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 1thk_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFHVEFDD 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 0.000 175.122 175.328 -0.344 0.000 0.993 3 H CA 0.000 55.934 56.048 -0.190 0.000 1.023 3 H CB 0.000 29.660 29.762 -0.171 0.000 1.292 4 H N 1.904 120.868 119.070 -0.176 0.000 2.902 4 H HA 0.099 4.641 4.556 -0.024 0.000 0.297 4 H C -0.247 175.002 175.328 -0.132 0.000 1.406 4 H CA -0.080 55.960 56.048 -0.014 0.000 1.134 4 H CB 1.189 30.901 29.762 -0.083 0.000 1.833 4 H HN 0.590 nan 8.280 nan 0.000 0.527 5 W N 1.306 122.681 121.300 0.124 0.000 2.137 5 W HA 0.504 5.171 4.660 0.012 0.000 0.344 5 W C -0.427 176.032 176.519 -0.100 0.000 1.286 5 W CA 0.187 57.529 57.345 -0.006 0.000 1.240 5 W CB -0.227 29.077 29.460 -0.260 0.000 1.141 5 W HN 0.690 nan 8.180 nan 0.000 0.579 6 G N 1.437 110.321 108.800 0.140 0.000 2.588 6 G HA2 0.390 4.335 3.960 -0.025 0.000 0.281 6 G HA3 0.390 4.335 3.960 -0.025 0.000 0.281 6 G C -1.916 172.917 174.900 -0.112 0.000 1.223 6 G CA -0.768 44.211 45.100 -0.202 0.000 0.871 6 G HN 0.453 nan 8.290 nan 0.000 0.492 7 Y N 0.790 121.021 120.300 -0.116 0.000 2.706 7 Y HA 0.476 5.003 4.550 -0.037 0.000 0.255 7 Y C 1.447 177.249 175.900 -0.164 0.000 1.163 7 Y CA -0.181 57.869 58.100 -0.084 0.000 1.174 7 Y CB 1.001 39.409 38.460 -0.087 0.000 1.200 7 Y HN 0.662 nan 8.280 nan 0.000 0.544 8 G N 0.178 108.934 108.800 -0.073 0.000 2.557 8 G HA2 0.110 4.055 3.960 -0.025 0.000 0.292 8 G HA3 0.110 4.055 3.960 -0.025 0.000 0.292 8 G C 0.840 175.696 174.900 -0.074 0.000 1.237 8 G CA -0.481 44.577 45.100 -0.071 0.000 0.978 8 G HN 0.216 nan 8.290 nan 0.000 0.498 9 K N -1.214 119.114 120.400 -0.120 0.000 2.147 9 K HA -0.099 4.206 4.320 -0.025 0.000 0.205 9 K C 1.495 177.911 176.600 -0.307 0.000 1.049 9 K CA 1.128 57.281 56.287 -0.223 0.000 0.936 9 K CB -0.082 32.213 32.500 -0.341 0.000 0.722 9 K HN 0.590 nan 8.250 nan 0.000 0.446 10 H N -0.762 118.255 119.070 -0.090 0.000 2.575 10 H HA 0.068 4.608 4.556 -0.027 0.000 0.267 10 H C 0.435 175.435 175.328 -0.546 0.000 0.966 10 H CA 0.681 56.561 56.048 -0.280 0.000 1.165 10 H CB 0.562 30.232 29.762 -0.154 0.000 1.433 10 H HN 0.424 nan 8.280 nan 0.000 0.544 11 N N -0.210 118.371 118.700 -0.200 0.000 2.167 11 N HA 0.066 4.791 4.740 -0.025 0.000 0.234 11 N C 0.865 176.479 175.510 0.174 0.000 1.312 11 N CA 0.030 53.037 53.050 -0.072 0.000 0.861 11 N CB -0.127 38.275 38.487 -0.141 0.000 1.217 11 N HN 0.022 nan 8.380 nan 0.000 0.504 12 G N 1.391 110.255 108.800 0.107 0.000 2.631 12 G HA2 0.232 4.178 3.960 -0.025 0.000 0.271 12 G HA3 0.232 4.178 3.960 -0.025 0.000 0.271 12 G C -1.430 173.176 174.900 -0.491 0.000 1.302 12 G CA -0.932 44.136 45.100 -0.054 0.000 1.002 12 G HN -0.044 nan 8.290 nan 0.000 0.519 13 P HA -0.155 nan 4.420 nan 0.000 0.217 13 P C 1.782 178.587 177.300 -0.825 0.000 1.148 13 P CA 1.635 63.649 63.100 -1.810 0.000 0.834 13 P CB 0.153 31.132 31.700 -1.201 0.000 0.783 14 E N -1.514 118.422 120.200 -0.440 0.000 2.409 14 E HA -0.205 4.130 4.350 -0.025 0.000 0.198 14 E C 1.329 177.831 176.600 -0.163 0.000 1.024 14 E CA 1.345 57.590 56.400 -0.259 0.000 0.861 14 E CB -1.162 28.371 29.700 -0.278 0.000 0.788 14 E HN 0.486 nan 8.360 nan 0.000 0.521 15 H N -1.326 117.723 119.070 -0.033 0.000 2.639 15 H HA 0.052 4.594 4.556 -0.024 0.000 0.267 15 H C 1.186 176.617 175.328 0.171 0.000 0.958 15 H CA 0.235 56.330 56.048 0.078 0.000 1.221 15 H CB -0.010 29.827 29.762 0.125 0.000 1.446 15 H HN 0.179 nan 8.280 nan 0.000 0.512 16 W N 2.033 123.436 121.300 0.173 0.000 2.313 16 W HA -0.191 4.456 4.660 -0.023 0.000 0.293 16 W C 2.461 179.076 176.519 0.161 0.000 1.216 16 W CA 1.535 58.991 57.345 0.185 0.000 1.223 16 W CB -1.349 28.176 29.460 0.108 0.000 1.138 16 W HN 0.585 nan 8.180 nan 0.000 0.535 17 H N -0.731 118.534 119.070 0.326 0.000 2.457 17 H HA -0.057 4.485 4.556 -0.024 0.000 0.297 17 H C 1.819 177.226 175.328 0.133 0.000 1.092 17 H CA 1.935 58.104 56.048 0.201 0.000 1.309 17 H CB -0.716 29.113 29.762 0.112 0.000 1.382 17 H HN 0.054 nan 8.280 nan 0.000 0.535 18 K N 0.036 120.148 120.400 -0.481 0.000 2.097 18 K HA -0.103 4.202 4.320 -0.025 0.000 0.205 18 K C 1.186 177.685 176.600 -0.168 0.000 1.050 18 K CA 1.480 57.587 56.287 -0.299 0.000 0.938 18 K CB 0.163 32.496 32.500 -0.279 0.000 0.718 18 K HN 0.466 nan 8.250 nan 0.000 0.442 19 D N -0.864 119.419 120.400 -0.195 0.000 2.355 19 D HA 0.034 4.659 4.640 -0.025 0.000 0.206 19 D C -0.340 175.440 176.300 -0.867 0.000 1.010 19 D CA 0.669 54.361 54.000 -0.514 0.000 0.875 19 D CB 0.506 40.936 40.800 -0.617 0.000 0.966 19 D HN 0.032 nan 8.370 nan 0.000 0.512 20 F N 0.087 120.051 119.950 0.022 0.000 2.686 20 F HA 0.305 4.816 4.527 -0.027 0.000 0.365 20 F C -1.913 173.927 175.800 0.067 0.000 1.196 20 F CA -2.016 55.992 58.000 0.013 0.000 1.198 20 F CB 1.861 40.831 39.000 -0.051 0.000 1.454 20 F HN -0.264 nan 8.300 nan 0.000 0.539 21 P HA -0.220 nan 4.420 nan 0.000 0.217 21 P C 2.032 179.422 177.300 0.151 0.000 1.148 21 P CA 1.358 64.546 63.100 0.146 0.000 0.834 21 P CB 0.387 32.138 31.700 0.085 0.000 0.783 22 I N -1.234 119.426 120.570 0.150 0.000 2.850 22 I HA -0.206 3.949 4.170 -0.025 0.000 0.266 22 I C 1.744 177.941 176.117 0.132 0.000 1.257 22 I CA 0.574 61.946 61.300 0.120 0.000 1.465 22 I CB -0.181 37.879 38.000 0.100 0.000 1.091 22 I HN -0.096 nan 8.210 nan 0.000 0.467 23 A N 0.420 123.351 122.820 0.185 0.000 2.076 23 A HA -0.194 4.111 4.320 -0.025 0.000 0.220 23 A C 1.953 179.615 177.584 0.131 0.000 1.160 23 A CA 1.339 53.494 52.037 0.196 0.000 0.653 23 A CB -0.309 18.873 19.000 0.302 0.000 0.801 23 A HN 0.466 nan 8.150 nan 0.000 0.455 24 K N 0.002 120.465 120.400 0.105 0.000 2.498 24 K HA 0.230 4.535 4.320 -0.025 0.000 0.207 24 K C 0.917 177.546 176.600 0.049 0.000 1.033 24 K CA 0.067 56.384 56.287 0.050 0.000 1.138 24 K CB 0.508 33.017 32.500 0.014 0.000 0.860 24 K HN 0.391 nan 8.250 nan 0.000 0.490 25 G N 0.987 109.827 108.800 0.067 0.000 2.631 25 G HA2 -0.058 3.888 3.960 -0.025 0.000 0.271 25 G HA3 -0.058 3.888 3.960 -0.025 0.000 0.271 25 G C 0.584 175.518 174.900 0.056 0.000 1.302 25 G CA -0.311 44.826 45.100 0.062 0.000 1.002 25 G HN 0.118 nan 8.290 nan 0.000 0.519 26 E N -0.523 119.712 120.200 0.058 0.000 2.385 26 E HA -0.021 4.315 4.350 -0.025 0.000 0.194 26 E C 1.229 177.877 176.600 0.080 0.000 1.013 26 E CA 0.394 56.829 56.400 0.058 0.000 0.866 26 E CB 0.297 30.028 29.700 0.051 0.000 0.832 26 E HN 0.647 nan 8.360 nan 0.000 0.500 27 R N 0.789 121.348 120.500 0.099 0.000 2.782 27 R HA 0.292 4.617 4.340 -0.025 0.000 0.293 27 R C -0.050 176.351 176.300 0.168 0.000 1.333 27 R CA -0.398 55.787 56.100 0.142 0.000 1.479 27 R CB 0.421 30.805 30.300 0.140 0.000 1.306 27 R HN -0.213 nan 8.270 nan 0.000 0.654 28 Q N 0.898 120.784 119.800 0.143 0.000 2.260 28 Q HA 0.403 4.728 4.340 -0.025 0.000 0.242 28 Q C -0.398 175.699 176.000 0.161 0.000 0.932 28 Q CA -0.100 55.789 55.803 0.143 0.000 0.891 28 Q CB 2.106 30.904 28.738 0.101 0.000 1.222 28 Q HN 0.333 nan 8.270 nan 0.000 0.453 29 S N 1.846 117.636 115.700 0.151 0.000 2.599 29 S HA 0.658 5.113 4.470 -0.025 0.000 0.294 29 S C -2.364 172.216 174.600 -0.034 0.000 1.094 29 S CA -1.117 57.111 58.200 0.048 0.000 0.931 29 S CB 2.114 65.338 63.200 0.040 0.000 1.093 29 S HN 0.452 nan 8.310 nan 0.000 0.488 30 P HA 0.507 nan 4.420 nan 0.000 0.282 30 P C -0.966 176.137 177.300 -0.328 0.000 1.287 30 P CA -0.411 62.336 63.100 -0.589 0.000 0.792 30 P CB 0.597 31.800 31.700 -0.828 0.000 1.163 31 V N -4.376 115.318 119.914 -0.366 0.000 3.181 31 V HA 0.566 4.671 4.120 -0.025 0.000 0.308 31 V C -0.955 175.046 176.094 -0.155 0.000 1.214 31 V CA -1.090 61.070 62.300 -0.233 0.000 1.053 31 V CB 1.481 33.092 31.823 -0.354 0.000 1.069 31 V HN 0.452 nan 8.190 nan 0.000 0.441 32 D N 0.719 121.037 120.400 -0.137 0.000 2.225 32 D HA 0.466 5.091 4.640 -0.025 0.000 0.248 32 D C -0.389 175.812 176.300 -0.165 0.000 1.096 32 D CA -0.251 53.684 54.000 -0.108 0.000 0.863 32 D CB 1.037 41.782 40.800 -0.093 0.000 1.156 32 D HN 0.662 nan 8.370 nan 0.000 0.450 33 I N 3.489 123.945 120.570 -0.189 0.000 2.301 33 I HA 0.114 4.269 4.170 -0.025 0.000 0.292 33 I C 0.109 176.027 176.117 -0.331 0.000 1.046 33 I CA -0.487 60.611 61.300 -0.338 0.000 1.282 33 I CB 0.907 38.574 38.000 -0.555 0.000 1.409 33 I HN 0.374 nan 8.210 nan 0.000 0.484 34 D N 5.713 125.960 120.400 -0.255 0.000 2.393 34 D HA 0.024 4.649 4.640 -0.025 0.000 0.232 34 D C 1.461 177.630 176.300 -0.218 0.000 1.192 34 D CA -0.173 53.726 54.000 -0.169 0.000 0.882 34 D CB 1.244 41.992 40.800 -0.087 0.000 1.038 34 D HN 0.667 nan 8.370 nan 0.000 0.499 35 T N 1.280 115.669 114.554 -0.276 0.000 2.897 35 T HA -0.202 4.133 4.350 -0.025 0.000 0.271 35 T C 1.256 175.780 174.700 -0.294 0.000 1.084 35 T CA 1.242 63.159 62.100 -0.305 0.000 1.123 35 