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 1if8_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG 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 0.000 175.403 175.328 0.125 0.000 0.993 3 H CA 0.000 56.081 56.048 0.055 0.000 1.023 3 H CB 0.000 29.774 29.762 0.021 0.000 1.292 4 H N 1.626 120.773 119.070 0.128 0.000 4.195 4 H HA -0.174 4.333 4.556 -0.081 0.000 0.278 4 H C -0.364 174.989 175.328 0.041 0.000 0.655 4 H CA 0.671 56.758 56.048 0.064 0.000 0.780 4 H CB -0.047 29.663 29.762 -0.087 0.000 1.212 4 H HN 0.595 nan 8.280 nan 0.000 0.312 5 W N 4.523 125.555 121.300 -0.447 0.000 2.160 5 W HA 0.488 5.131 4.660 -0.028 0.000 0.352 5 W C 0.267 176.545 176.519 -0.402 0.000 1.288 5 W CA 0.083 57.181 57.345 -0.412 0.000 1.279 5 W CB -0.116 28.916 29.460 -0.713 0.000 1.181 5 W HN 0.974 nan 8.180 nan 0.000 0.593 6 G N 0.977 109.767 108.800 -0.017 0.000 2.650 6 G HA2 0.455 4.374 3.960 -0.069 0.000 0.310 6 G HA3 0.455 4.374 3.960 -0.069 0.000 0.310 6 G C -1.996 172.862 174.900 -0.070 0.000 1.270 6 G CA -0.853 44.114 45.100 -0.223 0.000 0.810 6 G HN 0.474 nan 8.290 nan 0.000 0.493 7 Y N 0.472 120.744 120.300 -0.046 0.000 2.696 7 Y HA 0.455 4.956 4.550 -0.080 0.000 0.260 7 Y C 1.484 177.334 175.900 -0.083 0.000 1.165 7 Y CA -0.101 58.002 58.100 0.004 0.000 1.189 7 Y CB 1.034 39.492 38.460 -0.004 0.000 1.180 7 Y HN 0.666 nan 8.280 nan 0.000 0.538 8 G N -0.152 108.655 108.800 0.011 0.000 2.557 8 G HA2 0.107 4.026 3.960 -0.069 0.000 0.292 8 G HA3 0.107 4.026 3.960 -0.069 0.000 0.292 8 G C 0.911 175.786 174.900 -0.042 0.000 1.237 8 G CA -0.361 44.735 45.100 -0.005 0.000 0.978 8 G HN -0.048 nan 8.290 nan 0.000 0.498 9 K N -0.617 119.729 120.400 -0.089 0.000 2.103 9 K HA -0.130 4.149 4.320 -0.069 0.000 0.207 9 K C 1.889 178.274 176.600 -0.358 0.000 1.048 9 K CA 1.521 57.670 56.287 -0.230 0.000 0.930 9 K CB -0.262 32.039 32.500 -0.332 0.000 0.716 9 K HN 0.660 nan 8.250 nan 0.000 0.444 10 H N -0.839 118.201 119.070 -0.050 0.000 2.539 10 H HA 0.071 4.584 4.556 -0.071 0.000 0.269 10 H C 0.454 175.476 175.328 -0.510 0.000 0.980 10 H CA 0.728 56.641 56.048 -0.225 0.000 1.152 10 H CB 0.310 29.997 29.762 -0.125 0.000 1.407 10 H HN 0.329 nan 8.280 nan 0.000 0.564 11 N N -1.001 117.581 118.700 -0.198 0.000 2.073 11 N HA 0.073 4.772 4.740 -0.069 0.000 0.227 11 N C 0.660 176.277 175.510 0.178 0.000 1.367 11 N CA 0.253 53.261 53.050 -0.070 0.000 0.775 11 N CB -0.271 38.225 38.487 0.015 0.000 1.234 11 N HN 0.151 nan 8.380 nan 0.000 0.512 12 G N 1.619 110.464 108.800 0.074 0.000 2.583 12 G HA2 0.271 4.190 3.960 -0.069 0.000 0.275 12 G HA3 0.271 4.190 3.960 -0.069 0.000 0.275 12 G C -1.413 173.147 174.900 -0.567 0.000 1.342 12 G CA -0.876 44.202 45.100 -0.037 0.000 1.030 12 G HN -0.068 nan 8.290 nan 0.000 0.520 13 P HA -0.178 nan 4.420 nan 0.000 0.217 13 P C 1.781 178.510 177.300 -0.951 0.000 1.158 13 P CA 1.863 63.791 63.100 -1.952 0.000 0.887 13 P CB 0.098 31.106 31.700 -1.153 0.000 0.792 14 E N -1.487 118.437 120.200 -0.460 0.000 2.409 14 E HA -0.208 4.101 4.350 -0.069 0.000 0.198 14 E C 1.339 177.890 176.600 -0.082 0.000 1.024 14 E CA 1.321 57.583 56.400 -0.229 0.000 0.861 14 E CB -1.178 28.390 29.700 -0.220 0.000 0.788 14 E HN 0.516 nan 8.360 nan 0.000 0.521 15 H N -1.421 117.599 119.070 -0.084 0.000 2.654 15 H HA 0.055 4.571 4.556 -0.066 0.000 0.264 15 H C 1.085 176.484 175.328 0.119 0.000 0.954 15 H CA 0.074 56.138 56.048 0.028 0.000 1.199 15 H CB 0.081 29.878 29.762 0.058 0.000 1.446 15 H HN 0.186 nan 8.280 nan 0.000 0.516 16 W N 1.894 123.280 121.300 0.145 0.000 2.331 16 W HA -0.177 4.444 4.660 -0.065 0.000 0.291 16 W C 2.373 178.974 176.519 0.137 0.000 1.214 16 W CA 1.427 58.856 57.345 0.139 0.000 1.228 16 W CB -1.352 28.139 29.460 0.052 0.000 1.135 16 W HN 0.582 nan 8.180 nan 0.000 0.537 17 H N -0.624 118.614 119.070 0.280 0.000 2.457 17 H HA -0.043 4.472 4.556 -0.068 0.000 0.297 17 H C 1.875 177.270 175.328 0.112 0.000 1.092 17 H CA 1.874 58.025 56.048 0.172 0.000 1.309 17 H CB -0.680 29.134 29.762 0.087 0.000 1.382 17 H HN 0.032 nan 8.280 nan 0.000 0.535 18 K N 0.101 120.185 120.400 -0.527 0.000 2.063 18 K HA -0.133 4.146 4.320 -0.069 0.000 0.208 18 K C 1.242 177.732 176.600 -0.184 0.000 1.048 18 K CA 1.700 57.785 56.287 -0.337 0.000 0.928 18 K CB 0.083 32.419 32.500 -0.273 0.000 0.713 18 K HN 0.482 nan 8.250 nan 0.000 0.442 19 D N -0.923 119.347 120.400 -0.217 0.000 2.338 19 D HA 0.028 4.627 4.640 -0.069 0.000 0.208 19 D C -0.236 175.627 176.300 -0.729 0.000 0.997 19 D CA 0.618 54.320 54.000 -0.497 0.000 0.880 19 D CB 0.448 40.839 40.800 -0.681 0.000 0.980 19 D HN 0.026 nan 8.370 nan 0.000 0.509 20 F N 0.524 120.475 119.950 0.002 0.000 2.451 20 F HA 0.319 4.803 4.527 -0.071 0.000 0.367 20 F C -1.793 174.037 175.800 0.049 0.000 1.100 20 F CA -2.147 55.852 58.000 -0.001 0.000 1.171 20 F CB 1.740 40.706 39.000 -0.057 0.000 1.405 20 F HN -0.245 nan 8.300 nan 0.000 0.482 21 P HA -0.205 nan 4.420 nan 0.000 0.218 21 P C 1.987 179.366 177.300 0.132 0.000 1.146 21 P CA 1.274 64.450 63.100 0.125 0.000 0.813 21 P CB 0.361 32.102 31.700 0.069 0.000 0.778 22 I N -1.167 119.484 120.570 0.135 0.000 2.916 22 I HA -0.168 3.961 4.170 -0.069 0.000 0.267 22 I C 1.716 177.901 176.117 0.113 0.000 1.263 22 I CA 0.507 61.870 61.300 0.105 0.000 1.471 22 I CB -0.153 37.898 38.000 0.085 0.000 1.089 22 I HN -0.098 nan 8.210 nan 0.000 0.468 23 A N 0.444 123.359 122.820 0.158 0.000 2.131 23 A HA -0.195 4.084 4.320 -0.069 0.000 0.220 23 A C 1.945 179.591 177.584 0.104 0.000 1.158 23 A CA 1.347 53.480 52.037 0.160 0.000 0.665 23 A CB -0.315 18.837 19.000 0.254 0.000 0.795 23 A HN 0.468 nan 8.150 nan 0.000 0.460 24 K N -0.340 120.109 120.400 0.081 0.000 2.514 24 K HA 0.232 4.511 4.320 -0.069 0.000 0.207 24 K C 0.972 177.593 176.600 0.035 0.000 1.035 24 K CA 0.099 56.406 56.287 0.034 0.000 1.113 24 K CB 0.668 33.169 32.500 0.001 0.000 0.846 24 K HN 0.384 nan 8.250 nan 0.000 0.491 25 G N 0.845 109.676 108.800 0.052 0.000 2.525 25 G HA2 -0.074 3.845 3.960 -0.069 0.000 0.276 25 G HA3 -0.074 3.845 3.960 -0.069 0.000 0.276 25 G C 0.429 175.357 174.900 0.047 0.000 1.388 25 G CA -0.134 44.995 45.100 0.049 0.000 1.050 25 G HN 0.095 nan 8.290 nan 0.000 0.520 26 E N -0.999 119.231 120.200 0.050 0.000 2.318 26 E HA 0.050 4.358 4.350 -0.069 0.000 0.193 26 E C 1.488 178.134 176.600 0.076 0.000 0.998 26 E CA 0.314 56.746 56.400 0.053 0.000 0.859 26 E CB 0.181 29.909 29.700 0.046 0.000 0.812 26 E HN 0.511 nan 8.360 nan 0.000 0.492 27 R N 0.133 120.689 120.500 0.094 0.000 2.738 27 R HA 0.331 4.629 4.340 -0.069 0.000 0.280 27 R C -0.451 175.947 176.300 0.163 0.000 1.456 27 R CA -0.535 55.648 56.100 0.139 0.000 1.612 27 R CB 0.440 30.823 30.300 0.138 0.000 1.286 27 R HN -0.158 nan 8.270 nan 0.000 0.660 28 Q N 0.908 120.793 119.800 0.141 0.000 2.230 28 Q HA 0.428 4.726 4.340 -0.069 0.000 0.248 28 Q C -0.452 175.642 176.000 0.157 0.000 0.915 28 Q CA -0.279 55.606 55.803 0.137 0.000 0.900 28 Q CB 2.271 31.063 28.738 0.090 0.000 1.229 28 Q HN 0.373 nan 8.270 nan 0.000 0.439 29 S N 2.126 117.915 115.700 0.149 0.000 2.638 29 S HA 0.690 5.118 4.470 -0.069 0.000 0.302 29 S C -2.372 172.203 174.600 -0.043 0.000 1.096 29 S CA -1.140 57.091 58.200 0.052 0.000 0.953 29 S CB 2.049 65.277 63.200 0.047 0.000 1.107 29 S HN 0.459 nan 8.310 nan 0.000 0.503 30 P HA 0.529 nan 4.420 nan 0.000 0.281 30 P C -1.018 176.111 177.300 -0.284 0.000 1.281 30 P CA -0.479 62.289 63.100 -0.553 0.000 0.811 30 P CB 0.847 32.010 31.700 -0.894 0.000 1.154 31 V N -3.539 116.223 119.914 -0.254 0.000 3.141 31 V HA 0.592 4.671 4.120 -0.069 0.000 0.312 31 V C -0.764 175.256 176.094 -0.124 0.000 1.157 31 V CA -1.069 61.113 62.300 -0.196 0.000 1.041 31 V CB 1.528 33.130 31.823 -0.368 0.000 1.071 31 V HN 0.440 nan 8.190 nan 0.000 0.441 32 D N 1.324 121.641 120.400 -0.138 0.000 2.264 32 D HA 0.387 4.986 4.640 -0.069 0.000 0.250 32 D C -0.283 175.902 176.300 -0.191 0.000 1.113 32 D CA -0.467 53.460 54.000 -0.121 0.000 0.871 32 D CB 1.000 41.739 40.800 -0.102 0.000 1.167 32 D HN 0.564 nan 8.370 nan 0.000 0.447 33 I N 3.627 124.058 120.570 -0.231 0.000 2.281 33 I HA 0.125 4.254 4.170 -0.069 0.000 0.293 33 I C 0.078 175.994 176.117 -0.335 0.000 1.085 33 I CA -0.427 60.635 61.300 -0.396 0.000 1.257 33 I CB 0.223 37.798 38.000 -0.709 0.000 1.430 33 I HN 0.457 nan 8.210 nan 0.000 0.489 34 D N 4.807 125.060 120.400 -0.244 0.000 2.393 34 D HA 0.075 4.673 4.640 -0.069 0.000 0.232 34 D C 1.630 177.830 176.300 -0.166 0.000 1.192 34 D CA -0.105 53.803 54.000 -0.154 0.000 0.882 34 D CB 0.998 41.748 40.800 -0.085 0.000 1.038 34 D HN 0.642 nan 8.370 nan 0.000 0.499 35 T N 1.062 115.496 114.554 -0.199 0.000 2.849 35 T HA -0.242 4.067 4.350 -0.069 0.000 0.270 35 T C 1.437 176.039 174.700 -0.164 0.000 1.066 35 T CA 1.083 63.086 62.100 -0.162 0.000 1.130 35 T CB -0.267 68.518 68.868 -0.137 0.000 0.864 35 T HN 0.481 nan 8.240 nan 0.000 0.481 36 H N 0.436 119.513 119.070 0.012 0.000 2.551 36 H HA 0.212 4.727 4.556 -0.068 0.000 0.266 36 H C 1.469 176.798 175.328 0.001 0.000 0.977 36 H CA 1.098 57.153 56.048 0.012 0.000 1.163 36 H CB 0.183 29.948 29.762 0.006 0.000 1.381 36 H HN 0.454 nan 8.280 nan 0.000 0.581 37 T N -0.349 114.246 114.554 0.069 0.000 3.010 37 T HA 0.289 4.598 4.350 -0.069 0.000 0.257 37 T C 0.958 175.669 174.700 0.018 0.000 1.020 37 T CA -0.002 62.120 62.100 0.037 0.000 0.938 37 T CB 0.388 69.265 68.868 0.015 0.000 1.049 37 T HN 0.282 nan 8.240 nan 0.000 0.522 38 A N 2.094 124.920 122.820 0.010 0.000 2.488 38 A HA 0.461 4.739 4.320 -0.069 0.000 0.249 38 A C 0.233 177.844 177.584 0.044 0.000 1.083 38 A CA -0.140 51.916 52.037 0.032 0.000 0.768 38 A CB 0.070 19.118 19.000 0.079 0.000 1.017 38 A HN 0.309 nan 8.150 nan 0.000 0.496 39 K N 2.802 123.228 120.400 0.043 0.000 2.248 39 K HA 0.278 4.556 4.320 -0.069 0.000 0.281 39 K C -0.706 175.906 176.600 0.020 0.000 1.054 39 K CA -0.348 55.966 56.287 0.044 0.000 0.903 39 K CB 0.264 32.791 32.500 0.044 0.000 1.077 39 K HN 0.635 nan 8.250 nan 0.000 0.474 40 Y N 3.988 124.244 120.300 -0.074 0.000 2.650 40 Y HA 0.016 4.525 4.550 -0.068 0.000 0.331 40 Y C -0.411 175.449 175.900 -0.067 0.000 1.165 40 Y CA 0.387 58.417 58.100 -0.117 0.000 1.473 40 Y CB 0.547 38.931 38.460 -0.127 0.000 1.224 40 Y HN 0.622 nan 8.280 nan 0.000 0.533 41 D N 9.377 129.489 120.400 -0.480 0.000 2.453 41 D HA 0.202 4.801 4.640 -0.069 0.000 0.238 41 D C -2.040 174.026 176.300 -0.390 0.000 1.088 41 D CA -2.211 51.650 54.000 -0.231 0.000 0.854 41 D CB 1.865 42.582 40.800 -0.139 0.000 1.076 41 D HN 0.391 nan 8.370 nan 0.000 0.533 42 P HA -0.069 nan 4.420 nan 0.000 0.233 42 P C 0.829 178.150 177.300 0.035 0.000 1.167 42 P CA 0.432 63.633 63.100 0.170 0.000 0.770 42 P CB 0.273 32.187 31.700 0.357 0.000 0.837 43 S N -1.430 114.268 115.700 -0.004 0.000 2.575 43 S HA 0.121 4.550 4.470 -0.069 0.000 0.215 43 S C 0.911 175.505 174.600 -0.009 0.000 0.966 43 S CA -0.386 57.816 58.200 0.004 0.000 0.911 43 S CB -0.896 62.312 63.200 0.014 0.000 0.780 43 S HN 0.032 nan 8.310 nan 0.000 0.514 44 L N 2.215 123.411 121.223 -0.046 0.000 2.456 44 L HA 0.254 4.552 4.340 -0.069 0.000 0.272 44 L C 0.343 177.221 176.870 0.014 0.000 1.189 44 L CA -0.098 54.736 54.840 -0.010 0.000 0.846 44 L CB 0.517 42.540 42.059 -0.060 0.000 1.111 44 L HN 0.160 nan 8.230 nan 0.000 0.475 45 K N 3.195 123.629 120.400 0.057 0.000 2.090 45 K HA 0.454 4.733 4.320 -0.069 0.000 0.249 45 K C -2.378 174.275 176.600 0.088 0.000 0.995 45 K CA -1.727 54.587 56.287 0.046 0.000 0.914 45 K CB 0.316 32.828 32.500 0.021 0.000 1.057 45 K HN 0.270 nan 8.250 nan 0.000 0.462 46 P HA 0.055 nan 4.420 nan 0.000 0.271 46 P C -0.489 176.826 177.300 0.025 0.000 1.218 46 P CA -0.241 62.898 63.100 0.065 0.000 0.780 46 P CB 0.492 32.201 31.700 0.015 0.000 0.901 47 L N 1.317 122.547 121.223 0.012 0.000 2.467 47 L HA 0.176 4.475 4.340 -0.069 0.000 0.270 47 L C 0.759 177.549 176.870 -0.134 0.000 1.205 47 L CA 0.462 55.219 54.840 -0.138 0.000 0.828 47 L CB 0.551 42.480 42.059 -0.217 0.000 1.101 47 L HN 0.375 nan 8.230 nan 0.000 0.479 48 S N 2.203 117.798 115.700 -0.175 0.000 2.653 48 S HA 0.436 4.865 4.470 -0.069 0.000 0.272 48 S C -0.813 173.649 174.600 -0.230 0.000 1.221 48 S CA -0.660 57.442 58.200 -0.163 0.000 1.149 48 S CB 0.633 63.760 63.200 -0.122 0.000 1.029 48 S HN 0.267 nan 8.310 nan 0.000 0.481 49 V N 4.667 124.411 119.914 -0.283 0.000 2.350 49 V HA 0.502 4.581 4.120 -0.069 0.000 0.276 49 V C -0.027 175.814 176.094 -0.423 0.000 1.028 49 V CA -0.530 61.488 62.300 -0.469 0.000 0.860 49 V CB 1.319 32.799 31.823 -0.572 0.000 0.990 49 V HN 0.825 nan 8.190 nan 0.000 0.453 50 S N 4.920 120.405 115.700 -0.359 0.000 2.399 50 S HA 0.451 4.880 4.470 -0.069 0.000 0.215 50 S C -0.457 174.176 174.600 0.056 0.000 1.456 50 S CA -0.376 57.738 58.200 -0.144 0.000 1.199 50 S CB 0.205 63.366 63.200 -0.066 0.000 1.063 50 S HN 0.645 nan 8.310 nan 0.000 0.476 51 Y N 1.736 122.019 120.300 -0.029 0.000 2.658 51 Y HA 0.150 4.660 4.550 -0.066 0.000 0.276 51 Y C 1.718 177.613 175.900 -0.009 0.000 1.167 51 Y CA -1.608 56.478 58.100 -0.023 0.000 1.230 51 Y CB -0.316 38.124 38.460 -0.034 0.000 1.144 51 Y HN 0.598 nan 8.280 nan 0.000 0.529 52 D N -0.954 119.523 120.400 0.128 0.000 2.312 52 D HA -0.122 4.476 4.640 -0.069 0.000 0.211 52 D C 0.594 176.935 176.300 0.068 0.000 0.964 52 D CA 0.875 54.920 54.000 0.075 0.000 0.877 52 D CB 0.243 41.064 40.800 0.036 0.000 0.924 52 D HN 0.246 nan 8.370 nan 0.000 0.515 53 Q N 0.358 120.206 119.800 0.079 0.000 2.157 53 Q HA 0.360 4.659 4.340 -0.069 0.000 0.229 53 Q C -0.078 175.975 176.000 0.089 0.000 0.827 53 Q CA -0.339 55.505 55.803 0.068 0.000 1.055 53 Q CB 1.182 29.952 28.738 0.053 0.000 1.157 53 Q HN 0.289 nan 8.270 nan 0.000 0.482 54 A N 1.158 124.043 122.820 0.108 0.000 2.524 54 A HA 0.274 4.552 4.320 -0.069 0.000 0.250 54 A C 0.121 177.839 177.584 0.224 0.000 1.078 54 A CA 0.427 52.554 52.037 0.150 0.000 0.761 54 A CB 0.119 19.175 19.000 0.094 0.000 1.012 54 A HN 0.065 nan 8.150 nan 0.000 0.500 55 T N 3.109 117.825 114.554 0.271 0.000 2.853 55 T HA 0.419 4.728 4.350 -0.069 0.000 0.317 55 T C 0.455 175.267 174.700 0.186 0.000 1.059 55 T CA -0.091 62.125 62.100 0.193 0.000 0.954 55 T CB 0.280 69.223 68.868 0.126 0.000 0.994 55 T HN 0.858 nan 8.240 nan 0.000 0.479 56 S N 3.529 119.241 115.700 0.021 0.000 2.584 56 S HA 0.533 4.962 4.470 -0.069 0.000 0.273 56 S C 0.818 175.303 174.600 -0.192 0.000 1.311 56 S CA -0.877 57.090 58.200 -0.389 0.000 1.034 56 S CB 0.966 63.964 63.200 -0.337 0.000 0.939 56 S HN 0.576 nan 8.310 nan 0.000 0.513 57 L N 0.923 122.019 121.223 -0.212 0.000 2.588 57 L HA 0.420 4.718 4.340 -0.069 0.000 0.194 57 L C 0.963 177.808 176.870 -0.041 0.000 1.070 57 L CA -0.123 54.664 54.840 -0.088 0.000 0.852 57 L CB 0.032 42.053 42.059 -0.063 0.000 1.199 57 L HN 0.875 nan 8.230 nan 0.000 0.486 58 R N -0.372 120.089 120.500 -0.065 0.000 2.733 58 R HA 0.568 4.867 4.340 -0.069 0.000 0.272 58 R C -1.574 174.658 176.300 -0.113 0.000 1.029 58 R CA -0.725 55.362 56.100 -0.021 0.000 0.888 58 R CB 2.044 32.321 30.300 -0.039 0.000 1.251 58 R HN -0.026 nan 8.270 nan 0.000 0.464 59 I N 2.388 122.856 120.570 -0.169 0.000 2.569 59 I HA 0.619 4.748 4.170 -0.069 0.000 0.296 59 I C -1.441 174.570 176.117 -0.177 0.000 1.028 59 I CA -1.373 59.755 61.300 -0.286 0.000 1.082 59 I CB 1.853 39.478 38.000 -0.624 0.000 1.264 59 I HN 0.754 nan 8.210 nan 0.000 0.429 60 L N 4.995 126.152 121.223 -0.110 0.000 2.465 60 L HA 0.625 4.923 4.340 -0.069 0.000 0.257 60 L C -1.688 175.181 176.870 -0.002 0.000 0.988 60 L CA -0.835 53.966 54.840 -0.065 0.000 0.827 60 L CB 1.892 43.918 42.059 -0.055 0.000 1.397 60 L HN 0.519 nan 8.230 nan 0.000 0.410 61 N N 1.954 120.648 118.700 -0.011 0.000 2.426 61 N HA 0.223 4.922 4.740 -0.069 0.000 0.257 61 N C -0.412 175.092 175.510 -0.011 0.000 1.002 61 N CA -0.331 52.736 53.050 0.028 0.000 0.942 61 N CB 1.110 39.597 38.487 -0.000 0.000 1.112 61 N HN 0.899 nan 8.380 nan 0.000 0.499 62 N N 3.061 121.752 118.700 -0.015 0.000 2.235 62 N HA 0.162 4.861 4.740 -0.069 0.000 0.209 62 N C 0.986 176.323 175.510 -0.288 0.000 1.122 62 N CA 0.310 53.306 53.050 -0.090 0.000 0.845 62 N CB 0.055 38.533 38.487 -0.015 0.000 1.004 62 N HN 0.688 nan 8.380 nan 0.000 0.499 63 G N -0.283 108.395 108.800 -0.203 0.000 2.199 63 G HA2 -0.332 3.586 3.960 -0.069 0.000 0.254 63 G HA3 -0.332 3.586 3.960 -0.069 0.000 0.254 63 G C 0.584 175.345 174.900 -0.232 0.000 0.982 63 G CA 0.644 45.593 45.100 -0.252 0.000 0.632 63 G HN 0.627 nan 8.290 nan 0.000 0.529 64 H N -0.413 118.738 119.070 0.135 0.000 2.926 64 H HA 0.687 5.241 4.556 -0.002 0.000 0.249 64 H C 1.174 176.619 175.328 0.195 0.000 0.963 64 H CA 0.836 57.008 56.048 0.206 0.000 1.158 64 H CB 0.872 30.697 29.762 0.106 0.000 1.445 64 H HN 1.032 nan 8.280 nan 0.000 0.452 65 A N 0.556 123.494 122.820 0.196 0.000 2.457 65 A HA 0.478 4.756 4.320 -0.069 0.000 0.305 65 A C -1.874 175.836 177.584 0.211 0.000 1.110 65 A CA -0.805 51.310 52.037 0.129 0.000 0.616 65 A CB 0.255 19.213 19.000 -0.071 0.000 1.371 65 A HN 0.195 nan 8.150 nan 0.000 0.525 66 F N 0.134 120.185 119.950 0.168 0.000 2.495 66 F HA 0.781 5.255 4.527 -0.088 0.000 0.327 66 F C -0.522 175.302 175.800 0.040 0.000 1.103 66 F CA -0.800 57.220 58.000 0.033 0.000 0.949 66 F CB 1.381 40.338 39.000 -0.072 0.000 1.142 66 F HN 0.499 nan 8.300 nan 0.000 0.457 67 N N 2.107 120.860 118.700 0.090 0.000 2.321 67 N HA 0.584 5.283 4.740 -0.069 0.000 0.299 67 N C -1.706 173.714 175.510 -0.150 0.000 1.048 67 N CA -1.051 51.984 53.050 -0.026 0.000 0.836 67 N CB 2.827 41.306 38.487 -0.013 0.000 1.269 67 N HN 0.418 nan 8.380 nan 0.000 0.486 68 V N 2.096 121.776 119.914 -0.390 0.000 2.370 68 V HA 0.210 4.289 4.120 -0.069 0.000 0.279 68 V C -0.044 175.795 176.094 -0.424 0.000 1.029 68 V CA -0.461 61.513 62.300 -0.543 0.000 0.870 68 V CB 1.065 32.309 31.823 -0.964 0.000 0.984 68 V HN 0.666 nan 8.190 nan 0.000 0.451 69 E N 3.850 123.860 120.200 -0.316 0.000 2.248 69 E HA 0.647 4.956 4.350 -0.069 0.000 0.272 69 E C -1.389 175.025 176.600 -0.309 0.000 1.008 69 E CA -0.383 55.922 56.400 -0.158 0.000 0.856 69 E CB 1.740 31.385 29.700 -0.091 0.000 1.120 69 E HN 0.488 nan 8.360 nan 0.000 0.397 70 F N 0.291 120.228 119.950 -0.021 0.000 2.579 70 F HA 0.193 4.679 4.527 -0.068 0.000 0.324 70 F C 0.100 175.918 175.800 0.029 0.000 1.058 70 F CA -1.128 56.882 58.000 0.017 0.000 0.944 70 F CB 1.246 40.255 39.000 0.015 0.000 1.245 70 F HN 0.288 nan 8.300 nan 0.000 0.477 71 D N 1.471 122.003 120.400 0.219 0.000 2.336 71 D HA 0.096 4.695 4.640 -0.069 0.000 0.249 71 D C -0.229 176.177 176.300 0.177 0.000 1.213 71 D CA -0.172 53.919 54.000 0.153 0.000 0.870 71 D CB 0.488 41.353 40.800 0.109 0.000 1.076 71 D HN 0.565 nan 8.370 nan 0.000 0.483 72 D N 1.375 121.889 120.400 0.191 0.000 2.670 72 D HA -0.033 4.565 4.640 -0.069 0.000 0.255 72 D C 0.753 177.194 176.300 0.235 0.000 1.286 72 D CA -0.253 53.880 54.000 0.221 0.000 0.830 72 D CB -0.249 40.768 40.800 0.362 0.000 1.065 72 D HN 0.217 nan 8.370 nan 0.000 0.486 73 S N -0.826 114.973 115.700 0.165 0.000 2.436 73 S HA -0.013 4.415 4.470 -0.069 0.000 0.228 73 S C 0.854 175.526 174.600 0.120 0.000 1.014 73 S CA 0.321 58.609 58.200 0.147 0.000 0.950 73 S CB -0.007 63.254 63.200 0.102 0.000 0.784 73 S HN 0.305 nan 8.310 nan 0.000 0.504 74 Q N 0.050 119.904 119.800 0.090 0.000 2.544 74 Q HA 0.371 4.669 4.340 -0.069 0.000 0.291 74 Q C -1.700 174.315 176.000 0.025 0.000 1.068 74 Q CA -0.952 54.883 55.803 0.052 0.000 0.785 74 Q CB 1.105 29.870 28.738 0.044 0.000 1.481 74 Q HN 0.034 nan 8.270 nan 0.000 0.430 75 D N 1.554 121.952 120.400 -0.003 0.000 2.597 75 D HA 0.040 4.639 4.640 -0.069 0.000 0.228 75 D C 0.176 176.480 176.300 0.006 0.000 1.120 75 D CA 0.576 54.561 54.000 -0.025 0.000 1.083 75 D CB 0.346 41.122 40.800 -0.040 0.000 1.116 75 D HN 0.306 nan 8.370 nan 0.000 0.487 76 K N 0.210 120.625 120.400 0.026 0.000 2.168 76 K HA 0.189 4.468 4.320 -0.069 0.000 0.201 76 K C 0.664 177.303 176.600 0.065 0.000 1.049 76 K CA 0.408 56.723 56.287 0.048 0.000 0.974 76 K CB 0.623 33.163 32.500 0.067 0.000 0.792 76 K HN 0.145 nan 8.250 nan 0.000 0.463 77 A N 1.528 124.385 122.820 0.063 0.000 2.340 77 A HA 0.518 4.796 4.320 -0.069 0.000 0.297 77 A C -0.572 177.113 177.584 0.169 0.000 1.195 77 A CA -0.707 51.411 52.037 0.135 0.000 0.769 77 A CB 0.771 19.753 19.000 -0.030 0.000 1.163 77 A HN 0.020 nan 8.150 nan 0.000 0.472 78 V N 0.367 120.400 119.914 0.199 0.000 3.155 78 V HA 0.941 5.020 4.120 -0.069 0.000 0.313 78 V C -1.116 175.026 176.094 0.081 0.000 1.162 78 V CA -1.040 61.347 62.300 0.145 0.000 1.048 78 V CB 1.786 33.621 31.823 0.020 0.000 1.092 78 V HN 1.027 nan 8.190 nan 0.000 0.447 79 L N 1.368 122.579 121.223 -0.021 0.000 2.410 79 L HA 0.824 5.123 4.340 -0.069 0.000 0.270 79 L C -0.419 176.362 176.870 -0.147 0.000 0.983 79 L CA -0.025 54.681 54.840 -0.223 0.000 0.822 79 L CB 1.601 43.314 42.059 -0.576 0.000 1.285 79 L HN 0.969 nan 8.230 nan 0.000 0.409 80 K N 2.392 122.694 120.400 -0.164 0.000 2.430 80 K HA 0.886 5.165 4.320 -0.069 0.000 0.268 80 K C -0.315 176.199 176.600 -0.142 0.000 1.043 80 K CA -0.517 55.705 56.287 -0.108 0.000 0.899 80 K CB 1.826 34.283 32.500 -0.073 0.000 1.472 80 K HN 0.924 nan 8.250 nan 0.000 0.451 81 G N 0.022 108.763 108.800 -0.099 0.000 2.645 81 G HA2 0.057 3.976 3.960 -0.069 0.000 0.239 81 G HA3 0.057 3.976 3.960 -0.069 0.000 0.239 81 G C 0.511 175.335 174.900 -0.126 0.000 1.331 81 G CA 0.026 45.071 45.100 -0.092 0.000 0.890 81 G HN 1.325 nan 8.290 nan 0.000 0.572 82 G N -0.911 107.840 108.800 -0.082 0.000 2.591 82 G HA2 -0.068 3.851 3.960 -0.069 0.000 0.298 82 G HA3 -0.068 3.851 3.960 -0.069 0.000 0.298 82 G C -0.356 174.535 174.900 -0.015 0.000 1.195 82 G CA 1.749 46.809 45.100 -0.066 0.000 0.989 82 G HN 1.609 nan 8.290 nan 0.000 0.551 83 P HA 0.285 nan 4.420 nan 0.000 0.261 83 P C 0.805 178.070 177.300 -0.058 0.000 1.268 83 P CA 0.059 63.148 63.100 -0.017 0.000 0.833 83 P CB 0.081 31.786 31.700 0.008 0.000 1.231 84 L N 0.374 121.527 121.223 -0.117 0.000 2.436 84 L HA 0.337 4.636 4.340 -0.069 0.000 0.265 84 L C 0.611 177.492 176.870 0.018 0.000 1.168 84 L CA 0.167 54.952 54.840 -0.091 0.000 0.815 84 L CB 0.231 42.159 42.059 -0.219 0.000 1.109 84 L HN -0.146 nan 8.230 nan 0.000 0.462 85 D N 1.387 121.854 120.400 0.112 0.000 2.462 85 D HA 0.507 5.106 4.640 -0.069 0.000 0.245 85 D C 0.061 176.415 176.300 0.091 0.000 1.122 85 D CA 0.510 54.557 54.000 0.079 0.000 0.864 85 D CB 1.630 42.466 40.800 0.059 0.000 1.098 85 D HN 0.745 nan 8.370 nan 0.000 0.541 86 G N 2.287 111.106 108.800 0.032 0.000 2.549 86 G HA2 -0.139 3.780 3.960 -0.069 0.000 0.404 86 G HA3 -0.139 3.780 3.960 -0.069 0.000 0.404 86 G C -0.633 174.253 174.900 -0.023 0.000 1.292 86 G CA -0.787 44.281 45.100 -0.053 0.000 0.935 86 G HN 0.389 nan 8.290 nan 0.000 0.512 87 T N 0.896 115.360 114.554 -0.150 0.000 2.771 87 T HA 0.621 4.930 4.350 -0.069 0.000 0.281 87 T C -1.003 173.538 174.700 -0.264 0.000 0.982 87 T CA 0.029 62.060 62.100 -0.115 0.000 0.978 87 T CB 1.080 69.871 68.868 -0.130 0.000 0.930 87 T HN 0.479 nan 8.240 nan 0.000 0.447 88 Y N 1.781 121.974 120.300 -0.179 0.000 2.352 88 Y HA 0.480 4.988 4.550 -0.070 0.000 0.339 88 Y C 0.888 176.690 175.900 -0.162 0.000 0.992 88 Y CA -1.040 56.950 58.100 -0.183 0.000 1.100 88 Y CB 1.204 39.595 38.460 -0.115 0.000 1.192 88 Y HN 0.333 nan 8.280 nan 0.000 0.458 89 R N 2.706 123.035 120.500 -0.284 0.000 2.312 89 R HA 0.359 4.658 4.340 -0.069 0.000 0.311 89 R C -1.016 175.208 176.300 -0.127 0.000 1.004 89 R CA -1.154 54.776 56.100 -0.283 0.000 0.902 89 R CB 1.211 31.136 30.300 -0.627 0.000 1.073 89 R HN 0.553 nan 8.270 nan 0.000 0.457 90 L N 4.607 125.775 121.223 -0.093 0.000 2.410 90 L HA 0.095 4.394 4.340 -0.069 0.000 0.273 90 L C 0.468 177.248 176.870 -0.150 0.000 1.144 90 L CA 0.881 55.476 54.840 -0.407 0.000 0.863 90 L CB 0.469 42.181 42.059 -0.578 0.000 1.140 90 L HN 0.805 nan 8.230 nan 0.000 0.463 91 I N 2.478 123.025 120.570 -0.039 0.000 4.124 91 I HA 0.190 4.319 4.170 -0.069 0.000 0.311 91 I C -0.392 175.817 176.117 0.154 0.000 1.259 91 I CA 0.045 61.428 61.300 0.139 0.000 1.315 91 I CB 0.316 38.456 38.000 0.233 0.000 1.223 91 I HN 0.907 nan 8.210 nan 0.000 0.441 92 Q N 0.520 120.382 119.800 0.104 0.000 2.702 92 Q HA 0.375 4.674 4.340 -0.069 0.000 0.289 92 Q C -1.348 174.765 176.000 0.189 0.000 0.923 92 Q CA -0.802 55.114 55.803 0.188 0.000 0.787 92 Q CB 1.294 30.083 28.738 0.086 0.000 1.476 92 Q HN 0.147 nan 8.270 nan 0.000 0.402 93 F N -1.067 118.982 119.950 0.166 0.000 2.588 93 F HA 0.927 5.417 4.527 -0.061 0.000 0.314 93 F C -0.861 174.926 175.800 -0.021 0.000 1.069 93 F CA -0.613 57.378 58.000 -0.014 0.000 0.931 93 F CB 1.974 40.941 39.000 -0.054 0.000 1.260 93 F HN 0.867 nan 8.300 nan 0.000 0.465 94 H N -0.316 118.821 119.070 0.111 0.000 2.990 94 H HA 0.626 5.145 4.556 -0.063 0.000 0.336 94 H C -2.278 172.874 175.328 -0.294 0.000 1.306 94 H CA -1.084 54.897 56.048 -0.113 0.000 1.118 94 H CB 1.836 31.539 29.762 -0.099 0.000 1.856 94 H HN 0.647 nan 8.280 nan 0.000 0.538 95 F N -0.071 119.817 119.950 -0.104 0.000 2.598 95 F HA 0.483 4.965 4.527 -0.075 0.000 0.327 95 F C 0.217 175.981 175.800 -0.060 0.000 1.057 95 F CA -0.645 57.373 58.000 0.030 0.000 0.957 95 F CB 1.784 40.884 39.000 0.166 0.000 1.278 95 F HN 0.422 nan 8.300 nan 0.000 0.484 96 H N 0.183 119.521 119.070 0.446 0.000 2.667 96 H HA 0.339 4.857 4.556 -0.063 0.000 0.353 96 H C -1.501 174.076 175.328 0.414 0.000 1.072 96 H CA -0.877 55.290 56.048 0.199 0.000 1.214 96 H CB 2.037 31.908 29.762 0.183 0.000 1.600 96 H HN 0.810 nan 8.280 nan 0.000 0.527 97 W N 1.753 123.290 121.300 0.394 0.000 3.042 97 W HA 0.698 5.306 4.660 -0.086 0.000 0.342 97 W C -0.834 175.905 176.519 0.366 0.000 1.240 97 W CA -1.345 56.209 57.345 0.348 0.000 1.166 97 W CB 0.526 30.221 29.460 0.391 0.000 1.469 97 W HN 0.685 nan 8.180 nan 0.000 0.579 98 G N -0.306 108.804 108.800 0.518 0.000 2.667 98 G HA2 0.443 4.362 3.960 -0.069 0.000 0.310 98 G HA3 0.443 4.362 3.960 -0.069 0.000 0.310 98 G C 0.043 175.190 174.900 0.411 0.000 1.259 98 G CA -0.482 44.881 45.100 0.438 0.000 1.019 98 G HN 0.923 nan 8.290 nan 0.000 0.496 99 S N -1.373 114.519 115.700 0.320 0.000 2.558 99 S HA 0.348 4.776 4.470 -0.069 0.000 0.217 99 S C 0.515 175.223 174.600 0.179 0.000 0.975 99 S CA -0.025 58.321 58.200 0.242 0.000 0.912 99 S CB -0.327 62.993 63.200 0.201 0.000 0.776 99 S HN 0.316 nan 8.310 nan 0.000 0.526 100 L N 0.439 121.766 121.223 0.173 0.000 2.465 