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 1uge_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHLFNVEFDD 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 0.000 175.426 175.328 0.164 0.000 0.993 3 H CA 0.000 56.092 56.048 0.074 0.000 1.023 3 H CB 0.000 29.791 29.762 0.048 0.000 1.292 4 H N 0.874 120.107 119.070 0.271 0.000 2.499 4 H HA 0.065 4.591 4.556 -0.050 0.000 0.352 4 H C -0.154 175.268 175.328 0.157 0.000 1.237 4 H CA -0.367 55.799 56.048 0.197 0.000 1.343 4 H CB 0.671 30.532 29.762 0.165 0.000 1.578 4 H HN 0.471 nan 8.280 nan 0.000 0.577 5 W N 1.372 122.623 121.300 -0.082 0.000 2.148 5 W HA 0.369 5.026 4.660 -0.006 0.000 0.347 5 W C -0.687 175.841 176.519 0.015 0.000 1.288 5 W CA 0.032 57.328 57.345 -0.082 0.000 1.252 5 W CB -0.163 29.032 29.460 -0.442 0.000 1.156 5 W HN 0.676 nan 8.180 nan 0.000 0.580 6 G N 1.636 110.590 108.800 0.256 0.000 2.677 6 G HA2 0.389 4.322 3.960 -0.046 0.000 0.283 6 G HA3 0.389 4.322 3.960 -0.046 0.000 0.283 6 G C -1.856 173.045 174.900 0.002 0.000 1.221 6 G CA -0.730 44.346 45.100 -0.040 0.000 0.851 6 G HN 0.468 nan 8.290 nan 0.000 0.504 7 Y N 0.687 121.006 120.300 0.032 0.000 2.682 7 Y HA 0.469 4.984 4.550 -0.058 0.000 0.251 7 Y C 1.441 177.295 175.900 -0.076 0.000 1.172 7 Y CA -0.147 57.964 58.100 0.018 0.000 1.186 7 Y CB 1.090 39.553 38.460 0.004 0.000 1.216 7 Y HN 0.663 nan 8.280 nan 0.000 0.540 8 G N 0.074 108.886 108.800 0.021 0.000 2.557 8 G HA2 0.192 4.125 3.960 -0.046 0.000 0.292 8 G HA3 0.192 4.125 3.960 -0.046 0.000 0.292 8 G C 0.842 175.729 174.900 -0.021 0.000 1.237 8 G CA -0.390 44.710 45.100 0.001 0.000 0.978 8 G HN 0.120 nan 8.290 nan 0.000 0.498 9 K N -0.849 119.505 120.400 -0.078 0.000 2.103 9 K HA -0.138 4.155 4.320 -0.046 0.000 0.207 9 K C 1.803 178.241 176.600 -0.269 0.000 1.048 9 K CA 2.001 58.170 56.287 -0.196 0.000 0.930 9 K CB -0.431 31.868 32.500 -0.336 0.000 0.716 9 K HN 0.650 nan 8.250 nan 0.000 0.444 10 H N -1.177 117.868 119.070 -0.041 0.000 2.592 10 H HA 0.172 4.699 4.556 -0.048 0.000 0.265 10 H C 0.255 175.243 175.328 -0.566 0.000 0.955 10 H CA 0.798 56.690 56.048 -0.261 0.000 1.175 10 H CB 0.247 29.925 29.762 -0.140 0.000 1.433 10 H HN 0.441 nan 8.280 nan 0.000 0.537 11 N N -0.366 118.236 118.700 -0.163 0.000 2.167 11 N HA 0.100 4.813 4.740 -0.046 0.000 0.234 11 N C 0.646 176.287 175.510 0.219 0.000 1.312 11 N CA 0.190 53.225 53.050 -0.024 0.000 0.861 11 N CB -0.049 38.473 38.487 0.059 0.000 1.217 11 N HN 0.151 nan 8.380 nan 0.000 0.504 12 G N 1.414 110.312 108.800 0.162 0.000 2.611 12 G HA2 0.270 4.203 3.960 -0.046 0.000 0.273 12 G HA3 0.270 4.203 3.960 -0.046 0.000 0.273 12 G C -1.456 173.124 174.900 -0.535 0.000 1.305 12 G CA -1.043 44.047 45.100 -0.018 0.000 1.010 12 G HN -0.071 nan 8.290 nan 0.000 0.509 13 P HA -0.169 nan 4.420 nan 0.000 0.218 13 P C 1.705 178.503 177.300 -0.837 0.000 1.152 13 P CA 1.685 63.685 63.100 -1.833 0.000 0.857 13 P CB 0.171 31.181 31.700 -1.151 0.000 0.787 14 E N -1.803 118.120 120.200 -0.461 0.000 2.418 14 E HA -0.174 4.148 4.350 -0.046 0.000 0.197 14 E C 1.264 177.773 176.600 -0.152 0.000 1.026 14 E CA 1.227 57.454 56.400 -0.288 0.000 0.862 14 E CB -1.104 28.406 29.700 -0.316 0.000 0.799 14 E HN 0.500 nan 8.360 nan 0.000 0.518 15 H N -1.443 117.634 119.070 0.011 0.000 2.750 15 H HA 0.068 4.597 4.556 -0.044 0.000 0.263 15 H C 1.021 176.479 175.328 0.217 0.000 0.964 15 H CA 0.007 56.130 56.048 0.126 0.000 1.205 15 H CB 0.022 29.847 29.762 0.105 0.000 1.454 15 H HN 0.147 nan 8.280 nan 0.000 0.503 16 W N 2.448 123.863 121.300 0.192 0.000 2.313 16 W HA -0.192 4.442 4.660 -0.044 0.000 0.293 16 W C 2.563 179.182 176.519 0.166 0.000 1.216 16 W CA 1.438 58.879 57.345 0.160 0.000 1.223 16 W CB -1.143 28.343 29.460 0.044 0.000 1.138 16 W HN 0.513 nan 8.180 nan 0.000 0.535 17 H N -0.037 119.200 119.070 0.278 0.000 2.457 17 H HA -0.076 4.452 4.556 -0.046 0.000 0.297 17 H C 1.598 176.982 175.328 0.093 0.000 1.092 17 H CA 1.637 57.782 56.048 0.161 0.000 1.309 17 H CB -0.788 29.024 29.762 0.084 0.000 1.382 17 H HN 0.155 nan 8.280 nan 0.000 0.535 18 K N 0.254 120.353 120.400 -0.501 0.000 2.097 18 K HA -0.102 4.190 4.320 -0.046 0.000 0.206 18 K C 1.469 177.925 176.600 -0.240 0.000 1.049 18 K CA 1.555 57.623 56.287 -0.365 0.000 0.933 18 K CB 0.202 32.508 32.500 -0.322 0.000 0.717 18 K HN 0.311 nan 8.250 nan 0.000 0.442 19 D N -0.972 119.255 120.400 -0.288 0.000 2.355 19 D HA 0.047 4.660 4.640 -0.046 0.000 0.206 19 D C -0.367 175.338 176.300 -0.992 0.000 1.010 19 D CA 0.601 54.220 54.000 -0.635 0.000 0.875 19 D CB 0.507 40.800 40.800 -0.846 0.000 0.966 19 D HN 0.031 nan 8.370 nan 0.000 0.512 20 F N -0.011 119.904 119.950 -0.059 0.000 2.686 20 F HA 0.313 4.811 4.527 -0.048 0.000 0.365 20 F C -1.902 173.908 175.800 0.017 0.000 1.196 20 F CA -1.969 56.000 58.000 -0.051 0.000 1.198 20 F CB 1.896 40.822 39.000 -0.124 0.000 1.454 20 F HN -0.268 nan 8.300 nan 0.000 0.539 21 P HA -0.199 nan 4.420 nan 0.000 0.218 21 P C 1.980 179.354 177.300 0.124 0.000 1.146 21 P CA 1.289 64.455 63.100 0.110 0.000 0.813 21 P CB 0.376 32.109 31.700 0.054 0.000 0.778 22 I N -1.195 119.448 120.570 0.123 0.000 3.010 22 I HA -0.202 3.941 4.170 -0.046 0.000 0.271 22 I C 1.774 177.958 176.117 0.110 0.000 1.293 22 I CA 0.501 61.860 61.300 0.099 0.000 1.452 22 I CB -0.179 37.870 38.000 0.081 0.000 1.082 22 I HN -0.094 nan 8.210 nan 0.000 0.484 23 A N 0.394 123.308 122.820 0.157 0.000 2.024 23 A HA -0.204 4.089 4.320 -0.046 0.000 0.220 23 A C 1.972 179.620 177.584 0.106 0.000 1.164 23 A CA 1.407 53.544 52.037 0.166 0.000 0.643 23 A CB -0.301 18.858 19.000 0.265 0.000 0.806 23 A HN 0.462 nan 8.150 nan 0.000 0.451 24 K N -0.097 120.355 120.400 0.087 0.000 2.576 24 K HA 0.236 4.529 4.320 -0.046 0.000 0.209 24 K C 0.902 177.526 176.600 0.040 0.000 1.049 24 K CA 0.075 56.385 56.287 0.039 0.000 1.140 24 K CB 0.532 33.041 32.500 0.015 0.000 0.871 24 K HN 0.397 nan 8.250 nan 0.000 0.479 25 G N 0.928 109.760 108.800 0.055 0.000 2.570 25 G HA2 -0.040 3.893 3.960 -0.046 0.000 0.276 25 G HA3 -0.040 3.893 3.960 -0.046 0.000 0.276 25 G C 0.614 175.543 174.900 0.048 0.000 1.346 25 G CA -0.295 44.836 45.100 0.051 0.000 1.034 25 G HN 0.086 nan 8.290 nan 0.000 0.512 26 E N -0.474 119.756 120.200 0.050 0.000 2.318 26 E HA -0.024 4.298 4.350 -0.046 0.000 0.193 26 E C 1.372 178.016 176.600 0.074 0.000 0.998 26 E CA 0.480 56.911 56.400 0.052 0.000 0.859 26 E CB 0.204 29.932 29.700 0.046 0.000 0.812 26 E HN 0.646 nan 8.360 nan 0.000 0.492 27 R N 0.777 121.333 120.500 0.093 0.000 2.782 27 R HA 0.290 4.603 4.340 -0.046 0.000 0.293 27 R C -0.100 176.300 176.300 0.166 0.000 1.333 27 R CA -0.395 55.789 56.100 0.139 0.000 1.479 27 R CB 0.429 30.815 30.300 0.143 0.000 1.306 27 R HN -0.223 nan 8.270 nan 0.000 0.654 28 Q N 0.857 120.740 119.800 0.138 0.000 2.260 28 Q HA 0.417 4.729 4.340 -0.046 0.000 0.242 28 Q C -0.428 175.669 176.000 0.161 0.000 0.932 28 Q CA -0.216 55.670 55.803 0.138 0.000 0.891 28 Q CB 2.143 30.936 28.738 0.091 0.000 1.222 28 Q HN 0.380 nan 8.270 nan 0.000 0.453 29 S N 1.698 117.489 115.700 0.153 0.000 2.599 29 S HA 0.658 5.101 4.470 -0.046 0.000 0.294 29 S C -2.371 172.209 174.600 -0.034 0.000 1.094 29 S CA -1.112 57.124 58.200 0.059 0.000 0.931 29 S CB 2.138 65.404 63.200 0.110 0.000 1.093 29 S HN 0.451 nan 8.310 nan 0.000 0.488 30 P HA 0.514 nan 4.420 nan 0.000 0.293 30 P C -0.975 176.125 177.300 -0.333 0.000 1.304 30 P CA -0.421 62.315 63.100 -0.607 0.000 0.767 30 P CB 0.596 31.786 31.700 -0.850 0.000 1.247 31 V N -4.393 115.308 119.914 -0.355 0.000 3.159 31 V HA 0.564 4.657 4.120 -0.046 0.000 0.308 31 V C -0.952 175.046 176.094 -0.159 0.000 1.190 31 V CA -1.078 61.081 62.300 -0.234 0.000 1.037 31 V CB 1.509 33.109 31.823 -0.372 0.000 1.060 31 V HN 0.436 nan 8.190 nan 0.000 0.437 32 D N 0.905 121.215 120.400 -0.149 0.000 2.264 32 D HA 0.453 5.066 4.640 -0.046 0.000 0.250 32 D C -0.376 175.812 176.300 -0.188 0.000 1.113 32 D CA -0.204 53.721 54.000 -0.126 0.000 0.871 32 D CB 1.025 41.763 40.800 -0.104 0.000 1.167 32 D HN 0.657 nan 8.370 nan 0.000 0.447 33 I N 3.555 123.988 120.570 -0.228 0.000 2.291 33 I HA 0.109 4.252 4.170 -0.046 0.000 0.290 33 I C 0.191 176.105 176.117 -0.339 0.000 1.050 33 I CA -0.500 60.570 61.300 -0.383 0.000 1.245 33 I CB 0.844 38.438 38.000 -0.678 0.000 1.405 33 I HN 0.350 nan 8.210 nan 0.000 0.478 34 D N 5.707 125.965 120.400 -0.238 0.000 2.374 34 D HA 0.010 4.622 4.640 -0.046 0.000 0.240 34 D C 1.471 177.679 176.300 -0.153 0.000 1.229 34 D CA -0.091 53.826 54.000 -0.139 0.000 0.895 34 D CB 1.256 42.018 40.800 -0.064 0.000 1.046 34 D HN 0.659 nan 8.370 nan 0.000 0.498 35 T N 1.194 115.636 114.554 -0.187 0.000 2.977 35 T HA -0.183 4.140 4.350 -0.046 0.000 0.271 35 T C 1.249 175.852 174.700 -0.163 0.000 1.105 35 T CA 1.177 63.189 62.100 -0.147 0.000 1.116 35 T CB -0.357 68.442 68.868 -0.115 0.000 0.878 35 T HN 0.498 nan 8.240 nan 0.000 0.509 36 H N -0.107 118.974 119.070 0.019 0.000 2.563 36 H HA 0.261 4.790 4.556 -0.045 0.000 0.264 36 H C 1.863 177.195 175.328 0.007 0.000 0.957 36 H CA 0.992 57.051 56.048 0.018 0.000 1.173 36 H CB 0.426 30.193 29.762 0.009 0.000 1.420 36 H HN 0.364 nan 8.280 nan 0.000 0.551 37 T N -0.519 114.086 114.554 0.084 0.000 2.990 37 T HA 0.289 4.611 4.350 -0.046 0.000 0.250 37 T C 1.060 175.776 174.700 0.026 0.000 1.041 37 T CA 0.225 62.352 62.100 0.044 0.000 1.010 37 T CB 0.200 69.078 68.868 0.015 0.000 1.003 37 T HN 0.338 nan 8.240 nan 0.000 0.499 38 A N 2.266 125.097 122.820 0.019 0.000 2.511 38 A HA 0.356 4.648 4.320 -0.046 0.000 0.242 38 A C 0.481 178.098 177.584 0.054 0.000 1.069 38 A CA 0.020 52.082 52.037 0.041 0.000 0.763 38 A CB 0.173 19.227 19.000 0.090 0.000 1.001 38 A HN -0.018 nan 8.150 nan 0.000 0.498 39 K N 2.447 122.878 120.400 0.050 0.000 2.285 39 K HA 0.139 4.432 4.320 -0.046 0.000 0.286 39 K C -0.961 175.649 176.600 0.017 0.000 1.072 39 K CA -0.271 56.038 56.287 0.036 0.000 0.913 39 K CB 0.278 32.788 32.500 0.017 0.000 1.067 39 K HN 0.636 nan 8.250 nan 0.000 0.479 40 Y N 3.433 123.683 120.300 -0.083 0.000 2.569 40 Y HA 0.043 4.565 4.550 -0.046 0.000 0.332 40 Y C -0.267 175.584 175.900 -0.083 0.000 1.120 40 Y CA -0.217 57.802 58.100 -0.136 0.000 1.416 40 Y CB 0.421 38.796 38.460 -0.141 0.000 1.210 40 Y HN 0.455 nan 8.280 nan 0.000 0.528 41 D N 9.221 129.150 120.400 -0.786 0.000 2.453 41 D HA 0.259 4.872 4.640 -0.046 0.000 0.238 41 D C -2.016 173.778 176.300 -0.843 0.000 1.088 41 D CA -2.386 51.238 54.000 -0.628 0.000 0.854 41 D CB 1.820 42.456 40.800 -0.274 0.000 1.076 41 D HN 0.397 nan 8.370 nan 0.000 0.533 42 P HA -0.084 nan 4.420 nan 0.000 0.226 42 P C 0.847 178.038 177.300 -0.182 0.000 1.153 42 P CA 0.481 63.330 63.100 -0.418 0.000 0.777 42 P CB 0.266 31.865 31.700 -0.169 0.000 0.794 43 S N -1.125 114.476 115.700 -0.166 0.000 2.593 43 S HA 0.082 4.525 4.470 -0.046 0.000 0.217 43 S C 0.926 175.495 174.600 -0.052 0.000 0.966 43 S CA -0.307 57.845 58.200 -0.079 0.000 0.914 43 S CB -1.029 62.136 63.200 -0.059 0.000 0.776 43 S HN 0.053 nan 8.310 nan 0.000 0.523 44 L N 2.585 123.763 121.223 -0.074 0.000 2.433 44 L HA 0.258 4.571 4.340 -0.046 0.000 0.275 44 L C 0.126 177.023 176.870 0.046 0.000 1.128 44 L CA -0.398 54.445 54.840 0.005 0.000 0.875 44 L CB 0.390 42.444 42.059 -0.008 0.000 1.171 44 L HN 0.073 nan 8.230 nan 0.000 0.463 45 K N 4.767 125.206 120.400 0.066 0.000 2.180 45 K HA 0.280 4.573 4.320 -0.046 0.000 0.251 45 K C -2.272 174.393 176.600 0.109 0.000 1.014 45 K CA -1.202 55.120 56.287 0.059 0.000 0.913 45 K CB -0.045 32.471 32.500 0.027 0.000 1.008 45 K HN 0.243 nan 8.250 nan 0.000 0.490 46 P HA 0.044 nan 4.420 nan 0.000 0.271 46 P C -0.484 176.836 177.300 0.034 0.000 1.218 46 P CA -0.195 62.960 63.100 0.091 0.000 0.780 46 P CB 0.489 32.211 31.700 0.037 0.000 0.901 47 L N 1.451 122.681 121.223 0.012 0.000 2.461 47 L HA 0.182 4.495 4.340 -0.046 0.000 0.272 47 L C 0.790 177.582 176.870 -0.131 0.000 1.197 47 L CA 0.492 55.247 54.840 -0.141 0.000 0.836 47 L CB 0.529 42.453 42.059 -0.225 0.000 1.105 47 L HN 0.373 nan 8.230 nan 0.000 0.477 48 S N 2.310 117.909 115.700 -0.168 0.000 2.733 48 S HA 0.462 4.905 4.470 -0.046 0.000 0.307 48 S C -0.774 173.695 174.600 -0.220 0.000 1.127 48 S CA -0.638 57.469 58.200 -0.155 0.000 1.097 48 S CB 0.800 63.932 63.200 -0.112 0.000 1.003 48 S HN 0.268 nan 8.310 nan 0.000 0.477 49 V N 4.963 124.712 119.914 -0.275 0.000 2.328 49 V HA 0.461 4.553 4.120 -0.046 0.000 0.278 49 V C -0.093 175.772 176.094 -0.383 0.000 1.021 49 V CA -0.585 61.439 62.300 -0.460 0.000 0.838 49 V CB 1.269 32.729 31.823 -0.606 0.000 0.999 49 V HN 0.844 nan 8.190 nan 0.000 0.447 50 S N 5.075 120.618 115.700 -0.263 0.000 2.516 50 S HA 0.453 4.896 4.470 -0.046 0.000 0.268 50 S C -0.224 174.446 174.600 0.117 0.000 1.251 50 S CA -0.401 57.751 58.200 -0.081 0.000 1.153 50 S CB 0.168 63.349 63.200 -0.031 0.000 1.009 50 S HN 0.653 nan 8.310 nan 0.000 0.479 51 Y N 1.694 121.974 120.300 -0.033 0.000 2.507 51 Y HA 0.108 4.632 4.550 -0.043 0.000 0.254 51 Y C 1.845 177.737 175.900 -0.013 0.000 1.171 51 Y CA -1.417 56.665 58.100 -0.030 0.000 1.238 51 Y CB -0.280 38.157 38.460 -0.039 0.000 1.148 51 Y HN 0.590 nan 8.280 nan 0.000 0.525 52 D N -0.626 119.851 120.400 0.128 0.000 2.265 52 D HA -0.175 4.437 4.640 -0.046 0.000 0.208 52 D C 0.748 177.086 176.300 0.064 0.000 0.977 52 D CA 1.038 55.081 54.000 0.072 0.000 0.871 52 D CB 0.135 40.958 40.800 0.037 0.000 0.925 52 D HN 0.244 nan 8.370 nan 0.000 0.485 53 Q N 0.148 119.992 119.800 0.074 0.000 2.172 53 Q HA 0.363 4.675 4.340 -0.046 0.000 0.217 53 Q C 0.102 176.150 176.000 0.080 0.000 0.832 53 Q CA -0.295 55.546 55.803 0.063 0.000 1.010 53 Q CB 0.960 29.728 28.738 0.051 0.000 1.133 53 Q HN 0.332 nan 8.270 nan 0.000 0.489 54 A N 1.075 123.952 122.820 0.093 0.000 2.540 54 A HA 0.256 4.549 4.320 -0.046 0.000 0.239 54 A C 0.053 177.766 177.584 0.215 0.000 1.061 54 A CA 0.597 52.714 52.037 0.134 0.000 0.758 54 A CB 0.201 19.249 19.000 0.079 0.000 0.991 54 A HN 0.094 nan 8.150 nan 0.000 0.502 55 T N 2.637 117.373 114.554 0.302 0.000 2.991 55 T HA 0.433 4.756 4.350 -0.046 0.000 0.347 55 T C 0.171 174.958 174.700 0.145 0.000 1.122 55 T CA -0.099 62.117 62.100 0.193 0.000 1.062 55 T CB 0.478 69.416 68.868 0.118 0.000 1.043 55 T HN 0.918 nan 8.240 nan 0.000 0.491 56 S N 3.061 118.709 115.700 -0.085 0.000 2.592 56 S HA 0.555 4.997 4.470 -0.046 0.000 0.271 56 S C 0.818 175.273 174.600 -0.241 0.000 1.326 56 S CA -0.807 57.067 58.200 -0.543 0.000 1.024 56 S CB 0.961 63.843 63.200 -0.529 0.000 0.921 56 S HN 0.581 nan 8.310 nan 0.000 0.527 57 L N 0.215 121.301 121.223 -0.228 0.000 2.641 57 L HA 0.501 4.813 4.340 -0.046 0.000 0.207 57 L C 1.151 177.994 176.870 -0.046 0.000 1.049 57 L CA -0.079 54.705 54.840 -0.095 0.000 0.866 57 L CB 0.157 42.179 42.059 -0.061 0.000 1.264 57 L HN 0.674 nan 8.230 nan 0.000 0.483 58 R N -0.170 120.295 120.500 -0.058 0.000 2.752 58 R HA 0.600 4.913 4.340 -0.046 0.000 0.271 58 R C -2.047 174.211 176.300 -0.070 0.000 1.026 58 R CA -0.609 55.480 56.100 -0.019 0.000 0.901 58 R CB 2.923 33.200 30.300 -0.039 0.000 1.243 58 R HN -0.018 nan 8.270 nan 0.000 0.463 59 I N 2.860 123.364 120.570 -0.111 0.000 2.545 59 I HA 0.535 4.678 4.170 -0.046 0.000 0.292 59 I C -1.845 174.189 176.117 -0.138 0.000 1.040 59 I CA -1.045 60.118 61.300 -0.227 0.000 1.068 59 I CB 1.900 39.581 38.000 -0.531 0.000 1.251 59 I HN 0.602 nan 8.210 nan 0.000 0.424 60 L N 7.448 128.627 121.223 -0.072 0.000 2.482 60 L HA 0.549 4.862 4.340 -0.046 0.000 0.263 60 L C -1.712 175.182 176.870 0.040 0.000 0.957 60 L CA -0.346 54.476 54.840 -0.030 0.000 0.836 60 L CB 1.903 43.948 42.059 -0.023 0.000 1.324 60 L HN 0.624 nan 8.230 nan 0.000 0.406 61 N N 2.511 121.224 118.700 0.022 0.000 2.426 61 N HA 0.235 4.948 4.740 -0.046 0.000 0.257 61 N C -0.346 175.188 175.510 0.040 0.000 1.002 61 N CA -0.290 52.800 53.050 0.067 0.000 0.942 61 N CB 0.923 39.423 38.487 0.022 0.000 1.112 61 N HN 0.805 nan 8.380 nan 0.000 0.499 62 N N 2.985 121.723 118.700 0.065 0.000 2.268 62 N HA 0.174 4.887 4.740 -0.046 0.000 0.204 62 N C 1.002 176.458 175.510 -0.089 0.000 1.124 62 N CA 0.259 53.328 53.050 0.032 0.000 0.838 62 N CB 0.093 38.642 38.487 0.104 0.000 0.994 62 N HN 0.676 nan 8.380 nan 0.000 0.489 63 G N -0.382 108.362 108.800 -0.093 0.000 2.195 63 G HA2 -0.303 3.630 3.960 -0.046 0.000 0.246 63 G HA3 -0.303 3.630 3.960 -0.046 0.000 0.246 63 G C 0.634 175.367 174.900 -0.279 0.000 0.984 63 G CA 0.579 45.538 45.100 -0.235 0.000 0.633 63 G HN 0.551 nan 8.290 nan 0.000 0.525 64 H N -1.136 118.038 119.070 0.174 0.000 2.735 64 H HA 0.456 5.015 4.556 0.005 0.000 0.250 64 H C 1.064 176.566 175.328 0.291 0.000 0.948 64 H CA 1.455 57.679 56.048 0.294 0.000 1.137 64 H CB 0.641 30.471 29.762 0.113 0.000 1.440 64 H HN 0.770 nan 8.280 nan 0.000 0.444 65 L N -1.633 119.755 121.223 0.274 0.000 3.042 65 L HA 0.421 4.733 4.340 -0.046 0.000 0.282 65 L C -1.336 175.671 176.870 0.228 0.000 1.032 65 L CA -1.568 53.374 54.840 0.171 0.000 1.001 65 L CB 0.665 42.722 42.059 -0.002 0.000 1.587 65 L HN -0.088 nan 8.230 nan 0.000 0.368 66 F N -0.890 119.165 119.950 0.176 0.000 2.495 66 F HA 0.826 5.312 4.527 -0.067 0.000 0.327 66 F C -0.680 175.150 175.800 0.050 0.000 1.103 66 F CA -0.800 57.232 58.000 0.053 0.000 0.949 66 F CB 1.245 40.215 39.000 -0.049 0.000 1.142 66 F HN 0.562 nan 8.300 nan 0.000 0.457 67 N N 2.045 120.813 118.700 0.114 0.000 2.362 67 N HA 0.599 5.312 4.740 -0.046 0.000 0.298 67 N C -1.592 173.856 175.510 -0.104 0.000 1.048 67 N CA -0.957 52.089 53.050 -0.007 0.000 0.858 67 N CB 2.504 40.987 38.487 -0.006 0.000 1.218 67 N HN 0.490 nan 8.380 nan 0.000 0.488 68 V N 1.950 121.657 119.914 -0.345 0.000 2.370 68 V HA 0.239 4.332 4.120 -0.046 0.000 0.279 68 V C -0.093 175.794 176.094 -0.346 0.000 1.029 68 V CA -0.473 61.519 62.300 -0.514 0.000 0.870 68 V CB 1.029 32.185 31.823 -1.111 0.000 0.984 68 V HN 0.668 nan 8.190 nan 0.000 0.451 69 E N 3.915 123.961 120.200 -0.256 0.000 2.214 69 E HA 0.642 4.964 4.350 -0.046 0.000 0.274 69 E C -1.400 175.063 176.600 -0.229 0.000 0.977 69 E CA -0.372 55.959 56.400 -0.115 0.000 0.827 69 E CB 1.910 31.566 29.700 -0.073 0.000 1.130 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.495 120.440 119.950 -0.009 0.000 2.579 70 F HA 0.188 4.688 4.527 -0.045 0.000 0.324 70 F C 0.085 175.908 175.800 0.039 0.000 1.058 70 F CA -1.122 56.891 58.000 0.021 0.000 0.944 70 F CB 1.401 40.408 39.000 0.012 0.000 1.245 70 F HN 0.327 nan 8.300 nan 0.000 0.477 71 D N 1.330 121.868 120.400 0.230 0.000 2.344 71 D HA 0.099 4.711 4.640 -0.046 0.000 0.253 71 D C -0.198 176.216 176.300 0.190 0.000 1.255 71 D CA -0.187 53.911 54.000 0.163 0.000 0.894 71 D CB 0.336 41.206 40.800 0.116 0.000 1.067 71 D HN 0.484 nan 8.370 nan 0.000 0.492 72 D N 1.370 121.899 120.400 0.215 0.000 2.755 72 D HA -0.019 4.594 4.640 -0.046 0.000 0.257 72 D C 0.624 177.087 176.300 0.271 0.000 1.291 72 D CA -0.297 53.855 54.000 0.253 0.000 0.836 72 D CB -0.290 40.767 40.800 0.428 0.000 1.059 72 D HN 0.200 nan 8.370 nan 0.000 0.486 73 S N -1.248 114.562 115.700 0.184 0.000 2.558 73 S HA 0.077 4.519 4.470 -0.046 0.000 0.217 73 S C 0.695 175.369 174.600 0.124 0.000 0.975 73 S CA -0.050 58.248 58.200 0.163 0.000 0.912 73 S CB 0.038 63.306 63.200 0.114 0.000 0.776 73 S HN 0.298 nan 8.310 nan 0.000 0.526 74 Q N -0.012 119.845 119.800 0.095 0.000 2.511 74 Q HA 0.324 4.637 4.340 -0.046 0.000 0.289 74 Q C -1.925 174.087 176.000 0.021 0.000 1.021 74 Q CA -0.909 54.925 55.803 0.053 0.000 0.785 74 Q CB 1.157 29.923 28.738 0.047 0.000 1.472 74 Q HN 0.017 nan 8.270 nan 0.000 0.411 75 D N 1.634 122.030 120.400 -0.006 0.000 2.597 75 D HA 0.051 4.664 4.640 -0.046 0.000 0.228 75 D C 0.270 176.572 176.300 0.005 0.000 1.120 75 D CA 0.559 54.543 54.000 -0.027 0.000 1.083 75 D CB 0.308 41.085 40.800 -0.038 0.000 1.116 75 D HN 0.272 nan 8.370 nan 0.000 0.487 76 K N 0.247 120.659 120.400 0.021 0.000 2.128 76 K HA 0.202 4.494 4.320 -0.046 0.000 0.202 76 K C 0.610 177.243 176.600 0.055 0.000 1.050 76 K CA 0.419 56.732 56.287 0.043 0.000 0.966 76 K CB 0.582 33.120 32.500 0.062 0.000 0.759 76 K HN 0.158 nan 8.250 nan 0.000 0.454 77 A N 1.699 124.542 122.820 0.038 0.000 2.375 77 A HA 0.496 4.788 4.320 -0.046 0.000 0.291 77 A C -0.596 177.071 177.584 0.138 0.000 1.160 77 A CA -0.690 51.399 52.037 0.088 0.000 0.747 77 A CB 0.799 19.680 19.000 -0.200 0.000 1.170 77 A HN 0.021 nan 8.150 nan 0.000 0.458 78 V N 0.403 120.442 119.914 0.208 0.000 3.102 78 V HA 0.938 5.030 4.120 -0.046 0.000 0.312 78 V C -1.119 175.028 176.094 0.088 0.000 1.135 78 V CA -1.024 61.359 62.300 0.137 0.000 1.022 78 V CB 1.773 33.605 31.823 0.016 0.000 1.056 78 V HN 1.128 nan 8.190 nan 0.000 0.436 79 L N 2.706 123.924 121.223 -0.009 0.000 2.410 79 L HA 0.907 5.220 4.340 -0.046 0.000 0.270 79 L C -0.482 176.301 176.870 -0.144 0.000 0.983 79 L CA -0.066 54.656 54.840 -0.197 0.000 0.822 79 L CB 1.640 43.386 42.059 -0.522 0.000 1.285 79 L HN 1.133 nan 8.230 nan 0.000 0.409 80 K N 3.060 123.365 120.400 -0.158 0.000 2.428 80 K HA 0.897 5.190 4.320 -0.046 0.000 0.279 80 K C -0.099 176.419 176.600 -0.137 0.000 1.041 80 K CA -0.434 55.791 56.287 -0.103 0.000 0.887 80 K CB 0.818 33.289 32.500 -0.049 0.000 1.535 80 K HN 1.122 nan 8.250 nan 0.000 0.417 81 G N -0.605 108.139 108.800 -0.093 0.000 2.584 81 G HA2 0.151 4.084 3.960 -0.046 0.000 0.229 81 G HA3 0.151 4.084 3.960 -0.046 0.000 0.229 81 G C 0.596 175.430 174.900 -0.110 0.000 1.320 81 G CA 0.851 45.901 45.100 -0.083 0.000 0.891 81 G HN 1.744 nan 8.290 nan 0.000 0.573 82 G N -0.560 108.197 108.800 -0.071 0.000 2.614 82 G HA2 -0.063 3.869 3.960 -0.046 0.000 0.303 82 G HA3 -0.063 3.869 3.960 -0.046 0.000 0.303 82 G C -0.329 174.569 174.900 -0.005 0.000 1.270 82 G CA 1.793 46.861 45.100 -0.054 0.000 0.988 82 G HN 1.586 nan 8.290 nan 0.000 0.551 83 P HA 0.260 nan 4.420 nan 0.000 0.255 83 P C 0.616 177.887 177.300 -0.048 0.000 1.248 83 P CA 0.238 63.337 63.100 -0.001 0.000 0.807 83 P CB 0.006 31.727 31.700 0.036 0.000 1.150 84 L N 0.239 121.401 121.223 -0.102 0.000 2.379 84 L HA 0.416 4.728 4.340 -0.046 0.000 0.269 84 L C 0.391 177.274 176.870 0.021 0.000 1.084 84 L CA -0.389 54.407 54.840 -0.073 0.000 0.802 84 L CB 0.541 42.475 42.059 -0.208 0.000 1.175 84 L HN -0.242 nan 8.230 nan 0.000 0.448 85 D N 1.754 122.214 120.400 0.101 0.000 2.408 85 D HA 0.551 5.163 4.640 -0.046 0.000 0.243 85 D C 0.233 176.595 176.300 0.103 0.000 1.075 85 D CA 0.356 54.400 54.000 0.072 0.000 0.832 85 D CB 2.021 42.852 40.800 0.052 0.000 1.162 85 D HN 0.765 nan 8.370 nan 0.000 0.515 86 G N 1.819 110.645 108.800 0.043 0.000 2.710 86 G HA2 -0.147 3.786 3.960 -0.046 0.000 0.668 86 G HA3 -0.147 3.786 3.960 -0.046 0.000 0.668 86 G C -0.477 174.446 174.900 0.038 0.000 1.320 86 G CA -0.917 44.174 45.100 -0.015 0.000 0.860 86 G HN 0.407 nan 8.290 nan 0.000 0.538 87 T N 0.677 115.188 114.554 -0.072 0.000 2.867 87 T HA 0.634 4.956 4.350 -0.046 0.000 0.282 87 T C -0.974 173.640 174.700 -0.143 0.000 1.000 87 T CA 0.075 62.150 62.100 -0.042 0.000 1.042 87 T CB 1.206 70.018 68.868 -0.094 0.000 0.973 87 T HN 0.497 nan 8.240 nan 0.000 0.465 88 Y N 1.335 121.528 120.300 -0.178 0.000 2.350 88 Y HA 0.461 4.982 4.550 -0.047 0.000 0.338 88 Y C 0.692 176.482 175.900 -0.184 0.000 0.961 88 Y CA -1.061 56.925 58.100 -0.190 0.000 1.100 88 Y CB 1.333 39.716 38.460 -0.129 0.000 1.179 88 Y HN 0.361 nan 8.280 nan 0.000 0.454 89 R N 2.565 122.865 120.500 -0.334 0.000 2.297 89 R HA 0.350 4.663 4.340 -0.046 0.000 0.308 89 R C -0.903 175.296 176.300 -0.169 0.000 1.029 89 R CA -1.078 54.814 56.100 -0.346 0.000 0.929 89 R CB 1.018 30.864 30.300 -0.757 0.000 1.046 89 R HN 0.554 nan 8.270 nan 0.000 0.461 90 L N 4.797 125.961 121.223 -0.099 0.000 2.477 90 L HA 0.069 4.381 4.340 -0.046 0.000 0.272 90 L C 0.553 177.342 176.870 -0.135 0.000 1.157 90 L CA 0.867 55.489 54.840 -0.364 0.000 0.889 90 L CB 0.441 42.141 42.059 -0.599 0.000 1.158 90 L HN 0.792 nan 8.230 nan 0.000 0.473 91 I N 2.798 123.364 120.570 -0.006 0.000 3.445 91 I HA 0.173 4.315 4.170 -0.046 0.000 0.288 91 I C -0.197 176.023 176.117 0.172 0.000 1.198 91 I CA 0.096 61.504 61.300 0.180 0.000 1.417 91 I CB 0.258 38.440 38.000 0.302 0.000 1.205 91 I HN 0.904 nan 8.210 nan 0.000 0.448 92 Q N 0.384 120.252 119.800 0.113 0.000 2.756 92 Q HA 0.384 4.697 4.340 -0.046 0.000 0.295 92 Q C -1.306 174.804 176.000 0.184 0.000 0.903 92 Q CA -0.827 55.085 55.803 0.183 0.000 0.768 92 Q CB 1.314 30.102 28.738 0.083 0.000 1.472 92 Q HN 0.146 nan 8.270 nan 0.000 0.416 93 F N -1.214 118.817 119.950 0.135 0.000 2.599 93 F HA 0.910 5.413 4.527 -0.039 0.000 0.311 93 F C -1.035 174.710 175.800 -0.091 0.000 1.076 93 F CA -0.586 57.378 58.000 -0.060 0.000 0.937 93 F CB 1.931 40.875 39.000 -0.094 0.000 1.282 93 F HN 0.875 nan 8.300 nan 0.000 0.460 94 H N -0.290 118.823 119.070 0.072 0.000 2.960 94 H HA 0.649 5.181 4.556 -0.040 0.000 0.323 94 H C -2.265 172.851 175.328 -0.354 0.000 1.326 94 H CA -1.120 54.816 56.048 -0.186 0.000 1.124 94 H CB 1.897 31.573 29.762 -0.144 0.000 1.853 94 H HN 0.664 nan 8.280 nan 0.000 0.536 95 F N -0.151 119.758 119.950 -0.068 0.000 2.611 95 F HA 0.484 4.979 4.527 -0.053 0.000 0.324 95 F C 0.139 175.999 175.800 0.101 0.000 1.061 95 F CA -0.665 57.400 58.000 0.108 0.000 0.954 95 F CB 1.981 41.161 39.000 0.300 0.000 1.301 95 F HN 0.415 nan 8.300 nan 0.000 0.482 96 H N 0.211 119.623 119.070 0.570 0.000 2.667 96 H HA 0.351 4.883 4.556 -0.040 0.000 0.353 96 H C -1.523 174.127 175.328 0.535 0.000 1.072 96 H CA -0.903 55.348 56.048 0.339 0.000 1.214 96 H CB 2.148 32.081 29.762 0.285 0.000 1.600 96 H HN 0.818 nan 8.280 nan 0.000 0.527 97 W N 1.575 123.134 121.300 0.433 0.000 3.042 97 W HA 0.687 5.309 4.660 -0.064 0.000 0.342 97 W C -0.786 175.951 176.519 0.363 0.000 1.240 97 W CA -1.326 56.230 57.345 0.351 0.000 1.166 97 W CB 0.516 30.195 29.460 0.365 0.000 1.469 97 W HN 0.686 nan 8.180 nan 0.000 0.579 98 G N -0.193 108.890 108.800 0.472 0.000 2.601 98 G HA2 0.425 4.358 3.960 -0.046 0.000 0.317 98 G HA3 0.425 4.358 3.960 -0.046 0.000 0.317 98 G C 0.256 175.386 174.900 0.384 0.000 1.246 98 G CA -0.424 44.914 45.100 0.396 0.000 1.012 98 G HN 0.909 nan 8.290 nan 0.000 0.494 99 S N -1.458 114.423 115.700 0.300 0.000 2.496 99 S HA 0.272 4.715 4.470 -0.046 0.000 0.224 99 S C 0.664 175.371 174.600 0.179 0.000 0.996 99 S CA 0.128 58.469 58.200 0.235 0.000 0.927 99 S CB -0.282 63.035 63.200 0.194 0.000 0.774 99 S HN 0.309 nan 8.310 nan 0.000 0.524 100 L N 0.533 121.855 121.223 0.165 0.000 