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 1ugb_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHGFNVEFDD 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 0.000 175.364 175.328 0.061 0.000 0.993 3 H CA 0.000 56.061 56.048 0.022 0.000 1.023 3 H CB 0.000 29.770 29.762 0.013 0.000 1.292 4 H N 2.536 121.798 119.070 0.319 0.000 2.815 4 H HA -0.026 4.514 4.556 -0.027 0.000 0.350 4 H C -0.191 175.149 175.328 0.020 0.000 1.080 4 H CA 0.456 56.567 56.048 0.105 0.000 1.433 4 H CB 0.279 29.996 29.762 -0.074 0.000 1.432 4 H HN 0.481 nan 8.280 nan 0.000 0.592 5 W N 4.143 125.191 121.300 -0.419 0.000 2.137 5 W HA 0.443 5.093 4.660 -0.017 0.000 0.344 5 W C -0.629 175.808 176.519 -0.138 0.000 1.286 5 W CA -0.120 57.062 57.345 -0.272 0.000 1.240 5 W CB -0.129 28.951 29.460 -0.633 0.000 1.141 5 W HN 0.688 nan 8.180 nan 0.000 0.579 6 G N 1.222 110.110 108.800 0.148 0.000 2.578 6 G HA2 0.394 4.322 3.960 -0.053 0.000 0.302 6 G HA3 0.394 4.322 3.960 -0.053 0.000 0.302 6 G C -1.891 172.962 174.900 -0.079 0.000 1.243 6 G CA -0.771 44.237 45.100 -0.153 0.000 0.843 6 G HN 0.453 nan 8.290 nan 0.000 0.486 7 Y N 0.683 120.986 120.300 0.005 0.000 2.660 7 Y HA 0.465 4.976 4.550 -0.065 0.000 0.254 7 Y C 1.491 177.338 175.900 -0.088 0.000 1.176 7 Y CA -0.146 57.955 58.100 0.001 0.000 1.195 7 Y CB 1.012 39.470 38.460 -0.005 0.000 1.190 7 Y HN 0.648 nan 8.280 nan 0.000 0.535 8 G N -0.109 108.692 108.800 0.002 0.000 2.547 8 G HA2 0.171 4.100 3.960 -0.053 0.000 0.291 8 G HA3 0.171 4.100 3.960 -0.053 0.000 0.291 8 G C 0.752 175.637 174.900 -0.026 0.000 1.211 8 G CA -0.412 44.683 45.100 -0.009 0.000 0.950 8 G HN 0.084 nan 8.290 nan 0.000 0.504 9 K N -0.923 119.442 120.400 -0.058 0.000 2.113 9 K HA -0.146 4.142 4.320 -0.053 0.000 0.208 9 K C 1.843 178.260 176.600 -0.305 0.000 1.047 9 K CA 1.857 58.038 56.287 -0.177 0.000 0.928 9 K CB -0.265 32.072 32.500 -0.272 0.000 0.716 9 K HN 0.659 nan 8.250 nan 0.000 0.446 10 H N -1.653 117.358 119.070 -0.099 0.000 2.622 10 H HA 0.174 4.697 4.556 -0.055 0.000 0.269 10 H C 0.151 175.131 175.328 -0.581 0.000 0.977 10 H CA 0.691 56.545 56.048 -0.323 0.000 1.179 10 H CB 0.345 30.003 29.762 -0.174 0.000 1.458 10 H HN 0.349 nan 8.280 nan 0.000 0.531 11 N N -0.484 118.109 118.700 -0.178 0.000 2.232 11 N HA 0.107 4.816 4.740 -0.053 0.000 0.240 11 N C 0.579 176.210 175.510 0.202 0.000 1.307 11 N CA 0.158 53.195 53.050 -0.021 0.000 0.859 11 N CB -0.013 38.500 38.487 0.045 0.000 1.260 11 N HN 0.145 nan 8.380 nan 0.000 0.501 12 G N 1.287 110.158 108.800 0.119 0.000 2.588 12 G HA2 0.330 4.259 3.960 -0.053 0.000 0.278 12 G HA3 0.330 4.259 3.960 -0.053 0.000 0.278 12 G C -1.482 173.096 174.900 -0.537 0.000 1.307 12 G CA -1.212 43.867 45.100 -0.036 0.000 1.016 12 G HN -0.101 nan 8.290 nan 0.000 0.503 13 P HA -0.219 nan 4.420 nan 0.000 0.219 13 P C 1.756 178.549 177.300 -0.846 0.000 1.158 13 P CA 1.917 63.956 63.100 -1.768 0.000 0.895 13 P CB 0.150 31.208 31.700 -1.070 0.000 0.792 14 E N -1.744 118.186 120.200 -0.450 0.000 2.472 14 E HA -0.201 4.117 4.350 -0.053 0.000 0.200 14 E C 1.316 177.803 176.600 -0.188 0.000 1.046 14 E CA 1.319 57.556 56.400 -0.271 0.000 0.871 14 E CB -1.182 28.351 29.700 -0.277 0.000 0.806 14 E HN 0.508 nan 8.360 nan 0.000 0.533 15 H N -1.440 117.600 119.070 -0.049 0.000 2.654 15 H HA 0.060 4.585 4.556 -0.051 0.000 0.264 15 H C 1.052 176.471 175.328 0.152 0.000 0.954 15 H CA 0.104 56.187 56.048 0.058 0.000 1.199 15 H CB 0.040 29.853 29.762 0.085 0.000 1.446 15 H HN 0.174 nan 8.280 nan 0.000 0.516 16 W N 1.941 123.314 121.300 0.123 0.000 2.325 16 W HA -0.178 4.451 4.660 -0.051 0.000 0.299 16 W C 2.474 179.056 176.519 0.106 0.000 1.215 16 W CA 1.504 58.919 57.345 0.116 0.000 1.244 16 W CB -1.347 28.132 29.460 0.032 0.000 1.140 16 W HN 0.573 nan 8.180 nan 0.000 0.523 17 H N -0.607 118.627 119.070 0.274 0.000 2.457 17 H HA -0.074 4.451 4.556 -0.052 0.000 0.297 17 H C 1.780 177.164 175.328 0.094 0.000 1.092 17 H CA 1.979 58.122 56.048 0.158 0.000 1.309 17 H CB -0.713 29.096 29.762 0.079 0.000 1.382 17 H HN 0.063 nan 8.280 nan 0.000 0.535 18 K N -0.052 120.029 120.400 -0.531 0.000 2.148 18 K HA -0.092 4.197 4.320 -0.053 0.000 0.204 18 K C 1.131 177.602 176.600 -0.216 0.000 1.050 18 K CA 1.376 57.451 56.287 -0.353 0.000 0.942 18 K CB 0.210 32.510 32.500 -0.334 0.000 0.724 18 K HN 0.439 nan 8.250 nan 0.000 0.446 19 D N -0.873 119.382 120.400 -0.241 0.000 2.355 19 D HA 0.053 4.661 4.640 -0.053 0.000 0.206 19 D C -0.394 175.333 176.300 -0.955 0.000 1.010 19 D CA 0.634 54.291 54.000 -0.573 0.000 0.875 19 D CB 0.550 40.948 40.800 -0.669 0.000 0.966 19 D HN 0.024 nan 8.370 nan 0.000 0.512 20 F N 0.031 119.953 119.950 -0.046 0.000 2.824 20 F HA 0.305 4.799 4.527 -0.054 0.000 0.375 20 F C -1.938 173.875 175.800 0.023 0.000 1.190 20 F CA -1.882 56.092 58.000 -0.043 0.000 1.180 20 F CB 1.938 40.869 39.000 -0.115 0.000 1.477 20 F HN -0.265 nan 8.300 nan 0.000 0.542 21 P HA -0.207 nan 4.420 nan 0.000 0.218 21 P C 1.947 179.323 177.300 0.125 0.000 1.146 21 P CA 1.030 64.201 63.100 0.118 0.000 0.813 21 P CB 0.338 32.075 31.700 0.060 0.000 0.778 22 I N -0.340 120.305 120.570 0.125 0.000 2.850 22 I HA -0.168 3.970 4.170 -0.053 0.000 0.266 22 I C 1.871 178.054 176.117 0.109 0.000 1.257 22 I CA 0.519 61.879 61.300 0.099 0.000 1.465 22 I CB -0.993 37.056 38.000 0.082 0.000 1.091 22 I HN -0.147 nan 8.210 nan 0.000 0.467 23 A N -0.185 122.728 122.820 0.155 0.000 2.024 23 A HA -0.207 4.081 4.320 -0.053 0.000 0.220 23 A C 2.073 179.721 177.584 0.106 0.000 1.164 23 A CA 1.507 53.642 52.037 0.163 0.000 0.643 23 A CB -0.498 18.656 19.000 0.257 0.000 0.806 23 A HN 0.502 nan 8.150 nan 0.000 0.451 24 K N -0.042 120.409 120.400 0.085 0.000 2.493 24 K HA 0.223 4.512 4.320 -0.053 0.000 0.207 24 K C 0.890 177.512 176.600 0.036 0.000 1.033 24 K CA 0.085 56.394 56.287 0.036 0.000 1.161 24 K CB 0.463 32.966 32.500 0.005 0.000 0.873 24 K HN 0.400 nan 8.250 nan 0.000 0.491 25 G N 0.933 109.764 108.800 0.052 0.000 2.611 25 G HA2 -0.040 3.888 3.960 -0.053 0.000 0.273 25 G HA3 -0.040 3.888 3.960 -0.053 0.000 0.273 25 G C 0.600 175.527 174.900 0.045 0.000 1.305 25 G CA -0.339 44.790 45.100 0.048 0.000 1.010 25 G HN 0.091 nan 8.290 nan 0.000 0.509 26 E N -0.526 119.703 120.200 0.047 0.000 2.371 26 E HA -0.036 4.283 4.350 -0.053 0.000 0.194 26 E C 1.363 178.005 176.600 0.070 0.000 1.012 26 E CA 0.455 56.885 56.400 0.049 0.000 0.860 26 E CB 0.214 29.940 29.700 0.043 0.000 0.811 26 E HN 0.651 nan 8.360 nan 0.000 0.502 27 R N 0.712 121.265 120.500 0.089 0.000 2.782 27 R HA 0.270 4.579 4.340 -0.053 0.000 0.293 27 R C -0.160 176.236 176.300 0.161 0.000 1.333 27 R CA -0.401 55.779 56.100 0.133 0.000 1.479 27 R CB 0.410 30.794 30.300 0.139 0.000 1.306 27 R HN -0.231 nan 8.270 nan 0.000 0.654 28 Q N 0.865 120.746 119.800 0.135 0.000 2.260 28 Q HA 0.416 4.725 4.340 -0.053 0.000 0.242 28 Q C -0.453 175.641 176.000 0.156 0.000 0.932 28 Q CA -0.257 55.627 55.803 0.136 0.000 0.891 28 Q CB 2.165 30.956 28.738 0.089 0.000 1.222 28 Q HN 0.387 nan 8.270 nan 0.000 0.453 29 S N 1.799 117.588 115.700 0.148 0.000 2.599 29 S HA 0.663 5.101 4.470 -0.053 0.000 0.294 29 S C -2.362 172.212 174.600 -0.045 0.000 1.094 29 S CA -1.117 57.113 58.200 0.050 0.000 0.931 29 S CB 2.109 65.344 63.200 0.059 0.000 1.093 29 S HN 0.452 nan 8.310 nan 0.000 0.488 30 P HA 0.518 nan 4.420 nan 0.000 0.293 30 P C -0.970 176.144 177.300 -0.310 0.000 1.304 30 P CA -0.420 62.327 63.100 -0.588 0.000 0.767 30 P CB 0.591 31.742 31.700 -0.914 0.000 1.247 31 V N -4.469 115.259 119.914 -0.309 0.000 3.181 31 V HA 0.572 4.660 4.120 -0.053 0.000 0.308 31 V C -0.968 175.040 176.094 -0.143 0.000 1.214 31 V CA -1.074 61.094 62.300 -0.220 0.000 1.053 31 V CB 1.485 33.083 31.823 -0.376 0.000 1.069 31 V HN 0.443 nan 8.190 nan 0.000 0.441 32 D N 0.742 121.058 120.400 -0.141 0.000 2.225 32 D HA 0.470 5.078 4.640 -0.053 0.000 0.248 32 D C -0.389 175.803 176.300 -0.181 0.000 1.096 32 D CA -0.253 53.677 54.000 -0.118 0.000 0.863 32 D CB 1.054 41.795 40.800 -0.098 0.000 1.156 32 D HN 0.658 nan 8.370 nan 0.000 0.450 33 I N 3.338 123.776 120.570 -0.220 0.000 2.291 33 I HA 0.115 4.253 4.170 -0.053 0.000 0.292 33 I C -0.011 175.911 176.117 -0.325 0.000 1.064 33 I CA -0.510 60.569 61.300 -0.369 0.000 1.269 33 I CB 0.852 38.466 38.000 -0.644 0.000 1.418 33 I HN 0.368 nan 8.210 nan 0.000 0.485 34 D N 5.165 125.426 120.400 -0.232 0.000 2.393 34 D HA 0.029 4.637 4.640 -0.053 0.000 0.232 34 D C 1.503 177.711 176.300 -0.153 0.000 1.192 34 D CA -0.250 53.669 54.000 -0.135 0.000 0.882 34 D CB 1.061 41.822 40.800 -0.065 0.000 1.038 34 D HN 0.644 nan 8.370 nan 0.000 0.499 35 T N 1.025 115.465 114.554 -0.190 0.000 2.929 35 T HA -0.196 4.122 4.350 -0.053 0.000 0.271 35 T C 1.419 175.992 174.700 -0.212 0.000 1.085 35 T CA 1.058 63.056 62.100 -0.171 0.000 1.125 