T CB -0.364 68.334 68.868 -0.284 0.000 0.865 35 T HN 0.491 nan 8.240 nan 0.000 0.496 36 H N -0.131 118.919 119.070 -0.034 0.000 2.563 36 H HA 0.275 4.816 4.556 -0.025 0.000 0.264 36 H C 1.993 177.307 175.328 -0.023 0.000 0.957 36 H CA 1.036 57.074 56.048 -0.016 0.000 1.173 36 H CB 0.346 30.100 29.762 -0.014 0.000 1.420 36 H HN 0.341 nan 8.280 nan 0.000 0.551 37 T N -0.320 114.259 114.554 0.040 0.000 3.014 37 T HA 0.294 4.629 4.350 -0.025 0.000 0.250 37 T C 1.048 175.742 174.700 -0.011 0.000 1.060 37 T CA 0.273 62.382 62.100 0.013 0.000 1.040 37 T CB 0.089 68.954 68.868 -0.006 0.000 0.971 37 T HN 0.350 nan 8.240 nan 0.000 0.497 38 A N 2.019 124.814 122.820 -0.042 0.000 2.477 38 A HA 0.406 4.711 4.320 -0.025 0.000 0.246 38 A C 0.252 177.843 177.584 0.013 0.000 1.078 38 A CA -0.035 51.987 52.037 -0.025 0.000 0.770 38 A CB 0.133 19.101 19.000 -0.054 0.000 1.011 38 A HN 0.305 nan 8.150 nan 0.000 0.494 39 K N 2.031 122.449 120.400 0.030 0.000 2.213 39 K HA 0.309 4.614 4.320 -0.025 0.000 0.270 39 K C -1.092 175.532 176.600 0.039 0.000 1.002 39 K CA -0.548 55.761 56.287 0.036 0.000 0.868 39 K CB 0.614 33.129 32.500 0.024 0.000 1.093 39 K HN 0.672 nan 8.250 nan 0.000 0.454 40 Y N 3.915 124.166 120.300 -0.082 0.000 2.569 40 Y HA 0.039 4.574 4.550 -0.025 0.000 0.332 40 Y C -0.518 175.342 175.900 -0.067 0.000 1.120 40 Y CA -0.054 57.975 58.100 -0.118 0.000 1.416 40 Y CB 0.534 38.921 38.460 -0.122 0.000 1.210 40 Y HN 0.538 nan 8.280 nan 0.000 0.528 41 D N 8.931 128.970 120.400 -0.601 0.000 2.460 41 D HA 0.268 4.894 4.640 -0.025 0.000 0.232 41 D C -2.174 173.683 176.300 -0.738 0.000 1.079 41 D CA -2.184 51.504 54.000 -0.521 0.000 0.864 41 D CB 1.912 42.579 40.800 -0.223 0.000 1.048 41 D HN 0.369 nan 8.370 nan 0.000 0.523 42 P HA -0.123 nan 4.420 nan 0.000 0.221 42 P C 1.215 178.385 177.300 -0.217 0.000 1.145 42 P CA 0.881 63.690 63.100 -0.486 0.000 0.795 42 P CB 0.243 31.800 31.700 -0.239 0.000 0.775 43 S N -1.805 113.788 115.700 -0.178 0.000 2.562 43 S HA 0.031 4.486 4.470 -0.025 0.000 0.221 43 S C 0.741 175.305 174.600 -0.059 0.000 0.975 43 S CA -0.011 58.136 58.200 -0.088 0.000 0.918 43 S CB -1.059 62.103 63.200 -0.063 0.000 0.772 43 S HN 0.045 nan 8.310 nan 0.000 0.531 44 L N 2.616 123.791 121.223 -0.081 0.000 2.418 44 L HA 0.260 4.585 4.340 -0.025 0.000 0.274 44 L C 0.532 177.423 176.870 0.034 0.000 1.135 44 L CA -0.221 54.618 54.840 -0.001 0.000 0.870 44 L CB 0.578 42.630 42.059 -0.012 0.000 1.154 44 L HN 0.266 nan 8.230 nan 0.000 0.462 45 K N 5.663 126.100 120.400 0.062 0.000 2.202 45 K HA 0.340 4.645 4.320 -0.025 0.000 0.264 45 K C -2.324 174.340 176.600 0.107 0.000 1.010 45 K CA -1.482 54.838 56.287 0.055 0.000 0.940 45 K CB 0.970 33.484 32.500 0.024 0.000 0.983 45 K HN 0.182 nan 8.250 nan 0.000 0.475 46 P HA -0.008 nan 4.420 nan 0.000 0.269 46 P C -0.742 176.590 177.300 0.054 0.000 1.215 46 P CA -0.028 63.131 63.100 0.098 0.000 0.780 46 P CB 0.452 32.175 31.700 0.039 0.000 0.898 47 L N 1.175 122.424 121.223 0.044 0.000 2.417 47 L HA 0.242 4.567 4.340 -0.025 0.000 0.268 47 L C 0.808 177.603 176.870 -0.124 0.000 1.158 47 L CA 0.306 55.076 54.840 -0.116 0.000 0.819 47 L CB 0.604 42.540 42.059 -0.206 0.000 1.112 47 L HN 0.347 nan 8.230 nan 0.000 0.458 48 S N 2.362 117.962 115.700 -0.166 0.000 2.669 48 S HA 0.497 4.952 4.470 -0.025 0.000 0.315 48 S C -0.774 173.689 174.600 -0.228 0.000 1.106 48 S CA -0.628 57.477 58.200 -0.159 0.000 1.107 48 S CB 0.818 63.948 63.200 -0.117 0.000 0.990 48 S HN 0.270 nan 8.310 nan 0.000 0.471 49 V N 4.998 124.744 119.914 -0.280 0.000 2.347 49 V HA 0.476 4.581 4.120 -0.025 0.000 0.280 49 V C -0.108 175.753 176.094 -0.388 0.000 1.021 49 V CA -0.570 61.453 62.300 -0.461 0.000 0.847 49 V CB 1.471 32.919 31.823 -0.624 0.000 0.990 49 V HN 0.858 nan 8.190 nan 0.000 0.444 50 S N 5.050 120.576 115.700 -0.290 0.000 2.426 50 S HA 0.448 4.903 4.470 -0.025 0.000 0.236 50 S C -0.294 174.362 174.600 0.093 0.000 1.368 50 S CA -0.373 57.767 58.200 -0.100 0.000 1.154 50 S CB 0.140 63.315 63.200 -0.041 0.000 1.037 50 S HN 0.659 nan 8.310 nan 0.000 0.481 51 Y N 1.581 121.859 120.300 -0.036 0.000 2.531 51 Y HA 0.112 4.649 4.550 -0.022 0.000 0.249 51 Y C 1.818 177.709 175.900 -0.015 0.000 1.168 51 Y CA -1.475 56.605 58.100 -0.033 0.000 1.226 51 Y CB -0.307 38.127 38.460 -0.044 0.000 1.177 51 Y HN 0.558 nan 8.280 nan 0.000 0.527 52 D N -0.463 120.012 120.400 0.125 0.000 2.182 52 D HA -0.194 4.431 4.640 -0.025 0.000 0.201 52 D C 0.912 177.251 176.300 0.065 0.000 0.986 52 D CA 1.153 55.195 54.000 0.070 0.000 0.847 52 D CB 0.032 40.853 40.800 0.035 0.000 0.942 52 D HN 0.268 nan 8.370 nan 0.000 0.467 53 Q N 0.246 120.091 119.800 0.074 0.000 2.204 53 Q HA 0.356 4.681 4.340 -0.025 0.000 0.209 53 Q C 0.133 176.184 176.000 0.086 0.000 0.861 53 Q CA -0.238 55.604 55.803 0.065 0.000 0.971 53 Q CB 0.932 29.701 28.738 0.051 0.000 1.095 53 Q HN 0.322 nan 8.270 nan 0.000 0.486 54 A N 1.094 123.977 122.820 0.104 0.000 2.540 54 A HA 0.199 4.504 4.320 -0.025 0.000 0.239 54 A C 0.083 177.800 177.584 0.221 0.000 1.061 54 A CA 0.627 52.755 52.037 0.153 0.000 0.758 54 A CB 0.223 19.290 19.000 0.111 0.000 0.991 54 A HN 0.092 nan 8.150 nan 0.000 0.502 55 T N 2.624 117.357 114.554 0.299 0.000 2.991 55 T HA 0.429 4.764 4.350 -0.025 0.000 0.347 55 T C 0.222 174.996 174.700 0.123 0.000 1.122 55 T CA -0.032 62.177 62.100 0.182 0.000 1.062 55 T CB 0.420 69.356 68.868 0.114 0.000 1.043 55 T HN 0.947 nan 8.240 nan 0.000 0.491 56 S N 3.121 118.762 115.700 -0.097 0.000 2.592 56 S HA 0.531 4.986 4.470 -0.025 0.000 0.271 56 S C 0.845 175.302 174.600 -0.238 0.000 1.326 56 S CA -0.760 57.115 58.200 -0.543 0.000 1.024 56 S CB 0.912 63.796 63.200 -0.526 0.000 0.921 56 S HN 0.572 nan 8.310 nan 0.000 0.527 57 L N 0.220 121.307 121.223 -0.227 0.000 2.638 57 L HA 0.501 4.826 4.340 -0.025 0.000 0.195 57 L C 1.151 177.997 176.870 -0.040 0.000 1.065 57 L CA -0.088 54.698 54.840 -0.090 0.000 0.859 57 L CB 0.153 42.179 42.059 -0.055 0.000 1.269 57 L HN 0.730 nan 8.230 nan 0.000 0.484 58 R N -0.028 120.442 120.500 -0.051 0.000 2.734 58 R HA 0.552 4.878 4.340 -0.025 0.000 0.271 58 R C -2.082 174.177 176.300 -0.068 0.000 1.021 58 R CA -0.584 55.510 56.100 -0.010 0.000 0.893 58 R CB 2.836 33.119 30.300 -0.030 0.000 1.244 58 R HN 0.020 nan 8.270 nan 0.000 0.464 59 I N 4.443 124.946 120.570 -0.111 0.000 2.569 59 I HA 0.543 4.698 4.170 -0.025 0.000 0.296 59 I C -1.499 174.532 176.117 -0.143 0.000 1.028 59 I CA -0.981 60.180 61.300 -0.232 0.000 1.082 59 I CB 1.693 39.352 38.000 -0.568 0.000 1.264 59 I HN 0.661 nan 8.210 nan 0.000 0.429 60 L N 4.436 125.609 121.223 -0.082 0.000 2.518 60 L HA 0.640 4.965 4.340 -0.025 0.000 0.257 60 L C -1.715 175.142 176.870 -0.021 0.000 0.980 60 L CA -0.898 53.903 54.840 -0.065 0.000 0.837 60 L CB 1.891 43.905 42.059 -0.075 0.000 1.410 60 L HN 0.503 nan 8.230 nan 0.000 0.410 61 N N 1.604 120.286 118.700 -0.030 0.000 2.457 61 N HA 0.242 4.967 4.740 -0.025 0.000 0.250 61 N C -0.458 175.020 175.510 -0.052 0.000 0.982 61 N CA -0.406 52.647 53.050 0.005 0.000 0.941 61 N CB 1.046 39.538 38.487 0.009 0.000 1.120 61 N HN 0.873 nan 8.380 nan 0.000 0.505 62 N N 2.824 121.460 118.700 -0.106 0.000 2.235 62 N HA 0.187 4.912 4.740 -0.025 0.000 0.209 62 N C 1.034 176.489 175.510 -0.092 0.000 1.122 62 N CA 0.241 53.205 53.050 -0.142 0.000 0.845 62 N CB 0.243 38.567 38.487 -0.271 0.000 1.004 62 N HN 0.646 nan 8.380 nan 0.000 0.499 63 G N -2.065 106.730 108.800 -0.008 0.000 2.217 63 G HA2 -0.388 3.557 3.960 -0.025 0.000 0.246 63 G HA3 -0.388 3.557 3.960 -0.025 0.000 0.246 63 G C 0.768 175.770 174.900 0.171 0.000 0.990 63 G CA 0.865 45.999 45.100 0.056 0.000 0.627 63 G HN 0.842 nan 8.290 nan 0.000 0.522 64 H N -1.332 117.816 119.070 0.129 0.000 2.788 64 H HA 0.922 5.463 4.556 -0.025 0.000 0.262 64 H C 1.364 176.854 175.328 0.271 0.000 0.968 64 H CA 2.171 58.401 56.048 0.303 0.000 1.218 64 H CB 0.447 30.400 29.762 0.318 0.000 1.443 64 H HN 2.113 nan 8.280 nan 0.000 0.478 65 A N -0.701 122.223 122.820 0.174 0.000 2.457 65 A HA 0.550 4.855 4.320 -0.025 0.000 0.305 65 A C -1.745 175.998 177.584 0.265 0.000 1.110 65 A CA -0.142 52.009 52.037 0.189 0.000 0.616 65 A CB -0.285 18.785 19.000 0.118 0.000 1.371 65 A HN 1.062 nan 8.150 nan 0.000 0.525 66 F N -0.255 119.886 119.950 0.318 0.000 2.469 66 F HA 0.858 5.358 4.527 -0.046 0.000 0.332 66 F C -0.372 175.631 175.800 0.340 0.000 1.103 66 F CA -0.429 57.666 58.000 0.158 0.000 0.979 66 F CB 1.015 40.000 39.000 -0.026 0.000 1.137 66 F HN 0.602 nan 8.300 nan 0.000 0.463 67 H N 2.064 121.174 119.070 0.065 0.000 2.524 67 H HA 0.645 5.204 4.556 0.004 0.000 0.353 67 H C -1.197 174.027 175.328 -0.174 0.000 1.136 67 H CA -1.424 54.585 56.048 -0.065 0.000 1.193 67 H CB 2.620 32.346 29.762 -0.059 0.000 1.558 67 H HN 0.559 nan 8.280 nan 0.000 0.515 68 V N 3.649 