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 2nxs_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGFGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.234 175.328 -0.157 0.000 0.993 3 H CA 0.000 55.992 56.048 -0.093 0.000 1.023 3 H CB 0.000 29.689 29.762 -0.121 0.000 1.292 4 H N 1.850 120.759 119.070 -0.268 0.000 2.917 4 H HA 0.071 4.618 4.556 -0.014 0.000 0.299 4 H C -0.307 174.905 175.328 -0.193 0.000 1.418 4 H CA -0.001 56.004 56.048 -0.072 0.000 1.138 4 H CB 1.192 30.905 29.762 -0.082 0.000 1.830 4 H HN 0.603 nan 8.280 nan 0.000 0.514 5 W N 1.511 122.887 121.300 0.126 0.000 2.148 5 W HA 0.467 5.136 4.660 0.016 0.000 0.347 5 W C -0.417 176.016 176.519 -0.144 0.000 1.288 5 W CA 0.439 57.766 57.345 -0.030 0.000 1.252 5 W CB -0.340 28.953 29.460 -0.278 0.000 1.156 5 W HN 0.704 nan 8.180 nan 0.000 0.580 6 G N 1.047 109.885 108.800 0.063 0.000 2.510 6 G HA2 0.480 4.430 3.960 -0.018 0.000 0.277 6 G HA3 0.480 4.430 3.960 -0.018 0.000 0.277 6 G C -1.676 173.085 174.900 -0.231 0.000 1.223 6 G CA -0.856 44.063 45.100 -0.302 0.000 0.887 6 G HN 0.389 nan 8.290 nan 0.000 0.485 7 F N 1.578 121.452 119.950 -0.127 0.000 2.764 7 F HA 0.458 4.965 4.527 -0.032 0.000 0.310 7 F C 1.426 177.139 175.800 -0.145 0.000 1.124 7 F CA -0.024 57.930 58.000 -0.077 0.000 1.252 7 F CB 1.147 40.102 39.000 -0.075 0.000 1.010 7 F HN 0.614 nan 8.300 nan 0.000 0.518 8 G N 0.223 108.992 108.800 -0.052 0.000 2.535 8 G HA2 0.104 4.053 3.960 -0.018 0.000 0.282 8 G HA3 0.104 4.053 3.960 -0.018 0.000 0.282 8 G C 0.919 175.765 174.900 -0.090 0.000 1.350 8 G CA -0.372 44.688 45.100 -0.067 0.000 1.039 8 G HN 0.202 nan 8.290 nan 0.000 0.509 9 K N -1.331 118.955 120.400 -0.190 0.000 2.228 9 K HA -0.026 4.283 4.320 -0.018 0.000 0.202 9 K C 1.414 177.819 176.600 -0.324 0.000 1.051 9 K CA 0.849 56.960 56.287 -0.293 0.000 0.960 9 K CB -0.040 32.189 32.500 -0.452 0.000 0.743 9 K HN 0.565 nan 8.250 nan 0.000 0.458 10 H N -0.507 118.533 119.070 -0.050 0.000 2.622 10 H HA 0.095 4.639 4.556 -0.020 0.000 0.269 10 H C 0.211 175.266 175.328 -0.456 0.000 0.977 10 H CA 0.457 56.385 56.048 -0.200 0.000 1.179 10 H CB 0.569 30.259 29.762 -0.120 0.000 1.458 10 H HN 0.394 nan 8.280 nan 0.000 0.531 11 N N -0.055 118.559 118.700 -0.143 0.000 2.307 11 N HA 0.092 4.822 4.740 -0.018 0.000 0.248 11 N C 0.765 176.373 175.510 0.163 0.000 1.322 11 N CA -0.041 52.976 53.050 -0.056 0.000 0.861 11 N CB -0.046 38.360 38.487 -0.136 0.000 1.303 11 N HN 0.040 nan 8.380 nan 0.000 0.498 12 G N 1.158 110.028 108.800 0.117 0.000 2.653 12 G HA2 0.277 4.226 3.960 -0.018 0.000 0.265 12 G HA3 0.277 4.226 3.960 -0.018 0.000 0.265 12 G C -1.444 173.151 174.900 -0.509 0.000 1.237 12 G CA -1.143 43.914 45.100 -0.070 0.000 0.946 12 G HN -0.062 nan 8.290 nan 0.000 0.522 13 P HA -0.177 nan 4.420 nan 0.000 0.218 13 P C 1.763 178.537 177.300 -0.876 0.000 1.152 13 P CA 1.674 63.644 63.100 -1.885 0.000 0.857 13 P CB 0.165 31.129 31.700 -1.227 0.000 0.787 14 E N -1.648 118.272 120.200 -0.466 0.000 2.409 14 E HA -0.202 4.137 4.350 -0.018 0.000 0.198 14 E C 1.273 177.768 176.600 -0.176 0.000 1.024 14 E CA 1.318 57.554 56.400 -0.273 0.000 0.861 14 E CB -1.105 28.427 29.700 -0.280 0.000 0.788 14 E HN 0.484 nan 8.360 nan 0.000 0.521 15 H N -1.376 117.672 119.070 -0.036 0.000 2.639 15 H HA 0.059 4.605 4.556 -0.017 0.000 0.267 15 H C 1.122 176.548 175.328 0.164 0.000 0.958 15 H CA 0.169 56.263 56.048 0.077 0.000 1.221 15 H CB 0.004 29.838 29.762 0.120 0.000 1.446 15 H HN 0.176 nan 8.280 nan 0.000 0.512 16 W N 2.030 123.423 121.300 0.155 0.000 2.331 16 W HA -0.187 4.464 4.660 -0.015 0.000 0.291 16 W C 2.451 179.055 176.519 0.141 0.000 1.214 16 W CA 1.519 58.959 57.345 0.159 0.000 1.228 16 W CB -1.360 28.138 29.460 0.064 0.000 1.135 16 W HN 0.585 nan 8.180 nan 0.000 0.537 17 H N -0.689 118.566 119.070 0.309 0.000 2.457 17 H HA -0.068 4.478 4.556 -0.017 0.000 0.297 17 H C 1.829 177.237 175.328 0.134 0.000 1.092 17 H CA 1.957 58.121 56.048 0.192 0.000 1.309 17 H CB -0.749 29.076 29.762 0.103 0.000 1.382 17 H HN 0.052 nan 8.280 nan 0.000 0.535 18 K N -0.019 120.083 120.400 -0.498 0.000 2.147 18 K HA -0.108 4.202 4.320 -0.018 0.000 0.205 18 K C 1.142 177.647 176.600 -0.158 0.000 1.049 18 K CA 1.487 57.593 56.287 -0.302 0.000 0.936 18 K CB 0.164 32.495 32.500 -0.281 0.000 0.722 18 K HN 0.474 nan 8.250 nan 0.000 0.446 19 D N -0.908 119.392 120.400 -0.167 0.000 2.338 19 D HA 0.039 4.669 4.640 -0.018 0.000 0.208 19 D C -0.304 175.553 176.300 -0.739 0.000 0.997 19 D CA 0.645 54.379 54.000 -0.443 0.000 0.880 19 D CB 0.505 40.984 40.800 -0.535 0.000 0.980 19 D HN 0.023 nan 8.370 nan 0.000 0.509 20 F N 0.314 120.270 119.950 0.009 0.000 2.564 20 F HA 0.311 4.825 4.527 -0.021 0.000 0.368 20 F C -1.868 173.962 175.800 0.051 0.000 1.127 20 F CA -2.030 55.968 58.000 -0.003 0.000 1.170 20 F CB 1.876 40.832 39.000 -0.074 0.000 1.397 20 F HN -0.252 nan 8.300 nan 0.000 0.493 21 P HA -0.218 nan 4.420 nan 0.000 0.217 21 P C 2.026 179.411 177.300 0.143 0.000 1.148 21 P CA 1.319 64.502 63.100 0.139 0.000 0.828 21 P CB 0.371 32.118 31.700 0.080 0.000 0.783 22 I N -1.151 119.504 120.570 0.141 0.000 2.850 22 I HA -0.213 3.946 4.170 -0.018 0.000 0.266 22 I C 1.752 177.941 176.117 0.120 0.000 1.257 22 I CA 0.596 61.962 61.300 0.110 0.000 1.465 22 I CB -0.189 37.865 38.000 0.090 0.000 1.091 22 I HN -0.098 nan 8.210 nan 0.000 0.467 23 A N 0.394 123.316 122.820 0.169 0.000 2.076 23 A HA -0.197 4.112 4.320 -0.018 0.000 0.220 23 A C 1.962 179.618 177.584 0.120 0.000 1.160 23 A CA 1.365 53.508 52.037 0.178 0.000 0.653 23 A CB -0.325 18.843 19.000 0.280 0.000 0.801 23 A HN 0.480 nan 8.150 nan 0.000 0.455 24 K N -0.072 120.387 120.400 0.098 0.000 2.498 24 K HA 0.228 4.538 4.320 -0.018 0.000 0.207 24 K C 0.942 177.570 176.600 0.046 0.000 1.033 24 K CA 0.079 56.395 56.287 0.049 0.000 1.138 24 K CB 0.539 33.051 32.500 0.020 0.000 0.860 24 K HN 0.387 nan 8.250 nan 0.000 0.490 25 G N 1.042 109.879 108.800 0.062 0.000 2.631 25 G HA2 -0.068 3.882 3.960 -0.018 0.000 0.271 25 G HA3 -0.068 3.882 3.960 -0.018 0.000 0.271 25 G C 0.588 175.519 174.900 0.053 0.000 1.302 25 G CA -0.302 44.833 45.100 0.057 0.000 1.002 25 G HN 0.116 nan 8.290 nan 0.000 0.519 26 E N -0.522 119.711 120.200 0.055 0.000 2.385 26 E HA -0.024 4.315 4.350 -0.018 0.000 0.194 26 E C 1.311 177.958 176.600 0.078 0.000 1.013 26 E CA 0.397 56.830 56.400 0.056 0.000 0.866 26 E CB 0.289 30.019 29.700 0.049 0.000 0.832 26 E HN 0.649 nan 8.360 nan 0.000 0.500 27 R N 0.722 121.280 120.500 0.096 0.000 2.701 27 R HA 0.276 4.605 4.340 -0.018 0.000 0.281 27 R C -0.105 176.296 176.300 0.167 0.000 1.367 27 R CA -0.399 55.785 56.100 0.141 0.000 1.510 27 R CB 0.392 30.777 30.300 0.143 0.000 1.306 27 R HN -0.222 nan 8.270 nan 0.000 0.682 28 Q N 0.891 120.775 119.800 0.139 0.000 2.260 28 Q HA 0.396 4.726 4.340 -0.018 0.000 0.242 28 Q C -0.429 175.665 176.000 0.157 0.000 0.932 28 Q CA -0.123 55.763 55.803 0.138 0.000 0.891 28 Q CB 2.110 30.905 28.738 0.094 0.000 1.222 28 Q HN 0.351 nan 8.270 nan 0.000 0.453 29 S N 1.876 117.664 115.700 0.147 0.000 2.599 29 S HA 0.661 5.120 4.470 -0.018 0.000 0.294 29 S C -2.350 172.227 174.600 -0.038 0.000 1.094 29 S CA -1.114 57.114 58.200 0.046 0.000 0.931 29 S CB 2.109 65.340 63.200 0.051 0.000 1.093 29 S HN 0.454 nan 8.310 nan 0.000 0.488 30 P HA 0.528 nan 4.420 nan 0.000 0.293 30 P C -0.988 176.115 177.300 -0.328 0.000 1.304 30 P CA -0.423 62.329 63.100 -0.581 0.000 0.767 30 P CB 0.612 31.804 31.700 -0.846 0.000 1.247 31 V N -4.486 115.210 119.914 -0.363 0.000 3.181 31 V HA 0.560 4.670 4.120 -0.018 0.000 0.308 31 V C -0.982 175.022 176.094 -0.151 0.000 1.214 31 V CA -1.079 61.081 62.300 -0.232 0.000 1.053 31 V CB 1.464 33.072 31.823 -0.357 0.000 1.069 31 V HN 0.442 nan 8.190 nan 0.000 0.441 32 D N 1.283 121.601 120.400 -0.137 0.000 2.264 32 D HA 0.411 5.041 4.640 -0.018 0.000 0.250 32 D C -0.373 175.828 176.300 -0.166 0.000 1.113 32 D CA -0.403 53.531 54.000 -0.110 0.000 0.871 32 D CB 1.011 41.753 40.800 -0.096 0.000 1.167 32 D HN 0.563 nan 8.370 nan 0.000 0.447 33 I N 3.988 124.446 120.570 -0.188 0.000 2.291 33 I HA 0.112 4.271 4.170 -0.018 0.000 0.292 33 I C 0.215 176.137 176.117 -0.326 0.000 1.064 33 I CA -0.303 60.795 61.300 -0.337 0.000 1.269 33 I CB 0.595 38.261 38.000 -0.556 0.000 1.418 33 I HN 0.488 nan 8.210 nan 0.000 0.485 34 D N 5.641 125.894 120.400 -0.246 0.000 2.365 34 D HA 0.025 4.654 4.640 -0.018 0.000 0.237 34 D C 1.414 177.589 176.300 -0.207 0.000 1.190 34 D CA -0.062 53.841 54.000 -0.161 0.000 0.867 34 D CB 1.262 42.014 40.800 -0.079 0.000 1.050 34 D HN 0.643 nan 8.370 nan 0.000 0.491 35 T N 1.225 115.624 114.554 -0.259 0.000 2.977 35 T HA -0.169 4.170 4.350 -0.018 0.000 0.271 35 T C 1.129 175.658 174.700 -0.286 0.000 1.105 35 T CA 1.127 63.059 62.100 -0.280 0.000 1.116 35 T CB -0.332 