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 3m3x_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.233 175.328 -0.158 0.000 0.993 3 H CA 0.000 55.979 56.048 -0.115 0.000 1.023 3 H CB 0.000 29.688 29.762 -0.124 0.000 1.292 4 H N 0.302 119.251 119.070 -0.200 0.000 2.497 4 H HA 0.131 4.685 4.556 -0.004 0.000 0.348 4 H C 0.446 175.632 175.328 -0.236 0.000 1.335 4 H CA 0.179 56.142 56.048 -0.143 0.000 1.395 4 H CB 0.675 30.357 29.762 -0.134 0.000 1.658 4 H HN 0.550 nan 8.280 nan 0.000 0.613 5 W N 0.275 121.588 121.300 0.021 0.000 2.126 5 W HA 0.457 5.134 4.660 0.027 0.000 0.346 5 W C -0.401 176.017 176.519 -0.168 0.000 1.279 5 W CA -0.206 57.084 57.345 -0.093 0.000 1.259 5 W CB -0.172 29.083 29.460 -0.342 0.000 1.133 5 W HN 0.640 nan 8.180 nan 0.000 0.592 6 G N 0.879 109.710 108.800 0.051 0.000 2.604 6 G HA2 0.321 4.276 3.960 -0.009 0.000 0.242 6 G HA3 0.321 4.276 3.960 -0.009 0.000 0.242 6 G C -1.610 173.215 174.900 -0.124 0.000 1.208 6 G CA -0.621 44.300 45.100 -0.298 0.000 0.912 6 G HN 0.451 nan 8.290 nan 0.000 0.502 7 Y N 0.870 121.108 120.300 -0.103 0.000 2.527 7 Y HA 0.433 4.970 4.550 -0.023 0.000 0.247 7 Y C 1.717 177.542 175.900 -0.124 0.000 1.138 7 Y CA -0.096 57.967 58.100 -0.062 0.000 1.228 7 Y CB 0.989 39.391 38.460 -0.097 0.000 1.252 7 Y HN 0.644 nan 8.280 nan 0.000 0.531 8 G N 0.167 108.954 108.800 -0.021 0.000 2.621 8 G HA2 0.074 4.029 3.960 -0.009 0.000 0.271 8 G HA3 0.074 4.029 3.960 -0.009 0.000 0.271 8 G C 0.879 175.769 174.900 -0.016 0.000 1.236 8 G CA -0.310 44.781 45.100 -0.014 0.000 0.958 8 G HN 0.168 nan 8.290 nan 0.000 0.512 9 K N -1.254 119.111 120.400 -0.059 0.000 2.152 9 K HA -0.123 4.192 4.320 -0.009 0.000 0.206 9 K C 1.754 178.248 176.600 -0.176 0.000 1.048 9 K CA 1.622 57.806 56.287 -0.172 0.000 0.933 9 K CB -0.067 32.215 32.500 -0.363 0.000 0.721 9 K HN 0.572 nan 8.250 nan 0.000 0.447 10 H N -1.392 117.679 119.070 0.002 0.000 2.648 10 H HA 0.140 4.689 4.556 -0.011 0.000 0.265 10 H C 0.305 175.327 175.328 -0.510 0.000 0.961 10 H CA 0.813 56.730 56.048 -0.217 0.000 1.185 10 H CB 0.561 30.304 29.762 -0.031 0.000 1.449 10 H HN 0.416 nan 8.280 nan 0.000 0.523 11 N N -0.105 118.506 118.700 -0.150 0.000 2.167 11 N HA 0.073 4.808 4.740 -0.009 0.000 0.234 11 N C 0.791 176.432 175.510 0.217 0.000 1.312 11 N CA 0.048 53.053 53.050 -0.076 0.000 0.861 11 N CB 0.025 38.368 38.487 -0.239 0.000 1.217 11 N HN 0.038 nan 8.380 nan 0.000 0.504 12 G N 1.182 110.083 108.800 0.169 0.000 2.535 12 G HA2 0.351 4.306 3.960 -0.009 0.000 0.282 12 G HA3 0.351 4.306 3.960 -0.009 0.000 0.282 12 G C -1.525 173.008 174.900 -0.613 0.000 1.350 12 G CA -1.186 43.877 45.100 -0.062 0.000 1.039 12 G HN -0.094 nan 8.290 nan 0.000 0.509 13 P HA -0.105 nan 4.420 nan 0.000 0.217 13 P C 1.527 178.314 177.300 -0.856 0.000 1.148 13 P CA 1.021 63.022 63.100 -1.831 0.000 0.828 13 P CB 0.225 31.215 31.700 -1.185 0.000 0.783 14 E N -1.679 118.229 120.200 -0.486 0.000 2.333 14 E HA -0.164 4.181 4.350 -0.009 0.000 0.198 14 E C 1.640 178.103 176.600 -0.230 0.000 1.007 14 E CA 0.985 57.193 56.400 -0.319 0.000 0.845 14 E CB -0.671 28.817 29.700 -0.353 0.000 0.766 14 E HN 0.538 nan 8.360 nan 0.000 0.507 15 H N -2.240 116.804 119.070 -0.044 0.000 2.654 15 H HA 0.015 4.566 4.556 -0.008 0.000 0.264 15 H C 1.312 176.755 175.328 0.192 0.000 0.954 15 H CA 0.042 56.144 56.048 0.090 0.000 1.199 15 H CB 0.104 29.951 29.762 0.142 0.000 1.446 15 H HN 0.209 nan 8.280 nan 0.000 0.516 16 W N 1.994 123.387 121.300 0.154 0.000 2.350 16 W HA -0.155 4.500 4.660 -0.008 0.000 0.289 16 W C 2.414 179.013 176.519 0.134 0.000 1.215 16 W CA 1.431 58.865 57.345 0.148 0.000 1.236 16 W CB -1.233 28.250 29.460 0.038 0.000 1.130 16 W HN 0.578 nan 8.180 nan 0.000 0.541 17 H N -0.922 118.332 119.070 0.307 0.000 2.456 17 H HA -0.014 4.537 4.556 -0.008 0.000 0.296 17 H C 1.843 177.251 175.328 0.132 0.000 1.079 17 H CA 1.785 57.947 56.048 0.191 0.000 1.322 17 H CB -0.634 29.192 29.762 0.106 0.000 1.388 17 H HN 0.023 nan 8.280 nan 0.000 0.538 18 K N 0.118 120.178 120.400 -0.567 0.000 2.057 18 K HA -0.121 4.193 4.320 -0.009 0.000 0.207 18 K C 1.290 177.775 176.600 -0.192 0.000 1.049 18 K CA 1.578 57.660 56.287 -0.341 0.000 0.931 18 K CB 0.072 32.421 32.500 -0.253 0.000 0.714 18 K HN 0.341 nan 8.250 nan 0.000 0.440 19 D N -0.888 119.391 120.400 -0.202 0.000 2.305 19 D HA 0.015 4.650 4.640 -0.009 0.000 0.206 19 D C -0.302 175.495 176.300 -0.838 0.000 0.974 19 D CA 0.806 54.477 54.000 -0.549 0.000 0.871 19 D CB 0.388 40.752 40.800 -0.728 0.000 0.947 19 D HN 0.027 nan 8.370 nan 0.000 0.516 20 F N -0.490 119.453 119.950 -0.011 0.000 2.769 20 F HA 0.288 4.809 4.527 -0.010 0.000 0.358 20 F C -1.883 173.940 175.800 0.039 0.000 1.285 20 F CA -1.897 56.092 58.000 -0.018 0.000 1.199 20 F CB 1.918 40.860 39.000 -0.096 0.000 1.558 20 F HN -0.235 nan 8.300 nan 0.000 0.583 21 P HA -0.172 nan 4.420 nan 0.000 0.221 21 P C 2.083 179.471 177.300 0.147 0.000 1.145 21 P CA 1.238 64.426 63.100 0.147 0.000 0.795 21 P CB 0.451 32.202 31.700 0.085 0.000 0.775 22 I N -0.831 119.821 120.570 0.137 0.000 2.657 22 I HA -0.259 3.906 4.170 -0.009 0.000 0.261 22 I C 1.843 178.033 176.117 0.122 0.000 1.212 22 I CA 0.734 62.101 61.300 0.111 0.000 1.453 22 I CB -0.226 37.831 38.000 0.094 0.000 1.092 22 I HN -0.086 nan 8.210 nan 0.000 0.452 23 A N 0.518 123.441 122.820 0.171 0.000 2.042 23 A HA -0.240 4.075 4.320 -0.009 0.000 0.222 23 A C 1.975 179.633 177.584 0.122 0.000 1.167 23 A CA 1.623 53.769 52.037 0.181 0.000 0.649 23 A CB -0.356 18.816 19.000 0.285 0.000 0.809 23 A HN 0.494 nan 8.150 nan 0.000 0.457 24 K N -0.247 120.211 120.400 0.097 0.000 2.576 24 K HA 0.247 4.562 4.320 -0.009 0.000 0.209 24 K C 0.889 177.514 176.600 0.042 0.000 1.049 24 K CA 0.099 56.411 56.287 0.042 0.000 1.140 24 K CB 0.551 33.053 32.500 0.002 0.000 0.871 24 K HN 0.393 nan 8.250 nan 0.000 0.479 25 G N 0.883 109.720 108.800 0.061 0.000 2.553 25 G HA2 -0.021 3.934 3.960 -0.009 0.000 0.278 25 G HA3 -0.021 3.934 3.960 -0.009 0.000 0.278 25 G C 0.519 175.452 174.900 0.055 0.000 1.349 25 G CA -0.314 44.820 45.100 0.058 0.000 1.037 25 G HN 0.085 nan 8.290 nan 0.000 0.508 26 E N -0.654 119.580 120.200 0.057 0.000 2.474 26 E HA 0.011 4.355 4.350 -0.009 0.000 0.194 26 E C 1.222 177.870 176.600 0.080 0.000 1.041 26 E CA 0.227 56.661 56.400 0.058 0.000 0.874 26 E CB 0.350 30.081 29.700 0.051 0.000 0.914 26 E HN 0.638 nan 8.360 nan 0.000 0.498 27 R N 0.313 120.873 120.500 0.100 0.000 2.638 27 R HA 0.257 4.592 4.340 -0.009 0.000 0.269 27 R C -0.201 176.203 176.300 0.174 0.000 1.393 27 R CA -0.413 55.775 56.100 0.146 0.000 1.531 27 R CB 0.302 30.689 30.300 0.146 0.000 1.327 27 R HN -0.242 nan 8.270 nan 0.000 0.709 28 Q N 0.827 120.714 119.800 0.145 0.000 2.260 28 Q HA 0.424 4.759 4.340 -0.009 0.000 0.242 28 Q C -0.469 175.629 176.000 0.164 0.000 0.932 28 Q CA -0.238 55.651 55.803 0.144 0.000 0.891 28 Q CB 2.154 30.950 28.738 0.097 0.000 1.222 28 Q HN 0.356 nan 8.270 nan 0.000 0.453 29 S N 1.835 117.626 115.700 0.151 0.000 2.600 29 S HA 0.647 5.112 4.470 -0.009 0.000 0.300 29 S C -2.340 172.230 174.600 -0.050 0.000 1.087 29 S CA -1.123 57.105 58.200 0.048 0.000 0.965 29 S CB 2.037 65.265 63.200 0.046 0.000 1.089 29 S HN 0.442 nan 8.310 nan 0.000 0.496 30 P HA 0.478 nan 4.420 nan 0.000 0.289 30 P C -0.972 176.137 177.300 -0.317 0.000 1.299 30 P CA -0.403 62.340 63.100 -0.596 0.000 0.766 30 P CB 0.472 31.645 31.700 -0.878 0.000 1.226 31 V N -4.588 115.129 119.914 -0.330 0.000 3.114 31 V HA 0.526 4.641 4.120 -0.009 0.000 0.308 31 V C -0.861 175.149 176.094 -0.140 0.000 1.168 31 V CA -1.133 61.032 62.300 -0.226 0.000 1.015 31 V CB 1.472 33.061 31.823 -0.390 0.000 1.050 31 V HN 0.423 nan 8.190 nan 0.000 0.433 32 D N 1.318 121.637 120.400 -0.134 0.000 2.351 32 D HA 0.395 5.029 4.640 -0.009 0.000 0.251 32 D C -0.288 175.905 176.300 -0.179 0.000 1.137 32 D CA 0.026 53.957 54.000 -0.114 0.000 0.879 32 D CB 0.805 41.547 40.800 -0.098 0.000 1.181 32 D HN 0.633 nan 8.370 nan 0.000 0.448 33 I N 3.686 124.130 120.570 -0.211 0.000 2.281 33 I HA 0.090 4.255 4.170 -0.009 0.000 0.293 33 I C 0.131 176.034 176.117 -0.356 0.000 1.085 33 I CA -0.467 60.606 61.300 -0.379 0.000 1.257 33 I CB 0.733 38.342 38.000 -0.652 0.000 1.430 33 I HN 0.364 nan 8.210 nan 0.000 0.489 34 D N 5.362 125.611 120.400 -0.251 0.000 2.374 34 D HA 0.009 4.644 4.640 -0.009 0.000 0.240 34 D C 1.428 177.632 176.300 -0.160 0.000 1.229 34 D CA -0.125 53.785 54.000 -0.150 0.000 0.895 34 D CB 1.082 41.833 40.800 -0.082 0.000 1.046 34 D HN 0.628 nan 8.370 nan 0.000 0.498 35 T N 1.025 115.469 114.554 -0.184 0.000 2.995 35 T HA -0.135 4.210 4.350 -0.009 0.000 0.269 35 T C 1.492 176.114 174.700 -0.130 0.000 1.091 35 T CA 0.862 62.875 62.100 -0.145 0.000 1.128 35 T CB -0.170 68.639 68.868 -0.098 0.000 0.891 35 T HN 0.443 nan 8.240 nan 