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 1g4j_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDVG 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 0.000 175.376 175.328 0.079 0.000 0.993 3 H CA 0.000 56.069 56.048 0.034 0.000 1.023 3 H CB 0.000 29.774 29.762 0.020 0.000 1.292 4 H N 2.149 121.312 119.070 0.155 0.000 2.929 4 H HA -0.064 4.460 4.556 -0.054 0.000 0.358 4 H C -0.189 175.167 175.328 0.048 0.000 1.111 4 H CA 0.594 56.675 56.048 0.056 0.000 1.409 4 H CB 0.458 30.168 29.762 -0.087 0.000 1.373 4 H HN 0.489 nan 8.280 nan 0.000 0.610 5 W N 3.229 124.334 121.300 -0.324 0.000 2.112 5 W HA 0.455 5.092 4.660 -0.038 0.000 0.349 5 W C -0.541 175.965 176.519 -0.021 0.000 1.289 5 W CA -0.139 57.097 57.345 -0.181 0.000 1.256 5 W CB -0.157 28.990 29.460 -0.522 0.000 1.148 5 W HN 0.674 nan 8.180 nan 0.000 0.590 6 G N 0.754 109.687 108.800 0.222 0.000 2.677 6 G HA2 0.393 4.305 3.960 -0.080 0.000 0.283 6 G HA3 0.393 4.305 3.960 -0.080 0.000 0.283 6 G C -1.835 173.025 174.900 -0.066 0.000 1.221 6 G CA -0.709 44.349 45.100 -0.070 0.000 0.851 6 G HN 0.451 nan 8.290 nan 0.000 0.504 7 Y N 0.667 120.976 120.300 0.015 0.000 2.641 7 Y HA 0.454 4.948 4.550 -0.093 0.000 0.248 7 Y C 1.527 177.378 175.900 -0.083 0.000 1.170 7 Y CA -0.189 57.913 58.100 0.002 0.000 1.201 7 Y CB 1.018 39.472 38.460 -0.011 0.000 1.232 7 Y HN 0.657 nan 8.280 nan 0.000 0.537 8 G N -0.045 108.764 108.800 0.015 0.000 2.557 8 G HA2 0.117 4.029 3.960 -0.080 0.000 0.292 8 G HA3 0.117 4.029 3.960 -0.080 0.000 0.292 8 G C 0.931 175.830 174.900 -0.002 0.000 1.237 8 G CA -0.351 44.756 45.100 0.011 0.000 0.978 8 G HN -0.065 nan 8.290 nan 0.000 0.498 9 K N -0.612 119.776 120.400 -0.019 0.000 2.074 9 K HA -0.136 4.136 4.320 -0.080 0.000 0.209 9 K C 1.993 178.437 176.600 -0.261 0.000 1.048 9 K CA 1.613 57.819 56.287 -0.134 0.000 0.926 9 K CB -0.251 32.133 32.500 -0.193 0.000 0.713 9 K HN 0.636 nan 8.250 nan 0.000 0.444 10 H N -0.609 118.417 119.070 -0.072 0.000 2.553 10 H HA 0.042 4.549 4.556 -0.082 0.000 0.265 10 H C 0.663 175.657 175.328 -0.557 0.000 0.964 10 H CA 0.777 56.649 56.048 -0.292 0.000 1.156 10 H CB 0.245 29.910 29.762 -0.161 0.000 1.411 10 H HN 0.310 nan 8.280 nan 0.000 0.558 11 N N -0.622 117.982 118.700 -0.161 0.000 2.232 11 N HA 0.101 4.793 4.740 -0.080 0.000 0.240 11 N C 0.626 176.262 175.510 0.209 0.000 1.307 11 N CA 0.184 53.230 53.050 -0.007 0.000 0.859 11 N CB -0.087 38.446 38.487 0.077 0.000 1.260 11 N HN 0.148 nan 8.380 nan 0.000 0.501 12 G N 1.397 110.268 108.800 0.118 0.000 2.570 12 G HA2 0.289 4.201 3.960 -0.080 0.000 0.276 12 G HA3 0.289 4.201 3.960 -0.080 0.000 0.276 12 G C -1.482 173.096 174.900 -0.536 0.000 1.346 12 G CA -1.078 43.997 45.100 -0.043 0.000 1.034 12 G HN -0.077 nan 8.290 nan 0.000 0.512 13 P HA -0.158 nan 4.420 nan 0.000 0.217 13 P C 1.755 178.574 177.300 -0.803 0.000 1.151 13 P CA 1.671 63.720 63.100 -1.752 0.000 0.849 13 P CB 0.171 31.186 31.700 -1.141 0.000 0.787 14 E N -1.641 118.302 120.200 -0.428 0.000 2.418 14 E HA -0.190 4.113 4.350 -0.080 0.000 0.197 14 E C 1.345 177.864 176.600 -0.135 0.000 1.026 14 E CA 1.289 57.540 56.400 -0.249 0.000 0.862 14 E CB -1.154 28.384 29.700 -0.270 0.000 0.799 14 E HN 0.494 nan 8.360 nan 0.000 0.518 15 H N -1.287 117.755 119.070 -0.048 0.000 2.595 15 H HA 0.052 4.562 4.556 -0.078 0.000 0.265 15 H C 1.141 176.544 175.328 0.125 0.000 0.953 15 H CA 0.179 56.252 56.048 0.040 0.000 1.197 15 H CB 0.020 29.819 29.762 0.062 0.000 1.438 15 H HN 0.172 nan 8.280 nan 0.000 0.531 16 W N 2.019 123.397 121.300 0.129 0.000 2.308 16 W HA -0.195 4.418 4.660 -0.079 0.000 0.301 16 W C 2.473 179.054 176.519 0.104 0.000 1.220 16 W CA 1.563 58.977 57.345 0.115 0.000 1.240 16 W CB -1.348 28.130 29.460 0.030 0.000 1.142 16 W HN 0.587 nan 8.180 nan 0.000 0.521 17 H N -0.825 118.410 119.070 0.275 0.000 2.457 17 H HA -0.055 4.454 4.556 -0.079 0.000 0.297 17 H C 1.844 177.225 175.328 0.089 0.000 1.092 17 H CA 1.909 58.050 56.048 0.156 0.000 1.309 17 H CB -0.703 29.105 29.762 0.077 0.000 1.382 17 H HN 0.052 nan 8.280 nan 0.000 0.535 18 K N 0.052 120.133 120.400 -0.532 0.000 2.097 18 K HA -0.111 4.161 4.320 -0.080 0.000 0.206 18 K C 1.179 177.649 176.600 -0.216 0.000 1.049 18 K CA 1.579 57.653 56.287 -0.355 0.000 0.933 18 K CB 0.148 32.462 32.500 -0.309 0.000 0.717 18 K HN 0.503 nan 8.250 nan 0.000 0.442 19 D N -1.062 119.183 120.400 -0.259 0.000 2.388 19 D HA 0.047 4.639 4.640 -0.080 0.000 0.208 19 D C -0.409 175.351 176.300 -0.901 0.000 1.035 19 D CA 0.523 54.186 54.000 -0.561 0.000 0.875 19 D CB 0.577 40.955 40.800 -0.704 0.000 0.984 19 D HN 0.024 nan 8.370 nan 0.000 0.508 20 F N 0.366 120.289 119.950 -0.045 0.000 2.564 20 F HA 0.311 4.789 4.527 -0.081 0.000 0.361 20 F C -1.916 173.894 175.800 0.018 0.000 1.161 20 F CA -2.033 55.938 58.000 -0.048 0.000 1.198 20 F CB 1.767 40.691 39.000 -0.125 0.000 1.424 20 F HN -0.256 nan 8.300 nan 0.000 0.517 21 P HA -0.231 nan 4.420 nan 0.000 0.217 21 P C 2.004 179.375 177.300 0.119 0.000 1.148 21 P CA 1.158 64.321 63.100 0.105 0.000 0.834 21 P CB 0.323 32.053 31.700 0.051 0.000 0.783 22 I N -0.550 120.092 120.570 0.121 0.000 2.850 22 I HA -0.186 3.936 4.170 -0.080 0.000 0.266 22 I C 1.886 178.068 176.117 0.108 0.000 1.257 22 I CA 0.593 61.951 61.300 0.097 0.000 1.465 22 I CB -0.948 37.101 38.000 0.081 0.000 1.091 22 I HN -0.147 nan 8.210 nan 0.000 0.467 23 A N -0.104 122.809 122.820 0.155 0.000 1.978 23 A HA -0.217 4.055 4.320 -0.080 0.000 0.220 23 A C 2.046 179.694 177.584 0.105 0.000 1.170 23 A CA 1.545 53.681 52.037 0.165 0.000 0.636 23 A CB -0.496 18.663 19.000 0.265 0.000 0.810 23 A HN 0.500 nan 8.150 nan 0.000 0.448 24 K N 0.153 120.603 120.400 0.084 0.000 2.577 24 K HA 0.242 4.514 4.320 -0.080 0.000 0.210 24 K C 0.874 177.496 176.600 0.036 0.000 1.048 24 K CA 0.043 56.351 56.287 0.034 0.000 1.188 24 K CB 0.346 32.849 32.500 0.005 0.000 0.910 24 K HN 0.407 nan 8.250 nan 0.000 0.483 25 G N 0.838 109.670 108.800 0.053 0.000 2.570 25 G HA2 -0.036 3.876 3.960 -0.080 0.000 0.276 25 G HA3 -0.036 3.876 3.960 -0.080 0.000 0.276 25 G C 0.571 175.499 174.900 0.047 0.000 1.346 25 G CA -0.346 44.784 45.100 0.050 0.000 1.034 25 G HN 0.105 nan 8.290 nan 0.000 0.512 26 E N -0.508 119.722 120.200 0.050 0.000 2.318 26 E HA -0.023 4.279 4.350 -0.080 0.000 0.193 26 E C 1.325 177.969 176.600 0.074 0.000 0.998 26 E CA 0.436 56.867 56.400 0.052 0.000 0.859 26 E CB 0.267 29.995 29.700 0.047 0.000 0.812 26 E HN 0.640 nan 8.360 nan 0.000 0.492 27 R N 0.814 121.369 120.500 0.093 0.000 2.782 27 R HA 0.290 4.582 4.340 -0.080 0.000 0.293 27 R C -0.079 176.319 176.300 0.163 0.000 1.333 27 R CA -0.393 55.790 56.100 0.138 0.000 1.479 27 R CB 0.423 30.808 30.300 0.143 0.000 1.306 27 R HN -0.221 nan 8.270 nan 0.000 0.654 28 Q N 0.874 120.754 119.800 0.134 0.000 2.260 28 Q HA 0.401 4.693 4.340 -0.080 0.000 0.242 28 Q C -0.423 175.666 176.000 0.148 0.000 0.932 28 Q CA -0.156 55.725 55.803 0.131 0.000 0.891 28 Q CB 2.138 30.928 28.738 0.086 0.000 1.222 28 Q HN 0.347 nan 8.270 nan 0.000 0.453 29 S N 1.902 117.684 115.700 0.136 0.000 2.634 29 S HA 0.668 5.090 4.470 -0.080 0.000 0.296 29 S C -2.365 172.198 174.600 -0.062 0.000 1.104 29 S CA -1.128 57.092 58.200 0.032 0.000 0.920 29 S CB 2.112 65.327 63.200 0.026 0.000 1.111 29 S HN 0.453 nan 8.310 nan 0.000 0.493 30 P HA 0.513 nan 4.420 nan 0.000 0.282 30 P C -0.991 176.103 177.300 -0.343 0.000 1.287 30 P CA -0.433 62.290 63.100 -0.629 0.000 0.792 30 P CB 0.680 31.820 31.700 -0.934 0.000 1.163 31 V N -4.076 115.627 119.914 -0.352 0.000 3.160 31 V HA 0.575 4.647 4.120 -0.080 0.000 0.310 31 V C -0.872 175.130 176.094 -0.153 0.000 1.181 31 V CA -1.080 61.077 62.300 -0.239 0.000 1.047 31 V CB 1.503 33.093 31.823 -0.388 0.000 1.068 31 V HN 0.442 nan 8.190 nan 0.000 0.441 32 D N 0.774 121.087 120.400 -0.146 0.000 2.264 32 D HA 0.450 5.042 4.640 -0.080 0.000 0.250 32 D C -0.402 175.787 176.300 -0.186 0.000 1.113 32 D CA -0.230 53.698 54.000 -0.120 0.000 0.871 32 D CB 1.040 41.778 40.800 -0.102 0.000 1.167 32 D HN 0.662 nan 8.370 nan 0.000 0.447 33 I N 3.245 123.680 120.570 -0.226 0.000 2.291 33 I HA 0.141 4.263 4.170 -0.080 0.000 0.290 33 I C -0.155 175.756 176.117 -0.342 0.000 1.050 33 I CA -0.563 60.502 61.300 -0.392 0.000 1.245 33 I CB 0.989 38.570 38.000 -0.700 0.000 1.405 33 I HN 0.409 nan 8.210 nan 0.000 0.478 34 D N 4.476 124.730 120.400 -0.244 0.000 2.393 34 D HA 0.053 4.646 4.640 -0.080 0.000 0.232 34 D C 1.571 177.779 176.300 -0.155 0.000 1.192 34 D CA -0.226 53.687 54.000 -0.146 0.000 0.882 34 D CB 1.027 41.784 40.800 -0.072 0.000 1.038 34 D HN 0.647 nan 8.370 nan 0.000 0.499 35 T N 1.076 115.523 114.554 -0.178 0.000 2.849 35 T HA -0.233 4.070 4.350 -0.080 0.000 0.270 35 T C 1.376 175.975 174.700 -0.168 0.000 1.066 35 T CA 1.030 63.050 62.100 -0.133 0.000 1.130 35 T