68.389 68.868 -0.246 0.000 0.878 35 T HN 0.488 nan 8.240 nan 0.000 0.509 36 H N -0.431 118.626 119.070 -0.021 0.000 2.551 36 H HA 0.315 4.860 4.556 -0.018 0.000 0.271 36 H C 1.660 176.980 175.328 -0.014 0.000 0.984 36 H CA 0.673 56.718 56.048 -0.005 0.000 1.164 36 H CB 0.616 30.374 29.762 -0.006 0.000 1.437 36 H HN 0.347 nan 8.280 nan 0.000 0.550 37 T N -0.726 113.855 114.554 0.044 0.000 2.959 37 T HA 0.309 4.648 4.350 -0.018 0.000 0.254 37 T C 1.022 175.722 174.700 -0.001 0.000 1.003 37 T CA 0.179 62.291 62.100 0.020 0.000 0.950 37 T CB 0.299 69.166 68.868 -0.001 0.000 1.090 37 T HN 0.334 nan 8.240 nan 0.000 0.503 38 A N 2.093 124.897 122.820 -0.027 0.000 2.477 38 A HA 0.439 4.749 4.320 -0.018 0.000 0.246 38 A C 0.237 177.841 177.584 0.034 0.000 1.078 38 A CA 0.005 52.040 52.037 -0.003 0.000 0.770 38 A CB 0.137 19.126 19.000 -0.018 0.000 1.011 38 A HN 0.305 nan 8.150 nan 0.000 0.494 39 K N 2.097 122.526 120.400 0.048 0.000 2.213 39 K HA 0.327 4.636 4.320 -0.018 0.000 0.270 39 K C -1.059 175.569 176.600 0.048 0.000 1.002 39 K CA -0.560 55.755 56.287 0.047 0.000 0.868 39 K CB 0.635 33.153 32.500 0.030 0.000 1.093 39 K HN 0.673 nan 8.250 nan 0.000 0.454 40 Y N 3.585 123.837 120.300 -0.080 0.000 2.544 40 Y HA 0.080 4.619 4.550 -0.018 0.000 0.330 40 Y C -0.619 175.239 175.900 -0.071 0.000 1.136 40 Y CA -0.007 58.020 58.100 -0.123 0.000 1.417 40 Y CB 0.649 39.031 38.460 -0.129 0.000 1.229 40 Y HN 0.558 nan 8.280 nan 0.000 0.532 41 D N 8.454 128.457 120.400 -0.660 0.000 2.462 41 D HA 0.304 4.933 4.640 -0.018 0.000 0.245 41 D C -2.316 173.532 176.300 -0.753 0.000 1.122 41 D CA -2.281 51.381 54.000 -0.563 0.000 0.864 41 D CB 2.041 42.700 40.800 -0.235 0.000 1.098 41 D HN 0.342 nan 8.370 nan 0.000 0.541 42 P HA -0.065 nan 4.420 nan 0.000 0.228 42 P C 1.235 178.412 177.300 -0.204 0.000 1.151 42 P CA 0.504 63.333 63.100 -0.452 0.000 0.770 42 P CB 0.422 31.978 31.700 -0.241 0.000 0.786 43 S N -1.046 114.545 115.700 -0.181 0.000 2.453 43 S HA 0.004 4.464 4.470 -0.018 0.000 0.231 43 S C 0.782 175.348 174.600 -0.057 0.000 1.005 43 S CA 0.112 58.258 58.200 -0.090 0.000 0.949 43 S CB -0.843 62.315 63.200 -0.070 0.000 0.774 43 S HN -0.000 nan 8.310 nan 0.000 0.510 44 L N 2.573 123.752 121.223 -0.073 0.000 2.410 44 L HA 0.231 4.561 4.340 -0.018 0.000 0.273 44 L C 0.110 176.999 176.870 0.031 0.000 1.144 44 L CA -0.358 54.485 54.840 0.005 0.000 0.863 44 L CB 0.533 42.596 42.059 0.006 0.000 1.140 44 L HN 0.067 nan 8.230 nan 0.000 0.463 45 K N 4.358 124.797 120.400 0.064 0.000 2.090 45 K HA 0.396 4.706 4.320 -0.018 0.000 0.250 45 K C -2.268 174.398 176.600 0.109 0.000 1.004 45 K CA -1.376 54.945 56.287 0.056 0.000 0.919 45 K CB 0.330 32.846 32.500 0.027 0.000 1.045 45 K HN 0.219 nan 8.250 nan 0.000 0.471 46 P HA 0.046 nan 4.420 nan 0.000 0.269 46 P C -0.593 176.744 177.300 0.061 0.000 1.215 46 P CA -0.147 63.012 63.100 0.099 0.000 0.780 46 P CB 0.457 32.181 31.700 0.039 0.000 0.898 47 L N 1.187 122.442 121.223 0.054 0.000 2.439 47 L HA 0.218 4.547 4.340 -0.018 0.000 0.269 47 L C 0.820 177.623 176.870 -0.111 0.000 1.179 47 L CA 0.330 55.111 54.840 -0.098 0.000 0.828 47 L CB 0.561 42.511 42.059 -0.180 0.000 1.106 47 L HN 0.349 nan 8.230 nan 0.000 0.467 48 S N 2.509 118.117 115.700 -0.153 0.000 2.667 48 S HA 0.484 4.943 4.470 -0.018 0.000 0.304 48 S C -0.739 173.730 174.600 -0.218 0.000 1.135 48 S CA -0.649 57.462 58.200 -0.148 0.000 1.125 48 S CB 0.684 63.819 63.200 -0.109 0.000 0.996 48 S HN 0.274 nan 8.310 nan 0.000 0.474 49 V N 4.940 124.691 119.914 -0.272 0.000 2.347 49 V HA 0.469 4.578 4.120 -0.018 0.000 0.280 49 V C -0.043 175.816 176.094 -0.392 0.000 1.021 49 V CA -0.590 61.436 62.300 -0.457 0.000 0.847 49 V CB 1.401 32.857 31.823 -0.612 0.000 0.990 49 V HN 0.837 nan 8.190 nan 0.000 0.444 50 S N 4.961 120.482 115.700 -0.299 0.000 2.516 50 S HA 0.450 4.910 4.470 -0.018 0.000 0.268 50 S C -0.286 174.361 174.600 0.078 0.000 1.251 50 S CA -0.367 57.770 58.200 -0.106 0.000 1.153 50 S CB 0.122 63.297 63.200 -0.042 0.000 1.009 50 S HN 0.660 nan 8.310 nan 0.000 0.479 51 Y N 1.537 121.822 120.300 -0.026 0.000 2.531 51 Y HA 0.120 4.661 4.550 -0.015 0.000 0.249 51 Y C 1.773 177.670 175.900 -0.005 0.000 1.168 51 Y CA -1.482 56.606 58.100 -0.020 0.000 1.226 51 Y CB -0.283 38.160 38.460 -0.029 0.000 1.177 51 Y HN 0.565 nan 8.280 nan 0.000 0.527 52 D N -0.613 119.867 120.400 0.133 0.000 2.265 52 D HA -0.175 4.454 4.640 -0.018 0.000 0.208 52 D C 0.888 177.230 176.300 0.070 0.000 0.977 52 D CA 1.039 55.086 54.000 0.077 0.000 0.871 52 D CB 0.101 40.924 40.800 0.039 0.000 0.925 52 D HN 0.282 nan 8.370 nan 0.000 0.485 53 Q N 0.134 119.983 119.800 0.081 0.000 2.198 53 Q HA 0.344 4.673 4.340 -0.018 0.000 0.209 53 Q C 0.169 176.223 176.000 0.090 0.000 0.848 53 Q CA -0.254 55.590 55.803 0.070 0.000 0.974 53 Q CB 1.120 29.891 28.738 0.055 0.000 1.115 53 Q HN 0.296 nan 8.270 nan 0.000 0.494 54 A N 1.145 124.032 122.820 0.111 0.000 2.540 54 A HA 0.209 4.518 4.320 -0.018 0.000 0.239 54 A C 0.084 177.797 177.584 0.215 0.000 1.061 54 A CA 0.652 52.782 52.037 0.156 0.000 0.758 54 A CB 0.220 19.287 19.000 0.111 0.000 0.991 54 A HN 0.081 nan 8.150 nan 0.000 0.502 55 T N 2.567 117.291 114.554 0.283 0.000 2.991 55 T HA 0.434 4.773 4.350 -0.018 0.000 0.347 55 T C 0.214 174.984 174.700 0.117 0.000 1.122 55 T CA -0.028 62.174 62.100 0.170 0.000 1.062 55 T CB 0.439 69.370 68.868 0.105 0.000 1.043 55 T HN 0.950 nan 8.240 nan 0.000 0.491 56 S N 3.136 118.786 115.700 -0.084 0.000 2.592 56 S HA 0.546 5.005 4.470 -0.018 0.000 0.271 56 S C 0.787 175.234 174.600 -0.255 0.000 1.326 56 S CA -0.759 57.111 58.200 -0.550 0.000 1.024 56 S CB 0.910 63.803 63.200 -0.512 0.000 0.921 56 S HN 0.586 nan 8.310 nan 0.000 0.527 57 L N 0.292 121.363 121.223 -0.252 0.000 2.678 57 L HA 0.497 4.827 4.340 -0.018 0.000 0.211 57 L C 1.070 177.905 176.870 -0.058 0.000 1.043 57 L CA -0.090 54.684 54.840 -0.110 0.000 0.881 57 L CB 0.236 42.251 42.059 -0.074 0.000 1.361 57 L HN 0.743 nan 8.230 nan 0.000 0.484 58 R N -0.065 120.389 120.500 -0.076 0.000 2.716 58 R HA 0.538 4.868 4.340 -0.018 0.000 0.271 58 R C -2.187 174.046 176.300 -0.111 0.000 1.028 58 R CA -0.636 55.440 56.100 -0.040 0.000 0.883 58 R CB 2.746 33.011 30.300 -0.058 0.000 1.250 58 R HN -0.080 nan 8.270 nan 0.000 0.465 59 I N 3.767 124.242 120.570 -0.158 0.000 2.498 59 I HA 0.508 4.667 4.170 -0.018 0.000 0.290 59 I C -1.678 174.325 176.117 -0.190 0.000 1.032 59 I CA -0.837 60.291 61.300 -0.287 0.000 1.073 59 I CB 1.765 39.397 38.000 -0.612 0.000 1.251 59 I HN 0.612 nan 8.210 nan 0.000 0.426 60 L N 4.623 125.767 121.223 -0.133 0.000 2.424 60 L HA 0.720 5.050 4.340 -0.018 0.000 0.258 60 L C -1.404 175.437 176.870 -0.049 0.000 0.995 60 L CA -0.845 53.938 54.840 -0.095 0.000 0.821 60 L CB 2.002 44.012 42.059 -0.082 0.000 1.383 60 L HN 0.606 nan 8.230 nan 0.000 0.410 61 N N 1.914 120.583 118.700 -0.052 0.000 2.558 61 N HA 0.167 4.896 4.740 -0.018 0.000 0.233 61 N C -0.226 175.245 175.510 -0.064 0.000 1.038 61 N CA -0.440 52.596 53.050 -0.023 0.000 0.934 61 N CB 0.654 39.128 38.487 -0.021 0.000 1.175 61 N HN 0.864 nan 8.380 nan 0.000 0.512 62 N N 2.874 121.490 118.700 -0.139 0.000 2.370 62 N HA 0.152 4.881 4.740 -0.018 0.000 0.198 62 N C 1.094 176.471 175.510 -0.222 0.000 1.156 62 N CA 0.391 53.319 53.050 -0.203 0.000 0.839 62 N CB 0.082 38.393 38.487 -0.293 0.000 0.989 62 N HN 0.618 nan 8.380 nan 0.000 0.468 63 G N 0.253 108.988 108.800 -0.109 0.000 2.232 63 G HA2 -0.312 3.638 3.960 -0.018 0.000 0.226 63 G HA3 -0.312 3.638 3.960 -0.018 0.000 0.226 63 G C 0.658 175.693 174.900 0.225 0.000 0.996 63 G CA 0.410 45.530 45.100 0.032 0.000 0.626 63 G HN 0.727 nan 8.290 nan 0.000 0.509 64 H N -1.381 117.812 119.070 0.206 0.000 3.794 64 H HA 0.725 5.284 4.556 0.006 0.000 0.258 64 H C 0.787 176.239 175.328 0.206 0.000 1.120 64 H CA 0.910 57.163 56.048 0.342 0.000 1.166 64 H CB 0.218 30.153 29.762 0.288 0.000 1.517 64 H HN 1.345 nan 8.280 nan 0.000 0.615 65 A N 1.311 124.074 122.820 -0.095 0.000 3.136 65 A HA 0.570 4.879 4.320 -0.018 0.000 0.299 65 A C -1.910 175.708 177.584 0.057 0.000 1.197 65 A CA -0.500 51.524 52.037 -0.022 0.000 0.640 65 A CB 0.697 19.634 19.000 -0.105 0.000 1.440 65 A HN 0.234 nan 8.150 nan 0.000 0.614 66 F N -0.099 119.893 119.950 0.069 0.000 2.547 66 F HA 0.815 5.319 4.527 -0.038 0.000 0.316 66 F C -0.988 174.796 175.800 -0.026 0.000 1.121 66 F CA -1.331 56.637 58.000 -0.054 0.000 0.911 66 F CB 1.189 40.109 39.000 -0.134 0.000 1.179 66 F HN 0.250 nan 8.300 nan 0.000 0.443 67 N N 2.078 120.802 118.700 0.040 0.000 2.399 67 N HA 0.534 5.263 4.740 -0.018 0.000 0.295 67 N C -1.324 174.089 175.510 -0.162 0.000 1.048 67 N CA -0.737 52.281 53.050 -0.052 0.000 0.886 67 N CB 2.471 40.922 38.487 -0.060 0.000 1.185 67 N HN 0.559 nan 8.380 nan 0.000 0.487 68 V N 2.204 121.876 