123.367 119.914 -0.326 0.000 2.334 68 V HA 0.102 4.207 4.120 -0.025 0.000 0.281 68 V C -0.037 175.858 176.094 -0.331 0.000 1.016 68 V CA -0.562 61.434 62.300 -0.508 0.000 0.832 68 V CB 1.059 32.264 31.823 -1.030 0.000 0.999 68 V HN 0.769 nan 8.190 nan 0.000 0.439 69 E N 4.022 124.096 120.200 -0.210 0.000 2.266 69 E HA 0.594 4.929 4.350 -0.025 0.000 0.277 69 E C -1.298 175.190 176.600 -0.186 0.000 1.018 69 E CA -0.364 55.994 56.400 -0.070 0.000 0.840 69 E CB 1.724 31.403 29.700 -0.035 0.000 1.082 69 E HN 0.473 nan 8.360 nan 0.000 0.395 70 F N 0.443 120.390 119.950 -0.005 0.000 2.575 70 F HA 0.170 4.683 4.527 -0.024 0.000 0.330 70 F C 0.442 176.266 175.800 0.040 0.000 1.056 70 F CA -1.054 56.961 58.000 0.025 0.000 0.964 70 F CB 1.050 40.057 39.000 0.012 0.000 1.258 70 F HN 0.275 nan 8.300 nan 0.000 0.484 71 D N 1.542 122.082 120.400 0.234 0.000 2.339 71 D HA 0.076 4.701 4.640 -0.025 0.000 0.256 71 D C -0.266 176.148 176.300 0.190 0.000 1.214 71 D CA -0.033 54.066 54.000 0.165 0.000 0.877 71 D CB 0.531 41.402 40.800 0.119 0.000 1.111 71 D HN 0.569 nan 8.370 nan 0.000 0.478 72 D N 1.096 121.624 120.400 0.214 0.000 2.670 72 D HA -0.042 4.583 4.640 -0.025 0.000 0.255 72 D C 0.811 177.274 176.300 0.272 0.000 1.286 72 D CA -0.277 53.875 54.000 0.253 0.000 0.830 72 D CB -0.273 40.797 40.800 0.449 0.000 1.065 72 D HN 0.179 nan 8.370 nan 0.000 0.486 73 S N -1.079 114.732 115.700 0.184 0.000 2.562 73 S HA 0.063 4.518 4.470 -0.025 0.000 0.221 73 S C 0.676 175.346 174.600 0.118 0.000 0.975 73 S CA 0.006 58.303 58.200 0.160 0.000 0.918 73 S CB -0.003 63.265 63.200 0.113 0.000 0.772 73 S HN 0.307 nan 8.310 nan 0.000 0.531 74 Q N -0.113 119.739 119.800 0.087 0.000 2.565 74 Q HA 0.326 4.651 4.340 -0.025 0.000 0.294 74 Q C -1.812 174.193 176.000 0.008 0.000 1.005 74 Q CA -0.925 54.904 55.803 0.044 0.000 0.771 74 Q CB 0.974 29.736 28.738 0.041 0.000 1.486 74 Q HN 0.063 nan 8.270 nan 0.000 0.422 75 D N 1.674 122.064 120.400 -0.016 0.000 2.671 75 D HA 0.052 4.678 4.640 -0.025 0.000 0.228 75 D C 0.234 176.532 176.300 -0.003 0.000 1.102 75 D CA 0.455 54.433 54.000 -0.037 0.000 1.044 75 D CB 0.412 41.183 40.800 -0.048 0.000 1.113 75 D HN 0.307 nan 8.370 nan 0.000 0.480 76 K N 0.291 120.701 120.400 0.017 0.000 2.067 76 K HA 0.108 4.413 4.320 -0.025 0.000 0.203 76 K C 0.828 177.462 176.600 0.056 0.000 1.048 76 K CA 0.511 56.823 56.287 0.041 0.000 0.954 76 K CB 0.502 33.040 32.500 0.063 0.000 0.737 76 K HN 0.104 nan 8.250 nan 0.000 0.444 77 A N 1.840 124.687 122.820 0.045 0.000 2.363 77 A HA 0.478 4.783 4.320 -0.025 0.000 0.296 77 A C -0.528 177.141 177.584 0.141 0.000 1.237 77 A CA -0.688 51.410 52.037 0.101 0.000 0.773 77 A CB 0.721 19.649 19.000 -0.120 0.000 1.153 77 A HN 0.043 nan 8.150 nan 0.000 0.473 78 V N 0.564 120.590 119.914 0.187 0.000 3.074 78 V HA 0.917 5.022 4.120 -0.025 0.000 0.314 78 V C -1.091 175.039 176.094 0.061 0.000 1.117 78 V CA -1.048 61.325 62.300 0.122 0.000 1.014 78 V CB 1.770 33.597 31.823 0.007 0.000 1.057 78 V HN 0.967 nan 8.190 nan 0.000 0.438 79 L N 2.373 123.576 121.223 -0.034 0.000 2.362 79 L HA 0.825 5.150 4.340 -0.025 0.000 0.275 79 L C -0.349 176.423 176.870 -0.163 0.000 0.998 79 L CA 0.009 54.707 54.840 -0.236 0.000 0.820 79 L CB 1.435 43.133 42.059 -0.603 0.000 1.270 79 L HN 0.974 nan 8.230 nan 0.000 0.415 80 K N 2.856 123.152 120.400 -0.172 0.000 2.399 80 K HA 0.899 5.204 4.320 -0.025 0.000 0.260 80 K C -0.243 176.268 176.600 -0.147 0.000 1.049 80 K CA -0.666 55.553 56.287 -0.113 0.000 0.890 80 K CB 1.636 34.093 32.500 -0.071 0.000 1.430 80 K HN 0.897 nan 8.250 nan 0.000 0.459 81 G N -0.074 108.665 108.800 -0.102 0.000 2.593 81 G HA2 0.077 4.022 3.960 -0.025 0.000 0.237 81 G HA3 0.077 4.022 3.960 -0.025 0.000 0.237 81 G C 0.491 175.318 174.900 -0.122 0.000 1.312 81 G CA 0.054 45.100 45.100 -0.090 0.000 0.896 81 G HN 1.337 nan 8.290 nan 0.000 0.574 82 G N -0.828 107.929 108.800 -0.073 0.000 2.583 82 G HA2 -0.038 3.908 3.960 -0.025 0.000 0.292 82 G HA3 -0.038 3.908 3.960 -0.025 0.000 0.292 82 G C -0.432 174.463 174.900 -0.009 0.000 1.203 82 G CA 1.639 46.709 45.100 -0.051 0.000 0.987 82 G HN 1.622 nan 8.290 nan 0.000 0.554 83 P HA 0.295 nan 4.420 nan 0.000 0.262 83 P C 0.565 177.830 177.300 -0.058 0.000 1.304 83 P CA 0.098 63.192 63.100 -0.011 0.000 0.859 83 P CB 0.005 31.720 31.700 0.025 0.000 1.310 84 L N 0.468 121.622 121.223 -0.116 0.000 2.375 84 L HA 0.384 4.709 4.340 -0.025 0.000 0.271 84 L C 0.314 177.189 176.870 0.008 0.000 1.107 84 L CA -0.250 54.530 54.840 -0.101 0.000 0.806 84 L CB 0.547 42.448 42.059 -0.264 0.000 1.146 84 L HN -0.224 nan 8.230 nan 0.000 0.447 85 D N 2.462 122.918 120.400 0.094 0.000 2.440 85 D HA 0.546 5.171 4.640 -0.025 0.000 0.239 85 D C 0.278 176.642 176.300 0.106 0.000 1.084 85 D CA 0.288 54.332 54.000 0.072 0.000 0.843 85 D CB 1.952 42.782 40.800 0.050 0.000 1.097 85 D HN 0.776 nan 8.370 nan 0.000 0.531 86 G N 1.825 110.658 108.800 0.055 0.000 2.592 86 G HA2 -0.137 3.808 3.960 -0.025 0.000 0.684 86 G HA3 -0.137 3.808 3.960 -0.025 0.000 0.684 86 G C -0.541 174.390 174.900 0.052 0.000 1.291 86 G CA -0.988 44.112 45.100 0.000 0.000 0.891 86 G HN 0.354 nan 8.290 nan 0.000 0.544 87 T N 0.816 115.331 114.554 -0.065 0.000 2.799 87 T HA 0.612 4.948 4.350 -0.025 0.000 0.286 87 T C -0.979 173.630 174.700 -0.151 0.000 0.973 87 T CA 0.126 62.198 62.100 -0.046 0.000 1.035 87 T CB 1.085 69.891 68.868 -0.104 0.000 0.932 87 T HN 0.482 nan 8.240 nan 0.000 0.469 88 Y N 1.830 122.024 120.300 -0.178 0.000 2.328 88 Y HA 0.453 4.987 4.550 -0.026 0.000 0.336 88 Y C 0.777 176.564 175.900 -0.190 0.000 0.960 88 Y CA -1.099 56.889 58.100 -0.187 0.000 1.134 88 Y CB 1.210 39.592 38.460 -0.130 0.000 1.166 88 Y HN 0.376 nan 8.280 nan 0.000 0.464 89 R N 2.653 122.953 120.500 -0.333 0.000 2.349 89 R HA 0.392 4.717 4.340 -0.025 0.000 0.299 89 R C -0.892 175.307 176.300 -0.167 0.000 1.027 89 R CA -1.128 54.775 56.100 -0.328 0.000 0.958 89 R CB 1.204 31.099 30.300 -0.675 0.000 1.047 89 R HN 0.543 nan 8.270 nan 0.000 0.468 90 L N 4.078 125.252 121.223 -0.082 0.000 2.410 90 L HA 0.099 4.424 4.340 -0.025 0.000 0.273 90 L C 0.509 177.287 176.870 -0.154 0.000 1.152 90 L CA 0.809 55.434 54.840 -0.359 0.000 0.855 90 L CB 0.539 42.233 42.059 -0.608 0.000 1.129 90 L HN 0.816 nan 8.230 nan 0.000 0.463 91 I N 2.351 122.896 120.570 -0.041 0.000 3.718 91 I HA 0.198 4.353 4.170 -0.025 0.000 0.297 91 I C -0.282 175.918 176.117 0.138 0.000 1.220 91 I CA 0.069 61.455 61.300 0.143 0.000 1.381 91 I CB 0.289 38.426 38.000 0.230 0.000 1.238 91 I HN 0.901 nan 8.210 nan 0.000 0.448 92 Q N 0.472 120.308 119.800 0.059 0.000 2.633 92 Q HA 0.409 4.734 4.340 -0.025 0.000 0.289 92 Q C -1.285 174.772 176.000 0.095 0.000 0.940 92 Q CA -0.795 55.082 55.803 0.124 0.000 0.785 92 Q CB 1.503 30.267 28.738 0.043 0.000 1.467 92 Q HN 0.161 nan 8.270 nan 0.000 0.401 93 F N -1.151 118.835 119.950 0.060 0.000 2.613 93 F HA 0.910 5.427 4.527 -0.018 0.000 0.310 93 F C -1.101 174.578 175.800 -0.200 0.000 1.085 93 F CA -0.576 57.343 58.000 -0.135 0.000 0.945 93 F CB 1.915 40.836 39.000 -0.131 0.000 1.298 93 F HN 0.893 nan 8.300 nan 0.000 0.455 94 H N -0.287 118.731 119.070 -0.086 0.000 2.960 94 H HA 0.658 5.203 4.556 -0.019 0.000 0.323 94 H C -2.236 172.832 175.328 -0.434 0.000 1.326 94 H CA -1.049 54.796 56.048 -0.339 0.000 1.124 94 H CB 1.786 31.154 29.762 -0.656 0.000 1.853 94 H HN 0.645 nan 8.280 nan 0.000 0.536 95 F N -0.775 119.001 119.950 -0.290 0.000 2.654 95 F HA 0.520 5.028 4.527 -0.032 0.000 0.334 95 F C -0.435 175.272 175.800 -0.154 0.000 1.078 95 F CA -0.646 57.285 58.000 -0.115 0.000 0.986 95 F CB 1.744 40.827 39.000 0.139 0.000 1.362 95 F HN 0.552 nan 8.300 nan 0.000 0.498 96 H N -0.730 118.656 119.070 0.527 0.000 2.840 96 H HA 0.438 4.981 4.556 -0.022 0.000 0.340 96 H C -1.484 174.124 175.328 0.467 0.000 1.004 96 H CA -0.928 55.289 56.048 0.282 0.000 1.288 96 H CB 1.256 31.148 29.762 0.216 0.000 1.607 96 H HN 0.650 nan 8.280 nan 0.000 0.522 97 W N 2.024 123.568 121.300 0.407 0.000 3.040 97 W HA 0.870 5.503 4.660 -0.044 0.000 0.344 97 W C -0.502 176.232 176.519 0.357 0.000 1.201 97 W CA -1.366 56.186 57.345 0.344 0.000 1.119 97 W CB 0.584 30.268 29.460 0.373 0.000 1.478 97 W HN 0.688 nan 8.180 nan 0.000 0.586 98 G N -0.399 108.696 108.800 0.490 0.000 2.820 98 G HA2 0.419 4.364 3.960 -0.025 0.000 0.291 98 G HA3 0.419 4.364 3.960 -0.025 0.000 0.291 98 G C 0.136 175.276 174.900 0.401 0.000 1.323 98 G CA -0.424 44.921 45.100 0.409 0.000 1.055 98 G HN 0.885 nan 8.290 nan 0.000 0.520 99 S N -1.517 114.372 115.700 0.315 0.000 2.528 99 S HA 0.310 4.765 4.470 -0.025 0.000 0.219 99 S C 0.616 175.327 174.600 0.185 0.000 0.985 99 S CA 0.077 58.424 58.200 0.245 0.000 0.914 99 S CB -0.325 62.998 63.200 0.205 0.000 0.776 99 S HN 0.315 nan 8.310 nan 0.000 0.526 100 L N 0.521 121.847 121.223 