CB -0.235 68.575 68.868 -0.097 0.000 0.864 35 T HN 0.498 nan 8.240 nan 0.000 0.481 36 H N 1.211 120.299 119.070 0.030 0.000 2.548 36 H HA 0.184 4.693 4.556 -0.080 0.000 0.265 36 H C 1.998 177.334 175.328 0.013 0.000 0.969 36 H CA 1.452 57.516 56.048 0.026 0.000 1.155 36 H CB 0.155 29.926 29.762 0.016 0.000 1.394 36 H HN 0.716 nan 8.280 nan 0.000 0.570 37 T N -3.023 111.576 114.554 0.074 0.000 3.043 37 T HA 0.442 4.745 4.350 -0.080 0.000 0.272 37 T C 0.982 175.696 174.700 0.023 0.000 0.990 37 T CA -0.090 62.036 62.100 0.044 0.000 0.897 37 T CB 0.281 69.163 68.868 0.024 0.000 1.111 37 T HN 0.228 nan 8.240 nan 0.000 0.529 38 A N 1.801 124.631 122.820 0.016 0.000 2.450 38 A HA 0.504 4.776 4.320 -0.080 0.000 0.255 38 A C 0.254 177.870 177.584 0.053 0.000 1.096 38 A CA -0.398 51.661 52.037 0.036 0.000 0.778 38 A CB 0.202 19.246 19.000 0.073 0.000 1.031 38 A HN 0.433 nan 8.150 nan 0.000 0.494 39 K N 2.417 122.848 120.400 0.051 0.000 2.227 39 K HA 0.242 4.514 4.320 -0.080 0.000 0.280 39 K C -0.996 175.622 176.600 0.029 0.000 1.041 39 K CA -0.447 55.866 56.287 0.043 0.000 0.905 39 K CB 0.432 32.949 32.500 0.029 0.000 1.068 39 K HN 0.684 nan 8.250 nan 0.000 0.470 40 Y N 3.827 124.070 120.300 -0.095 0.000 2.544 40 Y HA 0.024 4.526 4.550 -0.080 0.000 0.330 40 Y C -0.495 175.353 175.900 -0.087 0.000 1.136 40 Y CA 0.052 58.063 58.100 -0.148 0.000 1.417 40 Y CB 0.555 38.925 38.460 -0.150 0.000 1.229 40 Y HN 0.526 nan 8.280 nan 0.000 0.532 41 D N 9.247 129.244 120.400 -0.672 0.000 2.461 41 D HA 0.243 4.835 4.640 -0.080 0.000 0.240 41 D C -2.029 173.806 176.300 -0.774 0.000 1.094 41 D CA -2.297 51.382 54.000 -0.535 0.000 0.868 41 D CB 1.710 42.363 40.800 -0.245 0.000 1.062 41 D HN 0.401 nan 8.370 nan 0.000 0.530 42 P HA -0.096 nan 4.420 nan 0.000 0.230 42 P C 0.881 178.051 177.300 -0.217 0.000 1.158 42 P CA 0.511 63.317 63.100 -0.490 0.000 0.769 42 P CB 0.263 31.841 31.700 -0.202 0.000 0.807 43 S N -1.329 114.261 115.700 -0.183 0.000 2.558 43 S HA 0.082 4.505 4.470 -0.080 0.000 0.217 43 S C 0.926 175.485 174.600 -0.067 0.000 0.975 43 S CA -0.338 57.807 58.200 -0.092 0.000 0.912 43 S CB -0.952 62.208 63.200 -0.066 0.000 0.776 43 S HN 0.048 nan 8.310 nan 0.000 0.526 44 L N 2.491 123.655 121.223 -0.098 0.000 2.462 44 L HA 0.236 4.529 4.340 -0.080 0.000 0.272 44 L C 0.433 177.315 176.870 0.020 0.000 1.166 44 L CA -0.073 54.756 54.840 -0.018 0.000 0.880 44 L CB 0.530 42.566 42.059 -0.039 0.000 1.142 44 L HN 0.171 nan 8.230 nan 0.000 0.473 45 K N 4.514 124.950 120.400 0.059 0.000 2.126 45 K HA 0.340 4.612 4.320 -0.080 0.000 0.257 45 K C -2.272 174.394 176.600 0.111 0.000 1.007 45 K CA -1.605 54.715 56.287 0.054 0.000 0.928 45 K CB 0.493 33.008 32.500 0.024 0.000 1.013 45 K HN 0.272 nan 8.250 nan 0.000 0.473 46 P HA 0.035 nan 4.420 nan 0.000 0.271 46 P C -0.552 176.777 177.300 0.049 0.000 1.218 46 P CA -0.115 63.045 63.100 0.101 0.000 0.780 46 P CB 0.494 32.220 31.700 0.042 0.000 0.901 47 L N 1.367 122.610 121.223 0.034 0.000 2.439 47 L HA 0.198 4.490 4.340 -0.080 0.000 0.269 47 L C 0.791 177.590 176.870 -0.117 0.000 1.179 47 L CA 0.464 55.231 54.840 -0.122 0.000 0.828 47 L CB 0.528 42.466 42.059 -0.202 0.000 1.106 47 L HN 0.361 nan 8.230 nan 0.000 0.467 48 S N 2.227 117.833 115.700 -0.156 0.000 2.718 48 S HA 0.452 4.875 4.470 -0.080 0.000 0.294 48 S C -0.766 173.706 174.600 -0.213 0.000 1.157 48 S CA -0.627 57.485 58.200 -0.146 0.000 1.121 48 S CB 0.753 63.889 63.200 -0.105 0.000 1.015 48 S HN 0.264 nan 8.310 nan 0.000 0.479 49 V N 4.873 124.625 119.914 -0.271 0.000 2.333 49 V HA 0.466 4.538 4.120 -0.080 0.000 0.274 49 V C -0.065 175.800 176.094 -0.383 0.000 1.028 49 V CA -0.534 61.492 62.300 -0.457 0.000 0.851 49 V CB 1.345 32.806 31.823 -0.603 0.000 1.000 49 V HN 0.838 nan 8.190 nan 0.000 0.456 50 S N 5.141 120.676 115.700 -0.275 0.000 2.516 50 S HA 0.454 4.876 4.470 -0.080 0.000 0.268 50 S C -0.314 174.353 174.600 0.113 0.000 1.251 50 S CA -0.386 57.763 58.200 -0.086 0.000 1.153 50 S CB 0.172 63.352 63.200 -0.033 0.000 1.009 50 S HN 0.654 nan 8.310 nan 0.000 0.479 51 Y N 1.676 121.960 120.300 -0.027 0.000 2.584 51 Y HA 0.123 4.627 4.550 -0.077 0.000 0.254 51 Y C 1.793 177.690 175.900 -0.005 0.000 1.177 51 Y CA -1.493 56.593 58.100 -0.023 0.000 1.216 51 Y CB -0.257 38.183 38.460 -0.033 0.000 1.172 51 Y HN 0.581 nan 8.280 nan 0.000 0.529 52 D N -0.683 119.799 120.400 0.137 0.000 2.218 52 D HA -0.165 4.428 4.640 -0.080 0.000 0.204 52 D C 0.813 177.158 176.300 0.074 0.000 0.976 52 D CA 1.067 55.116 54.000 0.081 0.000 0.853 52 D CB 0.127 40.952 40.800 0.043 0.000 0.939 52 D HN 0.232 nan 8.370 nan 0.000 0.481 53 Q N 0.276 120.126 119.800 0.083 0.000 2.188 53 Q HA 0.362 4.654 4.340 -0.080 0.000 0.212 53 Q C 0.155 176.211 176.000 0.093 0.000 0.846 53 Q CA -0.260 55.587 55.803 0.072 0.000 0.989 53 Q CB 0.845 29.616 28.738 0.056 0.000 1.114 53 Q HN 0.337 nan 8.270 nan 0.000 0.488 54 A N 1.067 123.954 122.820 0.111 0.000 2.540 54 A HA 0.259 4.531 4.320 -0.080 0.000 0.239 54 A C 0.052 177.781 177.584 0.241 0.000 1.061 54 A CA 0.521 52.653 52.037 0.158 0.000 0.758 54 A CB 0.230 19.283 19.000 0.089 0.000 0.991 54 A HN 0.085 nan 8.150 nan 0.000 0.502 55 T N 2.630 117.374 114.554 0.317 0.000 2.912 55 T HA 0.441 4.744 4.350 -0.080 0.000 0.326 55 T C 0.219 175.013 174.700 0.156 0.000 1.080 55 T CA -0.100 62.120 62.100 0.201 0.000 1.000 55 T CB 0.494 69.438 68.868 0.127 0.000 1.008 55 T HN 0.917 nan 8.240 nan 0.000 0.473 56 S N 3.217 118.880 115.700 -0.061 0.000 2.601 56 S HA 0.573 4.996 4.470 -0.080 0.000 0.271 56 S C 0.781 175.244 174.600 -0.229 0.000 1.305 56 S CA -0.818 57.052 58.200 -0.549 0.000 1.022 56 S CB 0.963 63.873 63.200 -0.483 0.000 0.940 56 S HN 0.587 nan 8.310 nan 0.000 0.525 57 L N 0.179 121.270 121.223 -0.220 0.000 2.678 57 L HA 0.494 4.786 4.340 -0.080 0.000 0.211 57 L C 1.086 177.940 176.870 -0.027 0.000 1.043 57 L CA -0.084 54.708 54.840 -0.080 0.000 0.881 57 L CB 0.190 42.222 42.059 -0.046 0.000 1.361 57 L HN 0.674 nan 8.230 nan 0.000 0.484 58 R N 0.081 120.554 120.500 -0.046 0.000 2.739 58 R HA 0.592 4.885 4.340 -0.080 0.000 0.271 58 R C -1.987 174.264 176.300 -0.082 0.000 1.010 58 R CA -0.581 55.510 56.100 -0.014 0.000 0.897 58 R CB 2.978 33.260 30.300 -0.029 0.000 1.236 58 R HN 0.003 nan 8.270 nan 0.000 0.466 59 I N 3.748 124.248 120.570 -0.117 0.000 2.465 59 I HA 0.481 4.604 4.170 -0.080 0.000 0.291 59 I C -1.792 174.245 176.117 -0.133 0.000 1.014 59 I CA -1.059 60.096 61.300 -0.242 0.000 1.093 59 I CB 1.704 39.371 38.000 -0.556 0.000 1.267 59 I HN 0.590 nan 8.210 nan 0.000 0.431 60 L N 7.860 129.039 121.223 -0.073 0.000 2.431 60 L HA 0.552 4.844 4.340 -0.080 0.000 0.266 60 L C -1.398 175.492 176.870 0.033 0.000 0.978 60 L CA -0.316 54.507 54.840 -0.027 0.000 0.822 60 L CB 1.834 43.883 42.059 -0.016 0.000 1.310 60 L HN 0.613 nan 8.230 nan 0.000 0.409 61 N N 2.624 121.334 118.700 0.017 0.000 2.439 61 N HA 0.184 4.877 4.740 -0.080 0.000 0.249 61 N C -0.260 175.264 175.510 0.023 0.000 1.003 61 N CA -0.236 52.847 53.050 0.054 0.000 0.942 61 N CB 0.681 39.177 38.487 0.015 0.000 1.115 61 N HN 0.788 nan 8.380 nan 0.000 0.505 62 N N 3.043 121.770 118.700 0.044 0.000 2.268 62 N HA 0.160 4.852 4.740 -0.080 0.000 0.204 62 N C 1.039 176.465 175.510 -0.140 0.000 1.124 62 N CA 0.294 53.346 53.050 0.004 0.000 0.838 62 N CB 0.061 38.601 38.487 0.088 0.000 0.994 62 N HN 0.643 nan 8.380 nan 0.000 0.489 63 G N -0.373 108.342 108.800 -0.142 0.000 2.225 63 G HA2 -0.342 3.570 3.960 -0.080 0.000 0.254 63 G HA3 -0.342 3.570 3.960 -0.080 0.000 0.254 63 G C 0.642 175.354 174.900 -0.314 0.000 0.988 63 G CA 0.637 45.562 45.100 -0.292 0.000 0.625 63 G HN 0.615 nan 8.290 nan 0.000 0.527 64 H N -0.279 118.904 119.070 0.188 0.000 2.926 64 H HA 0.693 5.236 4.556 -0.021 0.000 0.249 64 H C 1.169 176.656 175.328 0.264 0.000 0.963 64 H CA 1.045 57.285 56.048 0.319 0.000 1.158 64 H CB 0.882 30.797 29.762 0.255 0.000 1.445 64 H HN 1.043 nan 8.280 nan 0.000 0.452 65 A N 0.432 123.400 122.820 0.247 0.000 2.573 65 A HA 0.488 4.760 4.320 -0.080 0.000 0.310 65 A C -1.848 175.882 177.584 0.243 0.000 1.142 65 A CA -0.780 51.359 52.037 0.170 0.000 0.620 65 A CB 0.248 19.256 19.000 0.014 0.000 1.382 65 A HN 0.188 nan 8.150 nan 0.000 0.545 66 F N 0.231 120.298 119.950 0.194 0.000 2.507 66 F HA 0.755 5.222 4.527 -0.100 0.000 0.325 66 F C -0.548 175.285 175.800 0.055 0.000 1.116 66 F CA -0.799 57.234 58.000 0.054 0.000 0.930 66 F CB 1.219 40.184 39.000 -0.058 0.000 1.146 66 F HN 0.492 nan 8.300 nan 0.000 0.447 67 N N 2.224 120.979 118.700 0.092 0.000 2.399 67 N HA 0.595 5.287 4.740 -0.080 0.000 0.295 67 N C -1.608 173.815 175.510 -0.145 0.000 1.048 67 N CA -1.051 51.987 53.050 -0.021 0.000 0.886 67 N CB 2.696 41.190 38.487 0.011 0.000 1.185 67 N HN 0.429 nan 8.380 nan 0.000 0.487 68 V N 2.136 121.807 119.914 -0.405 0.000 2.370 68 V HA 0.194 4.266 4.120 -0.080 0.000 0.283 68 V C -0.144 175.739 176.094 -0.351 0.000 1.023 68 V CA -0.495 61.467 62.300 -0.564 0.000 0.857 68 V CB 1.098 32.233 31.823 -1.146 0.000 0.985 68 V HN 0.661 nan 8.190 nan 0.000 0.443 69 E N 4.052 124.107 120.200 -0.241 0.000 2.242 69 E HA 0.602 4.904 4.350 -0.080 0.000 0.275 69 E C -1.384 175.089 176.600 -0.211 0.000 1.002 69 E CA -0.326 56.025 56.400 -0.081 0.000 0.841 69 E CB 1.724 31.404 29.700 -0.033 0.000 1.109 69 E HN 0.483 nan 8.360 nan 0.000 0.394 70 F N 0.571 120.537 119.950 0.026 0.000 2.561 70 F HA 0.165 4.644 4.527 -0.079 0.000 0.321 70 F C 0.166 176.004 175.800 0.064 0.000 1.065 70 F CA -1.123 56.906 58.000 0.048 0.000 0.934 70 F CB 1.375 40.394 39.000 0.033 0.000 1.215 70 F HN 0.307 nan 8.300 nan 0.000 0.471 71 D N 1.634 122.176 120.400 0.238 0.000 2.346 71 D HA 0.066 4.658 4.640 -0.080 0.000 0.260 71 D C -0.031 176.388 176.300 0.199 0.000 1.252 71 D CA -0.033 54.071 54.000 0.174 0.000 0.895 71 D CB 0.429 41.304 40.800 0.125 0.000 1.097 71 D HN 0.527 nan 8.370 nan 0.000 0.489 72 D N 1.163 121.693 120.400 0.217 0.000 2.559 72 D HA -0.040 4.552 4.640 -0.080 0.000 0.234 72 D C 0.805 177.252 176.300 0.245 0.000 1.226 72 D CA -0.218 53.927 54.000 0.243 0.000 0.830 72 D CB -0.348 40.705 40.800 0.421 0.000 1.028 72 D HN 0.210 nan 8.370 nan 0.000 0.492 73 S N -1.052 114.752 115.700 0.173 0.000 2.489 73 S HA 0.009 4.431 4.470 -0.080 0.000 0.228 73 S C 0.788 175.453 174.600 0.108 0.000 0.995 73 S CA 0.200 58.489 58.200 0.149 0.000 0.934 73 S CB -0.032 63.232 63.200 0.106 0.000 0.771 73 S HN 0.317 nan 8.310 nan 0.000 0.522 74 Q N -0.181 119.666 119.800 0.078 0.000 2.615 74 Q HA 0.341 4.633 4.340 -0.080 0.000 0.298 74 Q C -1.757 174.246 176.000 0.004 0.000 1.023 74 Q CA -0.951 54.874 55.803 0.036 0.000 0.768 74 Q CB 0.981 29.741 28.738 0.037 0.000 1.500 74 Q HN 0.029 nan 8.270 nan 0.000 0.441 75 D N 1.519 121.907 120.400 -0.018 0.000 2.767 75 D HA 0.056 4.648 4.640 -0.080 0.000 0.231 75 D C 0.266 176.566 176.300 -0.000 0.000 1.105 75 D CA 0.492 54.471 54.000 -0.035 0.000 1.024 75 D CB 0.291 41.062 40.800 -0.047 0.000 1.123 75 D HN 0.289 nan 8.370 nan 0.000 0.470 76 K N 0.160 120.572 120.400 0.020 0.000 2.099 76 K HA 0.157 4.429 4.320 -0.080 0.000 0.203 76 K C 0.767 177.403 176.600 0.061 0.000 1.047 76 K CA 0.474 56.788 56.287 0.045 0.000 0.963 76 K CB 0.555 33.095 32.500 0.067 0.000 0.759 76 K HN 0.099 nan 8.250 nan 0.000 0.451 77 A N 1.837 124.688 122.820 0.050 0.000 2.340 77 A HA 0.490 4.762 4.320 -0.080 0.000 0.297 77 A C -0.505 177.171 177.584 0.153 0.000 1.195 77 A CA -0.706 51.396 52.037 0.108 0.000 0.769 77 A CB 0.751 19.666 19.000 -0.141 0.000 1.163 77 A HN 0.029 nan 8.150 nan 0.000 0.472 78 V N 0.265 120.302 119.914 0.205 0.000 3.074 78 V HA 0.921 4.993 4.120 -0.080 0.000 0.314 78 V C -1.043 175.099 176.094 0.081 0.000 1.117 78 V CA -1.065 61.316 62.300 0.136 0.000 1.014 78 V CB 1.783 33.615 31.823 0.014 0.000 1.057 78 V HN 0.930 nan 8.190 nan 0.000 0.438 79 L N 2.005 123.215 121.223 -0.021 0.000 2.381 79 L HA 0.814 5.106 4.340 -0.080 0.000 0.274 79 L C -0.379 176.409 176.870 -0.137 0.000 0.988 79 L CA -0.020 54.688 54.840 -0.219 0.000 0.824 79 L CB 1.468 43.171 42.059 -0.594 0.000 1.263 79 L HN 0.962 nan 8.230 nan 0.000 0.410 80 K N 2.847 123.158 120.400 -0.147 0.000 2.430 80 K HA 0.877 5.149 4.320 -0.080 0.000 0.268 80 K C -0.358 176.167 176.600 -0.125 0.000 1.043 80 K CA -0.672 55.563 56.287 -0.086 0.000 0.899 80 K CB 1.791 34.257 32.500 -0.057 0.000 1.472 80 K HN 0.878 nan 8.250 nan 0.000 0.451 81 G N -0.143 108.606 108.800 -0.084 0.000 2.642 81 G HA2 0.088 4.000 3.960 -0.080 0.000 0.231 81 G HA3 0.088 4.000 3.960 -0.080 0.000 0.231 81 G C 0.438 175.272 174.900 -0.110 0.000 1.338 81 G CA 0.062 45.115 45.100 -0.079 0.000 0.883 81 G HN 1.311 nan 8.290 nan 0.000 0.570 82 G N -0.927 107.834 108.800 -0.066 0.000 2.574 82 G HA2 -0.023 3.889 3.960 -0.080 0.000 0.286 82 G HA3 -0.023 3.889 3.960 -0.080 0.000 0.286 82 G C -0.483 174.415 174.900 -0.003 0.000 1.212 82 G CA 1.534 46.601 45.100 -0.054 0.000 0.979 82 G HN 1.625 nan 8.290 nan 0.000 0.557 83 P HA 0.290 nan 4.420 nan 0.000 0.262 83 P C 0.499 177.775 177.300 -0.039 0.000 1.304 83 P CA 0.139 63.238 63.100 -0.002 0.000 0.859 83 P CB -0.010 31.706 31.700 0.027 0.000 1.310 84 L N 0.514 121.688 121.223 -0.082 0.000 2.334 84 L HA 0.422 4.714 4.340 -0.080 0.000 0.277 84 L C 0.262 177.159 176.870 0.045 0.000 1.075 84 L CA -0.485 54.332 54.840 -0.037 0.000 0.804 84 L CB 0.708 42.681 42.059 -0.144 0.000 1.174 84 L HN -0.163 nan 8.230 nan 0.000 0.438 85 D N 1.824 122.290 120.400 0.110 0.000 2.425 85 D HA 0.631 5.223 4.640 -0.080 0.000 0.240 85 D C -0.019 176.326 176.300 0.074 0.000 1.080 85 D CA 0.366 54.406 54.000 0.065 0.000 0.836 85 D CB 1.425 42.248 40.800 0.039 0.000 1.125 85 D HN 0.784 nan 8.370 nan 0.000 0.525 86 G N 1.895 110.706 108.800 0.017 0.000 2.525 86 G HA2 0.031 3.943 3.960 -0.080 0.000 0.685 86 G HA3 0.031 3.943 3.960 -0.080 0.000 0.685 86 G C -0.657 174.219 174.900 -0.041 0.000 1.290 86 G CA -0.631 44.425 45.100 -0.075 0.000 0.915 86 G HN 0.533 nan 8.290 nan 0.000 0.548 87 T N 0.827 115.281 114.554 -0.166 0.000 2.829 87 T HA 0.638 4.941 4.350 -0.080 0.000 0.282 87 T C -1.013 173.527 174.700 -0.266 0.000 0.990 87 T CA 0.077 62.104 62.100 -0.123 0.000 1.028 87 T CB 1.044 69.827 68.868 -0.142 0.000 0.951 87 T HN 0.474 nan 8.240 nan 0.000 0.460 88 Y N 1.692 121.877 120.300 -0.191 0.000 2.364 88 Y HA 0.488 4.990 4.550 -0.081 0.000 0.340 88 Y C 0.751 176.531 175.900 -0.200 0.000 0.975 88 Y CA -1.085 56.890 58.100 -0.208 0.000 1.089 88 Y CB 1.340 39.716 38.460 -0.139 0.000 1.192 88 Y HN 0.362 nan 8.280 nan 0.000 0.454 89 R N 2.499 122.806 120.500 -0.321 0.000 2.368 89 R HA 0.419 4.711 4.340 -0.080 0.000 0.302 89 R C -1.027 175.191 176.300 -0.136 0.000 1.002 89 R CA -1.168 54.754 56.100 -0.297 0.000 0.929 89 R CB 1.312 31.240 30.300 -0.620 0.000 1.073 89 R HN 0.537 nan 8.270 nan 0.000 0.464 90 L N 4.148 125.324 121.223 -0.078 0.000 2.410 90 L HA 0.108 4.400 4.340 -0.080 0.000 0.273 90 L C 0.490 177.290 176.870 -0.117 0.000 1.144 90 L CA 0.789 55.412 54.840 -0.362 0.000 0.863 90 L CB 0.490 42.188 42.059 -0.602 0.000 1.140 90 L HN 0.812 nan 8.230 nan 0.000 0.463 91 I N 2.543 123.123 120.570 0.016 0.000 3.718 91 I HA 0.182 4.304 4.170 -0.080 0.000 0.297 91 I C -0.319 175.943 176.117 0.242 0.000 1.220 91 I CA 0.062 61.501 61.300 0.233 0.000 1.381 91 I CB 0.306 38.532 38.000 0.378 0.000 1.238 91 I HN 0.902 nan 8.210 nan 0.000 0.448 92 Q N 0.522 120.424 119.800 0.169 0.000 2.633 92 Q HA 0.385 4.677 4.340 -0.080 0.000 0.289 92 Q C -1.274 174.850 176.000 0.207 0.000 0.940 92 Q CA -0.801 55.137 55.803 0.224 0.000 0.785 92 Q CB 1.406 30.239 28.738 0.160 0.000 1.467 92 Q HN 0.158 nan 8.270 nan 0.000 0.401 93 F N -0.848 119.206 119.950 0.172 0.000 2.588 93 F HA 0.927 5.410 4.527 -0.073 0.000 0.314 93 F C -0.904 174.864 175.800 -0.054 0.000 1.069 93 F CA -0.571 57.420 58.000 -0.016 0.000 0.931 93 F CB 1.935 40.890 39.000 -0.076 0.000 1.260 93 F HN 0.878 nan 8.300 nan 0.000 0.465 94 H N -0.281 118.832 119.070 0.072 0.000 2.933 94 H HA 0.643 5.154 4.556 -0.075 0.000 0.310 94 H C -2.267 172.841 175.328 -0.366 0.000 1.351 94 H CA -1.155 54.786 56.048 -0.178 0.000 1.137 94 H CB 1.718 31.400 29.762 -0.133 0.000 1.853 94 H HN 0.660 nan 8.280 nan 0.000 0.539 95 F N -0.337 119.504 119.950 -0.181 0.000 2.620 95 F HA 0.503 4.978 4.527 -0.087 0.000 0.320 95 F C 0.067 175.874 175.800 0.012 0.000 1.069 95 F CA -0.668 57.326 58.000 -0.010 0.000 0.953 95 F CB 1.921 41.004 39.000 0.138 0.000 1.322 95 F HN 0.423 nan 8.300 nan 0.000 0.479 96 H N 0.027 119.419 119.070 0.535 0.000 2.667 96 H HA 0.366 4.877 4.556 -0.074 0.000 0.353 96 H C -1.519 174.134 175.328 0.541 0.000 1.072 96 H CA -0.894 55.350 56.048 0.327 0.000 1.214 96 H CB 2.169 32.087 29.762 0.260 0.000 1.600 96 H HN 0.813 nan 8.280 nan 0.000 0.527 97 W N 1.599 123.146 121.300 0.411 0.000 3.018 97 W HA 0.697 5.298 4.660 -0.098 0.000 0.352 97 W C -0.825 175.910 176.519 0.359 0.000 1.230 97 W CA -1.307 56.246 57.345 0.348 0.000 1.162 97 W CB 0.541 30.238 29.460 0.396 0.000 1.483 97 W HN 0.692 nan 8.180 nan 0.000 0.584 98 G N -0.296 108.808 108.800 0.506 0.000 2.667 98 G HA2 0.436 4.348 3.960 -0.080 0.000 0.310 98 G HA3 0.436 4.348 3.960 -0.080 0.000 0.310 98 G C 0.155 175.297 174.900 0.405 0.000 1.259 98 G CA -0.447 44.903 45.100 0.417 0.000 1.019 98 G HN 0.908 nan 8.290 nan 0.000 0.496 99 S N -1.458 114.433 115.700 0.318 0.000 2.501 99 S HA 0.285 4.707 4.470 -0.080 0.000 0.220 99 S C 0.632 175.343 174.600 0.185 0.000 0.997 99 S CA 0.097 58.445 58.200 0.247 0.000 0.919 99 S CB -0.290 63.035 63.200 0.208 0.000 0.778 99 S HN 0.308 nan 8.310 nan 0.000 0.523 100 L N 0.764 122.090 121.223 0.172 0.000 