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 2st1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.546 177.584 -0.063 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 Q N 1.301 121.068 119.800 -0.054 0.000 2.274 2 Q HA 0.736 5.075 4.340 -0.001 0.000 0.260 2 Q C -0.094 175.868 176.000 -0.062 0.000 0.974 2 Q CA -0.200 55.560 55.803 -0.072 0.000 0.876 2 Q CB 1.392 30.103 28.738 -0.046 0.000 1.297 2 Q HN 1.170 nan 8.270 nan 0.000 0.446 3 S N 1.309 116.960 115.700 -0.082 0.000 2.578 3 S HA 0.629 5.099 4.470 -0.001 0.000 0.301 3 S C -0.583 174.003 174.600 -0.024 0.000 1.091 3 S CA -0.829 57.344 58.200 -0.046 0.000 1.032 3 S CB 1.728 64.898 63.200 -0.049 0.000 1.064 3 S HN 0.420 nan 8.310 nan 0.000 0.508 4 V N 2.969 122.889 119.914 0.010 0.000 2.333 4 V HA 0.371 4.490 4.120 -0.001 0.000 0.274 4 V C -2.285 173.838 176.094 0.048 0.000 1.028 4 V CA -1.704 60.613 62.300 0.028 0.000 0.851 4 V CB 0.368 32.216 31.823 0.042 0.000 1.000 4 V HN 0.784 nan 8.190 nan 0.000 0.456 5 P HA -0.009 nan 4.420 nan 0.000 0.266 5 P C 0.328 177.690 177.300 0.105 0.000 1.195 5 P CA 0.017 63.166 63.100 0.082 0.000 0.768 5 P CB 0.429 32.168 31.700 0.066 0.000 0.838 6 Y N 2.991 123.325 120.300 0.057 0.000 2.274 6 Y HA -0.138 4.411 4.550 -0.002 0.000 0.290 6 Y C 2.269 178.207 175.900 0.063 0.000 1.145 6 Y CA 2.326 60.455 58.100 0.048 0.000 1.203 6 Y CB -0.849 37.633 38.460 0.037 0.000 0.984 6 Y HN 0.482 nan 8.280 nan 0.000 0.533 7 G N -0.568 108.201 108.800 -0.053 0.000 2.450 7 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.220 7 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.220 7 G C 1.699 176.580 174.900 -0.032 0.000 1.130 7 G CA 1.350 46.405 45.100 -0.076 0.000 0.760 7 G HN 0.373 nan 8.290 nan 0.000 0.557 8 V N 0.845 120.780 119.914 0.035 0.000 2.358 8 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 8 V C 3.066 179.096 176.094 -0.106 0.000 1.047 8 V CA 2.205 64.516 62.300 0.018 0.000 1.035 8 V CB -0.494 31.345 31.823 0.026 0.000 0.658 8 V HN 0.358 nan 8.190 nan 0.000 0.452 9 S N -0.990 114.587 115.700 -0.206 0.000 2.383 9 S HA -0.247 4.222 4.470 -0.001 0.000 0.227 9 S C 1.999 176.406 174.600 -0.322 0.000 1.026 9 S CA 1.484 59.542 58.200 -0.238 0.000 0.981 9 S CB -0.293 62.773 63.200 -0.223 0.000 0.818 9 S HN 0.652 nan 8.310 nan 0.000 0.472 10 Q N 0.742 120.211 119.800 -0.552 0.000 2.181 10 Q HA -0.112 4.227 4.340 -0.001 0.000 0.205 10 Q C 1.757 177.643 176.000 -0.190 0.000 0.980 10 Q CA 1.362 56.899 55.803 -0.444 0.000 0.862 10 Q CB -0.193 28.226 28.738 -0.533 0.000 0.905 10 Q HN 0.797 nan 8.270 nan 0.000 0.429 11 I N -3.437 117.049 120.570 -0.139 0.000 3.875 11 I HA 0.182 4.351 4.170 -0.001 0.000 0.329 11 I C -0.351 175.733 176.117 -0.055 0.000 1.295 11 I CA -0.148 61.114 61.300 -0.064 0.000 1.129 11 I CB 0.278 38.271 38.000 -0.012 0.000 1.008 11 I HN -0.030 nan 8.210 nan 0.000 0.413 12 K N 0.534 120.883 120.400 -0.085 0.000 3.192 12 K HA -0.235 4.084 4.320 -0.001 0.000 0.278 12 K C 1.253 177.785 176.600 -0.113 0.000 1.164 12 K CA 0.497 56.735 56.287 -0.082 0.000 0.816 12 K CB -1.889 30.584 32.500 -0.046 0.000 1.256 12 K HN 0.640 nan 8.250 nan 0.000 0.497 13 A N 0.583 123.310 122.820 -0.155 0.000 1.902 13 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 13 A C -0.559 176.673 177.584 -0.587 0.000 1.181 13 A CA 1.422 53.288 52.037 -0.285 0.000 0.623 13 A CB -0.731 18.160 19.000 -0.182 0.000 0.818 13 A HN 0.277 nan 8.150 nan 0.000 0.443 14 P HA -0.111 nan 4.420 nan 0.000 0.219 14 P C 1.542 178.729 177.300 -0.189 0.000 1.146 14 P CA 1.666 64.543 63.100 -0.370 0.000 0.808 14 P CB -0.048 31.571 31.700 -0.135 0.000 0.779 15 A N -0.827 121.914 122.820 -0.131 0.000 1.969 15 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 15 A C 2.081 179.661 177.584 -0.005 0.000 1.169 15 A CA 1.069 53.081 52.037 -0.042 0.000 0.635 15 A CB -1.338 17.648 19.000 -0.023 0.000 0.810 15 A HN 0.085 nan 8.150 nan 0.000 0.445 16 L N -0.790 120.416 121.223 -0.027 0.000 2.109 16 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 16 L C 2.311 179.293 176.870 0.186 0.000 1.086 16 L CA 1.872 56.771 54.840 0.100 0.000 0.760 16 L CB -1.526 40.592 42.059 0.098 0.000 0.910 16 L HN 0.608 nan 8.230 nan 0.000 0.437 17 H N -1.181 117.913 119.070 0.040 0.000 2.352 17 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 17 H C 2.346 177.663 175.328 -0.019 0.000 1.097 17 H CA 1.222 57.273 56.048 0.006 0.000 1.311 17 H CB 0.207 29.969 29.762 0.000 0.000 1.377 17 H HN 0.260 nan 8.280 nan 0.000 0.504 18 S N 0.510 116.274 115.700 0.106 0.000 2.447 18 S HA -0.125 4.344 4.470 -0.001 0.000 0.233 18 S C 1.849 176.457 174.600 0.012 0.000 1.006 18 S CA 0.866 59.091 58.200 0.042 0.000 0.957 18 S CB -0.038 63.179 63.200 0.029 0.000 0.773 18 S HN 0.478 nan 8.310 nan 0.000 0.507 19 Q N -0.169 119.649 119.800 0.030 0.000 2.432 19 Q HA 0.192 4.531 4.340 -0.001 0.000 0.205 19 Q C 1.280 177.155 176.000 -0.208 0.000 0.945 19 Q CA 0.491 56.297 55.803 0.004 0.000 0.924 19 Q CB 0.211 29.050 28.738 0.169 0.000 1.016 19 Q HN 0.594 nan 8.270 nan 0.000 0.503 20 G N 0.047 108.710 108.800 -0.227 0.000 2.138 20 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.193 20 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.193 20 G C -0.760 173.792 174.900 -0.579 0.000 0.998 20 G CA -0.573 44.298 45.100 -0.381 0.000 0.668 20 G HN 0.223 nan 8.290 nan 0.000 0.516 21 Y N 0.935 121.240 120.300 0.009 0.000 2.334 21 Y HA 0.564 5.114 4.550 -0.001 0.000 0.336 21 Y C 1.224 177.156 175.900 0.053 0.000 0.960 21 Y CA -0.236 57.865 58.100 0.001 0.000 1.164 21 Y CB 2.013 40.456 38.460 -0.028 0.000 1.155 21 Y HN 0.277 nan 8.280 nan 0.000 0.478 22 T N -1.902 112.715 114.554 0.105 0.000 3.209 22 T HA 0.417 4.767 4.350 -0.001 0.000 0.295 22 T C 1.132 175.848 174.700 0.026 0.000 0.977 22 T CA 0.078 62.183 62.100 0.007 0.000 0.922 22 T CB 0.028 68.791 68.868 -0.175 0.000 1.152 22 T HN 1.002 nan 8.240 nan 0.000 0.527 23 G N 1.311 110.156 108.800 0.075 0.000 2.159 23 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.227 23 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.227 23 G C 0.119 175.046 174.900 0.045 0.000 0.986 23 G CA -0.188 44.947 45.100 0.057 0.000 0.651 23 G HN 0.710 nan 8.290 nan 0.000 0.523 24 S N 0.158 115.881 115.700 0.038 0.000 2.558 24 S HA 0.295 4.765 4.470 -0.001 0.000 0.293 24 S C 1.250 175.874 174.600 0.040 0.000 1.292 24 S CA 0.861 59.078 58.200 0.029 0.000 1.063 24 S CB 0.160 63.371 63.200 0.017 0.000 0.831 24 S HN 0.782 nan 8.310 nan 0.000 0.499 25 N N -1.400 117.326 118.700 0.043 0.000 2.909 25 N HA -0.161 4.578 4.740 -0.001 0.000 0.242 25 N C -0.747 174.803 175.510 0.065 0.000 0.975 25 N CA 0.377 53.459 53.050 0.053 0.000 0.921 25 N CB -1.083 37.427 38.487 0.040 0.000 1.112 25 N HN 0.312 nan 8.380 nan 0.000 0.581 26 V N 1.481 121.437 119.914 0.071 0.000 2.439 26 V HA 0.220 4.339 4.120 -0.001 0.000 0.282 26 V C 0.418 176.585 176.094 0.121 0.000 1.039 26 V CA -0.248 62.099 62.300 0.078 0.000 0.913 26 V CB 1.656 33.517 31.823 0.064 0.000 0.983 26 V HN 0.030 nan 8.190 nan 0.000 0.460 27 K N 4.063 124.540 120.400 0.128 0.000 2.253 27 K HA 0.587 4.906 4.320 -0.001 0.000 0.277 27 K C -1.098 175.608 176.600 0.177 0.000 1.053 27 K CA -0.466 55.947 56.287 0.209 0.000 0.892 27 K CB 1.754 34.309 32.500 0.091 0.000 1.102 27 K HN 0.439 nan 8.250 nan 0.000 0.469 28 V N 2.327 122.397 119.914 0.259 0.000 2.417 28 V HA 0.387 4.506 4.120 -0.001 0.000 0.291 28 V C -0.086 176.179 176.094 0.285 0.000 1.024 28 V CA -1.013 61.411 62.300 0.206 0.000 0.861 28 V CB 1.456 33.368 31.823 0.149 0.000 0.985 28 V HN 0.851 nan 8.190 nan 0.000 0.436 29 A N 4.655 127.609 122.820 0.223 0.000 2.276 29 A HA 0.674 4.994 4.320 -0.001 0.000 0.300 29 A C -0.316 177.368 177.584 0.167 0.000 1.235 29 A CA -0.395 51.788 52.037 0.244 0.000 0.867 29 A CB 0.792 19.933 19.000 0.236 0.000 1.137 29 A HN 0.701 nan 8.150 nan 0.000 0.527 30 V N 5.432 125.432 119.914 0.145 0.000 2.322 30 V HA 0.140 4.259 4.120 -0.001 0.000 0.258 30 V C 0.076 176.220 176.094 0.083 0.000 1.074 30 V CA 0.081 62.441 62.300 0.100 0.000 0.909 30 V CB 0.029 31.898 31.823 0.077 0.000 1.090 30 V HN 0.707 nan 8.190 nan 0.000 0.486 31 I N 5.130 125.756 120.570 0.092 0.000 2.294 31 I HA 0.378 4.548 4.170 -0.001 0.000 0.295 31 I C 0.253 176.427 176.117 0.094 0.000 1.098 31 I CA 0.553 61.902 61.300 0.082 0.000 1.277 31 I CB 0.232 38.291 38.000 0.097 0.000 1.434 31 I HN 0.630 nan 8.210 nan 0.000 0.498 32 D N 2.592 123.040 120.400 0.080 0.000 3.948 32 D HA 0.086 4.725 4.640 -0.001 0.000 0.338 32 D C 0.646 176.997 176.300 0.084 0.000 1.541 32 D CA -0.075 53.995 54.000 0.116 0.000 0.973 32 D CB 1.067 41.963 40.800 0.160 0.000 1.449 32 D HN 0.274 nan 8.370 nan 0.000 0.624 33 S N -0.106 115.659 115.700 0.108 0.000 2.650 33 S HA 0.481 4.950 4.470 -0.001 0.000 0.219 33 S C 0.955 175.571 174.600 0.026 0.000 0.960 33 S CA 1.022 59.263 58.200 0.068 0.000 0.925 33 S CB -0.152 63.107 63.200 0.097 0.000 0.775 33 S HN 0.964 nan 8.310 nan 0.000 0.525 34 G N 0.436 109.237 108.800 0.003 0.000 2.525 34 G HA2 0.047 4.006 3.960 -0.001 0.000 0.685 34 G HA3 0.047 4.006 3.960 -0.001 0.000 0.685 34 G C -1.206 173.696 174.900 0.003 0.000 1.290 34 G CA -0.640 44.432 45.100 -0.046 0.000 0.915 34 G HN 0.506 nan 8.290 nan 0.000 0.548 35 I N 0.430 121.005 120.570 0.008 0.000 2.478 35 I HA 0.264 4.433 4.170 -0.001 0.000 0.287 35 I C -0.649 175.534 176.117 0.111 0.000 1.042 35 I CA -0.802 60.534 61.300 0.060 0.000 1.067 35 I CB 2.023 40.063 38.000 0.067 0.000 1.233 35 I HN 0.576 nan 8.210 nan 0.000 0.431 36 D N 4.344 124.800 120.400 0.093 0.000 2.383 36 D HA -0.033 4.607 