2.376 100 L HA 0.499 4.811 4.340 -0.046 0.000 0.258 100 L C -0.083 176.839 176.870 0.086 0.000 1.013 100 L CA -0.912 53.991 54.840 0.106 0.000 0.822 100 L CB 1.484 43.595 42.059 0.087 0.000 1.388 100 L HN -0.208 nan 8.230 nan 0.000 0.413 101 D N 1.118 121.548 120.400 0.050 0.000 2.263 101 D HA -0.083 4.530 4.640 -0.046 0.000 0.208 101 D C 1.699 178.000 176.300 0.002 0.000 0.971 101 D CA 1.285 55.302 54.000 0.028 0.000 0.867 101 D CB 0.094 40.899 40.800 0.008 0.000 0.929 101 D HN 0.789 nan 8.370 nan 0.000 0.492 102 G N -0.277 108.518 108.800 -0.008 0.000 3.088 102 G HA2 0.026 3.959 3.960 -0.046 0.000 0.212 102 G HA3 0.026 3.959 3.960 -0.046 0.000 0.212 102 G C 0.363 175.212 174.900 -0.086 0.000 1.173 102 G CA -0.066 45.003 45.100 -0.050 0.000 0.779 102 G HN 0.359 nan 8.290 nan 0.000 0.540 103 Q N -3.463 116.291 119.800 -0.077 0.000 2.590 103 Q HA 0.617 4.929 4.340 -0.046 0.000 0.295 103 Q C 0.127 175.994 176.000 -0.221 0.000 0.973 103 Q CA -0.541 55.127 55.803 -0.225 0.000 0.768 103 Q CB 1.483 30.128 28.738 -0.154 0.000 1.479 103 Q HN 0.378 nan 8.270 nan 0.000 0.419 104 G N 0.522 108.961 108.800 -0.602 0.000 3.345 104 G HA2 -0.173 3.759 3.960 -0.046 0.000 0.199 104 G HA3 -0.173 3.759 3.960 -0.046 0.000 0.199 104 G C 0.085 174.873 174.900 -0.187 0.000 1.057 104 G CA 0.062 44.987 45.100 -0.292 0.000 0.865 104 G HN 1.169 nan 8.290 nan 0.000 0.449 105 S N 0.528 116.157 115.700 -0.119 0.000 2.603 105 S HA 0.607 5.049 4.470 -0.046 0.000 0.268 105 S C 0.839 175.437 174.600 -0.003 0.000 1.317 105 S CA 0.643 58.917 58.200 0.124 0.000 1.012 105 S CB 2.035 65.447 63.200 0.354 0.000 0.926 105 S HN 0.390 nan 8.310 nan 0.000 0.539 106 E N 0.596 120.896 120.200 0.167 0.000 2.079 106 E HA 0.046 4.368 4.350 -0.046 0.000 0.191 106 E C -0.100 176.509 176.600 0.014 0.000 0.961 106 E CA 0.454 56.912 56.400 0.096 0.000 0.823 106 E CB -0.154 29.573 29.700 0.046 0.000 0.789 106 E HN 0.770 nan 8.360 nan 0.000 0.459 107 H N 0.683 119.857 119.070 0.173 0.000 2.615 107 H HA 0.164 4.692 4.556 -0.046 0.000 0.363 107 H C 0.024 175.468 175.328 0.192 0.000 1.148 107 H CA 0.395 56.536 56.048 0.155 0.000 1.401 107 H CB 1.028 30.913 29.762 0.205 0.000 1.461 107 H HN 0.005 nan 8.280 nan 0.000 0.588 108 T N -1.023 113.624 114.554 0.155 0.000 2.916 108 T HA 0.594 4.917 4.350 -0.046 0.000 0.292 108 T C -0.860 173.805 174.700 -0.059 0.000 1.055 108 T CA -1.016 61.086 62.100 0.003 0.000 1.009 108 T CB 1.262 70.094 68.868 -0.060 0.000 1.118 108 T HN 0.269 nan 8.240 nan 0.000 0.497 109 V N 2.410 122.252 119.914 -0.121 0.000 2.350 109 V HA 0.352 4.444 4.120 -0.046 0.000 0.285 109 V C -0.482 175.537 176.094 -0.124 0.000 1.014 109 V CA -0.580 61.622 62.300 -0.164 0.000 0.831 109 V CB 0.707 32.477 31.823 -0.088 0.000 1.000 109 V HN 1.115 nan 8.190 nan 0.000 0.433 110 D N 4.962 125.284 120.400 -0.130 0.000 2.689 110 D HA -0.174 4.439 4.640 -0.046 0.000 0.237 110 D C 1.061 177.318 176.300 -0.072 0.000 1.148 110 D CA 0.887 54.842 54.000 -0.075 0.000 0.656 110 D CB -0.441 40.337 40.800 -0.037 0.000 1.050 110 D HN 0.811 nan 8.370 nan 0.000 0.426 111 K N -2.651 117.698 120.400 -0.085 0.000 3.547 111 K HA -0.266 4.027 4.320 -0.046 0.000 0.309 111 K C 0.572 177.106 176.600 -0.110 0.000 1.324 111 K CA 1.377 57.615 56.287 -0.082 0.000 0.988 111 K CB -1.302 31.162 32.500 -0.061 0.000 1.261 111 K HN 0.601 nan 8.250 nan 0.000 0.444 112 K N 2.434 122.751 120.400 -0.139 0.000 2.339 112 K HA 0.124 4.417 4.320 -0.046 0.000 0.286 112 K C -0.424 176.021 176.600 -0.258 0.000 1.050 112 K CA 0.087 56.243 56.287 -0.218 0.000 0.956 112 K CB 0.518 32.854 32.500 -0.272 0.000 0.990 112 K HN -0.023 nan 8.250 nan 0.000 0.475 113 K N 3.587 123.822 120.400 -0.274 0.000 2.156 113 K HA 0.197 4.490 4.320 -0.046 0.000 0.271 113 K C -0.908 175.516 176.600 -0.292 0.000 0.995 113 K CA -0.631 55.514 56.287 -0.237 0.000 0.890 113 K CB 0.903 33.249 32.500 -0.257 0.000 1.073 113 K HN 0.391 nan 8.250 nan 0.000 0.454 114 Y N -0.133 120.054 120.300 -0.189 0.000 2.480 114 Y HA 0.221 4.743 4.550 -0.046 0.000 0.323 114 Y C 1.369 177.248 175.900 -0.034 0.000 1.267 114 Y CA -0.292 57.752 58.100 -0.095 0.000 1.336 114 Y CB 1.052 39.489 38.460 -0.038 0.000 1.361 114 Y HN 0.723 nan 8.280 nan 0.000 0.518 115 A N 0.632 123.570 122.820 0.196 0.000 2.015 115 A HA 0.380 4.673 4.320 -0.046 0.000 0.219 115 A C 0.765 178.478 177.584 0.215 0.000 1.163 115 A CA 1.605 53.725 52.037 0.139 0.000 0.646 115 A CB -0.537 18.521 19.000 0.098 0.000 0.806 115 A HN 0.752 nan 8.150 nan 0.000 0.448 116 A N -1.704 121.291 122.820 0.291 0.000 2.564 116 A HA 0.665 4.957 4.320 -0.046 0.000 0.291 116 A C -1.058 176.773 177.584 0.412 0.000 1.102 116 A CA -0.207 52.065 52.037 0.393 0.000 0.660 116 A CB 0.737 19.993 19.000 0.428 0.000 1.283 116 A HN 0.222 nan 8.150 nan 0.000 0.430 117 E N 0.013 120.472 120.200 0.432 0.000 2.291 117 E HA 0.502 4.824 4.350 -0.046 0.000 0.276 117 E C -2.032 174.657 176.600 0.147 0.000 0.896 117 E CA -0.622 55.941 56.400 0.272 0.000 0.774 117 E CB 1.703 31.538 29.700 0.225 0.000 1.227 117 E HN 0.787 nan 8.360 nan 0.000 0.413 118 L N 4.767 126.014 121.223 0.041 0.000 2.289 118 L HA 0.438 4.751 4.340 -0.046 0.000 0.285 118 L C -1.499 175.279 176.870 -0.152 0.000 1.049 118 L CA -0.068 54.620 54.840 -0.255 0.000 0.804 118 L CB 0.920 42.815 42.059 -0.274 0.000 1.195 118 L HN 0.631 nan 8.230 nan 0.000 0.428 119 H N 5.508 124.416 119.070 -0.271 0.000 2.587 119 H HA 0.479 5.006 4.556 -0.047 0.000 0.325 119 H C -1.032 174.146 175.328 -0.251 0.000 1.012 119 H CA -0.837 55.093 56.048 -0.198 0.000 1.213 119 H CB 1.420 31.059 29.762 -0.205 0.000 1.431 119 H HN 0.503 nan 8.280 nan 0.000 0.492 120 L N 4.671 125.913 121.223 0.033 0.000 2.264 120 L HA 0.237 4.550 4.340 -0.046 0.000 0.287 120 L C -0.423 176.425 176.870 -0.037 0.000 1.039 120 L CA -0.633 54.212 54.840 0.007 0.000 0.829 120 L CB 1.060 43.168 42.059 0.081 0.000 1.211 120 L HN 0.383 nan 8.230 nan 0.000 0.427 121 V N 2.879 122.748 119.914 -0.075 0.000 2.461 121 V HA 0.279 4.372 4.120 -0.046 0.000 0.275 121 V C -0.322 175.702 176.094 -0.117 0.000 1.047 121 V CA -0.467 61.841 62.300 0.012 0.000 0.955 121 V CB 0.579 32.501 31.823 0.164 0.000 0.988 121 V HN 0.620 nan 8.190 nan 0.000 0.471 122 H N 3.389 122.551 119.070 0.155 0.000 2.747 122 H HA 0.651 5.181 4.556 -0.043 0.000 0.371 122 H C -0.703 174.863 175.328 0.396 0.000 1.161 122 H CA -0.705 55.460 56.048 0.196 0.000 1.167 122 H CB 1.590 31.416 29.762 0.107 0.000 1.732 122 H HN 0.786 nan 8.280 nan 0.000 0.544 123 W N 1.051 122.586 121.300 0.392 0.000 2.736 123 W HA 0.425 5.057 4.660 -0.046 0.000 0.335 123 W C -0.745 175.790 176.519 0.027 0.000 1.059 123 W CA -0.920 56.585 57.345 0.267 0.000 1.226 123 W CB 0.994 30.607 29.460 0.254 0.000 1.416 123 W HN 0.451 nan 8.180 nan 0.000 0.505 124 N N 3.339 122.018 118.700 -0.035 0.000 2.429 124 N HA -0.017 4.696 4.740 -0.046 0.000 0.271 124 N C 0.718 176.125 175.510 -0.171 0.000 1.272 124 N CA 0.637 53.321 53.050 -0.610 0.000 0.921 124 N CB 0.777 38.991 38.487 -0.455 0.000 1.128 124 N HN 0.535 nan 8.380 nan 0.000 0.481 128 Y N 1.021 121.369 120.300 0.080 0.000 2.471 128 Y HA 0.267 4.789 4.550 -0.046 0.000 0.286 128 Y C 1.618 177.570 175.900 0.086 0.000 1.188 128 Y CA 0.913 59.054 58.100 0.067 0.000 1.286 128 Y CB 0.676 39.151 38.460 0.026 0.000 1.072 128 Y HN 0.484 nan 8.280 nan 0.000 0.517 129 G N 0.640 109.607 108.800 0.279 0.000 2.990 129 G HA2 -0.365 3.568 3.960 -0.046 0.000 0.225 129 G HA3 -0.365 3.568 3.960 -0.046 0.000 0.225 129 G C -0.034 174.921 174.900 0.091 0.000 1.304 129 G CA 0.740 45.970 45.100 0.218 0.000 0.816 129 G HN 0.524 nan 8.290 nan 0.000 0.528 130 D N -1.894 118.353 120.400 -0.255 0.000 2.596 130 D HA 0.578 5.190 4.640 -0.046 0.000 0.262 130 D C 0.591 176.304 176.300 -0.978 0.000 1.210 130 D CA -0.279 53.236 54.000 -0.808 0.000 0.873 130 D CB 0.024 40.616 40.800 -0.346 0.000 1.408 130 D HN 0.284 nan 8.370 nan 0.000 0.441 131 F N 0.851 120.011 119.950 -1.317 0.000 2.126 131 F HA 0.066 4.569 4.527 -0.040 0.000 0.299 131 F C 2.155 177.735 175.800 -0.368 0.000 1.096 131 F CA 2.394 59.883 58.000 -0.853 0.000 1.255 131 F CB -0.363 38.238 39.000 -0.665 0.000 0.997 131 F HN 0.515 nan 8.300 nan 0.000 0.479 132 G N 0.229 108.915 108.800 -0.190 0.000 2.432 132 G HA2 -0.222 3.711 3.960 -0.046 0.000 0.219 132 G HA3 -0.222 3.711 3.960 -0.046 0.000 0.219 132 G C 1.693 176.459 174.900 -0.222 0.000 1.135 132 G CA 0.702 45.709 45.100 -0.156 0.000 0.767 132 G HN 0.208 nan 8.290 nan 0.000 0.550 133 K N 0.706 120.976 120.400 -0.216 0.000 2.186 133 K HA 0.263 4.556 4.320 -0.046 0.000 0.202 133 K C 2.800 179.240 176.600 -0.266 0.000 1.052 133 K CA 0.869 57.052 56.287 -0.173 0.000 0.965 133 K CB -0.624 31.838 32.500 -0.064 0.000 0.746 133 K HN 0.227 nan 8.250 nan 0.000 0.457 134 A N 1.740 124.402 122.820 -0.263 0.000 