35 T CB -0.253 68.540 68.868 -0.124 0.000 0.874 35 T HN 0.474 nan 8.240 nan 0.000 0.494 36 H N 1.330 120.413 119.070 0.022 0.000 2.482 36 H HA 0.118 4.642 4.556 -0.053 0.000 0.286 36 H C 2.466 177.802 175.328 0.012 0.000 1.017 36 H CA 1.720 57.782 56.048 0.023 0.000 1.322 36 H CB -0.021 29.749 29.762 0.013 0.000 1.426 36 H HN 0.682 nan 8.280 nan 0.000 0.546 37 T N -1.983 112.619 114.554 0.081 0.000 3.069 37 T HA 0.446 4.765 4.350 -0.053 0.000 0.252 37 T C 0.988 175.701 174.700 0.021 0.000 1.053 37 T CA -0.032 62.096 62.100 0.046 0.000 0.964 37 T CB 0.046 68.931 68.868 0.029 0.000 1.005 37 T HN 0.249 nan 8.240 nan 0.000 0.532 38 A N 1.899 124.726 122.820 0.011 0.000 2.440 38 A HA 0.508 4.797 4.320 -0.053 0.000 0.251 38 A C 0.420 178.027 177.584 0.039 0.000 1.089 38 A CA -0.408 51.645 52.037 0.027 0.000 0.779 38 A CB 0.273 19.311 19.000 0.063 0.000 1.022 38 A HN 0.170 nan 8.150 nan 0.000 0.492 39 K N 2.247 122.668 120.400 0.036 0.000 2.253 39 K HA 0.177 4.466 4.320 -0.053 0.000 0.277 39 K C -1.044 175.556 176.600 -0.001 0.000 1.053 39 K CA -0.396 55.906 56.287 0.025 0.000 0.892 39 K CB 0.489 32.996 32.500 0.011 0.000 1.102 39 K HN 0.650 nan 8.250 nan 0.000 0.469 40 Y N 3.304 123.546 120.300 -0.097 0.000 2.544 40 Y HA 0.039 4.558 4.550 -0.053 0.000 0.330 40 Y C -0.248 175.597 175.900 -0.092 0.000 1.136 40 Y CA -0.047 57.962 58.100 -0.151 0.000 1.417 40 Y CB 0.452 38.820 38.460 -0.154 0.000 1.229 40 Y HN 0.466 nan 8.280 nan 0.000 0.532 41 D N 9.051 128.951 120.400 -0.832 0.000 2.440 41 D HA 0.262 4.870 4.640 -0.053 0.000 0.239 41 D C -2.023 173.777 176.300 -0.833 0.000 1.084 41 D CA -2.477 51.142 54.000 -0.635 0.000 0.843 41 D CB 1.935 42.562 40.800 -0.288 0.000 1.097 41 D HN 0.406 nan 8.370 nan 0.000 0.531 42 P HA -0.066 nan 4.420 nan 0.000 0.223 42 P C 0.857 178.052 177.300 -0.175 0.000 1.151 42 P CA 0.428 63.313 63.100 -0.359 0.000 0.787 42 P CB 0.491 32.116 31.700 -0.125 0.000 0.788 43 S N 0.021 115.626 115.700 -0.160 0.000 2.453 43 S HA 0.029 4.467 4.470 -0.053 0.000 0.231 43 S C 1.142 175.707 174.600 -0.058 0.000 1.005 43 S CA 0.162 58.313 58.200 -0.081 0.000 0.949 43 S CB -0.674 62.489 63.200 -0.062 0.000 0.774 43 S HN 0.166 nan 8.310 nan 0.000 0.510 44 L N 2.748 123.921 121.223 -0.085 0.000 2.513 44 L HA 0.083 4.391 4.340 -0.053 0.000 0.272 44 L C 0.390 177.274 176.870 0.024 0.000 1.187 44 L CA 0.115 54.950 54.840 -0.009 0.000 0.895 44 L CB 0.237 42.282 42.059 -0.024 0.000 1.147 44 L HN 0.115 nan 8.230 nan 0.000 0.483 45 K N 4.297 124.733 120.400 0.059 0.000 2.107 45 K HA 0.397 4.685 4.320 -0.053 0.000 0.251 45 K C -2.288 174.377 176.600 0.108 0.000 1.012 45 K CA -1.679 54.641 56.287 0.054 0.000 0.920 45 K CB 0.177 32.693 32.500 0.027 0.000 1.033 45 K HN 0.278 nan 8.250 nan 0.000 0.478 46 P HA 0.071 nan 4.420 nan 0.000 0.272 46 P C -0.597 176.731 177.300 0.048 0.000 1.230 46 P CA -0.210 62.950 63.100 0.099 0.000 0.788 46 P CB 0.486 32.211 31.700 0.042 0.000 0.949 47 L N 1.009 122.247 121.223 0.024 0.000 2.417 47 L HA 0.262 4.570 4.340 -0.053 0.000 0.268 47 L C 0.765 177.561 176.870 -0.123 0.000 1.158 47 L CA 0.275 55.039 54.840 -0.125 0.000 0.819 47 L CB 0.649 42.579 42.059 -0.216 0.000 1.112 47 L HN 0.346 nan 8.230 nan 0.000 0.458 48 S N 2.091 117.694 115.700 -0.161 0.000 2.669 48 S HA 0.490 4.929 4.470 -0.053 0.000 0.315 48 S C -0.775 173.692 174.600 -0.222 0.000 1.106 48 S CA -0.617 57.492 58.200 -0.153 0.000 1.107 48 S CB 0.846 63.980 63.200 -0.111 0.000 0.990 48 S HN 0.266 nan 8.310 nan 0.000 0.471 49 V N 5.084 124.834 119.914 -0.274 0.000 2.328 49 V HA 0.448 4.537 4.120 -0.053 0.000 0.278 49 V C -0.146 175.713 176.094 -0.392 0.000 1.021 49 V CA -0.592 61.434 62.300 -0.457 0.000 0.838 49 V CB 1.315 32.785 31.823 -0.588 0.000 0.999 49 V HN 0.854 nan 8.190 nan 0.000 0.447 50 S N 5.194 120.720 115.700 -0.291 0.000 2.505 50 S HA 0.459 4.897 4.470 -0.053 0.000 0.280 50 S C -0.293 174.347 174.600 0.067 0.000 1.197 50 S CA -0.386 57.749 58.200 -0.109 0.000 1.138 50 S CB 0.149 63.322 63.200 -0.045 0.000 1.010 50 S HN 0.646 nan 8.310 nan 0.000 0.480 51 Y N 1.720 121.998 120.300 -0.038 0.000 2.584 51 Y HA 0.138 4.658 4.550 -0.050 0.000 0.254 51 Y C 1.775 177.661 175.900 -0.023 0.000 1.177 51 Y CA -1.515 56.562 58.100 -0.039 0.000 1.216 51 Y CB -0.182 38.246 38.460 -0.053 0.000 1.172 51 Y HN 0.619 nan 8.280 nan 0.000 0.529 52 D N -0.873 119.600 120.400 0.122 0.000 2.269 52 D HA -0.133 4.475 4.640 -0.053 0.000 0.208 52 D C 0.815 177.151 176.300 0.061 0.000 0.963 52 D CA 0.937 54.978 54.000 0.070 0.000 0.864 52 D CB 0.262 41.083 40.800 0.035 0.000 0.936 52 D HN 0.222 nan 8.370 nan 0.000 0.505 53 Q N 0.323 120.164 119.800 0.069 0.000 2.198 53 Q HA 0.323 4.631 4.340 -0.053 0.000 0.209 53 Q C 0.235 176.281 176.000 0.077 0.000 0.848 53 Q CA -0.232 55.607 55.803 0.060 0.000 0.974 53 Q CB 0.980 29.747 28.738 0.049 0.000 1.115 53 Q HN 0.332 nan 8.270 nan 0.000 0.494 54 A N 1.189 124.061 122.820 0.087 0.000 2.540 54 A HA 0.216 4.504 4.320 -0.053 0.000 0.239 54 A C 0.050 177.754 177.584 0.199 0.000 1.061 54 A CA 0.592 52.697 52.037 0.114 0.000 0.758 54 A CB 0.186 19.200 19.000 0.024 0.000 0.991 54 A HN 0.098 nan 8.150 nan 0.000 0.502 55 T N 2.585 117.307 114.554 0.281 0.000 2.934 55 T HA 0.445 4.763 4.350 -0.053 0.000 0.328 55 T C 0.149 174.967 174.700 0.197 0.000 1.068 55 T CA -0.089 62.134 62.100 0.204 0.000 1.018 55 T CB 0.514 69.455 68.868 0.123 0.000 1.009 55 T HN 0.924 nan 8.240 nan 0.000 0.471 56 S N 3.037 118.749 115.700 0.021 0.000 2.584 56 S HA 0.575 5.014 4.470 -0.053 0.000 0.273 56 S C 0.751 175.228 174.600 -0.205 0.000 1.311 56 S CA -0.823 57.118 58.200 -0.431 0.000 1.034 56 S CB 0.973 63.879 63.200 -0.489 0.000 0.939 56 S HN 0.578 nan 8.310 nan 0.000 0.513 57 L N 0.426 121.520 121.223 -0.216 0.000 2.663 57 L HA 0.503 4.812 4.340 -0.053 0.000 0.218 57 L C 1.091 177.933 176.870 -0.046 0.000 1.043 57 L CA -0.086 54.699 54.840 -0.091 0.000 0.876 57 L CB 0.189 42.211 42.059 -0.061 0.000 1.263 57 L HN 0.709 nan 8.230 nan 0.000 0.486 58 R N 0.097 120.557 120.500 -0.067 0.000 2.710 58 R HA 0.564 4.872 4.340 -0.053 0.000 0.270 58 R C -2.063 174.175 176.300 -0.104 0.000 1.021 58 R CA -0.595 55.484 56.100 -0.035 0.000 0.889 58 R CB 2.828 33.096 30.300 -0.055 0.000 1.243 58 R HN -0.006 nan 8.270 nan 0.000 0.464 59 I N 3.828 124.310 120.570 -0.147 0.000 2.509 59 I HA 0.501 4.639 4.170 -0.053 0.000 0.293 59 I C -1.760 174.250 176.117 -0.179 0.000 1.020 59 I CA -1.068 60.068 61.300 -0.275 0.000 1.088 59 I CB 1.728 39.370 38.000 -0.598 0.000 1.267 59 I HN 0.624 nan 8.210 nan 0.000 0.430 60 L N 7.745 128.894 121.223 -0.123 0.000 2.422 60 L HA 0.560 4.868 4.340 -0.053 0.000 0.264 60 L C -1.491 175.354 176.870 -0.041 0.000 0.984 60 L CA -0.335 54.453 54.840 -0.086 0.000 0.819 60 L CB 1.874 43.886 42.059 -0.079 0.000 1.330 60 L HN 0.610 nan 8.230 nan 0.000 0.410 61 N N 2.496 121.163 118.700 -0.055 0.000 2.439 61 N HA 0.183 4.891 4.740 -0.053 0.000 0.249 61 N C -0.302 175.164 175.510 -0.073 0.000 1.003 61 N CA -0.223 52.809 53.050 -0.031 0.000 0.942 61 N CB 0.766 39.225 38.487 -0.045 0.000 1.115 61 N HN 0.840 nan 8.380 nan 0.000 0.505 62 N N 2.979 121.598 118.700 -0.136 0.000 2.270 62 N HA 0.168 4.876 4.740 -0.053 0.000 0.198 62 N C 1.094 176.469 175.510 -0.226 0.000 1.117 62 N CA 0.336 53.257 53.050 -0.216 0.000 0.845 62 N CB 0.255 38.541 38.487 -0.335 0.000 0.980 62 N HN 0.640 nan 8.380 nan 0.000 0.486 63 G N 0.655 109.387 108.800 -0.113 0.000 2.268 63 G HA2 -0.337 3.592 3.960 -0.053 0.000 0.240 63 G HA3 -0.337 3.592 3.960 -0.053 0.000 0.240 63 G C 0.716 175.733 174.900 0.196 0.000 1.010 63 G CA 0.481 45.584 45.100 0.005 0.000 0.618 63 G HN 0.723 nan 8.290 nan 0.000 0.516 64 H N -0.147 119.034 119.070 0.186 0.000 3.170 64 H HA 0.523 5.064 4.556 -0.024 0.000 0.264 64 H C 0.922 176.407 175.328 0.262 0.000 1.113 64 H CA 0.897 57.150 56.048 0.342 0.000 1.194 64 H CB 1.050 30.972 29.762 0.268 0.000 1.553 64 H HN 1.448 nan 8.280 nan 0.000 0.538 65 G N 1.281 110.108 108.800 0.045 0.000 2.325 65 G HA2 0.332 4.260 3.960 -0.053 0.000 0.295 65 G HA3 0.332 4.260 3.960 -0.053 0.000 0.295 65 G C -1.983 172.985 174.900 0.113 0.000 1.274 65 G CA -0.589 44.561 45.100 0.083 0.000 0.857 65 G HN 0.248 nan 8.290 nan 0.000 0.499 66 F N -0.372 119.619 119.950 0.068 0.000 2.551 66 F HA 0.842 5.325 4.527 -0.073 0.000 0.316 66 F C -0.828 174.956 175.800 -0.028 0.000 1.089 66 F CA -1.499 56.473 58.000 -0.047 0.000 0.915 66 F CB 1.915 40.845 39.000 -0.117 0.000 1.186 66 F HN 0.291 nan 8.300 nan 0.000 0.456 67 N N 1.754 120.473 118.700 0.031 0.000 2.314 67 N HA 0.524 5.232 4.740 -0.053 0.000 0.304 67 N C -1.480 173.922 175.510 -0.180 0.000 1.073 67 N CA -0.657 52.345 53.050 -0.080 0.000 0.822 67 N CB 2.676 41.125 38.487 -0.063 0.000 1.280 67 N HN 0.534 nan 8.380 nan 0.000 0.489 68 V N 1.921 