4.640 -0.001 0.000 0.275 36 D C 1.318 177.687 176.300 0.115 0.000 1.344 36 D CA 0.305 54.367 54.000 0.103 0.000 0.984 36 D CB 0.908 41.761 40.800 0.087 0.000 1.104 36 D HN 0.594 nan 8.370 nan 0.000 0.524 37 S N 1.611 117.389 115.700 0.129 0.000 2.507 37 S HA -0.173 4.296 4.470 -0.001 0.000 0.235 37 S C 1.738 176.344 174.600 0.010 0.000 0.988 37 S CA 0.689 58.918 58.200 0.047 0.000 0.944 37 S CB -0.337 62.819 63.200 -0.073 0.000 0.762 37 S HN 0.416 nan 8.310 nan 0.000 0.526 38 S N 0.226 115.940 115.700 0.024 0.000 2.607 38 S HA 0.024 4.494 4.470 -0.001 0.000 0.224 38 S C 0.591 175.179 174.600 -0.021 0.000 0.969 38 S CA -0.309 57.883 58.200 -0.013 0.000 0.927 38 S CB -0.710 62.474 63.200 -0.027 0.000 0.772 38 S HN 0.636 nan 8.310 nan 0.000 0.533 39 H N 3.979 123.023 119.070 -0.043 0.000 2.742 39 H HA 0.251 4.806 4.556 -0.001 0.000 0.302 39 H C -1.666 173.639 175.328 -0.038 0.000 1.069 39 H CA -1.636 54.376 56.048 -0.059 0.000 1.446 39 H CB 1.617 31.331 29.762 -0.080 0.000 1.462 39 H HN 0.147 nan 8.280 nan 0.000 0.499 40 P HA -0.083 nan 4.420 nan 0.000 0.226 40 P C 0.631 178.051 177.300 0.199 0.000 1.153 40 P CA 0.704 63.865 63.100 0.101 0.000 0.777 40 P CB 0.568 32.285 31.700 0.028 0.000 0.794 41 D N -0.603 120.056 120.400 0.431 0.000 2.325 41 D HA 0.182 4.822 4.640 -0.001 0.000 0.225 41 D C 0.247 176.580 176.300 0.054 0.000 1.096 41 D CA 0.137 54.270 54.000 0.222 0.000 0.844 41 D CB -0.205 40.772 40.800 0.295 0.000 0.925 41 D HN 0.156 nan 8.370 nan 0.000 0.513 42 L N 0.304 121.558 121.223 0.052 0.000 2.370 42 L HA 0.469 4.808 4.340 -0.001 0.000 0.266 42 L C -0.242 176.628 176.870 -0.001 0.000 1.002 42 L CA -1.070 53.764 54.840 -0.011 0.000 0.818 42 L CB 2.457 44.493 42.059 -0.038 0.000 1.325 42 L HN -0.316 nan 8.230 nan 0.000 0.418 43 K N 1.982 122.368 120.400 -0.023 0.000 2.483 43 K HA 0.581 4.901 4.320 -0.001 0.000 0.256 43 K C -1.558 175.008 176.600 -0.056 0.000 0.961 43 K CA -0.476 55.788 56.287 -0.038 0.000 0.873 43 K CB 1.689 34.165 32.500 -0.039 0.000 1.107 43 K HN 0.345 nan 8.250 nan 0.000 0.432 44 V N 3.878 123.753 119.914 -0.066 0.000 2.439 44 V HA 0.390 4.509 4.120 -0.001 0.000 0.282 44 V C 0.804 176.811 176.094 -0.144 0.000 1.039 44 V CA -0.227 62.030 62.300 -0.071 0.000 0.913 44 V CB 1.194 33.038 31.823 0.036 0.000 0.983 44 V HN 1.009 nan 8.190 nan 0.000 0.460 45 A N 3.216 125.862 122.820 -0.290 0.000 2.115 45 A HA 0.726 5.045 4.320 -0.001 0.000 0.211 45 A C 1.003 178.408 177.584 -0.298 0.000 1.169 45 A CA 0.867 52.688 52.037 -0.360 0.000 0.787 45 A CB 0.144 18.815 19.000 -0.547 0.000 0.858 45 A HN 1.306 nan 8.150 nan 0.000 0.474 46 G N -3.340 105.299 108.800 -0.268 0.000 2.325 46 G HA2 0.595 4.554 3.960 -0.001 0.000 0.295 46 G HA3 0.595 4.554 3.960 -0.001 0.000 0.295 46 G C -0.382 174.719 174.900 0.335 0.000 1.274 46 G CA 0.098 45.330 45.100 0.221 0.000 0.857 46 G HN 1.565 nan 8.290 nan 0.000 0.499 47 G N -2.042 106.950 108.800 0.319 0.000 2.324 47 G HA2 0.787 4.746 3.960 -0.001 0.000 0.293 47 G HA3 0.787 4.746 3.960 -0.001 0.000 0.293 47 G C -1.107 173.486 174.900 -0.512 0.000 1.297 47 G CA 0.904 45.872 45.100 -0.220 0.000 0.853 47 G HN 2.425 nan 8.290 nan 0.000 0.535 48 A N -1.024 121.307 122.820 -0.814 0.000 2.594 48 A HA 0.907 5.226 4.320 -0.001 0.000 0.296 48 A C -0.578 176.661 177.584 -0.574 0.000 1.061 48 A CA 0.443 52.053 52.037 -0.711 0.000 0.689 48 A CB 1.413 19.736 19.000 -1.128 0.000 1.280 48 A HN 2.101 nan 8.150 nan 0.000 0.406 49 S N 1.362 116.825 115.700 -0.396 0.000 2.472 49 S HA 0.603 5.072 4.470 -0.001 0.000 0.303 49 S C 0.420 174.858 174.600 -0.271 0.000 1.099 49 S CA -0.622 57.385 58.200 -0.321 0.000 1.077 49 S CB 0.473 63.505 63.200 -0.281 0.000 1.031 49 S HN 0.557 nan 8.310 nan 0.000 0.487 50 M N 3.998 123.447 119.600 -0.252 0.000 2.404 50 M HA 0.267 4.747 4.480 -0.001 0.000 0.271 50 M C -0.439 175.545 176.300 -0.527 0.000 1.128 50 M CA 0.138 55.295 55.300 -0.238 0.000 0.982 50 M CB 0.003 32.567 32.600 -0.061 0.000 1.445 50 M HN 0.293 nan 8.290 nan 0.000 0.495 51 V N 3.460 123.025 119.914 -0.582 0.000 2.318 51 V HA 0.178 4.297 4.120 -0.001 0.000 0.271 51 V C -1.498 174.188 176.094 -0.680 0.000 1.030 51 V CA -0.934 60.767 62.300 -0.998 0.000 0.844 51 V CB 1.075 32.515 31.823 -0.637 0.000 1.015 51 V HN 0.100 nan 8.190 nan 0.000 0.460 52 P HA -0.138 nan 4.420 nan 0.000 0.218 52 P C 1.516 178.674 177.300 -0.237 0.000 1.148 52 P CA 1.464 64.355 63.100 -0.347 0.000 0.822 52 P CB 0.189 31.746 31.700 -0.238 0.000 0.784 53 S N -2.118 113.432 115.700 -0.250 0.000 2.593 53 S HA 0.088 4.558 4.470 -0.001 0.000 0.217 53 S C 0.663 175.182 174.600 -0.135 0.000 0.966 53 S CA 0.035 58.151 58.200 -0.140 0.000 0.914 53 S CB -0.529 62.623 63.200 -0.079 0.000 0.776 53 S HN 0.123 nan 8.310 nan 0.000 0.523 54 E N 1.475 121.565 120.200 -0.183 0.000 3.284 54 E HA 0.112 4.461 4.350 -0.001 0.000 0.277 54 E C -0.003 176.496 176.600 -0.168 0.000 1.218 54 E CA 0.035 56.348 56.400 -0.145 0.000 0.925 54 E CB 0.918 30.538 29.700 -0.135 0.000 1.409 54 E HN 0.534 nan 8.360 nan 0.000 0.388 55 T N -1.527 112.941 114.554 -0.142 0.000 3.113 55 T HA -0.039 4.311 4.350 -0.001 0.000 0.263 55 T C 0.760 175.378 174.700 -0.135 0.000 1.143 55 T CA 0.158 62.171 62.100 -0.144 0.000 1.090 55 T CB -0.010 68.796 68.868 -0.105 0.000 0.922 55 T HN 0.018 nan 8.240 nan 0.000 0.521 56 N N 2.534 121.164 118.700 -0.115 0.000 2.437 56 N HA 0.264 5.004 4.740 -0.001 0.000 0.259 56 N C -1.928 173.454 175.510 -0.214 0.000 0.983 56 N CA -2.477 50.512 53.050 -0.103 0.000 0.937 56 N CB 2.216 40.701 38.487 -0.004 0.000 1.122 56 N HN 0.055 nan 8.380 nan 0.000 0.499 57 P HA 0.047 nan 4.420 nan 0.000 0.245 57 P C 0.322 177.299 177.300 -0.539 0.000 1.206 57 P CA 0.460 63.241 63.100 -0.531 0.000 0.781 57 P CB 0.009 31.274 31.700 -0.726 0.000 0.994 58 F N -0.055 119.864 119.950 -0.052 0.000 2.732 58 F HA 0.262 4.788 4.527 -0.001 0.000 0.303 58 F C 1.400 177.186 175.800 -0.024 0.000 1.110 58 F CA 0.009 57.988 58.000 -0.036 0.000 1.355 58 F CB -0.244 38.736 39.000 -0.033 0.000 1.081 58 F HN -0.049 nan 8.300 nan 0.000 0.565 59 Q N 1.461 121.299 119.800 0.064 0.000 2.413 59 Q HA 0.136 4.475 4.340 -0.001 0.000 0.258 59 Q C -1.278 174.731 176.000 0.015 0.000 1.037 59 Q CA -0.494 55.335 55.803 0.043 0.000 0.764 59 Q CB 0.713 29.464 28.738 0.022 0.000 1.217 59 Q HN -0.005 nan 8.270 nan 0.000 0.490 60 D N 3.019 123.442 120.400 0.038 0.000 2.411 60 D HA 0.107 4.746 4.640 -0.001 0.000 0.225 60 D C 0.104 176.431 176.300 0.045 0.000 1.156 60 D CA -0.111 53.914 54.000 0.042 0.000 0.874 60 D CB 0.706 41.543 40.800 0.062 0.000 1.034 60 D HN 0.476 nan 8.370 nan 0.000 0.502 61 N N 3.064 121.784 118.700 0.034 0.000 2.398 61 N HA -0.060 4.679 4.740 -0.001 0.000 0.188 61 N C 0.878 176.415 175.510 0.045 0.000 1.122 61 N CA 0.095 53.165 53.050 0.033 0.000 0.866 61 N CB 0.259 38.756 38.487 0.018 0.000 0.970 61 N HN 0.542 nan 8.380 nan 0.000 0.462 62 N N -0.013 118.725 118.700 0.063 0.000 2.332 62 N HA -0.017 4.722 4.740 -0.001 0.000 0.190 62 N C -0.142 175.444 175.510 0.126 0.000 1.117 62 N CA 0.353 53.448 53.050 0.075 0.000 0.883 62 N CB 0.571 39.094 38.487 0.059 0.000 1.089 62 N HN -0.197 nan 8.380 nan 0.000 0.480 63 S N -0.893 114.895 115.700 0.147 0.000 2.000 63 S HA -0.191 4.278 4.470 -0.001 0.000 0.243 63 S C 0.884 175.644 174.600 0.266 0.000 1.092 63 S CA 0.990 59.307 58.200 0.196 0.000 1.426 63 S CB -1.732 61.615 63.200 0.244 0.000 1.779 63 S HN 0.632 nan 8.310 nan 0.000 0.565 64 H N 0.812 119.964 119.070 0.136 0.000 2.293 64 H HA -0.048 4.507 4.556 -0.002 0.000 0.300 64 H C 2.368 177.783 175.328 0.146 0.000 1.082 64 H CA 2.233 58.355 56.048 0.124 0.000 1.308 64 H CB -0.718 29.052 29.762 0.013 0.000 1.375 64 H HN 0.504 nan 8.280 nan 0.000 0.495 65 G N -0.703 108.207 108.800 0.183 0.000 2.432 65 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 65 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 65 G C 1.751 176.690 174.900 0.064 0.000 1.135 65 G CA 1.215 46.382 45.100 0.111 0.000 0.767 65 G HN 0.400 nan 8.290 nan 0.000 0.550 66 T N -0.387 114.215 114.554 0.081 0.000 2.777 66 T HA -0.087 4.262 4.350 -0.001 0.000 0.266 66 T C 2.026 176.732 174.700 0.011 0.000 1.040 66 T CA 1.102 63.225 62.100 0.038 0.000 1.141 66 T CB -0.360 68.537 68.868 0.048 0.000 0.868 66 T HN 0.380 nan 8.240 nan 0.000 0.444 67 H N 0.730 119.784 119.070 -0.027 0.000 2.353 67 H HA -0.023 4.532 4.556 -0.001 0.000 0.300 67 H C 2.241 177.533 175.328 -0.059 0.000 1.090 67 H CA 1.319 57.343 56.048 -0.039 0.000 1.327 67 H CB -0.258 29.541 29.762 0.061 0.000 1.383 67 H HN 0.150 nan 8.280 nan 0.000 0.508 68 V N 1.217 121.159 119.914 0.047 0.000 2.295 68 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 68 V C 3.037 179.108 176.094 -0.038 0.000 1.049 68 V CA 1.612 63.911 62.300 -0.001 0.000 1.024 68 V CB -1.186 30.627 31.823 -0.016 0.000 0.648 68 V HN 0.552 nan 8.190 nan 0.000 0.447 69 A N 0.450 123.250 122.820 -0.032 0.000 1.940 69 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 69 A C 2.390 179.924 177.584 -0.084 0.000 1.176 69 A CA 1.983 53.997 52.037 -0.038 0.000 0.631 69 A CB -1.150 17.839 19.000 -0.019 0.000 0.814 69 A HN 0.549 nan 8.150 nan 0.000 0.446 70 G N -1.451 107.267 108.800 -0.137 0.000 2.408 70 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.217 70 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.217 70 G C 1.539 176.337 174.900 -0.170 0.000 1.150 70 G CA 1.548 46.542 45.100 -0.177 0.000 0.776 70 G HN 0.428 nan 8.290 nan 0.000 0.542 71 T N 0.845 115.279 114.554 -0.200 0.000 2.777 71 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 71 T C 2.610 177.195 174.700 -0.191 0.000 1.040 71 T CA 1.179 63.133 62.100 -0.244 0.000 1.141 71 T CB -0.175 68.495 68.868 -0.330 0.000 0.868 71 T HN 0.072 nan 8.240 nan 0.000 0.444 72 V N 1.023 120.865 119.914 -0.120 0.000 2.261 72 V HA 0.010 4.129 4.120 -0.001 0.000 0.246 72 V C 1.918 177.989 176.094 -0.039 0.000 1.047 72 V CA 1.726 63.990 62.300 -0.059 0.000 1.015 72 V CB -0.591 31.224 31.823 -0.014 0.000 0.642 72 V HN 0.552 nan 8.190 nan 0.000 0.446 73 A N -1.196 121.596 122.820 -0.046 0.000 2.579 73 A HA 0.710 5.029 4.320 -0.001 0.000 0.254 73 A C 0.491 178.046 177.584 -0.049 0.000 0.873 73 A CA 0.275 52.290 52.037 -0.036 0.000 1.106 73 A CB -0.255 18.735 19.000 -0.018 0.000 1.222 73 A HN 0.543 nan 8.150 nan 0.000 0.470 74 A N 0.645 123.427 122.820 -0.063 0.000 2.567 74 A HA 0.432 4.751 4.320 -0.001 0.000 0.240 74 A C 0.491 178.052 177.584 -0.038 0.000 1.053 74 A CA 0.267 52.271 52.037 -0.056 0.000 0.755 74 A CB -0.335 18.629 19.000 -0.060 0.000 0.978 74 A HN 0.692 nan 8.150 nan 0.000 0.507 75 L N 1.781 122.990 121.223 -0.025 0.000 2.483 75 L HA -0.002 4.338 4.340 -0.001 0.000 0.276 75 L C 0.964 177.816 176.870 -0.029 0.000 1.213 75 L CA -0.161 54.663 54.840 -0.027 0.000 0.843 75 L CB 0.105 42.158 42.059 -0.009 0.000 1.107 75 L HN 0.831 nan 8.230 nan 0.000 0.487 76 N N 2.450 121.120 118.700 -0.049 0.000 2.439 76 N HA 0.165 4.904 4.740 -0.001 0.000 0.243 76 N C -0.781 174.709 175.510 -0.032 0.000 1.088 76 N CA -0.248 52.773 53.050 -0.049 0.000 0.940 76 N CB 0.015 38.452 38.487 -0.083 0.000 1.180 76 N HN 0.718 nan 8.380 nan 0.000 0.505 77 N N 0.249 118.938 118.700 -0.019 0.000 3.662 77 N HA 0.248 4.987 4.740 -0.001 0.000 0.343 77 N C -0.337 175.166 175.510 -0.012 0.000 1.583 77 N CA -0.575 52.468 53.050 -0.012 0.000 0.710 77 N CB -0.087 38.399 38.487 -0.001 0.000 2.746 77 N HN 0.031 nan 8.380 nan 0.000 0.577 78 S N -0.842 114.855 115.700 -0.006 0.000 2.575 78 S HA 0.377 4.847 4.470 -0.001 0.000 0.215 78 S C 0.669 175.261 174.600 -0.012 0.000 0.966 78 S CA -0.316 57.879 58.200 -0.009 0.000 0.911 78 S CB -0.919 62.278 63.200 -0.005 0.000 0.780 78 S HN 0.509 nan 8.310 nan 0.000 0.514 79 I N -4.221 116.346 120.570 -0.005 0.000 3.239 79 I HA 0.854 5.024 4.170 -0.001 0.000 0.314 79 I C 0.814 176.893 176.117 -0.064 0.000 1.126 79 I CA -0.836 60.455 61.300 -0.015 0.000 0.973 79 I CB 0.838 38.874 38.000 0.060 0.000 1.252 79 I HN 0.202 nan 8.210 nan 0.000 0.463 80 G N 1.640 110.307 108.800 -0.222 0.000 2.611 80 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.301 80 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.301 80 G C 0.153 174.843 174.900 -0.350 0.000 1.233 80 G CA 1.404 46.147 45.100 -0.594 0.000 0.993 80 G HN 1.781 nan 8.290 nan 0.000 0.553 81 V N -2.681 117.125 119.914 -0.181 0.000 3.352 81 V HA 0.938 5.057 4.120 -0.001 0.000 0.299 81 V C -0.086 175.981 176.094 -0.044 0.000 1.228 81 V CA -0.126 62.114 62.300 -0.100 0.000 1.017 81 V CB 1.595 33.374 31.823 -0.075 0.000 1.237 81 V HN 1.846 nan 8.190 nan 0.000 0.472 82 L N 0.679 121.886 121.223 -0.027 0.000 2.470 82 L HA 0.908 5.247 4.340 -0.001 0.000 0.268 82 L C 0.111 176.980 176.870 -0.002 0.000 0.964 82 L CA 0.447 55.282 54.840 -0.007 0.000 0.839 82 L CB 1.269 43.342 42.059 0.023 0.000 1.276 82 L HN 1.135 nan 8.230 nan 0.000 0.403 83 G N 2.653 111.446 108.800 -0.012 0.000 2.547 83 G HA2 0.446 4.406 3.960 -0.001 0.000 0.291 83 G HA3 0.446 4.406 3.960 -0.001 0.000 0.291 83 G C 0.675 175.608 174.900 0.055 0.000 1.211 83 G CA -0.167 44.920 45.100 -0.021 0.000 0.950 83 G HN 0.540 nan 8.290 nan 0.000 0.504 84 V N 0.562 120.495 119.914 0.033 0.000 2.343 84 V HA 0.033 4.153 4.120 -0.001 0.000 0.247 84 V C 1.925 178.138 176.094 0.199 0.000 1.051 84 V CA 2.243 64.607 62.300 0.107 0.000 1.036 84 V CB -0.452 31.395 31.823 0.039 0.000 0.654 84 V HN 0.831 nan 8.190 nan 0.000 0.451 85 A N 0.106 122.980 122.820 0.089 0.000 2.978 85 A HA 0.533 4.852 4.320 -0.001 0.000 0.341 85 A C -1.355 176.223 177.584 -0.009 0.000 1.105 85 A CA -0.983 51.092 52.037 0.063 0.000 0.819 85 A CB 0.413 19.450 19.000 0.063 0.000 1.080 85 A HN 0.303 nan 8.150 nan 0.000 0.476 86 P HA -0.107 nan 4.420 nan 0.000 0.221 86 P C 0.972 178.231 177.300 -0.069 0.000 1.145 86 P CA 1.316 64.360 63.100 -0.092 0.000 0.795 86 P CB 0.315 31.919 31.700 -0.160 0.000 0.775 87 S N -0.997 114.665 115.700 -0.063 0.000 2.577 87 S HA 0.341 4.810 4.470 -0.001 0.000 0.219 87 S C 1.058 175.655 174.600 -0.004 0.000 0.962 87 S CA -0.315 57.863 58.200 -0.037 0.000 0.921 87 S CB -0.267 62.910 63.200 -0.039 0.000 0.789 87 S HN 0.215 nan 8.310 nan 0.000 0.497 88 A N 1.570 124.395 122.820 0.009 0.000 2.425 88 A HA 0.451 4.770 4.320 -0.001 0.000 0.242 88 A C 0.390 177.999 177.584 0.042 0.000 1.077 88 A CA -0.150 51.911 52.037 0.040 0.000 0.781 88 A CB 0.204 19.236 19.000 0.052 0.000 1.020 88 A HN 0.252 nan 8.150 nan 0.000 0.494 89 S N 0.972 116.724 115.700 0.086 0.000 2.416 89 S HA 0.327 4.796 4.470 -0.001 0.000 0.287 89 S C -0.330 174.330 174.600 0.100 0.000 1.139 89 S CA -0.241 58.009 58.200 0.083 0.000 1.058 89 S CB -0.013 63.303 63.200 0.194 0.000 0.967 89 S HN 0.527 nan 8.310 nan 0.000 0.495 90 L N 5.324 126.513 121.223 -0.057 0.000 2.281 90 L HA 0.421 4.761 4.340 -0.001 0.000 0.285 90 L C -1.303 175.451 176.870 -0.192 0.000 1.074 90 L CA -0.071 54.754 54.840 -0.025 0.000 0.817 90 L CB 0.001 42.041 42.059 -0.032 0.000 1.168 90 L HN 0.514 nan 8.230 nan 0.000 0.434 91 Y N 3.631 124.004 120.300 0.122 0.000 2.335 91 Y HA 0.637 5.187 4.550 -0.001 0.000 0.338 91 Y C 0.423 176.342 175.900 0.031 0.000 0.977 91 Y CA -0.944 57.235 58.100 0.131 0.000 1.114 91 Y CB 1.581 40.194 38.460 0.255 0.000 1.182 91 Y HN 0.661 nan 8.280 nan 0.000 0.463 92 A N 3.563 126.405 122.820 0.036 0.000 2.343 92 A HA 0.581 4.901 4.320 -0.001 0.000 0.305 92 A C -0.848 176.592 177.584 -0.240 0.000 1.308 92 A CA -0.495 51.483 52.037 -0.099 0.000 0.949 92 A CB -0.334 18.541 19.000 -0.208 0.000 1.148 92 A HN 0.552 nan 8.150 nan 0.000 0.545 93 V N 4.306 124.119 119.914 -0.169 0.000 2.275 93 V HA 0.225 4.344 4.120 -0.001 0.000 0.272 93 V C 0.338 176.332 176.094 -0.166 0.000 1.028 93 V CA -0.554 61.590 62.300 -0.261 0.000 0.810 93 V CB 0.836 32.572 31.823 -0.146 0.000 1.043 93 V HN 0.881 nan 8.190 nan 0.000 0.453 94 K N 3.570 123.835 120.400 -0.226 0.000 2.276 94 K HA 0.419 4.738 4.320 -0.001 0.000 0.285 94 K C 0.566 177.116 176.600 -0.084 0.000 1.062 94 K CA -0.174 56.029 56.287 -0.140 0.000 0.918 94 K CB 1.296 33.684 32.500 -0.186 0.000 1.055 94 K HN 0.579 nan 8.250 nan 0.000 0.477 95 V N 2.665 122.595 119.914 0.026 0.000 3.451 95 V HA 0.316 4.435 4.120 -0.001 0.000 0.288 95 V C -0.362 175.911 176.094 0.298 0.000 1.502 95 V CA -0.372 62.025 62.300 0.163 0.000 1.026 95 V CB -0.105 31.821 31.823 0.172 0.000 0.840 95 V HN 0.489 nan 8.190 nan 0.000 0.437 96 L N 1.652 122.982 121.223 0.178 0.000 2.365 96 L HA 0.911 5.250 4.340 -0.001 0.000 0.273 96 L C 0.785 177.730 176.870 0.125 0.000 1.000 96 L CA -0.342 54.606 54.840 0.181 0.000 0.819 96 L CB 1.550 43.660 42.059 0.085 0.000 1.284 96 L HN 0.190 nan 8.230 nan 0.000 0.418 97 G N 0.607 109.511 108.800 0.172 0.000 2.563 97 G HA2 0.410 4.369 3.960 -0.001 0.000 0.283 97 G HA3 0.410 4.369 3.960 -0.001 0.000 0.283 97 G C 0.976 175.907 174.900 0.052 0.000 1.309 97 G CA 0.133 45.291 45.100 0.096 0.000 1.022 97 G HN 0.803 nan 8.290 nan 0.000 0.501 98 A N -0.122 122.719 122.820 0.034 0.000 1.948 98 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 98 A C 1.908 179.504 177.584 0.019 0.000 1.177 98 A CA 2.430 54.481 52.037 0.024 0.000 0.636 98 A CB -0.490 18.521 19.000 0.018 0.000 0.815 98 A HN 0.661 nan 8.150 nan 0.000 0.449 99 D N -2.460 117.952 120.400 0.020 0.000 2.349 99 D HA 0.256 4.895 4.640 -0.001 0.000 0.224 99 D C 1.239 177.526 176.300 -0.022 0.000 1.029 99 D CA 1.103 55.104 54.000 0.001 0.000 0.879 99 D CB -0.570 40.232 40.800 0.004 0.000 0.906 99 D HN 0.868 nan 8.370 nan 0.000 0.528 100 G N 0.018 108.807 108.800 -0.018 0.000 2.195 100 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.246 100 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.246 100 G C 0.403 175.270 174.900 -0.056 0.000 0.984 100 G CA 0.499 45.557 45.100 -0.070 0.000 0.633 100 G HN 0.879 nan 8.290 nan 0.000 0.525 101 S N -0.414 115.275 115.700 -0.017 0.000 2.687 101 S HA 0.869 5.339 4.470 -0.001 0.000 0.283 101 S C 0.181 174.800 174.600 0.032 0.000 1.170 101 S CA 0.464 58.645 58.200 -0.031 0.000 1.008 101 S CB 2.409 65.571 63.200 -0.064 0.000 1.026 101 S HN 1.944 nan 8.310 nan 0.000 0.541 102 G N 0.275 109.033 108.800 -0.071 0.000 2.742 102 G HA2 0.458 4.418 3.960 -0.001 0.000 0.296 102 G HA3 0.458 4.418 3.960 -0.001 0.000 0.296 102 G C -1.608 172.981 174.900 -0.519 0.000 1.436 102 G CA -0.847 44.169 45.100 -0.140 0.000 0.928 102 G HN 0.751 nan 8.290 nan 0.000 0.520 103 Q N 0.059 119.105 119.800 -1.256 0.000 2.354 103 Q HA 0.213 4.553 4.340 -0.001 0.000 0.244 103 Q C 0.525 176.283 176.000 -0.402 0.000 0.969 103 Q CA -0.435 54.782 55.803 -0.978 0.000 0.885 103 Q CB 1.481 29.314 28.738 -1.508 0.000 1.241 103 Q HN 0.703 nan 8.270 nan 0.000 0.461 104 Y N 0.459 120.579 120.300 -0.300 0.000 2.165 104 Y HA -0.304 4.245 4.550 -0.001 0.000 0.286 104 Y C 2.637 178.493 175.900 -0.075 0.000 1.155 104 Y CA 0.908 58.925 58.100 -0.139 0.000 1.164 104 Y CB 0.183 38.585 38.460 -0.097 0.000 0.978 104 Y HN 0.742 nan 8.280 nan 0.000 0.513 105 S N -0.575 115.167 115.700 0.070 0.000 2.382 105 S HA -0.208 4.261 4.470 -0.001 0.000 0.228 105 S C 1.494 176.243 174.600 0.248 0.000 1.027 105 S CA 1.143 59.418 58.200 0.126 0.000 0.991 105 S CB -0.885 62.393 63.200 0.130 0.000 0.823 105 