA 1.663 56.797 55.300 -0.276 0.000 1.122 314 M CB -1.217 31.301 32.600 -0.136 0.000 1.365 314 M HN 0.335 nan 8.290 nan 0.000 0.411 315 G N 0.216 108.931 108.800 -0.142 0.000 2.440 315 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 315 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 315 G C 1.554 176.359 174.900 -0.159 0.000 1.154 315 G CA 0.842 45.870 45.100 -0.119 0.000 0.767 315 G HN 0.422 nan 8.290 nan 0.000 0.552 316 M N -0.035 119.483 119.600 -0.136 0.000 2.159 316 M HA 0.073 4.553 4.480 -0.001 0.000 0.263 316 M C 2.387 178.604 176.300 -0.137 0.000 1.063 316 M CA 1.246 56.466 55.300 -0.135 0.000 1.110 316 M CB -0.166 32.403 32.600 -0.052 0.000 1.374 316 M HN 0.213 nan 8.290 nan 0.000 0.411 317 L N -0.001 121.114 121.223 -0.180 0.000 2.201 317 L HA -0.161 4.179 4.340 -0.001 0.000 0.212 317 L C 2.047 178.879 176.870 -0.064 0.000 1.105 317 L CA 0.778 55.549 54.840 -0.116 0.000 0.775 317 L CB -0.533 41.419 42.059 -0.177 0.000 0.913 317 L HN 0.194 nan 8.230 nan 0.000 0.440 318 K N 0.116 120.408 120.400 -0.180 0.000 2.404 318 K HA 0.168 4.488 4.320 -0.001 0.000 0.194 318 K C 1.138 177.640 176.600 -0.163 0.000 1.023 318 K CA 0.748 56.894 56.287 -0.234 0.000 1.094 318 K CB 0.515 32.822 32.500 -0.323 0.000 0.841 318 K HN 0.336 nan 8.250 nan 0.000 0.523 319 G N 2.117 110.827 108.800 -0.149 0.000 2.132 319 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.234 319 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.234 319 G C 0.347 175.118 174.900 -0.214 0.000 0.989 319 G CA 0.370 45.380 45.100 -0.150 0.000 0.676 319 G HN 0.226 nan 8.290 nan 0.000 0.522 320 D N 0.703 120.944 120.400 -0.265 0.000 2.264 320 D HA -0.019 4.620 4.640 -0.001 0.000 0.208 320 D C 1.448 177.322 176.300 -0.711 0.000 0.966 320 D CA 1.053 54.846 54.000 -0.345 0.000 0.864 320 D CB -0.023 40.636 40.800 -0.234 0.000 0.933 320 D HN 0.789 nan 8.370 nan 0.000 0.499 321 N N 1.264 119.498 118.700 -0.777 0.000 2.499 321 N HA 0.147 4.887 4.740 -0.001 0.000 0.281 321 N C -0.767 174.425 175.510 -0.529 0.000 1.098 321 N CA -0.501 51.898 53.050 -1.086 0.000 0.979 321 N CB 2.143 40.264 38.487 -0.611 0.000 1.121 321 N HN -0.077 nan 8.380 nan 0.000 0.466 322 L N 1.695 122.681 121.223 -0.396 0.000 2.294 322 L HA 0.584 4.923 4.340 -0.001 0.000 0.283 322 L C 0.636 177.414 176.870 -0.153 0.000 1.015 322 L CA 0.676 55.375 54.840 -0.235 0.000 0.831 322 L CB 0.162 42.069 42.059 -0.253 0.000 1.217 322 L HN 1.064 nan 8.230 nan 0.000 0.420 323 G N 3.842 112.572 108.800 -0.117 0.000 2.681 323 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.220 323 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.220 323 G C -0.676 174.236 174.900 0.019 0.000 1.353 323 G CA -0.162 44.921 45.100 -0.028 0.000 0.872 323 G HN 0.928 nan 8.290 nan 0.000 0.557 324 K N 0.590 121.027 120.400 0.061 0.000 2.379 324 K HA 0.538 4.858 4.320 -0.001 0.000 0.284 324 K C 0.675 177.334 176.600 0.099 0.000 1.044 324 K CA 0.618 56.949 56.287 0.073 0.000 0.974 324 K CB 0.084 32.628 32.500 0.074 0.000 0.962 324 K HN 0.656 nan 8.250 nan 0.000 0.474 325 T N 5.821 120.435 114.554 0.100 0.000 2.834 325 T HA 0.285 4.635 4.350 -0.001 0.000 0.298 325 T C -0.081 174.672 174.700 0.088 0.000 0.966 325 T CA -0.233 61.954 62.100 0.144 0.000 1.141 325 T CB 0.080 69.017 68.868 0.115 0.000 0.905 325 T HN 0.327 nan 8.240 nan 0.000 0.535 326 I N 3.462 124.080 120.570 0.079 0.000 2.619 326 I HA 0.332 4.501 4.170 -0.001 0.000 0.292 326 I C -0.383 175.767 176.117 0.054 0.000 1.100 326 I CA -0.969 60.367 61.300 0.059 0.000 1.043 326 I CB 2.188 40.217 38.000 0.048 0.000 1.239 326 I HN 0.316 nan 8.210 nan 0.000 0.420 327 V N 5.994 125.935 119.914 0.045 0.000 2.370 327 V HA 0.315 4.434 4.120 -0.001 0.000 0.279 327 V C 0.339 176.500 176.094 0.113 0.000 1.029 327 V CA -0.833 61.480 62.300 0.021 0.000 0.870 327 V CB 1.672 33.444 31.823 -0.085 0.000 0.984 327 V HN 0.616 nan 8.190 nan 0.000 0.451 328 K N 4.458 124.916 120.400 0.096 0.000 2.262 328 K HA 0.659 4.979 4.320 -0.001 0.000 0.282 328 K C 0.336 176.890 176.600 -0.076 0.000 1.066 328 K CA -0.304 55.974 56.287 -0.015 0.000 0.901 328 K CB 1.005 33.522 32.500 0.030 0.000 1.089 328 K HN 0.823 nan 8.250 nan 0.000 0.476 329 A N 0.000 122.735 122.820 -0.142 0.000 2.254 329 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 329 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 329 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486