100 L HA 0.459 4.757 4.340 -0.069 0.000 0.257 100 L C -0.263 176.667 176.870 0.100 0.000 0.988 100 L CA -0.877 54.032 54.840 0.115 0.000 0.827 100 L CB 1.669 43.787 42.059 0.099 0.000 1.397 100 L HN -0.198 nan 8.230 nan 0.000 0.410 101 D N 1.227 121.665 120.400 0.062 0.000 2.309 101 D HA -0.075 4.524 4.640 -0.069 0.000 0.212 101 D C 1.567 177.878 176.300 0.019 0.000 0.968 101 D CA 1.250 55.276 54.000 0.043 0.000 0.882 101 D CB 0.142 40.955 40.800 0.021 0.000 0.918 101 D HN 0.774 nan 8.370 nan 0.000 0.503 102 G N -0.054 108.752 108.800 0.009 0.000 3.314 102 G HA2 0.105 4.024 3.960 -0.069 0.000 0.238 102 G HA3 0.105 4.024 3.960 -0.069 0.000 0.238 102 G C 0.192 175.058 174.900 -0.057 0.000 1.184 102 G CA -0.231 44.850 45.100 -0.032 0.000 0.806 102 G HN 0.302 nan 8.290 nan 0.000 0.536 103 Q N -2.912 116.860 119.800 -0.045 0.000 2.578 103 Q HA 0.591 4.890 4.340 -0.069 0.000 0.284 103 Q C -0.021 175.878 176.000 -0.168 0.000 0.960 103 Q CA -0.480 55.221 55.803 -0.169 0.000 0.809 103 Q CB 1.348 30.053 28.738 -0.055 0.000 1.462 103 Q HN 0.374 nan 8.270 nan 0.000 0.392 104 G N 0.873 109.359 108.800 -0.523 0.000 3.967 104 G HA2 -0.116 3.803 3.960 -0.069 0.000 0.210 104 G HA3 -0.116 3.803 3.960 -0.069 0.000 0.210 104 G C -0.000 174.720 174.900 -0.300 0.000 1.127 104 G CA 0.113 45.034 45.100 -0.299 0.000 0.887 104 G HN 1.158 nan 8.290 nan 0.000 0.367 105 S N 0.768 116.379 115.700 -0.148 0.000 2.584 105 S HA 0.486 4.915 4.470 -0.069 0.000 0.270 105 S C 0.821 175.368 174.600 -0.088 0.000 1.346 105 S CA 0.828 59.072 58.200 0.073 0.000 1.018 105 S CB 1.916 65.311 63.200 0.325 0.000 0.899 105 S HN 0.459 nan 8.310 nan 0.000 0.542 106 E N 0.716 120.963 120.200 0.078 0.000 2.079 106 E HA 0.042 4.351 4.350 -0.069 0.000 0.191 106 E C -0.089 176.473 176.600 -0.063 0.000 0.961 106 E CA 0.428 56.831 56.400 0.005 0.000 0.823 106 E CB -0.123 29.533 29.700 -0.074 0.000 0.789 106 E HN 0.781 nan 8.360 nan 0.000 0.459 107 H N 0.670 119.818 119.070 0.131 0.000 2.615 107 H HA 0.152 4.667 4.556 -0.069 0.000 0.363 107 H C 0.054 175.499 175.328 0.196 0.000 1.148 107 H CA 0.348 56.473 56.048 0.128 0.000 1.401 107 H CB 1.023 30.890 29.762 0.174 0.000 1.461 107 H HN 0.026 nan 8.280 nan 0.000 0.588 108 T N -0.980 113.670 114.554 0.160 0.000 2.916 108 T HA 0.610 4.919 4.350 -0.069 0.000 0.292 108 T C -0.782 173.889 174.700 -0.050 0.000 1.064 108 T CA -1.016 61.086 62.100 0.004 0.000 1.011 108 T CB 1.310 70.139 68.868 -0.065 0.000 1.152 108 T HN 0.269 nan 8.240 nan 0.000 0.510 109 V N 2.183 122.021 119.914 -0.127 0.000 2.376 109 V HA 0.356 4.435 4.120 -0.069 0.000 0.287 109 V C -0.560 175.455 176.094 -0.131 0.000 1.015 109 V CA -0.563 61.643 62.300 -0.157 0.000 0.834 109 V CB 0.719 32.490 31.823 -0.087 0.000 1.001 109 V HN 1.109 nan 8.190 nan 0.000 0.428 110 D N 4.860 125.179 120.400 -0.135 0.000 2.723 110 D HA -0.168 4.430 4.640 -0.069 0.000 0.236 110 D C 1.038 177.289 176.300 -0.081 0.000 1.138 110 D CA 0.921 54.867 54.000 -0.090 0.000 0.676 110 D CB -0.432 40.331 40.800 -0.061 0.000 1.069 110 D HN 0.800 nan 8.370 nan 0.000 0.430 111 K N -2.673 117.673 120.400 -0.090 0.000 3.587 111 K HA -0.257 4.022 4.320 -0.069 0.000 0.294 111 K C 0.551 177.086 176.600 -0.110 0.000 1.279 111 K CA 1.469 57.706 56.287 -0.084 0.000 1.004 111 K CB -1.427 31.037 32.500 -0.061 0.000 1.276 111 K HN 0.609 nan 8.250 nan 0.000 0.459 112 K N 2.425 122.738 120.400 -0.145 0.000 2.297 112 K HA 0.185 4.464 4.320 -0.069 0.000 0.286 112 K C -0.485 175.954 176.600 -0.267 0.000 1.053 112 K CA -0.091 56.067 56.287 -0.215 0.000 0.940 112 K CB 0.590 32.934 32.500 -0.260 0.000 1.019 112 K HN -0.029 nan 8.250 nan 0.000 0.475 113 K N 3.295 123.533 120.400 -0.270 0.000 2.130 113 K HA 0.206 4.485 4.320 -0.069 0.000 0.268 113 K C -0.933 175.484 176.600 -0.305 0.000 0.983 113 K CA -0.648 55.489 56.287 -0.250 0.000 0.893 113 K CB 0.955 33.304 32.500 -0.251 0.000 1.066 113 K HN 0.400 nan 8.250 nan 0.000 0.450 114 Y N -0.126 120.057 120.300 -0.196 0.000 2.458 114 Y HA 0.206 4.714 4.550 -0.069 0.000 0.322 114 Y C 1.357 177.241 175.900 -0.026 0.000 1.259 114 Y CA -0.190 57.850 58.100 -0.101 0.000 1.302 114 Y CB 1.292 39.712 38.460 -0.067 0.000 1.314 114 Y HN 0.752 nan 8.280 nan 0.000 0.509 115 A N 1.002 123.947 122.820 0.207 0.000 2.015 115 A HA 0.341 4.619 4.320 -0.069 0.000 0.219 115 A C 0.755 178.485 177.584 0.243 0.000 1.163 115 A CA 1.672 53.807 52.037 0.163 0.000 0.646 115 A CB -0.541 18.537 19.000 0.131 0.000 0.806 115 A HN 0.772 nan 8.150 nan 0.000 0.448 116 A N -1.891 121.122 122.820 0.322 0.000 2.540 116 A HA 0.658 4.937 4.320 -0.069 0.000 0.291 116 A C -1.079 176.766 177.584 0.435 0.000 1.083 116 A CA -0.233 52.058 52.037 0.424 0.000 0.650 116 A CB 0.600 19.927 19.000 0.546 0.000 1.292 116 A HN 0.206 nan 8.150 nan 0.000 0.435 117 E N -0.203 120.265 120.200 0.446 0.000 2.290 117 E HA 0.508 4.817 4.350 -0.069 0.000 0.274 117 E C -2.045 174.646 176.600 0.152 0.000 0.889 117 E CA -0.665 55.913 56.400 0.297 0.000 0.760 117 E CB 1.863 31.713 29.700 0.249 0.000 1.206 117 E HN 0.756 nan 8.360 nan 0.000 0.419 118 L N 4.581 125.817 121.223 0.022 0.000 2.289 118 L HA 0.410 4.709 4.340 -0.069 0.000 0.285 118 L C -1.451 175.358 176.870 -0.100 0.000 1.049 118 L CA -0.093 54.580 54.840 -0.278 0.000 0.804 118 L CB 0.892 42.769 42.059 -0.304 0.000 1.195 118 L HN 0.617 nan 8.230 nan 0.000 0.428 119 H N 5.790 124.702 119.070 -0.264 0.000 2.638 119 H HA 0.446 4.961 4.556 -0.070 0.000 0.317 119 H C -1.016 174.168 175.328 -0.241 0.000 1.006 119 H CA -0.852 55.070 56.048 -0.209 0.000 1.222 119 H CB 1.267 30.855 29.762 -0.289 0.000 1.419 119 H HN 0.490 nan 8.280 nan 0.000 0.489 120 L N 4.736 125.980 121.223 0.036 0.000 2.264 120 L HA 0.239 4.538 4.340 -0.069 0.000 0.287 120 L C -0.363 176.529 176.870 0.037 0.000 1.039 120 L CA -0.682 54.182 54.840 0.040 0.000 0.829 120 L CB 1.012 43.127 42.059 0.094 0.000 1.211 120 L HN 0.365 nan 8.230 nan 0.000 0.427 121 V N 2.703 122.599 119.914 -0.031 0.000 2.432 121 V HA 0.320 4.399 4.120 -0.069 0.000 0.275 121 V C -0.325 175.718 176.094 -0.084 0.000 1.043 121 V CA -0.573 61.747 62.300 0.032 0.000 0.925 121 V CB 0.611 32.522 31.823 0.146 0.000 0.985 121 V HN 0.610 nan 8.190 nan 0.000 0.466 122 H N 3.393 122.547 119.070 0.140 0.000 2.747 122 H HA 0.673 5.189 4.556 -0.067 0.000 0.371 122 H C -0.681 174.886 175.328 0.399 0.000 1.161 122 H CA -0.696 55.473 56.048 0.202 0.000 1.167 122 H CB 1.688 31.518 29.762 0.113 0.000 1.732 122 H HN 0.800 nan 8.280 nan 0.000 0.544 123 W N 1.017 122.554 121.300 0.395 0.000 2.844 123 W HA 0.423 5.042 4.660 -0.068 0.000 0.340 123 W C -0.801 175.756 176.519 0.063 0.000 1.093 123 W CA -0.921 56.605 57.345 0.302 0.000 1.212 123 W CB 1.005 30.653 29.460 0.313 0.000 1.422 123 W HN 0.438 nan 8.180 nan 0.000 0.515 124 N N 3.409 122.106 118.700 -0.006 0.000 2.429 124 N HA -0.023 4.676 4.740 -0.069 0.000 0.271 124 N C 0.748 176.070 175.510 -0.313 0.000 1.272 124 N CA 0.693 53.371 53.050 -0.619 0.000 0.921 124 N CB 0.754 38.979 38.487 -0.438 0.000 1.128 124 N HN 0.531 nan 8.380 nan 0.000 0.481 128 Y N 1.099 121.454 120.300 0.091 0.000 2.490 128 Y HA 0.311 4.820 4.550 -0.069 0.000 0.281 128 Y C 1.710 177.694 175.900 0.139 0.000 1.174 128 Y CA 0.902 59.066 58.100 0.107 0.000 1.295 128 Y CB 0.743 39.248 38.460 0.075 0.000 1.062 128 Y HN 0.480 nan 8.280 nan 0.000 0.522 129 G N 0.618 109.621 108.800 0.338 0.000 3.329 129 G HA2 -0.336 3.582 3.960 -0.069 0.000 0.220 129 G HA3 -0.336 3.582 3.960 -0.069 0.000 0.220 129 G C -0.120 174.932 174.900 0.254 0.000 1.358 129 G CA 0.488 45.748 45.100 0.267 0.000 0.856 129 G HN 0.521 nan 8.290 nan 0.000 0.551 130 D N -1.910 118.460 120.400 -0.050 0.000 2.599 130 D HA 0.579 5.178 4.640 -0.069 0.000 0.252 130 D C 0.567 176.345 176.300 -0.871 0.000 1.232 130 D CA -0.328 53.333 54.000 -0.564 0.000 0.819 130 D CB 0.211 40.875 40.800 -0.226 0.000 1.401 130 D HN 0.280 nan 8.370 nan 0.000 0.429 131 F N 1.214 120.346 119.950 -1.363 0.000 2.120 131 F HA -0.023 4.465 4.527 -0.065 0.000 0.300 131 F C 2.187 177.737 175.800 -0.418 0.000 1.095 131 F CA 2.564 59.979 58.000 -0.976 0.000 1.249 131 F CB -0.422 38.114 39.000 -0.772 0.000 0.995 131 F HN 0.562 nan 8.300 nan 0.000 0.480 132 G N 0.142 108.805 108.800 -0.229 0.000 2.442 132 G HA2 -0.247 3.672 3.960 -0.069 0.000 0.219 132 G HA3 -0.247 3.672 3.960 -0.069 0.000 0.219 132 G C 1.741 176.500 174.900 -0.235 0.000 1.141 132 G CA 0.827 45.816 45.100 -0.187 0.000 0.763 132 G HN 0.212 nan 8.290 nan 0.000 0.554 133 K N 0.898 121.170 120.400 -0.214 0.000 2.076 133 K HA 0.209 4.487 4.320 -0.069 0.000 0.204 133 K C 2.856 179.292 176.600 -0.273 0.000 1.051 133 K CA 0.997 57.178 56.287 -0.176 0.000 0.949 133 K CB -0.941 31.526 32.500 -0.056 0.000 0.726 133 K HN 0.232 nan 8.250 nan 0.000 0.443 134 A N 1.745 124.423 122.820 -0.237 0.000 1.908 