S HN 0.461 nan 8.310 nan 0.000 0.469 106 W N 1.685 123.026 121.300 0.069 0.000 2.358 106 W HA 0.193 4.853 4.660 -0.001 0.000 0.303 106 W C 2.164 178.713 176.519 0.049 0.000 1.208 106 W CA -0.653 56.718 57.345 0.043 0.000 1.274 106 W CB -1.386 28.090 29.460 0.027 0.000 1.138 106 W HN 0.329 nan 8.180 nan 0.000 0.515 107 I N -0.019 120.721 120.570 0.284 0.000 2.179 107 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 107 I C 2.318 178.511 176.117 0.127 0.000 1.088 107 I CA 1.401 62.809 61.300 0.181 0.000 1.357 107 I CB -0.633 37.460 38.000 0.154 0.000 1.051 107 I HN -0.201 nan 8.210 nan 0.000 0.409 108 I N 0.600 121.234 120.570 0.106 0.000 2.226 108 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 108 I C 2.164 178.343 176.117 0.104 0.000 1.100 108 I CA 1.142 62.486 61.300 0.072 0.000 1.374 108 I CB -0.510 37.517 38.000 0.044 0.000 1.057 108 I HN 0.279 nan 8.210 nan 0.000 0.413 109 N N 1.137 119.919 118.700 0.138 0.000 2.149 109 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 109 N C 1.908 177.515 175.510 0.161 0.000 1.019 109 N CA 1.645 54.781 53.050 0.143 0.000 0.857 109 N CB -0.719 37.858 38.487 0.149 0.000 0.997 109 N HN 0.436 nan 8.380 nan 0.000 0.426 110 G N 0.854 109.742 108.800 0.148 0.000 2.408 110 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.217 110 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.217 110 G C 1.682 176.700 174.900 0.196 0.000 1.150 110 G CA 0.343 45.532 45.100 0.148 0.000 0.776 110 G HN 0.266 nan 8.290 nan 0.000 0.542 111 I N 0.562 121.218 120.570 0.144 0.000 2.226 111 I HA -0.111 4.059 4.170 -0.001 0.000 0.245 111 I C 2.707 178.894 176.117 0.117 0.000 1.100 111 I CA 0.958 62.330 61.300 0.120 0.000 1.374 111 I CB -0.099 37.945 38.000 0.073 0.000 1.057 111 I HN 0.075 nan 8.210 nan 0.000 0.413 112 E N -0.034 120.234 120.200 0.113 0.000 2.085 112 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 112 E C 1.822 178.485 176.600 0.105 0.000 0.994 112 E CA 1.476 57.928 56.400 0.086 0.000 0.801 112 E CB -0.428 29.320 29.700 0.079 0.000 0.743 112 E HN 0.642 nan 8.360 nan 0.000 0.453 113 W N 1.674 122.974 121.300 0.001 0.000 2.355 113 W HA -0.208 4.451 4.660 -0.002 0.000 0.309 113 W C 2.447 178.950 176.519 -0.027 0.000 1.206 113 W CA 2.481 59.821 57.345 -0.008 0.000 1.284 113 W CB -0.274 29.185 29.460 -0.001 0.000 1.145 113 W HN 0.057 nan 8.180 nan 0.000 0.502 114 A N 0.370 123.362 122.820 0.287 0.000 1.933 114 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 114 A C 1.959 179.482 177.584 -0.102 0.000 1.175 114 A CA 2.021 54.128 52.037 0.116 0.000 0.628 114 A CB -0.971 18.145 19.000 0.194 0.000 0.814 114 A HN 0.444 nan 8.150 nan 0.000 0.444 115 I N -0.415 120.118 120.570 -0.062 0.000 2.202 115 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 115 I C 2.978 178.999 176.117 -0.160 0.000 1.091 115 I CA 0.985 62.233 61.300 -0.086 0.000 1.368 115 I CB -0.365 37.609 38.000 -0.043 0.000 1.058 115 I HN 0.337 nan 8.210 nan 0.000 0.410 116 A N 0.718 123.418 122.820 -0.200 0.000 1.948 116 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 116 A C 1.842 179.217 177.584 -0.349 0.000 1.177 116 A CA 1.820 53.708 52.037 -0.249 0.000 0.636 116 A CB -0.682 18.169 19.000 -0.249 0.000 0.815 116 A HN 0.496 nan 8.150 nan 0.000 0.449 117 N N 0.440 118.812 118.700 -0.546 0.000 2.314 117 N HA -0.027 4.712 4.740 -0.001 0.000 0.200 117 N C -0.608 174.651 175.510 -0.418 0.000 1.135 117 N CA 0.271 52.947 53.050 -0.624 0.000 0.835 117 N CB -0.044 37.698 38.487 -1.242 0.000 0.989 117 N HN 0.409 nan 8.380 nan 0.000 0.478 118 N N 0.926 119.457 118.700 -0.281 0.000 2.727 118 N HA -0.158 4.582 4.740 -0.001 0.000 0.249 118 N C -0.354 175.057 175.510 -0.164 0.000 1.048 118 N CA 0.712 53.656 53.050 -0.177 0.000 0.714 118 N CB -1.090 37.316 38.487 -0.135 0.000 0.959 118 N HN 0.311 nan 8.380 nan 0.000 0.544 119 M N 0.439 119.933 119.600 -0.177 0.000 2.249 119 M HA 0.030 4.509 4.480 -0.001 0.000 0.340 119 M C 1.589 177.868 176.300 -0.035 0.000 1.166 119 M CA 0.506 55.739 55.300 -0.112 0.000 1.115 119 M CB 0.314 32.882 32.600 -0.053 0.000 1.606 119 M HN 0.044 nan 8.290 nan 0.000 0.448 120 D N 1.363 121.765 120.400 0.004 0.000 2.162 120 D HA 0.081 4.720 4.640 -0.001 0.000 0.205 120 D C 0.173 176.502 176.300 0.048 0.000 0.964 120 D CA 1.136 55.155 54.000 0.031 0.000 0.847 120 D CB 0.538 41.366 40.800 0.046 0.000 0.988 120 D HN 0.327 nan 8.370 nan 0.000 0.480 121 V N 1.101 121.052 119.914 0.062 0.000 2.841 121 V HA 0.420 4.539 4.120 -0.001 0.000 0.310 121 V C -0.369 175.775 176.094 0.085 0.000 1.090 121 V CA -0.773 61.571 62.300 0.073 0.000 0.930 121 V CB 2.932 34.804 31.823 0.082 0.000 1.014 121 V HN -0.109 nan 8.190 nan 0.000 0.425 122 I N 2.905 123.525 120.570 0.083 0.000 2.509 122 I HA 0.460 4.630 4.170 -0.001 0.000 0.293 122 I C -0.516 175.656 176.117 0.092 0.000 1.020 122 I CA -0.448 60.910 61.300 0.096 0.000 1.088 122 I CB 2.143 40.197 38.000 0.090 0.000 1.267 122 I HN 0.725 nan 8.210 nan 0.000 0.430 123 N N 6.457 125.216 118.700 0.098 0.000 2.392 123 N HA 0.533 5.273 4.740 -0.001 0.000 0.283 123 N C -1.249 174.320 175.510 0.099 0.000 1.003 123 N CA -0.475 52.631 53.050 0.094 0.000 0.892 123 N CB 1.190 39.730 38.487 0.089 0.000 1.193 123 N HN 0.487 nan 8.380 nan 0.000 0.487 124 M N 2.555 122.214 119.600 0.098 0.000 2.065 124 M HA 0.206 4.685 4.480 -0.001 0.000 0.308 124 M C -0.483 175.882 176.300 0.109 0.000 0.939 124 M CA -0.380 54.981 55.300 0.103 0.000 0.890 124 M CB 1.217 33.874 32.600 0.095 0.000 1.383 124 M HN 0.448 nan 8.290 nan 0.000 0.381 125 S N 4.083 119.865 115.700 0.138 0.000 3.697 125 S HA 0.418 4.887 4.470 -0.001 0.000 0.207 125 S C -0.363 174.343 174.600 0.176 0.000 1.459 125 S CA -0.439 57.865 58.200 0.173 0.000 1.122 125 S CB -0.849 62.483 63.200 0.221 0.000 1.311 125 S HN 0.583 nan 8.310 nan 0.000 0.487 126 L N -2.493 118.793 121.223 0.105 0.000 2.600 126 L HA 1.090 5.429 4.340 -0.001 0.000 0.257 126 L C -0.422 176.485 176.870 0.062 0.000 1.048 126 L CA -0.830 54.046 54.840 0.061 0.000 0.869 126 L CB 1.200 43.294 42.059 0.058 0.000 1.482 126 L HN 0.083 nan 8.230 nan 0.000 0.408 127 G N -1.570 107.263 108.800 0.054 0.000 2.579 127 G HA2 0.667 4.626 3.960 -0.001 0.000 0.292 127 G HA3 0.667 4.626 3.960 -0.001 0.000 0.292 127 G C -1.504 173.447 174.900 0.086 0.000 1.484 127 G CA -0.119 45.026 45.100 0.075 0.000 0.813 127 G HN 1.050 nan 8.290 nan 0.000 0.515 128 G N -0.496 108.394 108.800 0.149 0.000 2.642 128 G HA2 0.780 4.739 3.960 -0.001 0.000 0.293 128 G HA3 0.780 4.739 3.960 -0.001 0.000 0.293 128 G C -1.841 173.183 174.900 0.206 0.000 1.341 128 G CA -1.128 44.057 45.100 0.141 0.000 0.916 128 G HN 0.420 nan 8.290 nan 0.000 0.474 129 P HA 0.103 nan 4.420 nan 0.000 0.236 129 P C 0.461 177.896 177.300 0.226 0.000 1.177 129 P CA 0.350 63.554 63.100 0.174 0.000 0.773 129 P CB 0.681 32.425 31.700 0.073 0.000 0.878 130 S N -0.585 115.169 115.700 0.089 0.000 2.482 130 S HA 0.639 5.108 4.470 -0.001 0.000 0.303 130 S C 0.388 174.728 174.600 -0.433 0.000 1.091 130 S CA -0.575 57.535 58.200 -0.151 0.000 1.057 130 S CB 1.867 65.025 63.200 -0.070 0.000 1.031 130 S HN 0.106 nan 8.310 nan 0.000 0.485 131 G N 1.184 109.353 108.800 -1.051 0.000 2.613 131 G HA2 0.710 4.669 3.960 -0.001 0.000 0.303 131 G HA3 0.710 4.669 3.960 -0.001 0.000 0.303 131 G C -0.619 174.159 174.900 -0.203 0.000 1.312 131 G CA -0.573 44.018 45.100 -0.849 0.000 1.036 131 G HN 0.861 nan 8.290 nan 0.000 0.513 132 S N -2.313 113.331 115.700 -0.093 0.000 2.588 132 S HA 0.617 5.086 4.470 -0.001 0.000 0.275 132 S C 1.012 175.590 174.600 -0.037 0.000 1.130 132 S CA 0.341 58.529 58.200 -0.020 0.000 0.855 132 S CB 1.505 64.743 63.200 0.062 0.000 1.116 132 S HN 1.479 nan 8.310 nan 0.000 0.472 133 A N 1.859 124.661 122.820 -0.030 0.000 1.883 133 A HA 0.155 4.475 4.320 -0.001 0.000 0.217 133 A C 2.291 179.827 177.584 -0.079 0.000 1.186 133 A CA 2.207 54.214 52.037 -0.051 0.000 0.624 133 A CB -1.598 17.383 19.000 -0.030 0.000 0.822 133 A HN 1.595 nan 8.150 nan 0.000 0.444 134 A N -0.843 121.941 122.820 -0.060 0.000 1.929 134 A HA 0.079 4.398 4.320 -0.001 0.000 0.216 134 A C 2.123 179.647 177.584 -0.099 0.000 1.176 134 A CA 1.538 53.538 52.037 -0.062 0.000 0.628 134 A CB -0.539 18.445 19.000 -0.026 0.000 0.816 134 A HN 0.726 nan 8.150 nan 0.000 0.444 135 L N 0.044 121.179 121.223 -0.146 0.000 2.017 135 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 135 L C 2.265 179.034 176.870 -0.170 0.000 1.073 135 L CA 2.650 57.380 54.840 -0.182 0.000 0.745 135 L CB -0.474 41.358 42.059 -0.378 0.000 0.894 135 L HN 0.418 nan 8.230 nan 0.000 0.432 136 K N -0.577 119.643 120.400 -0.299 0.000 2.057 136 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 136 K C 2.011 178.398 176.600 -0.353 0.000 1.049 136 K CA 1.314 57.202 56.287 -0.664 0.000 0.931 136 K CB -0.292 31.744 32.500 -0.773 0.000 0.714 136 K HN 0.465 nan 8.250 nan 0.000 0.440 137 A N 0.885 123.578 122.820 -0.212 0.000 1.978 137 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 137 A C 2.250 179.774 177.584 -0.100 0.000 1.170 137 A CA 1.922 53.880 52.037 -0.133 0.000 0.636 137 A CB -0.659 18.288 19.000 -0.089 0.000 0.810 137 A HN 0.501 nan 8.150 nan 0.000 0.448 138 A N -0.734 122.031 122.820 -0.091 0.000 1.898 138 A HA 0.102 4.421 4.320 -0.001 0.000 0.214 138 A C 2.188 179.748 177.584 -0.041 0.000 1.183 138 A CA 1.510 53.517 52.037 -0.049 0.000 0.622 138 A CB -0.795 18.187 19.000 -0.030 0.000 0.824 138 A HN 0.366 nan 8.150 nan 0.000 0.444 139 V N 0.856 120.736 119.914 -0.056 0.000 2.358 139 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 139 V C 2.080 178.150 176.094 -0.039 0.000 1.047 139 V CA 2.216 64.503 62.300 -0.022 0.000 1.035 139 V CB -0.838 30.995 31.823 0.017 0.000 0.658 139 V HN 0.472 nan 8.190 nan 0.000 0.452 140 D N 0.045 120.391 120.400 -0.090 0.000 2.117 140 D HA -0.182 4.458 4.640 -0.001 0.000 0.197 140 D C 2.144 178.417 176.300 -0.045 0.000 0.987 140 D CA 1.361 55.317 54.000 -0.073 0.000 0.829 140 D CB -0.217 40.523 40.800 -0.100 0.000 0.961 140 D HN 0.416 nan 8.370 nan 0.000 0.460 141 K N 0.662 121.035 120.400 -0.044 0.000 2.097 141 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 141 K C 1.995 178.583 176.600 -0.019 0.000 1.049 141 K CA 1.234 57.503 56.287 -0.030 0.000 0.933 141 K CB -0.015 32.469 32.500 -0.028 0.000 0.717 141 K HN 0.027 nan 8.250 nan 0.000 0.442 142 A N 0.550 123.363 122.820 -0.011 0.000 1.877 142 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 142 A C 2.219 179.804 177.584 0.002 0.000 1.186 142 A CA 1.721 53.758 52.037 0.000 0.000 0.620 142 A CB -0.629 18.381 19.000 0.017 0.000 0.822 142 A HN 0.174 nan 8.150 nan 0.000 0.443 143 V N -0.179 119.736 119.914 0.001 0.000 2.358 143 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 143 V C 3.031 179.124 176.094 -0.003 0.000 1.047 143 V CA 1.750 64.053 62.300 0.004 0.000 1.035 143 V CB -1.232 30.595 31.823 0.007 0.000 0.658 143 V HN 0.609 nan 8.190 nan 0.000 0.452 144 A N 0.816 123.630 122.820 -0.011 0.000 1.978 144 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 144 A C 2.443 180.020 177.584 -0.012 0.000 1.170 144 A CA 2.205 54.233 52.037 -0.014 0.000 0.636 144 A CB -0.646 18.342 19.000 -0.020 0.000 0.810 144 A HN 0.701 nan 8.150 nan 0.000 0.448 145 S N -2.281 113.412 115.700 -0.012 0.000 2.562 145 S HA 0.369 4.839 4.470 -0.001 0.000 0.221 145 S C 1.358 175.953 174.600 -0.008 0.000 0.975 145 S CA 1.121 59.312 58.200 -0.014 0.000 0.918 145 S CB -0.109 63.078 63.200 -0.022 0.000 0.772 145 S HN 1.906 nan 8.310 nan 0.000 0.531 146 G N -0.001 108.799 108.800 -0.000 0.000 2.184 146 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.206 146 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.206 146 G C -0.046 174.865 174.900 0.018 0.000 0.995 146 G CA -0.183 44.923 45.100 0.010 0.000 0.651 146 G HN 0.625 nan 8.290 nan 0.000 0.511 147 V N 1.248 121.171 119.914 0.015 0.000 2.649 147 V HA 0.484 4.604 4.120 -0.001 0.000 0.292 147 V C 1.146 177.263 176.094 0.037 0.000 1.055 147 V CA -0.596 61.719 62.300 0.025 0.000 1.023 147 V CB 1.831 33.666 31.823 0.020 0.000 0.992 147 V HN 0.221 nan 8.190 nan 0.000 0.480 148 V N 5.281 125.225 119.914 0.050 0.000 2.408 148 V HA 0.198 4.317 4.120 -0.001 0.000 0.267 148 V C 0.054 176.183 176.094 0.059 0.000 1.047 148 V CA -0.174 62.161 62.300 0.057 0.000 0.937 148 V CB 1.253 33.118 31.823 0.070 0.000 0.999 148 V HN 0.620 nan 8.190 nan 0.000 0.472 149 V N 6.551 126.499 119.914 0.057 0.000 2.347 149 V HA 0.456 4.576 4.120 -0.001 0.000 0.280 149 V C -0.072 176.061 176.094 0.065 0.000 1.021 149 V CA -0.500 61.838 62.300 0.063 0.000 0.847 149 V CB 1.569 33.429 31.823 0.062 0.000 0.990 149 V HN 0.592 nan 8.190 nan 0.000 0.444 150 V N 3.624 123.580 119.914 0.070 0.000 2.555 150 V HA 0.968 5.087 4.120 -0.001 0.000 0.302 150 V C 0.209 176.346 176.094 0.071 0.000 1.038 150 V CA -0.384 61.957 62.300 0.069 0.000 0.887 150 V CB 1.613 33.481 31.823 0.074 0.000 0.991 150 V HN 1.048 nan 8.190 nan 0.000 0.434 151 A N 2.857 125.714 122.820 0.062 0.000 2.572 151 A HA 0.927 5.246 4.320 -0.001 0.000 0.295 151 A C -0.249 177.366 177.584 0.051 0.000 1.072 151 A CA -0.269 51.804 52.037 0.061 0.000 0.691 151 A CB 1.516 20.547 19.000 0.052 0.000 1.291 151 A HN 1.555 nan 8.150 nan 0.000 0.404 152 A N 0.365 123.223 122.820 0.063 0.000 2.498 152 A HA 0.523 4.843 4.320 -0.001 0.000 0.239 152 A C 1.373 178.969 177.584 0.020 0.000 1.068 152 A CA 0.463 52.537 52.037 0.061 0.000 0.766 152 A CB -0.039 19.010 19.000 0.081 0.000 1.003 152 A HN 2.216 nan 8.150 nan 0.000 0.497 153 A N 1.814 124.637 122.820 0.006 0.000 1.968 153 A HA 0.464 4.783 4.320 -0.001 0.000 0.217 153 A C 1.417 178.976 177.584 -0.041 0.000 1.169 153 A CA 1.615 53.626 52.037 -0.043 0.000 0.638 153 A CB -0.741 18.223 19.000 -0.061 0.000 0.812 153 A HN 2.799 nan 8.150 nan 0.000 0.446 154 G N -1.671 107.135 108.800 0.011 0.000 2.428 154 G HA2 0.101 4.060 3.960 -0.001 0.000 0.681 154 G HA3 0.101 4.060 3.960 -0.001 0.000 0.681 154 G C -0.987 173.957 174.900 0.073 0.000 1.340 154 G CA -0.311 44.800 45.100 0.018 0.000 0.915 154 G HN 0.175 nan 8.290 nan 0.000 0.645 155 N N 0.507 119.255 118.700 0.079 0.000 2.610 155 N HA 0.209 4.948 4.740 -0.001 0.000 0.309 155 N C 0.279 175.857 175.510 0.113 0.000 1.536 155 N CA -0.254 52.892 53.050 0.159 0.000 0.954 155 N CB 1.198 39.715 38.487 0.049 0.000 1.310 155 N HN 0.511 nan 8.380 nan 0.000 0.502 156 E N 0.140 120.384 120.200 0.073 0.000 2.465 156 E HA 0.194 4.543 4.350 -0.001 0.000 0.195 156 E C 1.381 178.013 176.600 0.054 0.000 1.028 156 E CA -0.386 56.043 56.400 0.048 0.000 0.899 156 E CB 0.174 29.884 29.700 0.017 0.000 1.032 156 E HN 0.475 nan 8.360 nan 0.000 0.468 157 G N 1.737 110.580 108.800 0.072 0.000 2.594 157 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.297 157 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.297 157 G C 0.449 175.380 174.900 0.051 0.000 1.273 157 G CA 0.771 45.906 45.100 0.058 0.000 0.974 157 G HN 0.402 nan 8.290 nan 0.000 0.552 158 T N -3.814 110.791 114.554 0.085 0.000 2.949 158 T HA 0.711 5.060 4.350 -0.001 0.000 0.287 158 T C 0.204 174.967 174.700 0.105 0.000 1.034 158 T CA 0.559 62.737 62.100 0.130 0.000 1.018 158 T CB 2.120 71.128 68.868 0.234 0.000 1.135 158 T HN 1.990 nan 8.240 nan 0.000 0.532 159 S N 0.068 115.842 115.700 0.124 0.000 2.680 159 S HA 0.526 4.996 4.470 -0.001 0.000 0.153 159 S C 0.715 175.373 174.600 0.098 0.000 1.224 159 S CA 0.415 58.669 58.200 0.090 0.000 1.197 159 S CB -0.923 62.316 63.200 0.065 0.000 1.634 159 S HN 1.915 nan 8.310 nan 0.000 0.422 160 G N 2.795 111.656 108.800 0.101 0.000 2.591 160 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.298 160 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.298 160 G C 1.034 175.962 174.900 0.047 0.000 1.195 160 G CA 0.917 46.056 45.100 0.065 0.000 0.989 160 G HN 1.763 nan 8.290 nan 0.000 0.551 161 S N -0.009 115.683 115.700 -0.013 0.000 2.575 161 S HA 0.488 4.957 4.470 -0.001 0.000 0.215 161 S C 1.036 175.685 174.600 0.083 0.000 0.966 161 S CA 1.039 59.172 58.200 -0.112 0.000 0.911 161 S CB 0.053 63.159 63.200 -0.157 0.000 0.780 161 S HN 1.307 nan 8.310 nan 0.000 0.514 162 S N 2.172 117.956 115.700 0.139 0.000 2.603 162 S HA 0.466 4.935 4.470 -0.001 0.000 0.268 162 S C 0.069 174.788 174.600 0.198 0.000 1.317 162 S CA -0.621 57.667 58.200 0.148 0.000 1.012 162 S CB 1.333 64.580 63.200 0.078 0.000 0.926 162 S HN 0.437 nan 8.310 nan 0.000 0.539 163 S N 0.807 116.555 115.700 0.081 0.000 2.545 163 S HA 0.329 4.798 4.470 -0.001 0.000 0.275 163 S C 0.870 175.421 174.600 -0.083 0.000 1.299 163 S CA -0.258 57.895 58.200 -0.079 0.000 1.048 163 S CB 0.239 63.372 63.200 -0.111 0.000 0.938 163 S HN 0.861 nan 8.310 nan 0.000 0.496 164 T N 1.266 115.738 114.554 -0.138 0.000 3.145 164 T HA 0.278 4.627 4.350 -0.001 0.000 0.281 164 T C 0.036 174.660 174.700 -0.127 0.000 1.003 164 T CA -0.336 61.710 62.100 -0.089 0.000 0.901 164 T CB -0.275 68.568 68.868 -0.042 0.000 1.112 164 T HN 0.345 nan 8.240 nan 0.000 0.535 165 V N 2.383 122.180 119.914 -0.195 0.000 2.585 165 V HA 0.546 4.665 4.120 -0.001 0.000 0.296 165 V C 1.387 177.317 176.094 -0.273 0.000 1.035 165 V CA -0.078 62.087 62.300 -0.225 0.000 1.084 165 V CB 0.513 32.179 31.823 -0.261 0.000 0.953 165 V HN 0.638 nan 8.190 nan 0.000 0.483 166 G N 3.446 112.119 108.800 -0.211 0.000 2.543 166 G HA2 0.475 4.434 3.960 -0.001 0.000 0.290 166 G HA3 0.475 4.434 3.960 -0.001 0.000 0.290 166 G C -1.240 173.437 174.900 -0.371 0.000 1.310 166 G CA -0.459 44.525 45.100 -0.192 0.000 1.025 166 G HN 0.527 nan 8.290 nan 0.000 0.502 167 Y N -0.213 120.004 120.300 -0.139 0.000 2.361 167 Y HA 0.361 4.911 4.550 -0.001 0.000 0.332 167 Y C -1.190 174.651 175.900 -0.099 0.000 1.101 167 Y CA -2.061 55.895 58.100 -0.239 0.000 1.137 167 Y CB 2.460 40.765 38.460 -0.258 0.000 1.207 167 Y HN 0.314 nan 8.280 nan 0.000 0.463 168 P HA 0.060 nan 4.420 nan 0.000 0.257 168 P C 1.086 178.310 177.300 -0.127 0.000 1.281 168 P CA 0.565 63.657 63.100 -0.014 0.000 0.826 168 P CB 0.255 32.071 31.700 0.193 0.000 1.237 169 G N 1.316 110.028 108.800 -0.148 0.000 2.462 169 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.220 169 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.220 169 G C 1.654 176.413 174.900 -0.234 0.000 1.121 169 G CA 0.407 45.424 45.100 -0.138 0.000 0.758 169 G HN 0.278 nan 8.290 nan 0.000 0.559 170 K N -0.791 119.317 120.400 -0.486 0.000 2.280 170 K HA -0.034 4.285 4.320 -0.001 0.000 0.202 170 K C -0.002 176.414 176.600 -0.306 0.000 1.047 170 K CA 0.088 56.050 56.287 -0.543 0.000 0.942 170 K CB -0.135 31.744 32.500 -1.034 0.000 0.739 170 K HN 0.333 nan 8.250 nan 0.000 0.457 171 Y N 0.808 121.062 120.300 -0.078 0.000 2.411 171 Y HA 0.056 4.605 4.550 -0.002 0.000 0.333 171 Y C -1.536 174.351 175.900 -0.021 0.000 1.186 171 Y CA -2.660 55.435 58.100 -0.008 0.000 1.381 171 Y CB 0.133 38.614 38.460 0.035 0.000 1.273 171 Y HN 0.031 nan 8.280 nan 0.000 0.546 172 P HA -0.181 nan 4.420 nan 0.000 0.218 172 P C 1.177 178.516 177.300 0.065 0.000 1.148 172 P CA 2.147 65.293 63.100 0.077 0.000 0.822 172 P CB 0.113 31.848 31.700 0.059 0.000 0.784 173 S N -2.284 113.462 115.700 0.076 0.000 2.607 173 S HA 0.060 4.529 4.470 -0.001 0.000 0.224 173 S C 0.760 