119.914 -0.402 0.000 2.294 68 V HA 0.219 4.328 4.120 -0.018 0.000 0.272 68 V C 0.194 176.031 176.094 -0.429 0.000 1.027 68 V CA -0.594 61.364 62.300 -0.570 0.000 0.823 68 V CB 0.251 31.426 31.823 -1.079 0.000 1.030 68 V HN 0.540 nan 8.190 nan 0.000 0.457 69 E N 3.803 123.825 120.200 -0.297 0.000 2.313 69 E HA 0.575 4.915 4.350 -0.018 0.000 0.272 69 E C -1.185 175.245 176.600 -0.283 0.000 1.038 69 E CA -0.239 56.076 56.400 -0.141 0.000 0.863 69 E CB 1.373 31.016 29.700 -0.095 0.000 1.060 69 E HN 0.477 nan 8.360 nan 0.000 0.402 70 F N 0.342 120.276 119.950 -0.027 0.000 2.598 70 F HA 0.176 4.692 4.527 -0.017 0.000 0.327 70 F C 0.154 175.970 175.800 0.027 0.000 1.057 70 F CA -1.145 56.860 58.000 0.008 0.000 0.957 70 F CB 1.196 40.195 39.000 -0.001 0.000 1.278 70 F HN 0.288 nan 8.300 nan 0.000 0.484 71 D N 1.273 121.802 120.400 0.215 0.000 2.338 71 D HA 0.104 4.733 4.640 -0.018 0.000 0.255 71 D C -0.202 176.206 176.300 0.180 0.000 1.237 71 D CA -0.171 53.920 54.000 0.153 0.000 0.883 71 D CB 0.396 41.261 40.800 0.108 0.000 1.087 71 D HN 0.519 nan 8.370 nan 0.000 0.485 72 D N 1.250 121.771 120.400 0.202 0.000 2.643 72 D HA -0.028 4.602 4.640 -0.018 0.000 0.244 72 D C 0.580 177.033 176.300 0.255 0.000 1.257 72 D CA -0.269 53.871 54.000 0.234 0.000 0.831 72 D CB -0.353 40.689 40.800 0.403 0.000 1.043 72 D HN 0.189 nan 8.370 nan 0.000 0.488 73 S N -1.207 114.598 115.700 0.176 0.000 2.593 73 S HA 0.097 4.556 4.470 -0.018 0.000 0.217 73 S C 0.662 175.329 174.600 0.112 0.000 0.966 73 S CA -0.085 58.209 58.200 0.156 0.000 0.914 73 S CB 0.069 63.336 63.200 0.112 0.000 0.776 73 S HN 0.299 nan 8.310 nan 0.000 0.523 74 Q N -0.144 119.705 119.800 0.082 0.000 2.590 74 Q HA 0.309 4.639 4.340 -0.018 0.000 0.295 74 Q C -1.861 174.143 176.000 0.007 0.000 0.973 74 Q CA -0.920 54.908 55.803 0.041 0.000 0.768 74 Q CB 0.941 29.703 28.738 0.040 0.000 1.479 74 Q HN 0.065 nan 8.270 nan 0.000 0.419 75 D N 1.617 122.008 120.400 -0.014 0.000 2.688 75 D HA 0.080 4.709 4.640 -0.018 0.000 0.228 75 D C 0.247 176.549 176.300 0.003 0.000 1.116 75 D CA 0.392 54.372 54.000 -0.033 0.000 1.023 75 D CB 0.399 41.172 40.800 -0.045 0.000 1.100 75 D HN 0.295 nan 8.370 nan 0.000 0.487 76 K N 0.248 120.661 120.400 0.023 0.000 2.128 76 K HA 0.133 4.442 4.320 -0.018 0.000 0.202 76 K C 0.780 177.421 176.600 0.068 0.000 1.050 76 K CA 0.497 56.813 56.287 0.048 0.000 0.966 76 K CB 0.550 33.091 32.500 0.068 0.000 0.759 76 K HN 0.110 nan 8.250 nan 0.000 0.454 77 A N 1.803 124.660 122.820 0.062 0.000 2.363 77 A HA 0.475 4.784 4.320 -0.018 0.000 0.296 77 A C -0.543 177.143 177.584 0.170 0.000 1.237 77 A CA -0.708 51.409 52.037 0.133 0.000 0.773 77 A CB 0.761 19.713 19.000 -0.080 0.000 1.153 77 A HN 0.028 nan 8.150 nan 0.000 0.473 78 V N 0.474 120.506 119.914 0.196 0.000 3.074 78 V HA 0.923 5.032 4.120 -0.018 0.000 0.314 78 V C -1.043 175.083 176.094 0.054 0.000 1.117 78 V CA -1.051 61.324 62.300 0.124 0.000 1.014 78 V CB 1.764 33.594 31.823 0.012 0.000 1.057 78 V HN 0.972 nan 8.190 nan 0.000 0.438 79 L N 2.269 123.468 121.223 -0.040 0.000 2.362 79 L HA 0.831 5.160 4.340 -0.018 0.000 0.275 79 L C -0.335 176.442 176.870 -0.155 0.000 0.998 79 L CA 0.039 54.736 54.840 -0.239 0.000 0.820 79 L CB 1.461 43.154 42.059 -0.611 0.000 1.270 79 L HN 0.977 nan 8.230 nan 0.000 0.415 80 K N 2.660 122.961 120.400 -0.165 0.000 2.430 80 K HA 0.876 5.185 4.320 -0.018 0.000 0.268 80 K C -0.271 176.248 176.600 -0.135 0.000 1.043 80 K CA -0.652 55.574 56.287 -0.103 0.000 0.899 80 K CB 1.608 34.070 32.500 -0.063 0.000 1.472 80 K HN 0.897 nan 8.250 nan 0.000 0.451 81 G N -0.019 108.728 108.800 -0.089 0.000 2.598 81 G HA2 0.064 4.013 3.960 -0.018 0.000 0.244 81 G HA3 0.064 4.013 3.960 -0.018 0.000 0.244 81 G C 0.486 175.322 174.900 -0.108 0.000 1.302 81 G CA 0.090 45.144 45.100 -0.078 0.000 0.903 81 G HN 1.353 nan 8.290 nan 0.000 0.575 82 G N -0.893 107.870 108.800 -0.062 0.000 2.566 82 G HA2 -0.014 3.935 3.960 -0.018 0.000 0.280 82 G HA3 -0.014 3.935 3.960 -0.018 0.000 0.280 82 G C -0.490 174.408 174.900 -0.003 0.000 1.225 82 G CA 1.561 46.631 45.100 -0.051 0.000 0.966 82 G HN 1.596 nan 8.290 nan 0.000 0.560 83 P HA 0.284 nan 4.420 nan 0.000 0.262 83 P C 0.614 177.886 177.300 -0.048 0.000 1.304 83 P CA 0.092 63.190 63.100 -0.003 0.000 0.859 83 P CB -0.001 31.719 31.700 0.034 0.000 1.310 84 L N 0.354 121.515 121.223 -0.103 0.000 2.399 84 L HA 0.378 4.708 4.340 -0.018 0.000 0.266 84 L C 0.364 177.248 176.870 0.022 0.000 1.114 84 L CA -0.205 54.587 54.840 -0.081 0.000 0.804 84 L CB 0.456 42.379 42.059 -0.226 0.000 1.146 84 L HN -0.214 nan 8.230 nan 0.000 0.451 85 D N 1.897 122.361 120.400 0.108 0.000 2.481 85 D HA 0.555 5.184 4.640 -0.018 0.000 0.246 85 D C 0.292 176.656 176.300 0.106 0.000 1.109 85 D CA 0.351 54.398 54.000 0.078 0.000 0.845 85 D CB 2.008 42.840 40.800 0.053 0.000 1.160 85 D HN 0.770 nan 8.370 nan 0.000 0.534 86 G N 1.936 110.763 108.800 0.045 0.000 2.610 86 G HA2 -0.140 3.809 3.960 -0.018 0.000 0.304 86 G HA3 -0.140 3.809 3.960 -0.018 0.000 0.304 86 G C -0.619 174.295 174.900 0.023 0.000 1.309 86 G CA -0.868 44.222 45.100 -0.018 0.000 0.906 86 G HN 0.418 nan 8.290 nan 0.000 0.521 87 T N 0.667 115.166 114.554 -0.092 0.000 2.823 87 T HA 0.636 4.975 4.350 -0.018 0.000 0.279 87 T C -1.163 173.427 174.700 -0.182 0.000 0.998 87 T CA -0.026 62.036 62.100 -0.063 0.000 0.994 87 T CB 1.289 70.092 68.868 -0.109 0.000 0.960 87 T HN 0.508 nan 8.240 nan 0.000 0.448 88 Y N 1.744 121.943 120.300 -0.169 0.000 2.341 88 Y HA 0.469 5.008 4.550 -0.019 0.000 0.338 88 Y C 0.755 176.554 175.900 -0.168 0.000 0.965 88 Y CA -1.098 56.898 58.100 -0.174 0.000 1.108 88 Y CB 1.231 39.620 38.460 -0.119 0.000 1.180 88 Y HN 0.352 nan 8.280 nan 0.000 0.458 89 R N 2.665 122.991 120.500 -0.290 0.000 2.297 89 R HA 0.382 4.711 4.340 -0.018 0.000 0.308 89 R C -0.892 175.333 176.300 -0.124 0.000 1.029 89 R CA -1.110 54.816 56.100 -0.290 0.000 0.929 89 R CB 1.194 31.106 30.300 -0.647 0.000 1.046 89 R HN 0.537 nan 8.270 nan 0.000 0.461 90 L N 4.089 125.287 121.223 -0.042 0.000 2.455 90 L HA 0.088 4.417 4.340 -0.018 0.000 0.272 90 L C 0.531 177.331 176.870 -0.118 0.000 1.174 90 L CA 0.834 55.486 54.840 -0.313 0.000 0.869 90 L CB 0.549 42.273 42.059 -0.559 0.000 1.130 90 L HN 0.811 nan 8.230 nan 0.000 0.474 91 I N 2.259 122.822 120.570 -0.012 0.000 3.971 91 I HA 0.201 4.361 4.170 -0.018 0.000 0.303 91 I C -0.410 175.794 176.117 0.144 0.000 1.233 91 I CA 0.037 61.426 61.300 0.149 0.000 1.346 91 I CB 0.287 38.416 38.000 0.213 0.000 1.273 91 I HN 0.894 nan 8.210 nan 0.000 0.448 92 Q N 0.548 120.401 119.800 0.088 0.000 2.702 92 Q HA 0.389 4.718 4.340 -0.018 0.000 0.289 92 Q C -1.305 174.800 176.000 0.174 0.000 0.923 92 Q CA -0.796 55.100 55.803 0.154 0.000 0.787 92 Q CB 1.366 30.138 28.738 0.056 0.000 1.476 92 Q HN 0.155 nan 8.270 nan 0.000 0.402 93 F N -0.989 119.060 119.950 0.165 0.000 2.599 93 F HA 0.926 5.446 4.527 -0.012 0.000 0.311 93 F C -1.013 174.785 175.800 -0.003 0.000 1.076 93 F CA -0.583 57.419 58.000 0.003 0.000 0.937 93 F CB 1.911 40.878 39.000 -0.055 0.000 1.282 93 F HN 0.891 nan 8.300 nan 0.000 0.460 94 H N -0.353 118.827 119.070 0.184 0.000 2.960 94 H HA 0.639 5.188 4.556 -0.012 0.000 0.323 94 H C -2.263 172.925 175.328 -0.235 0.000 1.326 94 H CA -1.109 54.901 56.048 -0.063 0.000 1.124 94 H CB 1.720 31.429 29.762 -0.088 0.000 1.853 94 H HN 0.641 nan 8.280 nan 0.000 0.536 95 F N -0.183 119.711 119.950 -0.094 0.000 2.611 95 F HA 0.491 5.003 4.527 -0.025 0.000 0.324 95 F C 0.162 176.004 175.800 0.070 0.000 1.061 95 F CA -0.650 57.405 58.000 0.090 0.000 0.954 95 F CB 1.848 41.034 39.000 0.311 0.000 1.301 95 F HN 0.419 nan 8.300 nan 0.000 0.482 96 H N 0.163 119.549 119.070 0.528 0.000 2.589 96 H HA 0.340 4.888 4.556 -0.012 0.000 0.351 96 H C -1.498 174.120 175.328 0.483 0.000 1.074 96 H CA -0.917 55.323 56.048 0.319 0.000 1.203 96 H CB 2.008 31.916 29.762 0.243 0.000 1.558 96 H HN 0.820 nan 8.280 nan 0.000 0.522 97 W N 1.844 123.381 121.300 0.395 0.000 3.040 97 W HA 0.722 5.361 4.660 -0.035 0.000 0.344 97 W C -0.707 176.009 176.519 0.329 0.000 1.201 97 W CA -1.316 56.218 57.345 0.314 0.000 1.119 97 W CB 0.590 30.248 29.460 0.329 0.000 1.478 97 W HN 0.669 nan 8.180 nan 0.000 0.586 98 G N -0.336 108.736 108.800 0.453 0.000 2.820 98 G HA2 0.425 4.374 3.960 -0.018 0.000 0.291 98 G HA3 0.425 4.374 3.960 -0.018 0.000 0.291 98 G C 0.151 175.278 174.900 0.378 0.000 1.323 98 G CA -0.428 44.903 45.100 0.384 0.000 1.055 98 G HN 0.906 nan 8.290 nan 0.000 0.520 99 S N -1.541 114.338 115.700 0.298 0.000 2.528 99 S HA 0.312 4.772 4.470 -0.018 0.000 0.219 99 S C 0.621 175.325 174.600 0.173 0.000 0.985 99 S CA 0.035 58.374 58.200 0.232 0.000 0.914 99 S CB -0.296 63.021 63.200 0.195 0.000 0.776 99 S HN 0.307 nan 8.310 nan 0.000 0.526 100 L N 0.705 122.024 121.223 0.160 