0.000 0.492 36 H N 0.654 119.742 119.070 0.030 0.000 2.482 36 H HA 0.162 4.713 4.556 -0.008 0.000 0.286 36 H C 1.880 177.221 175.328 0.022 0.000 1.017 36 H CA 1.342 57.411 56.048 0.034 0.000 1.322 36 H CB 0.009 29.784 29.762 0.022 0.000 1.426 36 H HN 0.397 nan 8.280 nan 0.000 0.546 37 T N 0.398 115.002 114.554 0.083 0.000 3.044 37 T HA 0.257 4.602 4.350 -0.009 0.000 0.250 37 T C 0.911 175.629 174.700 0.031 0.000 1.081 37 T CA 0.113 62.241 62.100 0.046 0.000 1.040 37 T CB 0.012 68.892 68.868 0.020 0.000 0.962 37 T HN 0.280 nan 8.240 nan 0.000 0.506 38 A N 1.869 124.707 122.820 0.028 0.000 2.401 38 A HA 0.534 4.849 4.320 -0.009 0.000 0.259 38 A C 0.168 177.791 177.584 0.065 0.000 1.103 38 A CA -0.338 51.733 52.037 0.057 0.000 0.789 38 A CB 0.239 19.307 19.000 0.114 0.000 1.035 38 A HN 0.238 nan 8.150 nan 0.000 0.491 39 K N 2.123 122.559 120.400 0.060 0.000 2.227 39 K HA 0.318 4.633 4.320 -0.009 0.000 0.280 39 K C -0.736 175.882 176.600 0.029 0.000 1.041 39 K CA -0.395 55.918 56.287 0.044 0.000 0.905 39 K CB 0.295 32.811 32.500 0.026 0.000 1.068 39 K HN 0.575 nan 8.250 nan 0.000 0.470 40 Y N 3.463 123.703 120.300 -0.100 0.000 2.632 40 Y HA 0.117 4.662 4.550 -0.009 0.000 0.329 40 Y C -0.556 175.289 175.900 -0.091 0.000 1.174 40 Y CA 0.176 58.184 58.100 -0.152 0.000 1.469 40 Y CB 0.537 38.906 38.460 -0.152 0.000 1.242 40 Y HN 0.691 nan 8.280 nan 0.000 0.540 41 D N 9.224 129.231 120.400 -0.656 0.000 2.438 41 D HA 0.275 4.909 4.640 -0.009 0.000 0.257 41 D C -2.078 173.811 176.300 -0.684 0.000 1.148 41 D CA -2.401 51.284 54.000 -0.525 0.000 0.902 41 D CB 1.243 41.910 40.800 -0.222 0.000 1.062 41 D HN 0.378 nan 8.370 nan 0.000 0.518 42 P HA -0.118 nan 4.420 nan 0.000 0.229 42 P C 0.969 178.147 177.300 -0.204 0.000 1.150 42 P CA 0.579 63.383 63.100 -0.492 0.000 0.765 42 P CB 0.110 31.637 31.700 -0.289 0.000 0.783 43 S N -1.390 114.208 115.700 -0.171 0.000 2.562 43 S HA 0.037 4.502 4.470 -0.009 0.000 0.221 43 S C 0.949 175.522 174.600 -0.045 0.000 0.975 43 S CA -0.210 57.941 58.200 -0.080 0.000 0.918 43 S CB -1.032 62.133 63.200 -0.057 0.000 0.772 43 S HN 0.063 nan 8.310 nan 0.000 0.531 44 L N 2.375 123.563 121.223 -0.058 0.000 2.455 44 L HA 0.198 4.533 4.340 -0.009 0.000 0.272 44 L C 0.468 177.370 176.870 0.054 0.000 1.174 44 L CA -0.063 54.794 54.840 0.028 0.000 0.869 44 L CB 0.457 42.538 42.059 0.036 0.000 1.130 44 L HN 0.174 nan 8.230 nan 0.000 0.474 45 K N 3.959 124.411 120.400 0.087 0.000 2.107 45 K HA 0.351 4.666 4.320 -0.009 0.000 0.251 45 K C -2.280 174.400 176.600 0.135 0.000 1.012 45 K CA -1.741 54.591 56.287 0.074 0.000 0.920 45 K CB 0.137 32.660 32.500 0.038 0.000 1.033 45 K HN 0.282 nan 8.250 nan 0.000 0.478 46 P HA -0.064 nan 4.420 nan 0.000 0.266 46 P C -0.663 176.677 177.300 0.066 0.000 1.195 46 P CA -0.305 62.859 63.100 0.107 0.000 0.768 46 P CB 0.325 32.048 31.700 0.039 0.000 0.838 47 L N 2.628 123.888 121.223 0.061 0.000 2.453 47 L HA 0.179 4.513 4.340 -0.009 0.000 0.272 47 L C 0.432 177.225 176.870 -0.128 0.000 1.182 47 L CA 0.616 55.380 54.840 -0.127 0.000 0.858 47 L CB 0.164 42.094 42.059 -0.216 0.000 1.120 47 L HN 0.266 nan 8.230 nan 0.000 0.474 48 S N 4.298 119.898 115.700 -0.167 0.000 2.448 48 S HA 0.577 5.042 4.470 -0.009 0.000 0.320 48 S C -0.882 173.574 174.600 -0.240 0.000 1.071 48 S CA -0.728 57.374 58.200 -0.164 0.000 1.113 48 S CB 0.368 63.495 63.200 -0.122 0.000 0.972 48 S HN 0.382 nan 8.310 nan 0.000 0.465 49 V N 5.339 125.082 119.914 -0.285 0.000 2.311 49 V HA 0.428 4.543 4.120 -0.009 0.000 0.275 49 V C -0.077 175.771 176.094 -0.410 0.000 1.022 49 V CA -0.638 61.380 62.300 -0.469 0.000 0.830 49 V CB 1.202 32.665 31.823 -0.600 0.000 1.012 49 V HN 0.863 nan 8.190 nan 0.000 0.452 50 S N 4.831 120.347 115.700 -0.308 0.000 2.457 50 S HA 0.422 4.887 4.470 -0.009 0.000 0.216 50 S C -0.067 174.575 174.600 0.070 0.000 1.392 50 S CA -0.394 57.739 58.200 -0.111 0.000 1.102 50 S CB 0.039 63.205 63.200 -0.056 0.000 1.114 50 S HN 0.660 nan 8.310 nan 0.000 0.484 51 Y N 0.735 121.018 120.300 -0.028 0.000 2.458 51 Y HA 0.126 4.673 4.550 -0.006 0.000 0.256 51 Y C 1.779 177.679 175.900 -0.000 0.000 1.159 51 Y CA -1.412 56.677 58.100 -0.018 0.000 1.261 51 Y CB -0.610 37.836 38.460 -0.023 0.000 1.119 51 Y HN 0.487 nan 8.280 nan 0.000 0.524 52 D N 0.452 120.931 120.400 0.132 0.000 2.157 52 D HA -0.213 4.421 4.640 -0.009 0.000 0.191 52 D C 1.433 177.781 176.300 0.079 0.000 1.004 52 D CA 1.856 55.903 54.000 0.078 0.000 0.854 52 D CB 0.293 41.119 40.800 0.043 0.000 0.936 52 D HN 0.154 nan 8.370 nan 0.000 0.446 53 Q N -0.203 119.648 119.800 0.085 0.000 2.246 53 Q HA 0.310 4.645 4.340 -0.009 0.000 0.202 53 Q C 0.012 176.074 176.000 0.102 0.000 0.883 53 Q CA 0.138 55.987 55.803 0.077 0.000 0.952 53 Q CB 0.484 29.259 28.738 0.061 0.000 1.078 53 Q HN 0.351 nan 8.270 nan 0.000 0.493 54 A N 1.457 124.351 122.820 0.123 0.000 2.584 54 A HA 0.120 4.435 4.320 -0.009 0.000 0.239 54 A C 0.121 177.859 177.584 0.256 0.000 1.043 54 A CA 0.604 52.747 52.037 0.178 0.000 0.756 54 A CB 0.101 19.158 19.000 0.096 0.000 0.963 54 A HN 0.103 nan 8.150 nan 0.000 0.511 55 T N 3.050 117.798 114.554 0.323 0.000 3.053 55 T HA 0.412 4.757 4.350 -0.009 0.000 0.363 55 T C 0.402 175.171 174.700 0.115 0.000 1.239 55 T CA 0.079 62.296 62.100 0.196 0.000 1.071 55 T CB 0.162 69.104 68.868 0.123 0.000 1.089 55 T HN 0.945 nan 8.240 nan 0.000 0.527 56 S N 3.033 118.659 115.700 -0.124 0.000 2.579 56 S HA 0.398 4.863 4.470 -0.009 0.000 0.275 56 S C 0.920 175.364 174.600 -0.261 0.000 1.345 56 S CA -0.687 57.156 58.200 -0.595 0.000 1.031 56 S CB 0.778 63.642 63.200 -0.559 0.000 0.892 56 S HN 0.579 nan 8.310 nan 0.000 0.529 57 L N 0.531 121.603 121.223 -0.252 0.000 2.600 57 L HA 0.488 4.823 4.340 -0.009 0.000 0.213 57 L C 1.191 178.033 176.870 -0.047 0.000 1.045 57 L CA 0.040 54.818 54.840 -0.103 0.000 0.863 57 L CB 0.188 42.207 42.059 -0.067 0.000 1.189 57 L HN 0.716 nan 8.230 nan 0.000 0.484 58 R N -0.133 120.336 120.500 -0.052 0.000 2.664 58 R HA 0.517 4.852 4.340 -0.009 0.000 0.266 58 R C -2.069 174.176 176.300 -0.091 0.000 1.046 58 R CA -0.531 55.556 56.100 -0.021 0.000 0.885 58 R CB 2.662 32.929 30.300 -0.054 0.000 1.254 58 R HN -0.038 nan 8.270 nan 0.000 0.465 59 I N 3.809 124.298 120.570 -0.136 0.000 2.545 59 I HA 0.515 4.680 4.170 -0.009 0.000 0.292 59 I C -1.830 174.174 176.117 -0.188 0.000 1.040 59 I CA -1.125 60.001 61.300 -0.291 0.000 1.068 59 I CB 1.831 39.427 38.000 -0.674 0.000 1.251 59 I HN 0.582 nan 8.210 nan 0.000 0.424 60 L N 7.790 128.929 121.223 -0.139 0.000 2.438 60 L HA 0.499 4.834 4.340 -0.009 0.000 0.270 60 L C -1.159 175.681 176.870 -0.050 0.000 0.972 60 L CA -0.313 54.471 54.840 -0.093 0.000 0.831 60 L CB 1.670 43.676 42.059 -0.089 0.000 1.273 60 L HN 0.596 nan 8.230 nan 0.000 0.405 61 N N 2.891 121.564 118.700 -0.044 0.000 2.401 61 N HA 0.112 4.847 4.740 -0.009 0.000 0.255 61 N C -0.016 175.461 175.510 -0.054 0.000 1.110 61 N CA -0.053 52.989 53.050 -0.015 0.000 0.949 61 N CB 0.637 39.121 38.487 -0.006 0.000 1.110 61 N HN 0.776 nan 8.380 nan 0.000 0.490 62 N N 3.073 121.702 118.700 -0.119 0.000 2.268 62 N HA 0.151 4.886 4.740 -0.009 0.000 0.204 62 N C 1.072 176.513 175.510 -0.114 0.000 1.124 62 N CA 0.311 53.263 53.050 -0.162 0.000 0.838 62 N CB 0.090 38.412 38.487 -0.275 0.000 0.994 62 N HN 0.629 nan 8.380 nan 0.000 0.489 63 G N 0.655 109.440 108.800 -0.025 0.000 2.225 63 G HA2 -0.347 3.607 3.960 -0.009 0.000 0.254 63 G HA3 -0.347 3.607 3.960 -0.009 0.000 0.254 63 G C 0.735 175.786 174.900 0.252 0.000 0.988 63 G CA 0.611 45.764 45.100 0.090 0.000 0.625 63 G HN 0.727 nan 8.290 nan 0.000 0.527 64 H N -0.984 118.176 119.070 0.150 0.000 3.255 64 H HA 0.731 5.289 4.556 0.004 0.000 0.256 64 H C 0.824 176.271 175.328 0.198 0.000 1.049 64 H CA 1.034 57.258 56.048 0.293 0.000 1.202 64 H CB 0.262 30.206 29.762 0.304 0.000 1.497 64 H HN 1.470 nan 8.280 nan 0.000 0.503 65 A N 1.070 123.839 122.820 -0.084 0.000 2.552 65 A HA 0.476 4.791 4.320 -0.009 0.000 0.308 65 A C -1.984 175.603 177.584 0.004 0.000 1.114 65 A CA -0.539 51.459 52.037 -0.065 0.000 0.610 65 A CB 0.298 19.193 19.000 -0.175 0.000 1.402 65 A HN 0.222 nan 8.150 nan 0.000 0.563 66 F N 0.264 120.250 119.950 0.060 0.000 2.507 66 F HA 0.748 5.257 4.527 -0.031 0.000 0.325 66 F C -0.616 175.139 175.800 -0.074 0.000 1.116 66 F CA -0.975 56.983 58.000 -0.071 0.000 0.930 66 F CB 1.108 40.026 39.000 -0.137 0.000 1.146 66 F HN 0.473 nan 8.300 nan 0.000 0.447 67 N N 2.395 121.099 118.700 0.007 0.000 2.400 67 N HA 0.509 5.243 4.740 -0.009 0.000 0.288 67 N C -1.456 173.933 175.510 -0.203 0.000 1.024 67 N CA -0.980 52.014 53.050 -0.093 0.000 0.894 67 N CB 2.460 40.887 38.487 -0.100 0.000 1.173 67 N HN 0.445 nan 8.380 nan 0.000 0.487 68 V N 2.580 122.199 119.914 -0.491 0.000 2.385 68 V HA 0.131 4.246 4.120 -0.009 0.000 0.269 68 V C 0.060 