2.376 100 L HA 0.493 4.785 4.340 -0.080 0.000 0.258 100 L C -0.076 176.850 176.870 0.094 0.000 1.013 100 L CA -0.922 53.986 54.840 0.112 0.000 0.822 100 L CB 1.560 43.675 42.059 0.093 0.000 1.388 100 L HN -0.197 nan 8.230 nan 0.000 0.413 101 D N 1.333 121.769 120.400 0.059 0.000 2.263 101 D HA -0.096 4.496 4.640 -0.080 0.000 0.208 101 D C 1.731 178.041 176.300 0.016 0.000 0.971 101 D CA 1.358 55.383 54.000 0.041 0.000 0.867 101 D CB 0.070 40.882 40.800 0.020 0.000 0.929 101 D HN 0.823 nan 8.370 nan 0.000 0.492 102 G N -0.070 108.731 108.800 0.002 0.000 2.920 102 G HA2 -0.014 3.898 3.960 -0.080 0.000 0.208 102 G HA3 -0.014 3.898 3.960 -0.080 0.000 0.208 102 G C 0.423 175.277 174.900 -0.076 0.000 1.159 102 G CA -0.009 45.067 45.100 -0.041 0.000 0.784 102 G HN 0.369 nan 8.290 nan 0.000 0.535 103 Q N -3.333 116.429 119.800 -0.062 0.000 2.534 103 Q HA 0.621 4.913 4.340 -0.080 0.000 0.290 103 Q C 0.077 175.956 176.000 -0.202 0.000 0.991 103 Q CA -0.551 55.127 55.803 -0.208 0.000 0.783 103 Q CB 1.591 30.244 28.738 -0.142 0.000 1.470 103 Q HN 0.317 nan 8.270 nan 0.000 0.406 104 G N 0.589 109.049 108.800 -0.567 0.000 3.505 104 G HA2 -0.149 3.763 3.960 -0.080 0.000 0.210 104 G HA3 -0.149 3.763 3.960 -0.080 0.000 0.210 104 G C 0.061 174.826 174.900 -0.224 0.000 1.047 104 G CA 0.084 45.005 45.100 -0.299 0.000 0.884 104 G HN 1.095 nan 8.290 nan 0.000 0.434 105 S N 0.592 116.215 115.700 -0.129 0.000 2.593 105 S HA 0.569 4.991 4.470 -0.080 0.000 0.269 105 S C 0.829 175.419 174.600 -0.017 0.000 1.334 105 S CA 0.629 58.897 58.200 0.113 0.000 1.015 105 S CB 1.986 65.403 63.200 0.362 0.000 0.912 105 S HN 0.384 nan 8.310 nan 0.000 0.541 106 E N 0.609 120.891 120.200 0.137 0.000 2.079 106 E HA 0.041 4.343 4.350 -0.080 0.000 0.191 106 E C -0.062 176.519 176.600 -0.032 0.000 0.961 106 E CA 0.465 56.898 56.400 0.054 0.000 0.823 106 E CB -0.167 29.512 29.700 -0.035 0.000 0.789 106 E HN 0.767 nan 8.360 nan 0.000 0.459 107 H N 0.636 119.805 119.070 0.166 0.000 2.615 107 H HA 0.156 4.664 4.556 -0.080 0.000 0.363 107 H C 0.009 175.492 175.328 0.257 0.000 1.148 107 H CA 0.445 56.599 56.048 0.175 0.000 1.401 107 H CB 1.008 30.904 29.762 0.224 0.000 1.461 107 H HN 0.015 nan 8.280 nan 0.000 0.588 108 T N -1.037 113.639 114.554 0.203 0.000 2.906 108 T HA 0.584 4.887 4.350 -0.080 0.000 0.295 108 T C -0.951 173.724 174.700 -0.041 0.000 1.061 108 T CA -1.023 61.092 62.100 0.025 0.000 1.000 108 T CB 1.221 70.057 68.868 -0.054 0.000 1.103 108 T HN 0.270 nan 8.240 nan 0.000 0.486 109 V N 2.427 122.263 119.914 -0.129 0.000 2.350 109 V HA 0.375 4.447 4.120 -0.080 0.000 0.285 109 V C -0.419 175.595 176.094 -0.132 0.000 1.014 109 V CA -0.584 61.619 62.300 -0.162 0.000 0.831 109 V CB 0.665 32.438 31.823 -0.084 0.000 1.000 109 V HN 1.115 nan 8.190 nan 0.000 0.433 110 D N 4.525 124.847 120.400 -0.130 0.000 2.772 110 D HA -0.172 4.420 4.640 -0.080 0.000 0.233 110 D C 1.041 177.294 176.300 -0.079 0.000 1.143 110 D CA 0.972 54.923 54.000 -0.080 0.000 0.700 110 D CB -0.486 40.288 40.800 -0.044 0.000 1.076 110 D HN 0.815 nan 8.370 nan 0.000 0.430 111 K N -2.638 117.707 120.400 -0.092 0.000 3.553 111 K HA -0.253 4.019 4.320 -0.080 0.000 0.303 111 K C 0.537 177.065 176.600 -0.120 0.000 1.327 111 K CA 1.331 57.565 56.287 -0.088 0.000 0.983 111 K CB -1.414 31.048 32.500 -0.065 0.000 1.275 111 K HN 0.586 nan 8.250 nan 0.000 0.453 112 K N 2.472 122.775 120.400 -0.161 0.000 2.339 112 K HA 0.139 4.411 4.320 -0.080 0.000 0.286 112 K C -0.413 176.006 176.600 -0.301 0.000 1.050 112 K CA 0.054 56.192 56.287 -0.249 0.000 0.956 112 K CB 0.529 32.836 32.500 -0.321 0.000 0.990 112 K HN -0.018 nan 8.250 nan 0.000 0.475 113 K N 3.466 123.690 120.400 -0.293 0.000 2.156 113 K HA 0.199 4.471 4.320 -0.080 0.000 0.271 113 K C -0.830 175.587 176.600 -0.304 0.000 0.995 113 K CA -0.602 55.533 56.287 -0.254 0.000 0.890 113 K CB 0.949 33.291 32.500 -0.262 0.000 1.073 113 K HN 0.411 nan 8.250 nan 0.000 0.454 114 Y N -0.263 119.936 120.300 -0.169 0.000 2.565 114 Y HA 0.216 4.717 4.550 -0.081 0.000 0.325 114 Y C 1.397 177.283 175.900 -0.023 0.000 1.221 114 Y CA -0.264 57.787 58.100 -0.082 0.000 1.316 114 Y CB 1.057 39.501 38.460 -0.027 0.000 1.404 114 Y HN 0.723 nan 8.280 nan 0.000 0.527 115 A N 0.584 123.542 122.820 0.231 0.000 1.969 115 A HA 0.361 4.633 4.320 -0.080 0.000 0.218 115 A C 0.736 178.463 177.584 0.238 0.000 1.169 115 A CA 1.661 53.798 52.037 0.166 0.000 0.635 115 A CB -0.559 18.518 19.000 0.128 0.000 0.810 115 A HN 0.742 nan 8.150 nan 0.000 0.445 116 A N -1.809 121.200 122.820 0.314 0.000 2.564 116 A HA 0.659 4.931 4.320 -0.080 0.000 0.291 116 A C -1.077 176.760 177.584 0.422 0.000 1.102 116 A CA -0.240 52.050 52.037 0.421 0.000 0.660 116 A CB 0.690 19.997 19.000 0.510 0.000 1.283 116 A HN 0.210 nan 8.150 nan 0.000 0.430 117 E N -0.040 120.420 120.200 0.433 0.000 2.290 117 E HA 0.510 4.812 4.350 -0.080 0.000 0.274 117 E C -1.987 174.683 176.600 0.117 0.000 0.889 117 E CA -0.644 55.915 56.400 0.266 0.000 0.760 117 E CB 1.780 31.611 29.700 0.218 0.000 1.206 117 E HN 0.759 nan 8.360 nan 0.000 0.419 118 L N 4.589 125.809 121.223 -0.004 0.000 2.289 118 L HA 0.422 4.714 4.340 -0.080 0.000 0.285 118 L C -1.461 175.301 176.870 -0.181 0.000 1.049 118 L CA -0.050 54.599 54.840 -0.318 0.000 0.804 118 L CB 0.929 42.789 42.059 -0.332 0.000 1.195 118 L HN 0.620 nan 8.230 nan 0.000 0.428 119 H N 5.550 124.442 119.070 -0.296 0.000 2.587 119 H HA 0.455 4.962 4.556 -0.081 0.000 0.325 119 H C -1.015 174.180 175.328 -0.221 0.000 1.012 119 H CA -0.819 55.117 56.048 -0.188 0.000 1.213 119 H CB 1.377 31.037 29.762 -0.170 0.000 1.431 119 H HN 0.505 nan 8.280 nan 0.000 0.492 120 L N 4.722 125.974 121.223 0.049 0.000 2.259 120 L HA 0.250 4.542 4.340 -0.080 0.000 0.288 120 L C -0.432 176.428 176.870 -0.015 0.000 1.051 120 L CA -0.708 54.147 54.840 0.025 0.000 0.824 120 L CB 0.994 43.114 42.059 0.103 0.000 1.206 120 L HN 0.373 nan 8.230 nan 0.000 0.429 121 V N 2.861 122.730 119.914 -0.076 0.000 2.432 121 V HA 0.323 4.395 4.120 -0.080 0.000 0.275 121 V C -0.393 175.608 176.094 -0.155 0.000 1.043 121 V CA -0.568 61.718 62.300 -0.022 0.000 0.925 121 V CB 0.736 32.624 31.823 0.108 0.000 0.985 121 V HN 0.617 nan 8.190 nan 0.000 0.466 122 H N 3.328 122.439 119.070 0.068 0.000 2.821 122 H HA 0.665 5.174 4.556 -0.077 0.000 0.373 122 H C -0.745 174.765 175.328 0.303 0.000 1.165 122 H CA -0.700 55.424 56.048 0.126 0.000 1.154 122 H CB 1.659 31.455 29.762 0.056 0.000 1.765 122 H HN 0.790 nan 8.280 nan 0.000 0.549 123 W N 0.994 122.476 121.300 0.302 0.000 2.761 123 W HA 0.435 5.047 4.660 -0.080 0.000 0.340 123 W C -0.785 175.781 176.519 0.078 0.000 1.072 123 W CA -0.909 56.577 57.345 0.236 0.000 1.215 123 W CB 1.011 30.544 29.460 0.121 0.000 1.420 123 W HN 0.443 nan 8.180 nan 0.000 0.519 124 N N 3.180 121.931 118.700 0.086 0.000 2.427 124 N HA -0.002 4.690 4.740 -0.080 0.000 0.269 124 N C 0.679 176.088 175.510 -0.168 0.000 1.235 124 N CA 0.596 53.318 53.050 -0.546 0.000 0.934 124 N CB 0.846 39.108 38.487 -0.375 0.000 1.121 124 N HN 0.530 nan 8.380 nan 0.000 0.480 128 Y N 1.513 121.871 120.300 0.098 0.000 2.457 128 Y HA 0.384 4.887 4.550 -0.080 0.000 0.263 128 Y C 1.874 177.844 175.900 0.116 0.000 1.164 128 Y CA 0.461 58.620 58.100 0.099 0.000 1.274 128 Y CB 0.946 39.458 38.460 0.088 0.000 1.097 128 Y HN 0.434 nan 8.280 nan 0.000 0.523 129 G N 0.762 109.749 108.800 0.311 0.000 2.990 129 G HA2 -0.366 3.546 3.960 -0.080 0.000 0.225 129 G HA3 -0.366 3.546 3.960 -0.080 0.000 0.225 129 G C -0.023 174.968 174.900 0.152 0.000 1.304 129 G CA 0.723 45.967 45.100 0.239 0.000 0.816 129 G HN 0.523 nan 8.290 nan 0.000 0.528 130 D N -1.609 118.715 120.400 -0.126 0.000 2.583 130 D HA 0.587 5.179 4.640 -0.080 0.000 0.248 130 D C 1.051 176.853 176.300 -0.830 0.000 1.209 130 D CA -0.074 53.556 54.000 -0.617 0.000 0.848 130 D CB 1.170 41.784 40.800 -0.310 0.000 1.431 130 D HN 0.523 nan 8.370 nan 0.000 0.436 131 V N 0.912 120.130 119.914 -1.161 0.000 2.392 131 V HA -0.059 4.014 4.120 -0.080 0.000 0.249 131 V C 2.471 178.349 176.094 -0.361 0.000 1.059 131 V CA 2.098 63.908 62.300 -0.815 0.000 1.051 131 V CB -1.265 30.138 31.823 -0.701 0.000 0.658 131 V HN 0.827 nan 8.190 nan 0.000 0.455 132 G N 0.315 108.940 108.800 -0.292 0.000 2.442 132 G HA2 -0.228 3.684 3.960 -0.080 0.000 0.219 132 G HA3 -0.228 3.684 3.960 -0.080 0.000 0.219 132 G C 1.655 176.468 174.900 -0.144 0.000 1.141 132 G CA 0.780 45.776 45.100 -0.173 0.000 0.763 132 G HN 0.431 nan 8.290 nan 0.000 0.554 133 K N 0.863 121.177 120.400 -0.143 0.000 2.116 133 K HA 0.196 4.468 4.320 -0.080 0.000 0.203 133 K C 2.842 179.326 176.600 -0.194 0.000 1.052 133 K CA 0.987 57.204 56.287 -0.116 0.000 0.952 133 K CB -0.812 31.669 32.500 -0.032 0.000 0.729 133 K HN 0.250 nan 8.250 nan 0.000 0.446 134 A N 1.760 124.499 122.820 -0.135 