0.000 2.376 100 L HA 0.490 4.819 4.340 -0.018 0.000 0.258 100 L C -0.170 176.750 176.870 0.083 0.000 1.013 100 L CA -0.924 53.977 54.840 0.103 0.000 0.822 100 L CB 1.648 43.758 42.059 0.085 0.000 1.388 100 L HN -0.176 nan 8.230 nan 0.000 0.413 101 D N 1.209 121.639 120.400 0.049 0.000 2.310 101 D HA -0.077 4.552 4.640 -0.018 0.000 0.212 101 D C 1.704 178.008 176.300 0.007 0.000 0.965 101 D CA 1.177 55.195 54.000 0.031 0.000 0.879 101 D CB 0.100 40.909 40.800 0.015 0.000 0.921 101 D HN 0.815 nan 8.370 nan 0.000 0.510 102 G N -0.059 108.739 108.800 -0.004 0.000 2.920 102 G HA2 -0.024 3.926 3.960 -0.018 0.000 0.208 102 G HA3 -0.024 3.926 3.960 -0.018 0.000 0.208 102 G C 0.483 175.329 174.900 -0.090 0.000 1.159 102 G CA 0.001 45.073 45.100 -0.046 0.000 0.784 102 G HN 0.359 nan 8.290 nan 0.000 0.535 103 Q N -3.336 116.412 119.800 -0.086 0.000 2.534 103 Q HA 0.613 4.942 4.340 -0.018 0.000 0.290 103 Q C 0.103 175.951 176.000 -0.253 0.000 0.991 103 Q CA -0.522 55.133 55.803 -0.246 0.000 0.783 103 Q CB 1.533 30.165 28.738 -0.177 0.000 1.470 103 Q HN 0.355 nan 8.270 nan 0.000 0.406 104 G N 0.553 108.960 108.800 -0.655 0.000 3.345 104 G HA2 -0.165 3.784 3.960 -0.018 0.000 0.199 104 G HA3 -0.165 3.784 3.960 -0.018 0.000 0.199 104 G C 0.081 174.825 174.900 -0.259 0.000 1.057 104 G CA 0.082 44.958 45.100 -0.374 0.000 0.865 104 G HN 1.124 nan 8.290 nan 0.000 0.449 105 S N 0.544 116.153 115.700 -0.151 0.000 2.593 105 S HA 0.582 5.041 4.470 -0.018 0.000 0.269 105 S C 0.834 175.451 174.600 0.028 0.000 1.334 105 S CA 0.682 58.957 58.200 0.124 0.000 1.015 105 S CB 2.041 65.463 63.200 0.370 0.000 0.912 105 S HN 0.393 nan 8.310 nan 0.000 0.541 106 E N 0.605 120.923 120.200 0.197 0.000 2.079 106 E HA 0.046 4.385 4.350 -0.018 0.000 0.191 106 E C -0.084 176.542 176.600 0.044 0.000 0.961 106 E CA 0.450 56.926 56.400 0.128 0.000 0.823 106 E CB -0.159 29.574 29.700 0.055 0.000 0.789 106 E HN 0.769 nan 8.360 nan 0.000 0.459 107 H N 0.566 119.766 119.070 0.217 0.000 2.607 107 H HA 0.167 4.712 4.556 -0.018 0.000 0.367 107 H C 0.047 175.529 175.328 0.258 0.000 1.181 107 H CA 0.429 56.607 56.048 0.216 0.000 1.402 107 H CB 1.004 30.943 29.762 0.295 0.000 1.474 107 H HN 0.016 nan 8.280 nan 0.000 0.596 108 T N -1.261 113.413 114.554 0.200 0.000 2.906 108 T HA 0.596 4.935 4.350 -0.018 0.000 0.295 108 T C -0.961 173.712 174.700 -0.044 0.000 1.061 108 T CA -1.018 61.085 62.100 0.005 0.000 1.000 108 T CB 1.158 69.986 68.868 -0.068 0.000 1.103 108 T HN 0.275 nan 8.240 nan 0.000 0.486 109 V N 2.473 122.299 119.914 -0.146 0.000 2.350 109 V HA 0.365 4.475 4.120 -0.018 0.000 0.285 109 V C -0.403 175.604 176.094 -0.146 0.000 1.014 109 V CA -0.592 61.612 62.300 -0.161 0.000 0.831 109 V CB 0.756 32.524 31.823 -0.092 0.000 1.000 109 V HN 1.123 nan 8.190 nan 0.000 0.433 110 D N 4.839 125.156 120.400 -0.138 0.000 2.708 110 D HA -0.176 4.454 4.640 -0.018 0.000 0.236 110 D C 1.029 177.276 176.300 -0.087 0.000 1.146 110 D CA 0.901 54.850 54.000 -0.085 0.000 0.662 110 D CB -0.441 40.333 40.800 -0.043 0.000 1.059 110 D HN 0.835 nan 8.370 nan 0.000 0.428 111 K N -2.713 117.627 120.400 -0.100 0.000 3.547 111 K HA -0.260 4.049 4.320 -0.018 0.000 0.309 111 K C 0.542 177.058 176.600 -0.139 0.000 1.324 111 K CA 1.226 57.454 56.287 -0.098 0.000 0.988 111 K CB -1.335 31.122 32.500 -0.072 0.000 1.261 111 K HN 0.563 nan 8.250 nan 0.000 0.444 112 K N 2.260 122.547 120.400 -0.188 0.000 2.276 112 K HA 0.158 4.467 4.320 -0.018 0.000 0.283 112 K C -0.345 176.031 176.600 -0.374 0.000 1.044 112 K CA 0.005 56.117 56.287 -0.292 0.000 0.944 112 K CB 0.567 32.848 32.500 -0.365 0.000 1.012 112 K HN -0.013 nan 8.250 nan 0.000 0.472 113 K N 3.114 123.294 120.400 -0.368 0.000 2.138 113 K HA 0.233 4.542 4.320 -0.018 0.000 0.263 113 K C -0.974 175.373 176.600 -0.421 0.000 0.965 113 K CA -0.664 55.423 56.287 -0.335 0.000 0.868 113 K CB 1.011 33.333 32.500 -0.297 0.000 1.083 113 K HN 0.373 nan 8.250 nan 0.000 0.443 114 Y N -0.265 119.926 120.300 -0.183 0.000 2.519 114 Y HA 0.246 4.784 4.550 -0.019 0.000 0.324 114 Y C 1.277 177.155 175.900 -0.037 0.000 1.214 114 Y CA -0.318 57.727 58.100 -0.091 0.000 1.260 114 Y CB 1.387 39.828 38.460 -0.031 0.000 1.311 114 Y HN 0.749 nan 8.280 nan 0.000 0.505 115 A N 0.967 123.908 122.820 0.202 0.000 2.019 115 A HA 0.334 4.643 4.320 -0.018 0.000 0.219 115 A C 0.765 178.469 177.584 0.200 0.000 1.164 115 A CA 1.752 53.870 52.037 0.135 0.000 0.644 115 A CB -0.536 18.525 19.000 0.102 0.000 0.805 115 A HN 0.781 nan 8.150 nan 0.000 0.449 116 A N -1.875 121.113 122.820 0.280 0.000 2.564 116 A HA 0.659 4.968 4.320 -0.018 0.000 0.291 116 A C -1.050 176.778 177.584 0.406 0.000 1.102 116 A CA -0.201 52.064 52.037 0.380 0.000 0.660 116 A CB 0.675 19.933 19.000 0.431 0.000 1.283 116 A HN 0.219 nan 8.150 nan 0.000 0.430 117 E N 0.030 120.482 120.200 0.420 0.000 2.278 117 E HA 0.497 4.837 4.350 -0.018 0.000 0.272 117 E C -2.005 174.663 176.600 0.112 0.000 0.890 117 E CA -0.644 55.911 56.400 0.259 0.000 0.770 117 E CB 1.715 31.546 29.700 0.218 0.000 1.212 117 E HN 0.765 nan 8.360 nan 0.000 0.415 118 L N 4.764 125.979 121.223 -0.013 0.000 2.289 118 L HA 0.413 4.743 4.340 -0.018 0.000 0.285 118 L C -1.452 175.315 176.870 -0.171 0.000 1.049 118 L CA -0.028 54.607 54.840 -0.341 0.000 0.804 118 L CB 0.864 42.686 42.059 -0.395 0.000 1.195 118 L HN 0.620 nan 8.230 nan 0.000 0.428 119 H N 5.523 124.414 119.070 -0.298 0.000 2.587 119 H HA 0.466 5.011 4.556 -0.019 0.000 0.325 119 H C -1.045 174.164 175.328 -0.198 0.000 1.012 119 H CA -0.853 55.089 56.048 -0.178 0.000 1.213 119 H CB 1.461 31.128 29.762 -0.158 0.000 1.431 119 H HN 0.502 nan 8.280 nan 0.000 0.492 120 L N 4.716 125.974 121.223 0.058 0.000 2.264 120 L HA 0.247 4.576 4.340 -0.018 0.000 0.287 120 L C -0.460 176.402 176.870 -0.013 0.000 1.039 120 L CA -0.657 54.197 54.840 0.023 0.000 0.829 120 L CB 1.129 43.238 42.059 0.083 0.000 1.211 120 L HN 0.375 nan 8.230 nan 0.000 0.427 121 V N 2.855 122.738 119.914 -0.052 0.000 2.432 121 V HA 0.329 4.438 4.120 -0.018 0.000 0.275 121 V C -0.408 175.638 176.094 -0.081 0.000 1.043 121 V CA -0.584 61.737 62.300 0.036 0.000 0.925 121 V CB 0.696 32.627 31.823 0.179 0.000 0.985 121 V HN 0.620 nan 8.190 nan 0.000 0.466 122 H N 3.405 122.574 119.070 0.164 0.000 2.690 122 H HA 0.647 5.194 4.556 -0.015 0.000 0.368 122 H C -0.711 174.863 175.328 0.409 0.000 1.150 122 H CA -0.701 55.471 56.048 0.207 0.000 1.174 122 H CB 1.586 31.419 29.762 0.119 0.000 1.684 122 H HN 0.789 nan 8.280 nan 0.000 0.538 123 W N 1.096 122.634 121.300 0.398 0.000 2.761 123 W HA 0.431 5.080 4.660 -0.018 0.000 0.340 123 W C -0.683 175.858 176.519 0.037 0.000 1.072 123 W CA -0.922 56.598 57.345 0.293 0.000 1.215 123 W CB 0.964 30.604 29.460 0.300 0.000 1.420 123 W HN 0.452 nan 8.180 nan 0.000 0.519 124 N N 3.200 121.893 118.700 -0.011 0.000 2.427 124 N HA -0.013 4.716 4.740 -0.018 0.000 0.269 124 N C 0.665 176.080 175.510 -0.158 0.000 1.235 124 N CA 0.591 53.276 53.050 -0.609 0.000 0.934 124 N CB 0.822 39.019 38.487 -0.485 0.000 1.121 124 N HN 0.535 nan 8.380 nan 0.000 0.480 128 Y N 1.821 122.176 120.300 0.091 0.000 2.466 128 Y HA 0.380 4.920 4.550 -0.018 0.000 0.272 128 Y C 1.816 177.772 175.900 0.094 0.000 1.169 128 Y CA 0.496 58.642 58.100 0.076 0.000 1.285 128 Y CB 0.820 39.305 38.460 0.041 0.000 1.078 128 Y HN 0.490 nan 8.280 nan 0.000 0.523 129 G N 0.800 109.781 108.800 0.302 0.000 4.655 129 G HA2 -0.355 3.595 3.960 -0.018 0.000 0.220 129 G HA3 -0.355 3.595 3.960 -0.018 0.000 0.220 129 G C -0.120 174.885 174.900 0.175 0.000 1.403 129 G CA 0.526 45.772 45.100 0.243 0.000 0.931 129 G HN 0.493 nan 8.290 nan 0.000 0.654 130 D N -1.199 119.067 120.400 -0.223 0.000 2.552 130 D HA 0.628 5.257 4.640 -0.018 0.000 0.239 130 D C 0.672 176.400 176.300 -0.953 0.000 1.139 130 D CA -0.392 53.158 54.000 -0.750 0.000 0.914 130 D CB 0.517 41.133 40.800 -0.307 0.000 1.461 130 D HN 0.317 nan 8.370 nan 0.000 0.462 131 F N 1.148 120.284 119.950 -1.357 0.000 2.120 131 F HA 0.016 4.534 4.527 -0.015 0.000 0.300 131 F C 2.167 177.727 175.800 -0.399 0.000 1.095 131 F CA 2.465 59.914 58.000 -0.918 0.000 1.249 131 F CB -0.450 38.130 39.000 -0.700 0.000 0.995 131 F HN 0.533 nan 8.300 nan 0.000 0.480 132 G N 0.238 108.875 108.800 -0.272 0.000 2.432 132 G HA2 -0.229 3.720 3.960 -0.018 0.000 0.219 132 G HA3 -0.229 3.720 3.960 -0.018 0.000 0.219 132 G C 1.741 176.475 174.900 -0.276 0.000 1.135 132 G CA 0.737 45.696 45.100 -0.235 0.000 0.767 132 G HN 0.221 nan 8.290 nan 0.000 0.550 133 K N 0.794 121.043 120.400 -0.251 0.000 2.116 133 K HA 0.205 4.514 4.320 -0.018 0.000 0.203 133 K C 2.855 179.269 176.600 -0.309 0.000 1.052 133 K CA 0.942 57.103 56.287 -0.209 0.000 0.952 133 K CB -0.690 31.752 32.500 -0.098 0.000 0.729 133 K HN 0.237 nan 8.250 nan 0.000 0.446 134 A N 1.803 124.449 122.820 -0.290 