175.898 176.094 -0.426 0.000 1.043 68 V CA -0.201 61.694 62.300 -0.675 0.000 0.906 68 V CB 0.527 31.585 31.823 -1.275 0.000 0.995 68 V HN 0.670 nan 8.190 nan 0.000 0.467 69 E N 4.147 124.164 120.200 -0.304 0.000 2.214 69 E HA 0.646 4.991 4.350 -0.009 0.000 0.274 69 E C -1.337 175.112 176.600 -0.251 0.000 0.977 69 E CA -0.426 55.898 56.400 -0.126 0.000 0.827 69 E CB 1.879 31.521 29.700 -0.096 0.000 1.130 69 E HN 0.490 nan 8.360 nan 0.000 0.394 70 F N 0.596 120.536 119.950 -0.016 0.000 2.561 70 F HA 0.187 4.709 4.527 -0.008 0.000 0.321 70 F C 0.040 175.866 175.800 0.043 0.000 1.065 70 F CA -1.109 56.905 58.000 0.024 0.000 0.934 70 F CB 1.468 40.480 39.000 0.021 0.000 1.215 70 F HN 0.306 nan 8.300 nan 0.000 0.471 71 D N 1.709 122.233 120.400 0.208 0.000 2.336 71 D HA 0.090 4.725 4.640 -0.009 0.000 0.249 71 D C -0.097 176.325 176.300 0.203 0.000 1.213 71 D CA -0.240 53.857 54.000 0.161 0.000 0.870 71 D CB 0.452 41.315 40.800 0.105 0.000 1.076 71 D HN 0.507 nan 8.370 nan 0.000 0.483 72 D N 1.244 121.786 120.400 0.236 0.000 2.615 72 D HA -0.032 4.603 4.640 -0.009 0.000 0.236 72 D C 0.657 177.141 176.300 0.307 0.000 1.233 72 D CA -0.262 53.912 54.000 0.290 0.000 0.829 72 D CB -0.322 40.776 40.800 0.497 0.000 1.024 72 D HN 0.177 nan 8.370 nan 0.000 0.490 73 S N -1.482 114.340 115.700 0.204 0.000 2.575 73 S HA 0.121 4.586 4.470 -0.009 0.000 0.215 73 S C 0.652 175.335 174.600 0.138 0.000 0.966 73 S CA -0.219 58.087 58.200 0.177 0.000 0.911 73 S CB 0.143 63.417 63.200 0.123 0.000 0.780 73 S HN 0.261 nan 8.310 nan 0.000 0.514 74 Q N 0.097 119.966 119.800 0.115 0.000 2.687 74 Q HA 0.316 4.651 4.340 -0.009 0.000 0.305 74 Q C -1.654 174.372 176.000 0.044 0.000 1.006 74 Q CA -0.843 55.004 55.803 0.073 0.000 0.763 74 Q CB 0.873 29.647 28.738 0.059 0.000 1.506 74 Q HN 0.124 nan 8.270 nan 0.000 0.459 75 D N 0.474 120.885 120.400 0.019 0.000 2.885 75 D HA 0.051 4.686 4.640 -0.009 0.000 0.234 75 D C 0.136 176.440 176.300 0.007 0.000 1.129 75 D CA 0.681 54.674 54.000 -0.010 0.000 0.991 75 D CB 0.097 40.890 40.800 -0.012 0.000 1.137 75 D HN 0.312 nan 8.370 nan 0.000 0.459 76 K N -0.227 120.187 120.400 0.024 0.000 2.350 76 K HA 0.339 4.654 4.320 -0.009 0.000 0.196 76 K C 0.227 176.869 176.600 0.070 0.000 1.084 76 K CA 0.250 56.566 56.287 0.050 0.000 0.967 76 K CB 0.863 33.406 32.500 0.072 0.000 0.950 76 K HN 0.134 nan 8.250 nan 0.000 0.512 77 A N 1.671 124.530 122.820 0.065 0.000 2.702 77 A HA 0.440 4.754 4.320 -0.009 0.000 0.305 77 A C -0.771 176.922 177.584 0.182 0.000 1.213 77 A CA -0.688 51.436 52.037 0.146 0.000 0.745 77 A CB 0.496 19.449 19.000 -0.078 0.000 1.161 77 A HN 0.006 nan 8.150 nan 0.000 0.445 78 V N 0.383 120.395 119.914 0.164 0.000 2.715 78 V HA 0.899 5.014 4.120 -0.009 0.000 0.310 78 V C -0.781 175.302 176.094 -0.019 0.000 1.054 78 V CA -1.030 61.310 62.300 0.067 0.000 0.928 78 V CB 1.602 33.411 31.823 -0.023 0.000 1.007 78 V HN 0.785 nan 8.190 nan 0.000 0.437 79 L N 4.515 125.666 121.223 -0.119 0.000 2.322 79 L HA 0.877 5.212 4.340 -0.009 0.000 0.281 79 L C -0.193 176.565 176.870 -0.187 0.000 1.014 79 L CA 0.172 54.827 54.840 -0.309 0.000 0.815 79 L CB 1.250 42.848 42.059 -0.768 0.000 1.247 79 L HN 1.123 nan 8.230 nan 0.000 0.421 80 K N 2.884 123.171 120.400 -0.188 0.000 2.499 80 K HA 0.874 5.189 4.320 -0.009 0.000 0.284 80 K C 0.138 176.653 176.600 -0.141 0.000 1.039 80 K CA -0.522 55.697 56.287 -0.114 0.000 0.873 80 K CB 0.353 32.821 32.500 -0.054 0.000 1.545 80 K HN 0.910 nan 8.250 nan 0.000 0.402 81 G N -0.153 108.593 108.800 -0.090 0.000 2.566 81 G HA2 0.019 3.974 3.960 -0.009 0.000 0.280 81 G HA3 0.019 3.974 3.960 -0.009 0.000 0.280 81 G C 0.780 175.614 174.900 -0.111 0.000 1.225 81 G CA 1.162 46.217 45.100 -0.075 0.000 0.966 81 G HN 1.890 nan 8.290 nan 0.000 0.560 82 G N -0.298 108.454 108.800 -0.080 0.000 2.652 82 G HA2 -0.130 3.825 3.960 -0.009 0.000 0.318 82 G HA3 -0.130 3.825 3.960 -0.009 0.000 0.318 82 G C -0.295 174.599 174.900 -0.011 0.000 1.295 82 G CA 2.112 47.167 45.100 -0.075 0.000 0.999 82 G HN 1.507 nan 8.290 nan 0.000 0.548 83 P HA 0.248 nan 4.420 nan 0.000 0.249 83 P C 0.586 177.857 177.300 -0.048 0.000 1.229 83 P CA 0.351 63.445 63.100 -0.010 0.000 0.788 83 P CB -0.002 31.700 31.700 0.003 0.000 1.072 84 L N 0.316 121.484 121.223 -0.091 0.000 2.357 84 L HA 0.375 4.709 4.340 -0.009 0.000 0.273 84 L C 0.383 177.274 176.870 0.034 0.000 1.080 84 L CA -0.667 54.145 54.840 -0.046 0.000 0.803 84 L CB 0.533 42.516 42.059 -0.126 0.000 1.174 84 L HN -0.267 nan 8.230 nan 0.000 0.443 85 D N 1.785 122.240 120.400 0.092 0.000 2.198 85 D HA 0.503 5.138 4.640 -0.009 0.000 0.245 85 D C 0.581 176.925 176.300 0.073 0.000 1.079 85 D CA 0.624 54.660 54.000 0.059 0.000 0.854 85 D CB 1.804 42.627 40.800 0.038 0.000 1.148 85 D HN 0.761 nan 8.370 nan 0.000 0.456 86 G N 2.241 111.047 108.800 0.010 0.000 2.598 86 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.244 86 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.244 86 G C -0.438 174.460 174.900 -0.004 0.000 1.302 86 G CA -0.312 44.763 45.100 -0.042 0.000 0.903 86 G HN 0.568 nan 8.290 nan 0.000 0.575 87 T N 0.555 115.036 114.554 -0.121 0.000 2.841 87 T HA 0.616 4.960 4.350 -0.009 0.000 0.285 87 T C -1.379 173.196 174.700 -0.209 0.000 0.991 87 T CA -0.138 61.909 62.100 -0.089 0.000 0.966 87 T CB 1.278 70.069 68.868 -0.129 0.000 0.962 87 T HN 0.537 nan 8.240 nan 0.000 0.438 88 Y N 1.592 121.769 120.300 -0.205 0.000 2.364 88 Y HA 0.555 5.099 4.550 -0.010 0.000 0.340 88 Y C 0.526 176.276 175.900 -0.250 0.000 0.975 88 Y CA -1.151 56.813 58.100 -0.227 0.000 1.089 88 Y CB 1.403 39.769 38.460 -0.157 0.000 1.192 88 Y HN 0.387 nan 8.280 nan 0.000 0.454 89 R N 2.880 123.142 120.500 -0.397 0.000 2.312 89 R HA 0.427 4.762 4.340 -0.009 0.000 0.311 89 R C -1.006 175.164 176.300 -0.218 0.000 1.004 89 R CA -1.018 54.823 56.100 -0.432 0.000 0.902 89 R CB 0.689 30.453 30.300 -0.893 0.000 1.073 89 R HN 0.697 nan 8.270 nan 0.000 0.457 90 L N 5.828 127.029 121.223 -0.036 0.000 2.513 90 L HA 0.060 4.394 4.340 -0.009 0.000 0.272 90 L C 0.502 177.309 176.870 -0.105 0.000 1.187 90 L CA 0.884 55.565 54.840 -0.264 0.000 0.895 90 L CB 0.589 42.338 42.059 -0.516 0.000 1.147 90 L HN 0.851 nan 8.230 nan 0.000 0.483 91 I N 2.617 123.189 120.570 0.003 0.000 3.300 91 I HA 0.153 4.318 4.170 -0.009 0.000 0.279 91 I C -0.239 175.972 176.117 0.157 0.000 1.172 91 I CA 0.072 61.478 61.300 0.177 0.000 1.431 91 I CB 0.303 38.467 38.000 0.273 0.000 1.240 91 I HN 0.886 nan 8.210 nan 0.000 0.453 92 Q N 0.373 120.219 119.800 0.077 0.000 2.633 92 Q HA 0.392 4.727 4.340 -0.009 0.000 0.289 92 Q C -1.175 174.907 176.000 0.136 0.000 0.940 92 Q CA -0.804 55.085 55.803 0.144 0.000 0.785 92 Q CB 1.335 30.092 28.738 0.033 0.000 1.467 92 Q HN 0.184 nan 8.270 nan 0.000 0.401 93 F N -1.163 118.857 119.950 0.117 0.000 2.593 93 F HA 0.938 5.464 4.527 -0.001 0.000 0.320 93 F C -0.609 175.140 175.800 -0.086 0.000 1.060 93 F CA -0.610 57.350 58.000 -0.067 0.000 0.940 93 F CB 1.914 40.836 39.000 -0.130 0.000 1.268 93 F HN 0.867 nan 8.300 nan 0.000 0.475 94 H N -0.846 118.263 119.070 0.064 0.000 2.918 94 H HA 0.597 5.151 4.556 -0.003 0.000 0.303 94 H C -2.315 172.788 175.328 -0.375 0.000 1.380 94 H CA -1.175 54.750 56.048 -0.206 0.000 1.134 94 H CB 1.564 31.213 29.762 -0.189 0.000 1.842 94 H HN 0.674 nan 8.280 nan 0.000 0.533 95 F N -0.177 119.677 119.950 -0.159 0.000 2.611 95 F HA 0.482 4.999 4.527 -0.016 0.000 0.324 95 F C 0.123 175.963 175.800 0.067 0.000 1.061 95 F CA -0.677 57.346 58.000 0.039 0.000 0.954 95 F CB 1.933 41.000 39.000 0.111 0.000 1.301 95 F HN 0.413 nan 8.300 nan 0.000 0.482 96 H N 0.174 119.576 119.070 0.553 0.000 2.529 96 H HA 0.388 4.943 4.556 -0.002 0.000 0.348 96 H C -1.448 174.224 175.328 0.573 0.000 1.079 96 H CA -0.894 55.382 56.048 0.381 0.000 1.198 96 H CB 2.056 31.999 29.762 0.302 0.000 1.521 96 H HN 0.818 nan 8.280 nan 0.000 0.514 97 W N 1.437 122.979 121.300 0.403 0.000 3.018 97 W HA 0.668 5.311 4.660 -0.027 0.000 0.352 97 W C -0.807 175.925 176.519 0.355 0.000 1.230 97 W CA -1.365 56.185 57.345 0.342 0.000 1.162 97 W CB 0.475 30.160 29.460 0.376 0.000 1.483 97 W HN 0.686 nan 8.180 nan 0.000 0.584 98 G N -0.219 108.887 108.800 0.510 0.000 2.552 98 G HA2 0.418 4.373 3.960 -0.009 0.000 0.318 98 G HA3 0.418 4.373 3.960 -0.009 0.000 0.318 98 G C 0.278 175.414 174.900 0.394 0.000 1.240 98 G CA -0.404 44.942 45.100 0.409 0.000 1.002 98 G HN 0.945 nan 8.290 nan 0.000 0.493 99 S N -1.457 114.427 115.700 0.306 0.000 2.527 99 S HA 0.285 4.750 4.470 -0.009 0.000 0.222 99 S C 0.559 175.269 174.600 0.183 0.000 0.985 99 S CA 0.128 58.469 58.200 0.234 0.000 0.921 99 S CB -0.379 62.936 63.200 0.192 0.000 0.772 99 S HN 0.322 nan 8.310 nan 0.000 0.529 100 L N 0.258 121.585 121.223 0.172 0.000 2.469 100 L HA 0.472 4.807 4.340 -0.009 0.000 0.256 100 L