121.580 119.914 -0.425 0.000 2.350 68 V HA 0.266 4.354 4.120 -0.053 0.000 0.276 68 V C 0.142 175.977 176.094 -0.431 0.000 1.028 68 V CA -0.574 61.377 62.300 -0.582 0.000 0.860 68 V CB 0.911 32.067 31.823 -1.112 0.000 0.990 68 V HN 0.552 nan 8.190 nan 0.000 0.453 69 E N 4.068 124.066 120.200 -0.336 0.000 2.222 69 E HA 0.660 4.978 4.350 -0.053 0.000 0.272 69 E C -1.361 175.018 176.600 -0.369 0.000 0.982 69 E CA -0.377 55.908 56.400 -0.191 0.000 0.842 69 E CB 1.816 31.452 29.700 -0.108 0.000 1.144 69 E HN 0.491 nan 8.360 nan 0.000 0.397 70 F N 0.347 120.290 119.950 -0.013 0.000 2.579 70 F HA 0.187 4.684 4.527 -0.051 0.000 0.324 70 F C 0.045 175.867 175.800 0.038 0.000 1.058 70 F CA -1.118 56.894 58.000 0.020 0.000 0.944 70 F CB 1.437 40.442 39.000 0.009 0.000 1.245 70 F HN 0.322 nan 8.300 nan 0.000 0.477 71 D N 1.522 122.054 120.400 0.221 0.000 2.344 71 D HA 0.080 4.688 4.640 -0.053 0.000 0.253 71 D C -0.149 176.263 176.300 0.187 0.000 1.255 71 D CA -0.115 53.981 54.000 0.160 0.000 0.894 71 D CB 0.305 41.175 40.800 0.117 0.000 1.067 71 D HN 0.487 nan 8.370 nan 0.000 0.492 72 D N 1.322 121.849 120.400 0.212 0.000 2.615 72 D HA -0.030 4.579 4.640 -0.053 0.000 0.236 72 D C 0.639 177.099 176.300 0.267 0.000 1.233 72 D CA -0.260 53.888 54.000 0.248 0.000 0.829 72 D CB -0.309 40.744 40.800 0.421 0.000 1.024 72 D HN 0.197 nan 8.370 nan 0.000 0.490 73 S N -1.350 114.460 115.700 0.183 0.000 2.558 73 S HA 0.092 4.531 4.470 -0.053 0.000 0.217 73 S C 0.685 175.358 174.600 0.121 0.000 0.975 73 S CA -0.088 58.210 58.200 0.163 0.000 0.912 73 S CB 0.134 63.404 63.200 0.116 0.000 0.776 73 S HN 0.282 nan 8.310 nan 0.000 0.526 74 Q N -0.164 119.691 119.800 0.091 0.000 2.590 74 Q HA 0.310 4.618 4.340 -0.053 0.000 0.295 74 Q C -1.842 174.167 176.000 0.016 0.000 0.973 74 Q CA -0.873 54.960 55.803 0.049 0.000 0.768 74 Q CB 1.221 29.986 28.738 0.046 0.000 1.479 74 Q HN 0.018 nan 8.270 nan 0.000 0.419 75 D N 1.492 121.887 120.400 -0.008 0.000 2.745 75 D HA 0.050 4.658 4.640 -0.053 0.000 0.229 75 D C 0.298 176.599 176.300 0.001 0.000 1.088 75 D CA 0.573 54.555 54.000 -0.029 0.000 1.054 75 D CB 0.273 41.050 40.800 -0.038 0.000 1.132 75 D HN 0.263 nan 8.370 nan 0.000 0.464 76 K N 0.123 120.535 120.400 0.020 0.000 2.099 76 K HA 0.162 4.451 4.320 -0.053 0.000 0.203 76 K C 0.704 177.339 176.600 0.058 0.000 1.047 76 K CA 0.492 56.804 56.287 0.042 0.000 0.963 76 K CB 0.496 33.032 32.500 0.061 0.000 0.759 76 K HN 0.109 nan 8.250 nan 0.000 0.451 77 A N 1.800 124.651 122.820 0.051 0.000 2.323 77 A HA 0.475 4.763 4.320 -0.053 0.000 0.305 77 A C -0.534 177.146 177.584 0.160 0.000 1.275 77 A CA -0.683 51.425 52.037 0.119 0.000 0.804 77 A CB 0.663 19.596 19.000 -0.112 0.000 1.152 77 A HN 0.045 nan 8.150 nan 0.000 0.487 78 V N 0.679 120.704 119.914 0.185 0.000 3.074 78 V HA 0.929 5.018 4.120 -0.053 0.000 0.314 78 V C -0.997 175.127 176.094 0.051 0.000 1.117 78 V CA -1.027 61.343 62.300 0.117 0.000 1.014 78 V CB 1.739 33.567 31.823 0.008 0.000 1.057 78 V HN 1.043 nan 8.190 nan 0.000 0.438 79 L N 2.769 123.971 121.223 -0.034 0.000 2.386 79 L HA 0.906 5.214 4.340 -0.053 0.000 0.271 79 L C -0.448 176.343 176.870 -0.133 0.000 0.993 79 L CA -0.032 54.674 54.840 -0.223 0.000 0.819 79 L CB 1.651 43.351 42.059 -0.598 0.000 1.294 79 L HN 1.103 nan 8.230 nan 0.000 0.414 80 K N 2.995 123.304 120.400 -0.151 0.000 2.507 80 K HA 0.932 5.220 4.320 -0.053 0.000 0.284 80 K C -0.226 176.300 176.600 -0.123 0.000 1.038 80 K CA -0.653 55.583 56.287 -0.086 0.000 0.903 80 K CB 1.059 33.536 32.500 -0.039 0.000 1.531 80 K HN 1.069 nan 8.250 nan 0.000 0.430 81 G N -0.617 108.134 108.800 -0.082 0.000 2.632 81 G HA2 0.201 4.130 3.960 -0.053 0.000 0.224 81 G HA3 0.201 4.130 3.960 -0.053 0.000 0.224 81 G C 0.541 175.380 174.900 -0.100 0.000 1.341 81 G CA 0.282 45.337 45.100 -0.074 0.000 0.880 81 G HN 1.801 nan 8.290 nan 0.000 0.566 82 G N -0.852 107.916 108.800 -0.053 0.000 2.583 82 G HA2 -0.024 3.905 3.960 -0.053 0.000 0.292 82 G HA3 -0.024 3.905 3.960 -0.053 0.000 0.292 82 G C -0.471 174.436 174.900 0.011 0.000 1.203 82 G CA 1.501 46.590 45.100 -0.017 0.000 0.987 82 G HN 1.632 nan 8.290 nan 0.000 0.554 83 P HA 0.298 nan 4.420 nan 0.000 0.262 83 P C 0.480 177.758 177.300 -0.037 0.000 1.304 83 P CA 0.155 63.257 63.100 0.004 0.000 0.859 83 P CB 0.005 31.727 31.700 0.038 0.000 1.310 84 L N 0.302 121.477 121.223 -0.080 0.000 2.334 84 L HA 0.422 4.731 4.340 -0.053 0.000 0.277 84 L C 0.340 177.233 176.870 0.038 0.000 1.075 84 L CA -0.388 54.422 54.840 -0.049 0.000 0.804 84 L CB 0.765 42.719 42.059 -0.175 0.000 1.174 84 L HN -0.242 nan 8.230 nan 0.000 0.438 85 D N 2.229 122.695 120.400 0.109 0.000 2.381 85 D HA 0.563 5.171 4.640 -0.053 0.000 0.235 85 D C 0.291 176.652 176.300 0.102 0.000 1.068 85 D CA 0.440 54.485 54.000 0.076 0.000 0.832 85 D CB 2.039 42.870 40.800 0.051 0.000 1.101 85 D HN 0.765 nan 8.370 nan 0.000 0.515 86 G N 1.891 110.718 108.800 0.045 0.000 2.566 86 G HA2 -0.137 3.792 3.960 -0.053 0.000 0.599 86 G HA3 -0.137 3.792 3.960 -0.053 0.000 0.599 86 G C -0.553 174.353 174.900 0.011 0.000 1.292 86 G CA -0.923 44.163 45.100 -0.024 0.000 0.922 86 G HN 0.393 nan 8.290 nan 0.000 0.514 87 T N 0.630 115.113 114.554 -0.118 0.000 2.829 87 T HA 0.635 4.953 4.350 -0.053 0.000 0.282 87 T C -1.073 173.476 174.700 -0.251 0.000 0.990 87 T CA 0.070 62.114 62.100 -0.094 0.000 1.028 87 T CB 1.200 69.994 68.868 -0.123 0.000 0.951 87 T HN 0.495 nan 8.240 nan 0.000 0.460 88 Y N 1.673 121.876 120.300 -0.162 0.000 2.331 88 Y HA 0.441 4.959 4.550 -0.054 0.000 0.334 88 Y C 0.726 176.531 175.900 -0.159 0.000 0.960 88 Y CA -1.028 56.972 58.100 -0.166 0.000 1.130 88 Y CB 1.240 39.628 38.460 -0.120 0.000 1.164 88 Y HN 0.353 nan 8.280 nan 0.000 0.458 89 R N 2.597 122.916 120.500 -0.301 0.000 2.357 89 R HA 0.358 4.666 4.340 -0.053 0.000 0.296 89 R C -0.871 175.348 176.300 -0.135 0.000 1.052 89 R CA -1.083 54.835 56.100 -0.304 0.000 0.988 89 R CB 1.120 31.012 30.300 -0.679 0.000 1.025 89 R HN 0.537 nan 8.270 nan 0.000 0.469 90 L N 4.259 125.449 121.223 -0.055 0.000 2.410 90 L HA 0.086 4.395 4.340 -0.053 0.000 0.273 90 L C 0.581 177.395 176.870 -0.093 0.000 1.144 90 L CA 0.813 55.474 54.840 -0.298 0.000 0.863 90 L CB 0.530 42.277 42.059 -0.520 0.000 1.140 90 L HN 0.787 nan 8.230 nan 0.000 0.463 91 I N 2.560 123.141 120.570 0.020 0.000 3.445 91 I HA 0.179 4.318 4.170 -0.053 0.000 0.288 91 I C -0.332 175.895 176.117 0.184 0.000 1.198 91 I CA 0.082 61.494 61.300 0.185 0.000 1.417 91 I CB 0.263 38.425 38.000 0.271 0.000 1.205 91 I HN 0.901 nan 8.210 nan 0.000 0.448 92 Q N 0.346 120.226 119.800 0.134 0.000 2.776 92 Q HA 0.360 4.668 4.340 -0.053 0.000 0.289 92 Q C -1.282 174.833 176.000 0.192 0.000 0.912 92 Q CA -0.814 55.108 55.803 0.199 0.000 0.789 92 Q CB 1.115 29.893 28.738 0.067 0.000 1.498 92 Q HN 0.152 nan 8.270 nan 0.000 0.408 93 F N -1.069 118.971 119.950 0.150 0.000 2.588 93 F HA 0.939 5.439 4.527 -0.046 0.000 0.314 93 F C -0.809 174.937 175.800 -0.089 0.000 1.069 93 F CA -0.595 57.377 58.000 -0.047 0.000 0.931 93 F CB 1.961 40.905 39.000 -0.094 0.000 1.260 93 F HN 0.871 nan 8.300 nan 0.000 0.465 94 H N -0.468 118.642 119.070 0.067 0.000 2.960 94 H HA 0.631 5.159 4.556 -0.048 0.000 0.323 94 H C -2.282 172.851 175.328 -0.325 0.000 1.326 94 H CA -1.111 54.824 56.048 -0.188 0.000 1.124 94 H CB 1.799 31.483 29.762 -0.130 0.000 1.853 94 H HN 0.664 nan 8.280 nan 0.000 0.536 95 F N -0.184 119.696 119.950 -0.117 0.000 2.611 95 F HA 0.487 4.978 4.527 -0.060 0.000 0.324 95 F C 0.126 175.947 175.800 0.035 0.000 1.061 95 F CA -0.677 57.352 58.000 0.048 0.000 0.954 95 F CB 1.928 41.035 39.000 0.179 0.000 1.301 95 F HN 0.421 nan 8.300 nan 0.000 0.482 96 H N 0.145 119.562 119.070 0.579 0.000 2.667 96 H HA 0.340 4.868 4.556 -0.047 0.000 0.353 96 H C -1.488 174.189 175.328 0.582 0.000 1.072 96 H CA -0.917 55.356 56.048 0.376 0.000 1.214 96 H CB 2.069 31.995 29.762 0.273 0.000 1.600 96 H HN 0.825 nan 8.280 nan 0.000 0.527 97 W N 1.714 123.257 121.300 0.405 0.000 3.038 97 W HA 0.711 5.329 4.660 -0.071 0.000 0.347 97 W C -0.778 175.960 176.519 0.365 0.000 1.219 97 W CA -1.316 56.236 57.345 0.346 0.000 1.142 97 W CB 0.578 30.262 29.460 0.373 0.000 1.484 97 W HN 0.681 nan 8.180 nan 0.000 0.586 98 G N -0.312 108.790 108.800 0.503 0.000 2.667 98 G HA2 0.430 4.358 3.960 -0.053 0.000 0.310 98 G HA3 0.430 4.358 3.960 -0.053 0.000 0.310 98 G C 0.150 175.291 174.900 0.402 0.000 1.259 98 G CA -0.446 44.903 45.100 0.415 0.000 1.019 98 G HN 0.885 nan 8.290 nan 0.000 0.496 99 S N -1.451 114.437 115.700 0.314 0.000 2.501 99 S HA 0.284 4.722 4.470 -0.053 0.000 0.220 99 S C 0.627 175.338 174.600 0.186 0.000 0.997 99 S CA 0.095 58.443 58.200 0.246 0.000 0.919 99 S CB -0.257 63.064 63.200 0.203 0.000 0.778 99 S HN 0.295 nan 8.310 nan 0.000 0.523 100 L N 0.825 122.151 121.223 0.172 