0.000 1.940 134 A HA -0.138 4.171 4.320 -0.018 0.000 0.219 134 A C 2.283 179.654 177.584 -0.355 0.000 1.176 134 A CA 1.986 53.869 52.037 -0.256 0.000 0.631 134 A CB -0.875 18.134 19.000 0.016 0.000 0.814 134 A HN 0.162 nan 8.150 nan 0.000 0.446 135 V N -2.721 116.917 119.914 -0.460 0.000 3.078 135 V HA -0.165 3.944 4.120 -0.018 0.000 0.265 135 V C 1.568 177.504 176.094 -0.263 0.000 1.122 135 V CA 1.957 64.027 62.300 -0.383 0.000 1.141 135 V CB -1.012 30.530 31.823 -0.467 0.000 0.735 135 V HN 0.633 nan 8.190 nan 0.000 0.498 136 Q N -0.151 119.479 119.800 -0.283 0.000 2.360 136 Q HA 0.206 4.536 4.340 -0.018 0.000 0.202 136 Q C 0.143 175.997 176.000 -0.243 0.000 0.915 136 Q CA 0.079 55.749 55.803 -0.223 0.000 0.943 136 Q CB 0.327 28.944 28.738 -0.202 0.000 1.064 136 Q HN 0.638 nan 8.270 nan 0.000 0.511 137 Q N 0.325 119.929 119.800 -0.327 0.000 2.306 137 Q HA 0.201 4.530 4.340 -0.018 0.000 0.265 137 Q C -1.888 174.029 176.000 -0.139 0.000 1.022 137 Q CA -2.177 53.436 55.803 -0.316 0.000 0.853 137 Q CB 1.256 29.560 28.738 -0.724 0.000 1.327 137 Q HN -0.072 nan 8.270 nan 0.000 0.449 138 P HA -0.120 nan 4.420 nan 0.000 0.223 138 P C 0.068 177.396 177.300 0.047 0.000 1.151 138 P CA 1.219 64.322 63.100 0.004 0.000 0.787 138 P CB 0.434 32.147 31.700 0.022 0.000 0.788 139 D N -1.505 118.957 120.400 0.102 0.000 2.696 139 D HA 0.142 4.771 4.640 -0.018 0.000 0.269 139 D C 1.514 178.003 176.300 0.315 0.000 1.319 139 D CA -0.502 53.616 54.000 0.196 0.000 0.826 139 D CB -0.838 40.094 40.800 0.221 0.000 1.086 139 D HN -0.001 nan 8.370 nan 0.000 0.481 140 G N 0.296 109.206 108.800 0.184 0.000 2.403 140 G HA2 0.123 4.072 3.960 -0.018 0.000 0.216 140 G HA3 0.123 4.072 3.960 -0.018 0.000 0.216 140 G C 0.667 175.752 174.900 0.309 0.000 1.154 140 G CA 0.321 45.542 45.100 0.201 0.000 0.784 140 G HN 0.285 nan 8.290 nan 0.000 0.538 141 L N -0.334 121.034 121.223 0.242 0.000 2.323 141 L HA 0.743 5.072 4.340 -0.018 0.000 0.265 141 L C -0.681 176.241 176.870 0.086 0.000 1.012 141 L CA -1.133 53.862 54.840 0.258 0.000 0.820 141 L CB 2.480 44.595 42.059 0.093 0.000 1.334 141 L HN 0.023 nan 8.230 nan 0.000 0.427 142 A N 2.046 124.856 122.820 -0.016 0.000 2.522 142 A HA 0.649 4.959 4.320 -0.018 0.000 0.285 142 A C -1.030 176.393 177.584 -0.269 0.000 1.198 142 A CA -0.375 51.438 52.037 -0.373 0.000 0.742 142 A CB 1.119 19.589 19.000 -0.883 0.000 1.176 142 A HN 0.324 nan 8.150 nan 0.000 0.444 143 V N 3.089 122.717 119.914 -0.476 0.000 2.394 143 V HA 0.370 4.479 4.120 -0.018 0.000 0.282 143 V C -0.200 175.723 176.094 -0.286 0.000 1.031 143 V CA -0.521 61.517 62.300 -0.437 0.000 0.881 143 V CB 1.362 32.559 31.823 -1.043 0.000 0.982 143 V HN 0.776 nan 8.190 nan 0.000 0.451 144 L N 5.165 126.362 121.223 -0.042 0.000 2.260 144 L HA 0.759 5.088 4.340 -0.018 0.000 0.289 144 L C 0.571 177.502 176.870 0.101 0.000 1.057 144 L CA 0.422 55.264 54.840 0.003 0.000 0.811 144 L CB 0.823 42.911 42.059 0.047 0.000 1.184 144 L HN 0.710 nan 8.230 nan 0.000 0.429 145 G N 5.707 114.586 108.800 0.131 0.000 2.372 145 G HA2 0.630 4.580 3.960 -0.018 0.000 0.323 145 G HA3 0.630 4.580 3.960 -0.018 0.000 0.323 145 G C -1.165 173.673 174.900 -0.103 0.000 1.152 145 G CA -0.328 44.868 45.100 0.160 0.000 0.906 145 G HN 0.463 nan 8.290 nan 0.000 0.460 146 I N 1.677 122.169 120.570 -0.129 0.000 2.466 146 I HA 0.405 4.564 4.170 -0.018 0.000 0.289 146 I C -0.735 175.264 176.117 -0.196 0.000 1.026 146 I CA -0.615 60.574 61.300 -0.184 0.000 1.078 146 I CB 1.802 39.763 38.000 -0.064 0.000 1.249 146 I HN 0.276 nan 8.210 nan 0.000 0.429 147 F N 5.839 125.753 119.950 -0.059 0.000 2.389 147 F HA 0.530 5.046 4.527 -0.018 0.000 0.337 147 F C -0.102 175.605 175.800 -0.156 0.000 1.112 147 F CA -0.512 57.367 58.000 -0.200 0.000 1.192 147 F CB 0.672 39.227 39.000 -0.742 0.000 1.185 147 F HN 0.105 nan 8.300 nan 0.000 0.552 148 L N 3.197 124.525 121.223 0.174 0.000 2.356 148 L HA 0.440 4.769 4.340 -0.018 0.000 0.277 148 L C -0.407 176.571 176.870 0.180 0.000 0.996 148 L CA -0.701 54.229 54.840 0.150 0.000 0.822 148 L CB 1.752 43.924 42.059 0.188 0.000 1.256 148 L HN 0.583 nan 8.230 nan 0.000 0.413 149 K N 2.111 122.602 120.400 0.151 0.000 2.267 149 K HA 0.788 5.097 4.320 -0.018 0.000 0.246 149 K C -1.107 175.548 176.600 0.092 0.000 0.954 149 K CA -0.906 55.499 56.287 0.196 0.000 0.824 149 K CB 2.044 34.689 32.500 0.241 0.000 1.167 149 K HN 0.169 nan 8.250 nan 0.000 0.431 150 V N 2.033 121.986 119.914 0.065 0.000 2.488 150 V HA 0.438 4.547 4.120 -0.018 0.000 0.277 150 V C 0.630 176.735 176.094 0.019 0.000 1.046 150 V CA 0.775 63.086 62.300 0.018 0.000 0.986 150 V CB 0.310 32.134 31.823 0.002 0.000 0.989 150 V HN 1.120 nan 8.190 nan 0.000 0.475 151 G N 3.678 112.482 108.800 0.007 0.000 3.183 151 G HA2 0.189 4.138 3.960 -0.018 0.000 0.140 151 G HA3 0.189 4.138 3.960 -0.018 0.000 0.140 151 G C -0.265 174.636 174.900 0.001 0.000 1.209 151 G CA -0.103 45.003 45.100 0.009 0.000 1.438 151 G HN 0.549 nan 8.290 nan 0.000 0.700 152 S N 0.917 116.620 115.700 0.006 0.000 2.580 152 S HA 0.634 5.094 4.470 -0.018 0.000 0.274 152 S C 0.643 175.244 174.600 0.001 0.000 1.329 152 S CA 0.200 58.402 58.200 0.004 0.000 1.036 152 S CB 1.339 64.544 63.200 0.008 0.000 0.919 152 S HN 1.153 nan 8.310 nan 0.000 0.515 153 A N 1.913 124.732 122.820 -0.001 0.000 2.425 153 A HA 0.424 4.733 4.320 -0.018 0.000 0.242 153 A C 0.161 177.754 177.584 0.015 0.000 1.077 153 A CA -0.159 51.877 52.037 -0.002 0.000 0.781 153 A CB 0.052 19.051 19.000 -0.003 0.000 1.020 153 A HN 0.587 nan 8.150 nan 0.000 0.494 154 K N 2.428 122.843 120.400 0.025 0.000 2.334 154 K HA 0.458 4.767 4.320 -0.018 0.000 0.265 154 K C -2.289 174.352 176.600 0.068 0.000 1.039 154 K CA -2.152 54.166 56.287 0.051 0.000 0.920 154 K CB 1.131 33.674 32.500 0.071 0.000 1.160 154 K HN 0.285 nan 8.250 nan 0.000 0.451 155 P HA -0.154 nan 4.420 nan 0.000 0.214 155 P C 0.884 178.248 177.300 0.106 0.000 1.163 155 P CA 1.383 64.523 63.100 0.067 0.000 0.889 155 P CB 0.202 31.930 31.700 0.046 0.000 0.790 156 G N -0.968 107.900 108.800 0.113 0.000 2.586 156 G HA2 -0.183 3.767 3.960 -0.018 0.000 0.215 156 G HA3 -0.183 3.767 3.960 -0.018 0.000 0.215 156 G C 1.258 176.354 174.900 0.326 0.000 1.128 156 G CA 0.240 45.436 45.100 0.159 0.000 0.774 156 G HN 0.253 nan 8.290 nan 0.000 0.543 157 L N -0.702 120.690 121.223 0.281 0.000 2.513 157 L HA 0.352 4.682 4.340 -0.018 0.000 0.222 157 L C 2.400 179.426 176.870 0.260 0.000 1.096 157 L CA 0.846 55.886 54.840 0.333 0.000 0.857 157 L CB 0.149 42.353 42.059 0.241 0.000 1.026 157 L HN 0.144 nan 8.230 nan 0.000 0.469 158 Q N 0.637 120.554 119.800 0.194 0.000 2.135 158 Q HA -0.278 4.051 4.340 -0.018 0.000 0.204 158 Q C 2.214 178.311 176.000 0.163 0.000 0.981 158 Q CA 2.128 58.013 55.803 0.136 0.000 0.856 158 Q CB -0.239 28.558 28.738 0.097 0.000 0.902 158 Q HN 0.547 nan 8.270 nan 0.000 0.425 159 K N -1.029 119.526 120.400 0.259 0.000 2.103 159 K HA -0.134 4.175 4.320 -0.018 0.000 0.207 159 K C 1.755 178.537 176.600 0.303 0.000 1.048 159 K CA 1.480 57.947 56.287 0.300 0.000 0.930 159 K CB -0.037 32.719 32.500 0.427 0.000 0.716 159 K HN 0.150 nan 8.250 nan 0.000 0.444 160 V N 0.500 120.559 119.914 0.241 0.000 2.358 160 V HA -0.208 3.901 4.120 -0.018 0.000 0.246 160 V C 2.284 178.279 176.094 -0.165 0.000 1.047 160 V CA 1.445 63.721 62.300 -0.041 0.000 1.035 160 V CB -0.089 31.748 31.823 0.024 0.000 0.658 160 V HN 0.162 nan 8.190 nan 0.000 0.452 161 V N 0.225 120.121 119.914 -0.029 0.000 2.332 161 V HA -0.260 3.849 4.120 -0.018 0.000 0.248 161 V C 2.182 178.217 176.094 -0.099 0.000 1.055 161 V CA 2.155 64.419 62.300 -0.060 0.000 1.038 161 V CB -0.685 31.148 31.823 0.016 0.000 0.651 161 V HN 0.570 nan 8.190 nan 0.000 0.450 162 D N 0.175 120.552 120.400 -0.038 0.000 2.310 162 D HA -0.086 4.543 4.640 -0.018 0.000 0.212 162 D C 1.910 178.169 176.300 -0.069 0.000 0.965 162 D CA 1.559 55.539 54.000 -0.035 0.000 0.879 162 D CB 0.106 40.916 40.800 0.017 0.000 0.921 162 D HN 0.575 nan 8.370 nan 0.000 0.510 163 V N -2.011 117.831 119.914 -0.120 0.000 3.650 163 V HA 0.105 4.215 4.120 -0.018 0.000 0.271 163 V C 2.130 178.063 176.094 -0.268 0.000 1.281 163 V CA 0.158 62.363 62.300 -0.159 0.000 1.120 163 V CB -0.586 31.144 31.823 -0.154 0.000 0.856 163 V HN 0.024 nan 8.190 nan 0.000 0.443 164 L N 0.114 121.128 121.223 -0.349 0.000 2.187 164 L HA -0.132 4.197 4.340 -0.018 0.000 0.213 164 L C 2.459 179.174 176.870 -0.257 0.000 1.100 164 L CA 1.862 56.453 54.840 -0.415 0.000 0.765 164 L CB -0.827 40.941 42.059 -0.485 0.000 0.904 164 L HN 0.339 nan 8.230 nan 0.000 0.437 165 D N -0.122 120.171 120.400 -0.179 0.000 2.178 165 D HA -0.144 4.486 4.640 -0.018 0.000 0.201 165 D C 2.275 178.509 176.300 -0.109 0.000 0.980 165 D CA 1.791 55.719 54.000 -0.121 0.000 0.842 165 D CB 0.112 40.860 40.800 -0.086 0.000 0.948 