C -0.309 176.619 176.870 0.097 0.000 1.006 100 L CA -0.865 54.043 54.840 0.113 0.000 0.832 100 L CB 1.530 43.645 42.059 0.093 0.000 1.421 100 L HN -0.225 nan 8.230 nan 0.000 0.410 101 D N 1.018 121.453 120.400 0.058 0.000 2.310 101 D HA -0.062 4.573 4.640 -0.009 0.000 0.212 101 D C 1.764 178.072 176.300 0.014 0.000 0.965 101 D CA 1.229 55.253 54.000 0.040 0.000 0.879 101 D CB 0.108 40.919 40.800 0.018 0.000 0.921 101 D HN 0.822 nan 8.370 nan 0.000 0.510 102 G N 0.051 108.854 108.800 0.005 0.000 2.776 102 G HA2 -0.080 3.875 3.960 -0.009 0.000 0.209 102 G HA3 -0.080 3.875 3.960 -0.009 0.000 0.209 102 G C 0.573 175.429 174.900 -0.073 0.000 1.145 102 G CA 0.207 45.286 45.100 -0.035 0.000 0.791 102 G HN 0.381 nan 8.290 nan 0.000 0.530 103 Q N -3.696 116.066 119.800 -0.063 0.000 2.648 103 Q HA 0.591 4.926 4.340 -0.009 0.000 0.300 103 Q C 0.140 175.997 176.000 -0.238 0.000 0.954 103 Q CA -0.469 55.196 55.803 -0.230 0.000 0.757 103 Q CB 1.357 30.005 28.738 -0.150 0.000 1.482 103 Q HN 0.417 nan 8.270 nan 0.000 0.437 104 G N 0.436 108.814 108.800 -0.703 0.000 3.211 104 G HA2 -0.173 3.782 3.960 -0.009 0.000 0.202 104 G HA3 -0.173 3.782 3.960 -0.009 0.000 0.202 104 G C 0.071 174.797 174.900 -0.290 0.000 1.035 104 G CA 0.082 44.945 45.100 -0.394 0.000 0.846 104 G HN 1.139 nan 8.290 nan 0.000 0.464 105 S N 0.503 116.089 115.700 -0.190 0.000 2.593 105 S HA 0.604 5.069 4.470 -0.009 0.000 0.269 105 S C 0.826 175.419 174.600 -0.012 0.000 1.334 105 S CA 0.619 58.880 58.200 0.103 0.000 1.015 105 S CB 2.144 65.565 63.200 0.368 0.000 0.912 105 S HN 0.381 nan 8.310 nan 0.000 0.541 106 E N 0.653 120.946 120.200 0.156 0.000 2.065 106 E HA 0.038 4.382 4.350 -0.009 0.000 0.191 106 E C -0.098 176.484 176.600 -0.030 0.000 0.960 106 E CA 0.435 56.881 56.400 0.077 0.000 0.824 106 E CB -0.197 29.486 29.700 -0.028 0.000 0.793 106 E HN 0.772 nan 8.360 nan 0.000 0.459 107 H N 0.634 119.814 119.070 0.184 0.000 2.690 107 H HA 0.109 4.660 4.556 -0.009 0.000 0.365 107 H C 0.138 175.618 175.328 0.253 0.000 1.142 107 H CA 0.520 56.685 56.048 0.195 0.000 1.417 107 H CB 0.844 30.769 29.762 0.272 0.000 1.446 107 H HN 0.051 nan 8.280 nan 0.000 0.599 108 T N -1.228 113.442 114.554 0.193 0.000 2.916 108 T HA 0.626 4.971 4.350 -0.009 0.000 0.292 108 T C -0.834 173.838 174.700 -0.047 0.000 1.055 108 T CA -1.017 61.093 62.100 0.018 0.000 1.009 108 T CB 1.255 70.090 68.868 -0.055 0.000 1.118 108 T HN 0.275 nan 8.240 nan 0.000 0.497 109 V N 2.377 122.205 119.914 -0.143 0.000 2.376 109 V HA 0.338 4.453 4.120 -0.009 0.000 0.287 109 V C -0.565 175.443 176.094 -0.144 0.000 1.015 109 V CA -0.679 61.515 62.300 -0.177 0.000 0.834 109 V CB 0.866 32.620 31.823 -0.116 0.000 1.001 109 V HN 1.116 nan 8.190 nan 0.000 0.428 110 D N 5.149 125.465 120.400 -0.141 0.000 2.686 110 D HA -0.187 4.448 4.640 -0.009 0.000 0.235 110 D C 1.034 177.284 176.300 -0.082 0.000 1.160 110 D CA 0.920 54.870 54.000 -0.084 0.000 0.645 110 D CB -0.433 40.342 40.800 -0.041 0.000 1.039 110 D HN 0.819 nan 8.370 nan 0.000 0.423 111 K N -2.853 117.490 120.400 -0.095 0.000 3.547 111 K HA -0.264 4.051 4.320 -0.009 0.000 0.309 111 K C 0.570 177.097 176.600 -0.123 0.000 1.324 111 K CA 1.305 57.538 56.287 -0.089 0.000 0.988 111 K CB -1.450 31.012 32.500 -0.064 0.000 1.261 111 K HN 0.612 nan 8.250 nan 0.000 0.444 112 K N 2.397 122.698 120.400 -0.166 0.000 2.322 112 K HA 0.132 4.447 4.320 -0.009 0.000 0.283 112 K C -0.513 175.907 176.600 -0.300 0.000 1.042 112 K CA 0.069 56.203 56.287 -0.256 0.000 0.958 112 K CB 0.502 32.796 32.500 -0.343 0.000 0.984 112 K HN -0.025 nan 8.250 nan 0.000 0.473 113 K N 3.823 124.042 120.400 -0.302 0.000 2.240 113 K HA 0.169 4.484 4.320 -0.009 0.000 0.271 113 K C -0.932 175.479 176.600 -0.316 0.000 1.018 113 K CA -0.575 55.544 56.287 -0.279 0.000 0.874 113 K CB 0.805 33.134 32.500 -0.284 0.000 1.098 113 K HN 0.388 nan 8.250 nan 0.000 0.458 114 Y N 0.337 120.518 120.300 -0.199 0.000 2.334 114 Y HA 0.113 4.657 4.550 -0.010 0.000 0.325 114 Y C 1.578 177.459 175.900 -0.031 0.000 1.308 114 Y CA 0.030 58.071 58.100 -0.098 0.000 1.389 114 Y CB 0.859 39.303 38.460 -0.026 0.000 1.328 114 Y HN 0.724 nan 8.280 nan 0.000 0.532 115 A N 0.950 123.891 122.820 0.201 0.000 2.019 115 A HA 0.303 4.618 4.320 -0.009 0.000 0.219 115 A C 0.816 178.543 177.584 0.238 0.000 1.164 115 A CA 1.709 53.837 52.037 0.152 0.000 0.644 115 A CB -0.586 18.486 19.000 0.120 0.000 0.805 115 A HN 0.770 nan 8.150 nan 0.000 0.449 116 A N -1.852 121.161 122.820 0.321 0.000 2.586 116 A HA 0.656 4.971 4.320 -0.009 0.000 0.290 116 A C -1.010 176.845 177.584 0.453 0.000 1.086 116 A CA -0.133 52.167 52.037 0.438 0.000 0.665 116 A CB 0.717 20.029 19.000 0.521 0.000 1.279 116 A HN 0.256 nan 8.150 nan 0.000 0.423 117 E N 0.059 120.538 120.200 0.467 0.000 2.304 117 E HA 0.511 4.856 4.350 -0.009 0.000 0.277 117 E C -1.991 174.694 176.600 0.143 0.000 0.898 117 E CA -0.650 55.925 56.400 0.290 0.000 0.764 117 E CB 1.740 31.581 29.700 0.234 0.000 1.216 117 E HN 0.821 nan 8.360 nan 0.000 0.419 118 L N 4.581 125.815 121.223 0.018 0.000 2.292 118 L HA 0.417 4.751 4.340 -0.009 0.000 0.284 118 L C -1.426 175.337 176.870 -0.178 0.000 1.065 118 L CA -0.007 54.643 54.840 -0.318 0.000 0.806 118 L CB 0.901 42.773 42.059 -0.311 0.000 1.175 118 L HN 0.630 nan 8.230 nan 0.000 0.431 119 H N 5.584 124.490 119.070 -0.273 0.000 2.638 119 H HA 0.445 4.995 4.556 -0.010 0.000 0.317 119 H C -1.044 174.147 175.328 -0.228 0.000 1.006 119 H CA -0.827 55.121 56.048 -0.167 0.000 1.222 119 H CB 1.240 30.914 29.762 -0.146 0.000 1.419 119 H HN 0.501 nan 8.280 nan 0.000 0.489 120 L N 4.704 125.948 121.223 0.034 0.000 2.255 120 L HA 0.259 4.594 4.340 -0.009 0.000 0.289 120 L C -0.388 176.401 176.870 -0.135 0.000 1.046 120 L CA -0.653 54.167 54.840 -0.033 0.000 0.816 120 L CB 1.048 43.141 42.059 0.056 0.000 1.197 120 L HN 0.352 nan 8.230 nan 0.000 0.427 121 V N 2.854 122.659 119.914 -0.181 0.000 2.407 121 V HA 0.374 4.489 4.120 -0.009 0.000 0.278 121 V C -0.467 175.505 176.094 -0.203 0.000 1.037 121 V CA -0.622 61.639 62.300 -0.065 0.000 0.900 121 V CB 0.932 32.832 31.823 0.129 0.000 0.983 121 V HN 0.639 nan 8.190 nan 0.000 0.459 122 H N 3.277 122.427 119.070 0.133 0.000 2.768 122 H HA 0.626 5.178 4.556 -0.006 0.000 0.371 122 H C -0.770 174.769 175.328 0.351 0.000 1.151 122 H CA -0.688 55.451 56.048 0.152 0.000 1.165 122 H CB 1.574 31.372 29.762 0.060 0.000 1.722 122 H HN 0.793 nan 8.280 nan 0.000 0.543 123 W N 1.290 122.833 121.300 0.405 0.000 2.689 123 W HA 0.447 5.101 4.660 -0.010 0.000 0.340 123 W C -0.698 175.870 176.519 0.083 0.000 1.060 123 W CA -0.900 56.631 57.345 0.309 0.000 1.218 123 W CB 0.988 30.625 29.460 0.294 0.000 1.410 123 W HN 0.443 nan 8.180 nan 0.000 0.528 124 N N 3.011 121.743 118.700 0.054 0.000 2.452 124 N HA -0.006 4.729 4.740 -0.009 0.000 0.266 124 N C 0.588 176.003 175.510 -0.159 0.000 1.209 124 N CA 0.592 53.279 53.050 -0.605 0.000 0.929 124 N CB 0.977 39.137 38.487 -0.546 0.000 1.063 124 N HN 0.534 nan 8.380 nan 0.000 0.472 128 Y N 1.699 122.046 120.300 0.079 0.000 2.457 128 Y HA 0.362 4.906 4.550 -0.009 0.000 0.263 128 Y C 1.817 177.751 175.900 0.057 0.000 1.164 128 Y CA 0.567 58.702 58.100 0.058 0.000 1.274 128 Y CB 0.959 39.430 38.460 0.019 0.000 1.097 128 Y HN 0.463 nan 8.280 nan 0.000 0.523 129 G N 0.537 109.505 108.800 0.280 0.000 2.435 129 G HA2 -0.342 3.612 3.960 -0.009 0.000 0.245 129 G HA3 -0.342 3.612 3.960 -0.009 0.000 0.245 129 G C -0.009 174.853 174.900 -0.065 0.000 1.073 129 G CA 0.857 46.073 45.100 0.194 0.000 0.638 129 G HN 0.501 nan 8.290 nan 0.000 0.521 130 D N -2.244 117.910 120.400 -0.409 0.000 2.692 130 D HA 0.488 5.123 4.640 -0.009 0.000 0.290 130 D C 0.535 176.229 176.300 -1.010 0.000 1.281 130 D CA -0.225 53.118 54.000 -1.095 0.000 0.804 130 D CB -0.243 40.247 40.800 -0.516 0.000 1.331 130 D HN 0.274 nan 8.370 nan 0.000 0.432 131 F N 0.910 120.092 119.950 -1.280 0.000 2.102 131 F HA 0.091 4.616 4.527 -0.005 0.000 0.298 131 F C 2.215 177.827 175.800 -0.313 0.000 1.105 131 F CA 2.656 60.237 58.000 -0.699 0.000 1.239 131 F CB -0.455 38.243 39.000 -0.503 0.000 0.991 131 F HN 0.512 nan 8.300 nan 0.000 0.474 132 G N 0.204 108.899 108.800 -0.174 0.000 2.422 132 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.218 132 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.218 132 G C 1.697 176.452 174.900 -0.242 0.000 1.146 132 G CA 0.745 45.741 45.100 -0.173 0.000 0.769 132 G HN 0.172 nan 8.290 nan 0.000 0.547 133 K N 1.010 121.276 120.400 -0.222 0.000 2.062 133 K HA 0.198 4.513 4.320 -0.009 0.000 0.205 133 K C 2.856 179.289 176.600 -0.277 0.000 1.051 133 K CA 1.039 57.209 56.287 -0.195 0.000 0.941 133 K CB -1.059 31.376 32.500 -0.109 0.000 0.719 133 K HN 0.223 nan 8.250 nan 0.000 0.440 134 A N 1.404 124.081 122.820 -0.238 0.000 1.917 134 A HA -0.168 4.147 4.320 -0.009 0.000 0.219 134 A C 2.269 179.669 177.584 -0.306 0.000 1.182 134 A CA 2.327 54.255 52.037 -0.181 0.000 0.633 134 A CB -1.033 18.015 19.000 0.081 0.000 0.819 134 A HN 0.171 nan 8.150 nan 0.000 0.448 135 V N -2.905 116.743 119.914 -0.443 0.000 3.026 135 V HA -0.165 3.950 4.120 -0.009 0.000 0.265 135 V C 1.573 177.518 176.094 -0.248 0.000 1.121 135 V CA 1.997 64.072 62.300 -0.375 0.000 1.142 135 V CB -0.771 30.757 31.823 -0.492 0.000 0.730 135 V HN 0.525 nan 8.190 nan 0.000 0.503 136 Q N 0.129 119.771 119.800 -0.262 0.000 2.403 136 Q HA 0.239 4.574 4.340 -0.009 0.000 0.203 136 Q C 0.204 176.065 176.000 -0.230 0.000 0.932 136 Q CA 0.357 56.036 55.803 -0.206 0.000 0.945 136 Q CB 0.270 28.896 28.738 -0.186 0.000 1.045 136 Q HN 0.723 nan 8.270 nan 0.000 0.511 137 Q N 0.240 119.857 119.800 -0.305 0.000 2.306 137 Q HA 0.281 4.616 4.340 -0.009 0.000 0.265 137 Q C -1.837 174.087 176.000 -0.127 0.000 1.022 137 Q CA -2.118 53.494 55.803 -0.319 0.000 0.853 137 Q CB 1.310 29.598 28.738 -0.751 0.000 1.327 137 Q HN -0.108 nan 8.270 nan 0.000 0.449 138 P HA -0.077 nan 4.420 nan 0.000 0.229 138 P C -0.047 177.290 177.300 0.062 0.000 1.160 138 P CA 1.000 64.107 63.100 0.012 0.000 0.777 138 P CB 0.398 32.114 31.700 0.027 0.000 0.814 139 D N -1.335 119.141 120.400 0.126 0.000 2.772 139 D HA 0.168 4.803 4.640 -0.009 0.000 0.272 139 D C 1.463 177.970 176.300 0.346 0.000 1.314 139 D CA -0.583 53.545 54.000 0.215 0.000 0.835 139 D CB -0.821 40.117 40.800 0.231 0.000 1.080 139 D HN -0.008 nan 8.370 nan 0.000 0.482 140 G N 0.128 109.067 108.800 0.232 0.000 2.430 140 G HA2 0.152 4.107 3.960 -0.009 0.000 0.216 140 G HA3 0.152 4.107 3.960 -0.009 0.000 0.216 140 G C 0.612 175.731 174.900 0.365 0.000 1.146 140 G CA 0.238 45.504 45.100 0.276 0.000 0.793 140 G HN 0.286 nan 8.290 nan 0.000 0.537 141 L N -0.231 121.164 121.223 0.287 0.000 2.323 141 L HA 0.758 5.093 4.340 -0.009 0.000 0.265 141 L C -0.627 176.270 176.870 0.044 0.000 1.012 141 L CA -1.185 53.822 54.840 0.279 0.000 0.820 141 L CB 2.434 44.550 42.059 0.095 0.000 1.334 141 L HN 0.020 nan 8.230 nan 0.000 0.427 142 A N 1.791 124.547 122.820 -0.107 0.000 2.335 142 A HA 0.748 5.063 4.320 -0.009 0.000 0.304 142 A C -1.035 176.378 177.584 -0.285 0.000 1.118 142 A CA -0.453 51.289 52.037 -0.492 0.000 0.757 142 A CB 1.526 19.925 19.000 -1.002 0.000 1.188 142 A HN 0.349 nan 8.150 nan 0.000 0.460 143 V N 3.318 122.902 119.914 -0.551 0.000 2.417 143 V HA 0.404 4.519 4.120 -0.009 0.000 0.291 143 V C -0.524 175.373 176.094 -0.329 0.000 1.024 143 V CA -0.569 61.433 62.300 -0.497 0.000 0.861 143 V CB 1.439 32.587 31.823 -1.124 0.000 0.985 143 V HN 0.820 nan 8.190 nan 0.000 0.436 144 L N 5.101 126.303 121.223 -0.036 0.000 2.260 144 L HA 0.815 5.150 4.340 -0.009 0.000 0.289 144 L C 0.491 177.444 176.870 0.138 0.000 1.057 144 L CA 0.362 55.216 54.840 0.024 0.000 0.811 144 L CB 0.797 42.893 42.059 0.061 0.000 1.184 144 L HN 0.706 nan 8.230 nan 0.000 0.429 145 G N 6.347 115.261 108.800 0.191 0.000 2.379 145 G HA2 0.663 4.617 3.960 -0.009 0.000 0.327 145 G HA3 0.663 4.617 3.960 -0.009 0.000 0.327 145 G C -1.019 173.839 174.900 -0.070 0.000 1.145 145 G CA -0.460 44.786 45.100 0.244 0.000 0.905 145 G HN 0.604 nan 8.290 nan 0.000 0.466 146 I N 1.524 122.021 120.570 -0.122 0.000 2.499 146 I HA 0.309 4.473 4.170 -0.009 0.000 0.288 146 I C -0.878 175.136 176.117 -0.172 0.000 1.048 146 I CA -0.640 60.562 61.300 -0.164 0.000 1.062 146 I CB 2.130 40.111 38.000 -0.032 0.000 1.238 146 I HN 0.246 nan 8.210 nan 0.000 0.426 147 F N 5.794 125.709 119.950 -0.058 0.000 2.389 147 F HA 0.410 4.932 4.527 -0.009 0.000 0.337 147 F C -0.041 175.697 175.800 -0.102 0.000 1.112 147 F CA -0.403 57.474 58.000 -0.205 0.000 1.192 147 F CB 0.690 39.175 39.000 -0.858 0.000 1.185 147 F HN 0.148 nan 8.300 nan 0.000 0.552 148 L N 3.224 124.604 121.223 0.262 0.000 2.333 148 L HA 0.424 4.759 4.340 -0.009 0.000 0.280 148 L C -0.234 176.801 176.870 0.275 0.000 1.004 148 L CA -0.744 54.234 54.840 0.230 0.000 0.820 148 L CB 1.593 43.799 42.059 0.245 0.000 1.247 148 L HN 0.578 nan 8.230 nan 0.000 0.416 149 K N 1.994 122.535 120.400 0.235 0.000 2.221 149 K HA 0.813 5.128 4.320 -0.009 0.000 0.243 149 K C -1.092 175.567 176.600 0.099 0.000 0.968 149 K CA -0.904 55.514 56.287 0.218 0.000 0.846 149 K CB 1.944 34.593 32.500 0.247 0.000 1.141 149 K HN 0.174 nan 8.250 nan 0.000 0.434 150 V N 1.293 121.242 119.914 0.059 0.000 2.465 150 V HA 0.512 4.627 4.120 -0.009 0.000 0.279 150 V C 0.514 176.616 176.094 0.014 0.000 1.045 150 V CA 0.577 62.885 62.300 0.012 0.000 0.938 150 V CB 0.526 32.346 31.823 -0.006 0.000 0.986 150 V HN 1.131 nan 8.190 nan 0.000 0.467 151 G N 3.350 112.152 108.800 0.004 0.000 3.019 151 G HA2 0.153 4.107 3.960 -0.009 0.000 0.125 151 G HA3 0.153 4.107 3.960 -0.009 0.000 0.125 151 G C -0.206 174.693 174.900 -0.003 0.000 1.193 151 G CA -0.101 45.002 45.100 0.005 0.000 1.432 151 G HN 0.548 nan 8.290 nan 0.000 0.687 152 S N 1.221 116.923 115.700 0.005 0.000 2.562 152 S HA 0.545 5.009 4.470 -0.009 0.000 0.281 152 S C 0.769 175.367 174.600 -0.003 0.000 1.333 152 S CA 0.218 58.419 58.200 0.002 0.000 1.052 152 S CB 1.156 64.361 63.200 0.008 0.000 0.884 152 S HN 1.242 nan 8.310 nan 0.000 0.506 153 A N 2.264 125.079 122.820 -0.008 0.000 2.483 153 A HA 0.297 4.612 4.320 -0.009 0.000 0.238 153 A C 0.297 177.886 177.584 0.008 0.000 1.070 153 A CA -0.031 51.999 52.037 -0.011 0.000 0.770 153 A CB 0.002 18.996 19.000 -0.010 0.000 1.008 153 A HN 0.598 nan 8.150 nan 0.000 0.497 154 K N 2.701 123.111 120.400 0.016 0.000 2.299 154 K HA 0.436 4.750 4.320 -0.009 0.000 0.268 154 K C -2.244 174.392 176.600 0.060 0.000 1.075 154 K CA -2.179 54.135 56.287 0.046 0.000 0.936 154 K CB 1.028 33.571 32.500 0.071 0.000 1.228 154 K HN 0.288 nan 8.250 nan 0.000 0.454 155 P HA -0.089 nan 4.420 nan 0.000 0.216 155 P C 0.860 178.214 177.300 0.090 0.000 1.150 155 P CA 1.007 64.141 63.100 0.056 0.000 0.837 155 P CB 0.297 32.020 31.700 0.037 0.000 0.786 156 G N -0.641 108.218 108.800 0.097 0.000 2.679 156 G HA2 -0.168 3.787 3.960 -0.009 0.000 0.212 156 G HA3 -0.168 3.787 3.960 -0.009 0.000 0.212 156 G C 1.267 176.342 174.900 0.292 0.000 1.137 156 G CA 0.107 45.284 45.100 0.128 0.000 0.787 156 G HN 0.238 nan 8.290 nan 0.000 0.534 157 L N -0.184 121.201 121.223 0.269 0.000 2.446 157 L HA 0.263 4.597 4.340 -0.009 0.000 0.219 157 L C 2.493 179.527 176.870 0.274 0.000 1.116 157 L CA 1.121 56.158 54.840 0.329 0.000 0.844 157 L CB 0.011 42.201 42.059 0.217 0.000 0.970 157 L HN 0.199 nan 8.230 nan 0.000 0.457 158 Q N -0.046 119.875 119.800 0.202 0.000 2.170 158 Q HA -0.189 4.146 4.340 -0.009 0.000 0.203 158 Q C 1.987 178.093 176.000 0.177 0.000 0.976 158 Q CA 1.616 57.501 55.803 0.138 0.000 0.858 158 Q CB -0.046 28.745 28.738 0.089 0.000 0.907 158 Q HN 0.343 nan 8.270 nan 0.000 0.433 159 K N -0.596 119.978 120.400 0.291 0.000 2.097 159 K HA -0.090 4.225 4.320 -0.009 0.000 0.206 159 K C 1.999 178.818 176.600 0.364 0.000 1.049 159 K CA 1.333 57.822 56.287 0.337 0.000 0.933 159 K CB -0.356 32.393 32.500 0.415 0.000 0.717 159 K HN 0.169 nan 8.250 nan 0.000 0.442 160 V N 1.134 121.230 119.914 0.304 0.000 2.307 160 V HA -0.184 3.931 4.120 -0.009 0.000 0.245 160 V C 2.507 178.514 176.094 -0.146 0.000 1.045 160 V CA 1.300 63.583 62.300 -0.028 0.000 1.024 160 V CB -0.436 31.387 31.823 -0.001 0.000 0.651 160 V HN -0.026 nan 8.190 nan 0.000 0.449 161 V N 0.246 120.147 119.914 -0.021 0.000 2.392 161 V HA -0.264 3.851 4.120 -0.009 0.000 0.249 161 V C 2.234 178.280 176.094 -0.080 0.000 1.059 161 V CA 2.155 64.419 62.300 -0.060 0.000 1.051 161 V CB -0.678 31.135 31.823 -0.017 0.000 0.658 161 V HN 0.560 nan 8.190 nan 0.000 0.455 162 D N -0.654 119.735 120.400 -0.019 0.000 2.264 162 D HA -0.089 4.546 4.640 -0.009 0.000 0.208 162 D C 1.921 178.198 176.300 -0.039 0.000 0.966 162 D CA 0.920 54.912 54.000 -0.013 0.000 0.864 162 D CB 0.135 40.953 40.800 0.031 0.000 0.933 162 D HN 0.353 nan 8.370 nan 0.000 0.499 163 V N 0.645 120.517 119.914 -0.071 0.000 3.406 163 V HA -0.018 4.096 4.120 -0.009 0.000 0.263 163 V C 2.075 178.044 176.094 -0.209 0.000 1.172 163 V CA 0.366 62.602 62.300 -0.108 0.000 1.140 163 V CB -0.171 31.609 31.823 -0.071 0.000 0.784 163 V HN 0.144 nan 8.190 nan 0.000 0.467 164 L N 0.887 121.948 121.223 -0.271 0.000 2.131 164 L HA -0.154 4.181 4.340 -0.009 0.000 0.210 164 L C 2.415 179.177 176.870 -0.179 0.000 1.092 164 L CA 2.038 56.695 54.840 -0.306 0.000 0.759 164 L CB -0.860 40.978 42.059 -0.367 0.000 0.903 164 L HN 0.534 nan 8.230 nan 0.000 0.435 165 D N -0.315 120.012 120.400 -0.123 0.000 2.310 165 D HA -0.168 4.466 4.640 -0.009 0.000 0.212 165 D C 1.971 178.228 176.300 -0.072 0.000 0.965 165 D CA 1.344 55.296 54.000 -0.081 0.000 0.879 165 D CB -0.003 40.762 40.800 -0.057 0.000 0.921 165 D HN 0.400 nan 8.370 nan 0.000 