0.172 0.000 2.415 100 L HA 0.477 4.802 4.340 -0.025 0.000 0.256 100 L C -0.171 176.757 176.870 0.097 0.000 1.010 100 L CA -0.918 53.990 54.840 0.113 0.000 0.826 100 L CB 1.571 43.685 42.059 0.092 0.000 1.405 100 L HN -0.184 nan 8.230 nan 0.000 0.410 101 D N 1.133 121.570 120.400 0.061 0.000 2.310 101 D HA -0.080 4.545 4.640 -0.025 0.000 0.212 101 D C 1.692 178.003 176.300 0.019 0.000 0.965 101 D CA 1.235 55.262 54.000 0.045 0.000 0.879 101 D CB 0.108 40.923 40.800 0.025 0.000 0.921 101 D HN 0.830 nan 8.370 nan 0.000 0.510 102 G N 0.072 108.876 108.800 0.006 0.000 2.848 102 G HA2 -0.041 3.904 3.960 -0.025 0.000 0.208 102 G HA3 -0.041 3.904 3.960 -0.025 0.000 0.208 102 G C 0.537 175.391 174.900 -0.076 0.000 1.152 102 G CA 0.075 45.154 45.100 -0.036 0.000 0.789 102 G HN 0.375 nan 8.290 nan 0.000 0.531 103 Q N -3.585 116.176 119.800 -0.066 0.000 2.590 103 Q HA 0.604 4.929 4.340 -0.025 0.000 0.295 103 Q C 0.108 175.978 176.000 -0.217 0.000 0.973 103 Q CA -0.528 55.145 55.803 -0.216 0.000 0.768 103 Q CB 1.462 30.105 28.738 -0.158 0.000 1.479 103 Q HN 0.372 nan 8.270 nan 0.000 0.419 104 G N 0.472 108.903 108.800 -0.615 0.000 3.211 104 G HA2 -0.165 3.780 3.960 -0.025 0.000 0.202 104 G HA3 -0.165 3.780 3.960 -0.025 0.000 0.202 104 G C 0.068 174.823 174.900 -0.242 0.000 1.035 104 G CA 0.075 44.966 45.100 -0.348 0.000 0.846 104 G HN 1.132 nan 8.290 nan 0.000 0.464 105 S N 0.522 116.138 115.700 -0.140 0.000 2.603 105 S HA 0.602 5.057 4.470 -0.025 0.000 0.268 105 S C 0.840 175.459 174.600 0.033 0.000 1.317 105 S CA 0.586 58.870 58.200 0.140 0.000 1.012 105 S CB 2.062 65.508 63.200 0.410 0.000 0.926 105 S HN 0.373 nan 8.310 nan 0.000 0.539 106 E N 0.656 120.981 120.200 0.209 0.000 2.079 106 E HA 0.035 4.370 4.350 -0.025 0.000 0.191 106 E C -0.088 176.541 176.600 0.048 0.000 0.961 106 E CA 0.516 56.996 56.400 0.133 0.000 0.823 106 E CB -0.179 29.573 29.700 0.086 0.000 0.789 106 E HN 0.765 nan 8.360 nan 0.000 0.459 107 H N 0.599 119.802 119.070 0.222 0.000 2.607 107 H HA 0.163 4.704 4.556 -0.026 0.000 0.367 107 H C 0.067 175.569 175.328 0.289 0.000 1.181 107 H CA 0.423 56.604 56.048 0.221 0.000 1.402 107 H CB 1.011 30.946 29.762 0.289 0.000 1.474 107 H HN 0.018 nan 8.280 nan 0.000 0.596 108 T N -1.204 113.486 114.554 0.228 0.000 2.906 108 T HA 0.608 4.943 4.350 -0.025 0.000 0.295 108 T C -0.951 173.740 174.700 -0.016 0.000 1.075 108 T CA -1.013 61.113 62.100 0.044 0.000 1.005 108 T CB 1.185 70.025 68.868 -0.047 0.000 1.136 108 T HN 0.274 nan 8.240 nan 0.000 0.498 109 V N 2.394 122.238 119.914 -0.118 0.000 2.350 109 V HA 0.365 4.470 4.120 -0.025 0.000 0.285 109 V C -0.438 175.572 176.094 -0.141 0.000 1.014 109 V CA -0.628 61.578 62.300 -0.156 0.000 0.831 109 V CB 0.772 32.541 31.823 -0.090 0.000 1.000 109 V HN 1.121 nan 8.190 nan 0.000 0.433 110 D N 4.836 125.153 120.400 -0.140 0.000 2.708 110 D HA -0.178 4.447 4.640 -0.025 0.000 0.236 110 D C 1.054 177.304 176.300 -0.084 0.000 1.146 110 D CA 0.947 54.895 54.000 -0.087 0.000 0.662 110 D CB -0.430 40.342 40.800 -0.047 0.000 1.059 110 D HN 0.847 nan 8.370 nan 0.000 0.428 111 K N -2.788 117.555 120.400 -0.095 0.000 3.547 111 K HA -0.266 4.039 4.320 -0.025 0.000 0.309 111 K C 0.576 177.098 176.600 -0.129 0.000 1.324 111 K CA 1.357 57.589 56.287 -0.092 0.000 0.988 111 K CB -1.360 31.099 32.500 -0.068 0.000 1.261 111 K HN 0.583 nan 8.250 nan 0.000 0.444 112 K N 2.385 122.681 120.400 -0.174 0.000 2.322 112 K HA 0.153 4.458 4.320 -0.025 0.000 0.283 112 K C -0.365 176.025 176.600 -0.350 0.000 1.042 112 K CA -0.000 56.122 56.287 -0.274 0.000 0.958 112 K CB 0.590 32.883 32.500 -0.346 0.000 0.984 112 K HN -0.019 nan 8.250 nan 0.000 0.473 113 K N 3.185 123.375 120.400 -0.350 0.000 2.138 113 K HA 0.223 4.528 4.320 -0.025 0.000 0.263 113 K C -0.961 175.391 176.600 -0.413 0.000 0.965 113 K CA -0.677 55.421 56.287 -0.315 0.000 0.868 113 K CB 0.983 33.314 32.500 -0.282 0.000 1.083 113 K HN 0.397 nan 8.250 nan 0.000 0.443 114 Y N -0.346 119.865 120.300 -0.148 0.000 2.519 114 Y HA 0.236 4.770 4.550 -0.026 0.000 0.324 114 Y C 1.253 177.149 175.900 -0.007 0.000 1.214 114 Y CA -0.293 57.772 58.100 -0.059 0.000 1.260 114 Y CB 1.358 39.828 38.460 0.016 0.000 1.311 114 Y HN 0.744 nan 8.280 nan 0.000 0.505 115 A N 0.891 123.846 122.820 0.224 0.000 2.015 115 A HA 0.373 4.678 4.320 -0.025 0.000 0.219 115 A C 0.726 178.457 177.584 0.244 0.000 1.163 115 A CA 1.629 53.766 52.037 0.165 0.000 0.646 115 A CB -0.512 18.567 19.000 0.130 0.000 0.806 115 A HN 0.764 nan 8.150 nan 0.000 0.448 116 A N -1.742 121.273 122.820 0.325 0.000 2.566 116 A HA 0.653 4.958 4.320 -0.025 0.000 0.290 116 A C -1.053 176.794 177.584 0.439 0.000 1.071 116 A CA -0.238 52.054 52.037 0.425 0.000 0.658 116 A CB 0.684 19.983 19.000 0.498 0.000 1.285 116 A HN 0.217 nan 8.150 nan 0.000 0.427 117 E N 0.031 120.496 120.200 0.440 0.000 2.290 117 E HA 0.519 4.854 4.350 -0.025 0.000 0.274 117 E C -1.990 174.682 176.600 0.121 0.000 0.889 117 E CA -0.652 55.917 56.400 0.282 0.000 0.760 117 E CB 1.775 31.633 29.700 0.264 0.000 1.206 117 E HN 0.783 nan 8.360 nan 0.000 0.419 118 L N 4.589 125.803 121.223 -0.014 0.000 2.289 118 L HA 0.432 4.757 4.340 -0.025 0.000 0.285 118 L C -1.491 175.266 176.870 -0.189 0.000 1.049 118 L CA -0.089 54.531 54.840 -0.368 0.000 0.804 118 L CB 1.007 42.810 42.059 -0.425 0.000 1.195 118 L HN 0.628 nan 8.230 nan 0.000 0.428 119 H N 5.555 124.396 119.070 -0.382 0.000 2.587 119 H HA 0.472 5.013 4.556 -0.026 0.000 0.325 119 H C -1.070 174.078 175.328 -0.300 0.000 1.012 119 H CA -0.849 55.040 56.048 -0.265 0.000 1.213 119 H CB 1.461 31.057 29.762 -0.277 0.000 1.431 119 H HN 0.500 nan 8.280 nan 0.000 0.492 120 L N 4.671 125.883 121.223 -0.018 0.000 2.262 120 L HA 0.262 4.587 4.340 -0.025 0.000 0.288 120 L C -0.451 176.379 176.870 -0.065 0.000 1.035 120 L CA -0.701 54.114 54.840 -0.042 0.000 0.820 120 L CB 1.190 43.270 42.059 0.034 0.000 1.204 120 L HN 0.367 nan 8.230 nan 0.000 0.424 121 V N 2.813 122.656 119.914 -0.119 0.000 2.432 121 V HA 0.344 4.449 4.120 -0.025 0.000 0.275 121 V C -0.421 175.606 176.094 -0.112 0.000 1.043 121 V CA -0.605 61.684 62.300 -0.017 0.000 0.925 121 V CB 0.751 32.637 31.823 0.106 0.000 0.985 121 V HN 0.620 nan 8.190 nan 0.000 0.466 122 H N 3.383 122.534 119.070 0.135 0.000 2.690 122 H HA 0.656 5.198 4.556 -0.022 0.000 0.368 122 H C -0.703 174.860 175.328 0.392 0.000 1.150 122 H CA -0.725 55.434 56.048 0.185 0.000 1.174 122 H CB 1.584 31.407 29.762 0.102 0.000 1.684 122 H HN 0.785 nan 8.280 nan 0.000 0.538 123 W N 0.991 122.517 121.300 0.376 0.000 2.761 123 W HA 0.425 5.070 4.660 -0.025 0.000 0.340 123 W C -0.664 175.853 176.519 -0.003 0.000 1.072 123 W CA -0.924 56.579 57.345 0.264 0.000 1.215 123 W CB 0.956 30.586 29.460 0.282 0.000 1.420 123 W HN 0.452 nan 8.180 nan 0.000 0.519 124 N N 3.250 121.907 118.700 -0.071 0.000 2.427 124 N HA -0.019 4.706 4.740 -0.025 0.000 0.269 124 N C 0.706 176.104 175.510 -0.186 0.000 1.235 124 N CA 0.615 53.272 53.050 -0.655 0.000 0.934 124 N CB 0.816 38.975 38.487 -0.546 0.000 1.121 124 N HN 0.540 nan 8.380 nan 0.000 0.480 128 Y N 0.913 121.265 120.300 0.086 0.000 2.461 128 Y HA 0.303 4.838 4.550 -0.025 0.000 0.277 128 Y C 1.629 177.580 175.900 0.085 0.000 1.182 128 Y CA 0.795 58.938 58.100 0.070 0.000 1.276 128 Y CB 0.798 39.277 38.460 0.032 0.000 1.087 128 Y HN 0.440 nan 8.280 nan 0.000 0.519 129 G N 0.710 109.682 108.800 0.287 0.000 2.779 129 G HA2 -0.369 3.577 3.960 -0.025 0.000 0.230 129 G HA3 -0.369 3.577 3.960 -0.025 0.000 0.230 129 G C -0.038 174.918 174.900 0.093 0.000 1.243 129 G CA 0.821 46.054 45.100 0.222 0.000 0.769 129 G HN 0.528 nan 8.290 nan 0.000 0.516 130 D N -2.140 118.118 120.400 -0.237 0.000 2.599 130 D HA 0.559 5.184 4.640 -0.025 0.000 0.252 130 D C 0.534 176.282 176.300 -0.919 0.000 1.232 130 D CA -0.276 53.253 54.000 -0.784 0.000 0.819 130 D CB 0.022 40.619 40.800 -0.339 0.000 1.401 130 D HN 0.261 nan 8.370 nan 0.000 0.429 131 F N 1.174 120.335 119.950 -1.315 0.000 2.091 131 F HA 0.022 4.536 4.527 -0.021 0.000 0.299 131 F C 2.211 177.787 175.800 -0.373 0.000 1.103 131 F CA 2.581 60.073 58.000 -0.847 0.000 1.228 131 F CB -0.526 38.085 39.000 -0.648 0.000 0.984 131 F HN 0.543 nan 8.300 nan 0.000 0.477 132 G N 0.359 109.014 108.800 -0.242 0.000 2.469 132 G HA2 -0.261 3.684 3.960 -0.025 0.000 0.220 132 G HA3 -0.261 3.684 3.960 -0.025 0.000 0.220 132 G C 1.766 176.507 174.900 -0.265 0.000 1.136 132 G CA 0.902 45.874 45.100 -0.214 0.000 0.759 132 G HN 0.228 nan 8.290 nan 0.000 0.562 133 K N 0.735 120.991 120.400 -0.241 0.000 2.116 133 K HA 0.204 4.509 4.320 -0.025 0.000 0.203 133 K C 2.898 179.312 176.600 -0.309 0.000 1.052 133 K CA 0.960 57.123 56.287 -0.206 0.000 0.952 133 K CB -0.756 31.688 32.500 -0.094 0.000 0.729 133 K HN 0.243 nan 8.250 nan 0.000 0.446 134 A N 1.784 124.434 122.820 -0.284 