0.000 2.371 100 L HA 0.491 4.799 4.340 -0.053 0.000 0.262 100 L C -0.066 176.859 176.870 0.091 0.000 1.006 100 L CA -0.873 54.034 54.840 0.112 0.000 0.818 100 L CB 1.631 43.745 42.059 0.093 0.000 1.354 100 L HN -0.195 nan 8.230 nan 0.000 0.415 101 D N 1.379 121.813 120.400 0.056 0.000 2.263 101 D HA -0.092 4.517 4.640 -0.053 0.000 0.208 101 D C 1.702 178.006 176.300 0.007 0.000 0.971 101 D CA 1.280 55.301 54.000 0.035 0.000 0.867 101 D CB 0.123 40.933 40.800 0.016 0.000 0.929 101 D HN 0.803 nan 8.370 nan 0.000 0.492 102 G N -0.250 108.547 108.800 -0.005 0.000 2.985 102 G HA2 0.009 3.937 3.960 -0.053 0.000 0.209 102 G HA3 0.009 3.937 3.960 -0.053 0.000 0.209 102 G C 0.394 175.241 174.900 -0.088 0.000 1.165 102 G CA -0.055 45.015 45.100 -0.049 0.000 0.776 102 G HN 0.361 nan 8.290 nan 0.000 0.541 103 Q N -3.310 116.444 119.800 -0.076 0.000 2.534 103 Q HA 0.620 4.928 4.340 -0.053 0.000 0.290 103 Q C 0.087 175.959 176.000 -0.213 0.000 0.991 103 Q CA -0.545 55.124 55.803 -0.224 0.000 0.783 103 Q CB 1.593 30.232 28.738 -0.165 0.000 1.470 103 Q HN 0.334 nan 8.270 nan 0.000 0.406 104 G N 0.570 109.026 108.800 -0.574 0.000 3.505 104 G HA2 -0.156 3.773 3.960 -0.053 0.000 0.210 104 G HA3 -0.156 3.773 3.960 -0.053 0.000 0.210 104 G C 0.063 174.854 174.900 -0.182 0.000 1.047 104 G CA 0.077 45.010 45.100 -0.279 0.000 0.884 104 G HN 1.123 nan 8.290 nan 0.000 0.434 105 S N 0.554 116.189 115.700 -0.108 0.000 2.603 105 S HA 0.588 5.026 4.470 -0.053 0.000 0.268 105 S C 0.844 175.460 174.600 0.026 0.000 1.317 105 S CA 0.600 58.886 58.200 0.143 0.000 1.012 105 S CB 2.037 65.476 63.200 0.398 0.000 0.926 105 S HN 0.370 nan 8.310 nan 0.000 0.539 106 E N 0.711 121.019 120.200 0.180 0.000 2.079 106 E HA 0.034 4.352 4.350 -0.053 0.000 0.191 106 E C -0.060 176.538 176.600 -0.004 0.000 0.961 106 E CA 0.553 57.005 56.400 0.087 0.000 0.823 106 E CB -0.172 29.529 29.700 0.003 0.000 0.789 106 E HN 0.770 nan 8.360 nan 0.000 0.459 107 H N 0.485 119.674 119.070 0.198 0.000 2.547 107 H HA 0.178 4.702 4.556 -0.053 0.000 0.362 107 H C 0.035 175.509 175.328 0.244 0.000 1.181 107 H CA 0.371 56.531 56.048 0.188 0.000 1.376 107 H CB 1.082 30.994 29.762 0.251 0.000 1.488 107 H HN 0.015 nan 8.280 nan 0.000 0.583 108 T N -1.174 113.494 114.554 0.191 0.000 2.906 108 T HA 0.600 4.918 4.350 -0.053 0.000 0.295 108 T C -1.002 173.664 174.700 -0.057 0.000 1.061 108 T CA -1.007 61.100 62.100 0.010 0.000 1.000 108 T CB 1.163 69.995 68.868 -0.060 0.000 1.103 108 T HN 0.277 nan 8.240 nan 0.000 0.486 109 V N 2.382 122.213 119.914 -0.137 0.000 2.378 109 V HA 0.381 4.469 4.120 -0.053 0.000 0.288 109 V C -0.405 175.612 176.094 -0.129 0.000 1.016 109 V CA -0.611 61.585 62.300 -0.172 0.000 0.840 109 V CB 0.808 32.563 31.823 -0.113 0.000 0.994 109 V HN 1.120 nan 8.190 nan 0.000 0.431 110 D N 4.610 124.934 120.400 -0.127 0.000 2.708 110 D HA -0.177 4.431 4.640 -0.053 0.000 0.236 110 D C 1.056 177.314 176.300 -0.070 0.000 1.146 110 D CA 0.979 54.938 54.000 -0.069 0.000 0.662 110 D CB -0.455 40.330 40.800 -0.026 0.000 1.059 110 D HN 0.819 nan 8.370 nan 0.000 0.428 111 K N -2.672 117.676 120.400 -0.087 0.000 3.553 111 K HA -0.246 4.043 4.320 -0.053 0.000 0.303 111 K C 0.539 177.068 176.600 -0.118 0.000 1.327 111 K CA 1.234 57.469 56.287 -0.086 0.000 0.983 111 K CB -1.299 31.163 32.500 -0.063 0.000 1.275 111 K HN 0.557 nan 8.250 nan 0.000 0.453 112 K N 2.360 122.667 120.400 -0.155 0.000 2.322 112 K HA 0.141 4.429 4.320 -0.053 0.000 0.283 112 K C -0.333 176.084 176.600 -0.305 0.000 1.042 112 K CA 0.101 56.242 56.287 -0.244 0.000 0.958 112 K CB 0.536 32.855 32.500 -0.301 0.000 0.984 112 K HN -0.010 nan 8.250 nan 0.000 0.473 113 K N 3.219 123.425 120.400 -0.323 0.000 2.138 113 K HA 0.232 4.520 4.320 -0.053 0.000 0.263 113 K C -0.910 175.459 176.600 -0.385 0.000 0.965 113 K CA -0.660 55.456 56.287 -0.285 0.000 0.868 113 K CB 1.032 33.367 32.500 -0.274 0.000 1.083 113 K HN 0.388 nan 8.250 nan 0.000 0.443 114 Y N -0.389 119.817 120.300 -0.157 0.000 2.596 114 Y HA 0.243 4.761 4.550 -0.054 0.000 0.326 114 Y C 1.283 177.180 175.900 -0.006 0.000 1.167 114 Y CA -0.345 57.718 58.100 -0.063 0.000 1.246 114 Y CB 1.289 39.756 38.460 0.012 0.000 1.347 114 Y HN 0.740 nan 8.280 nan 0.000 0.515 115 A N 0.723 123.674 122.820 0.218 0.000 2.015 115 A HA 0.381 4.669 4.320 -0.053 0.000 0.219 115 A C 0.716 178.444 177.584 0.239 0.000 1.163 115 A CA 1.616 53.749 52.037 0.160 0.000 0.646 115 A CB -0.531 18.541 19.000 0.119 0.000 0.806 115 A HN 0.764 nan 8.150 nan 0.000 0.448 116 A N -1.739 121.275 122.820 0.324 0.000 2.540 116 A HA 0.653 4.941 4.320 -0.053 0.000 0.291 116 A C -1.073 176.780 177.584 0.448 0.000 1.083 116 A CA -0.208 52.085 52.037 0.426 0.000 0.650 116 A CB 0.654 19.937 19.000 0.471 0.000 1.292 116 A HN 0.217 nan 8.150 nan 0.000 0.435 117 E N 0.118 120.596 120.200 0.464 0.000 2.287 117 E HA 0.494 4.812 4.350 -0.053 0.000 0.274 117 E C -1.966 174.754 176.600 0.200 0.000 0.896 117 E CA -0.633 55.958 56.400 0.319 0.000 0.788 117 E CB 1.646 31.514 29.700 0.280 0.000 1.244 117 E HN 0.802 nan 8.360 nan 0.000 0.408 118 L N 4.776 126.060 121.223 0.101 0.000 2.292 118 L HA 0.430 4.739 4.340 -0.053 0.000 0.284 118 L C -1.461 175.371 176.870 -0.062 0.000 1.065 118 L CA -0.007 54.712 54.840 -0.201 0.000 0.806 118 L CB 0.872 42.782 42.059 -0.249 0.000 1.175 118 L HN 0.626 nan 8.230 nan 0.000 0.431 119 H N 5.471 124.388 119.070 -0.256 0.000 2.589 119 H HA 0.481 5.005 4.556 -0.053 0.000 0.335 119 H C -1.091 174.097 175.328 -0.234 0.000 1.019 119 H CA -0.896 55.045 56.048 -0.179 0.000 1.213 119 H CB 1.472 31.144 29.762 -0.150 0.000 1.472 119 H HN 0.495 nan 8.280 nan 0.000 0.508 120 L N 4.511 125.754 121.223 0.034 0.000 2.264 120 L HA 0.258 4.567 4.340 -0.053 0.000 0.287 120 L C -0.415 176.436 176.870 -0.031 0.000 1.039 120 L CA -0.677 54.165 54.840 0.004 0.000 0.829 120 L CB 1.125 43.224 42.059 0.067 0.000 1.211 120 L HN 0.368 nan 8.230 nan 0.000 0.427 121 V N 2.722 122.598 119.914 -0.064 0.000 2.432 121 V HA 0.324 4.412 4.120 -0.053 0.000 0.275 121 V C -0.351 175.699 176.094 -0.074 0.000 1.043 121 V CA -0.552 61.769 62.300 0.036 0.000 0.925 121 V CB 0.632 32.571 31.823 0.192 0.000 0.985 121 V HN 0.621 nan 8.190 nan 0.000 0.466 122 H N 3.425 122.595 119.070 0.166 0.000 2.690 122 H HA 0.653 5.178 4.556 -0.050 0.000 0.368 122 H C -0.695 174.875 175.328 0.403 0.000 1.150 122 H CA -0.690 55.481 56.048 0.205 0.000 1.174 122 H CB 1.609 31.442 29.762 0.119 0.000 1.684 122 H HN 0.788 nan 8.280 nan 0.000 0.538 123 W N 1.088 122.641 121.300 0.422 0.000 2.736 123 W HA 0.424 5.052 4.660 -0.053 0.000 0.335 123 W C -0.696 175.874 176.519 0.085 0.000 1.059 123 W CA -0.932 56.599 57.345 0.311 0.000 1.226 123 W CB 0.941 30.573 29.460 0.287 0.000 1.416 123 W HN 0.453 nan 8.180 nan 0.000 0.505 124 N N 3.161 121.893 118.700 0.053 0.000 2.438 124 N HA -0.008 4.701 4.740 -0.053 0.000 0.267 124 N C 0.660 176.121 175.510 -0.081 0.000 1.222 124 N CA 0.581 53.316 53.050 -0.524 0.000 0.930 124 N CB 0.842 39.119 38.487 -0.352 0.000 1.083 124 N HN 0.538 nan 8.380 nan 0.000 0.476 128 Y N 0.869 121.222 120.300 0.087 0.000 2.466 128 Y HA 0.309 4.828 4.550 -0.053 0.000 0.272 128 Y C 1.716 177.669 175.900 0.088 0.000 1.169 128 Y CA 0.923 59.067 58.100 0.074 0.000 1.285 128 Y CB 0.981 39.464 38.460 0.040 0.000 1.078 128 Y HN 0.453 nan 8.280 nan 0.000 0.523 129 G N 0.615 109.597 108.800 0.304 0.000 2.550 129 G HA2 -0.353 3.575 3.960 -0.053 0.000 0.233 129 G HA3 -0.353 3.575 3.960 -0.053 0.000 0.233 129 G C -0.076 174.857 174.900 0.055 0.000 1.170 129 G CA 0.675 45.914 45.100 0.232 0.000 0.693 129 G HN 0.529 nan 8.290 nan 0.000 0.512 130 D N -2.078 118.145 120.400 -0.294 0.000 2.599 130 D HA 0.570 5.179 4.640 -0.053 0.000 0.252 130 D C 0.551 176.277 176.300 -0.956 0.000 1.232 130 D CA -0.357 53.169 54.000 -0.789 0.000 0.819 130 D CB 0.110 40.713 40.800 -0.327 0.000 1.401 130 D HN 0.229 nan 8.370 nan 0.000 0.429 131 F N 1.283 120.440 119.950 -1.322 0.000 2.091 131 F HA 0.017 4.515 4.527 -0.049 0.000 0.299 131 F C 2.196 177.770 175.800 -0.377 0.000 1.103 131 F CA 2.551 60.032 58.000 -0.866 0.000 1.228 131 F CB -0.478 38.141 39.000 -0.636 0.000 0.984 131 F HN 0.552 nan 8.300 nan 0.000 0.477 132 G N 0.367 109.028 108.800 -0.231 0.000 2.442 132 G HA2 -0.259 3.669 3.960 -0.053 0.000 0.219 132 G HA3 -0.259 3.669 3.960 -0.053 0.000 0.219 132 G C 1.754 176.510 174.900 -0.240 0.000 1.141 132 G CA 0.910 45.897 45.100 -0.188 0.000 0.763 132 G HN 0.236 nan 8.290 nan 0.000 0.554 133 K N 0.784 121.050 120.400 -0.224 0.000 2.116 133 K HA 0.196 4.484 4.320 -0.053 0.000 0.203 133 K C 2.889 179.315 176.600 -0.290 0.000 1.052 133 K CA 0.961 57.139 56.287 -0.182 0.000 0.952 133 K CB -0.741 31.717 32.500 -0.070 0.000 0.729 133 K HN 0.248 nan 8.250 nan 0.000 0.446 134 A N 1.902 124.547 122.820 -0.292 0.000 