134 A HA -0.142 4.136 4.320 -0.069 0.000 0.218 134 A C 2.153 179.533 177.584 -0.339 0.000 1.181 134 A CA 2.032 53.950 52.037 -0.198 0.000 0.627 134 A CB -0.926 18.105 19.000 0.053 0.000 0.818 134 A HN 0.172 nan 8.150 nan 0.000 0.445 135 V N -2.729 116.912 119.914 -0.455 0.000 3.488 135 V HA -0.055 4.024 4.120 -0.069 0.000 0.273 135 V C 1.153 177.093 176.094 -0.257 0.000 1.209 135 V CA 1.781 63.855 62.300 -0.377 0.000 1.179 135 V CB -1.001 30.559 31.823 -0.439 0.000 0.842 135 V HN 0.629 nan 8.190 nan 0.000 0.515 136 Q N -0.343 119.290 119.800 -0.279 0.000 2.217 136 Q HA 0.307 4.606 4.340 -0.069 0.000 0.217 136 Q C 0.000 175.848 176.000 -0.253 0.000 0.844 136 Q CA -0.073 55.595 55.803 -0.225 0.000 0.957 136 Q CB 0.681 29.299 28.738 -0.200 0.000 1.127 136 Q HN 0.666 nan 8.270 nan 0.000 0.503 137 Q N 0.378 119.982 119.800 -0.327 0.000 2.348 137 Q HA 0.236 4.535 4.340 -0.069 0.000 0.271 137 Q C -1.953 173.965 176.000 -0.137 0.000 1.067 137 Q CA -1.972 53.643 55.803 -0.313 0.000 0.839 137 Q CB 1.618 29.930 28.738 -0.710 0.000 1.354 137 Q HN -0.085 nan 8.270 nan 0.000 0.447 138 P HA -0.146 nan 4.420 nan 0.000 0.218 138 P C 0.089 177.416 177.300 0.045 0.000 1.149 138 P CA 1.452 64.554 63.100 0.004 0.000 0.817 138 P CB 0.365 32.079 31.700 0.022 0.000 0.785 139 D N -1.444 119.018 120.400 0.103 0.000 2.788 139 D HA 0.175 4.774 4.640 -0.069 0.000 0.289 139 D C 1.511 177.997 176.300 0.310 0.000 1.340 139 D CA -0.545 53.566 54.000 0.185 0.000 0.831 139 D CB -0.857 40.066 40.800 0.205 0.000 1.103 139 D HN 0.031 nan 8.370 nan 0.000 0.476 140 G N 0.131 109.052 108.800 0.202 0.000 2.464 140 G HA2 0.126 4.044 3.960 -0.069 0.000 0.217 140 G HA3 0.126 4.044 3.960 -0.069 0.000 0.217 140 G C 0.619 175.713 174.900 0.323 0.000 1.138 140 G CA 0.270 45.516 45.100 0.243 0.000 0.793 140 G HN 0.284 nan 8.290 nan 0.000 0.539 141 L N -0.339 121.028 121.223 0.241 0.000 2.323 141 L HA 0.762 5.060 4.340 -0.069 0.000 0.265 141 L C -0.633 176.259 176.870 0.038 0.000 1.012 141 L CA -1.140 53.834 54.840 0.223 0.000 0.820 141 L CB 2.406 44.496 42.059 0.053 0.000 1.334 141 L HN 0.032 nan 8.230 nan 0.000 0.427 142 A N 1.669 124.451 122.820 -0.063 0.000 2.414 142 A HA 0.692 4.971 4.320 -0.069 0.000 0.286 142 A C -1.242 176.189 177.584 -0.255 0.000 1.073 142 A CA -0.393 51.416 52.037 -0.380 0.000 0.727 142 A CB 1.475 20.002 19.000 -0.789 0.000 1.215 142 A HN 0.313 nan 8.150 nan 0.000 0.430 143 V N 3.142 122.761 119.914 -0.491 0.000 2.384 143 V HA 0.415 4.494 4.120 -0.069 0.000 0.287 143 V C -0.494 175.429 176.094 -0.285 0.000 1.020 143 V CA -0.551 61.476 62.300 -0.456 0.000 0.850 143 V CB 1.388 32.580 31.823 -1.051 0.000 0.987 143 V HN 0.793 nan 8.190 nan 0.000 0.436 144 L N 5.204 126.384 121.223 -0.072 0.000 2.261 144 L HA 0.755 5.053 4.340 -0.069 0.000 0.289 144 L C 0.629 177.542 176.870 0.071 0.000 1.059 144 L CA 0.371 55.194 54.840 -0.029 0.000 0.816 144 L CB 0.646 42.701 42.059 -0.006 0.000 1.191 144 L HN 0.729 nan 8.230 nan 0.000 0.431 145 G N 6.316 115.187 108.800 0.119 0.000 2.343 145 G HA2 0.634 4.553 3.960 -0.069 0.000 0.319 145 G HA3 0.634 4.553 3.960 -0.069 0.000 0.319 145 G C -0.836 174.012 174.900 -0.086 0.000 1.126 145 G CA -0.417 44.779 45.100 0.161 0.000 0.889 145 G HN 0.577 nan 8.290 nan 0.000 0.457 146 I N 1.161 121.668 120.570 -0.106 0.000 2.545 146 I HA 0.376 4.505 4.170 -0.069 0.000 0.292 146 I C -0.886 175.130 176.117 -0.168 0.000 1.040 146 I CA -0.732 60.468 61.300 -0.166 0.000 1.068 146 I CB 2.321 40.292 38.000 -0.048 0.000 1.251 146 I HN 0.239 nan 8.210 nan 0.000 0.424 147 F N 5.335 125.245 119.950 -0.067 0.000 2.379 147 F HA 0.489 4.974 4.527 -0.069 0.000 0.332 147 F C -0.192 175.547 175.800 -0.102 0.000 1.096 147 F CA -0.601 57.281 58.000 -0.197 0.000 1.105 147 F CB 0.902 39.421 39.000 -0.802 0.000 1.189 147 F HN 0.103 nan 8.300 nan 0.000 0.515 148 L N 2.987 124.362 121.223 0.254 0.000 2.325 148 L HA 0.439 4.738 4.340 -0.069 0.000 0.281 148 L C -0.428 176.614 176.870 0.286 0.000 1.004 148 L CA -0.736 54.250 54.840 0.243 0.000 0.823 148 L CB 1.637 43.866 42.059 0.283 0.000 1.236 148 L HN 0.586 nan 8.230 nan 0.000 0.415 149 K N 2.004 122.556 120.400 0.254 0.000 2.259 149 K HA 0.762 5.041 4.320 -0.069 0.000 0.249 149 K C -1.076 175.602 176.600 0.130 0.000 0.942 149 K CA -0.871 55.571 56.287 0.259 0.000 0.816 149 K CB 1.958 34.647 32.500 0.315 0.000 1.155 149 K HN 0.153 nan 8.250 nan 0.000 0.428 150 V N 2.765 122.729 119.914 0.085 0.000 2.439 150 V HA 0.395 4.474 4.120 -0.069 0.000 0.271 150 V C 0.600 176.712 176.094 0.031 0.000 1.040 150 V CA 0.887 63.209 62.300 0.036 0.000 1.002 150 V CB 0.054 31.886 31.823 0.014 0.000 1.000 150 V HN 1.065 nan 8.190 nan 0.000 0.477 151 G N 3.892 112.706 108.800 0.023 0.000 3.206 151 G HA2 0.361 4.280 3.960 -0.069 0.000 0.146 151 G HA3 0.361 4.280 3.960 -0.069 0.000 0.146 151 G C -0.074 174.833 174.900 0.012 0.000 1.214 151 G CA 0.317 45.430 45.100 0.021 0.000 1.297 151 G HN 0.778 nan 8.290 nan 0.000 0.659 152 S N 0.197 115.907 115.700 0.017 0.000 2.614 152 S HA 0.678 5.107 4.470 -0.069 0.000 0.265 152 S C 0.530 175.137 174.600 0.012 0.000 1.303 152 S CA 0.465 58.673 58.200 0.013 0.000 1.000 152 S CB 1.236 64.446 63.200 0.017 0.000 0.935 152 S HN 1.724 nan 8.310 nan 0.000 0.551 153 A N 0.790 123.616 122.820 0.008 0.000 2.386 153 A HA 0.536 4.815 4.320 -0.069 0.000 0.248 153 A C 0.142 177.742 177.584 0.027 0.000 1.082 153 A CA -0.478 51.564 52.037 0.009 0.000 0.789 153 A CB 0.007 19.010 19.000 0.006 0.000 1.025 153 A HN 0.787 nan 8.150 nan 0.000 0.490 154 K N 2.723 123.147 120.400 0.039 0.000 2.389 154 K HA 0.479 4.757 4.320 -0.069 0.000 0.261 154 K C -2.359 174.288 176.600 0.078 0.000 1.014 154 K CA -2.105 54.220 56.287 0.063 0.000 0.920 154 K CB 1.229 33.782 32.500 0.088 0.000 1.149 154 K HN 0.274 nan 8.250 nan 0.000 0.444 155 P HA -0.181 nan 4.420 nan 0.000 0.215 155 P C 0.931 178.298 177.300 0.113 0.000 1.163 155 P CA 1.614 64.757 63.100 0.073 0.000 0.894 155 P CB 0.188 31.919 31.700 0.051 0.000 0.791 156 G N -1.060 107.812 108.800 0.120 0.000 2.501 156 G HA2 -0.217 3.702 3.960 -0.069 0.000 0.220 156 G HA3 -0.217 3.702 3.960 -0.069 0.000 0.220 156 G C 1.364 176.470 174.900 0.342 0.000 1.114 156 G CA 0.335 45.536 45.100 0.168 0.000 0.757 156 G HN 0.245 nan 8.290 nan 0.000 0.559 157 L N -0.572 120.826 121.223 0.292 0.000 2.354 157 L HA 0.279 4.578 4.340 -0.069 0.000 0.212 157 L C 2.626 179.660 176.870 0.273 0.000 1.091 157 L CA 1.069 56.113 54.840 0.340 0.000 0.828 157 L CB -0.038 42.170 42.059 0.248 0.000 0.973 157 L HN 0.194 nan 8.230 nan 0.000 0.461 158 Q N 0.551 120.470 119.800 0.198 0.000 2.112 158 Q HA -0.310 3.989 4.340 -0.069 0.000 0.206 158 Q C 2.240 178.344 176.000 0.174 0.000 0.987 158 Q CA 2.311 58.200 55.803 0.142 0.000 0.858 158 Q CB -0.257 28.541 28.738 0.100 0.000 0.905 158 Q HN 0.490 nan 8.270 nan 0.000 0.420 159 K N -1.092 119.466 120.400 0.264 0.000 2.152 159 K HA -0.127 4.152 4.320 -0.069 0.000 0.206 159 K C 1.730 178.536 176.600 0.343 0.000 1.048 159 K CA 1.376 57.849 56.287 0.310 0.000 0.933 159 K CB -0.001 32.742 32.500 0.407 0.000 0.721 159 K HN 0.155 nan 8.250 nan 0.000 0.447 160 V N 0.324 120.423 119.914 0.308 0.000 2.323 160 V HA -0.202 3.876 4.120 -0.069 0.000 0.244 160 V C 2.255 178.302 176.094 -0.079 0.000 1.041 160 V CA 1.410 63.752 62.300 0.070 0.000 1.025 160 V CB -0.088 31.814 31.823 0.132 0.000 0.656 160 V HN 0.151 nan 8.190 nan 0.000 0.451 161 V N 0.306 120.231 119.914 0.017 0.000 2.332 161 V HA -0.290 3.789 4.120 -0.069 0.000 0.248 161 V C 2.321 178.371 176.094 -0.073 0.000 1.055 161 V CA 2.236 64.514 62.300 -0.036 0.000 1.038 161 V CB -0.729 31.099 31.823 0.008 0.000 0.651 161 V HN 0.581 nan 8.190 nan 0.000 0.450 162 D N 0.373 120.764 120.400 -0.015 0.000 2.123 162 D HA -0.137 4.462 4.640 -0.069 0.000 0.196 162 D C 2.008 178.279 176.300 -0.048 0.000 0.992 162 D CA 1.951 55.943 54.000 -0.013 0.000 0.833 162 D CB -0.221 40.601 40.800 0.037 0.000 0.954 162 D HN 0.562 nan 8.370 nan 0.000 0.455 163 V N -1.179 118.691 119.914 -0.073 0.000 3.623 163 V HA 0.055 4.134 4.120 -0.069 0.000 0.271 163 V C 2.200 178.163 176.094 -0.218 0.000 1.248 163 V CA 0.343 62.572 62.300 -0.118 0.000 1.156 163 V CB -0.797 30.971 31.823 -0.090 0.000 0.870 163 V HN 0.064 nan 8.190 nan 0.000 0.453 164 L N 0.065 121.121 121.223 -0.278 0.000 2.127 164 L HA -0.148 4.151 4.340 -0.069 0.000 0.211 164 L C 2.416 179.152 176.870 -0.224 0.000 1.089 164 L CA 1.875 56.509 54.840 -0.344 0.000 0.757 164 L CB -0.769 41.052 42.059 -0.396 0.000 0.899 164 L HN 0.312 nan 8.230 nan 0.000 0.434 165 D N -0.374 119.934 120.400 -0.154 0.000 2.221 165 D HA -0.150 4.448 4.640 -0.069 0.000 0.204 165 D C 2.284 178.526 176.300 -0.097 0.000 0.982 165 D CA 1.608 55.543 54.000 -0.107 0.000 0.857 165 D CB 0.016 40.770 40.800 -0.077 0.000 0.934 165 D HN 0.382 