175.397 174.600 0.061 0.000 0.969 173 S CA 0.016 58.245 58.200 0.048 0.000 0.927 173 S CB -0.877 62.336 63.200 0.023 0.000 0.772 173 S HN -0.120 nan 8.310 nan 0.000 0.533 174 V N 1.804 121.769 119.914 0.084 0.000 2.732 174 V HA 0.436 4.556 4.120 -0.001 0.000 0.310 174 V C 0.016 176.136 176.094 0.043 0.000 1.053 174 V CA -1.106 61.237 62.300 0.071 0.000 0.957 174 V CB 1.624 33.505 31.823 0.096 0.000 1.018 174 V HN 0.357 nan 8.190 nan 0.000 0.452 175 I N 3.356 123.951 120.570 0.041 0.000 2.337 175 I HA 0.435 4.605 4.170 -0.001 0.000 0.291 175 I C 0.640 176.769 176.117 0.020 0.000 1.046 175 I CA 0.097 61.414 61.300 0.029 0.000 1.324 175 I CB 1.003 39.027 38.000 0.040 0.000 1.409 175 I HN 0.708 nan 8.210 nan 0.000 0.494 176 A N 7.121 129.938 122.820 -0.004 0.000 2.289 176 A HA 0.634 4.954 4.320 -0.001 0.000 0.298 176 A C -0.342 177.236 177.584 -0.011 0.000 1.208 176 A CA -0.415 51.610 52.037 -0.021 0.000 0.845 176 A CB 0.631 19.590 19.000 -0.068 0.000 1.125 176 A HN 0.488 nan 8.150 nan 0.000 0.517 177 V N 3.200 123.118 119.914 0.007 0.000 2.357 177 V HA 0.602 4.721 4.120 -0.001 0.000 0.284 177 V C 0.936 177.040 176.094 0.017 0.000 1.018 177 V CA -0.086 62.228 62.300 0.023 0.000 0.841 177 V CB 1.031 32.888 31.823 0.057 0.000 0.991 177 V HN 1.095 nan 8.190 nan 0.000 0.437 178 G N 3.029 111.823 108.800 -0.010 0.000 2.511 178 G HA2 0.748 4.707 3.960 -0.001 0.000 0.316 178 G HA3 0.748 4.707 3.960 -0.001 0.000 0.316 178 G C -0.512 174.380 174.900 -0.014 0.000 1.210 178 G CA -0.272 44.810 45.100 -0.030 0.000 0.969 178 G HN 1.065 nan 8.290 nan 0.000 0.492 179 A N -0.789 122.005 122.820 -0.044 0.000 2.350 179 A HA 0.750 5.069 4.320 -0.001 0.000 0.324 179 A C -0.120 177.396 177.584 -0.114 0.000 1.118 179 A CA -0.473 51.544 52.037 -0.033 0.000 0.783 179 A CB 1.519 20.547 19.000 0.047 0.000 1.236 179 A HN 1.773 nan 8.150 nan 0.000 0.457 180 V N 0.051 119.935 119.914 -0.050 0.000 2.919 180 V HA 0.778 4.898 4.120 -0.001 0.000 0.316 180 V C -0.233 175.861 176.094 0.001 0.000 1.077 180 V CA -0.768 61.517 62.300 -0.024 0.000 0.977 180 V CB 1.567 33.418 31.823 0.047 0.000 1.039 180 V HN 0.966 nan 8.190 nan 0.000 0.441 181 D N 1.202 121.611 120.400 0.016 0.000 2.478 181 D HA 0.274 4.913 4.640 -0.001 0.000 0.274 181 D C 1.032 177.383 176.300 0.086 0.000 1.234 181 D CA -0.136 53.895 54.000 0.052 0.000 1.069 181 D CB 0.626 41.448 40.800 0.037 0.000 1.113 181 D HN 0.399 nan 8.370 nan 0.000 0.571 182 S N -1.570 114.196 115.700 0.110 0.000 2.515 182 S HA -0.063 4.406 4.470 -0.001 0.000 0.231 182 S C 1.346 176.023 174.600 0.128 0.000 0.987 182 S CA 0.754 59.057 58.200 0.172 0.000 0.936 182 S CB -0.472 62.790 63.200 0.103 0.000 0.766 182 S HN 0.589 nan 8.310 nan 0.000 0.528 183 S N 1.153 116.898 115.700 0.074 0.000 2.575 183 S HA 0.216 4.685 4.470 -0.001 0.000 0.237 183 S C 0.242 174.878 174.600 0.060 0.000 0.975 183 S CA -0.479 57.753 58.200 0.054 0.000 0.960 183 S CB -0.218 62.997 63.200 0.026 0.000 0.822 183 S HN 0.312 nan 8.310 nan 0.000 0.472 184 N N 1.598 120.345 118.700 0.078 0.000 2.741 184 N HA -0.182 4.557 4.740 -0.001 0.000 0.251 184 N C -0.198 175.393 175.510 0.136 0.000 1.112 184 N CA 1.500 54.603 53.050 0.089 0.000 0.750 184 N CB -1.669 36.854 38.487 0.060 0.000 1.119 184 N HN 0.997 nan 8.380 nan 0.000 0.561 185 Q N 0.062 119.929 119.800 0.112 0.000 2.235 185 Q HA 0.373 4.712 4.340 -0.001 0.000 0.256 185 Q C 0.191 176.244 176.000 0.089 0.000 0.951 185 Q CA -0.864 55.033 55.803 0.157 0.000 0.890 185 Q CB 1.686 30.476 28.738 0.087 0.000 1.279 185 Q HN 0.282 nan 8.270 nan 0.000 0.444 186 R N 1.836 122.360 120.500 0.039 0.000 2.570 186 R HA 0.256 4.595 4.340 -0.001 0.000 0.277 186 R C -0.766 175.393 176.300 -0.234 0.000 1.039 186 R CA 0.416 56.380 56.100 -0.228 0.000 1.065 186 R CB 0.405 30.382 30.300 -0.538 0.000 0.964 186 R HN 0.745 nan 8.270 nan 0.000 0.428 187 A N 3.090 125.692 122.820 -0.363 0.000 2.462 187 A HA 0.075 4.394 4.320 -0.001 0.000 0.243 187 A C 1.366 178.603 177.584 -0.579 0.000 1.076 187 A CA 0.270 51.963 52.037 -0.574 0.000 0.773 187 A CB 0.414 18.762 19.000 -1.086 0.000 1.010 187 A HN 1.000 nan 8.150 nan 0.000 0.493 188 S N 1.599 117.081 115.700 -0.362 0.000 2.440 188 S HA -0.207 4.262 4.470 -0.001 0.000 0.238 188 S C 1.212 175.734 174.600 -0.129 0.000 1.010 188 S CA 1.763 59.857 58.200 -0.177 0.000 0.972 188 S CB -0.758 62.417 63.200 -0.041 0.000 0.774 188 S HN 1.099 nan 8.310 nan 0.000 0.501 189 F N 1.534 121.483 119.950 -0.001 0.000 2.743 189 F HA 0.465 4.991 4.527 -0.000 0.000 0.297 189 F C 0.979 176.770 175.800 -0.014 0.000 1.131 189 F CA -0.515 57.483 58.000 -0.003 0.000 1.426 189 F CB -0.967 38.032 39.000 -0.001 0.000 1.116 189 F HN 0.085 nan 8.300 nan 0.000 0.583 190 S N 1.468 116.990 115.700 -0.298 0.000 2.515 190 S HA 0.129 4.598 4.470 -0.001 0.000 0.285 190 S C 0.570 175.130 174.600 -0.067 0.000 1.265 190 S CA -0.351 57.757 58.200 -0.152 0.000 1.079 190 S CB -0.112 62.909 63.200 -0.299 0.000 0.877 190 S HN 0.384 nan 8.310 nan 0.000 0.493 191 S N 2.662 118.347 115.700 -0.025 0.000 2.576 191 S HA 0.396 4.865 4.470 -0.001 0.000 0.272 191 S C 0.071 174.570 174.600 -0.169 0.000 1.352 191 S CA -0.234 57.921 58.200 -0.075 0.000 1.021 191 S CB 0.695 63.851 63.200 -0.073 0.000 0.887 191 S HN 0.845 nan 8.310 nan 0.000 0.542 192 V N -1.200 118.559 119.914 -0.259 0.000 3.160 192 V HA 1.102 5.221 4.120 -0.001 0.000 0.310 192 V C 0.053 175.657 176.094 -0.816 0.000 1.181 192 V CA -0.066 61.916 62.300 -0.530 0.000 1.047 192 V CB 1.279 32.791 31.823 -0.518 0.000 1.068 192 V HN 1.273 nan 8.190 nan 0.000 0.441 193 G N 0.966 108.984 108.800 -1.304 0.000 2.359 193 G HA2 0.315 4.274 3.960 -0.001 0.000 0.314 193 G HA3 0.315 4.274 3.960 -0.001 0.000 0.314 193 G C -2.998 171.524 174.900 -0.631 0.000 1.364 193 G CA 0.064 44.485 45.100 -1.131 0.000 0.978 193 G HN 0.587 nan 8.290 nan 0.000 0.615 194 P HA 0.053 nan 4.420 nan 0.000 0.222 194 P C 1.139 178.368 177.300 -0.119 0.000 1.147 194 P CA 1.359 64.392 63.100 -0.112 0.000 0.790 194 P CB 0.158 31.852 31.700 -0.010 0.000 0.780 195 E N -1.026 119.078 120.200 -0.160 0.000 2.502 195 E HA 0.047 4.396 4.350 -0.001 0.000 0.194 195 E C 0.460 176.976 176.600 -0.139 0.000 1.062 195 E CA -0.110 56.209 56.400 -0.135 0.000 0.867 195 E CB -0.619 28.984 29.700 -0.161 0.000 0.888 195 E HN 0.164 nan 8.360 nan 0.000 0.510 196 L N 1.333 122.450 121.223 -0.177 0.000 2.410 196 L HA 0.075 4.414 4.340 -0.001 0.000 0.273 196 L C 0.296 177.117 176.870 -0.083 0.000 1.144 196 L CA 0.532 55.283 54.840 -0.148 0.000 0.863 196 L CB 0.682 42.609 42.059 -0.219 0.000 1.140 196 L HN -0.109 nan 8.230 nan 0.000 0.463 197 D N 3.731 124.103 120.400 -0.048 0.000 2.414 197 D HA 0.137 4.776 4.640 -0.001 0.000 0.237 197 D C 0.147 176.451 176.300 0.007 0.000 0.975 197 D CA 1.403 55.394 54.000 -0.015 0.000 0.917 197 D CB 0.438 41.235 40.800 -0.005 0.000 1.061 197 D HN 0.418 nan 8.370 nan 0.000 0.480 198 V N -2.439 117.482 119.914 0.011 0.000 3.206 198 V HA 0.604 4.724 4.120 -0.001 0.000 0.305 198 V C -1.080 175.032 176.094 0.029 0.000 1.257 198 V CA -1.069 61.250 62.300 0.032 0.000 1.057 198 V CB 2.676 34.522 31.823 0.037 0.000 1.075 198 V HN -0.173 nan 8.190 nan 0.000 0.443 199 M N 1.495 121.123 119.600 0.045 0.000 2.664 199 M HA 0.971 5.450 4.480 -0.001 0.000 0.314 199 M C -0.114 176.198 176.300 0.019 0.000 1.200 199 M CA -0.315 55.005 55.300 0.034 0.000 0.916 199 M CB 1.736 34.379 32.600 0.071 0.000 1.717 199 M HN 1.366 nan 8.290 nan 0.000 0.470 200 A N 1.686 124.501 122.820 -0.008 0.000 2.602 200 A HA 0.913 5.233 4.320 -0.001 0.000 0.290 200 A C -2.901 174.597 177.584 -0.144 0.000 1.114 200 A CA -1.351 50.641 52.037 -0.076 0.000 0.683 200 A CB 1.205 20.184 19.000 -0.035 0.000 1.281 200 A HN 0.502 nan 8.150 nan 0.000 0.416 201 P HA 0.353 nan 4.420 nan 0.000 0.268 201 P C 0.510 177.741 177.300 -0.115 0.000 1.204 201 P CA 0.690 63.638 63.100 -0.254 0.000 0.768 201 P CB 0.811 32.287 31.700 -0.373 0.000 0.842 202 G N 1.494 110.331 108.800 0.062 0.000 4.765 202 G HA2 0.291 4.250 3.960 -0.001 0.000 0.276 202 G HA3 0.291 4.250 3.960 -0.001 0.000 0.276 202 G C -0.818 174.257 174.900 0.290 0.000 0.986 202 G CA 0.048 45.271 45.100 0.205 0.000 0.755 202 G HN 0.393 nan 8.290 nan 0.000 0.391 203 V N 0.764 120.808 119.914 0.217 0.000 2.444 203 V HA 0.606 4.725 4.120 -0.001 0.000 0.294 203 V C 0.885 177.097 176.094 0.197 0.000 1.022 203 V CA -0.089 62.353 62.300 0.236 0.000 0.850 203 V CB 1.418 33.349 31.823 0.180 0.000 0.992 203 V HN 0.530 nan 8.190 nan 0.000 0.426 204 S N 4.949 120.765 115.700 0.193 0.000 3.608 204 S HA -0.137 4.332 4.470 -0.001 0.000 0.382 204 S C -0.035 174.679 174.600 0.190 0.000 0.945 204 S CA -0.105 58.196 58.200 0.169 0.000 1.256 204 S CB -0.940 62.339 63.200 0.131 0.000 0.913 204 S HN 0.478 nan 8.310 nan 0.000 0.518 205 I N 3.317 124.033 120.570 0.244 0.000 2.347 205 I HA 0.206 4.375 4.170 -0.001 0.000 0.294 205 I C 0.971 177.250 176.117 0.270 0.000 1.090 205 I CA 0.152 61.621 61.300 0.282 0.000 1.314 205 I CB 0.640 38.869 38.000 0.381 0.000 1.423 205 I HN 0.451 nan 8.210 nan 0.000 0.503 206 Q N 4.474 124.368 119.800 0.158 0.000 2.296 206 Q HA 0.384 4.724 4.340 -0.001 0.000 0.262 206 Q C 0.020 175.993 176.000 -0.045 0.000 0.981 206 Q CA 0.104 55.963 55.803 0.093 0.000 0.905 206 Q CB 2.154 30.930 28.738 0.063 0.000 1.186 206 Q HN 0.691 nan 8.270 nan 0.000 0.399 207 S N 0.631 116.218 115.700 -0.189 0.000 2.752 207 S HA 0.442 4.911 4.470 -0.001 0.000 0.284 207 S C -1.026 173.456 174.600 -0.197 0.000 1.189 207 S CA -0.546 57.414 58.200 -0.401 0.000 0.835 207 S CB 1.124 63.698 63.200 -1.043 0.000 1.192 207 S HN 