165 D HN 0.412 nan 8.370 nan 0.000 0.472 166 S N 0.325 115.952 115.700 -0.121 0.000 2.527 166 S HA -0.032 4.427 4.470 -0.018 0.000 0.222 166 S C 1.517 176.050 174.600 -0.111 0.000 0.985 166 S CA -0.113 58.028 58.200 -0.099 0.000 0.921 166 S CB -0.381 62.767 63.200 -0.086 0.000 0.772 166 S HN 0.424 nan 8.310 nan 0.000 0.529 167 I N -2.211 118.270 120.570 -0.149 0.000 3.176 167 I HA 0.503 4.663 4.170 -0.018 0.000 0.339 167 I C 1.010 177.051 176.117 -0.125 0.000 1.505 167 I CA -0.771 60.445 61.300 -0.140 0.000 0.969 167 I CB 0.464 38.352 38.000 -0.186 0.000 1.636 167 I HN -0.041 nan 8.210 nan 0.000 0.523 168 K N 1.795 122.135 120.400 -0.101 0.000 2.103 168 K HA -0.070 4.240 4.320 -0.018 0.000 0.207 168 K C 0.837 177.409 176.600 -0.046 0.000 1.048 168 K CA 1.938 58.178 56.287 -0.078 0.000 0.930 168 K CB 0.055 32.519 32.500 -0.060 0.000 0.716 168 K HN 0.703 nan 8.250 nan 0.000 0.444 169 T N -1.594 112.938 114.554 -0.036 0.000 2.950 169 T HA 0.236 4.576 4.350 -0.018 0.000 0.288 169 T C -0.579 174.114 174.700 -0.013 0.000 1.035 169 T CA -1.102 60.990 62.100 -0.013 0.000 1.028 169 T CB 1.759 70.623 68.868 -0.006 0.000 1.109 169 T HN 0.092 nan 8.240 nan 0.000 0.514 170 K N 0.172 120.576 120.400 0.006 0.000 2.491 170 K HA 0.301 4.610 4.320 -0.018 0.000 0.279 170 K C 1.396 177.986 176.600 -0.017 0.000 1.026 170 K CA 1.315 57.601 56.287 -0.001 0.000 1.070 170 K CB -0.656 31.853 32.500 0.015 0.000 0.887 170 K HN 1.112 nan 8.250 nan 0.000 0.481 171 G N 3.108 111.890 108.800 -0.030 0.000 2.234 171 G HA2 -0.199 3.751 3.960 -0.018 0.000 0.235 171 G HA3 -0.199 3.751 3.960 -0.018 0.000 0.235 171 G C -0.299 174.579 174.900 -0.037 0.000 0.997 171 G CA -0.195 44.886 45.100 -0.032 0.000 0.623 171 G HN 0.540 nan 8.290 nan 0.000 0.514 172 K N 1.486 121.861 120.400 -0.042 0.000 2.270 172 K HA 0.596 4.905 4.320 -0.018 0.000 0.276 172 K C 0.466 177.026 176.600 -0.066 0.000 1.023 172 K CA 0.620 56.876 56.287 -0.051 0.000 0.955 172 K CB 1.482 33.948 32.500 -0.057 0.000 0.975 172 K HN 0.833 nan 8.250 nan 0.000 0.471 173 S N -0.279 115.382 115.700 -0.065 0.000 2.588 173 S HA 0.855 5.315 4.470 -0.018 0.000 0.275 173 S C -1.198 173.359 174.600 -0.072 0.000 1.130 173 S CA -0.976 57.178 58.200 -0.076 0.000 0.855 173 S CB 2.202 65.365 63.200 -0.062 0.000 1.116 173 S HN 0.609 nan 8.310 nan 0.000 0.472 174 A N 1.102 123.874 122.820 -0.080 0.000 2.515 174 A HA 0.691 5.001 4.320 -0.018 0.000 0.298 174 A C -1.200 176.379 177.584 -0.008 0.000 1.059 174 A CA -0.829 51.179 52.037 -0.049 0.000 0.698 174 A CB 0.966 19.926 19.000 -0.066 0.000 1.289 174 A HN 0.819 nan 8.150 nan 0.000 0.404 175 D N 0.515 120.925 120.400 0.017 0.000 2.455 175 D HA 0.280 4.910 4.640 -0.018 0.000 0.241 175 D C -1.266 175.115 176.300 0.135 0.000 1.138 175 D CA 1.393 55.416 54.000 0.039 0.000 0.877 175 D CB 0.664 41.473 40.800 0.015 0.000 1.187 175 D HN 0.324 nan 8.370 nan 0.000 0.451 176 F N 2.013 121.900 119.950 -0.104 0.000 2.971 176 F HA 0.092 4.615 4.527 -0.007 0.000 0.373 176 F C -0.208 175.535 175.800 -0.095 0.000 1.288 176 F CA -0.576 57.357 58.000 -0.110 0.000 1.204 176 F CB 0.612 39.505 39.000 -0.178 0.000 1.852 176 F HN 0.087 nan 8.300 nan 0.000 0.624 177 T N -0.704 113.720 114.554 -0.216 0.000 2.944 177 T HA 0.402 4.741 4.350 -0.018 0.000 0.284 177 T C 0.276 174.845 174.700 -0.219 0.000 1.010 177 T CA -0.421 61.569 62.100 -0.183 0.000 1.025 177 T CB 1.425 70.236 68.868 -0.094 0.000 1.079 177 T HN 0.485 nan 8.240 nan 0.000 0.516 178 N N -1.192 117.434 118.700 -0.123 0.000 2.747 178 N HA -0.178 4.552 4.740 -0.018 0.000 0.249 178 N C -1.097 174.365 175.510 -0.079 0.000 1.107 178 N CA 0.503 53.503 53.050 -0.082 0.000 0.707 178 N CB -1.782 36.659 38.487 -0.077 0.000 1.054 178 N HN 0.646 nan 8.380 nan 0.000 0.555 179 F N 1.438 121.255 119.950 -0.221 0.000 2.410 179 F HA 0.356 4.877 4.527 -0.010 0.000 0.349 179 F C 0.155 176.017 175.800 0.102 0.000 1.117 179 F CA -1.143 56.781 58.000 -0.127 0.000 1.104 179 F CB 0.810 39.698 39.000 -0.186 0.000 1.122 179 F HN -0.039 nan 8.300 nan 0.000 0.483 180 D N 8.623 128.604 120.400 -0.698 0.000 2.396 180 D HA 0.243 4.872 4.640 -0.018 0.000 0.225 180 D C -1.730 174.255 176.300 -0.526 0.000 1.121 180 D CA -2.290 51.474 54.000 -0.394 0.000 0.853 180 D CB 1.719 42.368 40.800 -0.250 0.000 1.043 180 D HN 0.325 nan 8.370 nan 0.000 0.500 181 P HA -0.063 nan 4.420 nan 0.000 0.230 181 P C 1.007 178.347 177.300 0.066 0.000 1.158 181 P CA 0.325 63.459 63.100 0.057 0.000 0.769 181 P CB 0.453 32.158 31.700 0.009 0.000 0.807 182 R N -0.170 120.374 120.500 0.074 0.000 2.237 182 R HA -0.000 4.329 4.340 -0.018 0.000 0.219 182 R C 2.414 178.728 176.300 0.023 0.000 1.080 182 R CA 1.172 57.329 56.100 0.095 0.000 0.995 182 R CB -0.873 29.468 30.300 0.069 0.000 0.875 182 R HN 0.239 nan 8.270 nan 0.000 0.462 183 G N 0.219 109.000 108.800 -0.032 0.000 2.848 183 G HA2 -0.086 3.864 3.960 -0.018 0.000 0.208 183 G HA3 -0.086 3.864 3.960 -0.018 0.000 0.208 183 G C 1.151 176.083 174.900 0.053 0.000 1.152 183 G CA 0.086 45.181 45.100 -0.008 0.000 0.789 183 G HN 0.174 nan 8.290 nan 0.000 0.531 184 L N -0.057 121.205 121.223 0.065 0.000 2.616 184 L HA 0.379 4.708 4.340 -0.018 0.000 0.229 184 L C 0.541 177.438 176.870 0.044 0.000 1.110 184 L CA -0.200 54.688 54.840 0.079 0.000 0.884 184 L CB 0.070 42.157 42.059 0.047 0.000 1.115 184 L HN 0.054 nan 8.230 nan 0.000 0.481 185 L N 1.677 122.920 121.223 0.034 0.000 2.395 185 L HA 0.330 4.659 4.340 -0.018 0.000 0.269 185 L C -1.801 175.070 176.870 0.002 0.000 1.133 185 L CA -1.750 53.097 54.840 0.012 0.000 0.812 185 L CB 0.345 42.405 42.059 0.001 0.000 1.125 185 L HN -0.134 nan 8.230 nan 0.000 0.452 186 P HA 0.064 nan 4.420 nan 0.000 0.279 186 P C 0.140 177.422 177.300 -0.029 0.000 1.282 186 P CA -0.482 62.607 63.100 -0.017 0.000 0.788 186 P CB 1.016 32.701 31.700 -0.027 0.000 1.139 187 E N 0.020 120.200 120.200 -0.033 0.000 2.047 187 E HA -0.085 4.254 4.350 -0.018 0.000 0.191 187 E C 0.622 177.190 176.600 -0.054 0.000 0.987 187 E CA 0.663 57.040 56.400 -0.039 0.000 0.799 187 E CB -0.097 29.582 29.700 -0.036 0.000 0.752 187 E HN 0.382 nan 8.360 nan 0.000 0.449 188 S N -0.620 115.037 115.700 -0.071 0.000 2.585 188 S HA 0.276 4.735 4.470 -0.018 0.000 0.277 188 S C 0.426 174.972 174.600 -0.089 0.000 1.241 188 S CA -0.695 57.449 58.200 -0.093 0.000 1.041 188 S CB 1.070 64.186 63.200 -0.140 0.000 0.987 188 S HN 0.331 nan 8.310 nan 0.000 0.512 189 L N 2.492 123.672 121.223 -0.073 0.000 2.910 189 L HA 0.325 4.655 4.340 -0.018 0.000 0.252 189 L C -0.220 176.666 176.870 0.028 0.000 1.195 189 L CA -0.323 54.500 54.840 -0.028 0.000 1.003 189 L CB 0.057 42.107 42.059 -0.015 0.000 1.328 189 L HN 0.541 nan 8.230 nan 0.000 0.540 190 D N 1.328 121.657 120.400 -0.118 0.000 2.443 190 D HA 0.202 4.831 4.640 -0.018 0.000 0.239 190 D C -0.468 175.731 176.300 -0.168 0.000 1.136 190 D CA 0.804 54.673 54.000 -0.219 0.000 0.879 190 D CB 0.739 41.182 40.800 -0.596 0.000 1.195 190 D HN 0.117 nan 8.370 nan 0.000 0.443 191 Y N -1.562 118.674 120.300 -0.107 0.000 2.638 191 Y HA 0.577 5.117 4.550 -0.017 0.000 0.335 191 Y C -1.372 174.480 175.900 -0.079 0.000 1.155 191 Y CA -1.470 56.548 58.100 -0.137 0.000 1.046 191 Y CB 0.881 39.317 38.460 -0.039 0.000 1.303 191 Y HN 0.233 nan 8.280 nan 0.000 0.460 192 W N 0.616 122.189 121.300 0.454 0.000 2.578 192 W HA 0.671 5.319 4.660 -0.019 0.000 0.353 192 W C -0.596 176.195 176.519 0.452 0.000 1.088 192 W CA -0.703 56.849 57.345 0.345 0.000 1.235 192 W CB 2.111 31.733 29.460 0.271 0.000 1.362 192 W HN 0.727 nan 8.180 nan 0.000 0.592 193 T N 1.522 116.442 114.554 0.610 0.000 2.982 193 T HA 0.598 4.937 4.350 -0.018 0.000 0.321 193 T C -1.821 173.146 174.700 0.446 0.000 1.229 193 T CA -0.286 62.087 62.100 0.456 0.000 1.044 193 T CB 1.237 70.309 68.868 0.341 0.000 1.184 193 T HN 0.346 nan 8.240 nan 0.000 0.477 194 Y N 1.787 122.233 120.300 0.243 0.000 2.624 194 Y HA 0.785 5.324 4.550 -0.019 0.000 0.334 194 Y C -3.263 172.775 175.900 0.231 0.000 1.155 194 Y CA -2.519 55.701 58.100 0.200 0.000 1.046 194 Y CB 0.689 39.252 38.460 0.172 0.000 1.316 194 Y HN 0.410 nan 8.280 nan 0.000 0.457 195 P HA 0.485 nan 4.420 nan 0.000 0.287 195 P C -0.464 176.914 177.300 0.130 0.000 1.281 195 P CA 0.443 63.581 63.100 0.064 0.000 0.781 195 P CB 1.867 33.638 31.700 0.119 0.000 0.903 196 G N 1.843 110.716 108.800 0.121 0.000 3.003 196 G HA2 0.660 4.609 3.960 -0.018 0.000 0.243 196 G HA3 0.660 4.609 3.960 -0.018 0.000 0.243 196 G C -0.941 174.138 174.900 0.299 0.000 1.176 196 G CA -0.372 44.919 45.100 0.318 0.000 0.812 196 G HN 0.651 nan 8.290 nan 0.000 0.584 197 S N -1.571 114.387 115.700 0.431 0.000 2.720 197 S HA 0.712 5.172 4.470 -0.018 0.000 0.287 197 S C -0.894 173.939 174.600 0.388 0.000 1.168 197 S CA -0.757 57.616 58.200 0.288 0.000 0.832 197 S CB 1.099 64.411 63.200 0.187 