nan 8.370 nan 0.000 0.475 166 S N -0.207 115.428 115.700 -0.107 0.000 2.558 166 S HA 0.004 4.433 4.470 -0.069 0.000 0.217 166 S C 1.406 175.944 174.600 -0.102 0.000 0.975 166 S CA -0.238 57.908 58.200 -0.090 0.000 0.912 166 S CB -0.367 62.787 63.200 -0.077 0.000 0.776 166 S HN 0.445 nan 8.310 nan 0.000 0.526 167 I N -2.363 118.125 120.570 -0.137 0.000 3.326 167 I HA 0.524 4.653 4.170 -0.069 0.000 0.336 167 I C 1.008 177.053 176.117 -0.120 0.000 1.543 167 I CA -0.744 60.477 61.300 -0.132 0.000 1.013 167 I CB 0.477 38.374 38.000 -0.173 0.000 1.468 167 I HN -0.071 nan 8.210 nan 0.000 0.515 168 K N 1.689 122.030 120.400 -0.099 0.000 2.097 168 K HA -0.050 4.229 4.320 -0.069 0.000 0.206 168 K C 0.817 177.386 176.600 -0.051 0.000 1.049 168 K CA 1.891 58.130 56.287 -0.080 0.000 0.933 168 K CB 0.115 32.576 32.500 -0.065 0.000 0.717 168 K HN 0.729 nan 8.250 nan 0.000 0.442 169 T N -2.227 112.301 114.554 -0.043 0.000 2.930 169 T HA 0.254 4.563 4.350 -0.069 0.000 0.290 169 T C -0.750 173.933 174.700 -0.027 0.000 1.052 169 T CA -1.121 60.964 62.100 -0.025 0.000 1.017 169 T CB 1.695 70.551 68.868 -0.020 0.000 1.137 169 T HN 0.038 nan 8.240 nan 0.000 0.511 170 K N 0.194 120.582 120.400 -0.020 0.000 2.504 170 K HA 0.288 4.567 4.320 -0.069 0.000 0.278 170 K C 1.413 177.984 176.600 -0.049 0.000 1.025 170 K CA 1.498 57.761 56.287 -0.039 0.000 1.093 170 K CB -0.743 31.728 32.500 -0.048 0.000 0.873 170 K HN 1.149 nan 8.250 nan 0.000 0.483 171 G N 3.149 111.916 108.800 -0.054 0.000 2.213 171 G HA2 -0.252 3.667 3.960 -0.069 0.000 0.236 171 G HA3 -0.252 3.667 3.960 -0.069 0.000 0.236 171 G C -0.165 174.707 174.900 -0.047 0.000 0.991 171 G CA 0.051 45.120 45.100 -0.052 0.000 0.629 171 G HN 0.588 nan 8.290 nan 0.000 0.517 172 K N 1.016 121.387 120.400 -0.048 0.000 2.154 172 K HA 0.616 4.895 4.320 -0.069 0.000 0.264 172 K C 0.349 176.913 176.600 -0.060 0.000 1.008 172 K CA 0.454 56.709 56.287 -0.052 0.000 0.937 172 K CB 1.307 33.774 32.500 -0.056 0.000 1.002 172 K HN 0.555 nan 8.250 nan 0.000 0.469 173 S N -0.456 115.207 115.700 -0.062 0.000 2.638 173 S HA 0.833 5.261 4.470 -0.069 0.000 0.274 173 S C -1.484 173.074 174.600 -0.068 0.000 1.157 173 S CA -1.074 57.083 58.200 -0.072 0.000 0.826 173 S CB 2.040 65.205 63.200 -0.058 0.000 1.139 173 S HN 0.673 nan 8.310 nan 0.000 0.474 174 A N 0.682 123.458 122.820 -0.074 0.000 2.574 174 A HA 0.665 4.944 4.320 -0.069 0.000 0.297 174 A C -1.365 176.215 177.584 -0.007 0.000 1.062 174 A CA -0.887 51.124 52.037 -0.044 0.000 0.686 174 A CB 0.912 19.876 19.000 -0.059 0.000 1.285 174 A HN 0.828 nan 8.150 nan 0.000 0.403 175 D N 0.596 121.010 120.400 0.023 0.000 2.443 175 D HA 0.288 4.887 4.640 -0.069 0.000 0.239 175 D C -1.268 175.123 176.300 0.151 0.000 1.136 175 D CA 1.057 55.087 54.000 0.049 0.000 0.879 175 D CB 0.974 41.790 40.800 0.026 0.000 1.195 175 D HN 0.316 nan 8.370 nan 0.000 0.443 176 F N 1.808 121.703 119.950 -0.090 0.000 2.971 176 F HA 0.085 4.578 4.527 -0.057 0.000 0.373 176 F C -0.196 175.559 175.800 -0.075 0.000 1.288 176 F CA -0.581 57.363 58.000 -0.094 0.000 1.204 176 F CB 0.658 39.559 39.000 -0.165 0.000 1.852 176 F HN 0.125 nan 8.300 nan 0.000 0.624 177 T N -0.841 113.616 114.554 -0.160 0.000 2.927 177 T HA 0.388 4.697 4.350 -0.069 0.000 0.281 177 T C 0.280 174.870 174.700 -0.184 0.000 0.998 177 T CA -0.461 61.554 62.100 -0.141 0.000 1.019 177 T CB 1.316 70.145 68.868 -0.065 0.000 1.061 177 T HN 0.464 nan 8.240 nan 0.000 0.518 178 N N -1.061 117.584 118.700 -0.092 0.000 2.735 178 N HA -0.175 4.524 4.740 -0.069 0.000 0.248 178 N C -1.188 174.290 175.510 -0.053 0.000 1.083 178 N CA 0.466 53.482 53.050 -0.057 0.000 0.703 178 N CB -1.737 36.715 38.487 -0.058 0.000 1.005 178 N HN 0.640 nan 8.380 nan 0.000 0.550 179 F N 1.200 121.041 119.950 -0.181 0.000 2.415 179 F HA 0.376 4.867 4.527 -0.060 0.000 0.348 179 F C 0.120 175.989 175.800 0.115 0.000 1.119 179 F CA -1.107 56.832 58.000 -0.102 0.000 1.069 179 F CB 0.864 39.762 39.000 -0.170 0.000 1.124 179 F HN -0.043 nan 8.300 nan 0.000 0.472 180 D N 8.001 128.000 120.400 -0.668 0.000 2.317 180 D HA 0.281 4.880 4.640 -0.069 0.000 0.234 180 D C -1.980 174.004 176.300 -0.526 0.000 1.112 180 D CA -2.167 51.597 54.000 -0.393 0.000 0.840 180 D CB 2.120 42.767 40.800 -0.255 0.000 1.078 180 D HN 0.301 nan 8.370 nan 0.000 0.486 181 P HA 0.027 nan 4.420 nan 0.000 0.221 181 P C 1.051 178.373 177.300 0.037 0.000 1.150 181 P CA 0.588 63.697 63.100 0.014 0.000 0.800 181 P CB 0.324 31.931 31.700 -0.155 0.000 0.787 182 R N -0.619 119.926 120.500 0.075 0.000 2.303 182 R HA -0.036 4.263 4.340 -0.069 0.000 0.225 182 R C 2.154 178.460 176.300 0.008 0.000 1.114 182 R CA 1.244 57.389 56.100 0.074 0.000 1.007 182 R CB -1.072 29.258 30.300 0.051 0.000 0.861 182 R HN 0.244 nan 8.270 nan 0.000 0.471 183 G N 0.148 108.923 108.800 -0.041 0.000 2.813 183 G HA2 -0.038 3.881 3.960 -0.069 0.000 0.209 183 G HA3 -0.038 3.881 3.960 -0.069 0.000 0.209 183 G C 1.037 175.965 174.900 0.047 0.000 1.150 183 G CA -0.028 45.062 45.100 -0.015 0.000 0.785 183 G HN 0.176 nan 8.290 nan 0.000 0.535 184 L N 0.369 121.625 121.223 0.054 0.000 2.769 184 L HA 0.429 4.728 4.340 -0.069 0.000 0.240 184 L C 0.036 176.932 176.870 0.042 0.000 1.163 184 L CA -0.172 54.713 54.840 0.075 0.000 0.962 184 L CB 0.221 42.310 42.059 0.050 0.000 1.258 184 L HN 0.018 nan 8.230 nan 0.000 0.513 185 L N 1.808 123.049 121.223 0.029 0.000 2.307 185 L HA 0.471 4.770 4.340 -0.069 0.000 0.282 185 L C -1.877 174.994 176.870 0.002 0.000 1.051 185 L CA -1.814 53.030 54.840 0.008 0.000 0.804 185 L CB 1.087 43.140 42.059 -0.009 0.000 1.197 185 L HN -0.114 nan 8.230 nan 0.000 0.431 186 P HA 0.149 nan 4.420 nan 0.000 0.275 186 P C 0.020 177.304 177.300 -0.027 0.000 1.266 186 P CA -0.438 62.656 63.100 -0.011 0.000 0.793 186 P CB 1.126 32.815 31.700 -0.019 0.000 1.074 187 E N -0.435 119.749 120.200 -0.027 0.000 2.038 187 E HA -0.092 4.217 4.350 -0.069 0.000 0.195 187 E C 0.910 177.479 176.600 -0.051 0.000 1.000 187 E CA 1.152 57.532 56.400 -0.034 0.000 0.803 187 E CB -0.222 29.461 29.700 -0.028 0.000 0.750 187 E HN 0.359 nan 8.360 nan 0.000 0.448 188 S N -0.332 115.327 115.700 -0.068 0.000 2.585 188 S HA 0.242 4.671 4.470 -0.069 0.000 0.277 188 S C 0.344 174.884 174.600 -0.101 0.000 1.241 188 S CA -0.566 57.579 58.200 -0.093 0.000 1.041 188 S CB 0.631 63.753 63.200 -0.130 0.000 0.987 188 S HN 0.160 nan 8.310 nan 0.000 0.512 189 L N 2.801 123.969 121.223 -0.091 0.000 2.872 189 L HA 0.329 4.627 4.340 -0.069 0.000 0.245 189 L C -0.254 176.607 176.870 -0.015 0.000 1.211 189 L CA -0.317 54.487 54.840 -0.060 0.000 1.013 189 L CB -0.012 42.019 42.059 -0.047 0.000 1.326 189 L HN 0.521 nan 8.230 nan 0.000 0.525 190 D N 1.220 121.518 120.400 -0.170 0.000 2.414 190 D HA 0.265 4.864 4.640 -0.069 0.000 0.242 190 D C -0.437 175.682 176.300 -0.300 0.000 1.129 190 D CA 0.647 54.450 54.000 -0.328 0.000 0.885 190 D CB 0.866 41.231 40.800 -0.726 0.000 1.198 190 D HN 0.126 nan 8.370 nan 0.000 0.437 191 Y N -1.547 118.580 120.300 -0.289 0.000 2.655 191 Y HA 0.623 5.132 4.550 -0.068 0.000 0.336 191 Y C -1.295 174.550 175.900 -0.093 0.000 1.154 191 Y CA -1.446 56.517 58.100 -0.228 0.000 1.055 191 Y CB 1.113 39.519 38.460 -0.090 0.000 1.295 191 Y HN 0.232 nan 8.280 nan 0.000 0.465 192 W N 0.490 122.009 121.300 0.365 0.000 2.647 192 W HA 0.654 5.273 4.660 -0.070 0.000 0.353 192 W C -0.758 175.983 176.519 0.369 0.000 1.080 192 W CA -0.760 56.747 57.345 0.270 0.000 1.208 192 W CB 2.270 31.861 29.460 0.219 0.000 1.396 192 W HN 0.706 nan 8.180 nan 0.000 0.573 193 T N 1.760 116.642 114.554 0.546 0.000 2.923 193 T HA 0.627 4.936 4.350 -0.069 0.000 0.311 193 T C -1.791 173.153 174.700 0.406 0.000 1.183 193 T CA -0.246 62.104 62.100 0.416 0.000 1.020 193 T CB 1.362 70.430 68.868 0.333 0.000 1.165 193 T HN 0.347 nan 8.240 nan 0.000 0.482 194 Y N 1.909 122.326 120.300 0.194 0.000 2.641 194 Y HA 0.763 5.272 4.550 -0.069 0.000 0.333 194 Y C -3.305 172.714 175.900 0.198 0.000 1.174 194 Y CA -2.369 55.828 58.100 0.161 0.000 1.057 194 Y CB 0.812 39.349 38.460 0.129 0.000 1.322 194 Y HN 0.412 nan 8.280 nan 0.000 0.457 195 P HA 0.515 nan 4.420 nan 0.000 0.293 195 P C -0.520 176.844 177.300 0.106 0.000 1.300 195 P CA 0.357 63.482 63.100 0.041 0.000 0.792 195 P CB 1.909 33.670 31.700 0.102 0.000 0.925 196 G N 1.979 110.838 108.800 0.097 0.000 3.003 196 G HA2 0.671 4.590 3.960 -0.069 0.000 0.243 196 G HA3 0.671 4.590 3.960 -0.069 0.000 0.243 196 G C -0.882 174.181 174.900 0.273 0.000 1.176 196 G CA -0.379 44.892 45.100 0.285 0.000 0.812 196 G HN 0.635 nan 8.290 nan 0.000 0.584 197 S N -1.560 114.380 115.700 0.401 0.000 2.794 197 S HA 0.718 5.147 4.470 -0.069 0.000 0.299 197 S C -0.639 174.181 174.600 0.366 0.000 1.179 197 S CA -0.771 57.589 58.200 0.266 0.000 0.838 197 S CB 0.954 64.258 63.200 0.175 0.000 