1.908 134 A HA -0.128 4.164 4.320 -0.046 0.000 0.218 134 A C 2.069 179.424 177.584 -0.381 0.000 1.181 134 A CA 1.886 53.773 52.037 -0.250 0.000 0.627 134 A CB -0.836 18.139 19.000 -0.041 0.000 0.818 134 A HN 0.149 nan 8.150 nan 0.000 0.445 135 V N -2.732 116.899 119.914 -0.471 0.000 3.590 135 V HA -0.009 4.084 4.120 -0.046 0.000 0.272 135 V C 1.062 177.000 176.094 -0.260 0.000 1.233 135 V CA 1.530 63.599 62.300 -0.385 0.000 1.182 135 V CB -1.066 30.488 31.823 -0.448 0.000 0.901 135 V HN 0.612 nan 8.190 nan 0.000 0.485 136 Q N -0.349 119.280 119.800 -0.286 0.000 2.217 136 Q HA 0.303 4.615 4.340 -0.046 0.000 0.217 136 Q C -0.122 175.720 176.000 -0.264 0.000 0.844 136 Q CA -0.080 55.587 55.803 -0.227 0.000 0.957 136 Q CB 0.711 29.329 28.738 -0.200 0.000 1.127 136 Q HN 0.635 nan 8.270 nan 0.000 0.503 137 Q N 0.377 119.968 119.800 -0.348 0.000 2.365 137 Q HA 0.234 4.547 4.340 -0.046 0.000 0.269 137 Q C -2.010 173.890 176.000 -0.167 0.000 1.061 137 Q CA -2.080 53.517 55.803 -0.343 0.000 0.816 137 Q CB 1.633 29.909 28.738 -0.769 0.000 1.325 137 Q HN -0.079 nan 8.270 nan 0.000 0.446 138 P HA -0.132 nan 4.420 nan 0.000 0.222 138 P C 0.099 177.415 177.300 0.025 0.000 1.147 138 P CA 1.282 64.373 63.100 -0.015 0.000 0.790 138 P CB 0.426 32.131 31.700 0.008 0.000 0.780 139 D N -1.556 118.882 120.400 0.064 0.000 2.696 139 D HA 0.138 4.750 4.640 -0.046 0.000 0.269 139 D C 1.541 177.997 176.300 0.259 0.000 1.319 139 D CA -0.476 53.622 54.000 0.164 0.000 0.826 139 D CB -0.912 40.010 40.800 0.203 0.000 1.086 139 D HN 0.005 nan 8.370 nan 0.000 0.481 140 G N 0.252 109.122 108.800 0.117 0.000 2.448 140 G HA2 0.138 4.070 3.960 -0.046 0.000 0.218 140 G HA3 0.138 4.070 3.960 -0.046 0.000 0.218 140 G C 0.647 175.703 174.900 0.260 0.000 1.135 140 G CA 0.359 45.536 45.100 0.129 0.000 0.784 140 G HN 0.294 nan 8.290 nan 0.000 0.543 141 L N -0.656 120.708 121.223 0.235 0.000 2.333 141 L HA 0.777 5.089 4.340 -0.046 0.000 0.263 141 L C -0.654 176.274 176.870 0.098 0.000 1.014 141 L CA -1.209 53.785 54.840 0.257 0.000 0.820 141 L CB 2.503 44.611 42.059 0.082 0.000 1.352 141 L HN -0.008 nan 8.230 nan 0.000 0.421 142 A N 1.490 124.296 122.820 -0.024 0.000 2.402 142 A HA 0.751 5.044 4.320 -0.046 0.000 0.291 142 A C -1.245 176.187 177.584 -0.253 0.000 1.051 142 A CA -0.431 51.377 52.037 -0.381 0.000 0.716 142 A CB 1.568 20.055 19.000 -0.855 0.000 1.223 142 A HN 0.325 nan 8.150 nan 0.000 0.425 143 V N 2.987 122.598 119.914 -0.505 0.000 2.495 143 V HA 0.463 4.556 4.120 -0.046 0.000 0.298 143 V C -0.576 175.321 176.094 -0.328 0.000 1.031 143 V CA -0.604 61.408 62.300 -0.480 0.000 0.871 143 V CB 1.502 32.669 31.823 -1.095 0.000 0.988 143 V HN 0.811 nan 8.190 nan 0.000 0.432 144 L N 4.755 125.943 121.223 -0.059 0.000 2.257 144 L HA 0.795 5.107 4.340 -0.046 0.000 0.290 144 L C 0.552 177.494 176.870 0.120 0.000 1.044 144 L CA 0.320 55.164 54.840 0.006 0.000 0.810 144 L CB 0.795 42.880 42.059 0.044 0.000 1.193 144 L HN 0.745 nan 8.230 nan 0.000 0.425 145 G N 6.382 115.291 108.800 0.180 0.000 2.343 145 G HA2 0.633 4.565 3.960 -0.046 0.000 0.319 145 G HA3 0.633 4.565 3.960 -0.046 0.000 0.319 145 G C -0.900 173.947 174.900 -0.089 0.000 1.126 145 G CA -0.407 44.824 45.100 0.218 0.000 0.889 145 G HN 0.581 nan 8.290 nan 0.000 0.457 146 I N 1.622 122.122 120.570 -0.116 0.000 2.498 146 I HA 0.337 4.480 4.170 -0.046 0.000 0.290 146 I C -0.813 175.194 176.117 -0.183 0.000 1.032 146 I CA -0.698 60.499 61.300 -0.173 0.000 1.073 146 I CB 2.132 40.109 38.000 -0.038 0.000 1.251 146 I HN 0.246 nan 8.210 nan 0.000 0.426 147 F N 5.901 125.818 119.950 -0.054 0.000 2.389 147 F HA 0.442 4.941 4.527 -0.046 0.000 0.337 147 F C -0.098 175.660 175.800 -0.069 0.000 1.112 147 F CA -0.450 57.438 58.000 -0.188 0.000 1.192 147 F CB 0.718 39.252 39.000 -0.778 0.000 1.185 147 F HN 0.130 nan 8.300 nan 0.000 0.552 148 L N 3.183 124.561 121.223 0.259 0.000 2.362 148 L HA 0.478 4.790 4.340 -0.046 0.000 0.275 148 L C -0.448 176.578 176.870 0.260 0.000 0.998 148 L CA -0.712 54.261 54.840 0.221 0.000 0.820 148 L CB 1.844 44.029 42.059 0.211 0.000 1.270 148 L HN 0.601 nan 8.230 nan 0.000 0.415 149 K N 1.705 122.237 120.400 0.220 0.000 2.340 149 K HA 0.815 5.108 4.320 -0.046 0.000 0.244 149 K C -1.193 175.463 176.600 0.094 0.000 0.973 149 K CA -0.951 55.462 56.287 0.210 0.000 0.828 149 K CB 2.054 34.707 32.500 0.255 0.000 1.226 149 K HN 0.149 nan 8.250 nan 0.000 0.437 150 V N 1.770 121.716 119.914 0.053 0.000 2.461 150 V HA 0.471 4.564 4.120 -0.046 0.000 0.275 150 V C 0.538 176.640 176.094 0.013 0.000 1.047 150 V CA 0.727 63.034 62.300 0.011 0.000 0.955 150 V CB 0.330 32.148 31.823 -0.008 0.000 0.988 150 V HN 1.097 nan 8.190 nan 0.000 0.471 151 G N 3.720 112.523 108.800 0.006 0.000 3.218 151 G HA2 0.297 4.230 3.960 -0.046 0.000 0.143 151 G HA3 0.297 4.230 3.960 -0.046 0.000 0.143 151 G C -0.127 174.774 174.900 0.002 0.000 1.220 151 G CA 0.301 45.405 45.100 0.008 0.000 1.382 151 G HN 0.808 nan 8.290 nan 0.000 0.682 152 S N 0.434 116.139 115.700 0.008 0.000 2.617 152 S HA 0.694 5.136 4.470 -0.046 0.000 0.269 152 S C 0.513 175.116 174.600 0.005 0.000 1.292 152 S CA 0.420 58.623 58.200 0.006 0.000 1.010 152 S CB 1.407 64.614 63.200 0.011 0.000 0.944 152 S HN 1.753 nan 8.310 nan 0.000 0.536 153 A N 1.167 123.989 122.820 0.003 0.000 2.445 153 A HA 0.450 4.743 4.320 -0.046 0.000 0.242 153 A C 0.265 177.863 177.584 0.022 0.000 1.075 153 A CA -0.341 51.699 52.037 0.005 0.000 0.777 153 A CB -0.110 18.893 19.000 0.005 0.000 1.013 153 A HN 0.762 nan 8.150 nan 0.000 0.493 154 K N 2.990 123.410 120.400 0.032 0.000 2.292 154 K HA 0.451 4.743 4.320 -0.046 0.000 0.270 154 K C -2.289 174.357 176.600 0.076 0.000 1.062 154 K CA -2.230 54.093 56.287 0.059 0.000 0.916 154 K CB 1.066 33.613 32.500 0.079 0.000 1.166 154 K HN 0.285 nan 8.250 nan 0.000 0.458 155 P HA -0.131 nan 4.420 nan 0.000 0.215 155 P C 0.863 178.231 177.300 0.114 0.000 1.157 155 P CA 1.293 64.437 63.100 0.074 0.000 0.874 155 P CB 0.220 31.951 31.700 0.053 0.000 0.790 156 G N -0.993 107.880 108.800 0.121 0.000 2.586 156 G HA2 -0.171 3.761 3.960 -0.046 0.000 0.215 156 G HA3 -0.171 3.761 3.960 -0.046 0.000 0.215 156 G C 1.232 176.335 174.900 0.338 0.000 1.128 156 G CA 0.184 45.387 45.100 0.171 0.000 0.774 156 G HN 0.239 nan 8.290 nan 0.000 0.543 157 L N -0.696 120.699 121.223 0.288 0.000 2.556 157 L HA 0.355 4.668 4.340 -0.046 0.000 0.226 157 L C 2.406 179.438 176.870 0.270 0.000 1.089 157 L CA 0.755 55.795 54.840 0.334 0.000 0.864 157 L CB 0.201 42.398 42.059 0.231 0.000 1.067 157 L HN 0.137 nan 8.230 nan 0.000 0.477 158 Q N 0.568 120.494 119.800 0.209 0.000 2.135 158 Q HA -0.275 4.038 4.340 -0.046 0.000 0.204 158 Q C 2.212 178.322 176.000 0.184 0.000 0.981 158 Q CA 2.098 57.993 55.803 0.153 0.000 0.856 158 Q CB -0.212 28.592 28.738 0.110 0.000 0.902 158 Q HN 0.523 nan 8.270 nan 0.000 0.425 159 K N -1.002 119.569 120.400 0.285 0.000 2.103 159 K HA -0.136 4.157 4.320 -0.046 0.000 0.207 159 K C 1.750 178.553 176.600 0.338 0.000 1.048 159 K CA 1.497 57.984 56.287 0.333 0.000 0.930 159 K CB -0.028 32.752 32.500 0.466 0.000 0.716 159 K HN 0.145 nan 8.250 nan 0.000 0.444 160 V N 0.486 120.568 119.914 0.280 0.000 2.307 160 V HA -0.217 3.876 4.120 -0.046 0.000 0.245 160 V C 2.321 178.333 176.094 -0.137 0.000 1.045 160 V CA 1.498 63.789 62.300 -0.016 0.000 1.024 160 V CB -0.222 31.640 31.823 0.064 0.000 0.651 160 V HN 0.158 nan 8.190 nan 0.000 0.449 161 V N 0.388 120.300 119.914 -0.004 0.000 2.324 161 V HA -0.302 3.790 4.120 -0.046 0.000 0.250 161 V C 2.331 178.380 176.094 -0.075 0.000 1.060 161 V CA 2.340 64.620 62.300 -0.033 0.000 1.042 161 V CB -0.714 31.129 31.823 0.034 0.000 0.650 161 V HN 0.585 nan 8.190 nan 0.000 0.450 162 D N -0.559 119.831 120.400 -0.017 0.000 2.144 162 D HA -0.136 4.477 4.640 -0.046 0.000 0.199 162 D C 2.006 178.272 176.300 -0.055 0.000 0.984 162 D CA 1.328 55.319 54.000 -0.014 0.000 0.834 162 D CB -0.219 40.605 40.800 0.039 0.000 0.955 162 D HN 0.367 nan 8.370 nan 0.000 0.465 163 V N 0.910 120.770 119.914 -0.090 0.000 3.217 163 V HA -0.068 4.025 4.120 -0.046 0.000 0.264 163 V C 2.208 178.148 176.094 -0.257 0.000 1.135 163 V CA 0.427 62.639 62.300 -0.147 0.000 1.142 163 V CB -0.269 31.459 31.823 -0.160 0.000 0.754 163 V HN 0.166 nan 8.190 nan 0.000 0.484 164 L N -0.440 120.589 121.223 -0.323 0.000 2.127 164 L HA -0.191 4.122 4.340 -0.046 0.000 0.211 164 L C 2.309 179.036 176.870 -0.239 0.000 1.089 164 L CA 1.744 56.356 54.840 -0.380 0.000 0.757 164 L CB -0.775 41.028 42.059 -0.427 0.000 0.899 164 L HN 0.351 nan 8.230 nan 0.000 0.434 165 D N -0.044 120.259 120.400 -0.162 0.000 2.149 165 D HA -0.158 4.455 4.640 -0.046 0.000 0.198 165 D C 2.311 178.550 176.300 -0.102 0.000 0.990 165 D CA 1.856 55.790 54.000 -0.110 0.000 0.839 165 D CB -0.008 40.746 40.800 -0.076 0.000 0.948 