1.908 134 A HA -0.149 4.139 4.320 -0.053 0.000 0.218 134 A C 2.319 179.661 177.584 -0.404 0.000 1.181 134 A CA 2.124 53.971 52.037 -0.317 0.000 0.627 134 A CB -0.971 18.014 19.000 -0.026 0.000 0.818 134 A HN 0.169 nan 8.150 nan 0.000 0.445 135 V N -2.448 117.175 119.914 -0.485 0.000 3.026 135 V HA -0.204 3.885 4.120 -0.053 0.000 0.265 135 V C 1.564 177.496 176.094 -0.271 0.000 1.121 135 V CA 2.085 64.145 62.300 -0.400 0.000 1.142 135 V CB -1.103 30.446 31.823 -0.457 0.000 0.730 135 V HN 0.653 nan 8.190 nan 0.000 0.503 136 Q N -0.099 119.530 119.800 -0.284 0.000 2.360 136 Q HA 0.206 4.515 4.340 -0.053 0.000 0.202 136 Q C 0.134 175.990 176.000 -0.239 0.000 0.915 136 Q CA 0.088 55.760 55.803 -0.217 0.000 0.943 136 Q CB 0.284 28.911 28.738 -0.186 0.000 1.064 136 Q HN 0.655 nan 8.270 nan 0.000 0.511 137 Q N 0.280 119.881 119.800 -0.331 0.000 2.301 137 Q HA 0.209 4.517 4.340 -0.053 0.000 0.267 137 Q C -1.886 174.016 176.000 -0.163 0.000 1.035 137 Q CA -2.193 53.417 55.803 -0.322 0.000 0.856 137 Q CB 1.242 29.545 28.738 -0.724 0.000 1.337 137 Q HN -0.090 nan 8.270 nan 0.000 0.450 138 P HA -0.134 nan 4.420 nan 0.000 0.220 138 P C 0.130 177.442 177.300 0.020 0.000 1.148 138 P CA 1.322 64.414 63.100 -0.014 0.000 0.803 138 P CB 0.385 32.092 31.700 0.012 0.000 0.782 139 D N -1.293 119.145 120.400 0.063 0.000 2.670 139 D HA 0.141 4.750 4.640 -0.053 0.000 0.255 139 D C 1.560 178.009 176.300 0.247 0.000 1.286 139 D CA -0.481 53.613 54.000 0.157 0.000 0.830 139 D CB -0.868 40.055 40.800 0.205 0.000 1.065 139 D HN 0.018 nan 8.370 nan 0.000 0.486 140 G N 0.291 109.144 108.800 0.089 0.000 2.403 140 G HA2 0.092 4.020 3.960 -0.053 0.000 0.216 140 G HA3 0.092 4.020 3.960 -0.053 0.000 0.216 140 G C 0.685 175.738 174.900 0.255 0.000 1.154 140 G CA 0.312 45.462 45.100 0.082 0.000 0.784 140 G HN 0.288 nan 8.290 nan 0.000 0.538 141 L N -0.266 121.071 121.223 0.191 0.000 2.323 141 L HA 0.743 5.052 4.340 -0.053 0.000 0.265 141 L C -0.628 176.259 176.870 0.030 0.000 1.012 141 L CA -1.137 53.830 54.840 0.212 0.000 0.820 141 L CB 2.414 44.506 42.059 0.055 0.000 1.334 141 L HN 0.050 nan 8.230 nan 0.000 0.427 142 A N 1.917 124.693 122.820 -0.073 0.000 2.357 142 A HA 0.728 5.016 4.320 -0.053 0.000 0.295 142 A C -1.100 176.330 177.584 -0.257 0.000 1.121 142 A CA -0.426 51.361 52.037 -0.416 0.000 0.742 142 A CB 1.464 19.919 19.000 -0.908 0.000 1.181 142 A HN 0.340 nan 8.150 nan 0.000 0.454 143 V N 3.387 123.015 119.914 -0.476 0.000 2.409 143 V HA 0.366 4.455 4.120 -0.053 0.000 0.291 143 V C -0.574 175.335 176.094 -0.307 0.000 1.020 143 V CA -0.538 61.487 62.300 -0.459 0.000 0.848 143 V CB 1.424 32.609 31.823 -1.062 0.000 0.990 143 V HN 0.799 nan 8.190 nan 0.000 0.430 144 L N 4.968 126.151 121.223 -0.067 0.000 2.260 144 L HA 0.734 5.043 4.340 -0.053 0.000 0.289 144 L C 0.678 177.602 176.870 0.090 0.000 1.057 144 L CA 0.481 55.317 54.840 -0.006 0.000 0.811 144 L CB 0.755 42.840 42.059 0.042 0.000 1.184 144 L HN 0.742 nan 8.230 nan 0.000 0.429 145 G N 6.348 115.231 108.800 0.139 0.000 2.343 145 G HA2 0.628 4.556 3.960 -0.053 0.000 0.319 145 G HA3 0.628 4.556 3.960 -0.053 0.000 0.319 145 G C -0.850 174.007 174.900 -0.072 0.000 1.126 145 G CA -0.406 44.807 45.100 0.189 0.000 0.889 145 G HN 0.557 nan 8.290 nan 0.000 0.457 146 I N 1.686 122.203 120.570 -0.088 0.000 2.466 146 I HA 0.315 4.453 4.170 -0.053 0.000 0.289 146 I C -0.803 175.221 176.117 -0.154 0.000 1.026 146 I CA -0.690 60.520 61.300 -0.151 0.000 1.078 146 I CB 2.085 40.067 38.000 -0.031 0.000 1.249 146 I HN 0.248 nan 8.210 nan 0.000 0.429 147 F N 5.938 125.873 119.950 -0.025 0.000 2.399 147 F HA 0.384 4.879 4.527 -0.053 0.000 0.342 147 F C -0.050 175.704 175.800 -0.078 0.000 1.106 147 F CA -0.395 57.510 58.000 -0.158 0.000 1.196 147 F CB 0.599 39.155 39.000 -0.740 0.000 1.163 147 F HN 0.156 nan 8.300 nan 0.000 0.547 148 L N 3.540 124.919 121.223 0.261 0.000 2.333 148 L HA 0.441 4.749 4.340 -0.053 0.000 0.280 148 L C -0.335 176.693 176.870 0.262 0.000 1.004 148 L CA -0.650 54.325 54.840 0.224 0.000 0.820 148 L CB 1.653 43.854 42.059 0.237 0.000 1.247 148 L HN 0.600 nan 8.230 nan 0.000 0.416 149 K N 2.032 122.565 120.400 0.221 0.000 2.267 149 K HA 0.801 5.089 4.320 -0.053 0.000 0.246 149 K C -1.167 175.499 176.600 0.111 0.000 0.954 149 K CA -0.914 55.513 56.287 0.233 0.000 0.824 149 K CB 2.046 34.715 32.500 0.282 0.000 1.167 149 K HN 0.161 nan 8.250 nan 0.000 0.431 150 V N 1.943 121.900 119.914 0.072 0.000 2.461 150 V HA 0.482 4.570 4.120 -0.053 0.000 0.275 150 V C 0.504 176.612 176.094 0.024 0.000 1.047 150 V CA 0.676 62.991 62.300 0.024 0.000 0.955 150 V CB 0.394 32.219 31.823 0.004 0.000 0.988 150 V HN 1.095 nan 8.190 nan 0.000 0.471 151 G N 3.748 112.556 108.800 0.013 0.000 3.078 151 G HA2 0.312 4.240 3.960 -0.053 0.000 0.131 151 G HA3 0.312 4.240 3.960 -0.053 0.000 0.131 151 G C -0.143 174.760 174.900 0.005 0.000 1.219 151 G CA 0.306 45.414 45.100 0.014 0.000 1.319 151 G HN 0.765 nan 8.290 nan 0.000 0.653 152 S N 0.375 116.081 115.700 0.010 0.000 2.617 152 S HA 0.693 5.131 4.470 -0.053 0.000 0.269 152 S C 0.488 175.090 174.600 0.004 0.000 1.292 152 S CA 0.328 58.531 58.200 0.006 0.000 1.010 152 S CB 1.435 64.641 63.200 0.010 0.000 0.944 152 S HN 1.685 nan 8.310 nan 0.000 0.536 153 A N 0.921 123.741 122.820 0.000 0.000 2.407 153 A HA 0.474 4.762 4.320 -0.053 0.000 0.248 153 A C 0.219 177.814 177.584 0.017 0.000 1.082 153 A CA -0.399 51.637 52.037 -0.001 0.000 0.785 153 A CB -0.076 18.922 19.000 -0.002 0.000 1.020 153 A HN 0.735 nan 8.150 nan 0.000 0.489 154 K N 2.839 123.255 120.400 0.026 0.000 2.268 154 K HA 0.444 4.733 4.320 -0.053 0.000 0.276 154 K C -2.251 174.390 176.600 0.069 0.000 1.080 154 K CA -2.156 54.163 56.287 0.053 0.000 0.910 154 K CB 1.054 33.600 32.500 0.076 0.000 1.163 154 K HN 0.295 nan 8.250 nan 0.000 0.465 155 P HA -0.124 nan 4.420 nan 0.000 0.216 155 P C 0.873 178.237 177.300 0.107 0.000 1.153 155 P CA 1.212 64.353 63.100 0.068 0.000 0.858 155 P CB 0.249 31.978 31.700 0.048 0.000 0.789 156 G N -0.827 108.043 108.800 0.116 0.000 2.559 156 G HA2 -0.184 3.745 3.960 -0.053 0.000 0.216 156 G HA3 -0.184 3.745 3.960 -0.053 0.000 0.216 156 G C 1.295 176.392 174.900 0.328 0.000 1.126 156 G CA 0.179 45.379 45.100 0.166 0.000 0.778 156 G HN 0.231 nan 8.290 nan 0.000 0.543 157 L N -0.344 121.045 121.223 0.278 0.000 2.416 157 L HA 0.287 4.595 4.340 -0.053 0.000 0.216 157 L C 2.530 179.562 176.870 0.269 0.000 1.098 157 L CA 0.996 56.034 54.840 0.329 0.000 0.840 157 L CB -0.026 42.168 42.059 0.226 0.000 0.981 157 L HN 0.169 nan 8.230 nan 0.000 0.462 158 Q N 0.332 120.251 119.800 0.199 0.000 2.112 158 Q HA -0.268 4.040 4.340 -0.053 0.000 0.206 158 Q C 2.176 178.281 176.000 0.175 0.000 0.987 158 Q CA 1.960 57.849 55.803 0.144 0.000 0.858 158 Q CB -0.124 28.675 28.738 0.102 0.000 0.905 158 Q HN 0.438 nan 8.270 nan 0.000 0.420 159 K N -1.110 119.452 120.400 0.271 0.000 2.063 159 K HA -0.133 4.156 4.320 -0.053 0.000 0.208 159 K C 1.906 178.698 176.600 0.319 0.000 1.048 159 K CA 1.514 57.989 56.287 0.312 0.000 0.928 159 K CB -0.093 32.674 32.500 0.445 0.000 0.713 159 K HN 0.106 nan 8.250 nan 0.000 0.442 160 V N 0.510 120.587 119.914 0.272 0.000 2.358 160 V HA -0.197 3.892 4.120 -0.053 0.000 0.246 160 V C 2.198 178.245 176.094 -0.079 0.000 1.047 160 V CA 1.330 63.647 62.300 0.028 0.000 1.035 160 V CB -0.182 31.709 31.823 0.114 0.000 0.658 160 V HN 0.088 nan 8.190 nan 0.000 0.452 161 V N 0.212 120.145 119.914 0.032 0.000 2.343 161 V HA -0.251 3.838 4.120 -0.053 0.000 0.247 161 V C 2.293 178.351 176.094 -0.060 0.000 1.051 161 V CA 2.148 64.441 62.300 -0.013 0.000 1.036 161 V CB -0.661 31.174 31.823 0.019 0.000 0.654 161 V HN 0.554 nan 8.190 nan 0.000 0.451 162 D N -0.411 119.984 120.400 -0.009 0.000 2.144 162 D HA -0.127 4.481 4.640 -0.053 0.000 0.199 162 D C 1.995 178.267 176.300 -0.047 0.000 0.984 162 D CA 1.207 55.200 54.000 -0.011 0.000 0.834 162 D CB -0.178 40.645 40.800 0.037 0.000 0.955 162 D HN 0.343 nan 8.370 nan 0.000 0.465 163 V N 0.892 120.762 119.914 -0.073 0.000 3.380 163 V HA -0.055 4.033 4.120 -0.053 0.000 0.268 163 V C 2.144 178.096 176.094 -0.236 0.000 1.168 163 V CA 0.401 62.626 62.300 -0.125 0.000 1.156 163 V CB -0.286 31.464 31.823 -0.121 0.000 0.785 163 V HN 0.172 nan 8.190 nan 0.000 0.487 164 L N -0.489 120.557 121.223 -0.296 0.000 2.127 164 L HA -0.182 4.126 4.340 -0.053 0.000 0.211 164 L C 2.286 179.016 176.870 -0.232 0.000 1.089 164 L CA 1.735 56.358 54.840 -0.361 0.000 0.757 164 L CB -0.782 41.033 42.059 -0.408 0.000 0.899 164 L HN 0.354 nan 8.230 nan 0.000 0.434 165 D N -0.167 120.139 120.400 -0.157 0.000 2.182 165 D HA -0.142 4.467 4.640 -0.053 0.000 0.201 165 D C 2.262 178.500 176.300 -0.103 0.000 0.986 165 D CA 1.405 55.340 54.000 -0.109 0.000 0.847 165 D CB 0.079 40.834 40.800 -0.076 0.000 0.942 165 