0.000 1.908 134 A HA -0.152 4.154 4.320 -0.025 0.000 0.218 134 A C 2.308 179.676 177.584 -0.361 0.000 1.181 134 A CA 2.144 54.028 52.037 -0.255 0.000 0.627 134 A CB -0.950 18.053 19.000 0.006 0.000 0.818 134 A HN 0.164 nan 8.150 nan 0.000 0.445 135 V N -2.576 117.050 119.914 -0.479 0.000 2.867 135 V HA -0.199 3.906 4.120 -0.025 0.000 0.260 135 V C 1.580 177.513 176.094 -0.269 0.000 1.099 135 V CA 2.055 64.114 62.300 -0.402 0.000 1.122 135 V CB -1.065 30.463 31.823 -0.492 0.000 0.708 135 V HN 0.646 nan 8.190 nan 0.000 0.490 136 Q N -0.029 119.600 119.800 -0.285 0.000 2.320 136 Q HA 0.211 4.536 4.340 -0.025 0.000 0.201 136 Q C 0.009 175.861 176.000 -0.246 0.000 0.910 136 Q CA 0.044 55.714 55.803 -0.223 0.000 0.946 136 Q CB 0.296 28.915 28.738 -0.199 0.000 1.062 136 Q HN 0.644 nan 8.270 nan 0.000 0.503 137 Q N 0.248 119.856 119.800 -0.319 0.000 2.345 137 Q HA 0.209 4.534 4.340 -0.025 0.000 0.268 137 Q C -1.885 174.034 176.000 -0.135 0.000 1.054 137 Q CA -2.221 53.396 55.803 -0.311 0.000 0.835 137 Q CB 1.361 29.675 28.738 -0.706 0.000 1.339 137 Q HN -0.083 nan 8.270 nan 0.000 0.447 138 P HA -0.138 nan 4.420 nan 0.000 0.220 138 P C 0.118 177.445 177.300 0.046 0.000 1.148 138 P CA 1.344 64.446 63.100 0.004 0.000 0.803 138 P CB 0.417 32.130 31.700 0.022 0.000 0.782 139 D N -1.461 118.998 120.400 0.099 0.000 2.670 139 D HA 0.140 4.765 4.640 -0.025 0.000 0.255 139 D C 1.552 178.032 176.300 0.299 0.000 1.286 139 D CA -0.466 53.647 54.000 0.189 0.000 0.830 139 D CB -0.847 40.080 40.800 0.212 0.000 1.065 139 D HN 0.014 nan 8.370 nan 0.000 0.486 140 G N 0.360 109.265 108.800 0.175 0.000 2.403 140 G HA2 0.097 4.042 3.960 -0.025 0.000 0.216 140 G HA3 0.097 4.042 3.960 -0.025 0.000 0.216 140 G C 0.693 175.766 174.900 0.289 0.000 1.154 140 G CA 0.353 45.565 45.100 0.187 0.000 0.784 140 G HN 0.289 nan 8.290 nan 0.000 0.538 141 L N -0.349 121.014 121.223 0.234 0.000 2.323 141 L HA 0.746 5.071 4.340 -0.025 0.000 0.265 141 L C -0.601 176.337 176.870 0.114 0.000 1.012 141 L CA -1.163 53.835 54.840 0.264 0.000 0.820 141 L CB 2.452 44.573 42.059 0.103 0.000 1.334 141 L HN 0.036 nan 8.230 nan 0.000 0.427 142 A N 1.866 124.706 122.820 0.033 0.000 2.375 142 A HA 0.699 5.004 4.320 -0.025 0.000 0.291 142 A C -1.020 176.416 177.584 -0.247 0.000 1.160 142 A CA -0.416 51.425 52.037 -0.326 0.000 0.747 142 A CB 1.264 19.797 19.000 -0.778 0.000 1.170 142 A HN 0.338 nan 8.150 nan 0.000 0.458 143 V N 3.345 122.961 119.914 -0.498 0.000 2.398 143 V HA 0.374 4.479 4.120 -0.025 0.000 0.286 143 V C -0.380 175.512 176.094 -0.337 0.000 1.026 143 V CA -0.559 61.444 62.300 -0.494 0.000 0.868 143 V CB 1.398 32.541 31.823 -1.132 0.000 0.982 143 V HN 0.793 nan 8.190 nan 0.000 0.443 144 L N 5.117 126.286 121.223 -0.090 0.000 2.260 144 L HA 0.759 5.084 4.340 -0.025 0.000 0.289 144 L C 0.592 177.501 176.870 0.064 0.000 1.057 144 L CA 0.405 55.227 54.840 -0.031 0.000 0.811 144 L CB 0.783 42.852 42.059 0.017 0.000 1.184 144 L HN 0.717 nan 8.230 nan 0.000 0.429 145 G N 6.422 115.289 108.800 0.112 0.000 2.343 145 G HA2 0.631 4.576 3.960 -0.025 0.000 0.319 145 G HA3 0.631 4.576 3.960 -0.025 0.000 0.319 145 G C -0.899 173.934 174.900 -0.111 0.000 1.126 145 G CA -0.418 44.773 45.100 0.151 0.000 0.889 145 G HN 0.581 nan 8.290 nan 0.000 0.457 146 I N 1.724 122.214 120.570 -0.133 0.000 2.466 146 I HA 0.318 4.473 4.170 -0.025 0.000 0.289 146 I C -0.803 175.207 176.117 -0.178 0.000 1.026 146 I CA -0.676 60.514 61.300 -0.183 0.000 1.078 146 I CB 2.068 40.028 38.000 -0.068 0.000 1.249 146 I HN 0.248 nan 8.210 nan 0.000 0.429 147 F N 5.932 125.849 119.950 -0.054 0.000 2.389 147 F HA 0.409 4.921 4.527 -0.025 0.000 0.337 147 F C -0.047 175.681 175.800 -0.119 0.000 1.112 147 F CA -0.395 57.493 58.000 -0.187 0.000 1.192 147 F CB 0.642 39.186 39.000 -0.760 0.000 1.185 147 F HN 0.157 nan 8.300 nan 0.000 0.552 148 L N 3.224 124.580 121.223 0.223 0.000 2.341 148 L HA 0.454 4.779 4.340 -0.025 0.000 0.278 148 L C -0.392 176.618 176.870 0.233 0.000 1.005 148 L CA -0.675 54.285 54.840 0.198 0.000 0.818 148 L CB 1.772 43.971 42.059 0.234 0.000 1.259 148 L HN 0.609 nan 8.230 nan 0.000 0.418 149 K N 2.047 122.562 120.400 0.191 0.000 2.328 149 K HA 0.813 5.118 4.320 -0.025 0.000 0.246 149 K C -1.230 175.433 176.600 0.106 0.000 0.955 149 K CA -0.916 55.501 56.287 0.216 0.000 0.817 149 K CB 2.038 34.693 32.500 0.258 0.000 1.208 149 K HN 0.171 nan 8.250 nan 0.000 0.432 150 V N 1.778 121.737 119.914 0.074 0.000 2.461 150 V HA 0.497 4.602 4.120 -0.025 0.000 0.275 150 V C 0.583 176.691 176.094 0.024 0.000 1.047 150 V CA 0.693 63.009 62.300 0.027 0.000 0.955 150 V CB 0.347 32.176 31.823 0.009 0.000 0.988 150 V HN 1.118 nan 8.190 nan 0.000 0.471 151 G N 3.563 112.370 108.800 0.012 0.000 3.183 151 G HA2 0.185 4.130 3.960 -0.025 0.000 0.140 151 G HA3 0.185 4.130 3.960 -0.025 0.000 0.140 151 G C -0.245 174.657 174.900 0.003 0.000 1.209 151 G CA -0.096 45.011 45.100 0.012 0.000 1.438 151 G HN 0.550 nan 8.290 nan 0.000 0.700 152 S N 0.845 116.550 115.700 0.008 0.000 2.592 152 S HA 0.626 5.081 4.470 -0.025 0.000 0.271 152 S C 0.651 175.252 174.600 0.001 0.000 1.326 152 S CA 0.221 58.424 58.200 0.004 0.000 1.024 152 S CB 1.300 64.505 63.200 0.009 0.000 0.921 152 S HN 1.170 nan 8.310 nan 0.000 0.527 153 A N 1.830 124.648 122.820 -0.002 0.000 2.407 153 A HA 0.428 4.733 4.320 -0.025 0.000 0.248 153 A C 0.131 177.723 177.584 0.013 0.000 1.082 153 A CA -0.167 51.867 52.037 -0.004 0.000 0.785 153 A CB 0.056 19.052 19.000 -0.005 0.000 1.020 153 A HN 0.563 nan 8.150 nan 0.000 0.489 154 K N 2.681 123.094 120.400 0.022 0.000 2.292 154 K HA 0.452 4.757 4.320 -0.025 0.000 0.270 154 K C -2.274 174.365 176.600 0.065 0.000 1.062 154 K CA -2.228 54.089 56.287 0.049 0.000 0.916 154 K CB 1.059 33.602 32.500 0.071 0.000 1.166 154 K HN 0.287 nan 8.250 nan 0.000 0.458 155 P HA -0.165 nan 4.420 nan 0.000 0.216 155 P C 0.896 178.257 177.300 0.102 0.000 1.157 155 P CA 1.404 64.542 63.100 0.064 0.000 0.880 155 P CB 0.225 31.951 31.700 0.044 0.000 0.791 156 G N -0.988 107.878 108.800 0.111 0.000 2.535 156 G HA2 -0.187 3.758 3.960 -0.025 0.000 0.218 156 G HA3 -0.187 3.758 3.960 -0.025 0.000 0.218 156 G C 1.289 176.382 174.900 0.321 0.000 1.122 156 G CA 0.206 45.402 45.100 0.160 0.000 0.769 156 G HN 0.243 nan 8.290 nan 0.000 0.549 157 L N -0.501 120.886 121.223 0.273 0.000 2.477 157 L HA 0.313 4.638 4.340 -0.025 0.000 0.220 157 L C 2.492 179.517 176.870 0.258 0.000 1.106 157 L CA 0.950 55.984 54.840 0.324 0.000 0.851 157 L CB 0.016 42.212 42.059 0.229 0.000 0.994 157 L HN 0.150 nan 8.230 nan 0.000 0.462 158 Q N 0.428 120.342 119.800 0.190 0.000 2.112 158 Q HA -0.253 4.072 4.340 -0.025 0.000 0.206 158 Q C 2.098 178.198 176.000 0.168 0.000 0.987 158 Q CA 1.964 57.848 55.803 0.135 0.000 0.858 158 Q CB -0.116 28.680 28.738 0.097 0.000 0.905 158 Q HN 0.455 nan 8.270 nan 0.000 0.420 159 K N -1.036 119.522 120.400 0.263 0.000 2.152 159 K HA -0.120 4.185 4.320 -0.025 0.000 0.206 159 K C 1.929 178.725 176.600 0.328 0.000 1.048 159 K CA 1.397 57.867 56.287 0.305 0.000 0.933 159 K CB -0.061 32.685 32.500 0.411 0.000 0.721 159 K HN 0.101 nan 8.250 nan 0.000 0.447 160 V N 1.083 121.156 119.914 0.265 0.000 2.323 160 V HA -0.198 3.907 4.120 -0.025 0.000 0.244 160 V C 2.343 178.356 176.094 -0.136 0.000 1.041 160 V CA 1.710 64.013 62.300 0.003 0.000 1.025 160 V CB -0.328 31.526 31.823 0.053 0.000 0.656 160 V HN 0.219 nan 8.190 nan 0.000 0.451 161 V N -1.537 118.367 119.914 -0.016 0.000 2.407 161 V HA -0.208 3.897 4.120 -0.025 0.000 0.248 161 V C 2.002 178.042 176.094 -0.089 0.000 1.055 161 V CA 2.238 64.502 62.300 -0.061 0.000 1.049 161 V CB -0.921 30.900 31.823 -0.004 0.000 0.662 161 V HN 0.449 nan 8.190 nan 0.000 0.455 162 D N 1.070 121.453 120.400 -0.029 0.000 2.264 162 D HA -0.068 4.557 4.640 -0.025 0.000 0.208 162 D C 2.071 178.342 176.300 -0.050 0.000 0.966 162 D CA 1.801 55.788 54.000 -0.022 0.000 0.864 162 D CB 0.202 41.017 40.800 0.025 0.000 0.933 162 D HN 0.679 nan 8.370 nan 0.000 0.499 163 V N -1.910 117.950 119.914 -0.089 0.000 3.650 163 V HA 0.107 4.212 4.120 -0.025 0.000 0.271 163 V C 2.119 178.076 176.094 -0.230 0.000 1.281 163 V CA 0.179 62.405 62.300 -0.124 0.000 1.120 163 V CB -0.601 31.159 31.823 -0.105 0.000 0.856 163 V HN 0.030 nan 8.190 nan 0.000 0.443 164 L N 0.169 121.211 121.223 -0.302 0.000 2.127 164 L HA -0.126 4.199 4.340 -0.025 0.000 0.211 164 L C 2.415 179.153 176.870 -0.220 0.000 1.089 164 L CA 1.851 56.474 54.840 -0.361 0.000 0.757 164 L CB -0.812 40.996 42.059 -0.418 0.000 0.899 164 L HN 0.330 nan 8.230 nan 0.000 0.434 165 D N -0.214 120.095 120.400 -0.151 0.000 2.218 165 D HA -0.136 4.489 4.640 -0.025 0.000 0.204 165 D C 2.272 178.519 176.300 -0.089 0.000 0.976 165 D CA 1.691 55.631 54.000 -0.101 0.000 0.853 165 D CB 0.073 40.830 40.800 -0.071 0.000 0.939 