0.000 1.940 134 A HA -0.137 4.135 4.320 -0.080 0.000 0.219 134 A C 2.294 179.783 177.584 -0.158 0.000 1.176 134 A CA 1.962 53.923 52.037 -0.126 0.000 0.631 134 A CB -0.875 18.240 19.000 0.191 0.000 0.814 134 A HN 0.160 nan 8.150 nan 0.000 0.446 135 V N -2.680 117.164 119.914 -0.117 0.000 3.078 135 V HA -0.184 3.888 4.120 -0.080 0.000 0.265 135 V C 1.604 177.632 176.094 -0.110 0.000 1.122 135 V CA 1.963 64.208 62.300 -0.091 0.000 1.141 135 V CB -1.056 30.721 31.823 -0.076 0.000 0.735 135 V HN 0.636 nan 8.190 nan 0.000 0.498 136 Q N -0.005 119.700 119.800 -0.158 0.000 2.360 136 Q HA 0.195 4.488 4.340 -0.080 0.000 0.202 136 Q C 0.088 175.979 176.000 -0.180 0.000 0.915 136 Q CA 0.114 55.831 55.803 -0.143 0.000 0.943 136 Q CB 0.280 28.939 28.738 -0.131 0.000 1.064 136 Q HN 0.654 nan 8.270 nan 0.000 0.511 137 Q N 0.357 120.002 119.800 -0.259 0.000 2.306 137 Q HA 0.202 4.494 4.340 -0.080 0.000 0.265 137 Q C -1.918 174.023 176.000 -0.098 0.000 1.022 137 Q CA -2.195 53.451 55.803 -0.263 0.000 0.853 137 Q CB 1.291 29.631 28.738 -0.662 0.000 1.327 137 Q HN -0.076 nan 8.270 nan 0.000 0.449 138 P HA -0.132 nan 4.420 nan 0.000 0.222 138 P C 0.045 177.382 177.300 0.061 0.000 1.147 138 P CA 1.275 64.390 63.100 0.024 0.000 0.790 138 P CB 0.409 32.131 31.700 0.037 0.000 0.780 139 D N -1.578 118.889 120.400 0.113 0.000 2.720 139 D HA 0.152 4.744 4.640 -0.080 0.000 0.285 139 D C 1.480 177.974 176.300 0.325 0.000 1.359 139 D CA -0.546 53.574 54.000 0.200 0.000 0.818 139 D CB -0.835 40.099 40.800 0.224 0.000 1.108 139 D HN -0.004 nan 8.370 nan 0.000 0.474 140 G N 0.240 109.158 108.800 0.198 0.000 2.421 140 G HA2 0.124 4.036 3.960 -0.080 0.000 0.217 140 G HA3 0.124 4.036 3.960 -0.080 0.000 0.217 140 G C 0.652 175.769 174.900 0.361 0.000 1.143 140 G CA 0.332 45.574 45.100 0.235 0.000 0.784 140 G HN 0.290 nan 8.290 nan 0.000 0.541 141 L N -0.365 121.010 121.223 0.255 0.000 2.323 141 L HA 0.757 5.049 4.340 -0.080 0.000 0.265 141 L C -0.642 176.226 176.870 -0.004 0.000 1.012 141 L CA -1.163 53.807 54.840 0.216 0.000 0.820 141 L CB 2.440 44.530 42.059 0.052 0.000 1.334 141 L HN 0.036 nan 8.230 nan 0.000 0.427 142 A N 1.709 124.446 122.820 -0.138 0.000 2.385 142 A HA 0.724 4.996 4.320 -0.080 0.000 0.290 142 A C -1.172 176.222 177.584 -0.317 0.000 1.094 142 A CA -0.419 51.346 52.037 -0.455 0.000 0.729 142 A CB 1.530 19.993 19.000 -0.894 0.000 1.194 142 A HN 0.328 nan 8.150 nan 0.000 0.442 143 V N 3.253 122.835 119.914 -0.554 0.000 2.417 143 V HA 0.390 4.462 4.120 -0.080 0.000 0.291 143 V C -0.528 175.372 176.094 -0.324 0.000 1.024 143 V CA -0.541 61.451 62.300 -0.514 0.000 0.861 143 V CB 1.422 32.551 31.823 -1.156 0.000 0.985 143 V HN 0.799 nan 8.190 nan 0.000 0.436 144 L N 5.012 126.195 121.223 -0.066 0.000 2.260 144 L HA 0.746 5.038 4.340 -0.080 0.000 0.289 144 L C 0.641 177.576 176.870 0.107 0.000 1.057 144 L CA 0.450 55.286 54.840 -0.006 0.000 0.811 144 L CB 0.757 42.837 42.059 0.035 0.000 1.184 144 L HN 0.734 nan 8.230 nan 0.000 0.429 145 G N 6.347 115.241 108.800 0.156 0.000 2.343 145 G HA2 0.634 4.547 3.960 -0.080 0.000 0.319 145 G HA3 0.634 4.547 3.960 -0.080 0.000 0.319 145 G C -0.886 173.968 174.900 -0.077 0.000 1.126 145 G CA -0.398 44.821 45.100 0.197 0.000 0.889 145 G HN 0.564 nan 8.290 nan 0.000 0.457 146 I N 1.662 122.167 120.570 -0.107 0.000 2.499 146 I HA 0.325 4.447 4.170 -0.080 0.000 0.288 146 I C -0.821 175.211 176.117 -0.140 0.000 1.048 146 I CA -0.673 60.539 61.300 -0.146 0.000 1.062 146 I CB 2.074 40.053 38.000 -0.036 0.000 1.238 146 I HN 0.249 nan 8.210 nan 0.000 0.426 147 F N 5.852 125.769 119.950 -0.056 0.000 2.389 147 F HA 0.437 4.916 4.527 -0.080 0.000 0.337 147 F C -0.073 175.655 175.800 -0.120 0.000 1.112 147 F CA -0.438 57.445 58.000 -0.196 0.000 1.192 147 F CB 0.684 39.219 39.000 -0.776 0.000 1.185 147 F HN 0.146 nan 8.300 nan 0.000 0.552 148 L N 3.097 124.448 121.223 0.215 0.000 2.341 148 L HA 0.450 4.742 4.340 -0.080 0.000 0.278 148 L C -0.439 176.572 176.870 0.234 0.000 1.005 148 L CA -0.722 54.236 54.840 0.197 0.000 0.818 148 L CB 1.761 43.958 42.059 0.230 0.000 1.259 148 L HN 0.577 nan 8.230 nan 0.000 0.418 149 K N 2.066 122.589 120.400 0.205 0.000 2.259 149 K HA 0.770 5.042 4.320 -0.080 0.000 0.249 149 K C -1.084 175.582 176.600 0.109 0.000 0.942 149 K CA -0.900 55.524 56.287 0.228 0.000 0.816 149 K CB 2.081 34.750 32.500 0.282 0.000 1.155 149 K HN 0.164 nan 8.250 nan 0.000 0.428 150 V N 2.091 122.048 119.914 0.071 0.000 2.555 150 V HA 0.422 4.494 4.120 -0.080 0.000 0.286 150 V C 0.694 176.802 176.094 0.023 0.000 1.044 150 V CA 0.978 63.292 62.300 0.023 0.000 1.026 150 V CB 0.452 32.277 31.823 0.004 0.000 0.981 150 V HN 1.118 nan 8.190 nan 0.000 0.480 151 G N 3.625 112.432 108.800 0.011 0.000 2.825 151 G HA2 0.202 4.115 3.960 -0.080 0.000 0.100 151 G HA3 0.202 4.115 3.960 -0.080 0.000 0.100 151 G C -0.342 174.560 174.900 0.004 0.000 1.195 151 G CA -0.063 45.044 45.100 0.012 0.000 1.317 151 G HN 0.579 nan 8.290 nan 0.000 0.632 152 S N 0.799 116.505 115.700 0.010 0.000 2.592 152 S HA 0.609 5.031 4.470 -0.080 0.000 0.271 152 S C 0.648 175.251 174.600 0.005 0.000 1.326 152 S CA 0.219 58.423 58.200 0.007 0.000 1.024 152 S CB 1.342 64.549 63.200 0.012 0.000 0.921 152 S HN 1.289 nan 8.310 nan 0.000 0.527 153 A N 1.759 124.580 122.820 0.002 0.000 2.462 153 A HA 0.384 4.656 4.320 -0.080 0.000 0.243 153 A C 0.198 177.794 177.584 0.020 0.000 1.076 153 A CA -0.139 51.899 52.037 0.001 0.000 0.773 153 A CB -0.015 18.986 19.000 0.001 0.000 1.010 153 A HN 0.593 nan 8.150 nan 0.000 0.493 154 K N 3.083 123.502 120.400 0.030 0.000 2.292 154 K HA 0.456 4.728 4.320 -0.080 0.000 0.270 154 K C -2.267 174.377 176.600 0.073 0.000 1.062 154 K CA -2.145 54.176 56.287 0.057 0.000 0.916 154 K CB 1.130 33.677 32.500 0.079 0.000 1.166 154 K HN 0.292 nan 8.250 nan 0.000 0.458 155 P HA -0.154 nan 4.420 nan 0.000 0.215 155 P C 0.946 178.314 177.300 0.114 0.000 1.157 155 P CA 1.378 64.522 63.100 0.073 0.000 0.874 155 P CB 0.214 31.945 31.700 0.052 0.000 0.790 156 G N -0.658 108.216 108.800 0.123 0.000 2.479 156 G HA2 -0.226 3.686 3.960 -0.080 0.000 0.220 156 G HA3 -0.226 3.686 3.960 -0.080 0.000 0.220 156 G C 1.357 176.466 174.900 0.348 0.000 1.115 156 G CA 0.355 45.560 45.100 0.176 0.000 0.757 156 G HN 0.246 nan 8.290 nan 0.000 0.560 157 L N -0.288 121.111 121.223 0.294 0.000 2.446 157 L HA 0.270 4.562 4.340 -0.080 0.000 0.219 157 L C 2.563 179.597 176.870 0.273 0.000 1.116 157 L CA 1.101 56.144 54.840 0.338 0.000 0.844 157 L CB -0.063 42.138 42.059 0.237 0.000 0.970 157 L HN 0.188 nan 8.230 nan 0.000 0.457 158 Q N 0.220 120.144 119.800 0.207 0.000 2.135 158 Q HA -0.247 4.045 4.340 -0.080 0.000 0.204 158 Q C 2.110 178.220 176.000 0.184 0.000 0.981 158 Q CA 1.916 57.809 55.803 0.150 0.000 0.856 158 Q CB -0.071 28.730 28.738 0.105 0.000 0.902 158 Q HN 0.450 nan 8.270 nan 0.000 0.425 159 K N -1.051 119.522 120.400 0.288 0.000 2.103 159 K HA -0.118 4.154 4.320 -0.080 0.000 0.207 159 K C 1.956 178.754 176.600 0.329 0.000 1.048 159 K CA 1.419 57.903 56.287 0.328 0.000 0.930 159 K CB -0.107 32.662 32.500 0.448 0.000 0.716 159 K HN 0.081 nan 8.250 nan 0.000 0.444 160 V N 0.845 120.924 119.914 0.276 0.000 2.261 160 V HA -0.232 3.840 4.120 -0.080 0.000 0.246 160 V C 2.266 178.302 176.094 -0.097 0.000 1.047 160 V CA 1.528 63.832 62.300 0.007 0.000 1.015 160 V CB -0.374 31.515 31.823 0.109 0.000 0.642 160 V HN 0.080 nan 8.190 nan 0.000 0.446 161 V N 0.341 120.264 119.914 0.014 0.000 2.287 161 V HA -0.293 3.780 4.120 -0.080 0.000 0.248 161 V C 2.266 178.319 176.094 -0.068 0.000 1.053 161 V CA 2.319 64.601 62.300 -0.031 0.000 1.027 161 V CB -0.728 31.101 31.823 0.010 0.000 0.646 161 V HN 0.575 nan 8.190 nan 0.000 0.447 162 D N -0.639 119.755 120.400 -0.009 0.000 2.219 162 D HA -0.102 4.490 4.640 -0.080 0.000 0.205 162 D C 1.923 178.202 176.300 -0.034 0.000 0.970 162 D CA 1.085 55.080 54.000 -0.008 0.000 0.851 162 D CB -0.003 40.820 40.800 0.038 0.000 0.943 162 D HN 0.379 nan 8.370 nan 0.000 0.488 163 V N 0.724 120.604 119.914 -0.057 0.000 3.541 163 V HA -0.015 4.057 4.120 -0.080 0.000 0.267 163 V C 2.085 178.058 176.094 -0.202 0.000 1.213 163 V CA 0.331 62.577 62.300 -0.091 0.000 1.149 163 V CB -0.232 31.558 31.823 -0.055 0.000 0.822 163 V HN 0.137 nan 8.190 nan 0.000 0.462 164 L N -0.374 120.684 121.223 -0.274 0.000 2.127 164 L HA -0.175 4.117 4.340 -0.080 0.000 0.211 164 L C 2.291 179.032 176.870 -0.214 0.000 1.089 164 L CA 1.796 56.431 54.840 -0.341 0.000 0.757 164 L CB -0.764 41.054 42.059 -0.402 0.000 0.899 164 L HN 0.339 nan 8.230 nan 0.000 0.434 165 D N -0.226 120.088 120.400 -0.143 0.000 2.182 165 D HA -0.138 4.454 4.640 -0.080 0.000 0.201 165 D C 2.292 178.539 176.300 -0.088 0.000 0.986 165 D CA 1.323 55.265 54.000 -0.097 0.000 0.847 165 D CB 0.075 40.834 40.800 -0.067 0.000 0.942 