D HN 0.261 nan 8.370 nan 0.000 0.467 166 S N 0.339 115.970 115.700 -0.114 0.000 2.453 166 S HA -0.040 4.398 4.470 -0.053 0.000 0.231 166 S C 1.654 176.187 174.600 -0.112 0.000 1.005 166 S CA 0.295 58.436 58.200 -0.098 0.000 0.949 166 S CB 0.056 63.202 63.200 -0.090 0.000 0.774 166 S HN 0.445 nan 8.310 nan 0.000 0.510 167 I N -1.724 118.755 120.570 -0.151 0.000 3.061 167 I HA 0.460 4.599 4.170 -0.053 0.000 0.341 167 I C 0.857 176.894 176.117 -0.134 0.000 1.457 167 I CA -0.492 60.720 61.300 -0.146 0.000 0.921 167 I CB 0.418 38.305 38.000 -0.189 0.000 1.845 167 I HN -0.142 nan 8.210 nan 0.000 0.535 168 K N 1.589 121.925 120.400 -0.107 0.000 2.097 168 K HA -0.057 4.231 4.320 -0.053 0.000 0.206 168 K C 0.795 177.361 176.600 -0.057 0.000 1.049 168 K CA 1.870 58.106 56.287 -0.085 0.000 0.933 168 K CB 0.107 32.568 32.500 -0.065 0.000 0.717 168 K HN 0.726 nan 8.250 nan 0.000 0.442 169 T N -1.753 112.771 114.554 -0.049 0.000 2.950 169 T HA 0.243 4.562 4.350 -0.053 0.000 0.288 169 T C -0.551 174.129 174.700 -0.033 0.000 1.035 169 T CA -1.091 60.991 62.100 -0.030 0.000 1.028 169 T CB 1.871 70.724 68.868 -0.025 0.000 1.109 169 T HN 0.049 nan 8.240 nan 0.000 0.514 170 K N 0.040 120.428 120.400 -0.021 0.000 2.511 170 K HA 0.301 4.590 4.320 -0.053 0.000 0.280 170 K C 1.430 178.001 176.600 -0.048 0.000 1.008 170 K CA 1.344 57.610 56.287 -0.034 0.000 1.050 170 K CB -0.614 31.864 32.500 -0.036 0.000 0.889 170 K HN 1.118 nan 8.250 nan 0.000 0.484 171 G N 2.799 111.565 108.800 -0.056 0.000 2.241 171 G HA2 -0.259 3.669 3.960 -0.053 0.000 0.244 171 G HA3 -0.259 3.669 3.960 -0.053 0.000 0.244 171 G C -0.190 174.678 174.900 -0.053 0.000 0.998 171 G CA 0.256 45.323 45.100 -0.054 0.000 0.621 171 G HN 0.564 nan 8.290 nan 0.000 0.519 172 K N 1.658 122.024 120.400 -0.057 0.000 2.350 172 K HA 0.591 4.880 4.320 -0.053 0.000 0.279 172 K C 0.512 177.068 176.600 -0.074 0.000 1.027 172 K CA 0.752 57.001 56.287 -0.062 0.000 0.969 172 K CB 1.076 33.535 32.500 -0.068 0.000 0.954 172 K HN 0.654 nan 8.250 nan 0.000 0.474 173 S N 0.667 116.325 115.700 -0.070 0.000 2.595 173 S HA 0.899 5.337 4.470 -0.053 0.000 0.281 173 S C -1.274 173.283 174.600 -0.071 0.000 1.117 173 S CA -0.967 57.186 58.200 -0.078 0.000 0.873 173 S CB 2.062 65.224 63.200 -0.063 0.000 1.108 173 S HN 0.564 nan 8.310 nan 0.000 0.477 174 A N 1.032 123.806 122.820 -0.076 0.000 2.539 174 A HA 0.703 4.992 4.320 -0.053 0.000 0.296 174 A C -1.350 176.232 177.584 -0.003 0.000 1.073 174 A CA -0.860 51.150 52.037 -0.045 0.000 0.700 174 A CB 0.945 19.909 19.000 -0.060 0.000 1.296 174 A HN 0.803 nan 8.150 nan 0.000 0.405 175 D N 0.427 120.841 120.400 0.024 0.000 2.455 175 D HA 0.326 4.935 4.640 -0.053 0.000 0.241 175 D C -1.216 175.174 176.300 0.151 0.000 1.138 175 D CA 1.280 55.309 54.000 0.049 0.000 0.877 175 D CB 0.727 41.541 40.800 0.023 0.000 1.187 175 D HN 0.332 nan 8.370 nan 0.000 0.451 176 F N 1.828 121.722 119.950 -0.093 0.000 2.872 176 F HA 0.080 4.583 4.527 -0.041 0.000 0.363 176 F C -0.226 175.525 175.800 -0.081 0.000 1.357 176 F CA -0.544 57.398 58.000 -0.098 0.000 1.174 176 F CB 0.485 39.387 39.000 -0.163 0.000 1.860 176 F HN 0.098 nan 8.300 nan 0.000 0.615 177 T N -1.197 113.243 114.554 -0.190 0.000 2.927 177 T HA 0.380 4.698 4.350 -0.053 0.000 0.281 177 T C 0.403 174.990 174.700 -0.188 0.000 0.998 177 T CA -0.311 61.696 62.100 -0.156 0.000 1.019 177 T CB 1.376 70.200 68.868 -0.074 0.000 1.061 177 T HN 0.469 nan 8.240 nan 0.000 0.518 178 N N -1.266 117.378 118.700 -0.094 0.000 2.741 178 N HA -0.183 4.525 4.740 -0.053 0.000 0.250 178 N C -0.991 174.487 175.510 -0.052 0.000 1.115 178 N CA 0.554 53.569 53.050 -0.058 0.000 0.724 178 N CB -1.730 36.723 38.487 -0.057 0.000 1.090 178 N HN 0.652 nan 8.380 nan 0.000 0.558 179 F N 1.415 121.246 119.950 -0.198 0.000 2.404 179 F HA 0.380 4.880 4.527 -0.044 0.000 0.345 179 F C 0.132 175.999 175.800 0.111 0.000 1.110 179 F CA -1.058 56.873 58.000 -0.115 0.000 1.130 179 F CB 0.864 39.733 39.000 -0.218 0.000 1.129 179 F HN -0.059 nan 8.300 nan 0.000 0.500 180 D N 8.381 128.346 120.400 -0.725 0.000 2.373 180 D HA 0.267 4.876 4.640 -0.053 0.000 0.227 180 D C -1.757 174.178 176.300 -0.608 0.000 1.091 180 D CA -2.404 51.332 54.000 -0.440 0.000 0.840 180 D CB 1.744 42.385 40.800 -0.266 0.000 1.060 180 D HN 0.321 nan 8.370 nan 0.000 0.502 181 P HA -0.051 nan 4.420 nan 0.000 0.230 181 P C 1.043 178.362 177.300 0.033 0.000 1.158 181 P CA 0.307 63.403 63.100 -0.007 0.000 0.769 181 P CB 0.487 32.133 31.700 -0.090 0.000 0.807 182 R N -0.118 120.408 120.500 0.044 0.000 2.193 182 R HA -0.003 4.305 4.340 -0.053 0.000 0.229 182 R C 2.373 178.682 176.300 0.015 0.000 1.110 182 R CA 1.227 57.373 56.100 0.077 0.000 0.988 182 R CB -0.871 29.460 30.300 0.051 0.000 0.871 182 R HN 0.231 nan 8.270 nan 0.000 0.458 183 G N 0.087 108.864 108.800 -0.038 0.000 2.848 183 G HA2 -0.060 3.868 3.960 -0.053 0.000 0.208 183 G HA3 -0.060 3.868 3.960 -0.053 0.000 0.208 183 G C 1.067 176.000 174.900 0.055 0.000 1.152 183 G CA 0.068 45.165 45.100 -0.005 0.000 0.789 183 G HN 0.174 nan 8.290 nan 0.000 0.531 184 L N -0.167 121.093 121.223 0.061 0.000 2.693 184 L HA 0.390 4.698 4.340 -0.053 0.000 0.235 184 L C 0.437 177.335 176.870 0.047 0.000 1.127 184 L CA -0.174 54.712 54.840 0.077 0.000 0.914 184 L CB 0.195 42.277 42.059 0.037 0.000 1.193 184 L HN 0.044 nan 8.230 nan 0.000 0.502 185 L N 2.330 123.575 121.223 0.036 0.000 2.326 185 L HA 0.328 4.636 4.340 -0.053 0.000 0.278 185 L C -1.757 175.118 176.870 0.008 0.000 1.092 185 L CA -1.723 53.127 54.840 0.016 0.000 0.810 185 L CB 0.528 42.588 42.059 0.001 0.000 1.153 185 L HN -0.128 nan 8.230 nan 0.000 0.439 186 P HA 0.045 nan 4.420 nan 0.000 0.275 186 P C 0.205 177.493 177.300 -0.020 0.000 1.266 186 P CA -0.420 62.677 63.100 -0.005 0.000 0.793 186 P CB 1.091 32.785 31.700 -0.011 0.000 1.074 187 E N -0.102 120.085 120.200 -0.023 0.000 2.047 187 E HA -0.084 4.234 4.350 -0.053 0.000 0.191 187 E C 0.692 177.266 176.600 -0.044 0.000 0.987 187 E CA 0.695 57.077 56.400 -0.030 0.000 0.799 187 E CB -0.028 29.655 29.700 -0.027 0.000 0.752 187 E HN 0.406 nan 8.360 nan 0.000 0.449 188 S N -0.749 114.916 115.700 -0.059 0.000 2.616 188 S HA 0.294 4.732 4.470 -0.053 0.000 0.277 188 S C 0.339 174.895 174.600 -0.073 0.000 1.234 188 S CA -0.694 57.459 58.200 -0.079 0.000 1.028 188 S CB 1.016 64.142 63.200 -0.122 0.000 0.988 188 S HN 0.295 nan 8.310 nan 0.000 0.522 189 L N 2.337 123.526 121.223 -0.058 0.000 3.014 189 L HA 0.341 4.649 4.340 -0.053 0.000 0.263 189 L C -0.329 176.577 176.870 0.060 0.000 1.207 189 L CA -0.321 54.510 54.840 -0.015 0.000 1.017 189 L CB 0.167 42.217 42.059 -0.015 0.000 1.360 189 L HN 0.534 nan 8.230 nan 0.000 0.560 190 D N 1.224 121.581 120.400 -0.071 0.000 2.399 190 D HA 0.259 4.867 4.640 -0.053 0.000 0.241 190 D C -0.458 175.784 176.300 -0.098 0.000 1.133 190 D CA 0.725 54.637 54.000 -0.146 0.000 0.890 190 D CB 0.830 41.337 40.800 -0.488 0.000 1.201 190 D HN 0.116 nan 8.370 nan 0.000 0.432 191 Y N -1.840 118.421 120.300 -0.066 0.000 2.670 191 Y HA 0.601 5.119 4.550 -0.052 0.000 0.334 191 Y C -1.532 174.374 175.900 0.010 0.000 1.185 191 Y CA -1.453 56.600 58.100 -0.078 0.000 1.053 191 Y CB 1.052 39.510 38.460 -0.004 0.000 1.298 191 Y HN 0.233 nan 8.280 nan 0.000 0.459 192 W N 0.666 122.219 121.300 0.422 0.000 2.639 192 W HA 0.649 5.277 4.660 -0.054 0.000 0.347 192 W C -0.809 175.949 176.519 0.399 0.000 1.067 192 W CA -0.777 56.748 57.345 0.301 0.000 1.218 192 W CB 2.290 31.904 29.460 0.257 0.000 1.393 192 W HN 0.711 nan 8.180 nan 0.000 0.557 193 T N 2.495 117.389 114.554 0.566 0.000 2.956 193 T HA 0.624 4.942 4.350 -0.053 0.000 0.312 193 T C -1.751 173.195 174.700 0.409 0.000 1.151 193 T CA -0.239 62.118 62.100 0.428 0.000 1.024 193 T CB 1.170 70.247 68.868 0.348 0.000 1.140 193 T HN 0.320 nan 8.240 nan 0.000 0.473 194 Y N 2.225 122.657 120.300 0.219 0.000 2.624 194 Y HA 0.789 5.307 4.550 -0.053 0.000 0.334 194 Y C -3.257 172.770 175.900 0.212 0.000 1.155 194 Y CA -2.589 55.617 58.100 0.177 0.000 1.046 194 Y CB 0.735 39.282 38.460 0.145 0.000 1.316 194 Y HN 0.382 nan 8.280 nan 0.000 0.457 195 P HA 0.508 nan 4.420 nan 0.000 0.286 195 P C -0.477 176.896 177.300 0.122 0.000 1.269 195 P CA 0.378 63.505 63.100 0.044 0.000 0.787 195 P CB 1.957 33.718 31.700 0.101 0.000 0.920 196 G N 1.735 110.605 108.800 0.116 0.000 2.933 196 G HA2 0.641 4.570 3.960 -0.053 0.000 0.203 196 G HA3 0.641 4.570 3.960 -0.053 0.000 0.203 196 G C -0.932 174.141 174.900 0.288 0.000 1.170 196 G CA -0.288 44.997 45.100 0.309 0.000 0.880 196 G HN 0.661 nan 8.290 nan 0.000 0.573 197 S N -1.545 114.412 115.700 0.429 0.000 2.720 197 S HA 0.724 5.162 4.470 -0.053 0.000 0.287 197 S C -0.723 174.111 174.600 0.390 0.000 1.168 197 S CA -0.751 57.624 58.200 0.292 0.000 0.832 197 S CB 1.001 64.315 63.200 0.190 