165 D HN 0.410 nan 8.370 nan 0.000 0.481 166 S N 0.306 115.946 115.700 -0.100 0.000 2.562 166 S HA -0.018 4.437 4.470 -0.025 0.000 0.221 166 S C 1.492 176.039 174.600 -0.089 0.000 0.975 166 S CA -0.166 57.986 58.200 -0.080 0.000 0.918 166 S CB -0.394 62.765 63.200 -0.067 0.000 0.772 166 S HN 0.438 nan 8.310 nan 0.000 0.531 167 I N -2.427 118.071 120.570 -0.120 0.000 3.083 167 I HA 0.502 4.657 4.170 -0.025 0.000 0.336 167 I C 0.985 177.045 176.117 -0.094 0.000 1.497 167 I CA -0.756 60.478 61.300 -0.109 0.000 0.936 167 I CB 0.461 38.375 38.000 -0.144 0.000 1.671 167 I HN -0.053 nan 8.210 nan 0.000 0.535 168 K N 1.793 122.147 120.400 -0.078 0.000 2.063 168 K HA -0.067 4.238 4.320 -0.025 0.000 0.208 168 K C 0.839 177.422 176.600 -0.029 0.000 1.048 168 K CA 1.955 58.208 56.287 -0.058 0.000 0.928 168 K CB 0.057 32.529 32.500 -0.046 0.000 0.713 168 K HN 0.703 nan 8.250 nan 0.000 0.442 169 T N -1.309 113.232 114.554 -0.022 0.000 2.945 169 T HA 0.229 4.564 4.350 -0.025 0.000 0.286 169 T C -0.500 174.197 174.700 -0.004 0.000 1.025 169 T CA -1.083 61.015 62.100 -0.004 0.000 1.039 169 T CB 1.819 70.685 68.868 -0.002 0.000 1.068 169 T HN 0.093 nan 8.240 nan 0.000 0.497 170 K N 0.254 120.660 120.400 0.011 0.000 2.511 170 K HA 0.307 4.612 4.320 -0.025 0.000 0.280 170 K C 1.402 177.990 176.600 -0.019 0.000 1.008 170 K CA 1.241 57.528 56.287 0.001 0.000 1.050 170 K CB -0.643 31.863 32.500 0.009 0.000 0.889 170 K HN 1.086 nan 8.250 nan 0.000 0.484 171 G N 3.120 111.900 108.800 -0.034 0.000 2.279 171 G HA2 -0.200 3.745 3.960 -0.025 0.000 0.223 171 G HA3 -0.200 3.745 3.960 -0.025 0.000 0.223 171 G C -0.340 174.537 174.900 -0.039 0.000 1.015 171 G CA -0.246 44.831 45.100 -0.038 0.000 0.621 171 G HN 0.547 nan 8.290 nan 0.000 0.506 172 K N 1.673 122.050 120.400 -0.037 0.000 2.326 172 K HA 0.565 4.870 4.320 -0.025 0.000 0.275 172 K C 0.526 177.094 176.600 -0.054 0.000 1.018 172 K CA 0.753 57.015 56.287 -0.042 0.000 0.962 172 K CB 1.368 33.842 32.500 -0.044 0.000 0.953 172 K HN 0.922 nan 8.250 nan 0.000 0.475 173 S N -0.293 115.375 115.700 -0.052 0.000 2.588 173 S HA 0.870 5.325 4.470 -0.025 0.000 0.275 173 S C -1.259 173.309 174.600 -0.052 0.000 1.130 173 S CA -0.894 57.270 58.200 -0.059 0.000 0.855 173 S CB 2.239 65.408 63.200 -0.050 0.000 1.116 173 S HN 0.643 nan 8.310 nan 0.000 0.472 174 A N 0.927 123.715 122.820 -0.053 0.000 2.594 174 A HA 0.677 4.982 4.320 -0.025 0.000 0.295 174 A C -1.470 176.121 177.584 0.012 0.000 1.071 174 A CA -0.842 51.179 52.037 -0.026 0.000 0.685 174 A CB 0.958 19.936 19.000 -0.036 0.000 1.285 174 A HN 0.806 nan 8.150 nan 0.000 0.405 175 D N 0.437 120.856 120.400 0.032 0.000 2.455 175 D HA 0.310 4.935 4.640 -0.025 0.000 0.241 175 D C -1.259 175.132 176.300 0.152 0.000 1.138 175 D CA 1.391 55.423 54.000 0.054 0.000 0.877 175 D CB 0.654 41.471 40.800 0.027 0.000 1.187 175 D HN 0.326 nan 8.370 nan 0.000 0.451 176 F N 2.068 121.967 119.950 -0.085 0.000 3.050 176 F HA 0.095 4.615 4.527 -0.013 0.000 0.382 176 F C -0.192 175.561 175.800 -0.077 0.000 1.246 176 F CA -0.589 57.357 58.000 -0.090 0.000 1.217 176 F CB 0.632 39.542 39.000 -0.150 0.000 1.795 176 F HN 0.088 nan 8.300 nan 0.000 0.622 177 T N -0.622 113.805 114.554 -0.211 0.000 2.944 177 T HA 0.397 4.732 4.350 -0.025 0.000 0.284 177 T C 0.264 174.837 174.700 -0.212 0.000 1.010 177 T CA -0.452 61.542 62.100 -0.178 0.000 1.025 177 T CB 1.399 70.214 68.868 -0.088 0.000 1.079 177 T HN 0.485 nan 8.240 nan 0.000 0.516 178 N N -1.090 117.540 118.700 -0.117 0.000 2.735 178 N HA -0.178 4.547 4.740 -0.025 0.000 0.248 178 N C -1.106 174.359 175.510 -0.074 0.000 1.083 178 N CA 0.501 53.505 53.050 -0.077 0.000 0.703 178 N CB -1.748 36.696 38.487 -0.071 0.000 1.005 178 N HN 0.643 nan 8.380 nan 0.000 0.550 179 F N 1.393 121.216 119.950 -0.212 0.000 2.411 179 F HA 0.354 4.871 4.527 -0.016 0.000 0.350 179 F C 0.156 176.020 175.800 0.106 0.000 1.114 179 F CA -1.177 56.752 58.000 -0.119 0.000 1.135 179 F CB 0.810 39.714 39.000 -0.161 0.000 1.120 179 F HN -0.035 nan 8.300 nan 0.000 0.495 180 D N 8.639 128.606 120.400 -0.721 0.000 2.396 180 D HA 0.235 4.861 4.640 -0.025 0.000 0.225 180 D C -1.720 174.231 176.300 -0.582 0.000 1.121 180 D CA -2.161 51.586 54.000 -0.422 0.000 0.853 180 D CB 1.777 42.421 40.800 -0.259 0.000 1.043 180 D HN 0.335 nan 8.370 nan 0.000 0.500 181 P HA -0.063 nan 4.420 nan 0.000 0.230 181 P C 0.999 178.325 177.300 0.043 0.000 1.158 181 P CA 0.324 63.429 63.100 0.009 0.000 0.769 181 P CB 0.446 32.130 31.700 -0.027 0.000 0.807 182 R N -0.185 120.349 120.500 0.058 0.000 2.237 182 R HA 0.005 4.330 4.340 -0.025 0.000 0.219 182 R C 2.372 178.680 176.300 0.013 0.000 1.080 182 R CA 1.142 57.291 56.100 0.081 0.000 0.995 182 R CB -0.843 29.490 30.300 0.055 0.000 0.875 182 R HN 0.238 nan 8.270 nan 0.000 0.462 183 G N 0.119 108.896 108.800 -0.039 0.000 2.848 183 G HA2 -0.057 3.888 3.960 -0.025 0.000 0.208 183 G HA3 -0.057 3.888 3.960 -0.025 0.000 0.208 183 G C 1.086 176.018 174.900 0.053 0.000 1.152 183 G CA 0.034 45.129 45.100 -0.009 0.000 0.789 183 G HN 0.172 nan 8.290 nan 0.000 0.531 184 L N 0.003 121.262 121.223 0.061 0.000 2.693 184 L HA 0.399 4.724 4.340 -0.025 0.000 0.235 184 L C 0.361 177.255 176.870 0.040 0.000 1.127 184 L CA -0.170 54.716 54.840 0.077 0.000 0.914 184 L CB 0.162 42.248 42.059 0.045 0.000 1.193 184 L HN 0.042 nan 8.230 nan 0.000 0.502 185 L N 1.891 123.131 121.223 0.027 0.000 2.334 185 L HA 0.379 4.704 4.340 -0.025 0.000 0.277 185 L C -1.815 175.052 176.870 -0.005 0.000 1.075 185 L CA -1.767 53.075 54.840 0.003 0.000 0.804 185 L CB 0.646 42.698 42.059 -0.012 0.000 1.174 185 L HN -0.135 nan 8.230 nan 0.000 0.438 186 P HA 0.056 nan 4.420 nan 0.000 0.277 186 P C 0.157 177.435 177.300 -0.036 0.000 1.271 186 P CA -0.458 62.629 63.100 -0.022 0.000 0.795 186 P CB 1.054 32.736 31.700 -0.031 0.000 1.101 187 E N 0.038 120.215 120.200 -0.038 0.000 2.047 187 E HA -0.088 4.247 4.350 -0.025 0.000 0.191 187 E C 0.601 177.165 176.600 -0.061 0.000 0.987 187 E CA 0.676 57.049 56.400 -0.044 0.000 0.799 187 E CB -0.083 29.593 29.700 -0.040 0.000 0.752 187 E HN 0.388 nan 8.360 nan 0.000 0.449 188 S N -0.602 115.051 115.700 -0.079 0.000 2.585 188 S HA 0.276 4.731 4.470 -0.025 0.000 0.277 188 S C 0.416 174.954 174.600 -0.103 0.000 1.241 188 S CA -0.695 57.443 58.200 -0.103 0.000 1.041 188 S CB 1.089 64.199 63.200 -0.150 0.000 0.987 188 S HN 0.325 nan 8.310 nan 0.000 0.512 189 L N 2.615 123.787 121.223 -0.085 0.000 2.818 189 L HA 0.321 4.647 4.340 -0.025 0.000 0.243 189 L C -0.141 176.738 176.870 0.016 0.000 1.185 189 L CA -0.300 54.515 54.840 -0.042 0.000 0.988 189 L CB 0.031 42.073 42.059 -0.029 0.000 1.292 189 L HN 0.549 nan 8.230 nan 0.000 0.519 190 D N 1.214 121.532 120.400 -0.136 0.000 2.443 190 D HA 0.203 4.828 4.640 -0.025 0.000 0.239 190 D C -0.449 175.728 176.300 -0.205 0.000 1.136 190 D CA 0.779 54.629 54.000 -0.249 0.000 0.879 190 D CB 0.816 41.229 40.800 -0.645 0.000 1.195 190 D HN 0.112 nan 8.370 nan 0.000 0.443 191 Y N -1.564 118.661 120.300 -0.124 0.000 2.705 191 Y HA 0.621 5.157 4.550 -0.024 0.000 0.332 191 Y C -1.573 174.310 175.900 -0.028 0.000 1.221 191 Y CA -1.450 56.564 58.100 -0.143 0.000 1.059 191 Y CB 1.063 39.494 38.460 -0.049 0.000 1.298 191 Y HN 0.222 nan 8.280 nan 0.000 0.459 192 W N 0.696 122.274 121.300 0.463 0.000 2.689 192 W HA 0.648 5.292 4.660 -0.026 0.000 0.340 192 W C -0.811 175.968 176.519 0.434 0.000 1.060 192 W CA -0.808 56.741 57.345 0.340 0.000 1.218 192 W CB 2.253 31.875 29.460 0.269 0.000 1.410 192 W HN 0.727 nan 8.180 nan 0.000 0.528 193 T N 2.533 117.444 114.554 0.596 0.000 2.916 193 T HA 0.672 5.007 4.350 -0.025 0.000 0.305 193 T C -1.751 173.222 174.700 0.455 0.000 1.119 193 T CA -0.217 62.161 62.100 0.464 0.000 1.008 193 T CB 1.381 70.464 68.868 0.357 0.000 1.129 193 T HN 0.327 nan 8.240 nan 0.000 0.480 194 Y N 1.822 122.266 120.300 0.240 0.000 2.624 194 Y HA 0.771 5.305 4.550 -0.026 0.000 0.334 194 Y C -3.279 172.759 175.900 0.230 0.000 1.155 194 Y CA -2.550 55.669 58.100 0.197 0.000 1.046 194 Y CB 0.622 39.184 38.460 0.170 0.000 1.316 194 Y HN 0.403 nan 8.280 nan 0.000 0.457 195 P HA 0.502 nan 4.420 nan 0.000 0.286 195 P C -0.473 176.881 177.300 0.089 0.000 1.269 195 P CA 0.414 63.539 63.100 0.042 0.000 0.787 195 P CB 1.945 33.709 31.700 0.106 0.000 0.920 196 G N 1.769 110.625 108.800 0.093 0.000 3.003 196 G HA2 0.652 4.597 3.960 -0.025 0.000 0.243 196 G HA3 0.652 4.597 3.960 -0.025 0.000 0.243 196 G C -0.899 174.171 174.900 0.283 0.000 1.176 196 G CA -0.345 44.924 45.100 0.281 0.000 0.812 196 G HN 0.653 nan 8.290 nan 0.000 0.584 197 S N -1.570 114.380 115.700 0.416 0.000 2.732 197 S HA 0.729 5.184 4.470 -0.025 0.000 0.293 197 S C -0.600 174.235 174.600 0.392 0.000 1.159 197 S CA -0.773 57.601 58.200 0.290 0.000 0.847 197 S CB 0.973 64.291 63.200 0.196 0.000 