165 D HN 0.410 nan 8.370 nan 0.000 0.460 166 S N 0.379 116.012 115.700 -0.111 0.000 2.515 166 S HA -0.071 4.372 4.470 -0.046 0.000 0.231 166 S C 1.661 176.199 174.600 -0.103 0.000 0.987 166 S CA 0.145 58.289 58.200 -0.092 0.000 0.936 166 S CB -0.467 62.686 63.200 -0.080 0.000 0.766 166 S HN 0.478 nan 8.310 nan 0.000 0.528 167 I N -2.314 118.171 120.570 -0.141 0.000 3.326 167 I HA 0.502 4.645 4.170 -0.046 0.000 0.336 167 I C 1.109 177.156 176.117 -0.117 0.000 1.543 167 I CA -0.770 60.451 61.300 -0.131 0.000 1.013 167 I CB 0.412 38.306 38.000 -0.175 0.000 1.468 167 I HN -0.054 nan 8.210 nan 0.000 0.515 168 K N 1.833 122.175 120.400 -0.097 0.000 2.074 168 K HA -0.093 4.200 4.320 -0.046 0.000 0.209 168 K C 0.830 177.403 176.600 -0.046 0.000 1.048 168 K CA 2.047 58.289 56.287 -0.075 0.000 0.926 168 K CB -0.011 32.454 32.500 -0.059 0.000 0.713 168 K HN 0.704 nan 8.250 nan 0.000 0.444 169 T N -1.397 113.134 114.554 -0.038 0.000 2.952 169 T HA 0.216 4.538 4.350 -0.046 0.000 0.286 169 T C -0.539 174.148 174.700 -0.022 0.000 1.024 169 T CA -1.106 60.981 62.100 -0.022 0.000 1.029 169 T CB 1.687 70.543 68.868 -0.020 0.000 1.094 169 T HN 0.090 nan 8.240 nan 0.000 0.515 170 K N 0.222 120.612 120.400 -0.016 0.000 2.491 170 K HA 0.277 4.570 4.320 -0.046 0.000 0.279 170 K C 1.347 177.924 176.600 -0.038 0.000 1.026 170 K CA 1.228 57.496 56.287 -0.031 0.000 1.070 170 K CB -0.694 31.775 32.500 -0.052 0.000 0.887 170 K HN 1.096 nan 8.250 nan 0.000 0.481 171 G N 3.397 112.177 108.800 -0.035 0.000 2.232 171 G HA2 -0.240 3.693 3.960 -0.046 0.000 0.226 171 G HA3 -0.240 3.693 3.960 -0.046 0.000 0.226 171 G C -0.274 174.608 174.900 -0.031 0.000 0.996 171 G CA -0.062 45.018 45.100 -0.033 0.000 0.626 171 G HN 0.601 nan 8.290 nan 0.000 0.509 172 K N 1.250 121.629 120.400 -0.035 0.000 2.237 172 K HA 0.564 4.857 4.320 -0.046 0.000 0.270 172 K C 0.297 176.867 176.600 -0.049 0.000 1.015 172 K CA 0.565 56.827 56.287 -0.042 0.000 0.949 172 K CB 1.286 33.756 32.500 -0.050 0.000 0.976 172 K HN 0.567 nan 8.250 nan 0.000 0.472 173 S N -0.237 115.433 115.700 -0.050 0.000 2.588 173 S HA 0.818 5.260 4.470 -0.046 0.000 0.275 173 S C -1.302 173.264 174.600 -0.057 0.000 1.130 173 S CA -1.058 57.107 58.200 -0.057 0.000 0.855 173 S CB 2.130 65.305 63.200 -0.042 0.000 1.116 173 S HN 0.677 nan 8.310 nan 0.000 0.472 174 A N 1.025 123.807 122.820 -0.063 0.000 2.515 174 A HA 0.715 5.008 4.320 -0.046 0.000 0.298 174 A C -1.335 176.250 177.584 0.002 0.000 1.059 174 A CA -0.830 51.184 52.037 -0.037 0.000 0.698 174 A CB 0.962 19.928 19.000 -0.056 0.000 1.289 174 A HN 0.791 nan 8.150 nan 0.000 0.404 175 D N 0.422 120.837 120.400 0.025 0.000 2.424 175 D HA 0.329 4.942 4.640 -0.046 0.000 0.244 175 D C -1.185 175.200 176.300 0.142 0.000 1.134 175 D CA 1.217 55.245 54.000 0.047 0.000 0.881 175 D CB 0.694 41.508 40.800 0.023 0.000 1.191 175 D HN 0.324 nan 8.370 nan 0.000 0.445 176 F N 1.915 121.810 119.950 -0.090 0.000 2.872 176 F HA 0.092 4.599 4.527 -0.034 0.000 0.363 176 F C -0.165 175.588 175.800 -0.078 0.000 1.357 176 F CA -0.584 57.359 58.000 -0.094 0.000 1.174 176 F CB 0.414 39.319 39.000 -0.159 0.000 1.860 176 F HN 0.094 nan 8.300 nan 0.000 0.615 177 T N -1.063 113.379 114.554 -0.186 0.000 2.927 177 T HA 0.326 4.649 4.350 -0.046 0.000 0.281 177 T C 0.500 175.077 174.700 -0.205 0.000 0.998 177 T CA -0.467 61.532 62.100 -0.169 0.000 1.019 177 T CB 1.347 70.166 68.868 -0.081 0.000 1.061 177 T HN 0.424 nan 8.240 nan 0.000 0.518 178 N N -0.714 117.916 118.700 -0.117 0.000 2.741 178 N HA -0.176 4.536 4.740 -0.046 0.000 0.250 178 N C -0.839 174.618 175.510 -0.088 0.000 1.115 178 N CA 0.440 53.442 53.050 -0.080 0.000 0.724 178 N CB -1.513 36.931 38.487 -0.071 0.000 1.090 178 N HN 0.734 nan 8.380 nan 0.000 0.558 179 F N 1.932 121.737 119.950 -0.240 0.000 2.404 179 F HA 0.321 4.826 4.527 -0.037 0.000 0.345 179 F C 0.374 176.229 175.800 0.091 0.000 1.110 179 F CA -0.840 57.064 58.000 -0.160 0.000 1.130 179 F CB 0.795 39.620 39.000 -0.292 0.000 1.129 179 F HN -0.134 nan 8.300 nan 0.000 0.500 180 D N 8.513 128.439 120.400 -0.789 0.000 2.412 180 D HA 0.254 4.866 4.640 -0.046 0.000 0.224 180 D C -1.721 174.213 176.300 -0.610 0.000 1.093 180 D CA -2.313 51.414 54.000 -0.455 0.000 0.850 180 D CB 1.725 42.360 40.800 -0.274 0.000 1.046 180 D HN 0.320 nan 8.370 nan 0.000 0.507 181 P HA -0.060 nan 4.420 nan 0.000 0.230 181 P C 1.032 178.391 177.300 0.098 0.000 1.158 181 P CA 0.337 63.493 63.100 0.093 0.000 0.769 181 P CB 0.495 32.231 31.700 0.060 0.000 0.807 182 R N -0.108 120.447 120.500 0.092 0.000 2.193 182 R HA -0.015 4.297 4.340 -0.046 0.000 0.229 182 R C 2.455 178.774 176.300 0.031 0.000 1.110 182 R CA 1.250 57.407 56.100 0.094 0.000 0.988 182 R CB -0.968 29.368 30.300 0.060 0.000 0.871 182 R HN 0.241 nan 8.270 nan 0.000 0.458 183 G N 0.317 109.108 108.800 -0.015 0.000 2.679 183 G HA2 -0.100 3.833 3.960 -0.046 0.000 0.212 183 G HA3 -0.100 3.833 3.960 -0.046 0.000 0.212 183 G C 1.106 176.053 174.900 0.078 0.000 1.137 183 G CA 0.171 45.279 45.100 0.013 0.000 0.787 183 G HN 0.184 nan 8.290 nan 0.000 0.534 184 L N -0.017 121.262 121.223 0.093 0.000 2.693 184 L HA 0.396 4.709 4.340 -0.046 0.000 0.235 184 L C 0.385 177.295 176.870 0.066 0.000 1.127 184 L CA -0.234 54.671 54.840 0.109 0.000 0.914 184 L CB 0.188 42.305 42.059 0.096 0.000 1.193 184 L HN 0.022 nan 8.230 nan 0.000 0.502 185 L N 2.295 123.546 121.223 0.047 0.000 2.326 185 L HA 0.350 4.663 4.340 -0.046 0.000 0.278 185 L C -1.749 175.128 176.870 0.012 0.000 1.092 185 L CA -1.760 53.092 54.840 0.019 0.000 0.810 185 L CB 0.592 42.649 42.059 -0.004 0.000 1.153 185 L HN -0.117 nan 8.230 nan 0.000 0.439 186 P HA 0.104 nan 4.420 nan 0.000 0.277 186 P C 0.183 177.472 177.300 -0.018 0.000 1.276 186 P CA -0.402 62.698 63.100 -0.001 0.000 0.788 186 P CB 1.175 32.872 31.700 -0.005 0.000 1.114 187 E N -0.562 119.625 120.200 -0.022 0.000 2.028 187 E HA -0.075 4.247 4.350 -0.046 0.000 0.191 187 E C 0.881 177.453 176.600 -0.047 0.000 0.988 187 E CA 1.007 57.388 56.400 -0.031 0.000 0.799 187 E CB -0.154 29.529 29.700 -0.028 0.000 0.755 187 E HN 0.355 nan 8.360 nan 0.000 0.447 188 S N -0.561 115.101 115.700 -0.063 0.000 2.616 188 S HA 0.257 4.699 4.470 -0.046 0.000 0.277 188 S C 0.329 174.880 174.600 -0.081 0.000 1.234 188 S CA -0.595 57.555 58.200 -0.085 0.000 1.028 188 S CB 0.705 63.827 63.200 -0.131 0.000 0.988 188 S HN 0.197 nan 8.310 nan 0.000 0.522 189 L N 2.573 123.757 121.223 -0.064 0.000 2.965 189 L HA 0.326 4.638 4.340 -0.046 0.000 0.254 189 L C -0.241 176.659 176.870 0.051 0.000 1.220 189 L CA -0.294 54.534 54.840 -0.021 0.000 1.023 189 L CB 0.023 42.070 42.059 -0.019 0.000 1.355 189 L HN 0.535 nan 8.230 nan 0.000 0.545 190 D N 1.194 121.534 120.400 -0.100 0.000 2.399 190 D HA 0.254 4.867 4.640 -0.046 0.000 0.241 190 D C -0.449 175.760 176.300 -0.152 0.000 1.133 190 D CA 0.716 54.587 54.000 -0.216 0.000 0.890 190 D CB 0.829 41.236 40.800 -0.654 0.000 1.201 190 D HN 0.122 nan 8.370 nan 0.000 0.432 191 Y N -1.691 118.558 120.300 -0.085 0.000 2.670 191 Y HA 0.602 5.125 4.550 -0.045 0.000 0.334 191 Y C -1.525 174.411 175.900 0.061 0.000 1.185 191 Y CA -1.444 56.623 58.100 -0.055 0.000 1.053 191 Y CB 1.060 39.526 38.460 0.009 0.000 1.298 191 Y HN 0.233 nan 8.280 nan 0.000 0.459 192 W N 0.722 122.276 121.300 0.423 0.000 2.706 192 W HA 0.645 5.277 4.660 -0.047 0.000 0.346 192 W C -0.801 175.963 176.519 0.409 0.000 1.071 192 W CA -0.757 56.771 57.345 0.305 0.000 1.206 192 W CB 2.329 31.944 29.460 0.259 0.000 1.413 192 W HN 0.720 nan 8.180 nan 0.000 0.542 193 T N 2.440 117.347 114.554 0.588 0.000 2.933 193 T HA 0.649 4.972 4.350 -0.046 0.000 0.305 193 T C -1.704 173.256 174.700 0.434 0.000 1.092 193 T CA -0.216 62.156 62.100 0.453 0.000 1.008 193 T CB 1.313 70.407 68.868 0.376 0.000 1.102 193 T HN 0.341 nan 8.240 nan 0.000 0.469 194 Y N 1.977 122.418 120.300 0.234 0.000 2.677 194 Y HA 0.774 5.296 4.550 -0.046 0.000 0.334 194 Y C -3.301 172.734 175.900 0.224 0.000 1.196 194 Y CA -2.406 55.808 58.100 0.190 0.000 1.059 194 Y CB 0.732 39.286 38.460 0.157 0.000 1.315 194 Y HN 0.403 nan 8.280 nan 0.000 0.455 195 P HA 0.517 nan 4.420 nan 0.000 0.293 195 P C -0.544 176.838 177.300 0.135 0.000 1.300 195 P CA 0.335 63.469 63.100 0.058 0.000 0.792 195 P CB 2.013 33.781 31.700 0.114 0.000 0.925 196 G N 1.838 110.709 108.800 0.117 0.000 3.039 196 G HA2 0.655 4.588 3.960 -0.046 0.000 0.202 196 G HA3 0.655 4.588 3.960 -0.046 0.000 0.202 196 G C -0.895 174.169 174.900 0.274 0.000 1.151 196 G CA -0.343 44.944 45.100 0.311 0.000 0.836 196 G HN 0.651 nan 8.290 nan 0.000 0.598 197 S N -1.564 114.371 115.700 0.392 0.000 2.720 197 S HA 0.729 5.172 4.470 -0.046 0.000 0.287 197 S C -0.709 174.103 174.600 0.354 0.000 1.168 197 S CA -0.751 57.606 58.200 0.262 0.000 0.832 197 S CB 1.062 64.368 63.200 0.176 