0.000 1.166 197 S HN 0.610 nan 8.310 nan 0.000 0.493 198 L N 1.501 122.850 121.223 0.210 0.000 2.439 198 L HA 0.308 4.617 4.340 -0.053 0.000 0.269 198 L C 1.717 178.725 176.870 0.230 0.000 1.179 198 L CA 0.039 55.011 54.840 0.221 0.000 0.828 198 L CB 0.861 42.967 42.059 0.078 0.000 1.106 198 L HN 1.091 nan 8.230 nan 0.000 0.467 199 T N -3.625 111.112 114.554 0.305 0.000 3.107 199 T HA 0.068 4.386 4.350 -0.053 0.000 0.249 199 T C 0.542 175.348 174.700 0.178 0.000 1.096 199 T CA 0.118 62.370 62.100 0.254 0.000 1.012 199 T CB -0.313 68.717 68.868 0.269 0.000 0.977 199 T HN 0.708 nan 8.240 nan 0.000 0.527 200 T N -0.774 113.741 114.554 -0.064 0.000 2.908 200 T HA 0.641 4.960 4.350 -0.053 0.000 0.290 200 T C -3.333 170.789 174.700 -0.962 0.000 1.034 200 T CA -2.510 59.219 62.100 -0.619 0.000 1.010 200 T CB 1.773 70.328 68.868 -0.523 0.000 1.068 200 T HN -0.226 nan 8.240 nan 0.000 0.481 201 P HA 0.118 nan 4.420 nan 0.000 0.266 201 P C -1.514 175.152 177.300 -1.056 0.000 1.193 201 P CA -1.060 60.979 63.100 -1.768 0.000 0.770 201 P CB 0.103 30.077 31.700 -2.878 0.000 0.836 202 P HA 0.005 nan 4.420 nan 0.000 0.242 202 P C 0.172 177.228 177.300 -0.406 0.000 1.197 202 P CA 0.455 63.172 63.100 -0.638 0.000 0.765 202 P CB -0.110 31.469 31.700 -0.202 0.000 0.936 203 L N -2.751 118.250 121.223 -0.369 0.000 3.717 203 L HA -0.202 4.106 4.340 -0.053 0.000 0.414 203 L C 0.327 177.168 176.870 -0.048 0.000 1.228 203 L CA 0.027 54.769 54.840 -0.162 0.000 0.918 203 L CB -2.404 39.574 42.059 -0.135 0.000 1.865 203 L HN 0.065 nan 8.230 nan 0.000 0.922 204 L N 0.664 121.854 121.223 -0.055 0.000 2.453 204 L HA 0.041 4.350 4.340 -0.053 0.000 0.272 204 L C 1.273 178.147 176.870 0.006 0.000 1.182 204 L CA 0.315 55.139 54.840 -0.028 0.000 0.858 204 L CB 0.218 42.241 42.059 -0.060 0.000 1.120 204 L HN 0.162 nan 8.230 nan 0.000 0.474 205 E N 2.644 122.853 120.200 0.016 0.000 2.110 205 E HA 0.062 4.380 4.350 -0.053 0.000 0.300 205 E C 0.192 176.797 176.600 0.009 0.000 1.278 205 E CA -0.217 56.207 56.400 0.040 0.000 1.365 205 E CB 0.026 29.757 29.700 0.051 0.000 1.283 205 E HN 0.722 nan 8.360 nan 0.000 0.490 206 C N -1.279 118.013 119.300 -0.012 0.000 3.240 206 C HA 0.411 4.840 4.460 -0.053 0.000 0.271 206 C C 0.384 175.343 174.990 -0.052 0.000 1.534 206 C CA -0.674 58.317 59.018 -0.046 0.000 1.796 206 C CB -1.015 26.667 27.740 -0.098 0.000 2.892 206 C HN 0.133 nan 8.230 nan 0.000 0.566 207 V N 1.686 121.564 119.914 -0.061 0.000 2.513 207 V HA 0.520 4.608 4.120 -0.053 0.000 0.299 207 V C 0.057 176.017 176.094 -0.222 0.000 1.035 207 V CA 0.269 62.451 62.300 -0.197 0.000 0.889 207 V CB 1.824 33.415 31.823 -0.386 0.000 0.988 207 V HN 0.427 nan 8.190 nan 0.000 0.440 208 T N 4.125 118.502 114.554 -0.295 0.000 2.770 208 T HA 0.337 4.655 4.350 -0.053 0.000 0.297 208 T C -0.623 173.842 174.700 -0.392 0.000 0.997 208 T CA -0.093 61.853 62.100 -0.257 0.000 0.949 208 T CB 0.153 68.888 68.868 -0.221 0.000 0.941 208 T HN 0.562 nan 8.240 nan 0.000 0.457 209 W N 3.536 124.616 121.300 -0.366 0.000 2.315 209 W HA 0.557 5.183 4.660 -0.057 0.000 0.316 209 W C 0.072 176.461 176.519 -0.217 0.000 1.211 209 W CA -0.748 56.392 57.345 -0.342 0.000 1.201 209 W CB 0.555 29.679 29.460 -0.560 0.000 1.184 209 W HN 0.454 nan 8.180 nan 0.000 0.544 210 I N 4.685 125.293 120.570 0.062 0.000 2.495 210 I HA 0.166 4.304 4.170 -0.053 0.000 0.277 210 I C -0.802 175.385 176.117 0.117 0.000 1.045 210 I CA -0.803 60.503 61.300 0.010 0.000 1.135 210 I CB 0.703 38.536 38.000 -0.278 0.000 1.241 210 I HN -0.076 nan 8.210 nan 0.000 0.469 211 V N 6.807 126.875 119.914 0.255 0.000 2.383 211 V HA 0.343 4.432 4.120 -0.053 0.000 0.275 211 V C 0.413 176.678 176.094 0.284 0.000 1.036 211 V CA -0.550 61.874 62.300 0.208 0.000 0.889 211 V CB 1.459 33.406 31.823 0.206 0.000 0.985 211 V HN 0.479 nan 8.190 nan 0.000 0.459 212 L N 4.642 125.925 121.223 0.100 0.000 2.367 212 L HA 0.291 4.599 4.340 -0.053 0.000 0.275 212 L C 1.647 178.561 176.870 0.073 0.000 1.129 212 L CA -0.098 54.774 54.840 0.052 0.000 0.839 212 L CB 0.534 42.588 42.059 -0.009 0.000 1.133 212 L HN 0.704 nan 8.230 nan 0.000 0.453 213 K N 2.573 122.850 120.400 -0.206 0.000 2.057 213 K HA -0.111 4.177 4.320 -0.053 0.000 0.206 213 K C 0.718 177.298 176.600 -0.033 0.000 1.050 213 K CA 1.035 57.120 56.287 -0.337 0.000 0.935 213 K CB 0.227 32.163 32.500 -0.940 0.000 0.715 213 K HN 0.640 nan 8.250 nan 0.000 0.439 214 E N 1.787 121.938 120.200 -0.083 0.000 2.223 214 E HA 0.159 4.477 4.350 -0.053 0.000 0.282 214 E C -2.439 174.181 176.600 0.033 0.000 1.046 214 E CA -2.526 53.858 56.400 -0.026 0.000 0.857 214 E CB 1.101 30.759 29.700 -0.070 0.000 1.055 214 E HN 0.095 nan 8.360 nan 0.000 0.409 215 P HA 0.219 nan 4.420 nan 0.000 0.279 215 P C -0.658 176.674 177.300 0.054 0.000 1.252 215 P CA -0.366 62.757 63.100 0.039 0.000 0.811 215 P CB 0.649 32.334 31.700 -0.026 0.000 1.035 216 I N -2.457 118.155 120.570 0.069 0.000 2.577 216 I HA 0.606 4.745 4.170 -0.053 0.000 0.305 216 I C -0.292 175.876 176.117 0.085 0.000 0.986 216 I CA -0.546 60.797 61.300 0.072 0.000 1.189 216 I CB 1.762 39.809 38.000 0.080 0.000 1.355 216 I HN 0.033 nan 8.210 nan 0.000 0.476 217 S N 3.152 118.893 115.700 0.068 0.000 2.525 217 S HA 0.732 5.170 4.470 -0.053 0.000 0.290 217 S C -0.313 174.311 174.600 0.040 0.000 1.152 217 S CA -0.634 57.602 58.200 0.059 0.000 1.072 217 S CB 1.753 64.980 63.200 0.046 0.000 1.027 217 S HN 0.636 nan 8.310 nan 0.000 0.500 218 V N 0.482 120.406 119.914 0.016 0.000 3.007 218 V HA 0.850 4.938 4.120 -0.053 0.000 0.311 218 V C -0.032 176.033 176.094 -0.049 0.000 1.120 218 V CA -1.183 61.099 62.300 -0.030 0.000 0.980 218 V CB 1.544 33.312 31.823 -0.091 0.000 1.033 218 V HN 0.852 nan 8.190 nan 0.000 0.429 219 S N 1.222 116.883 115.700 -0.065 0.000 2.617 219 S HA 0.292 4.731 4.470 -0.053 0.000 0.269 219 S C 1.384 175.929 174.600 -0.093 0.000 1.292 219 S CA 0.148 58.312 58.200 -0.060 0.000 1.010 219 S CB 1.218 64.390 63.200 -0.047 0.000 0.944 219 S HN 1.910 nan 8.310 nan 0.000 0.536 220 S N 1.030 116.688 115.700 -0.069 0.000 2.399 220 S HA -0.179 4.260 4.470 -0.053 0.000 0.231 220 S C 1.253 175.794 174.600 -0.098 0.000 1.022 220 S CA 1.209 59.363 58.200 -0.076 0.000 0.983 220 S CB -0.784 62.390 63.200 -0.043 0.000 0.803 220 S HN 0.811 nan 8.310 nan 0.000 0.480 221 E N 1.620 121.769 120.200 -0.084 0.000 2.150 221 E HA -0.079 4.239 4.350 -0.053 0.000 0.193 221 E C 2.373 178.897 176.600 -0.128 0.000 0.985 221 E CA 1.303 57.653 56.400 -0.083 0.000 0.814 221 E CB -0.309 29.357 29.700 -0.057 0.000 0.752 221 E HN 0.685 nan 8.360 nan 0.000 0.466 222 Q N 0.019 119.719 119.800 -0.167 0.000 2.016 222 Q HA -0.089 4.219 4.340 -0.053 0.000 0.200 222 Q C 2.263 177.976 176.000 -0.479 0.000 0.978 222 Q CA 1.392 57.042 55.803 -0.254 0.000 0.833 222 Q CB -0.014 28.585 28.738 -0.232 0.000 0.895 222 Q HN 0.176 nan 8.270 nan 0.000 0.427 223 V N 1.286 120.891 119.914 -0.514 0.000 2.626 223 V HA -0.224 3.864 4.120 -0.053 0.000 0.252 223 V C 2.179 178.046 176.094 -0.378 0.000 1.067 223 V CA 1.181 63.072 62.300 -0.682 0.000 1.081 223 V CB -0.462 31.116 31.823 -0.409 0.000 0.686 223 V HN 0.367 nan 8.190 nan 0.000 0.468 224 L N -0.280 120.816 121.223 -0.212 0.000 2.042 224 L HA -0.228 4.081 4.340 -0.053 0.000 0.210 224 L C 2.630 179.451 176.870 -0.082 0.000 1.076 224 L CA 1.778 56.558 54.840 -0.101 0.000 0.749 224 L CB -0.470 41.548 42.059 -0.068 0.000 0.893 224 L HN 0.331 nan 8.230 nan 0.000 0.432 225 K N -0.921 119.415 120.400 -0.107 0.000 2.209 225 K HA -0.159 4.129 4.320 -0.053 0.000 0.204 225 K C 2.015 178.605 176.600 -0.016 0.000 1.048 225 K CA 1.035 57.286 56.287 -0.059 0.000 0.940 225 K CB -0.132 32.331 32.500 -0.062 0.000 0.729 225 K HN 0.120 nan 8.250 nan 0.000 0.451 226 F N 1.634 121.343 119.950 -0.402 0.000 2.102 226 F HA -0.103 4.400 4.527 -0.039 0.000 0.298 226 F C 2.036 177.619 175.800 -0.362 0.000 1.105 226 F CA 1.143 58.735 58.000 -0.680 0.000 1.239 226 F CB -0.627 37.577 39.000 -1.327 0.000 0.991 226 F HN -0.059 nan 8.300 nan 0.000 0.474 227 R N 0.255 120.781 120.500 0.043 0.000 2.328 227 R HA -0.090 4.218 4.340 -0.053 0.000 0.207 227 R C 1.511 177.885 176.300 0.123 0.000 1.056 227 R CA 0.605 56.833 56.100 0.213 0.000 1.016 227 R CB -0.269 30.137 30.300 0.177 0.000 0.872 227 R HN 0.303 nan 8.270 nan 0.000 0.471 228 K N 0.328 120.756 120.400 0.047 0.000 2.404 228 K HA 0.138 4.427 4.320 -0.053 0.000 0.194 228 K C 0.415 177.014 176.600 -0.002 0.000 1.023 228 K CA 0.034 56.330 56.287 0.015 0.000 1.094 228 K CB 0.331 32.822 32.500 -0.014 0.000 0.841 228 K HN 0.084 nan 8.250 nan 0.000 0.523 229 L N 1.166 122.395 121.223 0.009 0.000 2.476 229 L HA 0.059 4.368 4.340 -0.053 0.000 0.255 229 L C 0.139 176.986 176.870 -0.038 0.000 1.218 229 L CA -0.032 54.798 54.840 -0.017 0.000 0.819 229 L CB 0.315 42.392 42.059 0.030 