0.510 166 S N 0.740 116.389 115.700 -0.085 0.000 2.527 166 S HA -0.028 4.436 4.470 -0.009 0.000 0.222 166 S C 1.677 176.229 174.600 -0.080 0.000 0.985 166 S CA -0.017 58.141 58.200 -0.070 0.000 0.921 166 S CB -0.757 62.407 63.200 -0.060 0.000 0.772 166 S HN 0.521 nan 8.310 nan 0.000 0.529 167 I N -2.166 118.339 120.570 -0.109 0.000 3.061 167 I HA 0.507 4.672 4.170 -0.009 0.000 0.341 167 I C 1.000 177.069 176.117 -0.080 0.000 1.457 167 I CA -0.769 60.471 61.300 -0.100 0.000 0.921 167 I CB 0.454 38.371 38.000 -0.139 0.000 1.845 167 I HN -0.056 nan 8.210 nan 0.000 0.535 168 K N 1.752 122.115 120.400 -0.061 0.000 2.113 168 K HA -0.088 4.227 4.320 -0.009 0.000 0.208 168 K C 0.668 177.258 176.600 -0.017 0.000 1.047 168 K CA 1.967 58.230 56.287 -0.040 0.000 0.928 168 K CB 0.082 32.564 32.500 -0.029 0.000 0.716 168 K HN 0.720 nan 8.250 nan 0.000 0.446 169 T N -1.732 112.815 114.554 -0.012 0.000 2.924 169 T HA 0.254 4.599 4.350 -0.009 0.000 0.291 169 T C -0.717 173.986 174.700 0.004 0.000 1.045 169 T CA -1.093 61.010 62.100 0.006 0.000 1.015 169 T CB 1.943 70.816 68.868 0.008 0.000 1.103 169 T HN 0.078 nan 8.240 nan 0.000 0.496 170 K N 0.337 120.750 120.400 0.021 0.000 2.547 170 K HA 0.119 4.434 4.320 -0.009 0.000 0.275 170 K C 1.529 178.123 176.600 -0.010 0.000 1.001 170 K CA 1.814 58.107 56.287 0.010 0.000 1.111 170 K CB -0.742 31.769 32.500 0.018 0.000 0.832 170 K HN 1.215 nan 8.250 nan 0.000 0.485 171 G N 2.986 111.773 108.800 -0.022 0.000 2.205 171 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.261 171 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.261 171 G C -0.293 174.589 174.900 -0.031 0.000 0.980 171 G CA 0.447 45.531 45.100 -0.027 0.000 0.632 171 G HN 0.603 nan 8.290 nan 0.000 0.533 172 K N 1.226 121.607 120.400 -0.032 0.000 2.298 172 K HA 0.503 4.818 4.320 -0.009 0.000 0.280 172 K C 0.455 177.022 176.600 -0.055 0.000 1.032 172 K CA 0.659 56.922 56.287 -0.040 0.000 0.958 172 K CB 1.323 33.798 32.500 -0.041 0.000 0.978 172 K HN 0.591 nan 8.250 nan 0.000 0.472 173 S N 0.121 115.788 115.700 -0.054 0.000 2.627 173 S HA 0.821 5.286 4.470 -0.009 0.000 0.283 173 S C -1.300 173.265 174.600 -0.058 0.000 1.127 173 S CA -1.003 57.158 58.200 -0.065 0.000 0.863 173 S CB 2.202 65.368 63.200 -0.057 0.000 1.121 173 S HN 0.659 nan 8.310 nan 0.000 0.479 174 A N 1.441 124.223 122.820 -0.063 0.000 2.459 174 A HA 0.604 4.919 4.320 -0.009 0.000 0.296 174 A C -0.627 176.961 177.584 0.006 0.000 1.039 174 A CA -0.663 51.355 52.037 -0.031 0.000 0.698 174 A CB 1.102 20.079 19.000 -0.039 0.000 1.261 174 A HN 1.010 nan 8.150 nan 0.000 0.405 175 D N 0.507 120.919 120.400 0.021 0.000 2.419 175 D HA 0.183 4.818 4.640 -0.009 0.000 0.236 175 D C -1.045 175.336 176.300 0.134 0.000 1.165 175 D CA 0.619 54.643 54.000 0.040 0.000 0.882 175 D CB 0.645 41.453 40.800 0.012 0.000 1.201 175 D HN 0.398 nan 8.370 nan 0.000 0.443 176 F N 1.541 121.435 119.950 -0.094 0.000 3.256 176 F HA 0.137 4.666 4.527 0.004 0.000 0.406 176 F C -0.667 175.079 175.800 -0.090 0.000 1.157 176 F CA -0.392 57.548 58.000 -0.101 0.000 1.278 176 F CB 0.547 39.448 39.000 -0.164 0.000 2.424 176 F HN 0.406 nan 8.300 nan 0.000 0.675 177 T N -0.669 113.733 114.554 -0.254 0.000 2.943 177 T HA 0.365 4.710 4.350 -0.009 0.000 0.284 177 T C 0.451 175.012 174.700 -0.233 0.000 1.015 177 T CA -0.476 61.508 62.100 -0.193 0.000 1.042 177 T CB 1.600 70.409 68.868 -0.099 0.000 1.055 177 T HN 0.450 nan 8.240 nan 0.000 0.500 178 N N -0.634 117.988 118.700 -0.129 0.000 2.741 178 N HA -0.178 4.557 4.740 -0.009 0.000 0.250 178 N C -0.803 174.652 175.510 -0.092 0.000 1.115 178 N CA 0.401 53.399 53.050 -0.086 0.000 0.724 178 N CB -1.432 37.006 38.487 -0.082 0.000 1.090 178 N HN 0.729 nan 8.380 nan 0.000 0.558 179 F N 2.095 121.906 119.950 -0.231 0.000 2.427 179 F HA 0.251 4.778 4.527 0.000 0.000 0.352 179 F C 0.540 176.413 175.800 0.122 0.000 1.100 179 F CA -0.665 57.272 58.000 -0.105 0.000 1.191 179 F CB 0.678 39.612 39.000 -0.110 0.000 1.128 179 F HN -0.114 nan 8.300 nan 0.000 0.533 180 D N 8.539 128.457 120.400 -0.802 0.000 2.396 180 D HA 0.236 4.870 4.640 -0.009 0.000 0.225 180 D C -1.798 174.251 176.300 -0.417 0.000 1.121 180 D CA -2.239 51.526 54.000 -0.392 0.000 0.853 180 D CB 1.625 42.262 40.800 -0.272 0.000 1.043 180 D HN 0.324 nan 8.370 nan 0.000 0.500 181 P HA -0.010 nan 4.420 nan 0.000 0.237 181 P C 0.966 178.339 177.300 0.122 0.000 1.178 181 P CA 0.146 63.324 63.100 0.130 0.000 0.766 181 P CB 0.478 32.207 31.700 0.048 0.000 0.876 182 R N -0.009 120.564 120.500 0.121 0.000 2.193 182 R HA -0.026 4.309 4.340 -0.009 0.000 0.229 182 R C 2.447 178.773 176.300 0.042 0.000 1.110 182 R CA 1.327 57.496 56.100 0.114 0.000 0.988 182 R CB -0.969 29.377 30.300 0.075 0.000 0.871 182 R HN 0.241 nan 8.270 nan 0.000 0.458 183 G N 0.311 109.106 108.800 -0.008 0.000 2.679 183 G HA2 -0.100 3.854 3.960 -0.009 0.000 0.212 183 G HA3 -0.100 3.854 3.960 -0.009 0.000 0.212 183 G C 1.135 176.076 174.900 0.069 0.000 1.137 183 G CA 0.113 45.216 45.100 0.005 0.000 0.787 183 G HN 0.178 nan 8.290 nan 0.000 0.534 184 L N 0.082 121.357 121.223 0.088 0.000 2.640 184 L HA 0.396 4.731 4.340 -0.009 0.000 0.230 184 L C 0.262 177.173 176.870 0.068 0.000 1.123 184 L CA -0.164 54.738 54.840 0.104 0.000 0.900 184 L CB 0.146 42.244 42.059 0.064 0.000 1.146 184 L HN 0.056 nan 8.230 nan 0.000 0.484 185 L N 1.392 122.646 121.223 0.052 0.000 2.325 185 L HA 0.427 4.761 4.340 -0.009 0.000 0.279 185 L C -1.847 175.033 176.870 0.018 0.000 1.054 185 L CA -1.876 52.981 54.840 0.028 0.000 0.804 185 L CB 0.961 43.026 42.059 0.009 0.000 1.200 185 L HN -0.143 nan 8.230 nan 0.000 0.436 186 P HA 0.126 nan 4.420 nan 0.000 0.277 186 P C 0.039 177.330 177.300 -0.015 0.000 1.276 186 P CA -0.358 62.743 63.100 0.002 0.000 0.788 186 P CB 0.966 32.665 31.700 -0.002 0.000 1.114 187 E N -0.740 119.447 120.200 -0.021 0.000 2.047 187 E HA -0.064 4.280 4.350 -0.009 0.000 0.191 187 E C 0.864 177.436 176.600 -0.046 0.000 0.987 187 E CA 0.997 57.379 56.400 -0.031 0.000 0.799 187 E CB -0.196 29.485 29.700 -0.031 0.000 0.752 187 E HN 0.321 nan 8.360 nan 0.000 0.449 188 S N -0.091 115.571 115.700 -0.062 0.000 2.554 188 S HA 0.233 4.698 4.470 -0.009 0.000 0.278 188 S C 0.399 174.954 174.600 -0.074 0.000 1.242 188 S CA -0.559 57.590 58.200 -0.085 0.000 1.051 188 S CB 0.659 63.776 63.200 -0.137 0.000 0.986 188 S HN 0.146 nan 8.310 nan 0.000 0.502 189 L N 2.862 124.053 121.223 -0.053 0.000 2.741 189 L HA 0.297 4.632 4.340 -0.009 0.000 0.237 189 L C -0.159 176.751 176.870 0.067 0.000 1.178 189 L CA -0.303 54.536 54.840 -0.002 0.000 0.973 189 L CB -0.179 41.879 42.059 -0.003 0.000 1.255 189 L HN 0.530 nan 8.230 nan 0.000 0.498 190 D N 1.371 121.720 120.400 -0.084 0.000 2.488 190 D HA 0.148 4.782 4.640 -0.009 0.000 0.238 190 D C -0.429 175.780 176.300 -0.151 0.000 1.138 190 D CA 0.799 54.679 54.000 -0.200 0.000 0.873 190 D CB 0.481 40.931 40.800 -0.584 0.000 1.183 190 D HN 0.148 nan 8.370 nan 0.000 0.458 191 Y N -0.706 119.567 120.300 -0.046 0.000 2.615 191 Y HA 0.637 5.182 4.550 -0.008 0.000 0.341 191 Y C -1.233 174.648 175.900 -0.032 0.000 1.089 191 Y CA -1.480 56.580 58.100 -0.067 0.000 1.049 191 Y CB 0.990 39.449 38.460 -0.001 0.000 1.296 191 Y HN 0.221 nan 8.280 nan 0.000 0.470 192 W N 0.921 122.473 121.300 0.419 0.000 2.578 192 W HA 0.627 5.281 4.660 -0.010 0.000 0.346 192 W C -0.681 176.095 176.519 0.428 0.000 1.075 192 W CA -0.727 56.809 57.345 0.318 0.000 1.233 192 W CB 2.265 31.882 29.460 0.262 0.000 1.358 192 W HN 0.709 nan 8.180 nan 0.000 0.574 193 T N 2.398 117.315 114.554 0.605 0.000 2.933 193 T HA 0.622 4.967 4.350 -0.009 0.000 0.305 193 T C -1.765 173.192 174.700 0.428 0.000 1.092 193 T CA -0.257 62.113 62.100 0.449 0.000 1.008 193 T CB 1.219 70.295 68.868 0.346 0.000 1.102 193 T HN 0.320 nan 8.240 nan 0.000 0.469 194 Y N 2.091 122.535 120.300 0.239 0.000 2.592 194 Y HA 0.759 5.303 4.550 -0.010 0.000 0.334 194 Y C -3.289 172.750 175.900 0.231 0.000 1.136 194 Y CA -2.624 55.595 58.100 0.198 0.000 1.042 194 Y CB 0.708 39.268 38.460 0.166 0.000 1.325 194 Y HN 0.386 nan 8.280 nan 0.000 0.457 195 P HA 0.515 nan 4.420 nan 0.000 0.287 195 P C -0.376 177.008 177.300 0.140 0.000 1.281 195 P CA 0.445 63.580 63.100 0.057 0.000 0.781 195 P CB 1.830 33.601 31.700 0.119 0.000 0.903 196 G N 1.717 110.606 108.800 0.148 0.000 2.896 196 G HA2 0.632 4.586 3.960 -0.009 0.000 0.247 196 G HA3 0.632 4.586 3.960 -0.009 0.000 0.247 196 G C -1.031 174.059 174.900 0.317 0.000 1.187 196 G CA -0.357 44.950 45.100 0.344 0.000 0.837 196 G HN 0.628 nan 8.290 nan 0.000 0.559 197 S N -1.325 114.644 115.700 0.447 0.000 2.697 197 S HA 0.721 5.186 4.470 -0.009 0.000 0.289 197 S C -0.432 174.410 174.600 0.403 0.000 1.149 197 S CA -0.776 57.605 58.200 0.301 0.000 0.850 197 S CB 1.133 64.453 63.200 0.200 0.000 1.151 197 S HN 