1.169 197 S HN 0.594 nan 8.310 nan 0.000 0.501 198 L N 1.403 122.757 121.223 0.218 0.000 2.452 198 L HA 0.316 4.641 4.340 -0.025 0.000 0.267 198 L C 1.607 178.632 176.870 0.258 0.000 1.188 198 L CA -0.030 54.949 54.840 0.232 0.000 0.821 198 L CB 0.892 43.011 42.059 0.099 0.000 1.102 198 L HN 1.093 nan 8.230 nan 0.000 0.470 199 T N -3.569 111.188 114.554 0.339 0.000 3.122 199 T HA 0.085 4.420 4.350 -0.025 0.000 0.250 199 T C 0.475 175.316 174.700 0.235 0.000 1.067 199 T CA -0.005 62.273 62.100 0.296 0.000 0.966 199 T CB -0.338 68.724 68.868 0.323 0.000 1.002 199 T HN 0.721 nan 8.240 nan 0.000 0.542 200 T N -1.023 113.530 114.554 -0.001 0.000 2.907 200 T HA 0.642 4.977 4.350 -0.025 0.000 0.292 200 T C -3.379 170.810 174.700 -0.852 0.000 1.043 200 T CA -2.464 59.330 62.100 -0.509 0.000 1.003 200 T CB 1.766 70.470 68.868 -0.274 0.000 1.084 200 T HN -0.236 nan 8.240 nan 0.000 0.483 201 P HA 0.125 nan 4.420 nan 0.000 0.266 201 P C -1.517 175.197 177.300 -0.976 0.000 1.193 201 P CA -1.047 61.035 63.100 -1.697 0.000 0.770 201 P CB 0.093 30.133 31.700 -2.766 0.000 0.836 202 P HA 0.008 nan 4.420 nan 0.000 0.242 202 P C 0.220 177.278 177.300 -0.403 0.000 1.197 202 P CA 0.428 63.146 63.100 -0.637 0.000 0.765 202 P CB -0.112 31.463 31.700 -0.208 0.000 0.936 203 L N -2.722 118.286 121.223 -0.358 0.000 3.839 203 L HA -0.205 4.120 4.340 -0.025 0.000 0.416 203 L C 0.439 177.288 176.870 -0.034 0.000 1.195 203 L CA 0.032 54.786 54.840 -0.143 0.000 0.946 203 L CB -2.291 39.706 42.059 -0.103 0.000 1.891 203 L HN 0.087 nan 8.230 nan 0.000 0.963 204 L N 0.731 121.925 121.223 -0.047 0.000 2.485 204 L HA 0.015 4.340 4.340 -0.025 0.000 0.275 204 L C 1.247 178.126 176.870 0.016 0.000 1.207 204 L CA 0.403 55.231 54.840 -0.021 0.000 0.855 204 L CB 0.195 42.219 42.059 -0.059 0.000 1.114 204 L HN 0.172 nan 8.230 nan 0.000 0.485 205 E N 2.469 122.684 120.200 0.024 0.000 2.028 205 E HA 0.088 4.423 4.350 -0.025 0.000 0.275 205 E C 0.169 176.781 176.600 0.021 0.000 1.171 205 E CA -0.236 56.194 56.400 0.050 0.000 1.186 205 E CB 0.097 29.834 29.700 0.061 0.000 1.256 205 E HN 0.717 nan 8.360 nan 0.000 0.474 206 C N -1.299 118.002 119.300 0.001 0.000 3.386 206 C HA 0.404 4.849 4.460 -0.025 0.000 0.279 206 C C 0.446 175.419 174.990 -0.028 0.000 1.508 206 C CA -0.637 58.365 59.018 -0.027 0.000 1.801 206 C CB -0.970 26.723 27.740 -0.078 0.000 2.798 206 C HN 0.154 nan 8.230 nan 0.000 0.605 207 V N 1.976 121.863 119.914 -0.045 0.000 2.483 207 V HA 0.479 4.584 4.120 -0.025 0.000 0.295 207 V C 0.116 176.093 176.094 -0.195 0.000 1.035 207 V CA 0.364 62.554 62.300 -0.184 0.000 0.896 207 V CB 1.834 33.433 31.823 -0.374 0.000 0.986 207 V HN 0.442 nan 8.190 nan 0.000 0.447 208 T N 4.398 118.795 114.554 -0.263 0.000 2.832 208 T HA 0.286 4.621 4.350 -0.025 0.000 0.313 208 T C -0.506 173.985 174.700 -0.347 0.000 1.035 208 T CA -0.115 61.840 62.100 -0.241 0.000 0.950 208 T CB -0.078 68.672 68.868 -0.197 0.000 0.984 208 T HN 0.552 nan 8.240 nan 0.000 0.486 209 W N 3.404 124.491 121.300 -0.355 0.000 2.238 209 W HA 0.505 5.148 4.660 -0.029 0.000 0.321 209 W C 0.151 176.553 176.519 -0.195 0.000 1.293 209 W CA -0.730 56.420 57.345 -0.326 0.000 1.204 209 W CB 0.433 29.573 29.460 -0.533 0.000 1.167 209 W HN 0.453 nan 8.180 nan 0.000 0.553 210 I N 4.685 125.295 120.570 0.068 0.000 2.466 210 I HA 0.184 4.339 4.170 -0.025 0.000 0.279 210 I C -0.843 175.334 176.117 0.100 0.000 1.033 210 I CA -0.849 60.451 61.300 -0.000 0.000 1.123 210 I CB 0.798 38.621 38.000 -0.295 0.000 1.237 210 I HN -0.086 nan 8.210 nan 0.000 0.460 211 V N 6.876 126.927 119.914 0.229 0.000 2.347 211 V HA 0.366 4.471 4.120 -0.025 0.000 0.280 211 V C 0.393 176.599 176.094 0.187 0.000 1.021 211 V CA -0.588 61.807 62.300 0.159 0.000 0.847 211 V CB 1.590 33.519 31.823 0.177 0.000 0.990 211 V HN 0.492 nan 8.190 nan 0.000 0.444 212 L N 4.476 125.711 121.223 0.021 0.000 2.416 212 L HA 0.270 4.595 4.340 -0.025 0.000 0.272 212 L C 1.681 178.517 176.870 -0.055 0.000 1.161 212 L CA -0.033 54.784 54.840 -0.038 0.000 0.845 212 L CB 0.485 42.506 42.059 -0.064 0.000 1.119 212 L HN 0.709 nan 8.230 nan 0.000 0.464 213 K N 2.425 122.615 120.400 -0.350 0.000 2.103 213 K HA -0.079 4.226 4.320 -0.025 0.000 0.204 213 K C 0.677 177.218 176.600 -0.098 0.000 1.052 213 K CA 0.926 56.930 56.287 -0.472 0.000 0.945 213 K CB 0.260 32.166 32.500 -0.989 0.000 0.722 213 K HN 0.629 nan 8.250 nan 0.000 0.443 214 E N 2.515 122.636 120.200 -0.132 0.000 2.152 214 E HA 0.161 4.496 4.350 -0.025 0.000 0.285 214 E C -2.368 174.231 176.600 -0.002 0.000 1.043 214 E CA -2.561 53.803 56.400 -0.060 0.000 0.839 214 E CB 1.054 30.696 29.700 -0.097 0.000 1.069 214 E HN 0.164 nan 8.360 nan 0.000 0.399 215 P HA 0.202 nan 4.420 nan 0.000 0.278 215 P C -0.246 177.069 177.300 0.024 0.000 1.258 215 P CA -0.385 62.718 63.100 0.005 0.000 0.811 215 P CB 0.963 32.599 31.700 -0.108 0.000 1.063 216 I N -2.470 118.126 120.570 0.044 0.000 2.607 216 I HA 0.533 4.689 4.170 -0.025 0.000 0.305 216 I C -0.286 175.871 176.117 0.066 0.000 0.995 216 I CA -0.780 60.552 61.300 0.052 0.000 1.148 216 I CB 1.760 39.800 38.000 0.066 0.000 1.323 216 I HN 0.064 nan 8.210 nan 0.000 0.461 217 S N 3.687 119.420 115.700 0.054 0.000 2.525 217 S HA 0.692 5.147 4.470 -0.025 0.000 0.290 217 S C -0.204 174.417 174.600 0.035 0.000 1.152 217 S CA -0.665 57.565 58.200 0.049 0.000 1.072 217 S CB 1.749 64.972 63.200 0.038 0.000 1.027 217 S HN 0.648 nan 8.310 nan 0.000 0.500 218 V N 0.301 120.223 119.914 0.014 0.000 3.040 218 V HA 0.879 4.985 4.120 -0.025 0.000 0.312 218 V C 0.032 176.096 176.094 -0.049 0.000 1.115 218 V CA -1.137 61.145 62.300 -0.030 0.000 0.998 218 V CB 1.582 33.352 31.823 -0.088 0.000 1.042 218 V HN 0.860 nan 8.190 nan 0.000 0.433 219 S N 0.977 116.636 115.700 -0.068 0.000 2.632 219 S HA 0.323 4.778 4.470 -0.025 0.000 0.267 219 S C 1.338 175.882 174.600 -0.093 0.000 1.276 219 S CA 0.377 58.540 58.200 -0.062 0.000 0.998 219 S CB 1.291 64.461 63.200 -0.050 0.000 0.953 219 S HN 1.392 nan 8.310 nan 0.000 0.547 220 S N 0.724 116.384 115.700 -0.067 0.000 2.383 220 S HA -0.164 4.291 4.470 -0.025 0.000 0.229 220 S C 1.531 176.074 174.600 -0.096 0.000 1.030 220 S CA 1.821 59.978 58.200 -0.071 0.000 1.002 220 S CB -0.833 62.343 63.200 -0.041 0.000 0.829 220 S HN 0.803 nan 8.310 nan 0.000 0.467 221 E N 1.051 121.201 120.200 -0.084 0.000 2.110 221 E HA -0.111 4.224 4.350 -0.025 0.000 0.193 221 E C 2.353 178.872 176.600 -0.134 0.000 0.988 221 E CA 1.239 57.587 56.400 -0.087 0.000 0.804 221 E CB -0.229 29.436 29.700 -0.060 0.000 0.745 221 E HN 0.636 nan 8.360 nan 0.000 0.458 222 Q N 0.078 119.774 119.800 -0.174 0.000 2.046 222 Q HA -0.113 4.212 4.340 -0.025 0.000 0.200 222 Q C 2.452 178.149 176.000 -0.506 0.000 0.975 222 Q CA 1.800 57.444 55.803 -0.265 0.000 0.836 222 Q CB -0.180 28.412 28.738 -0.243 0.000 0.896 222 Q HN 0.414 nan 8.270 nan 0.000 0.428 223 V N -1.470 118.127 119.914 -0.529 0.000 2.515 223 V HA -0.165 3.940 4.120 -0.025 0.000 0.250 223 V C 2.065 177.921 176.094 -0.397 0.000 1.058 223 V CA 1.014 62.894 62.300 -0.699 0.000 1.064 223 V CB -0.648 30.935 31.823 -0.400 0.000 0.675 223 V HN 0.278 nan 8.190 nan 0.000 0.461 224 L N 0.679 121.768 121.223 -0.225 0.000 2.083 224 L HA -0.112 4.213 4.340 -0.025 0.000 0.209 224 L C 2.629 179.442 176.870 -0.095 0.000 1.083 224 L CA 2.165 56.937 54.840 -0.112 0.000 0.752 224 L CB -0.977 41.037 42.059 -0.075 0.000 0.899 224 L HN 0.451 nan 8.230 nan 0.000 0.433 225 K N -1.464 118.864 120.400 -0.119 0.000 2.148 225 K HA -0.171 4.134 4.320 -0.025 0.000 0.204 225 K C 1.990 178.567 176.600 -0.037 0.000 1.050 225 K CA 0.876 57.120 56.287 -0.071 0.000 0.942 225 K CB -0.170 32.288 32.500 -0.070 0.000 0.724 225 K HN 0.115 nan 8.250 nan 0.000 0.446 226 F N 1.726 121.417 119.950 -0.431 0.000 2.126 226 F HA -0.120 4.400 4.527 -0.012 0.000 0.299 226 F C 1.996 177.513 175.800 -0.473 0.000 1.096 226 F CA 1.196 58.751 58.000 -0.742 0.000 1.255 226 F CB -0.554 37.650 39.000 -1.328 0.000 0.997 226 F HN -0.059 nan 8.300 nan 0.000 0.479 227 R N 0.114 120.594 120.500 -0.032 0.000 2.339 227 R HA -0.069 4.256 4.340 -0.025 0.000 0.199 227 R C 1.515 177.875 176.300 0.100 0.000 1.018 227 R CA 0.495 56.693 56.100 0.163 0.000 1.036 227 R CB -0.234 30.157 30.300 0.152 0.000 0.899 227 R HN 0.279 nan 8.270 nan 0.000 0.473 228 K N 0.288 120.705 120.400 0.028 0.000 2.404 228 K HA 0.148 4.453 4.320 -0.025 0.000 0.194 228 K C 0.325 176.925 176.600 -0.001 0.000 1.023 228 K CA 0.032 56.323 56.287 0.008 0.000 1.094 228 K CB 0.363 32.851 32.500 -0.021 0.000 0.841 228 K HN 0.087 nan 8.250 nan 0.000 0.523 229 L N 1.205 122.436 121.223 0.013 0.000 2.472 229 L HA 0.088 4.414 4.340 -0.025 0.000 0.260 229 L C 0.050 176.907 176.870 -0.022 0.000 1.209 229 L CA -0.088 54.754 54.840 0.004 0.000 0.817 229 L CB 0.408 42.509 42.059 0.070 