0.000 1.166 197 S HN 0.609 nan 8.310 nan 0.000 0.493 198 L N 1.928 123.276 121.223 0.207 0.000 2.367 198 L HA 0.320 4.650 4.340 -0.018 0.000 0.275 198 L C 1.694 178.681 176.870 0.194 0.000 1.129 198 L CA -0.157 54.812 54.840 0.214 0.000 0.839 198 L CB 0.925 43.035 42.059 0.084 0.000 1.133 198 L HN 1.072 nan 8.230 nan 0.000 0.453 199 T N -2.706 112.025 114.554 0.296 0.000 3.148 199 T HA 0.031 4.371 4.350 -0.018 0.000 0.253 199 T C 0.628 175.446 174.700 0.197 0.000 1.134 199 T CA 0.300 62.555 62.100 0.257 0.000 1.051 199 T CB -0.461 68.578 68.868 0.284 0.000 0.959 199 T HN 0.722 nan 8.240 nan 0.000 0.525 200 T N -1.644 112.872 114.554 -0.063 0.000 2.906 200 T HA 0.614 4.954 4.350 -0.018 0.000 0.295 200 T C -3.415 170.703 174.700 -0.970 0.000 1.075 200 T CA -2.473 59.253 62.100 -0.623 0.000 1.005 200 T CB 1.690 70.255 68.868 -0.504 0.000 1.136 200 T HN -0.250 nan 8.240 nan 0.000 0.498 201 P HA 0.139 nan 4.420 nan 0.000 0.265 201 P C -1.828 174.855 177.300 -1.028 0.000 1.187 201 P CA -0.817 61.205 63.100 -1.797 0.000 0.766 201 P CB 0.089 30.046 31.700 -2.905 0.000 0.820 202 P HA 0.206 nan 4.420 nan 0.000 0.263 202 P C 0.031 177.060 177.300 -0.451 0.000 1.448 202 P CA -0.047 62.594 63.100 -0.765 0.000 0.983 202 P CB 0.035 31.587 31.700 -0.247 0.000 1.481 203 L N -2.292 118.696 121.223 -0.392 0.000 4.040 203 L HA -0.213 4.116 4.340 -0.018 0.000 0.410 203 L C 0.264 177.100 176.870 -0.056 0.000 1.187 203 L CA 0.129 54.863 54.840 -0.176 0.000 0.956 203 L CB -2.214 39.758 42.059 -0.146 0.000 2.022 203 L HN 0.107 nan 8.230 nan 0.000 0.897 204 L N 0.820 122.004 121.223 -0.064 0.000 2.485 204 L HA 0.007 4.336 4.340 -0.018 0.000 0.275 204 L C 1.254 178.128 176.870 0.007 0.000 1.207 204 L CA 0.461 55.282 54.840 -0.032 0.000 0.855 204 L CB 0.163 42.182 42.059 -0.066 0.000 1.114 204 L HN 0.161 nan 8.230 nan 0.000 0.485 205 E N 2.619 122.829 120.200 0.017 0.000 2.122 205 E HA 0.088 4.428 4.350 -0.018 0.000 0.288 205 E C 0.146 176.756 176.600 0.016 0.000 1.260 205 E CA -0.230 56.196 56.400 0.044 0.000 1.344 205 E CB 0.081 29.814 29.700 0.056 0.000 1.337 205 E HN 0.721 nan 8.360 nan 0.000 0.484 206 C N -1.322 117.975 119.300 -0.004 0.000 3.240 206 C HA 0.415 4.864 4.460 -0.018 0.000 0.271 206 C C 0.444 175.413 174.990 -0.035 0.000 1.534 206 C CA -0.664 58.335 59.018 -0.032 0.000 1.796 206 C CB -1.069 26.622 27.740 -0.082 0.000 2.892 206 C HN 0.142 nan 8.230 nan 0.000 0.566 207 V N 1.545 121.428 119.914 -0.051 0.000 2.483 207 V HA 0.515 4.625 4.120 -0.018 0.000 0.295 207 V C 0.134 176.107 176.094 -0.202 0.000 1.035 207 V CA 0.340 62.521 62.300 -0.198 0.000 0.896 207 V CB 1.814 33.409 31.823 -0.381 0.000 0.986 207 V HN 0.433 nan 8.190 nan 0.000 0.447 208 T N 4.154 118.538 114.554 -0.284 0.000 2.947 208 T HA 0.300 4.640 4.350 -0.018 0.000 0.337 208 T C -0.557 173.936 174.700 -0.346 0.000 1.139 208 T CA -0.167 61.783 62.100 -0.249 0.000 0.992 208 T CB -0.060 68.694 68.868 -0.190 0.000 1.043 208 T HN 0.555 nan 8.240 nan 0.000 0.498 209 W N 3.330 124.415 121.300 -0.358 0.000 2.216 209 W HA 0.468 5.114 4.660 -0.022 0.000 0.326 209 W C -0.061 176.331 176.519 -0.212 0.000 1.319 209 W CA -0.655 56.488 57.345 -0.338 0.000 1.213 209 W CB 0.360 29.486 29.460 -0.558 0.000 1.171 209 W HN 0.408 nan 8.180 nan 0.000 0.557 210 I N 4.555 125.162 120.570 0.063 0.000 2.563 210 I HA 0.134 4.293 4.170 -0.018 0.000 0.276 210 I C -0.701 175.467 176.117 0.086 0.000 1.074 210 I CA -0.451 60.845 61.300 -0.006 0.000 1.124 210 I CB 0.705 38.520 38.000 -0.309 0.000 1.225 210 I HN -0.044 nan 8.210 nan 0.000 0.482 211 V N 6.066 126.117 119.914 0.229 0.000 2.406 211 V HA 0.351 4.460 4.120 -0.018 0.000 0.272 211 V C 0.534 176.757 176.094 0.216 0.000 1.043 211 V CA -0.651 61.747 62.300 0.163 0.000 0.915 211 V CB 1.120 33.038 31.823 0.159 0.000 0.988 211 V HN 0.427 nan 8.190 nan 0.000 0.466 212 L N 4.541 125.795 121.223 0.051 0.000 2.426 212 L HA 0.247 4.576 4.340 -0.018 0.000 0.271 212 L C 1.668 178.550 176.870 0.020 0.000 1.169 212 L CA -0.017 54.828 54.840 0.010 0.000 0.836 212 L CB 0.436 42.474 42.059 -0.036 0.000 1.112 212 L HN 0.705 nan 8.230 nan 0.000 0.465 213 K N 2.244 122.503 120.400 -0.235 0.000 2.103 213 K HA -0.076 4.234 4.320 -0.018 0.000 0.204 213 K C 0.678 177.256 176.600 -0.037 0.000 1.052 213 K CA 0.895 56.990 56.287 -0.320 0.000 0.945 213 K CB 0.254 32.228 32.500 -0.877 0.000 0.722 213 K HN 0.621 nan 8.250 nan 0.000 0.443 214 E N 1.981 122.124 120.200 -0.095 0.000 2.152 214 E HA 0.168 4.507 4.350 -0.018 0.000 0.285 214 E C -2.425 174.177 176.600 0.004 0.000 1.043 214 E CA -2.628 53.746 56.400 -0.043 0.000 0.839 214 E CB 1.115 30.765 29.700 -0.084 0.000 1.069 214 E HN 0.085 nan 8.360 nan 0.000 0.399 215 P HA 0.143 nan 4.420 nan 0.000 0.274 215 P C -0.711 176.595 177.300 0.009 0.000 1.237 215 P CA -0.137 62.952 63.100 -0.018 0.000 0.793 215 P CB 0.493 32.124 31.700 -0.114 0.000 0.977 216 I N -2.500 118.085 120.570 0.025 0.000 2.474 216 I HA 0.545 4.705 4.170 -0.018 0.000 0.294 216 I C -0.473 175.676 176.117 0.053 0.000 1.005 216 I CA -0.485 60.840 61.300 0.041 0.000 1.113 216 I CB 2.099 40.130 38.000 0.052 0.000 1.289 216 I HN -0.008 nan 8.210 nan 0.000 0.436 217 S N 4.974 120.701 115.700 0.044 0.000 2.562 217 S HA 0.676 5.135 4.470 -0.018 0.000 0.275 217 S C -0.099 174.517 174.600 0.026 0.000 1.281 217 S CA -0.618 57.605 58.200 0.039 0.000 1.045 217 S CB 1.523 64.742 63.200 0.032 0.000 0.962 217 S HN 0.688 nan 8.310 nan 0.000 0.503 218 V N 0.465 120.382 119.914 0.004 0.000 3.040 218 V HA 0.869 4.978 4.120 -0.018 0.000 0.312 218 V C -0.006 176.058 176.094 -0.051 0.000 1.115 218 V CA -1.159 61.120 62.300 -0.036 0.000 0.998 218 V CB 1.623 33.388 31.823 -0.097 0.000 1.042 218 V HN 0.844 nan 8.190 nan 0.000 0.433 219 S N 1.330 116.991 115.700 -0.064 0.000 2.617 219 S HA 0.317 4.776 4.470 -0.018 0.000 0.269 219 S C 1.383 175.931 174.600 -0.088 0.000 1.292 219 S CA 0.147 58.312 58.200 -0.058 0.000 1.010 219 S CB 1.217 64.390 63.200 -0.044 0.000 0.944 219 S HN 1.926 nan 8.310 nan 0.000 0.536 220 S N 0.951 116.612 115.700 -0.064 0.000 2.399 220 S HA -0.180 4.280 4.470 -0.018 0.000 0.231 220 S C 1.285 175.831 174.600 -0.090 0.000 1.022 220 S CA 1.278 59.436 58.200 -0.071 0.000 0.983 220 S CB -0.836 62.340 63.200 -0.040 0.000 0.803 220 S HN 0.812 nan 8.310 nan 0.000 0.480 221 E N 1.687 121.841 120.200 -0.076 0.000 2.150 221 E HA -0.076 4.263 4.350 -0.018 0.000 0.193 221 E C 2.364 178.897 176.600 -0.111 0.000 0.985 221 E CA 1.293 57.649 56.400 -0.074 0.000 0.814 221 E CB -0.330 29.340 29.700 -0.050 0.000 0.752 221 E HN 0.694 nan 8.360 nan 0.000 0.466 222 Q N 0.001 119.713 119.800 -0.146 0.000 2.083 222 Q HA -0.077 4.253 4.340 -0.018 0.000 0.198 222 Q C 2.239 177.989 176.000 -0.417 0.000 0.969 222 Q CA 1.380 57.055 55.803 -0.213 0.000 0.838 222 Q CB 0.054 28.671 28.738 -0.201 0.000 0.900 222 Q HN 0.192 nan 8.270 nan 0.000 0.436 223 V N 1.139 120.773 119.914 -0.467 0.000 2.515 223 V HA -0.209 3.901 4.120 -0.018 0.000 0.250 223 V C 2.170 178.049 176.094 -0.358 0.000 1.058 223 V CA 0.958 62.874 62.300 -0.640 0.000 1.064 223 V CB -0.467 31.123 31.823 -0.389 0.000 0.675 223 V HN 0.380 nan 8.190 nan 0.000 0.461 224 L N 0.454 121.561 121.223 -0.194 0.000 2.079 224 L HA -0.164 4.165 4.340 -0.018 0.000 0.210 224 L C 2.427 179.254 176.870 -0.072 0.000 1.081 224 L CA 2.019 56.803 54.840 -0.092 0.000 0.752 224 L CB -0.961 41.061 42.059 -0.062 0.000 0.896 224 L HN 0.398 nan 8.230 nan 0.000 0.433 225 K N -1.607 118.742 120.400 -0.084 0.000 2.211 225 K HA -0.161 4.148 4.320 -0.018 0.000 0.203 225 K C 1.976 178.565 176.600 -0.018 0.000 1.050 225 K CA 0.802 57.062 56.287 -0.046 0.000 0.945 225 K CB -0.132 32.341 32.500 -0.046 0.000 0.732 225 K HN 0.113 nan 8.250 nan 0.000 0.451 226 F N 1.655 121.357 119.950 -0.415 0.000 2.134 226 F HA -0.082 4.442 4.527 -0.005 0.000 0.299 226 F C 1.964 177.512 175.800 -0.421 0.000 1.097 226 F CA 1.106 58.680 58.000 -0.711 0.000 1.264 226 F CB -0.420 37.775 39.000 -1.341 0.000 1.001 226 F HN -0.083 nan 8.300 nan 0.000 0.479 227 R N 0.129 120.630 120.500 0.003 0.000 2.339 227 R HA -0.064 4.265 4.340 -0.018 0.000 0.199 227 R C 1.557 177.923 176.300 0.109 0.000 1.018 227 R CA 0.497 56.708 56.100 0.186 0.000 1.036 227 R CB -0.227 30.169 30.300 0.160 0.000 0.899 227 R HN 0.280 nan 8.270 nan 0.000 0.473 228 K N 0.291 120.712 120.400 0.035 0.000 2.393 228 K HA 0.139 4.448 4.320 -0.018 0.000 0.193 228 K C 0.449 177.045 176.600 -0.006 0.000 1.026 228 K CA 0.043 56.334 56.287 0.007 0.000 1.064 228 K CB 0.333 32.820 32.500 -0.023 0.000 0.833 228 K HN 0.090 nan 8.250 nan 0.000 0.521 229 L N 1.362 122.588 121.223 0.005 0.000 2.476 229 L HA 0.030 4.359 4.340 -0.018 0.000 0.264 229 L C 0.103 176.951 176.870 -0.036 0.000 1.224 229 L CA 0.132 54.966 54.840 -0.010 0.000 0.821 229 L CB 0.273 42.363 42.059 