1.206 197 S HN 0.591 nan 8.310 nan 0.000 0.523 198 L N 1.485 122.819 121.223 0.186 0.000 2.439 198 L HA 0.300 4.599 4.340 -0.069 0.000 0.269 198 L C 1.643 178.636 176.870 0.204 0.000 1.179 198 L CA -0.021 54.930 54.840 0.184 0.000 0.828 198 L CB 0.697 42.779 42.059 0.037 0.000 1.106 198 L HN 1.079 nan 8.230 nan 0.000 0.467 199 T N -3.369 111.348 114.554 0.273 0.000 3.144 199 T HA 0.089 4.398 4.350 -0.069 0.000 0.249 199 T C 0.464 175.247 174.700 0.138 0.000 1.089 199 T CA 0.101 62.334 62.100 0.220 0.000 0.989 199 T CB -0.401 68.605 68.868 0.231 0.000 0.992 199 T HN 0.747 nan 8.240 nan 0.000 0.540 200 T N -1.584 112.892 114.554 -0.130 0.000 2.896 200 T HA 0.631 4.939 4.350 -0.069 0.000 0.297 200 T C -3.433 170.642 174.700 -1.041 0.000 1.108 200 T CA -2.353 59.312 62.100 -0.726 0.000 1.004 200 T CB 1.737 70.237 68.868 -0.614 0.000 1.159 200 T HN -0.251 nan 8.240 nan 0.000 0.499 201 P HA 0.181 nan 4.420 nan 0.000 0.266 201 P C -1.921 174.739 177.300 -1.066 0.000 1.193 201 P CA -0.897 61.139 63.100 -1.772 0.000 0.770 201 P CB -0.037 30.051 31.700 -2.686 0.000 0.836 202 P HA 0.044 nan 4.420 nan 0.000 0.239 202 P C 0.075 177.122 177.300 -0.421 0.000 1.184 202 P CA 0.394 63.112 63.100 -0.637 0.000 0.760 202 P CB -0.207 31.364 31.700 -0.216 0.000 0.884 203 L N -3.390 117.601 121.223 -0.386 0.000 3.843 203 L HA -0.214 4.085 4.340 -0.069 0.000 0.411 203 L C -0.080 176.756 176.870 -0.058 0.000 1.205 203 L CA -0.026 54.709 54.840 -0.175 0.000 0.945 203 L CB -2.388 39.591 42.059 -0.132 0.000 1.929 203 L HN 0.099 nan 8.230 nan 0.000 0.934 204 L N 0.638 121.821 121.223 -0.066 0.000 2.490 204 L HA 0.034 4.333 4.340 -0.069 0.000 0.274 204 L C 1.228 178.098 176.870 -0.000 0.000 1.201 204 L CA 0.360 55.180 54.840 -0.033 0.000 0.869 204 L CB 0.202 42.223 42.059 -0.062 0.000 1.123 204 L HN 0.168 nan 8.230 nan 0.000 0.484 205 E N 2.456 122.664 120.200 0.012 0.000 2.110 205 E HA 0.110 4.419 4.350 -0.069 0.000 0.300 205 E C -0.220 176.386 176.600 0.010 0.000 1.278 205 E CA -0.262 56.159 56.400 0.035 0.000 1.365 205 E CB 0.070 29.799 29.700 0.048 0.000 1.283 205 E HN 0.617 nan 8.360 nan 0.000 0.490 206 C N 0.965 120.258 119.300 -0.012 0.000 3.115 206 C HA 0.251 4.670 4.460 -0.069 0.000 0.277 206 C C 0.408 175.376 174.990 -0.038 0.000 1.460 206 C CA -0.625 58.373 59.018 -0.032 0.000 1.789 206 C CB -0.598 27.096 27.740 -0.076 0.000 2.674 206 C HN 0.234 nan 8.230 nan 0.000 0.582 207 V N 1.050 120.928 119.914 -0.061 0.000 2.513 207 V HA 0.464 4.543 4.120 -0.069 0.000 0.299 207 V C 0.057 176.020 176.094 -0.220 0.000 1.035 207 V CA 0.115 62.298 62.300 -0.195 0.000 0.889 207 V CB 1.765 33.341 31.823 -0.412 0.000 0.988 207 V HN 0.308 nan 8.190 nan 0.000 0.440 208 T N 4.160 118.543 114.554 -0.286 0.000 2.753 208 T HA 0.346 4.655 4.350 -0.069 0.000 0.297 208 T C -0.651 173.829 174.700 -0.366 0.000 0.981 208 T CA -0.031 61.919 62.100 -0.249 0.000 0.956 208 T CB 0.168 68.903 68.868 -0.222 0.000 0.936 208 T HN 0.576 nan 8.240 nan 0.000 0.463 209 W N 3.830 124.896 121.300 -0.389 0.000 2.316 209 W HA 0.574 5.191 4.660 -0.072 0.000 0.311 209 W C 0.004 176.387 176.519 -0.227 0.000 1.217 209 W CA -0.789 56.336 57.345 -0.367 0.000 1.199 209 W CB 0.625 29.725 29.460 -0.601 0.000 1.202 209 W HN 0.436 nan 8.180 nan 0.000 0.528 210 I N 4.898 125.512 120.570 0.073 0.000 2.466 210 I HA 0.185 4.314 4.170 -0.069 0.000 0.279 210 I C -0.780 175.389 176.117 0.087 0.000 1.033 210 I CA -0.898 60.401 61.300 -0.002 0.000 1.123 210 I CB 0.753 38.584 38.000 -0.281 0.000 1.237 210 I HN -0.072 nan 8.210 nan 0.000 0.460 211 V N 6.774 126.811 119.914 0.204 0.000 2.350 211 V HA 0.329 4.408 4.120 -0.069 0.000 0.276 211 V C 0.483 176.696 176.094 0.199 0.000 1.028 211 V CA -0.569 61.819 62.300 0.147 0.000 0.860 211 V CB 1.505 33.418 31.823 0.150 0.000 0.990 211 V HN 0.502 nan 8.190 nan 0.000 0.453 212 L N 4.636 125.875 121.223 0.027 0.000 2.453 212 L HA 0.207 4.506 4.340 -0.069 0.000 0.272 212 L C 1.736 178.595 176.870 -0.019 0.000 1.182 212 L CA 0.078 54.903 54.840 -0.025 0.000 0.858 212 L CB 0.410 42.432 42.059 -0.062 0.000 1.120 212 L HN 0.721 nan 8.230 nan 0.000 0.474 213 K N 2.615 122.834 120.400 -0.302 0.000 2.057 213 K HA -0.087 4.192 4.320 -0.069 0.000 0.206 213 K C 0.650 177.206 176.600 -0.074 0.000 1.050 213 K CA 0.985 57.010 56.287 -0.436 0.000 0.935 213 K CB 0.245 32.135 32.500 -1.017 0.000 0.715 213 K HN 0.622 nan 8.250 nan 0.000 0.439 214 E N 2.427 122.558 120.200 -0.116 0.000 2.194 214 E HA 0.151 4.460 4.350 -0.069 0.000 0.284 214 E C -2.360 174.252 176.600 0.020 0.000 1.035 214 E CA -2.347 54.031 56.400 -0.036 0.000 0.836 214 E CB 1.100 30.754 29.700 -0.077 0.000 1.070 214 E HN 0.160 nan 8.360 nan 0.000 0.401 215 P HA 0.214 nan 4.420 nan 0.000 0.278 215 P C -0.265 177.070 177.300 0.059 0.000 1.266 215 P CA -0.415 62.707 63.100 0.037 0.000 0.807 215 P CB 0.961 32.630 31.700 -0.053 0.000 1.094 216 I N -2.584 118.032 120.570 0.075 0.000 2.577 216 I HA 0.529 4.657 4.170 -0.069 0.000 0.305 216 I C -0.152 176.026 176.117 0.101 0.000 0.986 216 I CA -0.731 60.619 61.300 0.083 0.000 1.189 216 I CB 1.656 39.711 38.000 0.092 0.000 1.355 216 I HN 0.058 nan 8.210 nan 0.000 0.476 217 S N 3.512 119.262 115.700 0.083 0.000 2.508 217 S HA 0.693 5.122 4.470 -0.069 0.000 0.284 217 S C -0.300 174.335 174.600 0.060 0.000 1.192 217 S CA -0.612 57.633 58.200 0.075 0.000 1.070 217 S CB 1.602 64.836 63.200 0.058 0.000 1.004 217 S HN 0.657 nan 8.310 nan 0.000 0.493 218 V N 0.928 120.866 119.914 0.039 0.000 3.078 218 V HA 0.874 4.952 4.120 -0.069 0.000 0.311 218 V C -0.116 175.959 176.094 -0.032 0.000 1.138 218 V CA -1.080 61.217 62.300 -0.005 0.000 1.007 218 V CB 1.669 33.465 31.823 -0.045 0.000 1.045 218 V HN 0.834 nan 8.190 nan 0.000 0.432 219 S N 1.277 116.943 115.700 -0.056 0.000 2.632 219 S HA 0.360 4.789 4.470 -0.069 0.000 0.267 219 S C 1.287 175.833 174.600 -0.090 0.000 1.276 219 S CA 0.321 58.487 58.200 -0.056 0.000 0.998 219 S CB 1.269 64.444 63.200 -0.043 0.000 0.953 219 S HN 1.382 nan 8.310 nan 0.000 0.547 220 S N 0.375 116.036 115.700 -0.065 0.000 2.383 220 S HA -0.152 4.277 4.470 -0.069 0.000 0.229 220 S C 1.577 176.120 174.600 -0.095 0.000 1.030 220 S CA 1.694 59.853 58.200 -0.069 0.000 1.002 220 S CB -0.734 62.442 63.200 -0.039 0.000 0.829 220 S HN 0.771 nan 8.310 nan 0.000 0.467 221 E N 0.978 121.126 120.200 -0.087 0.000 2.072 221 E HA -0.083 4.225 4.350 -0.069 0.000 0.191 221 E C 2.417 178.932 176.600 -0.141 0.000 0.985 221 E CA 1.156 57.502 56.400 -0.090 0.000 0.801 221 E CB -0.196 29.467 29.700 -0.062 0.000 0.750 221 E HN 0.599 nan 8.360 nan 0.000 0.452 222 Q N 0.028 119.722 119.800 -0.176 0.000 2.020 222 Q HA -0.128 4.171 4.340 -0.069 0.000 0.202 222 Q C 2.291 177.968 176.000 -0.537 0.000 0.982 222 Q CA 1.614 57.252 55.803 -0.276 0.000 0.838 222 Q CB -0.109 28.486 28.738 -0.237 0.000 0.899 222 Q HN 0.193 nan 8.270 nan 0.000 0.423 223 V N 1.121 120.710 119.914 -0.540 0.000 2.427 223 V HA -0.222 3.857 4.120 -0.069 0.000 0.248 223 V C 2.200 178.054 176.094 -0.400 0.000 1.051 223 V CA 1.116 63.002 62.300 -0.690 0.000 1.048 223 V CB -0.545 31.057 31.823 -0.369 0.000 0.666 223 V HN 0.289 nan 8.190 nan 0.000 0.456 224 L N 0.710 121.796 121.223 -0.228 0.000 2.013 224 L HA -0.216 4.083 4.340 -0.069 0.000 0.212 224 L C 2.391 179.194 176.870 -0.111 0.000 1.073 224 L CA 2.216 56.984 54.840 -0.120 0.000 0.753 224 L CB -0.758 41.250 42.059 -0.086 0.000 0.890 224 L HN 0.210 nan 8.230 nan 0.000 0.432 225 K N -1.232 119.084 120.400 -0.141 0.000 2.103 225 K HA -0.182 4.097 4.320 -0.069 0.000 0.207 225 K C 1.897 178.464 176.600 -0.055 0.000 1.048 225 K CA 1.525 57.756 56.287 -0.093 0.000 0.930 225 K CB -0.349 32.097 32.500 -0.090 0.000 0.716 225 K HN 0.269 nan 8.250 nan 0.000 0.444 226 F N 0.914 120.613 119.950 -0.418 0.000 2.134 226 F HA -0.091 4.402 4.527 -0.058 0.000 0.299 226 F C 1.826 177.342 175.800 -0.475 0.000 1.097 226 F CA 1.204 58.779 58.000 -0.709 0.000 1.264 226 F CB -0.562 37.687 39.000 -1.252 0.000 1.001 226 F HN 0.019 nan 8.300 nan 0.000 0.479 227 R N 0.177 120.647 120.500 -0.050 0.000 2.328 227 R HA -0.077 4.222 4.340 -0.069 0.000 0.207 227 R C 1.284 177.622 176.300 0.063 0.000 1.056 227 R CA 0.596 56.760 56.100 0.108 0.000 1.016 227 R CB -0.246 30.121 30.300 0.111 0.000 0.872 227 R HN 0.256 nan 8.270 nan 0.000 0.471 228 K N 0.441 120.841 120.400 0.000 0.000 2.410 228 K HA 0.189 4.467 4.320 -0.069 0.000 0.200 228 K C 0.070 176.651 176.600 -0.031 0.000 1.023 228 K CA -0.028 56.250 56.287 -0.015 0.000 1.149 228 K CB 0.440 32.919 32.500 -0.034 0.000 0.859 228 K HN 0.070 nan 8.250 nan 0.000 0.514 229 L N 0.718 121.929 121.223 -0.020 0.000 2.439 229 L HA 0.216 4.515 4.340 -0.069 0.000 0.259 229 L C -0.007 176.833 176.870 -0.050 0.000 1.129 229 L CA -0.540 54.281 54.840 -0.031 0.000 0.803 229 L CB 0.813 42.883 42.059 