165 D HN 0.238 nan 8.370 nan 0.000 0.467 166 S N 0.256 115.899 115.700 -0.095 0.000 2.453 166 S HA -0.033 4.389 4.470 -0.080 0.000 0.231 166 S C 1.646 176.194 174.600 -0.087 0.000 1.005 166 S CA 0.267 58.421 58.200 -0.077 0.000 0.949 166 S CB 0.060 63.221 63.200 -0.066 0.000 0.774 166 S HN 0.451 nan 8.310 nan 0.000 0.510 167 I N -1.368 119.129 120.570 -0.122 0.000 3.158 167 I HA 0.463 4.585 4.170 -0.080 0.000 0.344 167 I C 0.919 176.974 176.117 -0.103 0.000 1.459 167 I CA -0.494 60.739 61.300 -0.112 0.000 0.956 167 I CB 0.392 38.306 38.000 -0.144 0.000 1.793 167 I HN -0.121 nan 8.210 nan 0.000 0.522 168 K N 1.700 122.049 120.400 -0.084 0.000 2.103 168 K HA -0.061 4.211 4.320 -0.080 0.000 0.207 168 K C 0.771 177.345 176.600 -0.043 0.000 1.048 168 K CA 1.925 58.172 56.287 -0.067 0.000 0.930 168 K CB 0.085 32.554 32.500 -0.053 0.000 0.716 168 K HN 0.719 nan 8.250 nan 0.000 0.444 169 T N -1.595 112.936 114.554 -0.038 0.000 2.950 169 T HA 0.244 4.546 4.350 -0.080 0.000 0.288 169 T C -0.630 174.052 174.700 -0.031 0.000 1.035 169 T CA -1.111 60.972 62.100 -0.027 0.000 1.028 169 T CB 1.793 70.645 68.868 -0.026 0.000 1.109 169 T HN 0.066 nan 8.240 nan 0.000 0.514 170 K N 0.080 120.460 120.400 -0.033 0.000 2.511 170 K HA 0.301 4.574 4.320 -0.080 0.000 0.280 170 K C 1.400 177.965 176.600 -0.058 0.000 1.008 170 K CA 1.321 57.575 56.287 -0.055 0.000 1.050 170 K CB -0.633 31.814 32.500 -0.088 0.000 0.889 170 K HN 1.097 nan 8.250 nan 0.000 0.484 171 G N 3.152 111.919 108.800 -0.054 0.000 2.234 171 G HA2 -0.207 3.705 3.960 -0.080 0.000 0.235 171 G HA3 -0.207 3.705 3.960 -0.080 0.000 0.235 171 G C -0.285 174.592 174.900 -0.039 0.000 0.997 171 G CA -0.176 44.895 45.100 -0.048 0.000 0.623 171 G HN 0.553 nan 8.290 nan 0.000 0.514 172 K N 1.533 121.909 120.400 -0.039 0.000 2.270 172 K HA 0.564 4.836 4.320 -0.080 0.000 0.276 172 K C 0.436 177.010 176.600 -0.044 0.000 1.023 172 K CA 0.661 56.924 56.287 -0.041 0.000 0.955 172 K CB 1.491 33.963 32.500 -0.047 0.000 0.975 172 K HN 0.794 nan 8.250 nan 0.000 0.471 173 S N -0.231 115.443 115.700 -0.043 0.000 2.595 173 S HA 0.851 5.273 4.470 -0.080 0.000 0.281 173 S C -1.179 173.395 174.600 -0.043 0.000 1.117 173 S CA -0.994 57.178 58.200 -0.046 0.000 0.873 173 S CB 2.215 65.395 63.200 -0.033 0.000 1.108 173 S HN 0.628 nan 8.310 nan 0.000 0.477 174 A N 0.976 123.769 122.820 -0.045 0.000 2.515 174 A HA 0.699 4.971 4.320 -0.080 0.000 0.298 174 A C -1.347 176.251 177.584 0.023 0.000 1.059 174 A CA -0.829 51.198 52.037 -0.017 0.000 0.698 174 A CB 0.983 19.966 19.000 -0.028 0.000 1.289 174 A HN 0.798 nan 8.150 nan 0.000 0.404 175 D N 0.501 120.927 120.400 0.043 0.000 2.424 175 D HA 0.319 4.912 4.640 -0.080 0.000 0.244 175 D C -1.221 175.173 176.300 0.157 0.000 1.134 175 D CA 1.272 55.309 54.000 0.061 0.000 0.881 175 D CB 0.687 41.505 40.800 0.030 0.000 1.191 175 D HN 0.330 nan 8.370 nan 0.000 0.445 176 F N 1.956 121.860 119.950 -0.078 0.000 2.872 176 F HA 0.085 4.570 4.527 -0.069 0.000 0.363 176 F C -0.146 175.613 175.800 -0.069 0.000 1.357 176 F CA -0.549 57.402 58.000 -0.082 0.000 1.174 176 F CB 0.466 39.380 39.000 -0.143 0.000 1.860 176 F HN 0.080 nan 8.300 nan 0.000 0.615 177 T N -1.251 113.189 114.554 -0.189 0.000 2.927 177 T HA 0.368 4.670 4.350 -0.080 0.000 0.281 177 T C 0.390 174.969 174.700 -0.202 0.000 0.998 177 T CA -0.324 61.680 62.100 -0.159 0.000 1.019 177 T CB 1.299 70.121 68.868 -0.078 0.000 1.061 177 T HN 0.475 nan 8.240 nan 0.000 0.518 178 N N -1.302 117.337 118.700 -0.102 0.000 2.747 178 N HA -0.181 4.512 4.740 -0.080 0.000 0.249 178 N C -1.010 174.466 175.510 -0.057 0.000 1.107 178 N CA 0.493 53.505 53.050 -0.064 0.000 0.707 178 N CB -1.777 36.671 38.487 -0.065 0.000 1.054 178 N HN 0.646 nan 8.380 nan 0.000 0.555 179 F N 1.456 121.291 119.950 -0.191 0.000 2.404 179 F HA 0.370 4.854 4.527 -0.072 0.000 0.345 179 F C 0.201 176.085 175.800 0.139 0.000 1.110 179 F CA -1.036 56.914 58.000 -0.084 0.000 1.130 179 F CB 0.835 39.778 39.000 -0.097 0.000 1.129 179 F HN -0.046 nan 8.300 nan 0.000 0.500 180 D N 8.272 128.246 120.400 -0.710 0.000 2.373 180 D HA 0.261 4.853 4.640 -0.080 0.000 0.227 180 D C -1.801 174.178 176.300 -0.535 0.000 1.091 180 D CA -2.343 51.423 54.000 -0.390 0.000 0.840 180 D CB 1.794 42.446 40.800 -0.247 0.000 1.060 180 D HN 0.314 nan 8.370 nan 0.000 0.502 181 P HA -0.029 nan 4.420 nan 0.000 0.237 181 P C 0.984 178.340 177.300 0.094 0.000 1.178 181 P CA 0.267 63.422 63.100 0.091 0.000 0.766 181 P CB 0.469 32.191 31.700 0.037 0.000 0.876 182 R N -0.135 120.418 120.500 0.088 0.000 2.189 182 R HA 0.010 4.302 4.340 -0.080 0.000 0.223 182 R C 2.386 178.702 176.300 0.028 0.000 1.092 182 R CA 1.171 57.329 56.100 0.097 0.000 0.989 182 R CB -0.868 29.472 30.300 0.066 0.000 0.876 182 R HN 0.229 nan 8.270 nan 0.000 0.457 183 G N 0.207 108.992 108.800 -0.025 0.000 2.776 183 G HA2 -0.077 3.835 3.960 -0.080 0.000 0.209 183 G HA3 -0.077 3.835 3.960 -0.080 0.000 0.209 183 G C 1.107 176.046 174.900 0.065 0.000 1.145 183 G CA 0.102 45.202 45.100 -0.000 0.000 0.791 183 G HN 0.176 nan 8.290 nan 0.000 0.530 184 L N -0.105 121.163 121.223 0.076 0.000 2.693 184 L HA 0.395 4.687 4.340 -0.080 0.000 0.235 184 L C 0.432 177.334 176.870 0.054 0.000 1.127 184 L CA -0.196 54.697 54.840 0.089 0.000 0.914 184 L CB 0.171 42.263 42.059 0.056 0.000 1.193 184 L HN 0.046 nan 8.230 nan 0.000 0.502 185 L N 1.792 123.039 121.223 0.041 0.000 2.350 185 L HA 0.350 4.642 4.340 -0.080 0.000 0.275 185 L C -1.826 175.050 176.870 0.010 0.000 1.099 185 L CA -1.764 53.086 54.840 0.017 0.000 0.808 185 L CB 0.518 42.575 42.059 -0.003 0.000 1.149 185 L HN -0.148 nan 8.230 nan 0.000 0.442 186 P HA 0.076 nan 4.420 nan 0.000 0.277 186 P C -0.142 177.147 177.300 -0.019 0.000 1.271 186 P CA -0.510 62.588 63.100 -0.004 0.000 0.795 186 P CB 0.622 32.316 31.700 -0.010 0.000 1.101 187 E N -0.989 119.198 120.200 -0.022 0.000 2.216 187 E HA -0.017 4.285 4.350 -0.080 0.000 0.192 187 E C 0.676 177.250 176.600 -0.043 0.000 0.988 187 E CA 0.204 56.586 56.400 -0.029 0.000 0.834 187 E CB -0.120 29.565 29.700 -0.025 0.000 0.772 187 E HN 0.236 nan 8.360 nan 0.000 0.479 188 S N -0.041 115.625 115.700 -0.057 0.000 2.565 188 S HA 0.360 4.782 4.470 -0.080 0.000 0.290 188 S C 0.221 174.779 174.600 -0.070 0.000 1.150 188 S CA -0.845 57.310 58.200 -0.075 0.000 1.058 188 S CB 1.056 64.186 63.200 -0.115 0.000 1.032 188 S HN 0.318 nan 8.310 nan 0.000 0.510 189 L N 2.753 123.945 121.223 -0.051 0.000 2.965 189 L HA 0.340 4.633 4.340 -0.080 0.000 0.254 189 L C -0.245 176.665 176.870 0.068 0.000 1.220 189 L CA -0.338 54.498 54.840 -0.007 0.000 1.023 189 L CB 0.038 42.092 42.059 -0.009 0.000 1.355 189 L HN 0.533 nan 8.230 nan 0.000 0.545 190 D N 1.265 121.625 120.400 -0.066 0.000 2.443 190 D HA 0.226 4.818 4.640 -0.080 0.000 0.239 190 D C -0.438 175.806 176.300 -0.093 0.000 1.136 190 D CA 0.752 54.663 54.000 -0.148 0.000 0.879 190 D CB 0.800 41.313 40.800 -0.479 0.000 1.195 190 D HN 0.126 nan 8.370 nan 0.000 0.443 191 Y N -1.605 118.665 120.300 -0.049 0.000 2.670 191 Y HA 0.612 5.115 4.550 -0.079 0.000 0.334 191 Y C -1.464 174.447 175.900 0.018 0.000 1.185 191 Y CA -1.448 56.616 58.100 -0.060 0.000 1.053 191 Y CB 1.060 39.521 38.460 0.003 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.568 122.126 121.300 0.430 0.000 2.706 192 W HA 0.658 5.269 4.660 -0.081 0.000 0.346 192 W C -0.795 175.967 176.519 0.404 0.000 1.071 192 W CA -0.756 56.772 57.345 0.304 0.000 1.206 192 W CB 2.333 31.943 29.460 0.251 0.000 1.413 192 W HN 0.711 nan 8.180 nan 0.000 0.542 193 T N 2.112 117.011 114.554 0.576 0.000 2.933 193 T HA 0.644 4.946 4.350 -0.080 0.000 0.305 193 T C -1.775 173.176 174.700 0.419 0.000 1.092 193 T CA -0.236 62.123 62.100 0.432 0.000 1.008 193 T CB 1.342 70.412 68.868 0.335 0.000 1.102 193 T HN 0.325 nan 8.240 nan 0.000 0.469 194 Y N 1.950 122.379 120.300 0.214 0.000 2.641 194 Y HA 0.760 5.261 4.550 -0.081 0.000 0.333 194 Y C -3.279 172.746 175.900 0.208 0.000 1.174 194 Y CA -2.443 55.762 58.100 0.175 0.000 1.057 194 Y CB 0.773 39.319 38.460 0.144 0.000 1.322 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.497 nan 4.420 nan 0.000 0.287 195 P C -0.491 176.883 177.300 0.125 0.000 1.281 195 P CA 0.395 63.526 63.100 0.053 0.000 0.781 195 P CB 1.956 33.721 31.700 0.109 0.000 0.903 196 G N 1.833 110.697 108.800 0.107 0.000 3.107 196 G HA2 0.663 4.575 3.960 -0.080 0.000 0.233 196 G HA3 0.663 4.575 3.960 -0.080 0.000 0.233 196 G C -0.905 174.159 174.900 0.274 0.000 1.168 196 G CA -0.359 44.922 45.100 0.300 0.000 0.801 196 G HN 0.657 nan 8.290 nan 0.000 0.605 197 S N -1.542 114.394 115.700 0.392 0.000 2.720 197 S HA 0.709 5.131 4.470 -0.080 0.000 0.287 197 S C -0.671 174.135 174.600 0.343 0.000 1.168 197 S CA -0.774 57.581 58.200 0.258 0.000 0.832 197 S CB 0.969 64.272 63.200 0.172 0.000 