0.649 nan 8.310 nan 0.000 0.506 208 T N 1.455 115.869 114.554 -0.235 0.000 2.888 208 T HA 0.542 4.891 4.350 -0.001 0.000 0.301 208 T C -0.151 174.438 174.700 -0.186 0.000 1.001 208 T CA -0.199 61.715 62.100 -0.311 0.000 1.147 208 T CB -0.353 68.137 68.868 -0.629 0.000 0.931 208 T HN 0.434 nan 8.240 nan 0.000 0.541 209 L N 3.664 124.820 121.223 -0.112 0.000 2.323 209 L HA 0.540 4.879 4.340 -0.001 0.000 0.265 209 L C -2.312 174.589 176.870 0.051 0.000 1.012 209 L CA -3.192 51.648 54.840 0.001 0.000 0.820 209 L CB 2.370 44.421 42.059 -0.013 0.000 1.334 209 L HN 0.418 nan 8.230 nan 0.000 0.427 210 P HA 0.089 nan 4.420 nan 0.000 0.268 210 P C 0.397 177.696 177.300 -0.001 0.000 1.208 210 P CA 0.423 63.557 63.100 0.057 0.000 0.777 210 P CB 0.513 32.245 31.700 0.054 0.000 0.875 211 G N 1.585 110.365 108.800 -0.033 0.000 2.171 211 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.238 211 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.238 211 G C 0.390 175.184 174.900 -0.178 0.000 1.039 211 G CA 0.089 45.141 45.100 -0.080 0.000 0.759 211 G HN 0.740 nan 8.290 nan 0.000 0.501 212 N N -1.183 117.301 118.700 -0.360 0.000 2.714 212 N HA -0.171 4.569 4.740 -0.001 0.000 0.253 212 N C 0.212 175.447 175.510 -0.459 0.000 1.024 212 N CA 2.075 54.715 53.050 -0.684 0.000 0.726 212 N CB -0.743 37.480 38.487 -0.441 0.000 0.908 212 N HN 0.966 nan 8.380 nan 0.000 0.542 213 K N 0.144 120.308 120.400 -0.393 0.000 2.395 213 K HA 0.604 4.924 4.320 -0.001 0.000 0.245 213 K C -0.952 175.357 176.600 -0.485 0.000 1.017 213 K CA -0.599 55.520 56.287 -0.280 0.000 0.852 213 K CB 1.381 33.821 32.500 -0.100 0.000 1.311 213 K HN 0.113 nan 8.250 nan 0.000 0.452 214 Y N -1.192 119.150 120.300 0.070 0.000 2.534 214 Y HA 0.629 5.178 4.550 -0.001 0.000 0.345 214 Y C 0.146 176.041 175.900 -0.008 0.000 1.031 214 Y CA -0.809 57.308 58.100 0.028 0.000 1.022 214 Y CB 2.961 41.437 38.460 0.026 0.000 1.292 214 Y HN 0.763 nan 8.280 nan 0.000 0.459 215 G N 0.151 109.021 108.800 0.116 0.000 2.466 215 G HA2 0.607 4.567 3.960 -0.001 0.000 0.291 215 G HA3 0.607 4.567 3.960 -0.001 0.000 0.291 215 G C -2.144 172.765 174.900 0.015 0.000 1.460 215 G CA -0.384 44.724 45.100 0.013 0.000 0.791 215 G HN 0.777 nan 8.290 nan 0.000 0.505 216 A N -0.354 122.448 122.820 -0.030 0.000 2.325 216 A HA 0.918 5.238 4.320 -0.001 0.000 0.333 216 A C -1.526 176.023 177.584 -0.058 0.000 1.155 216 A CA -0.556 51.518 52.037 0.062 0.000 0.814 216 A CB 1.191 20.250 19.000 0.100 0.000 1.206 216 A HN 0.819 nan 8.150 nan 0.000 0.482 217 Y N 0.365 120.661 120.300 -0.006 0.000 2.605 217 Y HA 0.492 5.041 4.550 -0.001 0.000 0.343 217 Y C -0.269 175.623 175.900 -0.014 0.000 1.036 217 Y CA -1.829 56.183 58.100 -0.147 0.000 1.065 217 Y CB 2.122 40.313 38.460 -0.448 0.000 1.288 217 Y HN 0.674 nan 8.280 nan 0.000 0.481 218 N N 0.330 119.105 118.700 0.125 0.000 2.269 218 N HA 0.760 5.499 4.740 -0.001 0.000 0.304 218 N C -0.440 174.983 175.510 -0.145 0.000 1.072 218 N CA -0.396 52.690 53.050 0.060 0.000 0.802 218 N CB 2.227 40.715 38.487 0.002 0.000 1.348 218 N HN 0.882 nan 8.380 nan 0.000 0.484 219 G N -1.043 107.753 108.800 -0.007 0.000 2.350 219 G HA2 0.031 3.990 3.960 -0.001 0.000 0.305 219 G HA3 0.031 3.990 3.960 -0.001 0.000 0.305 219 G C 0.421 175.459 174.900 0.230 0.000 1.479 219 G CA -0.106 44.900 45.100 -0.156 0.000 0.949 219 G HN 0.419 nan 8.290 nan 0.000 0.651 220 T N -1.888 112.827 114.554 0.267 0.000 3.035 220 T HA 0.013 4.363 4.350 -0.001 0.000 0.268 220 T C 2.249 177.044 174.700 0.159 0.000 1.109 220 T CA 2.131 64.362 62.100 0.219 0.000 1.119 220 T CB -0.107 68.864 68.868 0.171 0.000 0.900 220 T HN 0.545 nan 8.240 nan 0.000 0.503 221 S N 1.373 117.155 115.700 0.137 0.000 2.474 221 S HA 0.076 4.545 4.470 -0.001 0.000 0.235 221 S C 1.642 176.328 174.600 0.143 0.000 0.997 221 S CA 0.935 59.227 58.200 0.154 0.000 0.949 221 S CB -0.400 62.946 63.200 0.243 0.000 0.766 221 S HN 0.373 nan 8.310 nan 0.000 0.517 222 M N 0.840 120.544 119.600 0.173 0.000 2.476 222 M HA 0.286 4.765 4.480 -0.001 0.000 0.262 222 M C 2.117 178.615 176.300 0.330 0.000 1.111 222 M CA 0.562 56.009 55.300 0.245 0.000 1.127 222 M CB -0.561 32.213 32.600 0.290 0.000 1.376 222 M HN 0.306 nan 8.290 nan 0.000 0.465 223 A N -1.023 121.955 122.820 0.264 0.000 1.872 223 A HA -0.099 4.220 4.320 -0.001 0.000 0.214 223 A C 2.285 180.024 177.584 0.258 0.000 1.187 223 A CA 1.764 53.944 52.037 0.240 0.000 0.614 223 A CB -1.123 17.956 19.000 0.132 0.000 0.826 223 A HN 0.392 nan 8.150 nan 0.000 0.442 224 S N 0.295 116.103 115.700 0.180 0.000 2.393 224 S HA -0.162 4.307 4.470 -0.001 0.000 0.235 224 S C -0.110 174.572 174.600 0.135 0.000 1.061 224 S CA 2.159 60.443 58.200 0.140 0.000 1.129 224 S CB -0.983 62.287 63.200 0.116 0.000 1.011 224 S HN 0.479 nan 8.310 nan 0.000 0.436 225 P HA -0.097 nan 4.420 nan 0.000 0.219 225 P C 0.587 177.892 177.300 0.008 0.000 1.146 225 P CA 1.528 64.651 63.100 0.039 0.000 0.808 225 P CB -0.362 31.331 31.700 -0.013 0.000 0.779 226 H N -0.690 118.410 119.070 0.051 0.000 2.353 226 H HA -0.073 4.483 4.556 -0.001 0.000 0.300 226 H C 1.989 177.342 175.328 0.041 0.000 1.090 226 H CA 1.423 57.495 56.048 0.039 0.000 1.327 226 H CB -0.873 28.909 29.762 0.034 0.000 1.383 226 H HN -0.081 nan 8.280 nan 0.000 0.508 227 V N 0.409 120.426 119.914 0.172 0.000 2.323 227 V HA -0.186 3.933 4.120 -0.001 0.000 0.244 227 V C 2.591 178.740 176.094 0.092 0.000 1.041 227 V CA 1.386 63.755 62.300 0.115 0.000 1.025 227 V CB -1.018 30.864 31.823 0.099 0.000 0.656 227 V HN 0.561 nan 8.190 nan 0.000 0.451 228 A N 0.989 123.860 122.820 0.086 0.000 1.892 228 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 228 A C 2.430 180.055 177.584 0.069 0.000 1.188 228 A CA 2.283 54.365 52.037 0.075 0.000 0.631 228 A CB -1.409 17.634 19.000 0.072 0.000 0.822 228 A HN 0.541 nan 8.150 nan 0.000 0.447 229 G N -0.825 108.008 108.800 0.056 0.000 2.442 229 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.219 229 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.219 229 G C 1.707 176.649 174.900 0.069 0.000 1.141 229 G CA 1.507 46.639 45.100 0.052 0.000 0.763 229 G HN 0.858 nan 8.290 nan 0.000 0.554 230 A N 1.180 124.045 122.820 0.075 0.000 1.898 230 A HA 0.304 4.623 4.320 -0.001 0.000 0.216 230 A C 2.831 180.456 177.584 0.069 0.000 1.181 230 A CA 2.126 54.206 52.037 0.071 0.000 0.620 230 A CB -0.793 18.252 19.000 0.074 0.000 0.819 230 A HN 0.776 nan 8.150 nan 0.000 0.442 231 A N -0.027 122.838 122.820 0.076 0.000 1.908 231 A HA 0.100 4.419 4.320 -0.001 0.000 0.218 231 A C 2.487 180.111 177.584 0.067 0.000 1.181 231 A CA 2.226 54.312 52.037 0.080 0.000 0.627 231 A CB -0.994 18.056 19.000 0.083 0.000 0.818 231 A HN 1.082 nan 8.150 nan 0.000 0.445 232 A N -0.469 122.390 122.820 0.065 0.000 1.930 232 A HA 0.029 4.348 4.320 -0.001 0.000 0.217 232 A C 2.148 179.759 177.584 0.046 0.000 1.175 232 A CA 1.381 53.454 52.037 0.059 0.000 0.627 232 A CB -0.531 18.508 19.000 0.066 0.000 0.815 232 A HN 0.477 nan 8.150 nan 0.000 0.443 233 L N -0.712 120.543 121.223 0.053 0.000 2.056 233 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 233 L C 2.442 179.291 176.870 -0.035 0.000 1.078 233 L CA 1.196 56.065 54.840 0.048 0.000 0.749 233 L CB -0.554 41.553 42.059 0.081 0.000 0.901 233 L HN 0.347 nan 8.230 nan 0.000 0.433 234 I N -0.163 120.390 120.570 -0.030 0.000 2.163 234 I HA -0.342 3.827 4.170 -0.001 0.000 0.243 234 I C 2.400 178.410 176.117 -0.178 0.000 1.085 234 I CA 1.544 62.781 61.300 -0.105 0.000 1.347 234 I CB -0.288 37.712 38.000 0.000 0.000 1.044 234 I HN 0.195 nan 8.210 nan 0.000 0.408 235 L N 0.291 121.474 121.223 -0.068 0.000 2.191 235 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 235 L C 2.680 179.492 176.870 -0.096 0.000 1.103 235 L CA 1.460 56.267 54.840 -0.056 0.000 0.769 235 L CB -0.599 41.474 42.059 0.024 0.000 0.908 235 L HN 0.404 nan 8.230 nan 0.000 0.438 236 S N -0.718 114.931 115.700 -0.086 0.000 2.436 236 S HA -0.191 4.278 4.470 -0.001 0.000 0.228 236 S C 1.955 176.453 174.600 -0.169 0.000 1.014 236 S CA 0.811 58.989 58.200 -0.037 0.000 0.950 236 S CB -0.070 63.175 63.200 0.076 0.000 0.784 236 S HN 0.381 nan 8.310 nan 0.000 0.504 237 K N 0.314 120.407 120.400 -0.513 0.000 2.211 237 K HA 0.058 4.378 4.320 -0.001 0.000 0.201 237 K C 0.034 176.024 176.600 -1.015 0.000 1.052 237 K CA 0.594 56.227 56.287 -1.091 0.000 0.973 237 K CB 0.179 31.847 32.500 -1.386 0.000 0.766 237 K HN 0.400 nan 8.250 nan 0.000 0.466 238 H N 0.442 119.164 119.070 -0.580 0.000 2.448 238 H HA 0.164 4.720 4.556 -0.001 0.000 0.237 238 H C -2.191 172.926 175.328 -0.351 0.000 1.391 238 H CA -1.837 53.821 56.048 -0.650 0.000 1.477 238 H CB 1.633 30.399 29.762 -1.659 0.000 1.520 238 H HN 0.194 nan 8.280 nan 0.000 0.502 239 P HA -0.094 nan 4.420 nan 0.000 0.223 239 P C 0.928 178.269 177.300 0.069 0.000 1.151 239 P CA 0.721 63.817 63.100 -0.007 0.000 0.787 239 P CB 0.755 32.451 31.700 -0.008 0.000 0.788 240 N N -1.325 117.440 118.700 0.109 0.000 2.494 240 N HA -0.037 4.702 4.740 -0.001 0.000 0.182 240 N C 0.379 176.069 175.510 0.300 0.000 1.076 240 N CA 0.298 53.454 53.050 0.176 0.000 0.908 240 N CB -0.388 38.205 38.487 0.176 0.000 0.967 240 N HN 0.145 nan 8.380 nan 0.000 0.449 241 W N 2.041 123.366 121.300 0.041 0.000 2.158 241 W HA 0.081 4.741 4.660 -0.000 0.000 0.339 241 W C 1.324 177.848 176.519 0.008 0.000 1.294 241 W CA -0.840 56.511 57.345 0.011 0.000 1.231 241 W CB -0.379 29.082 29.460 0.003 0.000 1.143 241 W HN -0.135 nan 8.180 nan 0.000 0.571 242 T N -0.267 114.381 114.554 0.156 0.000 2.824 242 T HA 0.094 4.443 4.350 -0.001 0.000 0.277 242 T C 1.230 