0.652 nan 8.310 nan 0.000 0.491 198 L N 1.661 123.012 121.223 0.213 0.000 2.485 198 L HA 0.190 4.525 4.340 -0.009 0.000 0.275 198 L C 1.835 178.837 176.870 0.219 0.000 1.207 198 L CA 0.161 55.132 54.840 0.217 0.000 0.855 198 L CB 0.381 42.482 42.059 0.070 0.000 1.114 198 L HN 1.102 nan 8.230 nan 0.000 0.485 199 T N -3.199 111.534 114.554 0.299 0.000 3.107 199 T HA 0.040 4.385 4.350 -0.009 0.000 0.249 199 T C 0.647 175.453 174.700 0.177 0.000 1.096 199 T CA 0.171 62.421 62.100 0.249 0.000 1.012 199 T CB -0.274 68.752 68.868 0.265 0.000 0.977 199 T HN 0.723 nan 8.240 nan 0.000 0.527 200 T N -0.473 114.038 114.554 -0.072 0.000 2.932 200 T HA 0.621 4.966 4.350 -0.009 0.000 0.289 200 T C -3.279 170.792 174.700 -1.048 0.000 1.039 200 T CA -2.587 59.094 62.100 -0.699 0.000 1.024 200 T CB 1.490 70.022 68.868 -0.559 0.000 1.090 200 T HN -0.200 nan 8.240 nan 0.000 0.496 201 P HA 0.081 nan 4.420 nan 0.000 0.263 201 P C -1.647 174.966 177.300 -1.145 0.000 1.175 201 P CA -0.883 61.034 63.100 -1.972 0.000 0.761 201 P CB 0.029 29.811 31.700 -3.197 0.000 0.794 202 P HA 0.076 nan 4.420 nan 0.000 0.249 202 P C 0.229 177.278 177.300 -0.418 0.000 1.241 202 P CA 0.243 62.932 63.100 -0.686 0.000 0.781 202 P CB -0.008 31.578 31.700 -0.190 0.000 1.088 203 L N -2.845 118.140 121.223 -0.396 0.000 4.040 203 L HA -0.203 4.132 4.340 -0.009 0.000 0.410 203 L C 0.298 177.141 176.870 -0.044 0.000 1.187 203 L CA 0.065 54.800 54.840 -0.176 0.000 0.956 203 L CB -2.320 39.666 42.059 -0.122 0.000 2.022 203 L HN 0.084 nan 8.230 nan 0.000 0.897 204 L N 0.811 122.001 121.223 -0.054 0.000 2.453 204 L HA 0.033 4.367 4.340 -0.009 0.000 0.272 204 L C 1.289 178.168 176.870 0.016 0.000 1.182 204 L CA 0.372 55.199 54.840 -0.022 0.000 0.858 204 L CB 0.257 42.282 42.059 -0.056 0.000 1.120 204 L HN 0.134 nan 8.230 nan 0.000 0.474 205 E N 2.420 122.636 120.200 0.027 0.000 2.110 205 E HA 0.047 4.392 4.350 -0.009 0.000 0.300 205 E C 0.217 176.834 176.600 0.028 0.000 1.278 205 E CA -0.226 56.206 56.400 0.053 0.000 1.365 205 E CB 0.007 29.744 29.700 0.061 0.000 1.283 205 E HN 0.709 nan 8.360 nan 0.000 0.490 206 C N -1.325 117.982 119.300 0.013 0.000 3.386 206 C HA 0.411 4.866 4.460 -0.009 0.000 0.279 206 C C 0.362 175.340 174.990 -0.019 0.000 1.508 206 C CA -0.679 58.330 59.018 -0.015 0.000 1.801 206 C CB -0.942 26.761 27.740 -0.062 0.000 2.798 206 C HN 0.116 nan 8.230 nan 0.000 0.605 207 V N 2.116 122.005 119.914 -0.042 0.000 2.417 207 V HA 0.448 4.563 4.120 -0.009 0.000 0.291 207 V C 0.085 176.037 176.094 -0.237 0.000 1.024 207 V CA 0.336 62.507 62.300 -0.215 0.000 0.861 207 V CB 1.756 33.324 31.823 -0.424 0.000 0.985 207 V HN 0.448 nan 8.190 nan 0.000 0.436 208 T N 4.708 119.085 114.554 -0.296 0.000 2.727 208 T HA 0.282 4.627 4.350 -0.009 0.000 0.298 208 T C -0.489 173.952 174.700 -0.431 0.000 0.942 208 T CA -0.019 61.914 62.100 -0.279 0.000 0.997 208 T CB 0.072 68.796 68.868 -0.241 0.000 0.917 208 T HN 0.567 nan 8.240 nan 0.000 0.487 209 W N 3.621 124.696 121.300 -0.376 0.000 2.316 209 W HA 0.537 5.189 4.660 -0.013 0.000 0.311 209 W C -0.001 176.383 176.519 -0.225 0.000 1.217 209 W CA -0.746 56.383 57.345 -0.359 0.000 1.199 209 W CB 0.541 29.616 29.460 -0.642 0.000 1.202 209 W HN 0.465 nan 8.180 nan 0.000 0.528 210 I N 4.904 125.507 120.570 0.055 0.000 2.420 210 I HA 0.204 4.369 4.170 -0.009 0.000 0.282 210 I C -0.773 175.431 176.117 0.145 0.000 1.019 210 I CA -0.860 60.450 61.300 0.016 0.000 1.130 210 I CB 0.827 38.654 38.000 -0.288 0.000 1.262 210 I HN -0.082 nan 8.210 nan 0.000 0.454 211 V N 6.949 127.026 119.914 0.271 0.000 2.370 211 V HA 0.366 4.480 4.120 -0.009 0.000 0.283 211 V C 0.390 176.647 176.094 0.272 0.000 1.023 211 V CA -0.626 61.792 62.300 0.198 0.000 0.857 211 V CB 1.645 33.554 31.823 0.143 0.000 0.985 211 V HN 0.499 nan 8.190 nan 0.000 0.443 212 L N 4.244 125.523 121.223 0.095 0.000 2.426 212 L HA 0.241 4.576 4.340 -0.009 0.000 0.271 212 L C 1.654 178.578 176.870 0.089 0.000 1.169 212 L CA -0.017 54.858 54.840 0.058 0.000 0.836 212 L CB 0.565 42.623 42.059 -0.002 0.000 1.112 212 L HN 0.726 nan 8.230 nan 0.000 0.465 213 K N 2.295 122.583 120.400 -0.187 0.000 2.155 213 K HA -0.088 4.227 4.320 -0.009 0.000 0.203 213 K C 0.687 177.293 176.600 0.009 0.000 1.052 213 K CA 0.885 57.018 56.287 -0.257 0.000 0.948 213 K CB 0.247 32.199 32.500 -0.913 0.000 0.728 213 K HN 0.606 nan 8.250 nan 0.000 0.448 214 E N 2.302 122.470 120.200 -0.054 0.000 2.167 214 E HA 0.162 4.507 4.350 -0.009 0.000 0.284 214 E C -2.385 174.245 176.600 0.050 0.000 1.016 214 E CA -2.829 53.566 56.400 -0.007 0.000 0.817 214 E CB 0.959 30.623 29.700 -0.059 0.000 1.080 214 E HN 0.121 nan 8.360 nan 0.000 0.397 215 P HA 0.145 nan 4.420 nan 0.000 0.276 215 P C -0.176 177.164 177.300 0.067 0.000 1.244 215 P CA -0.300 62.834 63.100 0.057 0.000 0.801 215 P CB 0.792 32.508 31.700 0.027 0.000 1.006 216 I N -2.031 118.586 120.570 0.079 0.000 2.577 216 I HA 0.484 4.649 4.170 -0.009 0.000 0.300 216 I C -0.158 176.013 176.117 0.090 0.000 0.990 216 I CA -0.548 60.800 61.300 0.080 0.000 1.283 216 I CB 1.219 39.273 38.000 0.090 0.000 1.411 216 I HN 0.068 nan 8.210 nan 0.000 0.515 217 S N 3.813 119.555 115.700 0.069 0.000 2.489 217 S HA 0.657 5.122 4.470 -0.009 0.000 0.291 217 S C -0.254 174.368 174.600 0.036 0.000 1.151 217 S CA -0.681 57.553 58.200 0.058 0.000 1.082 217 S CB 1.688 64.915 63.200 0.044 0.000 1.019 217 S HN 0.653 nan 8.310 nan 0.000 0.492 218 V N 0.718 120.638 119.914 0.010 0.000 2.914 218 V HA 0.874 4.989 4.120 -0.009 0.000 0.314 218 V C 0.098 176.152 176.094 -0.066 0.000 1.084 218 V CA -1.087 61.187 62.300 -0.043 0.000 0.963 218 V CB 1.578 33.333 31.823 -0.112 0.000 1.025 218 V HN 0.859 nan 8.190 nan 0.000 0.432 219 S N 1.621 117.271 115.700 -0.084 0.000 2.614 219 S HA 0.274 4.739 4.470 -0.009 0.000 0.265 219 S C 1.351 175.885 174.600 -0.111 0.000 1.303 219 S CA 0.475 58.629 58.200 -0.076 0.000 1.000 219 S CB 1.225 64.388 63.200 -0.063 0.000 0.935 219 S HN 1.314 nan 8.310 nan 0.000 0.551 220 S N 0.805 116.457 115.700 -0.080 0.000 2.374 220 S HA -0.173 4.292 4.470 -0.009 0.000 0.227 220 S C 1.653 176.188 174.600 -0.109 0.000 1.037 220 S CA 1.942 60.092 58.200 -0.083 0.000 1.024 220 S CB -0.904 62.267 63.200 -0.048 0.000 0.861 220 S HN 0.815 nan 8.310 nan 0.000 0.456 221 E N 1.048 121.192 120.200 -0.094 0.000 2.085 221 E HA -0.155 4.190 4.350 -0.009 0.000 0.194 221 E C 2.346 178.855 176.600 -0.152 0.000 0.994 221 E CA 1.395 57.737 56.400 -0.096 0.000 0.801 221 E CB -0.252 29.407 29.700 -0.069 0.000 0.743 221 E HN 0.610 nan 8.360 nan 0.000 0.453 222 Q N -0.132 119.550 119.800 -0.196 0.000 2.020 222 Q HA -0.115 4.220 4.340 -0.009 0.000 0.202 222 Q C 2.353 178.022 176.000 -0.550 0.000 0.982 222 Q CA 1.440 57.059 55.803 -0.305 0.000 0.838 222 Q CB -0.242 28.321 28.738 -0.292 0.000 0.899 222 Q HN 0.222 nan 8.270 nan 0.000 0.423 223 V N 0.559 120.135 119.914 -0.562 0.000 2.667 223 V HA -0.183 3.931 4.120 -0.009 0.000 0.252 223 V C 2.022 177.896 176.094 -0.367 0.000 1.065 223 V CA 0.923 62.803 62.300 -0.701 0.000 1.083 223 V CB -0.170 31.372 31.823 -0.468 0.000 0.692 223 V HN 0.290 nan 8.190 nan 0.000 0.468 224 L N 0.312 121.408 121.223 -0.213 0.000 2.042 224 L HA -0.190 4.144 4.340 -0.009 0.000 0.210 224 L C 2.505 179.323 176.870 -0.086 0.000 1.076 224 L CA 2.104 56.882 54.840 -0.103 0.000 0.749 224 L CB -0.560 41.459 42.059 -0.067 0.000 0.893 224 L HN 0.280 nan 8.230 nan 0.000 0.432 225 K N -1.592 118.734 120.400 -0.123 0.000 2.097 225 K HA -0.155 4.160 4.320 -0.009 0.000 0.206 225 K C 2.039 178.631 176.600 -0.014 0.000 1.049 225 K CA 1.141 57.386 56.287 -0.070 0.000 0.933 225 K CB -0.307 32.146 32.500 -0.078 0.000 0.717 225 K HN 0.137 nan 8.250 nan 0.000 0.442 226 F N 1.645 121.361 119.950 -0.390 0.000 2.120 226 F HA -0.154 4.375 4.527 0.004 0.000 0.300 226 F C 1.937 177.574 175.800 -0.271 0.000 1.095 226 F CA 1.263 58.892 58.000 -0.620 0.000 1.249 226 F CB -0.645 37.511 39.000 -1.407 0.000 0.995 226 F HN -0.028 nan 8.300 nan 0.000 0.480 227 R N 0.078 120.634 120.500 0.093 0.000 2.323 227 R HA -0.033 4.301 4.340 -0.009 0.000 0.198 227 R C 1.619 178.004 176.300 0.142 0.000 0.988 227 R CA 0.331 56.582 56.100 0.252 0.000 1.041 227 R CB -0.169 30.254 30.300 0.204 0.000 0.926 227 R HN 0.286 nan 8.270 nan 0.000 0.476 228 K N 0.323 120.769 120.400 0.077 0.000 2.379 228 K HA 0.142 4.457 4.320 -0.009 0.000 0.194 228 K C 0.548 177.164 176.600 0.027 0.000 1.031 228 K CA 0.029 56.337 56.287 0.036 0.000 1.037 228 K CB 0.320 32.822 32.500 0.003 0.000 0.824 228 K HN 0.079 nan 8.250 nan 0.000 0.516 229 L N 1.361 122.615 121.223 0.050 0.000 2.473 229 L HA -0.024 4.310 4.340 -0.009 0.000 0.265 229 L C 0.191 177.053 176.870 -0.013 0.000 1.243 229 L CA 0.362 55.222 54.840 0.034 0.000 0.822 229 L CB 0.139 42.267 42.059 0.116 0.000 1.101 229 L HN 0.148 nan 