0.000 1.166 197 S HN 0.579 nan 8.310 nan 0.000 0.493 198 L N 1.388 122.726 121.223 0.192 0.000 2.452 198 L HA 0.330 4.643 4.340 -0.046 0.000 0.267 198 L C 1.670 178.668 176.870 0.213 0.000 1.188 198 L CA -0.012 54.952 54.840 0.206 0.000 0.821 198 L CB 1.017 43.127 42.059 0.085 0.000 1.102 198 L HN 1.098 nan 8.230 nan 0.000 0.470 199 T N -3.653 111.073 114.554 0.286 0.000 3.086 199 T HA 0.075 4.398 4.350 -0.046 0.000 0.250 199 T C 0.482 175.291 174.700 0.182 0.000 1.074 199 T CA 0.072 62.321 62.100 0.249 0.000 0.988 199 T CB -0.347 68.682 68.868 0.269 0.000 0.988 199 T HN 0.709 nan 8.240 nan 0.000 0.530 200 T N -0.959 113.556 114.554 -0.065 0.000 2.907 200 T HA 0.642 4.964 4.350 -0.046 0.000 0.292 200 T C -3.378 170.739 174.700 -0.972 0.000 1.043 200 T CA -2.465 59.275 62.100 -0.600 0.000 1.003 200 T CB 1.815 70.471 68.868 -0.355 0.000 1.084 200 T HN -0.228 nan 8.240 nan 0.000 0.483 201 P HA 0.127 nan 4.420 nan 0.000 0.266 201 P C -1.543 175.128 177.300 -1.047 0.000 1.193 201 P CA -1.053 60.961 63.100 -1.809 0.000 0.770 201 P CB 0.094 30.011 31.700 -2.972 0.000 0.836 202 P HA 0.010 nan 4.420 nan 0.000 0.247 202 P C 0.170 177.240 177.300 -0.383 0.000 1.225 202 P CA 0.409 63.157 63.100 -0.588 0.000 0.768 202 P CB -0.138 31.465 31.700 -0.161 0.000 1.020 203 L N -2.615 118.386 121.223 -0.370 0.000 3.839 203 L HA -0.201 4.112 4.340 -0.046 0.000 0.416 203 L C 0.358 177.201 176.870 -0.046 0.000 1.195 203 L CA 0.030 54.772 54.840 -0.162 0.000 0.946 203 L CB -2.312 39.669 42.059 -0.131 0.000 1.891 203 L HN 0.087 nan 8.230 nan 0.000 0.963 204 L N 0.836 122.030 121.223 -0.049 0.000 2.499 204 L HA 0.022 4.334 4.340 -0.046 0.000 0.273 204 L C 1.200 178.076 176.870 0.010 0.000 1.195 204 L CA 0.418 55.245 54.840 -0.021 0.000 0.882 204 L CB 0.185 42.214 42.059 -0.049 0.000 1.133 204 L HN 0.187 nan 8.230 nan 0.000 0.483 205 E N 2.753 122.964 120.200 0.018 0.000 1.892 205 E HA 0.071 4.394 4.350 -0.046 0.000 0.271 205 E C 0.086 176.693 176.600 0.011 0.000 1.146 205 E CA -0.165 56.260 56.400 0.041 0.000 1.096 205 E CB 0.400 30.132 29.700 0.052 0.000 1.155 205 E HN 0.634 nan 8.360 nan 0.000 0.458 206 C N 2.275 121.572 119.300 -0.004 0.000 3.772 206 C HA 0.238 4.670 4.460 -0.046 0.000 0.293 206 C C -0.012 174.958 174.990 -0.033 0.000 1.659 206 C CA -0.181 58.819 59.018 -0.031 0.000 1.810 206 C CB -0.312 27.381 27.740 -0.079 0.000 3.059 206 C HN 0.286 nan 8.230 nan 0.000 0.617 207 V N 2.211 122.093 119.914 -0.054 0.000 2.427 207 V HA 0.414 4.506 4.120 -0.046 0.000 0.286 207 V C 0.347 176.313 176.094 -0.213 0.000 1.034 207 V CA 0.215 62.402 62.300 -0.188 0.000 0.893 207 V CB 1.610 33.204 31.823 -0.381 0.000 0.982 207 V HN 0.400 nan 8.190 nan 0.000 0.452 208 T N 4.592 118.980 114.554 -0.276 0.000 2.781 208 T HA 0.309 4.631 4.350 -0.046 0.000 0.305 208 T C -0.543 173.937 174.700 -0.367 0.000 1.001 208 T CA -0.093 61.863 62.100 -0.240 0.000 0.950 208 T CB 0.059 68.802 68.868 -0.209 0.000 0.955 208 T HN 0.572 nan 8.240 nan 0.000 0.471 209 W N 3.806 124.890 121.300 -0.360 0.000 2.287 209 W HA 0.530 5.160 4.660 -0.049 0.000 0.313 209 W C 0.067 176.465 176.519 -0.203 0.000 1.267 209 W CA -0.716 56.425 57.345 -0.339 0.000 1.201 209 W CB 0.497 29.612 29.460 -0.575 0.000 1.196 209 W HN 0.457 nan 8.180 nan 0.000 0.536 210 I N 4.850 125.479 120.570 0.098 0.000 2.466 210 I HA 0.178 4.320 4.170 -0.046 0.000 0.279 210 I C -0.806 175.399 176.117 0.147 0.000 1.033 210 I CA -0.844 60.481 61.300 0.042 0.000 1.123 210 I CB 0.750 38.596 38.000 -0.256 0.000 1.237 210 I HN -0.083 nan 8.210 nan 0.000 0.460 211 V N 6.840 126.916 119.914 0.269 0.000 2.350 211 V HA 0.350 4.443 4.120 -0.046 0.000 0.276 211 V C 0.430 176.686 176.094 0.270 0.000 1.028 211 V CA -0.570 61.845 62.300 0.192 0.000 0.860 211 V CB 1.452 33.372 31.823 0.162 0.000 0.990 211 V HN 0.495 nan 8.190 nan 0.000 0.453 212 L N 4.503 125.777 121.223 0.084 0.000 2.416 212 L HA 0.253 4.565 4.340 -0.046 0.000 0.272 212 L C 1.710 178.621 176.870 0.069 0.000 1.161 212 L CA -0.009 54.858 54.840 0.045 0.000 0.845 212 L CB 0.461 42.509 42.059 -0.018 0.000 1.119 212 L HN 0.705 nan 8.230 nan 0.000 0.464 213 K N 2.484 122.768 120.400 -0.193 0.000 2.025 213 K HA -0.102 4.191 4.320 -0.046 0.000 0.207 213 K C 0.698 177.284 176.600 -0.024 0.000 1.049 213 K CA 1.013 57.104 56.287 -0.326 0.000 0.933 213 K CB 0.214 32.154 32.500 -0.932 0.000 0.714 213 K HN 0.646 nan 8.250 nan 0.000 0.438 214 E N 2.466 122.617 120.200 -0.081 0.000 2.194 214 E HA 0.147 4.470 4.350 -0.046 0.000 0.284 214 E C -2.345 174.285 176.600 0.050 0.000 1.035 214 E CA -2.424 53.968 56.400 -0.014 0.000 0.836 214 E CB 1.026 30.686 29.700 -0.065 0.000 1.070 214 E HN 0.162 nan 8.360 nan 0.000 0.401 215 P HA 0.206 nan 4.420 nan 0.000 0.278 215 P C -0.257 177.093 177.300 0.084 0.000 1.266 215 P CA -0.395 62.760 63.100 0.092 0.000 0.807 215 P CB 0.922 32.671 31.700 0.082 0.000 1.094 216 I N -2.714 117.912 120.570 0.094 0.000 2.607 216 I HA 0.544 4.687 4.170 -0.046 0.000 0.305 216 I C -0.302 175.872 176.117 0.095 0.000 0.995 216 I CA -0.796 60.555 61.300 0.085 0.000 1.148 216 I CB 1.808 39.861 38.000 0.089 0.000 1.323 216 I HN 0.057 nan 8.210 nan 0.000 0.461 217 S N 3.523 119.267 115.700 0.073 0.000 2.525 217 S HA 0.698 5.141 4.470 -0.046 0.000 0.290 217 S C -0.233 174.390 174.600 0.040 0.000 1.152 217 S CA -0.662 57.574 58.200 0.060 0.000 1.072 217 S CB 1.749 64.977 63.200 0.046 0.000 1.027 217 S HN 0.666 nan 8.310 nan 0.000 0.500 218 V N 0.309 120.230 119.914 0.013 0.000 3.040 218 V HA 0.868 4.960 4.120 -0.046 0.000 0.312 218 V C 0.068 176.133 176.094 -0.049 0.000 1.115 218 V CA -1.125 61.157 62.300 -0.030 0.000 0.998 218 V CB 1.560 33.325 31.823 -0.096 0.000 1.042 218 V HN 0.870 nan 8.190 nan 0.000 0.433 219 S N 1.200 116.865 115.700 -0.059 0.000 2.624 219 S HA 0.274 4.716 4.470 -0.046 0.000 0.263 219 S C 1.368 175.916 174.600 -0.086 0.000 1.287 219 S CA 0.421 58.587 58.200 -0.055 0.000 0.990 219 S CB 1.210 64.385 63.200 -0.041 0.000 0.950 219 S HN 1.473 nan 8.310 nan 0.000 0.561 220 S N 0.445 116.107 115.700 -0.064 0.000 2.382 220 S HA -0.137 4.306 4.470 -0.046 0.000 0.228 220 S C 1.561 176.109 174.600 -0.087 0.000 1.027 220 S CA 1.560 59.718 58.200 -0.070 0.000 0.991 220 S CB -0.798 62.377 63.200 -0.040 0.000 0.823 220 S HN 0.783 nan 8.310 nan 0.000 0.469 221 E N 0.955 121.112 120.200 -0.072 0.000 2.106 221 E HA -0.110 4.212 4.350 -0.046 0.000 0.192 221 E C 2.386 178.924 176.600 -0.104 0.000 0.984 221 E CA 1.249 57.608 56.400 -0.069 0.000 0.806 221 E CB -0.149 29.524 29.700 -0.045 0.000 0.750 221 E HN 0.636 nan 8.360 nan 0.000 0.458 222 Q N 0.027 119.744 119.800 -0.138 0.000 2.046 222 Q HA -0.122 4.190 4.340 -0.046 0.000 0.200 222 Q C 2.470 178.228 176.000 -0.403 0.000 0.975 222 Q CA 1.832 57.513 55.803 -0.204 0.000 0.836 222 Q CB -0.172 28.451 28.738 -0.192 0.000 0.896 222 Q HN 0.386 nan 8.270 nan 0.000 0.428 223 V N -1.340 118.301 119.914 -0.455 0.000 2.515 223 V HA -0.193 3.900 4.120 -0.046 0.000 0.250 223 V C 2.094 177.984 176.094 -0.341 0.000 1.058 223 V CA 1.276 63.205 62.300 -0.620 0.000 1.064 223 V CB -0.847 30.740 31.823 -0.393 0.000 0.675 223 V HN 0.247 nan 8.190 nan 0.000 0.461 224 L N -0.402 120.712 121.223 -0.180 0.000 2.079 224 L HA -0.124 4.189 4.340 -0.046 0.000 0.210 224 L C 2.957 179.793 176.870 -0.057 0.000 1.081 224 L CA 1.715 56.507 54.840 -0.080 0.000 0.752 224 L CB -0.619 41.408 42.059 -0.053 0.000 0.896 224 L HN 0.275 nan 8.230 nan 0.000 0.433 225 K N -0.441 119.917 120.400 -0.069 0.000 2.103 225 K HA -0.161 4.132 4.320 -0.046 0.000 0.207 225 K C 2.064 178.663 176.600 -0.002 0.000 1.048 225 K CA 1.355 57.624 56.287 -0.030 0.000 0.930 225 K CB -0.412 32.075 32.500 -0.021 0.000 0.716 225 K HN 0.166 nan 8.250 nan 0.000 0.444 226 F N 1.637 121.346 119.950 -0.402 0.000 2.102 226 F HA -0.118 4.390 4.527 -0.032 0.000 0.298 226 F C 2.208 177.786 175.800 -0.370 0.000 1.105 226 F CA 1.150 58.733 58.000 -0.695 0.000 1.239 226 F CB -0.650 37.543 39.000 -1.344 0.000 0.991 226 F HN 0.003 nan 8.300 nan 0.000 0.474 227 R N 0.197 120.725 120.500 0.047 0.000 2.328 227 R HA -0.087 4.225 4.340 -0.046 0.000 0.207 227 R C 1.574 177.951 176.300 0.128 0.000 1.056 227 R CA 0.622 56.853 56.100 0.220 0.000 1.016 227 R CB -0.295 30.114 30.300 0.182 0.000 0.872 227 R HN 0.313 nan 8.270 nan 0.000 0.471 228 K N 0.354 120.785 120.400 0.052 0.000 2.393 228 K HA 0.131 4.423 4.320 -0.046 0.000 0.193 228 K C 0.518 177.120 176.600 0.003 0.000 1.026 228 K CA 0.029 56.328 56.287 0.019 0.000 1.064 228 K CB 0.281 32.775 32.500 -0.010 0.000 0.833 228 K HN 0.078 nan 8.250 nan 0.000 0.521 229 L N 1.220 122.453 121.223 0.017 0.000 2.474 229 L HA 0.020 4.332 4.340 -0.046 0.000 0.259 229 L C 0.137 176.991 176.870 -0.028 0.000 1.232 229 L CA 0.135 54.974 54.840 -0.002 0.000 0.821 229 L CB 0.278 42.373 42.059 0.061 