0.000 1.119 229 L HN 0.115 nan 8.230 nan 0.000 0.485 230 N N -0.707 117.964 118.700 -0.048 0.000 2.272 230 N HA 0.276 4.984 4.740 -0.053 0.000 0.305 230 N C -0.103 175.401 175.510 -0.011 0.000 1.103 230 N CA -0.716 52.312 53.050 -0.037 0.000 0.791 230 N CB 1.772 40.264 38.487 0.008 0.000 1.356 230 N HN 0.351 nan 8.380 nan 0.000 0.486 231 F N 0.621 120.596 119.950 0.040 0.000 2.234 231 F HA -0.013 4.460 4.527 -0.091 0.000 0.296 231 F C 1.630 177.414 175.800 -0.027 0.000 1.089 231 F CA 0.316 58.325 58.000 0.017 0.000 1.343 231 F CB -0.203 38.815 39.000 0.029 0.000 1.040 231 F HN 0.502 nan 8.300 nan 0.000 0.498 232 N N 0.645 119.453 118.700 0.180 0.000 2.424 232 N HA 0.180 4.889 4.740 -0.053 0.000 0.257 232 N C 0.436 175.958 175.510 0.020 0.000 1.250 232 N CA 0.277 53.367 53.050 0.066 0.000 0.946 232 N CB 0.783 39.302 38.487 0.053 0.000 1.175 232 N HN 0.099 nan 8.380 nan 0.000 0.477 233 G N -0.684 108.109 108.800 -0.012 0.000 2.528 233 G HA2 0.135 4.063 3.960 -0.053 0.000 0.289 233 G HA3 0.135 4.063 3.960 -0.053 0.000 0.289 233 G C -0.377 174.512 174.900 -0.019 0.000 1.192 233 G CA -0.579 44.507 45.100 -0.025 0.000 0.921 233 G HN 0.753 nan 8.290 nan 0.000 0.512 234 E N -0.739 119.448 120.200 -0.022 0.000 2.437 234 E HA 0.295 4.614 4.350 -0.053 0.000 0.263 234 E C 1.406 177.995 176.600 -0.018 0.000 1.030 234 E CA 0.990 57.378 56.400 -0.019 0.000 0.934 234 E CB 0.119 29.806 29.700 -0.023 0.000 0.943 234 E HN 1.057 nan 8.360 nan 0.000 0.444 235 G N 2.983 111.774 108.800 -0.014 0.000 2.155 235 G HA2 -0.307 3.622 3.960 -0.053 0.000 0.257 235 G HA3 -0.307 3.622 3.960 -0.053 0.000 0.257 235 G C -0.058 174.835 174.900 -0.012 0.000 0.983 235 G CA 0.732 45.825 45.100 -0.012 0.000 0.676 235 G HN 0.581 nan 8.290 nan 0.000 0.528 236 E N -0.010 120.184 120.200 -0.010 0.000 2.264 236 E HA 0.519 4.837 4.350 -0.053 0.000 0.260 236 E C -2.501 174.100 176.600 0.002 0.000 0.961 236 E CA -2.271 54.124 56.400 -0.009 0.000 0.834 236 E CB 1.147 30.838 29.700 -0.015 0.000 1.230 236 E HN 0.074 nan 8.360 nan 0.000 0.412 237 P HA -0.033 nan 4.420 nan 0.000 0.267 237 P C -0.912 176.406 177.300 0.029 0.000 1.205 237 P CA 0.211 63.319 63.100 0.015 0.000 0.765 237 P CB 0.372 32.079 31.700 0.013 0.000 0.828 238 E N 2.554 122.773 120.200 0.033 0.000 2.366 238 E HA -0.007 4.311 4.350 -0.053 0.000 0.266 238 E C -0.475 176.169 176.600 0.073 0.000 1.015 238 E CA 0.112 56.540 56.400 0.046 0.000 0.906 238 E CB 0.287 30.008 29.700 0.035 0.000 0.979 238 E HN 0.348 nan 8.360 nan 0.000 0.443 239 E N 5.086 125.351 120.200 0.108 0.000 2.279 239 E HA 0.205 4.523 4.350 -0.053 0.000 0.252 239 E C -0.801 175.905 176.600 0.177 0.000 0.894 239 E CA -0.558 55.949 56.400 0.179 0.000 0.785 239 E CB 0.895 30.740 29.700 0.242 0.000 1.237 239 E HN 0.550 nan 8.360 nan 0.000 0.418 240 L N 3.829 125.126 121.223 0.122 0.000 2.453 240 L HA 0.192 4.500 4.340 -0.053 0.000 0.272 240 L C 0.780 177.553 176.870 -0.161 0.000 1.182 240 L CA 0.310 55.166 54.840 0.026 0.000 0.858 240 L CB 0.416 42.514 42.059 0.064 0.000 1.120 240 L HN 0.533 nan 8.230 nan 0.000 0.474 241 M N 5.905 125.247 119.600 -0.431 0.000 2.557 241 M HA 0.331 4.779 4.480 -0.053 0.000 0.328 241 M C -0.837 175.259 176.300 -0.341 0.000 1.423 241 M CA -0.346 54.311 55.300 -1.073 0.000 1.418 241 M CB -0.096 32.079 32.600 -0.708 0.000 1.381 241 M HN 0.461 nan 8.290 nan 0.000 0.467 242 V N 0.978 120.749 119.914 -0.237 0.000 3.007 242 V HA 0.569 4.657 4.120 -0.053 0.000 0.311 242 V C -0.398 175.688 176.094 -0.014 0.000 1.120 242 V CA -0.948 61.344 62.300 -0.013 0.000 0.980 242 V CB 1.946 33.879 31.823 0.183 0.000 1.033 242 V HN 0.756 nan 8.190 nan 0.000 0.429 243 D N 2.152 122.564 120.400 0.021 0.000 2.723 243 D HA -0.150 4.458 4.640 -0.053 0.000 0.236 243 D C 0.238 176.325 176.300 -0.354 0.000 1.138 243 D CA 1.333 55.375 54.000 0.070 0.000 0.676 243 D CB -0.891 39.950 40.800 0.069 0.000 1.069 243 D HN 1.064 nan 8.370 nan 0.000 0.430 244 N N 0.490 118.901 118.700 -0.482 0.000 3.052 244 N HA 0.061 4.769 4.740 -0.053 0.000 0.302 244 N C -0.037 175.124 175.510 -0.581 0.000 1.332 244 N CA -0.494 51.884 53.050 -1.121 0.000 1.129 244 N CB -0.486 37.573 38.487 -0.712 0.000 1.436 244 N HN 0.451 nan 8.380 nan 0.000 0.536 245 W N -0.496 120.617 121.300 -0.312 0.000 2.761 245 W HA 0.542 5.170 4.660 -0.054 0.000 0.340 245 W C -0.548 176.081 176.519 0.183 0.000 1.072 245 W CA -1.096 56.279 57.345 0.050 0.000 1.215 245 W CB 0.775 30.272 29.460 0.060 0.000 1.420 245 W HN -0.115 nan 8.180 nan 0.000 0.519 246 R N 4.020 124.754 120.500 0.390 0.000 2.368 246 R HA 0.432 4.740 4.340 -0.053 0.000 0.302 246 R C -2.146 174.309 176.300 0.258 0.000 1.002 246 R CA -1.452 54.761 56.100 0.189 0.000 0.929 246 R CB 1.600 32.020 30.300 0.200 0.000 1.073 246 R HN 0.197 nan 8.270 nan 0.000 0.464 247 P HA 0.097 nan 4.420 nan 0.000 0.276 247 P C -0.969 176.375 177.300 0.074 0.000 1.252 247 P CA -0.372 62.866 63.100 0.231 0.000 0.802 247 P CB 0.723 32.511 31.700 0.147 0.000 1.035 248 A N 1.991 124.840 122.820 0.048 0.000 2.540 248 A HA 0.089 4.377 4.320 -0.053 0.000 0.239 248 A C 0.502 178.063 177.584 -0.038 0.000 1.061 248 A CA 0.300 52.318 52.037 -0.032 0.000 0.758 248 A CB -0.468 18.507 19.000 -0.041 0.000 0.991 248 A HN 0.436 nan 8.150 nan 0.000 0.502 249 Q N 0.959 120.726 119.800 -0.055 0.000 2.241 249 Q HA 0.493 4.802 4.340 -0.053 0.000 0.262 249 Q C -2.520 173.452 176.000 -0.047 0.000 1.014 249 Q CA -2.090 53.690 55.803 -0.039 0.000 0.885 249 Q CB 0.266 28.996 28.738 -0.015 0.000 1.311 249 Q HN 0.488 nan 8.270 nan 0.000 0.461 250 P HA 0.002 nan 4.420 nan 0.000 0.268 250 P C 0.474 177.753 177.300 -0.034 0.000 1.204 250 P CA -0.161 62.918 63.100 -0.035 0.000 0.768 250 P CB 0.519 32.205 31.700 -0.023 0.000 0.842 251 L N 3.725 124.918 121.223 -0.051 0.000 2.156 251 L HA -0.077 4.232 4.340 -0.053 0.000 0.208 251 L C 1.046 177.910 176.870 -0.010 0.000 1.095 251 L CA 1.537 56.344 54.840 -0.054 0.000 0.770 251 L CB -0.836 41.173 42.059 -0.084 0.000 0.914 251 L HN 0.430 nan 8.230 nan 0.000 0.439 252 K N -1.026 119.369 120.400 -0.007 0.000 1.882 252 K HA -0.345 3.944 4.320 -0.053 0.000 0.199 252 K C 0.304 176.913 176.600 0.014 0.000 1.562 252 K CA 1.762 58.053 56.287 0.006 0.000 0.515 252 K CB -1.371 31.140 32.500 0.018 0.000 0.682 252 K HN 0.298 nan 8.250 nan 0.000 0.843 253 N N 2.372 121.087 118.700 0.026 0.000 3.111 253 N HA 0.093 4.802 4.740 -0.053 0.000 0.302 253 N C -0.760 174.777 175.510 0.045 0.000 1.317 253 N CA 0.299 53.367 53.050 0.030 0.000 1.151 253 N CB 0.112 38.618 38.487 0.031 0.000 1.456 253 N HN 0.158 nan 8.380 nan 0.000 0.547 254 R N 0.438 120.965 120.500 0.045 0.000 2.744 254 R HA 0.336 4.644 4.340 -0.053 0.000 0.279 254 R C -0.790 175.541 176.300 0.052 0.000 0.977 254 R CA -0.915 55.228 56.100 0.070 0.000 0.906 254 R CB 1.837 32.206 30.300 0.114 0.000 1.197 254 R HN 0.300 nan 8.270 nan 0.000 0.463 255 Q N 2.646 122.491 119.800 0.074 0.000 2.340 255 Q HA 0.492 4.801 4.340 -0.053 0.000 0.268 255 Q C -0.896 175.162 176.000 0.097 0.000 1.031 255 Q CA -0.705 55.133 55.803 0.059 0.000 0.804 255 Q CB 1.804 30.571 28.738 0.048 0.000 1.286 255 Q HN 0.495 nan 8.270 nan 0.000 0.448 256 I N 2.504 123.116 120.570 0.070 0.000 2.365 256 I HA 0.305 4.443 4.170 -0.053 0.000 0.291 256 I C -0.147 176.047 176.117 0.127 0.000 1.004 256 I CA -0.582 60.791 61.300 0.122 0.000 1.311 256 I CB 1.134 39.146 38.000 0.020 0.000 1.401 256 I HN 0.530 nan 8.210 nan 0.000 0.491 257 K N 4.837 125.342 120.400 0.176 0.000 2.203 257 K HA 0.788 5.076 4.320 -0.053 0.000 0.251 257 K C -0.792 175.888 176.600 0.133 0.000 0.944 257 K CA -0.689 55.663 56.287 0.107 0.000 0.829 257 K CB 2.253 34.790 32.500 0.061 0.000 1.125 257 K HN 0.674 nan 8.250 nan 0.000 0.430 258 A N 0.653 123.464 122.820 -0.016 0.000 2.340 258 A HA 0.323 4.612 4.320 -0.053 0.000 0.331 258 A C 0.590 177.963 177.584 -0.352 0.000 1.140 258 A CA -0.624 51.278 52.037 -0.224 0.000 0.801 258 A CB 1.057 19.774 19.000 -0.473 0.000 1.234 258 A HN 0.773 nan 8.150 nan 0.000 0.469 259 S N 0.457 115.870 115.700 -0.478 0.000 2.575 259 S HA 0.337 4.776 4.470 -0.053 0.000 0.215 259 S C 0.120 174.743 174.600 0.038 0.000 0.966 259 S CA 0.196 58.156 58.200 -0.401 0.000 0.911 259 S CB -0.732 61.910 63.200 -0.930 0.000 0.780 259 S HN 1.131 nan 8.310 nan 0.000 0.514 260 F N -0.597 119.362 119.950 0.014 0.000 2.620 260 F HA 0.839 5.334 4.527 -0.053 0.000 0.320 260 F C -0.506 175.264 175.800 -0.051 0.000 1.069 260 F CA -1.562 56.440 58.000 0.003 0.000 0.953 260 F CB 1.170 40.073 39.000 -0.161 0.000 1.322 260 F HN -0.177 nan 8.300 nan 0.000 0.479 261 K N 0.000 120.252 120.400 -0.246 0.000 2.780 261 K HA 0.000 4.288 4.320 -0.053 0.000 0.191 261 K CA 0.000 56.048 56.287 -0.399 0.000 0.838 261 K CB 0.000 32.086 32.500 -0.690 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543