1.166 197 S HN 0.610 nan 8.310 nan 0.000 0.493 198 L N 1.533 122.853 121.223 0.163 0.000 2.439 198 L HA 0.300 4.592 4.340 -0.080 0.000 0.269 198 L C 1.715 178.687 176.870 0.170 0.000 1.179 198 L CA -0.010 54.919 54.840 0.148 0.000 0.828 198 L CB 0.712 42.766 42.059 -0.008 0.000 1.106 198 L HN 1.088 nan 8.230 nan 0.000 0.467 199 T N -3.435 111.264 114.554 0.241 0.000 3.107 199 T HA 0.066 4.369 4.350 -0.080 0.000 0.249 199 T C 0.540 175.323 174.700 0.138 0.000 1.096 199 T CA 0.128 62.355 62.100 0.211 0.000 1.012 199 T CB -0.333 68.672 68.868 0.228 0.000 0.977 199 T HN 0.739 nan 8.240 nan 0.000 0.527 200 T N -1.228 113.241 114.554 -0.141 0.000 2.916 200 T HA 0.641 4.943 4.350 -0.080 0.000 0.292 200 T C -3.389 170.660 174.700 -1.086 0.000 1.055 200 T CA -2.471 59.185 62.100 -0.740 0.000 1.009 200 T CB 1.797 70.322 68.868 -0.571 0.000 1.118 200 T HN -0.239 nan 8.240 nan 0.000 0.497 201 P HA 0.136 nan 4.420 nan 0.000 0.266 201 P C -1.570 175.012 177.300 -1.196 0.000 1.193 201 P CA -1.065 60.883 63.100 -1.921 0.000 0.770 201 P CB 0.129 30.032 31.700 -2.995 0.000 0.836 202 P HA 0.008 nan 4.420 nan 0.000 0.242 202 P C 0.170 177.194 177.300 -0.461 0.000 1.197 202 P CA 0.442 63.092 63.100 -0.751 0.000 0.765 202 P CB -0.098 31.442 31.700 -0.267 0.000 0.936 203 L N -2.776 118.190 121.223 -0.428 0.000 3.717 203 L HA -0.201 4.091 4.340 -0.080 0.000 0.414 203 L C 0.286 177.115 176.870 -0.067 0.000 1.228 203 L CA 0.002 54.725 54.840 -0.195 0.000 0.918 203 L CB -2.360 39.614 42.059 -0.142 0.000 1.865 203 L HN 0.068 nan 8.230 nan 0.000 0.922 204 L N 0.668 121.847 121.223 -0.073 0.000 2.490 204 L HA 0.034 4.326 4.340 -0.080 0.000 0.274 204 L C 1.265 178.141 176.870 0.011 0.000 1.201 204 L CA 0.381 55.205 54.840 -0.027 0.000 0.869 204 L CB 0.213 42.246 42.059 -0.044 0.000 1.123 204 L HN 0.159 nan 8.230 nan 0.000 0.484 205 E N 2.620 122.835 120.200 0.026 0.000 2.110 205 E HA 0.076 4.378 4.350 -0.080 0.000 0.300 205 E C 0.118 176.737 176.600 0.032 0.000 1.278 205 E CA -0.240 56.191 56.400 0.051 0.000 1.365 205 E CB 0.036 29.772 29.700 0.060 0.000 1.283 205 E HN 0.716 nan 8.360 nan 0.000 0.490 206 C N -1.376 117.933 119.300 0.016 0.000 3.240 206 C HA 0.422 4.834 4.460 -0.080 0.000 0.271 206 C C 0.407 175.389 174.990 -0.014 0.000 1.534 206 C CA -0.721 58.297 59.018 0.000 0.000 1.796 206 C CB -1.119 26.609 27.740 -0.020 0.000 2.892 206 C HN 0.114 nan 8.230 nan 0.000 0.566 207 V N 1.721 121.608 119.914 -0.044 0.000 2.459 207 V HA 0.492 4.564 4.120 -0.080 0.000 0.295 207 V C 0.094 176.055 176.094 -0.222 0.000 1.029 207 V CA 0.313 62.499 62.300 -0.191 0.000 0.874 207 V CB 1.814 33.404 31.823 -0.388 0.000 0.985 207 V HN 0.445 nan 8.190 nan 0.000 0.438 208 T N 4.357 118.737 114.554 -0.290 0.000 2.743 208 T HA 0.333 4.635 4.350 -0.080 0.000 0.292 208 T C -0.614 173.844 174.700 -0.403 0.000 0.972 208 T CA -0.054 61.891 62.100 -0.258 0.000 0.967 208 T CB 0.196 68.931 68.868 -0.221 0.000 0.926 208 T HN 0.569 nan 8.240 nan 0.000 0.459 209 W N 3.630 124.698 121.300 -0.387 0.000 2.316 209 W HA 0.578 5.188 4.660 -0.084 0.000 0.311 209 W C -0.031 176.351 176.519 -0.228 0.000 1.217 209 W CA -0.748 56.376 57.345 -0.368 0.000 1.199 209 W CB 0.618 29.700 29.460 -0.629 0.000 1.202 209 W HN 0.449 nan 8.180 nan 0.000 0.528 210 I N 4.805 125.412 120.570 0.062 0.000 2.466 210 I HA 0.190 4.312 4.170 -0.080 0.000 0.279 210 I C -0.829 175.357 176.117 0.115 0.000 1.033 210 I CA -0.853 60.453 61.300 0.012 0.000 1.123 210 I CB 0.840 38.675 38.000 -0.276 0.000 1.237 210 I HN -0.081 nan 8.210 nan 0.000 0.460 211 V N 6.821 126.879 119.914 0.241 0.000 2.370 211 V HA 0.369 4.442 4.120 -0.080 0.000 0.279 211 V C 0.411 176.663 176.094 0.263 0.000 1.029 211 V CA -0.608 61.799 62.300 0.179 0.000 0.870 211 V CB 1.530 33.434 31.823 0.134 0.000 0.984 211 V HN 0.489 nan 8.190 nan 0.000 0.451 212 L N 4.273 125.551 121.223 0.090 0.000 2.426 212 L HA 0.265 4.557 4.340 -0.080 0.000 0.271 212 L C 1.660 178.566 176.870 0.061 0.000 1.169 212 L CA -0.045 54.827 54.840 0.053 0.000 0.836 212 L CB 0.451 42.507 42.059 -0.005 0.000 1.112 212 L HN 0.710 nan 8.230 nan 0.000 0.465 213 K N 2.159 122.435 120.400 -0.207 0.000 2.103 213 K HA -0.069 4.203 4.320 -0.080 0.000 0.204 213 K C 0.676 177.249 176.600 -0.046 0.000 1.052 213 K CA 0.876 56.954 56.287 -0.348 0.000 0.945 213 K CB 0.265 32.217 32.500 -0.914 0.000 0.722 213 K HN 0.624 nan 8.250 nan 0.000 0.443 214 E N 2.391 122.543 120.200 -0.080 0.000 2.167 214 E HA 0.168 4.470 4.350 -0.080 0.000 0.284 214 E C -2.387 174.232 176.600 0.033 0.000 1.016 214 E CA -2.675 53.710 56.400 -0.025 0.000 0.817 214 E CB 1.059 30.717 29.700 -0.070 0.000 1.080 214 E HN 0.146 nan 8.360 nan 0.000 0.397 215 P HA 0.200 nan 4.420 nan 0.000 0.278 215 P C -0.299 177.030 177.300 0.049 0.000 1.258 215 P CA -0.364 62.757 63.100 0.035 0.000 0.811 215 P CB 0.918 32.583 31.700 -0.059 0.000 1.063 216 I N -1.728 118.879 120.570 0.063 0.000 2.577 216 I HA 0.574 4.696 4.170 -0.080 0.000 0.305 216 I C 0.037 176.202 176.117 0.081 0.000 0.986 216 I CA -0.912 60.429 61.300 0.068 0.000 1.189 216 I CB 1.800 39.847 38.000 0.080 0.000 1.355 216 I HN 0.235 nan 8.210 nan 0.000 0.476 217 S N 4.314 120.054 115.700 0.066 0.000 2.525 217 S HA 0.808 5.231 4.470 -0.080 0.000 0.290 217 S C -0.273 174.352 174.600 0.042 0.000 1.152 217 S CA -0.586 57.650 58.200 0.060 0.000 1.072 217 S CB 1.669 64.898 63.200 0.049 0.000 1.027 217 S HN 0.989 nan 8.310 nan 0.000 0.500 218 V N -0.387 119.537 119.914 0.018 0.000 2.962 218 V HA 0.874 4.947 4.120 -0.080 0.000 0.313 218 V C 0.091 176.155 176.094 -0.049 0.000 1.099 218 V CA -0.747 61.537 62.300 -0.027 0.000 0.971 218 V CB 1.288 33.058 31.823 -0.088 0.000 1.028 218 V HN 1.181 nan 8.190 nan 0.000 0.430 219 S N 1.773 117.436 115.700 -0.062 0.000 2.600 219 S HA 0.248 4.670 4.470 -0.080 0.000 0.265 219 S C 1.354 175.899 174.600 -0.092 0.000 1.325 219 S CA 0.495 58.660 58.200 -0.059 0.000 1.002 219 S CB 1.200 64.372 63.200 -0.047 0.000 0.921 219 S HN 1.395 nan 8.310 nan 0.000 0.554 220 S N 0.553 116.212 115.700 -0.068 0.000 2.382 220 S HA -0.134 4.288 4.470 -0.080 0.000 0.228 220 S C 1.622 176.163 174.600 -0.099 0.000 1.027 220 S CA 1.650 59.806 58.200 -0.074 0.000 0.991 220 S CB -0.832 62.343 63.200 -0.042 0.000 0.823 220 S HN 0.789 nan 8.310 nan 0.000 0.469 221 E N 1.116 121.266 120.200 -0.085 0.000 2.110 221 E HA -0.112 4.190 4.350 -0.080 0.000 0.193 221 E C 2.337 178.856 176.600 -0.135 0.000 0.988 221 E CA 1.213 57.561 56.400 -0.087 0.000 0.804 221 E CB -0.214 29.451 29.700 -0.059 0.000 0.745 221 E HN 0.615 nan 8.360 nan 0.000 0.458 222 Q N -0.115 119.583 119.800 -0.171 0.000 2.016 222 Q HA -0.103 4.189 4.340 -0.080 0.000 0.200 222 Q C 2.346 178.045 176.000 -0.501 0.000 0.978 222 Q CA 1.437 57.082 55.803 -0.262 0.000 0.833 222 Q CB -0.267 28.332 28.738 -0.232 0.000 0.895 222 Q HN 0.229 nan 8.270 nan 0.000 0.427 223 V N 0.880 120.477 119.914 -0.528 0.000 2.626 223 V HA -0.180 3.892 4.120 -0.080 0.000 0.252 223 V C 1.916 177.768 176.094 -0.403 0.000 1.067 223 V CA 1.116 62.992 62.300 -0.707 0.000 1.081 223 V CB -0.252 31.307 31.823 -0.440 0.000 0.686 223 V HN 0.333 nan 8.190 nan 0.000 0.468 224 L N -0.288 120.798 121.223 -0.229 0.000 2.083 224 L HA -0.182 4.110 4.340 -0.080 0.000 0.209 224 L C 2.662 179.472 176.870 -0.099 0.000 1.083 224 L CA 1.896 56.668 54.840 -0.114 0.000 0.752 224 L CB -0.533 41.480 42.059 -0.076 0.000 0.899 224 L HN 0.290 nan 8.230 nan 0.000 0.433 225 K N -0.850 119.472 120.400 -0.130 0.000 2.211 225 K HA -0.123 4.149 4.320 -0.080 0.000 0.203 225 K C 2.046 178.621 176.600 -0.042 0.000 1.050 225 K CA 0.976 57.215 56.287 -0.081 0.000 0.945 225 K CB -0.114 32.336 32.500 -0.082 0.000 0.732 225 K HN 0.122 nan 8.250 nan 0.000 0.451 226 F N 1.703 121.399 119.950 -0.422 0.000 2.146 226 F HA -0.076 4.410 4.527 -0.068 0.000 0.298 226 F C 2.078 177.638 175.800 -0.399 0.000 1.096 226 F CA 1.041 58.611 58.000 -0.717 0.000 1.275 226 F CB -0.590 37.572 39.000 -1.397 0.000 1.008 226 F HN -0.060 nan 8.300 nan 0.000 0.480 227 R N 0.245 120.752 120.500 0.012 0.000 2.285 227 R HA -0.094 4.198 4.340 -0.080 0.000 0.213 227 R C 1.490 177.864 176.300 0.124 0.000 1.068 227 R CA 0.681 56.901 56.100 0.201 0.000 1.004 227 R CB -0.264 30.136 30.300 0.167 0.000 0.873 227 R HN 0.288 nan 8.270 nan 0.000 0.467 228 K N 0.350 120.777 120.400 0.045 0.000 2.404 228 K HA 0.149 4.421 4.320 -0.080 0.000 0.194 228 K C 0.369 176.970 176.600 0.002 0.000 1.023 228 K CA 0.026 56.323 56.287 0.017 0.000 1.094 228 K CB 0.340 32.832 32.500 -0.013 0.000 0.841 228 K HN 0.087 nan 8.250 nan 0.000 0.523 229 L N 1.079 122.314 121.223 0.020 0.000 2.466 229 L HA 0.101 4.394 4.340 -0.080 0.000 0.257 229 L C 0.078 176.933 176.870 -0.025 0.000 1.189 229 L CA -0.159 54.682 54.840 0.002 0.000 0.813 229 L CB 0.499 42.598 42.059 0.067 