0.000 1.108 229 L HN 0.134 nan 8.230 nan 0.000 0.495 230 N N -0.649 118.027 118.700 -0.041 0.000 2.269 230 N HA 0.264 4.976 4.740 -0.046 0.000 0.304 230 N C -0.108 175.392 175.510 -0.017 0.000 1.072 230 N CA -0.710 52.318 53.050 -0.038 0.000 0.802 230 N CB 1.747 40.237 38.487 0.006 0.000 1.348 230 N HN 0.350 nan 8.380 nan 0.000 0.484 231 F N 0.673 120.636 119.950 0.021 0.000 2.234 231 F HA -0.010 4.468 4.527 -0.082 0.000 0.296 231 F C 1.621 177.379 175.800 -0.070 0.000 1.089 231 F CA 0.297 58.279 58.000 -0.029 0.000 1.343 231 F CB -0.215 38.779 39.000 -0.010 0.000 1.040 231 F HN 0.498 nan 8.300 nan 0.000 0.498 232 N N 0.705 119.502 118.700 0.160 0.000 2.399 232 N HA 0.168 4.881 4.740 -0.046 0.000 0.250 232 N C 0.427 175.946 175.510 0.016 0.000 1.272 232 N CA 0.313 53.398 53.050 0.059 0.000 0.928 232 N CB 0.701 39.220 38.487 0.053 0.000 1.158 232 N HN 0.101 nan 8.380 nan 0.000 0.463 233 G N -0.744 108.049 108.800 -0.011 0.000 2.504 233 G HA2 0.132 4.065 3.960 -0.046 0.000 0.288 233 G HA3 0.132 4.065 3.960 -0.046 0.000 0.288 233 G C -0.413 174.478 174.900 -0.015 0.000 1.182 233 G CA -0.596 44.490 45.100 -0.022 0.000 0.894 233 G HN 0.745 nan 8.290 nan 0.000 0.521 234 E N -0.586 119.603 120.200 -0.019 0.000 2.452 234 E HA 0.295 4.618 4.350 -0.046 0.000 0.261 234 E C 1.414 178.006 176.600 -0.014 0.000 0.987 234 E CA 1.123 57.513 56.400 -0.016 0.000 0.926 234 E CB 0.095 29.784 29.700 -0.019 0.000 0.934 234 E HN 1.016 nan 8.360 nan 0.000 0.452 235 G N 3.486 112.280 108.800 -0.010 0.000 2.225 235 G HA2 -0.283 3.650 3.960 -0.046 0.000 0.254 235 G HA3 -0.283 3.650 3.960 -0.046 0.000 0.254 235 G C 0.054 174.951 174.900 -0.006 0.000 0.988 235 G CA 0.449 45.544 45.100 -0.009 0.000 0.625 235 G HN 0.603 nan 8.290 nan 0.000 0.527 236 E N 0.934 121.132 120.200 -0.004 0.000 2.280 236 E HA 0.465 4.787 4.350 -0.046 0.000 0.261 236 E C -2.436 174.169 176.600 0.010 0.000 1.088 236 E CA -1.989 54.410 56.400 -0.001 0.000 0.915 236 E CB 0.652 30.349 29.700 -0.004 0.000 1.141 236 E HN 0.103 nan 8.360 nan 0.000 0.433 237 P HA -0.046 nan 4.420 nan 0.000 0.265 237 P C -0.799 176.523 177.300 0.037 0.000 1.193 237 P CA 0.289 63.403 63.100 0.023 0.000 0.765 237 P CB 0.362 32.077 31.700 0.024 0.000 0.823 238 E N 2.923 123.146 120.200 0.039 0.000 2.299 238 E HA 0.005 4.327 4.350 -0.046 0.000 0.272 238 E C -0.448 176.198 176.600 0.076 0.000 1.043 238 E CA 0.001 56.431 56.400 0.050 0.000 0.895 238 E CB 0.217 29.940 29.700 0.037 0.000 1.011 238 E HN 0.270 nan 8.360 nan 0.000 0.432 239 E N 5.091 125.357 120.200 0.109 0.000 2.186 239 E HA 0.193 4.516 4.350 -0.046 0.000 0.255 239 E C -0.532 176.167 176.600 0.164 0.000 0.881 239 E CA -0.611 55.896 56.400 0.178 0.000 0.752 239 E CB 1.153 31.009 29.700 0.259 0.000 1.176 239 E HN 0.616 nan 8.360 nan 0.000 0.421 240 L N 2.830 124.118 121.223 0.108 0.000 2.453 240 L HA 0.177 4.490 4.340 -0.046 0.000 0.272 240 L C 1.136 177.898 176.870 -0.180 0.000 1.182 240 L CA 0.227 55.075 54.840 0.014 0.000 0.858 240 L CB 0.288 42.382 42.059 0.058 0.000 1.120 240 L HN 0.390 nan 8.230 nan 0.000 0.474 241 M N 6.142 125.478 119.600 -0.441 0.000 2.618 241 M HA 0.308 4.761 4.480 -0.046 0.000 0.322 241 M C -0.798 175.295 176.300 -0.346 0.000 1.471 241 M CA -0.287 54.366 55.300 -1.079 0.000 1.450 241 M CB -0.168 32.013 32.600 -0.698 0.000 1.444 241 M HN 0.472 nan 8.290 nan 0.000 0.471 242 V N 0.891 120.646 119.914 -0.265 0.000 3.078 242 V HA 0.565 4.658 4.120 -0.046 0.000 0.311 242 V C -0.326 175.758 176.094 -0.018 0.000 1.138 242 V CA -0.959 61.331 62.300 -0.018 0.000 1.007 242 V CB 1.935 33.863 31.823 0.174 0.000 1.045 242 V HN 0.738 nan 8.190 nan 0.000 0.432 243 D N 1.995 122.413 120.400 0.030 0.000 2.723 243 D HA -0.153 4.459 4.640 -0.046 0.000 0.236 243 D C 0.221 176.306 176.300 -0.358 0.000 1.138 243 D CA 1.389 55.432 54.000 0.071 0.000 0.676 243 D CB -0.954 39.896 40.800 0.084 0.000 1.069 243 D HN 1.062 nan 8.370 nan 0.000 0.430 244 N N 0.511 118.930 118.700 -0.469 0.000 3.052 244 N HA 0.093 4.806 4.740 -0.046 0.000 0.302 244 N C -0.060 175.141 175.510 -0.516 0.000 1.332 244 N CA -0.509 51.859 53.050 -1.137 0.000 1.129 244 N CB -0.468 37.561 38.487 -0.763 0.000 1.436 244 N HN 0.443 nan 8.380 nan 0.000 0.536 245 W N -0.672 120.491 121.300 -0.229 0.000 2.864 245 W HA 0.548 5.180 4.660 -0.047 0.000 0.343 245 W C -0.607 176.043 176.519 0.218 0.000 1.109 245 W CA -1.065 56.332 57.345 0.087 0.000 1.192 245 W CB 0.831 30.326 29.460 0.059 0.000 1.426 245 W HN -0.110 nan 8.180 nan 0.000 0.529 246 R N 3.530 124.272 120.500 0.403 0.000 2.407 246 R HA 0.437 4.750 4.340 -0.046 0.000 0.303 246 R C -2.165 174.292 176.300 0.261 0.000 0.981 246 R CA -1.579 54.630 56.100 0.182 0.000 0.905 246 R CB 1.670 32.085 30.300 0.192 0.000 1.099 246 R HN 0.161 nan 8.270 nan 0.000 0.459 247 P HA 0.055 nan 4.420 nan 0.000 0.272 247 P C -0.901 176.442 177.300 0.072 0.000 1.240 247 P CA -0.270 62.956 63.100 0.211 0.000 0.791 247 P CB 0.660 32.416 31.700 0.093 0.000 0.978 248 A N 2.398 125.246 122.820 0.047 0.000 2.540 248 A HA 0.083 4.375 4.320 -0.046 0.000 0.239 248 A C 0.497 178.056 177.584 -0.042 0.000 1.061 248 A CA 0.277 52.293 52.037 -0.035 0.000 0.758 248 A CB -0.427 18.545 19.000 -0.046 0.000 0.991 248 A HN 0.445 nan 8.150 nan 0.000 0.502 249 Q N 1.590 121.354 119.800 -0.059 0.000 2.248 249 Q HA 0.494 4.806 4.340 -0.046 0.000 0.263 249 Q C -2.432 173.539 176.000 -0.049 0.000 1.007 249 Q CA -2.049 53.729 55.803 -0.042 0.000 0.877 249 Q CB 0.917 29.645 28.738 -0.016 0.000 1.315 249 Q HN 0.637 nan 8.270 nan 0.000 0.454 250 P HA -0.018 nan 4.420 nan 0.000 0.268 250 P C 0.484 177.763 177.300 -0.035 0.000 1.204 250 P CA -0.164 62.914 63.100 -0.037 0.000 0.768 250 P CB 0.833 32.517 31.700 -0.027 0.000 0.842 251 L N 3.476 124.668 121.223 -0.052 0.000 2.156 251 L HA -0.100 4.213 4.340 -0.046 0.000 0.208 251 L C 1.477 178.340 176.870 -0.012 0.000 1.095 251 L CA 1.490 56.297 54.840 -0.056 0.000 0.770 251 L CB -0.923 41.083 42.059 -0.088 0.000 0.914 251 L HN 0.548 nan 8.230 nan 0.000 0.439 252 K N -1.053 119.342 120.400 -0.009 0.000 1.867 252 K HA -0.387 3.905 4.320 -0.046 0.000 0.140 252 K C 0.519 177.126 176.600 0.013 0.000 1.408 252 K CA 1.771 58.061 56.287 0.005 0.000 0.461 252 K CB -1.318 31.192 32.500 0.017 0.000 0.594 252 K HN 0.281 nan 8.250 nan 0.000 0.888 253 N N 1.948 120.663 118.700 0.026 0.000 3.259 253 N HA 0.068 4.781 4.740 -0.046 0.000 0.308 253 N C -1.013 174.525 175.510 0.046 0.000 1.334 253 N CA 0.078 53.147 53.050 0.031 0.000 1.202 253 N CB 0.144 38.650 38.487 0.032 0.000 1.485 253 N HN 0.148 nan 8.380 nan 0.000 0.549 254 R N 0.019 120.545 120.500 0.045 0.000 2.771 254 R HA 0.372 4.685 4.340 -0.046 0.000 0.274 254 R C -1.080 175.250 176.300 0.050 0.000 0.987 254 R CA -0.812 55.331 56.100 0.071 0.000 0.908 254 R CB 1.853 32.221 30.300 0.113 0.000 1.213 254 R HN 0.170 nan 8.270 nan 0.000 0.468 255 Q N 2.047 121.893 119.800 0.077 0.000 2.353 255 Q HA 0.450 4.763 4.340 -0.046 0.000 0.268 255 Q C -0.987 175.074 176.000 0.101 0.000 1.045 255 Q CA -0.655 55.184 55.803 0.061 0.000 0.811 255 Q CB 2.328 31.100 28.738 0.056 0.000 1.305 255 Q HN 0.550 nan 8.270 nan 0.000 0.447 256 I N 3.025 123.635 120.570 0.067 0.000 2.331 256 I HA 0.303 4.446 4.170 -0.046 0.000 0.292 256 I C 0.010 176.210 176.117 0.138 0.000 0.998 256 I CA -0.286 61.084 61.300 0.117 0.000 1.267 256 I CB 1.001 39.001 38.000 -0.001 0.000 1.386 256 I HN 0.223 nan 8.210 nan 0.000 0.476 257 K N 5.018 125.534 120.400 0.194 0.000 2.207 257 K HA 0.788 5.080 4.320 -0.046 0.000 0.255 257 K C -0.742 175.957 176.600 0.164 0.000 0.941 257 K CA -0.669 55.696 56.287 0.130 0.000 0.825 257 K CB 2.335 34.883 32.500 0.080 0.000 1.119 257 K HN 0.666 nan 8.250 nan 0.000 0.430 258 A N 0.674 123.507 122.820 0.021 0.000 2.340 258 A HA 0.325 4.617 4.320 -0.046 0.000 0.331 258 A C 0.521 177.917 177.584 -0.314 0.000 1.140 258 A CA -0.639 51.273 52.037 -0.209 0.000 0.801 258 A CB 1.032 19.733 19.000 -0.498 0.000 1.234 258 A HN 0.759 nan 8.150 nan 0.000 0.469 259 S N 0.278 115.714 115.700 -0.440 0.000 2.605 259 S HA 0.422 4.864 4.470 -0.046 0.000 0.217 259 S C 0.035 174.695 174.600 0.100 0.000 0.958 259 S CA 0.060 58.061 58.200 -0.331 0.000 0.919 259 S CB -0.868 61.791 63.200 -0.901 0.000 0.780 259 S HN 1.154 nan 8.310 nan 0.000 0.507 260 F N -0.953 119.005 119.950 0.014 0.000 2.692 260 F HA 0.812 5.311 4.527 -0.046 0.000 0.320 260 F C -0.582 175.095 175.800 -0.205 0.000 1.123 260 F CA -1.522 56.434 58.000 -0.074 0.000 0.961 260 F CB 0.891 39.772 39.000 -0.199 0.000 1.383 260 F HN -0.306 nan 8.300 nan 0.000 0.483 261 K N 0.000 120.196 120.400 -0.341 0.000 2.780 261 K HA 0.000 4.293 4.320 -0.046 0.000 0.191 261 K CA 0.000 56.038 56.287 -0.415 0.000 0.838 261 K CB 0.000 32.150 32.500 -0.583 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543