0.052 0.000 1.101 229 L HN 0.135 nan 8.230 nan 0.000 0.488 230 N N -0.352 118.321 118.700 -0.044 0.000 2.314 230 N HA 0.267 4.996 4.740 -0.018 0.000 0.304 230 N C -0.074 175.430 175.510 -0.010 0.000 1.073 230 N CA -0.709 52.317 53.050 -0.039 0.000 0.822 230 N CB 1.710 40.205 38.487 0.014 0.000 1.280 230 N HN 0.354 nan 8.380 nan 0.000 0.489 231 F N 0.605 120.590 119.950 0.058 0.000 2.234 231 F HA -0.035 4.461 4.527 -0.052 0.000 0.296 231 F C 1.659 177.462 175.800 0.006 0.000 1.089 231 F CA 0.315 58.337 58.000 0.037 0.000 1.343 231 F CB -0.241 38.785 39.000 0.044 0.000 1.040 231 F HN 0.501 nan 8.300 nan 0.000 0.498 232 N N 0.793 119.619 118.700 0.209 0.000 2.399 232 N HA 0.161 4.890 4.740 -0.018 0.000 0.250 232 N C 0.411 175.957 175.510 0.060 0.000 1.272 232 N CA 0.343 53.457 53.050 0.106 0.000 0.928 232 N CB 0.661 39.200 38.487 0.087 0.000 1.158 232 N HN 0.104 nan 8.380 nan 0.000 0.463 233 G N -0.798 108.023 108.800 0.035 0.000 2.502 233 G HA2 0.173 4.123 3.960 -0.018 0.000 0.305 233 G HA3 0.173 4.123 3.960 -0.018 0.000 0.305 233 G C -0.412 174.496 174.900 0.013 0.000 1.190 233 G CA -0.607 44.503 45.100 0.017 0.000 0.933 233 G HN 0.778 nan 8.290 nan 0.000 0.503 234 E N -0.745 119.457 120.200 0.004 0.000 2.437 234 E HA 0.325 4.665 4.350 -0.018 0.000 0.263 234 E C 1.411 178.014 176.600 0.005 0.000 1.030 234 E CA 0.898 57.299 56.400 0.002 0.000 0.934 234 E CB 0.097 29.794 29.700 -0.005 0.000 0.943 234 E HN 1.120 nan 8.360 nan 0.000 0.444 235 G N 3.052 111.855 108.800 0.006 0.000 2.205 235 G HA2 -0.306 3.643 3.960 -0.018 0.000 0.261 235 G HA3 -0.306 3.643 3.960 -0.018 0.000 0.261 235 G C 0.016 174.923 174.900 0.011 0.000 0.980 235 G CA 0.577 45.681 45.100 0.007 0.000 0.632 235 G HN 0.592 nan 8.290 nan 0.000 0.533 236 E N 0.552 120.761 120.200 0.015 0.000 2.232 236 E HA 0.510 4.849 4.350 -0.018 0.000 0.265 236 E C -2.429 174.187 176.600 0.026 0.000 1.001 236 E CA -2.172 54.240 56.400 0.020 0.000 0.870 236 E CB 1.018 30.731 29.700 0.023 0.000 1.175 236 E HN 0.079 nan 8.360 nan 0.000 0.407 237 P HA -0.064 nan 4.420 nan 0.000 0.265 237 P C -0.910 176.419 177.300 0.048 0.000 1.193 237 P CA 0.316 63.438 63.100 0.036 0.000 0.765 237 P CB 0.371 32.093 31.700 0.036 0.000 0.823 238 E N 2.978 123.207 120.200 0.047 0.000 2.324 238 E HA 0.041 4.381 4.350 -0.018 0.000 0.271 238 E C -0.644 176.004 176.600 0.080 0.000 1.028 238 E CA -0.119 56.315 56.400 0.056 0.000 0.890 238 E CB 0.295 30.020 29.700 0.042 0.000 1.004 238 E HN 0.380 nan 8.360 nan 0.000 0.431 239 E N 5.255 125.522 120.200 0.112 0.000 2.373 239 E HA 0.214 4.554 4.350 -0.018 0.000 0.251 239 E C -0.569 176.128 176.600 0.163 0.000 0.923 239 E CA -0.461 56.040 56.400 0.170 0.000 0.798 239 E CB 1.187 31.029 29.700 0.238 0.000 1.303 239 E HN 0.498 nan 8.360 nan 0.000 0.412 240 L N 2.724 124.003 121.223 0.094 0.000 2.559 240 L HA 0.055 4.384 4.340 -0.018 0.000 0.282 240 L C 0.664 177.403 176.870 -0.218 0.000 1.232 240 L CA 0.486 55.325 54.840 -0.002 0.000 0.885 240 L CB 0.206 42.296 42.059 0.051 0.000 1.131 240 L HN 0.561 nan 8.230 nan 0.000 0.498 241 M N 5.974 125.314 119.600 -0.433 0.000 2.557 241 M HA 0.347 4.817 4.480 -0.018 0.000 0.328 241 M C -0.765 175.348 176.300 -0.311 0.000 1.423 241 M CA -0.351 54.328 55.300 -1.037 0.000 1.418 241 M CB -0.063 32.162 32.600 -0.626 0.000 1.381 241 M HN 0.455 nan 8.290 nan 0.000 0.467 242 V N 0.887 120.648 119.914 -0.256 0.000 3.114 242 V HA 0.569 4.678 4.120 -0.018 0.000 0.308 242 V C -0.409 175.676 176.094 -0.014 0.000 1.168 242 V CA -0.940 61.351 62.300 -0.015 0.000 1.015 242 V CB 1.946 33.880 31.823 0.185 0.000 1.050 242 V HN 0.743 nan 8.190 nan 0.000 0.433 243 D N 2.251 122.667 120.400 0.027 0.000 2.689 243 D HA -0.152 4.477 4.640 -0.018 0.000 0.237 243 D C 0.229 176.317 176.300 -0.353 0.000 1.148 243 D CA 1.361 55.421 54.000 0.101 0.000 0.656 243 D CB -0.866 39.997 40.800 0.104 0.000 1.050 243 D HN 1.066 nan 8.370 nan 0.000 0.426 244 N N 0.378 118.775 118.700 -0.506 0.000 2.802 244 N HA 0.063 4.793 4.740 -0.018 0.000 0.288 244 N C -0.108 175.029 175.510 -0.622 0.000 1.268 244 N CA -0.551 51.748 53.050 -1.251 0.000 1.035 244 N CB -0.415 37.563 38.487 -0.848 0.000 1.353 244 N HN 0.423 nan 8.380 nan 0.000 0.522 245 W N -0.535 120.586 121.300 -0.299 0.000 2.761 245 W HA 0.546 5.195 4.660 -0.019 0.000 0.340 245 W C -0.488 176.189 176.519 0.263 0.000 1.072 245 W CA -1.083 56.312 57.345 0.084 0.000 1.215 245 W CB 0.743 30.243 29.460 0.066 0.000 1.420 245 W HN -0.134 nan 8.180 nan 0.000 0.519 246 R N 2.903 123.666 120.500 0.438 0.000 2.368 246 R HA 0.450 4.780 4.340 -0.018 0.000 0.302 246 R C -2.290 174.165 176.300 0.258 0.000 1.002 246 R CA -1.456 54.773 56.100 0.216 0.000 0.929 246 R CB 1.304 31.744 30.300 0.233 0.000 1.073 246 R HN 0.105 nan 8.270 nan 0.000 0.464 247 P HA 0.062 nan 4.420 nan 0.000 0.272 247 P C -1.152 176.199 177.300 0.085 0.000 1.240 247 P CA -0.210 63.016 63.100 0.211 0.000 0.791 247 P CB 0.733 32.480 31.700 0.078 0.000 0.978 248 A N 2.103 124.960 122.820 0.062 0.000 2.498 248 A HA 0.144 4.454 4.320 -0.018 0.000 0.239 248 A C 0.194 177.758 177.584 -0.033 0.000 1.068 248 A CA 0.252 52.274 52.037 -0.024 0.000 0.766 248 A CB -0.366 18.612 19.000 -0.037 0.000 1.003 248 A HN 0.406 nan 8.150 nan 0.000 0.497 249 Q N 0.813 120.581 119.800 -0.052 0.000 2.241 249 Q HA 0.473 4.803 4.340 -0.018 0.000 0.262 249 Q C -2.524 173.451 176.000 -0.042 0.000 1.014 249 Q CA -2.080 53.702 55.803 -0.035 0.000 0.885 249 Q CB 0.203 28.934 28.738 -0.011 0.000 1.311 249 Q HN 0.477 nan 8.270 nan 0.000 0.461 250 P HA -0.021 nan 4.420 nan 0.000 0.265 250 P C 0.479 177.763 177.300 -0.028 0.000 1.193 250 P CA -0.083 62.999 63.100 -0.029 0.000 0.765 250 P CB 0.480 32.169 31.700 -0.019 0.000 0.823 251 L N 3.510 124.706 121.223 -0.044 0.000 2.156 251 L HA -0.079 4.251 4.340 -0.018 0.000 0.208 251 L C 0.922 177.789 176.870 -0.004 0.000 1.095 251 L CA 1.600 56.411 54.840 -0.048 0.000 0.770 251 L CB -0.631 41.382 42.059 -0.077 0.000 0.914 251 L HN 0.318 nan 8.230 nan 0.000 0.439 252 K N -0.686 119.712 120.400 -0.003 0.000 1.898 252 K HA -0.314 3.995 4.320 -0.018 0.000 0.256 252 K C 0.360 176.970 176.600 0.017 0.000 1.652 252 K CA 1.685 57.978 56.287 0.011 0.000 0.589 252 K CB -1.705 30.810 32.500 0.024 0.000 0.785 252 K HN 0.303 nan 8.250 nan 0.000 0.824 253 N N 2.500 121.217 118.700 0.029 0.000 3.111 253 N HA 0.088 4.817 4.740 -0.018 0.000 0.302 253 N C -0.403 175.136 175.510 0.049 0.000 1.317 253 N CA 0.311 53.380 53.050 0.033 0.000 1.151 253 N CB 0.024 38.531 38.487 0.033 0.000 1.456 253 N HN 0.146 nan 8.380 nan 0.000 0.547 254 R N 0.055 120.585 120.500 0.050 0.000 2.750 254 R HA 0.401 4.731 4.340 -0.018 0.000 0.281 254 R C -0.585 175.751 176.300 0.060 0.000 0.972 254 R CA -0.804 55.343 56.100 0.078 0.000 0.912 254 R CB 1.817 32.191 30.300 0.122 0.000 1.187 254 R HN 0.164 nan 8.270 nan 0.000 0.464 255 Q N 2.129 121.980 119.800 0.085 0.000 2.333 255 Q HA 0.375 4.705 4.340 -0.018 0.000 0.267 255 Q C -0.769 175.298 176.000 0.112 0.000 1.012 255 Q CA -0.952 54.894 55.803 0.071 0.000 0.824 255 Q CB 2.565 31.341 28.738 0.064 0.000 1.290 255 Q HN 0.350 nan 8.270 nan 0.000 0.449 256 I N 2.388 123.005 120.570 0.078 0.000 2.331 256 I HA 0.203 4.363 4.170 -0.018 0.000 0.292 256 I C 0.160 176.366 176.117 0.148 0.000 0.998 256 I CA 0.009 61.388 61.300 0.132 0.000 1.267 256 I CB 0.741 38.748 38.000 0.012 0.000 1.386 256 I HN 0.217 nan 8.210 nan 0.000 0.476 257 K N 4.785 125.311 120.400 0.210 0.000 2.156 257 K HA 0.870 5.179 4.320 -0.018 0.000 0.254 257 K C -0.668 176.059 176.600 0.213 0.000 0.950 257 K CA -0.829 55.552 56.287 0.157 0.000 0.849 257 K CB 1.934 34.501 32.500 0.110 0.000 1.100 257 K HN 0.658 nan 8.250 nan 0.000 0.434 258 A N 0.718 123.590 122.820 0.087 0.000 2.337 258 A HA 0.300 4.609 4.320 -0.018 0.000 0.329 258 A C 0.596 178.042 177.584 -0.230 0.000 1.146 258 A CA -0.654 51.324 52.037 -0.099 0.000 0.800 258 A CB 1.051 19.855 19.000 -0.327 0.000 1.220 258 A HN 0.769 nan 8.150 nan 0.000 0.472 259 S N 0.570 116.028 115.700 -0.405 0.000 2.593 259 S HA 0.357 4.816 4.470 -0.018 0.000 0.217 259 S C 0.141 174.785 174.600 0.072 0.000 0.966 259 S CA 0.273 58.264 58.200 -0.348 0.000 0.914 259 S CB -0.812 61.797 63.200 -0.985 0.000 0.776 259 S HN 1.178 nan 8.310 nan 0.000 0.523 260 F N 0.235 120.168 119.950 -0.028 0.000 2.675 260 F HA 0.898 5.414 4.527 -0.018 0.000 0.324 260 F C -0.822 174.858 175.800 -0.200 0.000 1.106 260 F CA -1.416 56.523 58.000 -0.101 0.000 0.970 260 F CB 1.083 39.960 39.000 -0.204 0.000 1.385 260 F HN 0.102 nan 8.300 nan 0.000 0.489 261 K N 0.000 120.208 120.400 -0.320 0.000 2.780 261 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 261 K CA 0.000 56.054 56.287 -0.388 0.000 0.838 261 K CB 0.000 32.027 32.500 -0.788 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543