0.018 0.000 1.161 229 L HN 0.116 nan 8.230 nan 0.000 0.462 230 N N -0.434 118.236 118.700 -0.050 0.000 2.314 230 N HA 0.278 4.977 4.740 -0.069 0.000 0.304 230 N C -0.080 175.424 175.510 -0.010 0.000 1.073 230 N CA -0.673 52.350 53.050 -0.046 0.000 0.822 230 N CB 1.823 40.310 38.487 -0.000 0.000 1.280 230 N HN 0.372 nan 8.380 nan 0.000 0.489 231 F N 0.587 120.559 119.950 0.036 0.000 2.293 231 F HA -0.021 4.444 4.527 -0.104 0.000 0.297 231 F C 1.454 177.230 175.800 -0.040 0.000 1.089 231 F CA 0.313 58.312 58.000 -0.003 0.000 1.377 231 F CB -0.224 38.785 39.000 0.015 0.000 1.051 231 F HN 0.489 nan 8.300 nan 0.000 0.511 232 N N 0.699 119.500 118.700 0.169 0.000 2.530 232 N HA 0.211 4.910 4.740 -0.069 0.000 0.277 232 N C 0.483 176.009 175.510 0.026 0.000 1.168 232 N CA 0.232 53.326 53.050 0.073 0.000 0.979 232 N CB 1.193 39.718 38.487 0.064 0.000 1.141 232 N HN 0.097 nan 8.380 nan 0.000 0.459 233 G N 0.046 108.845 108.800 -0.002 0.000 2.621 233 G HA2 0.058 3.977 3.960 -0.069 0.000 0.271 233 G HA3 0.058 3.977 3.960 -0.069 0.000 0.271 233 G C -0.284 174.608 174.900 -0.012 0.000 1.236 233 G CA -0.536 44.554 45.100 -0.018 0.000 0.958 233 G HN 0.748 nan 8.290 nan 0.000 0.512 234 E N -0.879 119.310 120.200 -0.018 0.000 2.415 234 E HA 0.330 4.638 4.350 -0.069 0.000 0.262 234 E C 1.393 177.986 176.600 -0.012 0.000 1.038 234 E CA 0.954 57.345 56.400 -0.015 0.000 0.921 234 E CB 0.277 29.965 29.700 -0.019 0.000 0.950 234 E HN 0.930 nan 8.360 nan 0.000 0.438 235 G N 3.095 111.890 108.800 -0.008 0.000 2.212 235 G HA2 -0.304 3.615 3.960 -0.069 0.000 0.266 235 G HA3 -0.304 3.615 3.960 -0.069 0.000 0.266 235 G C 0.063 174.961 174.900 -0.002 0.000 0.978 235 G CA 0.699 45.796 45.100 -0.006 0.000 0.632 235 G HN 0.594 nan 8.290 nan 0.000 0.537 236 E N 0.672 120.872 120.200 0.000 0.000 2.267 236 E HA 0.495 4.804 4.350 -0.069 0.000 0.258 236 E C -2.329 174.280 176.600 0.014 0.000 1.074 236 E CA -2.014 54.389 56.400 0.005 0.000 0.915 236 E CB 0.628 30.331 29.700 0.004 0.000 1.186 236 E HN 0.133 nan 8.360 nan 0.000 0.439 237 P HA -0.019 nan 4.420 nan 0.000 0.269 237 P C -0.879 176.444 177.300 0.038 0.000 1.215 237 P CA 0.110 63.225 63.100 0.027 0.000 0.780 237 P CB 0.442 32.159 31.700 0.029 0.000 0.898 238 E N 1.532 121.755 120.200 0.040 0.000 2.259 238 E HA 0.106 4.415 4.350 -0.069 0.000 0.281 238 E C -0.664 175.980 176.600 0.073 0.000 1.037 238 E CA -0.240 56.190 56.400 0.049 0.000 0.854 238 E CB 0.398 30.118 29.700 0.034 0.000 1.051 238 E HN 0.315 nan 8.360 nan 0.000 0.409 239 E N 5.201 125.463 120.200 0.103 0.000 2.325 239 E HA 0.153 4.462 4.350 -0.069 0.000 0.248 239 E C -1.008 175.675 176.600 0.139 0.000 0.912 239 E CA -0.862 55.636 56.400 0.163 0.000 0.782 239 E CB 0.670 30.512 29.700 0.236 0.000 1.264 239 E HN 0.423 nan 8.360 nan 0.000 0.417 240 L N 3.370 124.639 121.223 0.076 0.000 2.559 240 L HA 0.024 4.323 4.340 -0.069 0.000 0.282 240 L C 0.583 177.299 176.870 -0.257 0.000 1.232 240 L CA 1.124 55.951 54.840 -0.021 0.000 0.885 240 L CB 0.087 42.168 42.059 0.036 0.000 1.131 240 L HN 0.775 nan 8.230 nan 0.000 0.498 241 M N 5.840 125.177 119.600 -0.437 0.000 2.497 241 M HA 0.381 4.819 4.480 -0.069 0.000 0.336 241 M C -0.707 175.463 176.300 -0.217 0.000 1.378 241 M CA -0.304 54.413 55.300 -0.971 0.000 1.375 241 M CB -0.076 32.164 32.600 -0.599 0.000 1.337 241 M HN 0.435 nan 8.290 nan 0.000 0.461 242 V N 1.058 120.862 119.914 -0.184 0.000 3.114 242 V HA 0.571 4.650 4.120 -0.069 0.000 0.308 242 V C -0.416 175.695 176.094 0.028 0.000 1.168 242 V CA -0.868 61.474 62.300 0.070 0.000 1.015 242 V CB 1.998 33.953 31.823 0.221 0.000 1.050 242 V HN 0.767 nan 8.190 nan 0.000 0.433 243 D N 2.022 122.456 120.400 0.057 0.000 2.723 243 D HA -0.151 4.448 4.640 -0.069 0.000 0.236 243 D C 0.160 176.238 176.300 -0.370 0.000 1.138 243 D CA 1.336 55.374 54.000 0.064 0.000 0.676 243 D CB -0.939 39.888 40.800 0.044 0.000 1.069 243 D HN 1.069 nan 8.370 nan 0.000 0.430 244 N N 0.717 119.131 118.700 -0.476 0.000 3.259 244 N HA 0.099 4.798 4.740 -0.069 0.000 0.308 244 N C -0.049 175.103 175.510 -0.598 0.000 1.334 244 N CA -0.429 51.931 53.050 -1.150 0.000 1.202 244 N CB -0.516 37.504 38.487 -0.778 0.000 1.485 244 N HN 0.464 nan 8.380 nan 0.000 0.549 245 W N -0.602 120.507 121.300 -0.318 0.000 3.032 245 W HA 0.521 5.139 4.660 -0.070 0.000 0.335 245 W C -0.771 175.895 176.519 0.245 0.000 1.154 245 W CA -1.038 56.361 57.345 0.091 0.000 1.204 245 W CB 0.842 30.335 29.460 0.056 0.000 1.416 245 W HN -0.083 nan 8.180 nan 0.000 0.521 246 R N 3.667 124.451 120.500 0.474 0.000 2.428 246 R HA 0.433 4.732 4.340 -0.069 0.000 0.294 246 R C -2.088 174.388 176.300 0.293 0.000 1.000 246 R CA -1.507 54.742 56.100 0.248 0.000 0.960 246 R CB 1.534 31.975 30.300 0.235 0.000 1.076 246 R HN 0.162 nan 8.270 nan 0.000 0.475 247 P HA 0.048 nan 4.420 nan 0.000 0.272 247 P C -0.979 176.367 177.300 0.077 0.000 1.230 247 P CA -0.251 62.970 63.100 0.200 0.000 0.788 247 P CB 0.762 32.503 31.700 0.069 0.000 0.949 248 A N 2.886 125.737 122.820 0.051 0.000 2.546 248 A HA 0.088 4.367 4.320 -0.069 0.000 0.243 248 A C 0.526 178.089 177.584 -0.035 0.000 1.063 248 A CA 0.141 52.162 52.037 -0.027 0.000 0.757 248 A CB -0.406 18.570 19.000 -0.039 0.000 0.991 248 A HN 0.443 nan 8.150 nan 0.000 0.503 249 Q N 2.093 121.863 119.800 -0.050 0.000 2.226 249 Q HA 0.458 4.757 4.340 -0.069 0.000 0.256 249 Q C -2.388 173.585 176.000 -0.044 0.000 0.962 249 Q CA -2.072 53.710 55.803 -0.035 0.000 0.887 249 Q CB 0.894 29.626 28.738 -0.011 0.000 1.282 249 Q HN 0.622 nan 8.270 nan 0.000 0.449 250 P HA -0.004 nan 4.420 nan 0.000 0.268 250 P C 0.517 177.797 177.300 -0.032 0.000 1.204 250 P CA -0.191 62.887 63.100 -0.036 0.000 0.768 250 P CB 0.857 32.541 31.700 -0.026 0.000 0.842 251 L N 2.894 124.088 121.223 -0.050 0.000 2.201 251 L HA -0.159 4.140 4.340 -0.069 0.000 0.212 251 L C 1.296 178.162 176.870 -0.007 0.000 1.105 251 L CA 1.576 56.387 54.840 -0.049 0.000 0.775 251 L CB -0.645 41.367 42.059 -0.079 0.000 0.913 251 L HN 0.431 nan 8.230 nan 0.000 0.440 252 K N -0.642 119.755 120.400 -0.005 0.000 1.751 252 K HA -0.304 3.975 4.320 -0.069 0.000 0.134 252 K C 0.199 176.806 176.600 0.013 0.000 1.167 252 K CA 1.853 58.145 56.287 0.008 0.000 0.330 252 K CB -1.686 30.827 32.500 0.022 0.000 0.663 252 K HN 0.362 nan 8.250 nan 0.000 0.817 253 N N 2.963 121.678 118.700 0.026 0.000 3.114 253 N HA 0.205 4.903 4.740 -0.069 0.000 0.289 253 N C -0.437 175.099 175.510 0.045 0.000 1.519 253 N CA -0.026 53.041 53.050 0.029 0.000 1.026 253 N CB 0.753 39.257 38.487 0.027 0.000 1.306 253 N HN 0.211 nan 8.380 nan 0.000 0.495 254 R N 0.170 120.697 120.500 0.046 0.000 2.837 254 R HA 0.407 4.706 4.340 -0.069 0.000 0.271 254 R C -0.788 175.544 176.300 0.053 0.000 0.993 254 R CA -0.665 55.479 56.100 0.073 0.000 0.931 254 R CB 2.433 32.802 30.300 0.114 0.000 1.206 254 R HN 0.209 nan 8.270 nan 0.000 0.474 255 Q N 1.708 121.553 119.800 0.075 0.000 2.356 255 Q HA 0.443 4.741 4.340 -0.069 0.000 0.270 255 Q C -1.227 174.828 176.000 0.092 0.000 1.058 255 Q CA -0.659 55.179 55.803 0.058 0.000 0.802 255 Q CB 1.853 30.622 28.738 0.053 0.000 1.303 255 Q HN 0.525 nan 8.270 nan 0.000 0.444 256 I N 3.610 124.215 120.570 0.059 0.000 2.342 256 I HA 0.271 4.400 4.170 -0.069 0.000 0.291 256 I C -0.289 175.902 176.117 0.124 0.000 1.010 256 I CA -0.254 61.108 61.300 0.103 0.000 1.308 256 I CB 0.973 38.969 38.000 -0.006 0.000 1.400 256 I HN 0.359 nan 8.210 nan 0.000 0.488 257 K N 5.485 125.986 120.400 0.169 0.000 2.206 257 K HA 0.739 5.017 4.320 -0.069 0.000 0.264 257 K C -0.609 176.055 176.600 0.107 0.000 0.967 257 K CA -0.586 55.761 56.287 0.100 0.000 0.844 257 K CB 2.112 34.653 32.500 0.068 0.000 1.099 257 K HN 0.676 nan 8.250 nan 0.000 0.441 258 A N 0.961 123.755 122.820 -0.044 0.000 2.325 258 A HA 0.295 4.574 4.320 -0.069 0.000 0.333 258 A C 0.689 177.954 177.584 -0.532 0.000 1.155 258 A CA -0.611 51.283 52.037 -0.238 0.000 0.814 258 A CB 0.941 19.678 19.000 -0.437 0.000 1.206 258 A HN 0.775 nan 8.150 nan 0.000 0.482 259 S N 0.394 115.740 115.700 -0.590 0.000 2.575 259 S HA 0.346 4.775 4.470 -0.069 0.000 0.215 259 S C 0.047 174.421 174.600 -0.376 0.000 0.966 259 S CA 0.054 57.863 58.200 -0.653 0.000 0.911 259 S CB -0.735 61.826 63.200 -1.064 0.000 0.780 259 S HN 1.110 nan 8.310 nan 0.000 0.514 260 F N -0.518 119.187 119.950 -0.408 0.000 2.620 260 F HA 0.824 5.310 4.527 -0.069 0.000 0.320 260 F C -0.464 175.509 175.800 0.289 0.000 1.069 260 F CA -1.838 56.132 58.000 -0.049 0.000 0.953 260 F CB 1.053 39.964 39.000 -0.148 0.000 1.322 260 F HN -0.172 nan 8.300 nan 0.000 0.479 261 K N 0.000 120.594 120.400 0.323 0.000 2.780 261 K HA 0.000 4.279 4.320 -0.069 0.000 0.191 261 K CA 0.000 56.343 56.287 0.094 0.000 0.838 261 K CB 0.000 32.405 32.500 -0.158 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543