0.000 1.106 229 L HN 0.128 nan 8.230 nan 0.000 0.479 230 N N -0.338 118.343 118.700 -0.030 0.000 2.314 230 N HA 0.276 5.001 4.740 -0.025 0.000 0.304 230 N C -0.064 175.443 175.510 -0.006 0.000 1.073 230 N CA -0.704 52.328 53.050 -0.029 0.000 0.822 230 N CB 1.784 40.284 38.487 0.021 0.000 1.280 230 N HN 0.354 nan 8.380 nan 0.000 0.489 231 F N 0.696 120.680 119.950 0.056 0.000 2.187 231 F HA -0.044 4.449 4.527 -0.057 0.000 0.295 231 F C 1.711 177.508 175.800 -0.005 0.000 1.091 231 F CA 0.374 58.390 58.000 0.027 0.000 1.308 231 F CB -0.277 38.738 39.000 0.026 0.000 1.030 231 F HN 0.509 nan 8.300 nan 0.000 0.487 232 N N 0.875 119.699 118.700 0.206 0.000 2.371 232 N HA 0.125 4.850 4.740 -0.025 0.000 0.243 232 N C 0.382 175.926 175.510 0.056 0.000 1.287 232 N CA 0.456 53.565 53.050 0.100 0.000 0.911 232 N CB 0.559 39.094 38.487 0.081 0.000 1.142 232 N HN 0.124 nan 8.380 nan 0.000 0.451 233 G N -0.854 107.964 108.800 0.029 0.000 2.477 233 G HA2 0.181 4.126 3.960 -0.025 0.000 0.304 233 G HA3 0.181 4.126 3.960 -0.025 0.000 0.304 233 G C -0.471 174.435 174.900 0.011 0.000 1.175 233 G CA -0.631 44.477 45.100 0.013 0.000 0.907 233 G HN 0.776 nan 8.290 nan 0.000 0.509 234 E N -0.645 119.557 120.200 0.003 0.000 2.442 234 E HA 0.330 4.665 4.350 -0.025 0.000 0.262 234 E C 1.252 177.853 176.600 0.003 0.000 1.004 234 E CA 0.884 57.285 56.400 0.002 0.000 0.928 234 E CB 0.075 29.773 29.700 -0.004 0.000 0.937 234 E HN 1.189 nan 8.360 nan 0.000 0.446 235 G N 3.176 111.979 108.800 0.004 0.000 2.136 235 G HA2 -0.258 3.687 3.960 -0.025 0.000 0.242 235 G HA3 -0.258 3.687 3.960 -0.025 0.000 0.242 235 G C -0.196 174.708 174.900 0.007 0.000 0.989 235 G CA 0.401 45.503 45.100 0.004 0.000 0.682 235 G HN 0.580 nan 8.290 nan 0.000 0.522 236 E N -0.326 119.881 120.200 0.012 0.000 2.378 236 E HA 0.484 4.819 4.350 -0.025 0.000 0.265 236 E C -2.733 173.880 176.600 0.022 0.000 0.932 236 E CA -2.331 54.078 56.400 0.015 0.000 0.795 236 E CB 1.577 31.286 29.700 0.016 0.000 1.296 236 E HN 0.034 nan 8.360 nan 0.000 0.438 237 P HA -0.061 nan 4.420 nan 0.000 0.263 237 P C -0.817 176.510 177.300 0.044 0.000 1.195 237 P CA 0.373 63.491 63.100 0.031 0.000 0.762 237 P CB 0.323 32.040 31.700 0.029 0.000 0.799 238 E N 3.086 123.313 120.200 0.044 0.000 2.351 238 E HA 0.014 4.349 4.350 -0.025 0.000 0.266 238 E C -0.577 176.070 176.600 0.078 0.000 1.031 238 E CA 0.029 56.462 56.400 0.055 0.000 0.911 238 E CB 0.279 30.004 29.700 0.041 0.000 0.986 238 E HN 0.370 nan 8.360 nan 0.000 0.446 239 E N 4.769 125.035 120.200 0.110 0.000 2.220 239 E HA 0.219 4.554 4.350 -0.025 0.000 0.256 239 E C -0.673 176.017 176.600 0.151 0.000 0.881 239 E CA -0.568 55.934 56.400 0.171 0.000 0.766 239 E CB 1.288 31.139 29.700 0.252 0.000 1.187 239 E HN 0.544 nan 8.360 nan 0.000 0.419 240 L N 3.258 124.542 121.223 0.102 0.000 2.490 240 L HA 0.158 4.483 4.340 -0.025 0.000 0.274 240 L C 0.685 177.435 176.870 -0.199 0.000 1.201 240 L CA 0.327 55.173 54.840 0.010 0.000 0.869 240 L CB 0.261 42.356 42.059 0.060 0.000 1.123 240 L HN 0.514 nan 8.230 nan 0.000 0.484 241 M N 6.089 125.432 119.600 -0.428 0.000 2.557 241 M HA 0.332 4.797 4.480 -0.025 0.000 0.328 241 M C -0.792 175.328 176.300 -0.300 0.000 1.423 241 M CA -0.325 54.345 55.300 -1.050 0.000 1.418 241 M CB -0.103 32.130 32.600 -0.613 0.000 1.381 241 M HN 0.465 nan 8.290 nan 0.000 0.467 242 V N 0.970 120.739 119.914 -0.243 0.000 3.114 242 V HA 0.565 4.670 4.120 -0.025 0.000 0.308 242 V C -0.425 175.683 176.094 0.025 0.000 1.168 242 V CA -0.951 61.362 62.300 0.022 0.000 1.015 242 V CB 1.947 33.893 31.823 0.205 0.000 1.050 242 V HN 0.747 nan 8.190 nan 0.000 0.433 243 D N 2.278 122.714 120.400 0.060 0.000 2.699 243 D HA -0.152 4.473 4.640 -0.025 0.000 0.239 243 D C 0.210 176.329 176.300 -0.302 0.000 1.136 243 D CA 1.357 55.425 54.000 0.114 0.000 0.668 243 D CB -0.886 39.973 40.800 0.098 0.000 1.060 243 D HN 1.064 nan 8.370 nan 0.000 0.429 244 N N 0.362 118.807 118.700 -0.425 0.000 2.758 244 N HA 0.070 4.795 4.740 -0.025 0.000 0.293 244 N C -0.084 175.074 175.510 -0.586 0.000 1.273 244 N CA -0.567 51.822 53.050 -1.102 0.000 1.022 244 N CB -0.401 37.615 38.487 -0.786 0.000 1.334 244 N HN 0.430 nan 8.380 nan 0.000 0.519 245 W N -0.516 120.621 121.300 -0.272 0.000 2.761 245 W HA 0.547 5.192 4.660 -0.026 0.000 0.340 245 W C -0.481 176.148 176.519 0.185 0.000 1.072 245 W CA -1.086 56.266 57.345 0.012 0.000 1.215 245 W CB 0.762 30.237 29.460 0.025 0.000 1.420 245 W HN -0.128 nan 8.180 nan 0.000 0.519 246 R N 2.888 123.614 120.500 0.377 0.000 2.368 246 R HA 0.442 4.767 4.340 -0.025 0.000 0.302 246 R C -2.317 174.133 176.300 0.249 0.000 1.002 246 R CA -1.474 54.731 56.100 0.176 0.000 0.929 246 R CB 1.268 31.679 30.300 0.186 0.000 1.073 246 R HN 0.094 nan 8.270 nan 0.000 0.464 247 P HA 0.043 nan 4.420 nan 0.000 0.272 247 P C -1.095 176.254 177.300 0.083 0.000 1.230 247 P CA -0.147 63.080 63.100 0.211 0.000 0.788 247 P CB 0.765 32.511 31.700 0.077 0.000 0.949 248 A N 2.388 125.245 122.820 0.061 0.000 2.531 248 A HA 0.128 4.433 4.320 -0.025 0.000 0.236 248 A C 0.230 177.795 177.584 -0.031 0.000 1.062 248 A CA 0.277 52.299 52.037 -0.024 0.000 0.760 248 A CB -0.335 18.643 19.000 -0.037 0.000 0.995 248 A HN 0.418 nan 8.150 nan 0.000 0.501 249 Q N 0.708 120.478 119.800 -0.050 0.000 2.240 249 Q HA 0.477 4.802 4.340 -0.025 0.000 0.260 249 Q C -2.526 173.451 176.000 -0.037 0.000 1.018 249 Q CA -2.066 53.719 55.803 -0.031 0.000 0.898 249 Q CB 0.174 28.908 28.738 -0.006 0.000 1.301 249 Q HN 0.479 nan 8.270 nan 0.000 0.469 250 P HA -0.009 nan 4.420 nan 0.000 0.267 250 P C 0.475 177.762 177.300 -0.021 0.000 1.205 250 P CA -0.091 62.995 63.100 -0.024 0.000 0.765 250 P CB 0.481 32.173 31.700 -0.014 0.000 0.828 251 L N 3.520 124.720 121.223 -0.038 0.000 2.156 251 L HA -0.091 4.234 4.340 -0.025 0.000 0.208 251 L C 0.922 177.794 176.870 0.002 0.000 1.095 251 L CA 1.652 56.468 54.840 -0.039 0.000 0.770 251 L CB -0.598 41.419 42.059 -0.069 0.000 0.914 251 L HN 0.333 nan 8.230 nan 0.000 0.439 252 K N -0.800 119.601 120.400 0.001 0.000 1.898 252 K HA -0.308 3.998 4.320 -0.025 0.000 0.256 252 K C 0.323 176.934 176.600 0.019 0.000 1.652 252 K CA 1.639 57.934 56.287 0.013 0.000 0.589 252 K CB -1.711 30.806 32.500 0.027 0.000 0.785 252 K HN 0.303 nan 8.250 nan 0.000 0.824 253 N N 2.529 121.247 118.700 0.030 0.000 3.243 253 N HA 0.099 4.824 4.740 -0.025 0.000 0.310 253 N C -0.429 175.110 175.510 0.049 0.000 1.313 253 N CA 0.286 53.356 53.050 0.034 0.000 1.204 253 N CB 0.037 38.543 38.487 0.032 0.000 1.483 253 N HN 0.146 nan 8.380 nan 0.000 0.553 254 R N 0.044 120.575 120.500 0.052 0.000 2.795 254 R HA 0.393 4.718 4.340 -0.025 0.000 0.275 254 R C -0.809 175.527 176.300 0.059 0.000 0.981 254 R CA -0.798 55.350 56.100 0.079 0.000 0.917 254 R CB 2.129 32.505 30.300 0.127 0.000 1.202 254 R HN 0.217 nan 8.270 nan 0.000 0.469 255 Q N 2.486 122.335 119.800 0.081 0.000 2.353 255 Q HA 0.435 4.760 4.340 -0.025 0.000 0.268 255 Q C -1.118 174.943 176.000 0.101 0.000 1.045 255 Q CA -0.654 55.186 55.803 0.062 0.000 0.811 255 Q CB 1.643 30.413 28.738 0.053 0.000 1.305 255 Q HN 0.545 nan 8.270 nan 0.000 0.447 256 I N 3.685 124.294 120.570 0.065 0.000 2.342 256 I HA 0.292 4.447 4.170 -0.025 0.000 0.291 256 I C -0.232 175.960 176.117 0.125 0.000 1.010 256 I CA -0.354 61.014 61.300 0.114 0.000 1.308 256 I CB 1.144 39.143 38.000 -0.002 0.000 1.400 256 I HN 0.425 nan 8.210 nan 0.000 0.488 257 K N 4.919 125.431 120.400 0.188 0.000 2.156 257 K HA 0.816 5.121 4.320 -0.025 0.000 0.254 257 K C -0.728 175.985 176.600 0.189 0.000 0.950 257 K CA -0.692 55.678 56.287 0.137 0.000 0.849 257 K CB 2.165 34.725 32.500 0.100 0.000 1.100 257 K HN 0.666 nan 8.250 nan 0.000 0.434 258 A N 0.522 123.383 122.820 0.067 0.000 2.355 258 A HA 0.337 4.642 4.320 -0.025 0.000 0.324 258 A C 0.429 177.889 177.584 -0.206 0.000 1.117 258 A CA -0.697 51.293 52.037 -0.077 0.000 0.785 258 A CB 1.160 19.984 19.000 -0.294 0.000 1.254 258 A HN 0.754 nan 8.150 nan 0.000 0.453 259 S N 0.261 115.748 115.700 -0.355 0.000 2.575 259 S HA 0.383 4.838 4.470 -0.025 0.000 0.215 259 S C 0.038 174.718 174.600 0.133 0.000 0.966 259 S CA 0.141 58.164 58.200 -0.296 0.000 0.911 259 S CB -0.848 61.818 63.200 -0.890 0.000 0.780 259 S HN 1.211 nan 8.310 nan 0.000 0.514 260 F N 0.198 120.162 119.950 0.023 0.000 2.643 260 F HA 0.945 5.457 4.527 -0.025 0.000 0.314 260 F C -0.882 174.819 175.800 -0.165 0.000 1.096 260 F CA -1.525 56.440 58.000 -0.058 0.000 0.953 260 F CB 0.926 39.825 39.000 -0.167 0.000 1.345 260 F HN -0.063 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.173 120.400 -0.379 0.000 2.780 261 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 261 K CA 0.000 56.015 56.287 -0.453 0.000 0.838 261 K CB 0.000 31.971 32.500 -0.882 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543