0.000 1.118 229 L HN 0.130 nan 8.230 nan 0.000 0.471 230 N N -0.505 118.170 118.700 -0.041 0.000 2.269 230 N HA 0.273 4.965 4.740 -0.080 0.000 0.304 230 N C -0.086 175.401 175.510 -0.038 0.000 1.072 230 N CA -0.697 52.324 53.050 -0.048 0.000 0.802 230 N CB 1.795 40.283 38.487 0.001 0.000 1.348 230 N HN 0.348 nan 8.380 nan 0.000 0.484 231 F N 0.561 120.527 119.950 0.026 0.000 2.234 231 F HA -0.037 4.419 4.527 -0.118 0.000 0.296 231 F C 1.647 177.400 175.800 -0.079 0.000 1.089 231 F CA 0.353 58.337 58.000 -0.027 0.000 1.343 231 F CB -0.243 38.752 39.000 -0.009 0.000 1.040 231 F HN 0.502 nan 8.300 nan 0.000 0.498 232 N N 0.776 119.565 118.700 0.148 0.000 2.399 232 N HA 0.177 4.869 4.740 -0.080 0.000 0.250 232 N C 0.411 175.920 175.510 -0.003 0.000 1.272 232 N CA 0.357 53.432 53.050 0.041 0.000 0.928 232 N CB 0.699 39.210 38.487 0.041 0.000 1.158 232 N HN 0.109 nan 8.380 nan 0.000 0.463 233 G N -0.798 107.983 108.800 -0.033 0.000 2.522 233 G HA2 0.155 4.067 3.960 -0.080 0.000 0.304 233 G HA3 0.155 4.067 3.960 -0.080 0.000 0.304 233 G C -0.501 174.382 174.900 -0.029 0.000 1.210 233 G CA -0.616 44.459 45.100 -0.041 0.000 0.960 233 G HN 0.745 nan 8.290 nan 0.000 0.497 234 E N -0.785 119.397 120.200 -0.030 0.000 2.442 234 E HA 0.310 4.612 4.350 -0.080 0.000 0.262 234 E C 1.391 177.978 176.600 -0.022 0.000 1.004 234 E CA 1.031 57.416 56.400 -0.024 0.000 0.928 234 E CB 0.131 29.816 29.700 -0.025 0.000 0.937 234 E HN 1.041 nan 8.360 nan 0.000 0.446 235 G N 3.298 112.088 108.800 -0.017 0.000 2.179 235 G HA2 -0.299 3.613 3.960 -0.080 0.000 0.260 235 G HA3 -0.299 3.613 3.960 -0.080 0.000 0.260 235 G C 0.037 174.928 174.900 -0.015 0.000 0.977 235 G CA 0.604 45.694 45.100 -0.015 0.000 0.641 235 G HN 0.595 nan 8.290 nan 0.000 0.533 236 E N 0.506 120.697 120.200 -0.015 0.000 2.239 236 E HA 0.486 4.789 4.350 -0.080 0.000 0.261 236 E C -2.463 174.137 176.600 -0.000 0.000 1.016 236 E CA -2.171 54.220 56.400 -0.014 0.000 0.882 236 E CB 0.880 30.566 29.700 -0.024 0.000 1.190 236 E HN 0.070 nan 8.360 nan 0.000 0.415 237 P HA -0.053 nan 4.420 nan 0.000 0.264 237 P C -0.883 176.436 177.300 0.032 0.000 1.193 237 P CA 0.340 63.450 63.100 0.018 0.000 0.763 237 P CB 0.336 32.047 31.700 0.019 0.000 0.810 238 E N 3.113 123.334 120.200 0.036 0.000 2.299 238 E HA 0.026 4.328 4.350 -0.080 0.000 0.272 238 E C -0.597 176.049 176.600 0.076 0.000 1.043 238 E CA -0.026 56.403 56.400 0.048 0.000 0.895 238 E CB 0.254 29.975 29.700 0.035 0.000 1.011 238 E HN 0.367 nan 8.360 nan 0.000 0.432 239 E N 4.879 125.147 120.200 0.113 0.000 2.216 239 E HA 0.222 4.524 4.350 -0.080 0.000 0.260 239 E C -0.620 176.077 176.600 0.161 0.000 0.880 239 E CA -0.608 55.903 56.400 0.185 0.000 0.765 239 E CB 1.430 31.305 29.700 0.291 0.000 1.174 239 E HN 0.531 nan 8.360 nan 0.000 0.417 240 L N 3.108 124.398 121.223 0.111 0.000 2.453 240 L HA 0.168 4.460 4.340 -0.080 0.000 0.272 240 L C 0.664 177.422 176.870 -0.188 0.000 1.182 240 L CA 0.231 55.080 54.840 0.016 0.000 0.858 240 L CB 0.249 42.348 42.059 0.067 0.000 1.120 240 L HN 0.516 nan 8.230 nan 0.000 0.474 241 M N 6.190 125.527 119.600 -0.437 0.000 2.557 241 M HA 0.342 4.775 4.480 -0.080 0.000 0.328 241 M C -0.819 175.287 176.300 -0.324 0.000 1.423 241 M CA -0.340 54.303 55.300 -1.095 0.000 1.418 241 M CB -0.084 32.091 32.600 -0.708 0.000 1.381 241 M HN 0.467 nan 8.290 nan 0.000 0.467 242 V N 1.119 120.889 119.914 -0.239 0.000 3.049 242 V HA 0.566 4.638 4.120 -0.080 0.000 0.309 242 V C -0.469 175.637 176.094 0.021 0.000 1.148 242 V CA -0.907 61.398 62.300 0.008 0.000 0.990 242 V CB 1.965 33.911 31.823 0.205 0.000 1.039 242 V HN 0.760 nan 8.190 nan 0.000 0.430 243 D N 2.223 122.654 120.400 0.052 0.000 2.699 243 D HA -0.149 4.443 4.640 -0.080 0.000 0.239 243 D C 0.141 176.234 176.300 -0.346 0.000 1.136 243 D CA 1.366 55.431 54.000 0.109 0.000 0.668 243 D CB -0.919 39.942 40.800 0.103 0.000 1.060 243 D HN 1.075 nan 8.370 nan 0.000 0.429 244 N N 0.578 119.010 118.700 -0.447 0.000 3.250 244 N HA 0.117 4.809 4.740 -0.080 0.000 0.307 244 N C -0.119 175.048 175.510 -0.573 0.000 1.355 244 N CA -0.539 51.832 53.050 -1.131 0.000 1.192 244 N CB -0.426 37.650 38.487 -0.685 0.000 1.478 244 N HN 0.441 nan 8.380 nan 0.000 0.543 245 W N -0.602 120.490 121.300 -0.347 0.000 2.936 245 W HA 0.533 5.144 4.660 -0.081 0.000 0.338 245 W C -0.709 175.918 176.519 0.180 0.000 1.121 245 W CA -1.028 56.341 57.345 0.040 0.000 1.209 245 W CB 0.855 30.341 29.460 0.044 0.000 1.420 245 W HN -0.093 nan 8.180 nan 0.000 0.516 246 R N 2.877 123.613 120.500 0.393 0.000 2.368 246 R HA 0.464 4.756 4.340 -0.080 0.000 0.302 246 R C -2.303 174.146 176.300 0.249 0.000 1.002 246 R CA -1.477 54.732 56.100 0.181 0.000 0.929 246 R CB 1.391 31.809 30.300 0.197 0.000 1.073 246 R HN 0.086 nan 8.270 nan 0.000 0.464 247 P HA 0.025 nan 4.420 nan 0.000 0.270 247 P C -1.094 176.248 177.300 0.071 0.000 1.223 247 P CA -0.128 63.092 63.100 0.199 0.000 0.785 247 P CB 0.674 32.409 31.700 0.058 0.000 0.923 248 A N 2.196 125.042 122.820 0.044 0.000 2.498 248 A HA 0.148 4.420 4.320 -0.080 0.000 0.239 248 A C 0.206 177.762 177.584 -0.045 0.000 1.068 248 A CA 0.173 52.186 52.037 -0.039 0.000 0.766 248 A CB -0.322 18.648 19.000 -0.050 0.000 1.003 248 A HN 0.413 nan 8.150 nan 0.000 0.497 249 Q N 1.385 121.146 119.800 -0.065 0.000 2.241 249 Q HA 0.481 4.773 4.340 -0.080 0.000 0.262 249 Q C -2.434 173.534 176.000 -0.053 0.000 1.014 249 Q CA -2.025 53.751 55.803 -0.045 0.000 0.885 249 Q CB 0.796 29.521 28.738 -0.021 0.000 1.311 249 Q HN 0.621 nan 8.270 nan 0.000 0.461 250 P HA 0.005 nan 4.420 nan 0.000 0.271 250 P C 0.528 177.806 177.300 -0.037 0.000 1.220 250 P CA -0.160 62.916 63.100 -0.039 0.000 0.768 250 P CB 0.801 32.483 31.700 -0.029 0.000 0.848 251 L N 3.753 124.942 121.223 -0.056 0.000 2.131 251 L HA -0.145 4.147 4.340 -0.080 0.000 0.210 251 L C 1.453 178.315 176.870 -0.014 0.000 1.092 251 L CA 1.613 56.417 54.840 -0.060 0.000 0.759 251 L CB -0.874 41.132 42.059 -0.089 0.000 0.903 251 L HN 0.545 nan 8.230 nan 0.000 0.435 252 K N -1.157 119.237 120.400 -0.011 0.000 1.844 252 K HA -0.353 3.919 4.320 -0.080 0.000 0.160 252 K C 0.334 176.940 176.600 0.011 0.000 1.448 252 K CA 1.873 58.162 56.287 0.004 0.000 0.446 252 K CB -1.308 31.201 32.500 0.015 0.000 0.635 252 K HN 0.310 nan 8.250 nan 0.000 0.848 253 N N 2.043 120.757 118.700 0.024 0.000 2.802 253 N HA 0.124 4.816 4.740 -0.080 0.000 0.288 253 N C -0.751 174.785 175.510 0.043 0.000 1.268 253 N CA 0.077 53.145 53.050 0.028 0.000 1.035 253 N CB 0.291 38.795 38.487 0.028 0.000 1.353 253 N HN 0.152 nan 8.380 nan 0.000 0.522 254 R N 0.146 120.672 120.500 0.045 0.000 2.854 254 R HA 0.415 4.707 4.340 -0.080 0.000 0.271 254 R C -0.715 175.616 176.300 0.052 0.000 0.996 254 R CA -0.779 55.364 56.100 0.071 0.000 0.961 254 R CB 1.878 32.247 30.300 0.114 0.000 1.182 254 R HN 0.182 nan 8.270 nan 0.000 0.479 255 Q N 2.120 121.966 119.800 0.076 0.000 2.337 255 Q HA 0.412 4.704 4.340 -0.080 0.000 0.270 255 Q C -1.226 174.834 176.000 0.100 0.000 1.043 255 Q CA -0.618 55.221 55.803 0.061 0.000 0.794 255 Q CB 1.662 30.432 28.738 0.054 0.000 1.281 255 Q HN 0.542 nan 8.270 nan 0.000 0.446 256 I N 3.880 124.491 120.570 0.070 0.000 2.342 256 I HA 0.289 4.412 4.170 -0.080 0.000 0.291 256 I C -0.211 175.989 176.117 0.138 0.000 1.010 256 I CA -0.362 61.010 61.300 0.120 0.000 1.308 256 I CB 1.067 39.070 38.000 0.004 0.000 1.400 256 I HN 0.404 nan 8.210 nan 0.000 0.488 257 K N 5.129 125.643 120.400 0.189 0.000 2.123 257 K HA 0.793 5.066 4.320 -0.080 0.000 0.259 257 K C -0.620 176.079 176.600 0.165 0.000 0.960 257 K CA -0.691 55.673 56.287 0.128 0.000 0.872 257 K CB 2.078 34.628 32.500 0.084 0.000 1.079 257 K HN 0.663 nan 8.250 nan 0.000 0.440 258 A N 0.671 123.499 122.820 0.013 0.000 2.350 258 A HA 0.299 4.571 4.320 -0.080 0.000 0.324 258 A C 0.550 177.929 177.584 -0.341 0.000 1.118 258 A CA -0.681 51.230 52.037 -0.209 0.000 0.783 258 A CB 1.107 19.828 19.000 -0.465 0.000 1.236 258 A HN 0.763 nan 8.150 nan 0.000 0.457 259 S N 0.609 116.014 115.700 -0.493 0.000 2.593 259 S HA 0.342 4.764 4.470 -0.080 0.000 0.217 259 S C 0.072 174.694 174.600 0.037 0.000 0.966 259 S CA 0.196 58.144 58.200 -0.420 0.000 0.914 259 S CB -0.825 61.762 63.200 -1.022 0.000 0.776 259 S HN 1.189 nan 8.310 nan 0.000 0.523 260 F N -0.717 119.257 119.950 0.041 0.000 2.613 260 F HA 0.783 5.262 4.527 -0.080 0.000 0.314 260 F C -0.381 175.351 175.800 -0.113 0.000 1.075 260 F CA -1.646 56.356 58.000 0.004 0.000 0.945 260 F CB 0.994 39.894 39.000 -0.167 0.000 1.310 260 F HN -0.320 nan 8.300 nan 0.000 0.467 261 K N 0.000 120.150 120.400 -0.416 0.000 2.780 261 K HA 0.000 4.272 4.320 -0.080 0.000 0.191 261 K CA 0.000 55.973 56.287 -0.524 0.000 0.838 261 K CB 0.000 32.156 32.500 -0.573 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543