8.230 nan 0.000 0.507 230 N N -0.662 118.020 118.700 -0.029 0.000 2.238 230 N HA 0.261 4.996 4.740 -0.009 0.000 0.302 230 N C -0.082 175.416 175.510 -0.021 0.000 1.072 230 N CA -0.703 52.324 53.050 -0.038 0.000 0.792 230 N CB 1.726 40.223 38.487 0.017 0.000 1.425 230 N HN 0.341 nan 8.380 nan 0.000 0.478 231 F N 0.566 120.549 119.950 0.056 0.000 2.293 231 F HA -0.021 4.479 4.527 -0.046 0.000 0.297 231 F C 1.630 177.435 175.800 0.007 0.000 1.089 231 F CA 0.307 58.325 58.000 0.032 0.000 1.377 231 F CB -0.218 38.803 39.000 0.035 0.000 1.051 231 F HN 0.486 nan 8.300 nan 0.000 0.511 232 N N 0.651 119.479 118.700 0.212 0.000 2.424 232 N HA 0.205 4.940 4.740 -0.009 0.000 0.257 232 N C 0.462 176.012 175.510 0.067 0.000 1.250 232 N CA 0.153 53.271 53.050 0.113 0.000 0.946 232 N CB 0.897 39.441 38.487 0.094 0.000 1.175 232 N HN 0.090 nan 8.380 nan 0.000 0.477 233 G N -0.568 108.256 108.800 0.039 0.000 2.537 233 G HA2 0.075 4.030 3.960 -0.009 0.000 0.273 233 G HA3 0.075 4.030 3.960 -0.009 0.000 0.273 233 G C -0.317 174.594 174.900 0.018 0.000 1.189 233 G CA -0.546 44.566 45.100 0.021 0.000 0.881 233 G HN 0.755 nan 8.290 nan 0.000 0.535 234 E N -0.325 119.881 120.200 0.010 0.000 2.558 234 E HA 0.245 4.590 4.350 -0.009 0.000 0.255 234 E C 1.323 177.928 176.600 0.008 0.000 0.968 234 E CA 1.008 57.411 56.400 0.007 0.000 0.939 234 E CB -0.112 29.588 29.700 0.000 0.000 0.921 234 E HN 1.098 nan 8.360 nan 0.000 0.477 235 G N 3.612 112.418 108.800 0.010 0.000 2.160 235 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.251 235 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.251 235 G C -0.174 174.734 174.900 0.013 0.000 1.008 235 G CA 0.556 45.662 45.100 0.010 0.000 0.724 235 G HN 0.589 nan 8.290 nan 0.000 0.514 236 E N -0.172 120.040 120.200 0.019 0.000 2.281 236 E HA 0.532 4.877 4.350 -0.009 0.000 0.262 236 E C -2.434 174.183 176.600 0.030 0.000 0.933 236 E CA -2.299 54.115 56.400 0.023 0.000 0.809 236 E CB 1.366 31.081 29.700 0.026 0.000 1.242 236 E HN 0.077 nan 8.360 nan 0.000 0.418 237 P HA -0.069 nan 4.420 nan 0.000 0.264 237 P C -0.882 176.449 177.300 0.051 0.000 1.183 237 P CA 0.298 63.421 63.100 0.038 0.000 0.763 237 P CB 0.392 32.115 31.700 0.038 0.000 0.807 238 E N 2.687 122.917 120.200 0.050 0.000 2.290 238 E HA 0.057 4.402 4.350 -0.009 0.000 0.277 238 E C -0.587 176.062 176.600 0.081 0.000 1.035 238 E CA -0.204 56.231 56.400 0.058 0.000 0.873 238 E CB 0.379 30.106 29.700 0.044 0.000 1.029 238 E HN 0.387 nan 8.360 nan 0.000 0.419 239 E N 5.111 125.378 120.200 0.111 0.000 2.235 239 E HA 0.240 4.585 4.350 -0.009 0.000 0.252 239 E C -0.504 176.173 176.600 0.128 0.000 0.886 239 E CA -0.490 56.012 56.400 0.169 0.000 0.767 239 E CB 1.374 31.232 29.700 0.264 0.000 1.205 239 E HN 0.459 nan 8.360 nan 0.000 0.421 240 L N 2.784 124.050 121.223 0.072 0.000 2.485 240 L HA 0.154 4.489 4.340 -0.009 0.000 0.275 240 L C 0.664 177.358 176.870 -0.294 0.000 1.207 240 L CA 0.110 54.934 54.840 -0.028 0.000 0.855 240 L CB 0.415 42.495 42.059 0.035 0.000 1.114 240 L HN 0.561 nan 8.230 nan 0.000 0.485 241 M N 5.802 125.105 119.600 -0.496 0.000 2.557 241 M HA 0.310 4.785 4.480 -0.009 0.000 0.328 241 M C -0.793 175.246 176.300 -0.436 0.000 1.423 241 M CA -0.307 54.311 55.300 -1.136 0.000 1.418 241 M CB -0.149 32.055 32.600 -0.661 0.000 1.381 241 M HN 0.434 nan 8.290 nan 0.000 0.467 242 V N 0.927 120.609 119.914 -0.387 0.000 3.114 242 V HA 0.574 4.689 4.120 -0.009 0.000 0.308 242 V C -0.484 175.584 176.094 -0.044 0.000 1.168 242 V CA -0.917 61.322 62.300 -0.102 0.000 1.015 242 V CB 1.974 33.885 31.823 0.146 0.000 1.050 242 V HN 0.743 nan 8.190 nan 0.000 0.433 243 D N 2.159 122.565 120.400 0.010 0.000 2.699 243 D HA -0.152 4.482 4.640 -0.009 0.000 0.239 243 D C 0.150 176.274 176.300 -0.293 0.000 1.136 243 D CA 1.354 55.392 54.000 0.063 0.000 0.668 243 D CB -1.002 39.839 40.800 0.068 0.000 1.060 243 D HN 1.068 nan 8.370 nan 0.000 0.429 244 N N 0.291 118.723 118.700 -0.447 0.000 2.714 244 N HA 0.083 4.818 4.740 -0.009 0.000 0.298 244 N C -0.142 175.045 175.510 -0.538 0.000 1.298 244 N CA -0.637 51.699 53.050 -1.190 0.000 1.007 244 N CB -0.385 37.594 38.487 -0.846 0.000 1.318 244 N HN 0.432 nan 8.380 nan 0.000 0.516 245 W N -0.486 120.693 121.300 -0.201 0.000 2.736 245 W HA 0.542 5.196 4.660 -0.011 0.000 0.335 245 W C -0.429 176.242 176.519 0.253 0.000 1.059 245 W CA -1.077 56.351 57.345 0.137 0.000 1.226 245 W CB 0.769 30.287 29.460 0.096 0.000 1.416 245 W HN -0.128 nan 8.180 nan 0.000 0.505 246 R N 3.868 124.628 120.500 0.433 0.000 2.357 246 R HA 0.384 4.718 4.340 -0.009 0.000 0.296 246 R C -2.121 174.326 176.300 0.245 0.000 1.052 246 R CA -1.363 54.846 56.100 0.182 0.000 0.988 246 R CB 1.153 31.583 30.300 0.217 0.000 1.025 246 R HN 0.156 nan 8.270 nan 0.000 0.469 247 P HA 0.098 nan 4.420 nan 0.000 0.276 247 P C -1.070 176.281 177.300 0.085 0.000 1.252 247 P CA -0.401 62.844 63.100 0.241 0.000 0.802 247 P CB 0.624 32.401 31.700 0.129 0.000 1.035 248 A N 1.928 124.785 122.820 0.062 0.000 2.565 248 A HA 0.109 4.423 4.320 -0.009 0.000 0.237 248 A C 0.391 177.954 177.584 -0.035 0.000 1.053 248 A CA 0.383 52.403 52.037 -0.028 0.000 0.755 248 A CB -0.523 18.456 19.000 -0.035 0.000 0.980 248 A HN 0.427 nan 8.150 nan 0.000 0.506 249 Q N 0.916 120.684 119.800 -0.054 0.000 2.297 249 Q HA 0.498 4.833 4.340 -0.009 0.000 0.269 249 Q C -2.578 173.397 176.000 -0.043 0.000 1.051 249 Q CA -2.091 53.690 55.803 -0.037 0.000 0.869 249 Q CB 0.465 29.196 28.738 -0.013 0.000 1.346 249 Q HN 0.474 nan 8.270 nan 0.000 0.457 250 P HA 0.006 nan 4.420 nan 0.000 0.268 250 P C 0.537 177.820 177.300 -0.028 0.000 1.204 250 P CA -0.157 62.925 63.100 -0.030 0.000 0.768 250 P CB 0.528 32.217 31.700 -0.019 0.000 0.842 251 L N 3.947 125.142 121.223 -0.046 0.000 2.093 251 L HA -0.114 4.221 4.340 -0.009 0.000 0.208 251 L C 1.152 178.020 176.870 -0.003 0.000 1.085 251 L CA 1.674 56.486 54.840 -0.048 0.000 0.755 251 L CB -0.861 41.152 42.059 -0.076 0.000 0.904 251 L HN 0.444 nan 8.230 nan 0.000 0.435 252 K N -1.503 118.895 120.400 -0.003 0.000 1.867 252 K HA -0.386 3.929 4.320 -0.009 0.000 0.140 252 K C 0.980 177.590 176.600 0.016 0.000 1.408 252 K CA 1.593 57.885 56.287 0.009 0.000 0.461 252 K CB -1.391 31.121 32.500 0.020 0.000 0.594 252 K HN 0.285 nan 8.250 nan 0.000 0.888 253 N N 1.922 120.639 118.700 0.029 0.000 2.521 253 N HA -0.011 4.724 4.740 -0.009 0.000 0.188 253 N C -0.285 175.248 175.510 0.039 0.000 1.146 253 N CA 0.637 53.705 53.050 0.030 0.000 0.893 253 N CB 0.163 38.669 38.487 0.032 0.000 0.975 253 N HN 0.171 nan 8.380 nan 0.000 0.451 254 R N 0.449 120.977 120.500 0.047 0.000 2.441 254 R HA 0.218 4.553 4.340 -0.009 0.000 0.284 254 R C -0.287 176.050 176.300 0.061 0.000 1.070 254 R CA -0.178 55.969 56.100 0.077 0.000 1.047 254 R CB 0.776 31.152 30.300 0.126 0.000 1.016 254 R HN 0.305 nan 8.270 nan 0.000 0.477 255 Q N 2.859 122.710 119.800 0.084 0.000 2.314 255 Q HA 0.297 4.632 4.340 -0.009 0.000 0.259 255 Q C -0.460 175.614 176.000 0.122 0.000 0.951 255 Q CA -0.422 55.425 55.803 0.075 0.000 0.909 255 Q CB 1.839 30.614 28.738 0.062 0.000 1.236 255 Q HN 0.446 nan 8.270 nan 0.000 0.444 256 I N 3.001 123.629 120.570 0.097 0.000 2.416 256 I HA 0.128 4.292 4.170 -0.009 0.000 0.288 256 I C 0.174 176.390 176.117 0.165 0.000 1.051 256 I CA -0.005 61.390 61.300 0.158 0.000 1.375 256 I CB 0.381 38.411 38.000 0.050 0.000 1.407 256 I HN 0.296 nan 8.210 nan 0.000 0.516 257 K N 5.084 125.612 120.400 0.213 0.000 2.110 257 K HA 0.753 5.068 4.320 -0.009 0.000 0.263 257 K C -0.530 176.172 176.600 0.170 0.000 0.975 257 K CA -0.631 55.744 56.287 0.147 0.000 0.895 257 K CB 1.902 34.468 32.500 0.109 0.000 1.060 257 K HN 0.697 nan 8.250 nan 0.000 0.448 258 A N 0.758 123.584 122.820 0.010 0.000 2.337 258 A HA 0.284 4.598 4.320 -0.009 0.000 0.329 258 A C 0.579 177.948 177.584 -0.358 0.000 1.146 258 A CA -0.649 51.226 52.037 -0.269 0.000 0.800 258 A CB 1.036 19.683 19.000 -0.587 0.000 1.220 258 A HN 0.769 nan 8.150 nan 0.000 0.472 259 S N 0.723 116.094 115.700 -0.548 0.000 2.593 259 S HA 0.356 4.821 4.470 -0.009 0.000 0.217 259 S C 0.082 174.673 174.600 -0.015 0.000 0.966 259 S CA 0.243 58.170 58.200 -0.455 0.000 0.914 259 S CB -0.839 61.666 63.200 -1.157 0.000 0.776 259 S HN 1.237 nan 8.310 nan 0.000 0.523 260 F N -0.910 119.009 119.950 -0.051 0.000 2.643 260 F HA 0.802 5.324 4.527 -0.009 0.000 0.314 260 F C -0.554 175.057 175.800 -0.315 0.000 1.096 260 F CA -1.552 56.356 58.000 -0.153 0.000 0.953 260 F CB 0.994 39.846 39.000 -0.245 0.000 1.345 260 F HN -0.314 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.117 120.400 -0.472 0.000 2.780 261 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 261 K CA 0.000 56.013 56.287 -0.457 0.000 0.838 261 K CB 0.000 32.161 32.500 -0.565 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543