175.982 174.700 0.086 0.000 0.975 242 T CA -0.377 61.772 62.100 0.081 0.000 0.966 242 T CB 0.767 69.642 68.868 0.011 0.000 1.054 242 T HN 0.431 nan 8.240 nan 0.000 0.533 243 N N 0.474 119.209 118.700 0.059 0.000 2.223 243 N HA -0.114 4.625 4.740 -0.001 0.000 0.185 243 N C 1.522 177.051 175.510 0.032 0.000 1.016 243 N CA 1.518 54.603 53.050 0.059 0.000 0.863 243 N CB -1.636 36.878 38.487 0.044 0.000 0.983 243 N HN 0.664 nan 8.380 nan 0.000 0.429 244 T N 1.370 115.922 114.554 -0.004 0.000 2.684 244 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 244 T C 1.873 176.523 174.700 -0.083 0.000 1.036 244 T CA 1.569 63.645 62.100 -0.040 0.000 1.148 244 T CB -0.251 68.582 68.868 -0.059 0.000 0.863 244 T HN 0.369 nan 8.240 nan 0.000 0.436 245 Q N 0.050 119.768 119.800 -0.137 0.000 2.050 245 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 245 Q C 2.625 178.545 176.000 -0.134 0.000 0.980 245 Q CA 1.161 56.772 55.803 -0.320 0.000 0.840 245 Q CB -0.336 28.018 28.738 -0.640 0.000 0.898 245 Q HN 0.349 nan 8.270 nan 0.000 0.424 246 V N 0.850 120.833 119.914 0.115 0.000 2.295 246 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 246 V C 2.333 178.500 176.094 0.121 0.000 1.049 246 V CA 2.041 64.486 62.300 0.241 0.000 1.024 246 V CB -0.596 31.364 31.823 0.229 0.000 0.648 246 V HN 0.322 nan 8.190 nan 0.000 0.447 247 R N 0.011 120.548 120.500 0.062 0.000 2.073 247 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 247 R C 2.536 178.847 176.300 0.018 0.000 1.134 247 R CA 1.944 58.069 56.100 0.040 0.000 0.952 247 R CB -0.366 29.949 30.300 0.025 0.000 0.850 247 R HN 0.479 nan 8.270 nan 0.000 0.433 248 S N -0.024 115.665 115.700 -0.019 0.000 2.353 248 S HA -0.178 4.291 4.470 -0.001 0.000 0.222 248 S C 1.936 176.520 174.600 -0.027 0.000 1.035 248 S CA 1.668 59.840 58.200 -0.046 0.000 1.025 248 S CB -0.377 62.758 63.200 -0.109 0.000 0.902 248 S HN 0.431 nan 8.310 nan 0.000 0.440 249 S N 0.852 116.540 115.700 -0.019 0.000 2.370 249 S HA -0.001 4.469 4.470 -0.001 0.000 0.226 249 S C 1.807 176.450 174.600 0.072 0.000 1.033 249 S CA 0.928 59.155 58.200 0.044 0.000 1.011 249 S CB -0.459 62.844 63.200 0.173 0.000 0.852 249 S HN 0.388 nan 8.310 nan 0.000 0.457 250 L N 0.889 122.161 121.223 0.082 0.000 2.012 250 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 250 L C 2.583 179.481 176.870 0.047 0.000 1.073 250 L CA 1.662 56.545 54.840 0.070 0.000 0.748 250 L CB -0.451 41.653 42.059 0.074 0.000 0.891 250 L HN 0.407 nan 8.230 nan 0.000 0.431 251 E N -0.580 119.640 120.200 0.033 0.000 2.216 251 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 251 E C 1.297 177.908 176.600 0.018 0.000 0.988 251 E CA 0.446 56.860 56.400 0.024 0.000 0.834 251 E CB 0.030 29.739 29.700 0.015 0.000 0.772 251 E HN 0.408 nan 8.360 nan 0.000 0.479 252 N N 0.320 119.028 118.700 0.013 0.000 2.398 252 N HA -0.030 4.709 4.740 -0.001 0.000 0.188 252 N C 0.760 176.280 175.510 0.016 0.000 1.122 252 N CA 0.801 53.856 53.050 0.007 0.000 0.866 252 N CB 0.697 39.179 38.487 -0.008 0.000 0.970 252 N HN 0.167 nan 8.380 nan 0.000 0.462 253 T N -3.810 110.760 114.554 0.026 0.000 3.170 253 T HA 0.100 4.449 4.350 -0.001 0.000 0.288 253 T C 0.642 175.358 174.700 0.027 0.000 0.992 253 T CA -0.495 61.623 62.100 0.030 0.000 0.909 253 T CB -0.355 68.540 68.868 0.044 0.000 1.133 253 T HN 0.032 nan 8.240 nan 0.000 0.530 254 T N 0.763 115.333 114.554 0.026 0.000 2.802 254 T HA 0.340 4.689 4.350 -0.001 0.000 0.305 254 T C 0.116 174.826 174.700 0.016 0.000 1.053 254 T CA -0.230 61.885 62.100 0.025 0.000 1.058 254 T CB 0.546 69.431 68.868 0.030 0.000 0.988 254 T HN 0.121 nan 8.240 nan 0.000 0.539 255 T N 3.264 117.826 114.554 0.014 0.000 2.728 255 T HA 0.260 4.610 4.350 -0.001 0.000 0.296 255 T C 0.275 174.971 174.700 -0.006 0.000 0.940 255 T CA -0.853 61.248 62.100 0.003 0.000 1.013 255 T CB 0.330 69.199 68.868 0.002 0.000 0.912 255 T HN 0.424 nan 8.240 nan 0.000 0.484 256 K N 4.349 124.738 120.400 -0.018 0.000 2.401 256 K HA 0.298 4.617 4.320 -0.001 0.000 0.278 256 K C 0.326 176.870 176.600 -0.094 0.000 1.018 256 K CA -0.031 56.234 56.287 -0.037 0.000 0.981 256 K CB 0.965 33.447 32.500 -0.029 0.000 0.933 256 K HN 0.514 nan 8.250 nan 0.000 0.477 257 L N 0.369 121.492 121.223 -0.168 0.000 2.679 257 L HA 0.397 4.737 4.340 -0.001 0.000 0.217 257 L C 1.425 177.981 176.870 -0.524 0.000 1.659 257 L CA -0.268 54.330 54.840 -0.404 0.000 2.908 257 L CB -0.300 41.468 42.059 -0.486 0.000 2.698 257 L HN 0.728 nan 8.230 nan 0.000 0.828 258 G N -1.230 106.996 108.800 -0.956 0.000 2.940 258 G HA2 0.100 4.060 3.960 -0.001 0.000 0.164 258 G HA3 0.100 4.060 3.960 -0.001 0.000 0.164 258 G C -1.133 173.773 174.900 0.009 0.000 1.326 258 G CA -0.200 44.672 45.100 -0.380 0.000 1.020 258 G HN 0.363 nan 8.290 nan 0.000 0.586 259 D N 0.098 120.628 120.400 0.218 0.000 2.487 259 D HA -0.008 4.631 4.640 -0.001 0.000 0.243 259 D C 2.011 178.528 176.300 0.361 0.000 1.154 259 D CA 0.595 54.773 54.000 0.298 0.000 0.876 259 D CB 1.146 42.179 40.800 0.389 0.000 1.161 259 D HN 0.249 nan 8.370 nan 0.000 0.478 260 S N 3.924 119.759 115.700 0.225 0.000 2.420 260 S HA -0.273 4.196 4.470 -0.001 0.000 0.237 260 S C 1.992 176.670 174.600 0.131 0.000 1.023 260 S CA 0.637 58.941 58.200 0.173 0.000 0.991 260 S CB -0.665 62.597 63.200 0.103 0.000 0.792 260 S HN 0.613 nan 8.310 nan 0.000 0.488 261 F N 1.519 121.446 119.950 -0.039 0.000 2.161 261 F HA -0.086 4.442 4.527 0.001 0.000 0.300 261 F C 1.829 177.393 175.800 -0.394 0.000 1.089 261 F CA 1.472 59.308 58.000 -0.273 0.000 1.282 261 F CB -0.308 38.407 39.000 -0.475 0.000 1.010 261 F HN 0.221 nan 8.300 nan 0.000 0.485 262 Y N -3.369 117.021 120.300 0.151 0.000 2.503 262 Y HA 0.032 4.580 4.550 -0.003 0.000 0.277 262 Y C 1.075 176.789 175.900 -0.309 0.000 1.102 262 Y CA 0.611 58.668 58.100 -0.071 0.000 1.261 262 Y CB -0.113 38.361 38.460 0.023 0.000 1.096 262 Y HN -0.001 nan 8.280 nan 0.000 0.546 263 Y N -0.906 119.461 120.300 0.113 0.000 2.527 263 Y HA 0.392 4.941 4.550 -0.003 0.000 0.247 263 Y C 1.592 177.500 175.900 0.013 0.000 1.138 263 Y CA -0.102 58.031 58.100 0.055 0.000 1.228 263 Y CB 0.535 39.038 38.460 0.072 0.000 1.252 263 Y HN 0.097 nan 8.280 nan 0.000 0.531 264 G N 1.348 110.212 108.800 0.106 0.000 2.582 264 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.288 264 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.288 264 G C 0.969 175.924 174.900 0.092 0.000 1.247 264 G CA 0.452 45.584 45.100 0.054 0.000 0.972 264 G HN 0.284 nan 8.290 nan 0.000 0.557 265 K N 2.041 122.479 120.400 0.064 0.000 2.486 265 K HA 0.346 4.665 4.320 -0.001 0.000 0.194 265 K C 1.302 177.939 176.600 0.062 0.000 1.033 265 K CA 1.111 57.431 56.287 0.055 0.000 1.004 265 K CB -0.105 32.416 32.500 0.035 0.000 0.798 265 K HN 1.895 nan 8.250 nan 0.000 0.495 266 G N 1.384 110.242 108.800 0.097 0.000 2.362 266 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.517 266 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.517 266 G C -1.617 173.333 174.900 0.084 0.000 1.256 266 G CA -0.867 44.290 45.100 0.094 0.000 1.027 266 G HN 0.100 nan 8.290 nan 0.000 0.491 267 L N 1.309 122.571 121.223 0.066 0.000 2.367 267 L HA 0.690 5.029 4.340 -0.001 0.000 0.275 267 L C 1.165 178.052 176.870 0.030 0.000 1.129 267 L CA -0.505 54.362 54.840 0.045 0.000 0.839 267 L CB 0.443 42.523 42.059 0.035 0.000 1.133 267 L HN 0.881 nan 8.230 nan 0.000 0.453 268 I N 2.025 122.612 120.570 0.027 0.000 2.836 268 I HA 0.276 4.445 4.170 -0.001 0.000 0.285 268 I C -0.060 176.068 176.117 0.018 0.000 1.174 268 I CA 0.051 61.369 61.300 0.029 0.000 1.405 268 I CB 0.392 38.417 38.000 0.041 0.000 1.385 268 I HN 0.736 nan 8.210 nan 0.000 0.594 269 N N 4.826 123.539 118.700 0.023 0.000 2.576 269 N HA 0.146 4.885 4.740 -0.001 0.000 0.269 269 N C -0.047 175.477 175.510 0.023 0.000 1.058 269 N CA -0.553 52.506 53.050 0.015 0.000 0.860 269 N CB 1.913 40.408 38.487 0.015 0.000 1.249 269 N HN 0.706 nan 8.380 nan 0.000 0.525 270 V N 3.735 123.658 119.914 0.016 0.000 2.809 270 V HA -0.092 4.027 4.120 -0.001 0.000 0.256 270 V C 2.122 178.227 176.094 0.019 0.000 1.080 270 V CA 1.917 64.231 62.300 0.024 0.000 1.102 270 V CB -0.246 31.590 31.823 0.023 0.000 0.705 270 V HN 0.765 nan 8.190 nan 0.000 0.475 271 Q N -0.097 119.707 119.800 0.007 0.000 2.079 271 Q HA -0.151 4.188 4.340 -0.001 0.000 0.200 271 Q C 2.184 178.201 176.000 0.028 0.000 0.974 271 Q CA 2.031 57.840 55.803 0.010 0.000 0.840 271 Q CB -0.308 28.430 28.738 0.001 0.000 0.898 271 Q HN 0.705 nan 8.270 nan 0.000 0.430 272 A N 0.858 123.697 122.820 0.032 0.000 1.873 272 A HA -0.047 4.272 4.320 -0.001 0.000 0.215 272 A C 2.327 179.953 177.584 0.069 0.000 1.186 272 A CA 1.549 53.613 52.037 0.045 0.000 0.616 272 A CB -1.062 17.960 19.000 0.036 0.000 0.823 272 A HN 0.555 nan 8.150 nan 0.000 0.442 273 A N -0.136 122.728 122.820 0.073 0.000 1.978 273 A HA 0.118 4.437 4.320 -0.001 0.000 0.220 273 A C 2.390 180.065 177.584 0.151 0.000 1.170 273 A CA 2.086 54.191 52.037 0.113 0.000 0.636 273 A CB -0.872 18.188 19.000 0.100 0.000 0.810 273 A HN 1.104 nan 8.150 nan 0.000 0.448 274 A N -1.902 120.965 122.820 0.079 0.000 2.119 274 A HA 0.168 4.488 4.320 -0.001 0.000 0.217 274 A C 0.958 178.583 177.584 0.068 0.000 1.153 274 A CA 0.999 53.046 52.037 0.017 0.000 0.692 274 A CB -0.321 18.646 19.000 -0.055 0.000 0.799 274 A HN 0.670 nan 8.150 nan 0.000 0.458 275 Q N 0.000 119.876 119.800 0.126 0.000 2.315 275 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 275 Q CA 0.000 55.908 55.803 0.174 0.000 1.022 275 Q CB 0.000 28.872 28.738 0.224 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481